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 1r8i_1_A DATA FIRST_RESID 32 DATA SEQUENCE TELIKQGEQL EQMAQQLEQL KSQLETQKNM YESMAKTTNL GDLLGTSTNT DATA SEQUENCE LANNLPDNWK EVYSDAMNSS SSVTPSVNSM MGQFNAEVDD MTPSEAIAYM DATA SEQUENCE NKKLAEKGAY DRVMAEKAYN NQMQELSDMQ ALTEQIKSTP DLKSIADLQA DATA SEQUENCE RIQTSQGAIQ GEQAKLNLMN MLQQSQDKLL RAQKDRA 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.700 174.700 -0.000 0.000 1.109 32 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 32 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 33 E N -0.044 120.156 120.200 -0.000 0.000 2.948 33 E HA 0.770 5.120 4.350 0.000 0.000 0.186 33 E C 1.648 178.248 176.600 -0.000 0.000 0.951 33 E CA 0.912 57.312 56.400 -0.000 0.000 1.308 33 E CB -1.049 28.651 29.700 -0.000 0.000 1.037 33 E HN 1.436 nan 8.360 nan 0.000 0.469 34 L N -0.257 120.966 121.223 -0.000 0.000 2.068 34 L HA 0.513 4.853 4.340 0.000 0.000 0.204 34 L C 3.015 179.885 176.870 -0.000 0.000 1.076 34 L CA 2.381 57.221 54.840 -0.000 0.000 0.753 34 L CB -1.193 40.866 42.059 -0.000 0.000 0.910 34 L HN 1.010 nan 8.230 nan 0.000 0.439 35 I N -0.560 120.010 120.570 -0.000 0.000 3.427 35 I HA 0.354 4.524 4.170 0.000 0.000 0.288 35 I C 2.687 178.804 176.117 -0.000 0.000 1.249 35 I CA 1.740 63.039 61.300 -0.000 0.000 1.421 35 I CB -1.559 36.441 38.000 -0.000 0.000 1.086 35 I HN 0.618 nan 8.210 nan 0.000 0.448 36 K N 0.265 120.665 120.400 -0.000 0.000 2.439 36 K HA 0.157 4.477 4.320 0.000 0.000 0.197 36 K C 2.061 178.661 176.600 -0.000 0.000 1.041 36 K CA 1.620 57.907 56.287 -0.000 0.000 0.970 36 K CB -1.270 31.230 32.500 -0.000 0.000 0.773 36 K HN 0.997 nan 8.250 nan 0.000 0.479 37 Q N -0.345 119.455 119.800 -0.000 0.000 2.089 37 Q HA 0.188 4.528 4.340 0.000 0.000 0.195 37 Q C 2.688 178.688 176.000 -0.000 0.000 0.963 37 Q CA 1.194 56.997 55.803 -0.000 0.000 0.834 37 Q CB -1.105 27.633 28.738 -0.000 0.000 0.906 37 Q HN 0.697 nan 8.270 nan 0.000 0.452 38 G N 0.597 109.397 108.800 -0.000 0.000 2.527 38 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 38 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 38 G C 1.362 176.262 174.900 0.000 0.000 1.117 38 G CA 1.057 46.157 45.100 -0.000 0.000 0.759 38 G HN 0.648 nan 8.290 nan 0.000 0.556 39 E N -0.014 120.186 120.200 0.000 0.000 2.011 39 E HA -0.123 4.227 4.350 0.000 0.000 0.191 39 E C 2.297 178.897 176.600 0.000 0.000 0.980 39 E CA 0.637 57.038 56.400 0.000 0.000 0.814 39 E CB -0.394 29.306 29.700 0.000 0.000 0.775 39 E HN 0.453 nan 8.360 nan 0.000 0.454 40 Q N 0.648 120.448 119.800 0.000 0.000 2.197 40 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 40 Q C 2.447 178.447 176.000 0.000 0.000 0.984 40 Q CA 1.200 57.003 55.803 0.000 0.000 0.869 40 Q CB -0.101 28.637 28.738 -0.000 0.000 0.906 40 Q HN 0.374 nan 8.270 nan 0.000 0.426 41 L N 0.347 121.570 121.223 0.000 0.000 2.005 41 L HA -0.207 4.133 4.340 0.000 0.000 0.207 41 L C 2.383 179.253 176.870 0.000 0.000 1.072 41 L CA 1.883 56.723 54.840 0.000 0.000 0.744 41 L CB -0.218 41.841 42.059 -0.000 0.000 0.895 41 L HN 0.186 nan 8.230 nan 0.000 0.433 42 E N -0.166 120.034 120.200 0.000 0.000 2.110 42 E HA -0.312 4.038 4.350 0.000 0.000 0.193 42 E C 2.150 178.750 176.600 0.001 0.000 0.988 42 E CA 1.572 57.973 56.400 0.000 0.000 0.804 42 E CB -0.161 29.539 29.700 0.000 0.000 0.745 42 E HN 0.475 nan 8.360 nan 0.000 0.458 43 Q N -0.656 119.144 119.800 0.001 0.000 2.152 43 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 43 Q C 2.123 178.124 176.000 0.001 0.000 0.985 43 Q CA 2.103 57.906 55.803 0.001 0.000 0.863 43 Q CB -0.102 28.636 28.738 0.001 0.000 0.904 43 Q HN 0.406 nan 8.270 nan 0.000 0.422 44 M N -0.906 118.694 119.600 0.001 0.000 2.066 44 M HA -0.185 4.295 4.480 0.000 0.000 0.259 44 M C 2.294 178.594 176.300 0.001 0.000 1.074 44 M CA 1.528 56.828 55.300 0.001 0.000 1.114 44 M CB -0.380 32.220 32.600 0.001 0.000 1.306 44 M HN 0.296 nan 8.290 nan 0.000 0.411 45 A N -0.081 122.739 122.820 0.001 0.000 2.054 45 A HA -0.278 4.042 4.320 0.000 0.000 0.223 45 A C 1.925 179.510 177.584 0.001 0.000 1.169 45 A CA 1.986 54.023 52.037 0.001 0.000 0.655 45 A CB -0.819 18.181 19.000 0.001 0.000 0.812 45 A HN 0.662 nan 8.150 nan 0.000 0.462 46 Q N -1.494 118.306 119.800 0.001 0.000 2.033 46 Q HA -0.158 4.182 4.340 0.000 0.000 0.196 46 Q C 2.374 178.376 176.000 0.002 0.000 0.970 46 Q CA 1.238 57.042 55.803 0.002 0.000 0.828 46 Q CB -0.217 28.522 28.738 0.001 0.000 0.895 46 Q HN 0.789 nan 8.270 nan 0.000 0.440 47 Q N 0.570 120.371 119.800 0.002 0.000 2.133 47 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 47 Q C 2.133 178.135 176.000 0.004 0.000 0.991 47 Q CA 1.299 57.103 55.803 0.003 0.000 0.867 47 Q CB -0.133 28.607 28.738 0.003 0.000 0.911 47 Q HN 0.361 nan 8.270 nan 0.000 0.417 48 L N -0.034 121.191 121.223 0.003 0.000 1.943 48 L HA -0.234 4.106 4.340 0.000 0.000 0.215 48 L C 2.478 179.351 176.870 0.004 0.000 1.074 48 L CA 1.519 56.361 54.840 0.004 0.000 0.759 48 L CB -0.610 41.451 42.059 0.003 0.000 0.888 48 L HN 0.215 nan 8.230 nan 0.000 0.433 49 E N 0.080 120.282 120.200 0.003 0.000 2.219 49 E HA -0.297 4.053 4.350 0.000 0.000 0.198 49 E C 2.085 178.686 176.600 0.003 0.000 0.998 49 E CA 1.504 57.905 56.400 0.003 0.000 0.818 49 E CB -0.088 29.613 29.700 0.002 0.000 0.741 49 E HN 0.378 nan 8.360 nan 0.000 0.477 50 Q N -0.778 119.024 119.800 0.003 0.000 2.137 50 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 50 Q C 2.138 178.142 176.000 0.006 0.000 0.960 50 Q CA 0.951 56.756 55.803 0.004 0.000 0.847 50 Q CB 0.029 28.769 28.738 0.004 0.000 0.915 50 Q HN 0.362 nan 8.270 nan 0.000 0.448 51 L N 0.263 121.490 121.223 0.008 0.000 2.072 51 L HA -0.140 4.200 4.340 0.000 0.000 0.205 51 L C 2.118 178.996 176.870 0.013 0.000 1.079 51 L CA 1.084 55.931 54.840 0.012 0.000 0.752 51 L CB -0.232 41.834 42.059 0.012 0.000 0.906 51 L HN 0.105 nan 8.230 nan 0.000 0.436 52 K N -0.763 119.643 120.400 0.010 0.000 2.442 52 K HA -0.151 4.169 4.320 0.000 0.000 0.199 52 K C 2.241 178.843 176.600 0.004 0.000 1.044 52 K CA 1.008 57.301 56.287 0.009 0.000 0.941 52 K CB -0.064 32.439 32.500 0.006 0.000 0.759 52 K HN 0.129 nan 8.250 nan 0.000 0.472 53 S N 0.782 116.484 115.700 0.003 0.000 2.387 53 S HA -0.068 4.402 4.470 0.000 0.000 0.221 53 S C 1.817 176.415 174.600 -0.003 0.000 1.041 53 S CA 0.619 58.817 58.200 -0.002 0.000 0.959 53 S CB 0.132 63.332 63.200 -0.001 0.000 0.843 53 S HN 0.259 nan 8.310 nan 0.000 0.488 54 Q N 0.481 120.283 119.800 0.004 0.000 2.030 54 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 54 Q C 2.187 178.188 176.000 0.002 0.000 0.986 54 Q CA 1.541 57.348 55.803 0.007 0.000 0.843 54 Q CB -0.439 28.310 28.738 0.019 0.000 0.904 54 Q HN 0.384 nan 8.270 nan 0.000 0.420 55 L N 1.410 122.643 121.223 0.015 0.000 2.021 55 L HA -0.287 4.053 4.340 0.000 0.000 0.215 55 L C 2.291 179.123 176.870 -0.063 0.000 1.074 55 L CA 2.172 57.024 54.840 0.020 0.000 0.760 55 L CB -0.463 41.628 42.059 0.053 0.000 0.889 55 L HN 0.193 nan 8.230 nan 0.000 0.433 56 E N -1.284 118.886 120.200 -0.049 0.000 2.085 56 E HA -0.198 4.152 4.350 0.000 0.000 0.194 56 E C 2.005 178.548 176.600 -0.094 0.000 0.994 56 E CA 2.042 58.399 56.400 -0.072 0.000 0.801 56 E CB -0.376 29.301 29.700 -0.039 0.000 0.743 56 E HN 0.537 nan 8.360 nan 0.000 0.453 57 T N 0.505 115.020 114.554 -0.064 0.000 2.588 57 T HA -0.187 4.163 4.350 0.000 0.000 0.261 57 T C 1.749 176.398 174.700 -0.086 0.000 1.069 57 T CA 1.633 63.701 62.100 -0.053 0.000 1.172 57 T CB -0.370 68.484 68.868 -0.023 0.000 0.863 57 T HN 0.282 nan 8.240 nan 0.000 0.408 58 Q N 0.781 120.532 119.800 -0.082 0.000 2.047 58 Q HA -0.263 4.077 4.340 0.000 0.000 0.211 58 Q C 2.383 178.174 176.000 -0.348 0.000 1.005 58 Q CA 1.995 57.740 55.803 -0.096 0.000 0.866 58 Q CB -0.301 28.451 28.738 0.023 0.000 0.938 58 Q HN 0.444 nan 8.270 nan 0.000 0.414 59 K N 0.799 120.773 120.400 -0.710 0.000 2.015 59 K HA -0.256 4.064 4.320 0.000 0.000 0.216 59 K C 1.659 178.048 176.600 -0.352 0.000 1.052 59 K CA 2.103 57.806 56.287 -0.974 0.000 0.937 59 K CB -0.191 31.922 32.500 -0.644 0.000 0.719 59 K HN 0.258 nan 8.250 nan 0.000 0.446 60 N N 0.277 118.861 118.700 -0.193 0.000 2.025 60 N HA -0.216 4.524 4.740 0.000 0.000 0.194 60 N C 2.013 177.513 175.510 -0.016 0.000 1.044 60 N CA 1.703 54.709 53.050 -0.073 0.000 0.851 60 N CB -0.164 38.290 38.487 -0.055 0.000 1.036 60 N HN 0.262 nan 8.380 nan 0.000 0.422 61 M N 0.450 120.039 119.600 -0.019 0.000 2.110 61 M HA -0.304 4.176 4.480 0.000 0.000 0.257 61 M C 2.153 178.487 176.300 0.056 0.000 1.071 61 M CA 1.761 57.070 55.300 0.014 0.000 1.096 61 M CB -0.434 32.175 32.600 0.014 0.000 1.300 61 M HN 0.299 nan 8.290 nan 0.000 0.411 62 Y N 1.257 121.528 120.300 -0.048 0.000 2.069 62 Y HA -0.339 4.211 4.550 -0.000 0.000 0.278 62 Y C 2.074 177.993 175.900 0.031 0.000 1.175 62 Y CA 2.421 60.530 58.100 0.016 0.000 1.134 62 Y CB -0.395 38.112 38.460 0.079 0.000 0.965 62 Y HN 0.390 nan 8.280 nan 0.000 0.498 63 E N -0.233 120.200 120.200 0.390 0.000 2.130 63 E HA -0.284 4.066 4.350 0.000 0.000 0.196 63 E C 2.376 179.036 176.600 0.100 0.000 0.998 63 E CA 1.300 57.862 56.400 0.271 0.000 0.806 63 E CB -0.457 29.332 29.700 0.149 0.000 0.738 63 E HN 0.520 nan 8.360 nan 0.000 0.459 64 S N 0.914 116.645 115.700 0.051 0.000 2.377 64 S HA -0.240 4.230 4.470 0.000 0.000 0.224 64 S C 2.107 176.706 174.600 -0.000 0.000 1.042 64 S CA 1.763 59.973 58.200 0.018 0.000 1.086 64 S CB -0.165 63.040 63.200 0.008 0.000 0.995 64 S HN 0.176 nan 8.310 nan 0.000 0.428 65 M N 1.116 120.694 119.600 -0.037 0.000 2.080 65 M HA -0.071 4.409 4.480 0.000 0.000 0.260 65 M C 2.499 178.803 176.300 0.007 0.000 1.068 65 M CA 1.653 56.935 55.300 -0.030 0.000 1.109 65 M CB -0.723 31.839 32.600 -0.063 0.000 1.342 65 M HN 0.517 nan 8.290 nan 0.000 0.405 66 A N 0.325 123.119 122.820 -0.044 0.000 2.234 66 A HA -0.142 4.178 4.320 0.000 0.000 0.216 66 A C 1.690 179.319 177.584 0.075 0.000 1.167 66 A CA 1.441 53.537 52.037 0.098 0.000 0.698 66 A CB -0.543 18.555 19.000 0.165 0.000 0.779 66 A HN 0.511 nan 8.150 nan 0.000 0.475 67 K N -0.815 119.607 120.400 0.038 0.000 2.455 67 K HA 0.122 4.442 4.320 0.000 0.000 0.206 67 K C 0.278 176.875 176.600 -0.006 0.000 1.027 67 K CA 0.741 57.042 56.287 0.022 0.000 1.113 67 K CB 0.538 33.058 32.500 0.033 0.000 0.850 67 K HN 0.488 nan 8.250 nan 0.000 0.503 68 T N -4.722 109.817 114.554 -0.026 0.000 3.732 68 T HA 0.033 4.383 4.350 0.000 0.000 0.317 68 T C 1.209 175.866 174.700 -0.072 0.000 0.896 68 T CA -0.326 61.751 62.100 -0.038 0.000 0.976 68 T CB 0.078 68.933 68.868 -0.022 0.000 1.195 68 T HN -0.150 nan 8.240 nan 0.000 0.594 69 T N 2.989 117.465 114.554 -0.130 0.000 2.595 69 T HA -0.112 4.238 4.350 0.000 0.000 0.264 69 T C 1.422 176.006 174.700 -0.193 0.000 1.058 69 T CA 1.498 63.456 62.100 -0.237 0.000 1.166 69 T CB -0.385 68.143 68.868 -0.567 0.000 0.863 69 T HN 0.545 nan 8.240 nan 0.000 0.415 70 N N -0.582 118.013 118.700 -0.175 0.000 2.921 70 N HA -0.174 4.566 4.740 0.000 0.000 0.205 70 N C 1.019 176.441 175.510 -0.146 0.000 0.945 70 N CA 0.982 53.957 53.050 -0.125 0.000 1.048 70 N CB -1.447 36.988 38.487 -0.087 0.000 0.981 70 N HN 0.332 nan 8.380 nan 0.000 0.590 71 L N 2.036 123.128 121.223 -0.219 0.000 2.369 71 L HA -0.066 4.274 4.340 0.000 0.000 0.220 71 L C 2.094 178.874 176.870 -0.149 0.000 1.119 71 L CA 2.531 57.251 54.840 -0.200 0.000 0.780 71 L CB -0.710 41.162 42.059 -0.312 0.000 0.906 71 L HN 0.392 nan 8.230 nan 0.000 0.442 72 G N -1.717 106.994 108.800 -0.148 0.000 2.679 72 G HA2 -0.142 3.818 3.960 0.000 0.000 0.212 72 G HA3 -0.142 3.818 3.960 0.000 0.000 0.212 72 G C 0.727 175.589 174.900 -0.063 0.000 1.137 72 G CA 0.593 45.637 45.100 -0.093 0.000 0.787 72 G HN 0.478 nan 8.290 nan 0.000 0.534 73 D N 0.163 120.524 120.400 -0.065 0.000 2.643 73 D HA 0.266 4.906 4.640 0.000 0.000 0.244 73 D C 0.828 177.104 176.300 -0.040 0.000 1.257 73 D CA -0.009 53.963 54.000 -0.045 0.000 0.831 73 D CB 0.668 41.443 40.800 -0.043 0.000 1.043 73 D HN 0.291 nan 8.370 nan 0.000 0.488 74 L N -0.034 121.164 121.223 -0.041 0.000 3.573 74 L HA 0.220 4.560 4.340 0.000 0.000 0.335 74 L C 0.900 177.755 176.870 -0.024 0.000 1.321 74 L CA 0.145 54.967 54.840 -0.031 0.000 1.009 74 L CB 0.657 42.695 42.059 -0.035 0.000 1.417 74 L HN -0.104 nan 8.230 nan 0.000 0.619 75 L N -0.077 121.132 121.223 -0.024 0.000 2.857 75 L HA 0.441 4.781 4.340 0.000 0.000 0.249 75 L C 1.115 177.979 176.870 -0.010 0.000 1.172 75 L CA -0.141 54.689 54.840 -0.016 0.000 0.980 75 L CB 0.441 42.489 42.059 -0.018 0.000 1.299 75 L HN 0.201 nan 8.230 nan 0.000 0.535 76 G N -0.371 108.423 108.800 -0.011 0.000 2.511 76 G HA2 0.329 4.289 3.960 0.000 0.000 0.316 76 G HA3 0.329 4.289 3.960 0.000 0.000 0.316 76 G C 1.019 175.916 174.900 -0.004 0.000 1.210 76 G CA 0.333 45.429 45.100 -0.007 0.000 0.969 76 G HN 0.157 nan 8.290 nan 0.000 0.492 77 T N -2.675 111.877 114.554 -0.003 0.000 2.995 77 T HA -0.112 4.238 4.350 0.000 0.000 0.269 77 T C 2.248 176.947 174.700 -0.002 0.000 1.091 77 T CA 1.624 63.724 62.100 -0.001 0.000 1.128 77 T CB -0.049 68.819 68.868 0.000 0.000 0.891 77 T HN 0.415 nan 8.240 nan 0.000 0.492 78 S N 1.476 117.174 115.700 -0.004 0.000 2.515 78 S HA -0.045 4.425 4.470 0.000 0.000 0.231 78 S C 2.051 176.648 174.600 -0.005 0.000 0.987 78 S CA 1.286 59.484 58.200 -0.005 0.000 0.936 78 S CB -0.666 62.530 63.200 -0.006 0.000 0.766 78 S HN 0.864 nan 8.310 nan 0.000 0.528 79 T N -2.321 112.229 114.554 -0.006 0.000 2.978 79 T HA 0.212 4.562 4.350 0.000 0.000 0.248 79 T C 1.419 176.117 174.700 -0.003 0.000 1.018 79 T CA 0.536 62.632 62.100 -0.006 0.000 1.026 79 T CB -0.684 68.178 68.868 -0.010 0.000 1.032 79 T HN 0.269 nan 8.240 nan 0.000 0.485 80 N N 2.322 121.021 118.700 -0.001 0.000 2.287 80 N HA -0.230 4.510 4.740 0.000 0.000 0.195 80 N C 1.542 177.053 175.510 0.003 0.000 0.922 80 N CA 2.850 55.901 53.050 0.003 0.000 0.929 80 N CB -0.700 37.789 38.487 0.004 0.000 1.068 80 N HN 0.870 nan 8.380 nan 0.000 0.696 81 T N -3.378 111.176 114.554 0.001 0.000 4.042 81 T HA 0.413 4.763 4.350 0.000 0.000 0.252 81 T C 1.537 176.236 174.700 -0.001 0.000 0.951 81 T CA 0.817 62.917 62.100 0.000 0.000 1.528 81 T CB -0.946 67.922 68.868 -0.000 0.000 2.404 81 T HN 0.698 nan 8.240 nan 0.000 0.398 82 L N -0.510 120.711 121.223 -0.002 0.000 4.191 82 L HA 0.250 4.590 4.340 0.000 0.000 0.480 82 L C 0.755 177.623 176.870 -0.003 0.000 1.095 82 L CA 0.899 55.737 54.840 -0.003 0.000 0.747 82 L CB -2.948 39.108 42.059 -0.004 0.000 1.700 82 L HN 1.423 nan 8.230 nan 0.000 0.835 83 A N 0.194 123.012 122.820 -0.002 0.000 2.273 83 A HA 0.804 5.124 4.320 0.000 0.000 0.320 83 A C 0.715 178.297 177.584 -0.002 0.000 1.358 83 A CA 0.664 52.699 52.037 -0.002 0.000 0.910 83 A CB -0.351 18.649 19.000 -0.000 0.000 1.159 83 A HN 2.243 nan 8.150 nan 0.000 0.526 84 N N 2.265 120.963 118.700 -0.003 0.000 2.235 84 N HA 0.414 5.154 4.740 0.000 0.000 0.267 84 N C 0.162 175.671 175.510 -0.002 0.000 1.298 84 N CA 0.313 53.362 53.050 -0.002 0.000 0.936 84 N CB 0.063 38.548 38.487 -0.003 0.000 1.035 84 N HN 0.723 nan 8.380 nan 0.000 0.451 85 N N -2.300 116.400 118.700 -0.001 0.000 2.504 85 N HA 0.558 5.298 4.740 0.000 0.000 0.268 85 N C -1.028 174.483 175.510 0.001 0.000 1.184 85 N CA -0.294 52.756 53.050 -0.000 0.000 0.875 85 N CB 2.137 40.623 38.487 -0.001 0.000 1.630 85 N HN 0.552 nan 8.380 nan 0.000 0.486 86 L N 1.602 122.827 121.223 0.003 0.000 4.757 86 L HA 0.247 4.587 4.340 0.000 0.000 0.477 86 L C -2.249 174.626 176.870 0.008 0.000 0.932 86 L CA 0.176 55.019 54.840 0.005 0.000 1.868 86 L CB 0.496 42.558 42.059 0.005 0.000 1.883 86 L HN 0.377 nan 8.230 nan 0.000 0.620 87 P HA 0.125 nan 4.420 nan 0.000 0.235 87 P C -0.469 176.838 177.300 0.011 0.000 1.765 87 P CA -0.026 63.080 63.100 0.010 0.000 1.034 87 P CB -0.872 30.830 31.700 0.003 0.000 1.984 88 D N 1.399 121.807 120.400 0.013 0.000 2.243 88 D HA -0.180 4.460 4.640 0.000 0.000 0.237 88 D C 1.707 178.017 176.300 0.017 0.000 1.364 88 D CA -0.257 53.751 54.000 0.013 0.000 0.927 88 D CB 0.059 40.867 40.800 0.013 0.000 1.216 88 D HN 0.100 nan 8.370 nan 0.000 0.517 89 N N -0.194 118.516 118.700 0.016 0.000 2.096 89 N HA -0.384 4.357 4.740 0.000 0.000 0.195 89 N C 2.165 177.691 175.510 0.026 0.000 1.017 89 N CA 2.590 55.651 53.050 0.019 0.000 0.870 89 N CB -1.697 36.799 38.487 0.016 0.000 1.024 89 N HN 0.791 nan 8.380 nan 0.000 0.434 90 W N 1.305 122.621 121.300 0.028 0.000 2.596 90 W HA 0.027 4.687 4.660 0.000 0.000 0.255 90 W C 1.870 178.420 176.519 0.050 0.000 1.232 90 W CA 0.632 57.998 57.345 0.034 0.000 1.230 90 W CB -1.567 27.911 29.460 0.031 0.000 1.141 90 W HN 0.208 nan 8.180 nan 0.000 0.628 91 K N 0.502 120.933 120.400 0.052 0.000 2.809 91 K HA -0.064 4.256 4.320 0.000 0.000 0.224 91 K C 1.256 177.924 176.600 0.113 0.000 0.946 91 K CA 1.122 57.455 56.287 0.077 0.000 1.059 91 K CB -0.371 32.159 32.500 0.050 0.000 0.877 91 K HN 0.694 nan 8.250 nan 0.000 0.478 92 E N -0.703 119.550 120.200 0.089 0.000 2.431 92 E HA -0.041 4.309 4.350 0.000 0.000 0.200 92 E C 1.531 178.177 176.600 0.077 0.000 0.995 92 E CA 0.071 56.519 56.400 0.081 0.000 0.915 92 E CB 0.445 30.174 29.700 0.048 0.000 0.930 92 E HN 0.053 nan 8.360 nan 0.000 0.496 93 V N 1.235 121.200 119.914 0.084 0.000 2.380 93 V HA -0.302 3.818 4.120 0.000 0.000 0.251 93 V C 2.111 178.262 176.094 0.094 0.000 1.063 93 V CA 1.945 64.290 62.300 0.074 0.000 1.055 93 V CB -0.591 31.278 31.823 0.076 0.000 0.657 93 V HN 0.378 nan 8.190 nan 0.000 0.455 94 Y N 1.785 122.099 120.300 0.023 0.000 2.333 94 Y HA -0.239 4.311 4.550 -0.000 0.000 0.290 94 Y C 2.698 178.613 175.900 0.025 0.000 1.144 94 Y CA 1.516 59.633 58.100 0.028 0.000 1.228 94 Y CB -0.344 38.138 38.460 0.037 0.000 0.985 94 Y HN 0.415 nan 8.280 nan 0.000 0.542 95 S N -0.649 114.995 115.700 -0.094 0.000 2.357 95 S HA -0.162 4.308 4.470 0.000 0.000 0.221 95 S C 1.756 176.265 174.600 -0.152 0.000 1.031 95 S CA 1.155 59.252 58.200 -0.172 0.000 0.982 95 S CB -0.667 62.512 63.200 -0.035 0.000 0.853 95 S HN 0.506 nan 8.310 nan 0.000 0.458 96 D N 2.761 123.117 120.400 -0.074 0.000 2.092 96 D HA -0.074 4.566 4.640 0.000 0.000 0.193 96 D C 2.384 178.639 176.300 -0.075 0.000 0.994 96 D CA 1.586 55.554 54.000 -0.054 0.000 0.828 96 D CB -0.807 39.981 40.800 -0.019 0.000 0.963 96 D HN 0.568 nan 8.370 nan 0.000 0.450 97 A N 1.084 123.855 122.820 -0.080 0.000 1.892 97 A HA -0.202 4.118 4.320 0.000 0.000 0.218 97 A C 2.222 179.732 177.584 -0.122 0.000 1.188 97 A CA 1.969 53.960 52.037 -0.075 0.000 0.631 97 A CB -0.667 18.310 19.000 -0.039 0.000 0.822 97 A HN 0.230 nan 8.150 nan 0.000 0.447 98 M N -0.658 118.800 119.600 -0.236 0.000 2.506 98 M HA -0.009 4.471 4.480 0.000 0.000 0.260 98 M C 1.488 177.702 176.300 -0.144 0.000 1.104 98 M CA 1.026 56.191 55.300 -0.226 0.000 1.112 98 M CB -0.247 32.111 32.600 -0.403 0.000 1.401 98 M HN 0.572 nan 8.290 nan 0.000 0.473 99 N N -0.585 118.040 118.700 -0.126 0.000 2.173 99 N HA -0.024 4.716 4.740 0.000 0.000 0.184 99 N C -0.067 175.410 175.510 -0.056 0.000 1.025 99 N CA 0.412 53.414 53.050 -0.080 0.000 0.852 99 N CB 0.046 38.493 38.487 -0.066 0.000 0.998 99 N HN 0.153 nan 8.380 nan 0.000 0.427 100 S N 1.008 116.678 115.700 -0.051 0.000 3.799 100 S HA -0.122 4.348 4.470 0.000 0.000 0.454 100 S C 1.350 175.931 174.600 -0.033 0.000 1.130 100 S CA -0.025 58.154 58.200 -0.035 0.000 0.966 100 S CB 0.226 63.407 63.200 -0.032 0.000 0.680 100 S HN 0.414 nan 8.310 nan 0.000 0.496 101 S N 2.473 118.158 115.700 -0.026 0.000 2.402 101 S HA 0.007 4.477 4.470 0.000 0.000 0.229 101 S C 0.795 175.381 174.600 -0.023 0.000 1.021 101 S CA 0.591 58.778 58.200 -0.023 0.000 0.974 101 S CB 0.039 63.228 63.200 -0.018 0.000 0.800 101 S HN 0.540 nan 8.310 nan 0.000 0.484 102 S N -0.283 115.404 115.700 -0.023 0.000 2.732 102 S HA 0.844 5.314 4.470 0.000 0.000 0.293 102 S C -0.777 173.806 174.600 -0.029 0.000 1.159 102 S CA -0.299 57.885 58.200 -0.026 0.000 0.847 102 S CB 2.125 65.311 63.200 -0.023 0.000 1.169 102 S HN 0.786 nan 8.310 nan 0.000 0.501 103 S N -0.960 114.718 115.700 -0.037 0.000 2.643 103 S HA 0.520 4.990 4.470 0.000 0.000 0.266 103 S C -0.210 174.345 174.600 -0.074 0.000 1.130 103 S CA -0.565 57.607 58.200 -0.046 0.000 0.817 103 S CB 0.528 63.698 63.200 -0.049 0.000 1.107 103 S HN 0.313 nan 8.310 nan 0.000 0.471 104 V N 1.035 120.881 119.914 -0.113 0.000 2.521 104 V HA 0.195 4.315 4.120 0.000 0.000 0.239 104 V C 1.455 177.387 176.094 -0.271 0.000 1.053 104 V CA 1.555 63.743 62.300 -0.186 0.000 1.073 104 V CB -0.515 31.169 31.823 -0.232 0.000 0.746 104 V HN 1.105 nan 8.190 nan 0.000 0.476 105 T N -0.385 113.967 114.554 -0.337 0.000 2.913 105 T HA 0.359 4.709 4.350 0.000 0.000 0.287 105 T C -2.682 171.920 174.700 -0.164 0.000 1.008 105 T CA -2.046 59.863 62.100 -0.318 0.000 1.067 105 T CB 0.943 69.576 68.868 -0.392 0.000 0.996 105 T HN 0.203 nan 8.240 nan 0.000 0.513 106 P HA -0.067 nan 4.420 nan 0.000 0.255 106 P C 0.430 177.696 177.300 -0.058 0.000 1.141 106 P CA 0.247 63.301 63.100 -0.076 0.000 0.767 106 P CB -0.111 31.553 31.700 -0.060 0.000 0.726 107 S N 2.065 117.735 115.700 -0.049 0.000 2.626 107 S HA -0.055 4.415 4.470 0.000 0.000 0.303 107 S C 1.415 175.998 174.600 -0.028 0.000 1.256 107 S CA -0.309 57.868 58.200 -0.038 0.000 1.069 107 S CB 0.611 63.791 63.200 -0.034 0.000 0.807 107 S HN 0.403 nan 8.310 nan 0.000 0.500 108 V N 3.520 123.419 119.914 -0.024 0.000 2.568 108 V HA -0.222 3.898 4.120 0.000 0.000 0.253 108 V C 2.355 178.446 176.094 -0.006 0.000 1.072 108 V CA 2.586 64.880 62.300 -0.010 0.000 1.084 108 V CB -1.325 30.495 31.823 -0.004 0.000 0.676 108 V HN 1.045 nan 8.190 nan 0.000 0.469 109 N N 1.258 119.943 118.700 -0.025 0.000 2.061 109 N HA -0.195 4.545 4.740 0.000 0.000 0.193 109 N C 1.747 177.257 175.510 -0.000 0.000 1.030 109 N CA 2.474 55.508 53.050 -0.026 0.000 0.856 109 N CB -0.424 38.043 38.487 -0.034 0.000 1.023 109 N HN 0.652 nan 8.380 nan 0.000 0.424 110 S N -1.279 114.420 115.700 -0.002 0.000 2.575 110 S HA 0.144 4.614 4.470 0.000 0.000 0.215 110 S C 1.785 176.391 174.600 0.010 0.000 0.966 110 S CA -0.051 58.152 58.200 0.005 0.000 0.911 110 S CB -0.170 63.027 63.200 -0.005 0.000 0.780 110 S HN 0.295 nan 8.310 nan 0.000 0.514 111 M N -0.053 119.553 119.600 0.010 0.000 2.236 111 M HA 0.231 4.711 4.480 0.000 0.000 0.266 111 M C 0.521 176.830 176.300 0.015 0.000 1.070 111 M CA 0.836 56.138 55.300 0.004 0.000 1.137 111 M CB -0.388 32.210 32.600 -0.004 0.000 1.378 111 M HN 0.355 nan 8.290 nan 0.000 0.426 112 M N -0.629 119.008 119.600 0.061 0.000 2.369 112 M HA 0.277 4.757 4.480 0.000 0.000 0.291 112 M C 1.362 177.750 176.300 0.147 0.000 1.178 112 M CA 0.086 55.461 55.300 0.125 0.000 0.996 112 M CB 0.711 33.471 32.600 0.267 0.000 1.472 112 M HN 0.079 nan 8.290 nan 0.000 0.496 113 G N -1.004 107.941 108.800 0.241 0.000 2.939 113 G HA2 0.466 4.426 3.960 0.000 0.000 0.210 113 G HA3 0.466 4.426 3.960 0.000 0.000 0.210 113 G C -0.066 174.918 174.900 0.140 0.000 1.160 113 G CA 0.904 46.113 45.100 0.181 0.000 0.770 113 G HN 0.869 nan 8.290 nan 0.000 0.543 114 Q N -3.349 116.553 119.800 0.169 0.000 2.805 114 Q HA 0.447 4.787 4.340 0.000 0.000 0.257 114 Q C 0.380 176.482 176.000 0.170 0.000 0.977 114 Q CA -0.035 55.841 55.803 0.122 0.000 0.901 114 Q CB -0.583 28.204 28.738 0.082 0.000 1.778 114 Q HN 0.962 nan 8.270 nan 0.000 0.441 115 F N 0.094 120.098 119.950 0.090 0.000 2.325 115 F HA 0.249 4.776 4.527 0.000 0.000 0.299 115 F C 1.803 177.695 175.800 0.153 0.000 1.090 115 F CA 2.592 60.613 58.000 0.036 0.000 1.392 115 F CB -0.783 38.184 39.000 -0.056 0.000 1.053 115 F HN 1.321 nan 8.300 nan 0.000 0.521 116 N N -0.243 118.535 118.700 0.129 0.000 2.184 116 N HA 0.434 5.174 4.740 0.000 0.000 0.206 116 N C 1.884 177.447 175.510 0.088 0.000 1.151 116 N CA 0.993 54.114 53.050 0.118 0.000 0.878 116 N CB -0.455 38.066 38.487 0.057 0.000 1.014 116 N HN 0.776 nan 8.380 nan 0.000 0.512 117 A N 0.075 122.945 122.820 0.084 0.000 2.032 117 A HA 0.089 4.409 4.320 0.000 0.000 0.221 117 A C 2.214 179.737 177.584 -0.101 0.000 1.165 117 A CA 2.623 54.647 52.037 -0.021 0.000 0.645 117 A CB -0.579 18.403 19.000 -0.031 0.000 0.807 117 A HN 0.786 nan 8.150 nan 0.000 0.453 118 E N -1.417 118.762 120.200 -0.034 0.000 2.175 118 E HA 0.363 4.713 4.350 0.000 0.000 0.195 118 E C 2.246 178.814 176.600 -0.053 0.000 0.934 118 E CA 0.957 57.267 56.400 -0.150 0.000 0.870 118 E CB -1.396 28.056 29.700 -0.414 0.000 0.838 118 E HN 1.109 nan 8.360 nan 0.000 0.474 119 V N 1.209 121.172 119.914 0.082 0.000 2.794 119 V HA 0.067 4.187 4.120 0.000 0.000 0.260 119 V C 1.725 177.839 176.094 0.032 0.000 1.103 119 V CA 3.296 65.650 62.300 0.091 0.000 1.125 119 V CB -1.690 30.222 31.823 0.148 0.000 0.702 119 V HN 0.666 nan 8.190 nan 0.000 0.494 120 D N -0.916 119.489 120.400 0.010 0.000 2.733 120 D HA 0.330 4.971 4.640 0.000 0.000 0.239 120 D C 1.738 178.017 176.300 -0.035 0.000 1.225 120 D CA 1.422 55.416 54.000 -0.009 0.000 1.168 120 D CB -0.847 39.948 40.800 -0.008 0.000 1.110 120 D HN 0.660 nan 8.370 nan 0.000 0.440 121 D N -0.745 119.627 120.400 -0.046 0.000 2.268 121 D HA -0.148 4.492 4.640 0.000 0.000 0.189 121 D C 1.359 177.614 176.300 -0.075 0.000 1.010 121 D CA 2.178 56.143 54.000 -0.058 0.000 0.862 121 D CB -0.889 39.869 40.800 -0.069 0.000 0.943 121 D HN 0.517 nan 8.370 nan 0.000 0.451 122 M N 1.767 121.298 119.600 -0.115 0.000 2.323 122 M HA 0.155 4.635 4.480 0.000 0.000 0.386 122 M C 0.637 176.888 176.300 -0.082 0.000 1.525 122 M CA 0.683 55.905 55.300 -0.130 0.000 0.914 122 M CB 0.250 32.730 32.600 -0.200 0.000 2.042 122 M HN 0.482 nan 8.290 nan 0.000 0.483 123 T N 4.975 119.492 114.554 -0.062 0.000 2.882 123 T HA 0.621 4.971 4.350 0.000 0.000 0.287 123 T C -2.524 172.155 174.700 -0.036 0.000 0.992 123 T CA -1.901 60.175 62.100 -0.040 0.000 1.076 123 T CB 0.723 69.573 68.868 -0.029 0.000 0.961 123 T HN 0.472 nan 8.240 nan 0.000 0.490 124 P HA 0.016 nan 4.420 nan 0.000 0.266 124 P C 0.810 178.101 177.300 -0.015 0.000 1.186 124 P CA 0.532 63.618 63.100 -0.023 0.000 0.767 124 P CB 0.815 32.507 31.700 -0.014 0.000 0.820 125 S N 0.754 116.447 115.700 -0.011 0.000 1.831 125 S HA -0.298 4.172 4.470 0.000 0.000 0.238 125 S C 1.575 176.176 174.600 0.002 0.000 0.971 125 S CA 1.996 60.194 58.200 -0.003 0.000 1.450 125 S CB -2.126 61.072 63.200 -0.004 0.000 1.824 125 S HN 0.708 nan 8.310 nan 0.000 0.543 126 E N -0.015 120.183 120.200 -0.005 0.000 2.400 126 E HA 0.678 5.028 4.350 0.000 0.000 0.195 126 E C 1.981 178.588 176.600 0.013 0.000 1.012 126 E CA 1.422 57.822 56.400 0.001 0.000 0.875 126 E CB -0.717 nan 29.700 nan 0.000 0.859 126 E HN 1.233 nan 8.360 nan 0.000 0.498 127 A N 0.248 123.066 122.820 -0.003 0.000 1.956 127 A HA 0.234 4.554 4.320 0.000 0.000 0.212 127 A C 2.175 179.791 177.584 0.053 0.000 1.188 127 A CA 0.761 52.802 52.037 0.006 0.000 0.675 127 A CB 0.011 18.957 19.000 -0.089 0.000 0.845 127 A HN 0.359 nan 8.150 nan 0.000 0.455 128 I N 0.756 121.334 120.570 0.014 0.000 2.118 128 I HA -0.304 3.866 4.170 0.000 0.000 0.241 128 I C 2.939 179.074 176.117 0.029 0.000 1.070 128 I CA 1.800 63.108 61.300 0.013 0.000 1.327 128 I CB -1.566 36.438 38.000 0.007 0.000 1.034 128 I HN 0.359 nan 8.210 nan 0.000 0.405 129 A N -0.279 122.565 122.820 0.039 0.000 1.940 129 A HA -0.280 4.040 4.320 0.000 0.000 0.219 129 A C 2.357 179.974 177.584 0.055 0.000 1.176 129 A CA 1.622 53.682 52.037 0.038 0.000 0.631 129 A CB -1.063 17.961 19.000 0.040 0.000 0.814 129 A HN 0.500 nan 8.150 nan 0.000 0.446 130 Y N 0.123 120.405 120.300 -0.031 0.000 2.070 130 Y HA -0.210 4.340 4.550 0.000 0.000 0.279 130 Y C 2.392 178.280 175.900 -0.020 0.000 1.134 130 Y CA 2.227 60.309 58.100 -0.029 0.000 1.113 130 Y CB -0.481 37.947 38.460 -0.052 0.000 0.981 130 Y HN 0.268 nan 8.280 nan 0.000 0.487 131 M N 0.332 119.898 119.600 -0.058 0.000 2.144 131 M HA -0.297 4.183 4.480 0.000 0.000 0.260 131 M C 1.844 178.088 176.300 -0.094 0.000 1.067 131 M CA 2.182 57.413 55.300 -0.114 0.000 1.095 131 M CB -0.570 32.016 32.600 -0.022 0.000 1.365 131 M HN 0.442 nan 8.290 nan 0.000 0.406 132 N N -0.132 118.541 118.700 -0.045 0.000 2.171 132 N HA -0.148 4.592 4.740 0.000 0.000 0.184 132 N C 1.730 177.224 175.510 -0.028 0.000 1.021 132 N CA 0.808 53.857 53.050 -0.002 0.000 0.854 132 N CB -0.036 38.457 38.487 0.009 0.000 0.994 132 N HN 0.304 nan 8.380 nan 0.000 0.426 133 K N 1.466 121.819 120.400 -0.079 0.000 2.032 133 K HA -0.160 4.160 4.320 0.000 0.000 0.209 133 K C 1.698 178.234 176.600 -0.105 0.000 1.048 133 K CA 1.228 57.466 56.287 -0.082 0.000 0.927 133 K CB 0.219 32.665 32.500 -0.089 0.000 0.712 133 K HN -0.048 nan 8.250 nan 0.000 0.441 134 K N 0.681 120.956 120.400 -0.208 0.000 2.002 134 K HA -0.124 4.196 4.320 0.000 0.000 0.209 134 K C 2.157 178.715 176.600 -0.070 0.000 1.048 134 K CA 0.965 57.145 56.287 -0.178 0.000 0.930 134 K CB -0.664 31.661 32.500 -0.291 0.000 0.714 134 K HN 0.088 nan 8.250 nan 0.000 0.438 135 L N 1.151 122.349 121.223 -0.042 0.000 2.021 135 L HA -0.208 4.132 4.340 0.000 0.000 0.215 135 L C 2.407 179.320 176.870 0.072 0.000 1.074 135 L CA 2.126 56.969 54.840 0.006 0.000 0.760 135 L CB -1.190 40.895 42.059 0.042 0.000 0.889 135 L HN 0.196 nan 8.230 nan 0.000 0.433 136 A N -0.949 121.936 122.820 0.108 0.000 1.898 136 A HA -0.186 4.134 4.320 0.000 0.000 0.216 136 A C 2.085 179.708 177.584 0.065 0.000 1.181 136 A CA 1.519 53.632 52.037 0.127 0.000 0.620 136 A CB -0.503 18.541 19.000 0.074 0.000 0.819 136 A HN 0.559 nan 8.150 nan 0.000 0.442 137 E N -0.297 119.915 120.200 0.021 0.000 2.478 137 E HA -0.046 4.304 4.350 0.000 0.000 0.198 137 E C 0.293 176.899 176.600 0.011 0.000 1.046 137 E CA 0.459 56.864 56.400 0.010 0.000 0.870 137 E CB 0.063 29.757 29.700 -0.010 0.000 0.818 137 E HN 0.340 nan 8.360 nan 0.000 0.527 138 K N 0.035 120.443 120.400 0.013 0.000 2.726 138 K HA 0.141 4.461 4.320 0.000 0.000 0.209 138 K C 0.615 177.225 176.600 0.017 0.000 1.082 138 K CA 0.143 56.434 56.287 0.006 0.000 1.081 138 K CB 1.007 33.502 32.500 -0.009 0.000 0.830 138 K HN 0.191 nan 8.250 nan 0.000 0.470 139 G N 1.700 110.526 108.800 0.043 0.000 2.244 139 G HA2 -0.409 3.551 3.960 0.000 0.000 0.274 139 G HA3 -0.409 3.551 3.960 0.000 0.000 0.274 139 G C 1.155 176.090 174.900 0.058 0.000 1.002 139 G CA 0.834 45.972 45.100 0.064 0.000 0.740 139 G HN 0.437 nan 8.290 nan 0.000 0.516 140 A N -0.885 121.935 122.820 0.001 0.000 1.997 140 A HA -0.026 4.294 4.320 0.000 0.000 0.221 140 A C 1.712 179.204 177.584 -0.154 0.000 1.172 140 A CA 1.981 53.949 52.037 -0.115 0.000 0.645 140 A CB -0.356 18.478 19.000 -0.277 0.000 0.813 140 A HN 0.824 nan 8.150 nan 0.000 0.454 141 Y N -0.327 120.026 120.300 0.089 0.000 2.583 141 Y HA 0.176 4.725 4.550 -0.000 0.000 0.294 141 Y C 0.404 176.389 175.900 0.142 0.000 1.170 141 Y CA -0.570 57.582 58.100 0.086 0.000 1.265 141 Y CB 0.286 38.749 38.460 0.005 0.000 1.119 141 Y HN 0.218 nan 8.280 nan 0.000 0.522 142 D N 1.577 122.122 120.400 0.242 0.000 2.393 142 D HA 0.046 4.686 4.640 0.000 0.000 0.232 142 D C 1.049 177.469 176.300 0.200 0.000 1.192 142 D CA -0.233 53.874 54.000 0.178 0.000 0.882 142 D CB 0.717 41.578 40.800 0.101 0.000 1.038 142 D HN 0.463 nan 8.370 nan 0.000 0.499 143 R N 2.219 122.860 120.500 0.235 0.000 2.115 143 R HA -0.057 4.283 4.340 0.000 0.000 0.230 143 R C 1.726 178.072 176.300 0.076 0.000 1.111 143 R CA 0.422 56.653 56.100 0.218 0.000 0.976 143 R CB -0.594 29.875 30.300 0.282 0.000 0.870 143 R HN 0.211 nan 8.270 nan 0.000 0.445 144 V N 1.963 121.917 119.914 0.066 0.000 2.231 144 V HA -0.271 3.849 4.120 0.000 0.000 0.248 144 V C 2.560 178.655 176.094 0.001 0.000 1.054 144 V CA 1.921 64.240 62.300 0.032 0.000 1.015 144 V CB -0.422 31.419 31.823 0.030 0.000 0.638 144 V HN 0.314 nan 8.190 nan 0.000 0.444 145 M N -0.594 119.004 119.600 -0.003 0.000 2.358 145 M HA -0.127 4.353 4.480 0.000 0.000 0.264 145 M C 2.237 178.478 176.300 -0.097 0.000 1.064 145 M CA 1.900 57.178 55.300 -0.036 0.000 1.093 145 M CB -1.350 31.236 32.600 -0.023 0.000 1.401 145 M HN 0.474 nan 8.290 nan 0.000 0.440 146 A N 0.222 122.965 122.820 -0.129 0.000 1.854 146 A HA -0.136 4.184 4.320 0.000 0.000 0.214 146 A C 2.040 179.514 177.584 -0.184 0.000 1.192 146 A CA 1.352 53.196 52.037 -0.320 0.000 0.611 146 A CB -0.579 17.999 19.000 -0.702 0.000 0.832 146 A HN 0.503 nan 8.150 nan 0.000 0.442 147 E N -0.191 119.977 120.200 -0.053 0.000 2.097 147 E HA -0.258 4.092 4.350 0.000 0.000 0.196 147 E C 2.063 178.671 176.600 0.014 0.000 1.000 147 E CA 1.550 57.973 56.400 0.038 0.000 0.804 147 E CB -0.179 29.535 29.700 0.024 0.000 0.740 147 E HN 0.642 nan 8.360 nan 0.000 0.454 148 K N 0.824 121.207 120.400 -0.030 0.000 1.987 148 K HA -0.251 4.069 4.320 0.000 0.000 0.216 148 K C 2.213 178.778 176.600 -0.058 0.000 1.051 148 K CA 1.609 57.875 56.287 -0.035 0.000 0.942 148 K CB -0.247 32.228 32.500 -0.042 0.000 0.722 148 K HN 0.106 nan 8.250 nan 0.000 0.444 149 A N 0.366 123.109 122.820 -0.129 0.000 1.873 149 A HA -0.220 4.100 4.320 0.000 0.000 0.218 149 A C 2.107 179.588 177.584 -0.173 0.000 1.193 149 A CA 1.830 53.752 52.037 -0.192 0.000 0.629 149 A CB -1.230 17.578 19.000 -0.320 0.000 0.826 149 A HN 0.550 nan 8.150 nan 0.000 0.447 150 Y N 0.034 120.268 120.300 -0.111 0.000 2.081 150 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 150 Y C 2.579 178.442 175.900 -0.062 0.000 1.163 150 Y CA 1.968 60.011 58.100 -0.094 0.000 1.135 150 Y CB -0.468 37.918 38.460 -0.124 0.000 0.970 150 Y HN 0.462 nan 8.280 nan 0.000 0.498 151 N N -0.164 118.599 118.700 0.105 0.000 2.043 151 N HA -0.260 4.480 4.740 0.000 0.000 0.193 151 N C 1.803 177.330 175.510 0.027 0.000 1.037 151 N CA 1.023 54.104 53.050 0.052 0.000 0.851 151 N CB -0.346 38.158 38.487 0.028 0.000 1.027 151 N HN 0.302 nan 8.380 nan 0.000 0.422 152 N N 1.225 119.928 118.700 0.004 0.000 2.060 152 N HA -0.271 4.469 4.740 0.000 0.000 0.195 152 N C 1.779 177.287 175.510 -0.003 0.000 1.028 152 N CA 1.615 54.660 53.050 -0.009 0.000 0.861 152 N CB -0.093 38.377 38.487 -0.029 0.000 1.029 152 N HN 0.263 nan 8.380 nan 0.000 0.428 153 Q N 0.202 120.003 119.800 0.001 0.000 2.119 153 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 153 Q C 2.018 178.033 176.000 0.024 0.000 0.972 153 Q CA 1.233 57.041 55.803 0.009 0.000 0.847 153 Q CB -0.358 28.389 28.738 0.015 0.000 0.903 153 Q HN 0.319 nan 8.270 nan 0.000 0.433 154 M N 0.063 119.686 119.600 0.038 0.000 2.159 154 M HA -0.152 4.328 4.480 0.000 0.000 0.263 154 M C 1.978 178.288 176.300 0.016 0.000 1.063 154 M CA 1.812 57.130 55.300 0.030 0.000 1.110 154 M CB -0.311 32.308 32.600 0.032 0.000 1.374 154 M HN 0.381 nan 8.290 nan 0.000 0.411 155 Q N -0.762 119.045 119.800 0.012 0.000 2.083 155 Q HA -0.233 4.107 4.340 0.000 0.000 0.198 155 Q C 1.943 177.945 176.000 0.003 0.000 0.969 155 Q CA 1.811 57.617 55.803 0.006 0.000 0.838 155 Q CB -0.124 28.616 28.738 0.003 0.000 0.900 155 Q HN 0.568 nan 8.270 nan 0.000 0.436 156 E N 0.383 120.584 120.200 0.002 0.000 2.118 156 E HA -0.186 4.164 4.350 0.000 0.000 0.195 156 E C 1.831 178.432 176.600 0.002 0.000 0.992 156 E CA 1.174 57.574 56.400 -0.000 0.000 0.804 156 E CB -0.221 29.477 29.700 -0.003 0.000 0.741 156 E HN 0.399 nan 8.360 nan 0.000 0.458 157 L N -0.358 120.869 121.223 0.006 0.000 2.005 157 L HA -0.140 4.200 4.340 0.000 0.000 0.207 157 L C 2.534 179.407 176.870 0.004 0.000 1.072 157 L CA 1.306 56.149 54.840 0.006 0.000 0.744 157 L CB -0.456 41.609 42.059 0.010 0.000 0.895 157 L HN 0.101 nan 8.230 nan 0.000 0.433 158 S N -0.122 115.580 115.700 0.005 0.000 2.374 158 S HA -0.225 4.245 4.470 0.000 0.000 0.227 158 S C 1.511 176.112 174.600 0.002 0.000 1.037 158 S CA 1.707 59.909 58.200 0.003 0.000 1.024 158 S CB -0.387 62.815 63.200 0.003 0.000 0.861 158 S HN 0.439 nan 8.310 nan 0.000 0.456 159 D N 1.293 121.694 120.400 0.001 0.000 2.084 159 D HA -0.030 4.610 4.640 0.000 0.000 0.194 159 D C 1.840 178.140 176.300 0.000 0.000 0.990 159 D CA 1.017 55.017 54.000 0.000 0.000 0.826 159 D CB -0.364 40.436 40.800 -0.001 0.000 0.971 159 D HN 0.333 nan 8.370 nan 0.000 0.453 160 M N 0.320 119.920 119.600 0.000 0.000 2.435 160 M HA -0.172 4.308 4.480 0.000 0.000 0.262 160 M C 1.994 178.295 176.300 0.000 0.000 1.065 160 M CA 1.132 56.432 55.300 0.000 0.000 1.076 160 M CB -0.068 32.532 32.600 0.000 0.000 1.403 160 M HN 0.090 nan 8.290 nan 0.000 0.454 161 Q N -0.123 119.678 119.800 0.001 0.000 1.969 161 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 161 Q C 2.353 178.354 176.000 0.000 0.000 0.978 161 Q CA 1.511 57.315 55.803 0.001 0.000 0.830 161 Q CB -0.279 28.459 28.738 0.001 0.000 0.896 161 Q HN 0.574 nan 8.270 nan 0.000 0.431 162 A N 1.393 124.213 122.820 0.000 0.000 1.940 162 A HA -0.242 4.078 4.320 0.000 0.000 0.221 162 A C 2.061 179.645 177.584 -0.000 0.000 1.190 162 A CA 1.336 53.373 52.037 -0.000 0.000 0.647 162 A CB -0.963 18.037 19.000 -0.000 0.000 0.821 162 A HN 0.394 nan 8.150 nan 0.000 0.457 163 L N -0.630 120.593 121.223 -0.000 0.000 1.970 163 L HA -0.211 4.129 4.340 0.000 0.000 0.212 163 L C 2.818 179.688 176.870 -0.001 0.000 1.071 163 L CA 2.414 57.253 54.840 -0.001 0.000 0.751 163 L CB -0.973 41.085 42.059 -0.001 0.000 0.889 163 L HN 0.513 nan 8.230 nan 0.000 0.432 164 T N -0.809 113.745 114.554 -0.000 0.000 2.680 164 T HA -0.289 4.061 4.350 0.000 0.000 0.268 164 T C 1.546 176.246 174.700 -0.000 0.000 1.033 164 T CA 1.888 63.988 62.100 -0.000 0.000 1.152 164 T CB -0.393 68.475 68.868 0.000 0.000 0.859 164 T HN 0.444 nan 8.240 nan 0.000 0.452 165 E N 0.853 121.052 120.200 -0.000 0.000 2.005 165 E HA -0.224 4.126 4.350 0.000 0.000 0.198 165 E C 2.478 179.077 176.600 -0.000 0.000 1.010 165 E CA 1.210 57.610 56.400 -0.000 0.000 0.825 165 E CB -0.288 29.412 29.700 -0.000 0.000 0.769 165 E HN 0.526 nan 8.360 nan 0.000 0.456 166 Q N 0.791 120.591 119.800 -0.000 0.000 2.118 166 Q HA -0.263 4.077 4.340 0.000 0.000 0.211 166 Q C 2.249 178.249 176.000 -0.001 0.000 0.998 166 Q CA 1.837 57.639 55.803 -0.001 0.000 0.872 166 Q CB -0.278 28.460 28.738 -0.001 0.000 0.925 166 Q HN 0.330 nan 8.270 nan 0.000 0.414 167 I N 1.233 121.803 120.570 -0.001 0.000 2.069 167 I HA -0.282 3.888 4.170 0.000 0.000 0.237 167 I C 1.108 177.225 176.117 -0.001 0.000 1.053 167 I CA 1.658 62.958 61.300 -0.001 0.000 1.311 167 I CB -0.467 37.532 38.000 -0.001 0.000 1.030 167 I HN 0.229 nan 8.210 nan 0.000 0.398 168 K N 1.483 121.882 120.400 -0.000 0.000 2.081 168 K HA 0.205 4.525 4.320 0.000 0.000 0.230 168 K C 0.012 176.612 176.600 -0.000 0.000 1.199 168 K CA 0.295 56.581 56.287 -0.000 0.000 1.130 168 K CB 0.438 32.938 32.500 -0.000 0.000 1.386 168 K HN 0.091 nan 8.250 nan 0.000 0.280 169 S N 0.660 116.360 115.700 -0.000 0.000 4.054 169 S HA -0.012 4.458 4.470 0.000 0.000 0.092 169 S C -0.558 174.042 174.600 -0.001 0.000 0.837 169 S CA -0.283 57.916 58.200 -0.000 0.000 1.266 169 S CB 0.516 63.715 63.200 -0.000 0.000 0.808 169 S HN 0.631 nan 8.310 nan 0.000 0.746 170 T N 2.331 116.885 114.554 -0.001 0.000 4.735 170 T HA 0.167 4.517 4.350 0.000 0.000 0.194 170 T C -3.083 171.616 174.700 -0.001 0.000 0.865 170 T CA -0.576 61.524 62.100 -0.001 0.000 1.303 170 T CB 0.853 69.721 68.868 -0.001 0.000 0.775 170 T HN -0.035 nan 8.240 nan 0.000 0.532 171 P HA 0.434 nan 4.420 nan 0.000 0.271 171 P C -0.279 177.021 177.300 -0.001 0.000 1.228 171 P CA 0.289 63.389 63.100 -0.001 0.000 0.797 171 P CB 0.517 32.217 31.700 -0.001 0.000 0.914 172 D N -1.631 118.769 120.400 -0.001 0.000 2.742 172 D HA 0.182 4.822 4.640 0.000 0.000 0.262 172 D C -0.035 176.265 176.300 -0.001 0.000 1.240 172 D CA -0.572 53.428 54.000 -0.001 0.000 0.752 172 D CB 0.364 41.163 40.800 -0.001 0.000 1.290 172 D HN 0.064 nan 8.370 nan 0.000 0.420 173 L N 1.211 122.433 121.223 -0.001 0.000 2.298 173 L HA 0.214 4.554 4.340 0.000 0.000 0.209 173 L C 2.205 179.074 176.870 -0.001 0.000 1.084 173 L CA 0.229 55.069 54.840 -0.001 0.000 0.816 173 L CB -0.096 41.962 42.059 -0.001 0.000 0.967 173 L HN 0.452 nan 8.230 nan 0.000 0.460 174 K N 0.299 120.698 120.400 -0.001 0.000 2.001 174 K HA -0.125 4.195 4.320 0.000 0.000 0.208 174 K C 2.170 178.769 176.600 -0.002 0.000 1.048 174 K CA 1.683 57.969 56.287 -0.002 0.000 0.932 174 K CB 0.060 32.559 32.500 -0.002 0.000 0.715 174 K HN 0.059 nan 8.250 nan 0.000 0.437 175 S N 1.378 117.077 115.700 -0.002 0.000 2.365 175 S HA -0.168 4.302 4.470 0.000 0.000 0.225 175 S C 1.936 176.535 174.600 -0.001 0.000 1.039 175 S CA 1.686 59.885 58.200 -0.002 0.000 1.033 175 S CB -0.356 62.843 63.200 -0.001 0.000 0.887 175 S HN 0.307 nan 8.310 nan 0.000 0.447 176 I N 1.589 122.158 120.570 -0.001 0.000 2.226 176 I HA -0.204 3.966 4.170 0.000 0.000 0.245 176 I C 2.743 178.859 176.117 -0.001 0.000 1.100 176 I CA 1.066 62.365 61.300 -0.001 0.000 1.374 176 I CB -0.611 37.389 38.000 -0.001 0.000 1.057 176 I HN 0.275 nan 8.210 nan 0.000 0.413 177 A N 0.773 123.592 122.820 -0.001 0.000 1.877 177 A HA -0.240 4.080 4.320 0.000 0.000 0.216 177 A C 1.970 179.553 177.584 -0.002 0.000 1.186 177 A CA 2.110 54.147 52.037 -0.002 0.000 0.620 177 A CB -0.620 18.379 19.000 -0.002 0.000 0.822 177 A HN 0.328 nan 8.150 nan 0.000 0.443 178 D N -0.364 120.035 120.400 -0.002 0.000 2.088 178 D HA -0.151 4.489 4.640 0.000 0.000 0.191 178 D C 1.878 178.176 176.300 -0.002 0.000 0.992 178 D CA 1.501 55.499 54.000 -0.002 0.000 0.831 178 D CB -0.737 40.062 40.800 -0.003 0.000 0.973 178 D HN 0.273 nan 8.370 nan 0.000 0.447 179 L N 1.108 122.330 121.223 -0.002 0.000 2.089 179 L HA -0.232 4.108 4.340 0.000 0.000 0.213 179 L C 2.111 178.980 176.870 -0.002 0.000 1.079 179 L CA 1.784 56.623 54.840 -0.002 0.000 0.758 179 L CB -0.695 41.363 42.059 -0.001 0.000 0.891 179 L HN 0.053 nan 8.230 nan 0.000 0.433 180 Q N -0.627 119.172 119.800 -0.002 0.000 2.050 180 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 180 Q C 2.132 178.131 176.000 -0.002 0.000 0.980 180 Q CA 2.019 57.821 55.803 -0.001 0.000 0.840 180 Q CB -0.190 28.547 28.738 -0.001 0.000 0.898 180 Q HN 0.653 nan 8.270 nan 0.000 0.424 181 A N 0.883 123.701 122.820 -0.002 0.000 1.933 181 A HA -0.201 4.119 4.320 0.000 0.000 0.218 181 A C 2.176 179.758 177.584 -0.003 0.000 1.175 181 A CA 1.586 53.621 52.037 -0.003 0.000 0.628 181 A CB -0.558 18.439 19.000 -0.003 0.000 0.814 181 A HN 0.375 nan 8.150 nan 0.000 0.444 182 R N -0.002 120.496 120.500 -0.003 0.000 2.080 182 R HA -0.105 4.235 4.340 0.000 0.000 0.236 182 R C 1.929 178.227 176.300 -0.003 0.000 1.137 182 R CA 2.057 58.155 56.100 -0.004 0.000 0.943 182 R CB -0.549 29.749 30.300 -0.003 0.000 0.846 182 R HN 0.554 nan 8.270 nan 0.000 0.431 183 I N 0.345 120.914 120.570 -0.002 0.000 2.208 183 I HA -0.342 3.828 4.170 0.000 0.000 0.245 183 I C 2.648 178.765 176.117 -0.001 0.000 1.097 183 I CA 1.625 62.924 61.300 -0.001 0.000 1.363 183 I CB -0.446 37.554 38.000 0.000 0.000 1.051 183 I HN 0.459 nan 8.210 nan 0.000 0.413 184 Q N 0.305 120.105 119.800 -0.001 0.000 2.181 184 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 184 Q C 2.063 178.061 176.000 -0.003 0.000 0.980 184 Q CA 2.037 57.839 55.803 -0.002 0.000 0.862 184 Q CB 0.034 28.770 28.738 -0.002 0.000 0.905 184 Q HN 0.473 nan 8.270 nan 0.000 0.429 185 T N -0.201 114.350 114.554 -0.004 0.000 2.777 185 T HA -0.086 4.264 4.350 0.000 0.000 0.266 185 T C 1.852 176.548 174.700 -0.006 0.000 1.040 185 T CA 1.440 63.536 62.100 -0.006 0.000 1.141 185 T CB -0.126 68.737 68.868 -0.008 0.000 0.868 185 T HN 0.257 nan 8.240 nan 0.000 0.444 186 S N 1.165 116.863 115.700 -0.003 0.000 2.453 186 S HA -0.078 4.392 4.470 0.000 0.000 0.231 186 S C 2.003 176.605 174.600 0.003 0.000 1.005 186 S CA 0.648 58.847 58.200 -0.001 0.000 0.949 186 S CB -0.217 62.984 63.200 0.002 0.000 0.774 186 S HN 0.420 nan 8.310 nan 0.000 0.510 187 Q N 1.734 121.535 119.800 0.002 0.000 1.967 187 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 187 Q C 2.329 178.331 176.000 0.004 0.000 0.985 187 Q CA 1.852 57.658 55.803 0.004 0.000 0.839 187 Q CB -1.015 27.725 28.738 0.002 0.000 0.906 187 Q HN 0.477 nan 8.270 nan 0.000 0.423 188 G N 0.144 108.944 108.800 -0.001 0.000 2.476 188 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 188 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 188 G C 1.464 176.362 174.900 -0.004 0.000 1.164 188 G CA 1.337 46.435 45.100 -0.003 0.000 0.768 188 G HN 0.545 nan 8.290 nan 0.000 0.560 189 A N 0.962 123.778 122.820 -0.006 0.000 1.859 189 A HA -0.075 4.245 4.320 0.000 0.000 0.217 189 A C 2.445 180.031 177.584 0.004 0.000 1.198 189 A CA 1.677 53.708 52.037 -0.010 0.000 0.629 189 A CB -0.512 18.479 19.000 -0.016 0.000 0.830 189 A HN 0.395 nan 8.150 nan 0.000 0.446 190 I N -0.820 119.760 120.570 0.017 0.000 2.208 190 I HA -0.333 3.837 4.170 0.000 0.000 0.245 190 I C 2.864 179.002 176.117 0.036 0.000 1.097 190 I CA 1.754 63.077 61.300 0.038 0.000 1.363 190 I CB -0.553 37.470 38.000 0.038 0.000 1.051 190 I HN 0.492 nan 8.210 nan 0.000 0.413 191 Q N 0.580 120.393 119.800 0.021 0.000 1.990 191 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 191 Q C 2.420 178.429 176.000 0.016 0.000 0.980 191 Q CA 1.685 57.499 55.803 0.017 0.000 0.832 191 Q CB -0.531 28.212 28.738 0.009 0.000 0.897 191 Q HN 0.603 nan 8.270 nan 0.000 0.427 192 G N 0.772 109.576 108.800 0.006 0.000 2.507 192 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 192 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 192 G C 1.260 176.165 174.900 0.009 0.000 1.119 192 G CA 1.327 46.427 45.100 -0.001 0.000 0.751 192 G HN 0.301 nan 8.290 nan 0.000 0.574 193 E N 0.113 120.326 120.200 0.022 0.000 2.077 193 E HA -0.155 4.195 4.350 0.000 0.000 0.193 193 E C 2.459 179.100 176.600 0.068 0.000 0.989 193 E CA 1.422 57.850 56.400 0.048 0.000 0.800 193 E CB -0.365 29.387 29.700 0.087 0.000 0.746 193 E HN 0.399 nan 8.360 nan 0.000 0.452 194 Q N 0.075 119.910 119.800 0.058 0.000 2.112 194 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 194 Q C 1.962 177.986 176.000 0.041 0.000 0.987 194 Q CA 2.186 58.020 55.803 0.052 0.000 0.858 194 Q CB -0.767 27.993 28.738 0.038 0.000 0.905 194 Q HN 0.363 nan 8.270 nan 0.000 0.420 195 A N 0.630 123.465 122.820 0.026 0.000 1.851 195 A HA -0.268 4.052 4.320 0.000 0.000 0.216 195 A C 2.063 179.662 177.584 0.024 0.000 1.195 195 A CA 2.027 54.074 52.037 0.017 0.000 0.622 195 A CB -0.792 18.207 19.000 -0.002 0.000 0.831 195 A HN 0.433 nan 8.150 nan 0.000 0.444 196 K N -0.528 119.887 120.400 0.023 0.000 2.160 196 K HA -0.145 4.175 4.320 0.000 0.000 0.206 196 K C 1.768 178.391 176.600 0.039 0.000 1.047 196 K CA 1.582 57.885 56.287 0.027 0.000 0.930 196 K CB -0.316 32.199 32.500 0.024 0.000 0.720 196 K HN 0.480 nan 8.250 nan 0.000 0.450 197 L N 0.705 121.963 121.223 0.058 0.000 2.095 197 L HA -0.126 4.214 4.340 0.000 0.000 0.204 197 L C 2.128 179.020 176.870 0.036 0.000 1.080 197 L CA 0.777 55.652 54.840 0.059 0.000 0.759 197 L CB -0.538 41.575 42.059 0.090 0.000 0.914 197 L HN 0.143 nan 8.230 nan 0.000 0.439 198 N N 0.456 119.179 118.700 0.038 0.000 2.025 198 N HA -0.227 4.513 4.740 0.000 0.000 0.194 198 N C 1.929 177.463 175.510 0.040 0.000 1.044 198 N CA 1.411 54.482 53.050 0.035 0.000 0.851 198 N CB -0.563 37.944 38.487 0.034 0.000 1.036 198 N HN 0.250 nan 8.380 nan 0.000 0.422 199 L N 0.846 122.098 121.223 0.048 0.000 1.990 199 L HA -0.190 4.150 4.340 0.000 0.000 0.213 199 L C 2.331 179.231 176.870 0.050 0.000 1.072 199 L CA 1.409 56.290 54.840 0.067 0.000 0.755 199 L CB -0.212 41.901 42.059 0.089 0.000 0.889 199 L HN 0.192 nan 8.230 nan 0.000 0.432 200 M N -0.553 119.061 119.600 0.024 0.000 2.195 200 M HA -0.281 4.199 4.480 0.000 0.000 0.260 200 M C 1.840 178.154 176.300 0.024 0.000 1.066 200 M CA 2.267 57.565 55.300 -0.004 0.000 1.089 200 M CB -0.473 32.077 32.600 -0.082 0.000 1.377 200 M HN 0.392 nan 8.290 nan 0.000 0.411 201 N N 0.225 118.939 118.700 0.023 0.000 2.333 201 N HA -0.073 4.667 4.740 0.000 0.000 0.178 201 N C 1.618 177.147 175.510 0.032 0.000 1.018 201 N CA 0.704 53.770 53.050 0.026 0.000 0.882 201 N CB -0.054 38.445 38.487 0.020 0.000 0.984 201 N HN 0.261 nan 8.380 nan 0.000 0.434 202 M N -0.108 119.514 119.600 0.037 0.000 2.213 202 M HA -0.074 4.406 4.480 0.000 0.000 0.263 202 M C 1.129 177.453 176.300 0.039 0.000 1.062 202 M CA 1.238 56.560 55.300 0.037 0.000 1.105 202 M CB 0.035 32.662 32.600 0.046 0.000 1.385 202 M HN 0.218 nan 8.290 nan 0.000 0.417 203 L N -0.607 120.647 121.223 0.050 0.000 2.179 203 L HA -0.137 4.203 4.340 0.000 0.000 0.208 203 L C 2.493 179.394 176.870 0.050 0.000 1.096 203 L CA 0.684 55.558 54.840 0.056 0.000 0.779 203 L CB -0.826 41.282 42.059 0.082 0.000 0.922 203 L HN 0.365 nan 8.230 nan 0.000 0.443 204 Q N 0.124 119.956 119.800 0.054 0.000 2.224 204 Q HA -0.215 4.125 4.340 0.000 0.000 0.203 204 Q C 2.432 178.440 176.000 0.013 0.000 0.970 204 Q CA 1.961 57.783 55.803 0.032 0.000 0.865 204 Q CB -0.128 28.630 28.738 0.033 0.000 0.922 204 Q HN 0.717 nan 8.270 nan 0.000 0.445 205 Q N 0.644 120.455 119.800 0.017 0.000 1.969 205 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 205 Q C 1.933 177.938 176.000 0.007 0.000 0.978 205 Q CA 1.728 57.537 55.803 0.011 0.000 0.830 205 Q CB -1.102 27.645 28.738 0.014 0.000 0.896 205 Q HN 0.372 nan 8.270 nan 0.000 0.431 206 S N -0.744 114.963 115.700 0.012 0.000 2.584 206 S HA -0.144 4.326 4.470 0.000 0.000 0.240 206 S C 1.839 176.440 174.600 0.003 0.000 0.975 206 S CA 1.326 59.531 58.200 0.008 0.000 0.949 206 S CB -0.174 63.033 63.200 0.012 0.000 0.761 206 S HN 0.663 nan 8.310 nan 0.000 0.536 207 Q N -0.328 119.472 119.800 0.000 0.000 2.287 207 Q HA 0.042 4.382 4.340 0.000 0.000 0.201 207 Q C 1.354 177.342 176.000 -0.019 0.000 0.946 207 Q CA 0.857 56.653 55.803 -0.012 0.000 0.868 207 Q CB 0.043 28.769 28.738 -0.020 0.000 0.967 207 Q HN 0.416 nan 8.270 nan 0.000 0.516 208 D N 0.638 121.028 120.400 -0.017 0.000 2.178 208 D HA -0.152 4.488 4.640 0.000 0.000 0.201 208 D C 1.614 177.906 176.300 -0.013 0.000 0.980 208 D CA 0.984 54.973 54.000 -0.018 0.000 0.842 208 D CB 0.144 40.935 40.800 -0.014 0.000 0.948 208 D HN 0.056 nan 8.370 nan 0.000 0.472 209 K N 0.508 120.903 120.400 -0.009 0.000 1.965 209 K HA -0.081 4.239 4.320 0.000 0.000 0.214 209 K C 2.176 178.771 176.600 -0.008 0.000 1.046 209 K CA 0.236 56.519 56.287 -0.006 0.000 0.944 209 K CB -1.134 31.364 32.500 -0.003 0.000 0.726 209 K HN 0.134 nan 8.250 nan 0.000 0.441 210 L N 1.517 122.735 121.223 -0.008 0.000 2.357 210 L HA -0.185 4.155 4.340 0.000 0.000 0.220 210 L C 2.172 179.034 176.870 -0.013 0.000 1.123 210 L CA 0.900 55.735 54.840 -0.009 0.000 0.782 210 L CB -0.333 41.721 42.059 -0.009 0.000 0.910 210 L HN 0.122 nan 8.230 nan 0.000 0.442 211 L N -0.828 120.386 121.223 -0.016 0.000 2.084 211 L HA -0.052 4.288 4.340 0.000 0.000 0.202 211 L C 2.979 179.840 176.870 -0.015 0.000 1.074 211 L CA 2.124 56.953 54.840 -0.019 0.000 0.757 211 L CB -0.809 41.235 42.059 -0.024 0.000 0.918 211 L HN 0.168 nan 8.230 nan 0.000 0.444 212 R N 0.143 120.635 120.500 -0.013 0.000 2.096 212 R HA -0.004 4.336 4.340 0.000 0.000 0.235 212 R C 2.242 178.537 176.300 -0.009 0.000 1.127 212 R CA 1.666 57.760 56.100 -0.010 0.000 0.968 212 R CB -2.089 28.206 30.300 -0.009 0.000 0.861 212 R HN 0.656 nan 8.270 nan 0.000 0.440 213 A N 0.528 123.343 122.820 -0.008 0.000 2.024 213 A HA -0.204 4.116 4.320 0.000 0.000 0.220 213 A C 2.234 179.814 177.584 -0.007 0.000 1.164 213 A CA 1.418 53.451 52.037 -0.007 0.000 0.643 213 A CB -0.214 18.782 19.000 -0.006 0.000 0.806 213 A HN 0.631 nan 8.150 nan 0.000 0.451 214 Q N -0.085 119.709 119.800 -0.009 0.000 2.083 214 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 214 Q C 0.994 176.989 176.000 -0.008 0.000 0.969 214 Q CA 1.202 56.999 55.803 -0.009 0.000 0.838 214 Q CB -0.225 28.506 28.738 -0.012 0.000 0.900 214 Q HN 0.689 nan 8.270 nan 0.000 0.436 215 K N 1.509 121.903 120.400 -0.009 0.000 2.743 215 K HA 0.023 4.343 4.320 0.000 0.000 0.219 215 K C -0.023 176.573 176.600 -0.007 0.000 1.003 215 K CA 0.436 56.718 56.287 -0.008 0.000 1.156 215 K CB -0.413 32.081 32.500 -0.009 0.000 0.932 215 K HN 0.238 nan 8.250 nan 0.000 0.490 216 D N 1.062 121.458 120.400 -0.006 0.000 2.479 216 D HA 0.481 5.121 4.640 0.000 0.000 0.218 216 D C 0.911 177.208 176.300 -0.004 0.000 1.131 216 D CA 0.234 54.231 54.000 -0.005 0.000 0.916 216 D CB 0.039 40.837 40.800 -0.005 0.000 1.022 216 D HN 0.356 nan 8.370 nan 0.000 0.515 217 R N -0.371 120.127 120.500 -0.004 0.000 1.588 217 R HA 0.467 4.807 4.340 0.000 0.000 0.030 217 R C 1.409 177.707 176.300 -0.004 0.000 0.822 217 R CA 1.173 57.271 56.100 -0.004 0.000 3.551 217 R CB -1.266 29.032 30.300 -0.004 0.000 0.709 217 R HN 1.925 nan 8.270 nan 0.000 0.583 218 A N 0.000 122.817 122.820 -0.005 0.000 2.254 218 A HA 0.000 4.320 4.320 0.000 0.000 0.244 218 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 218 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486