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 3k3i_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIXXXXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.378 176.300 0.130 0.000 0.893 5 R CA 0.000 56.180 56.100 0.133 0.000 0.921 5 R CB 0.000 30.389 30.300 0.148 0.000 0.687 6 P HA 0.140 nan 4.420 nan 0.000 0.271 6 P C -0.807 176.569 177.300 0.127 0.000 1.233 6 P CA -0.162 62.950 63.100 0.020 0.000 0.789 6 P CB 0.509 32.093 31.700 -0.193 0.000 0.951 7 T N 1.694 116.280 114.554 0.053 0.000 2.794 7 T HA 0.310 5.127 4.350 0.778 0.000 0.296 7 T C -0.023 174.743 174.700 0.110 0.000 0.949 7 T CA 0.088 62.267 62.100 0.132 0.000 1.101 7 T CB -0.226 68.685 68.868 0.071 0.000 0.905 7 T HN 0.087 nan 8.240 nan 0.000 0.516 8 F N 2.752 122.733 119.950 0.052 0.000 2.399 8 F HA 0.556 5.548 4.527 0.775 0.000 0.328 8 F C 0.139 176.043 175.800 0.173 0.000 1.084 8 F CA -1.093 56.946 58.000 0.064 0.000 1.053 8 F CB 0.933 39.940 39.000 0.011 0.000 1.209 8 F HN 0.580 nan 8.300 nan 0.000 0.502 9 Y N -0.140 120.253 120.300 0.155 0.000 2.570 9 Y HA 0.758 5.775 4.550 0.778 0.000 0.345 9 Y C -0.997 175.002 175.900 0.165 0.000 1.014 9 Y CA -1.937 56.241 58.100 0.131 0.000 1.063 9 Y CB 1.158 39.660 38.460 0.070 0.000 1.272 9 Y HN 0.610 nan 8.280 nan 0.000 0.477 10 R N 2.526 123.120 120.500 0.157 0.000 2.637 10 R HA 0.583 5.389 4.340 0.778 0.000 0.291 10 R C -1.284 175.096 176.300 0.134 0.000 0.963 10 R CA -0.554 55.606 56.100 0.099 0.000 0.901 10 R CB 1.654 32.031 30.300 0.129 0.000 1.160 10 R HN 1.047 nan 8.270 nan 0.000 0.457 11 Q N 1.609 121.489 119.800 0.132 0.000 2.590 11 Q HA 0.295 5.102 4.340 0.778 0.000 0.295 11 Q C -1.665 174.451 176.000 0.194 0.000 0.973 11 Q CA -1.059 54.839 55.803 0.158 0.000 0.768 11 Q CB 1.881 30.710 28.738 0.152 0.000 1.479 11 Q HN 0.602 nan 8.270 nan 0.000 0.419 12 E N 1.308 121.607 120.200 0.164 0.000 2.145 12 E HA 0.440 5.257 4.350 0.778 0.000 0.270 12 E C -1.532 175.164 176.600 0.161 0.000 0.906 12 E CA -0.763 55.747 56.400 0.182 0.000 0.761 12 E CB 1.117 30.893 29.700 0.127 0.000 1.116 12 E HN 0.421 nan 8.360 nan 0.000 0.408 13 L N 4.554 125.913 121.223 0.226 0.000 2.349 13 L HA 0.326 5.133 4.340 0.778 0.000 0.278 13 L C -0.526 176.448 176.870 0.172 0.000 0.996 13 L CA -0.642 54.274 54.840 0.127 0.000 0.825 13 L CB 1.075 43.108 42.059 -0.043 0.000 1.243 13 L HN 0.634 nan 8.230 nan 0.000 0.412 14 N N 4.100 122.861 118.700 0.102 0.000 2.686 14 N HA -0.243 4.964 4.740 0.778 0.000 0.261 14 N C 1.029 176.601 175.510 0.102 0.000 1.001 14 N CA 1.189 54.293 53.050 0.090 0.000 0.764 14 N CB -0.466 38.072 38.487 0.084 0.000 0.898 14 N HN 0.783 nan 8.380 nan 0.000 0.544 15 K N -3.046 117.410 120.400 0.093 0.000 3.529 15 K HA -0.256 4.530 4.320 0.778 0.000 0.313 15 K C -1.042 175.609 176.600 0.085 0.000 1.316 15 K CA 1.963 58.295 56.287 0.075 0.000 0.988 15 K CB -2.054 30.475 32.500 0.048 0.000 1.252 15 K HN 0.424 nan 8.250 nan 0.000 0.438 16 T N 2.124 116.762 114.554 0.140 0.000 2.824 16 T HA 0.579 5.396 4.350 0.778 0.000 0.280 16 T C 0.249 175.070 174.700 0.201 0.000 0.995 16 T CA -0.298 61.876 62.100 0.123 0.000 1.009 16 T CB 1.339 70.291 68.868 0.140 0.000 0.955 16 T HN 0.361 nan 8.240 nan 0.000 0.452 17 I N 0.517 121.139 120.570 0.087 0.000 2.428 17 I HA 0.650 5.287 4.170 0.778 0.000 0.289 17 I C -1.488 174.689 176.117 0.101 0.000 1.019 17 I CA -0.553 60.836 61.300 0.149 0.000 1.351 17 I CB 0.622 38.681 38.000 0.098 0.000 1.412 17 I HN 0.571 nan 8.210 nan 0.000 0.513 18 W N 5.575 126.945 121.300 0.116 0.000 2.475 18 W HA 0.552 5.678 4.660 0.776 0.000 0.320 18 W C -0.817 175.728 176.519 0.042 0.000 1.022 18 W CA -0.304 57.137 57.345 0.160 0.000 1.240 18 W CB 1.491 31.009 29.460 0.098 0.000 1.328 18 W HN 0.469 nan 8.180 nan 0.000 0.439 19 E N 3.262 123.604 120.200 0.238 0.000 2.149 19 E HA 0.416 5.232 4.350 0.778 0.000 0.255 19 E C -0.590 176.051 176.600 0.068 0.000 0.888 19 E CA -0.747 55.736 56.400 0.138 0.000 0.742 19 E CB 1.401 31.225 29.700 0.206 0.000 1.164 19 E HN 0.285 nan 8.360 nan 0.000 0.422 20 V N 0.135 119.966 119.914 -0.139 0.000 3.001 20 V HA 0.675 5.262 4.120 0.778 0.000 0.314 20 V C -2.843 172.819 176.094 -0.720 0.000 1.099 20 V CA -3.275 58.764 62.300 -0.435 0.000 0.989 20 V CB 1.875 33.553 31.823 -0.242 0.000 1.040 20 V HN 0.283 nan 8.190 nan 0.000 0.434 21 P HA 0.199 nan 4.420 nan 0.000 0.267 21 P C 0.484 177.643 177.300 -0.234 0.000 1.200 21 P CA 0.193 62.720 63.100 -0.954 0.000 0.772 21 P CB 0.425 31.568 31.700 -0.927 0.000 0.855 22 E N 2.041 122.193 120.200 -0.079 0.000 2.333 22 E HA -0.251 4.565 4.350 0.778 0.000 0.198 22 E C 1.853 178.397 176.600 -0.095 0.000 1.007 22 E CA 0.610 57.025 56.400 0.026 0.000 0.845 22 E CB -0.174 29.481 29.700 -0.075 0.000 0.766 22 E HN 0.411 nan 8.360 nan 0.000 0.507 23 R N 0.682 121.029 120.500 -0.256 0.000 2.133 23 R HA -0.190 4.617 4.340 0.778 0.000 0.247 23 R C 0.054 176.098 176.300 -0.426 0.000 1.151 23 R CA 1.281 57.130 56.100 -0.418 0.000 0.971 23 R CB -0.339 29.563 30.300 -0.663 0.000 0.866 23 R HN 0.046 nan 8.270 nan 0.000 0.447 24 Y N 1.558 121.844 120.300 -0.023 0.000 2.353 24 Y HA 0.380 5.396 4.550 0.776 0.000 0.340 24 Y C -0.033 175.965 175.900 0.163 0.000 0.972 24 Y CA -0.859 57.265 58.100 0.040 0.000 1.157 24 Y CB 1.229 39.697 38.460 0.014 0.000 1.157 24 Y HN 0.062 nan 8.280 nan 0.000 0.495 25 Q N 1.975 121.948 119.800 0.288 0.000 2.359 25 Q HA 0.351 5.158 4.340 0.778 0.000 0.275 25 Q C -0.251 175.879 176.000 0.217 0.000 1.082 25 Q CA -0.899 55.045 55.803 0.235 0.000 0.849 25 Q CB 1.657 30.487 28.738 0.153 0.000 1.377 25 Q HN 0.753 nan 8.270 nan 0.000 0.452 26 N N 0.175 118.964 118.700 0.148 0.000 2.727 26 N HA -0.195 5.012 4.740 0.778 0.000 0.251 26 N C -0.906 174.643 175.510 0.065 0.000 1.040 26 N CA 0.306 53.409 53.050 0.089 0.000 0.712 26 N CB -1.578 36.949 38.487 0.067 0.000 0.912 26 N HN 0.368 nan 8.380 nan 0.000 0.545 27 L N 0.908 122.155 121.223 0.041 0.000 2.455 27 L HA 0.148 4.954 4.340 0.778 0.000 0.272 27 L C 0.731 177.527 176.870 -0.124 0.000 1.174 27 L CA 0.617 55.404 54.840 -0.089 0.000 0.869 27 L CB 0.795 42.726 42.059 -0.213 0.000 1.130 27 L HN 0.361 nan 8.230 nan 0.000 0.474 28 S N 3.402 119.020 115.700 -0.138 0.000 2.571 28 S HA 0.703 5.639 4.470 0.778 0.000 0.284 28 S C -2.794 171.719 174.600 -0.144 0.000 1.128 28 S CA -1.750 56.381 58.200 -0.116 0.000 0.970 28 S CB 1.713 64.882 63.200 -0.051 0.000 1.039 28 S HN 0.241 nan 8.310 nan 0.000 0.485 29 P HA 0.170 nan 4.420 nan 0.000 0.268 29 P C 0.828 178.099 177.300 -0.049 0.000 1.205 29 P CA -0.474 62.566 63.100 -0.101 0.000 0.771 29 P CB 0.668 32.339 31.700 -0.048 0.000 0.858 30 V N -0.105 119.793 119.914 -0.025 0.000 3.562 30 V HA 0.661 5.248 4.120 0.778 0.000 0.270 30 V C 0.519 176.597 176.094 -0.026 0.000 1.418 30 V CA 0.659 62.949 62.300 -0.018 0.000 1.033 30 V CB -0.051 31.770 31.823 -0.004 0.000 0.820 30 V HN 0.716 nan 8.190 nan 0.000 0.441 31 G N 0.213 109.010 108.800 -0.006 0.000 2.325 31 G HA2 0.539 4.966 3.960 0.778 0.000 0.297 31 G HA3 0.539 4.966 3.960 0.778 0.000 0.297 31 G C -1.075 173.834 174.900 0.015 0.000 1.448 31 G CA 0.114 45.199 45.100 -0.025 0.000 0.838 31 G HN 1.281 nan 8.290 nan 0.000 0.579 32 S N -1.039 114.655 115.700 -0.011 0.000 2.533 32 S HA 0.915 5.851 4.470 0.778 0.000 0.271 32 S C 0.044 174.619 174.600 -0.041 0.000 1.143 32 S CA 0.188 58.391 58.200 0.004 0.000 0.891 32 S CB 1.777 64.993 63.200 0.026 0.000 1.105 32 S HN 2.183 nan 8.310 nan 0.000 0.468 33 G N 0.292 109.063 108.800 -0.048 0.000 3.211 33 G HA2 0.715 5.141 3.960 0.778 0.000 0.262 33 G HA3 0.715 5.141 3.960 0.778 0.000 0.262 33 G C 0.818 175.615 174.900 -0.173 0.000 1.352 33 G CA -0.409 44.628 45.100 -0.104 0.000 1.004 33 G HN 1.251 nan 8.290 nan 0.000 0.559 34 A N -1.295 121.325 122.820 -0.333 0.000 1.972 34 A HA 0.035 4.821 4.320 0.778 0.000 0.219 34 A C 1.607 178.908 177.584 -0.473 0.000 1.169 34 A CA 1.640 53.371 52.037 -0.509 0.000 0.635 34 A CB -0.509 17.974 19.000 -0.862 0.000 0.810 34 A HN 0.566 nan 8.150 nan 0.000 0.446 35 Y N -1.306 118.931 120.300 -0.104 0.000 2.467 35 Y HA 0.471 5.490 4.550 0.782 0.000 0.250 35 Y C 1.142 176.945 175.900 -0.161 0.000 1.155 35 Y CA -0.361 57.640 58.100 -0.164 0.000 1.249 35 Y CB 0.111 38.462 38.460 -0.181 0.000 1.146 35 Y HN 0.367 nan 8.280 nan 0.000 0.524 36 G N -1.075 107.713 108.800 -0.021 0.000 2.356 36 G HA2 0.467 4.893 3.960 0.778 0.000 0.294 36 G HA3 0.467 4.893 3.960 0.778 0.000 0.294 36 G C -1.461 173.430 174.900 -0.014 0.000 1.423 36 G CA -0.890 44.175 45.100 -0.058 0.000 0.806 36 G HN -0.125 nan 8.290 nan 0.000 0.527 37 S N -1.327 114.379 115.700 0.010 0.000 2.536 37 S HA 0.817 5.753 4.470 0.778 0.000 0.298 37 S C -0.570 174.230 174.600 0.334 0.000 1.083 37 S CA -0.724 57.573 58.200 0.162 0.000 0.995 37 S CB 2.042 65.385 63.200 0.237 0.000 1.058 37 S HN 0.861 nan 8.310 nan 0.000 0.488 38 V N 1.208 121.313 119.914 0.318 0.000 2.656 38 V HA 0.507 5.093 4.120 0.778 0.000 0.307 38 V C -0.557 175.622 176.094 0.142 0.000 1.051 38 V CA -0.618 61.860 62.300 0.296 0.000 0.893 38 V CB 1.487 33.428 31.823 0.196 0.000 0.999 38 V HN 1.058 nan 8.190 nan 0.000 0.426 39 C N 3.296 122.596 119.300 0.001 0.000 2.507 39 C HA 0.868 5.794 4.460 0.778 0.000 0.319 39 C C 0.748 175.683 174.990 -0.092 0.000 1.208 39 C CA -0.721 58.153 59.018 -0.239 0.000 1.619 39 C CB 1.329 28.632 27.740 -0.728 0.000 2.230 39 C HN 1.029 nan 8.230 nan 0.000 0.492 40 A N 2.031 124.812 122.820 -0.065 0.000 2.322 40 A HA 0.873 5.659 4.320 0.778 0.000 0.269 40 A C -0.040 177.544 177.584 -0.001 0.000 1.094 40 A CA 0.146 52.181 52.037 -0.003 0.000 0.807 40 A CB 0.441 19.454 19.000 0.021 0.000 1.047 40 A HN 1.592 nan 8.150 nan 0.000 0.487 41 A N 0.359 123.218 122.820 0.065 0.000 2.610 41 A HA 0.657 5.444 4.320 0.778 0.000 0.291 41 A C -1.405 176.315 177.584 0.228 0.000 1.086 41 A CA -0.471 51.646 52.037 0.132 0.000 0.677 41 A CB 0.705 19.782 19.000 0.129 0.000 1.278 41 A HN 1.423 nan 8.150 nan 0.000 0.414 42 F N 1.435 121.452 119.950 0.111 0.000 2.404 42 F HA 0.515 5.510 4.527 0.780 0.000 0.354 42 F C -0.166 175.713 175.800 0.131 0.000 1.122 42 F CA -0.550 57.510 58.000 0.101 0.000 1.080 42 F CB 1.223 40.255 39.000 0.053 0.000 1.131 42 F HN 0.537 nan 8.300 nan 0.000 0.471 43 D N 4.243 124.350 120.400 -0.490 0.000 2.422 43 D HA 0.064 5.170 4.640 0.778 0.000 0.227 43 D C 1.333 177.214 176.300 -0.699 0.000 1.190 43 D CA 0.118 53.875 54.000 -0.406 0.000 0.905 43 D CB 1.050 41.752 40.800 -0.164 0.000 1.034 43 D HN 0.706 nan 8.370 nan 0.000 0.507 44 T N 1.208 115.523 114.554 -0.398 0.000 2.929 44 T HA -0.210 4.607 4.350 0.778 0.000 0.271 44 T C 1.654 176.248 174.700 -0.176 0.000 1.085 44 T CA 1.058 63.057 62.100 -0.167 0.000 1.125 44 T CB -0.024 68.844 68.868 0.001 0.000 0.874 44 T HN 0.373 nan 8.240 nan 0.000 0.494 45 K N 1.182 121.436 120.400 -0.242 0.000 2.155 45 K HA -0.060 4.726 4.320 0.778 0.000 0.203 45 K C 2.224 178.746 176.600 -0.130 0.000 1.052 45 K CA 1.597 57.782 56.287 -0.170 0.000 0.948 45 K CB -0.055 32.330 32.500 -0.192 0.000 0.728 45 K HN 0.632 nan 8.250 nan 0.000 0.448 46 T N -4.884 109.568 114.554 -0.170 0.000 2.969 46 T HA 0.241 5.057 4.350 0.778 0.000 0.250 46 T C 1.248 175.876 174.700 -0.120 0.000 1.021 46 T CA 0.379 62.412 62.100 -0.112 0.000 1.003 46 T CB 0.780 69.597 68.868 -0.084 0.000 1.040 46 T HN 0.273 nan 8.240 nan 0.000 0.492 47 G N 1.609 110.247 108.800 -0.269 0.000 2.159 47 G HA2 -0.193 4.234 3.960 0.778 0.000 0.256 47 G HA3 -0.193 4.234 3.960 0.778 0.000 0.256 47 G C -0.106 174.651 174.900 -0.237 0.000 0.977 47 G CA 0.210 45.182 45.100 -0.213 0.000 0.652 47 G HN 0.634 nan 8.290 nan 0.000 0.531 48 L N 0.396 121.434 121.223 -0.309 0.000 2.357 48 L HA 0.557 5.363 4.340 0.778 0.000 0.273 48 L C 1.190 177.984 176.870 -0.127 0.000 1.080 48 L CA -1.045 53.737 54.840 -0.097 0.000 0.803 48 L CB 0.863 42.928 42.059 0.009 0.000 1.174 48 L HN 0.041 nan 8.230 nan 0.000 0.443 49 R N 1.721 122.270 120.500 0.081 0.000 2.390 49 R HA 0.474 5.281 4.340 0.778 0.000 0.291 49 R C -0.622 175.739 176.300 0.103 0.000 1.070 49 R CA -0.353 55.829 56.100 0.136 0.000 1.014 49 R CB 1.412 31.816 30.300 0.173 0.000 1.007 49 R HN 0.516 nan 8.270 nan 0.000 0.466 50 V N -1.370 118.600 119.914 0.093 0.000 3.102 50 V HA 0.889 5.475 4.120 0.778 0.000 0.312 50 V C -0.668 175.460 176.094 0.056 0.000 1.135 50 V CA -1.215 61.125 62.300 0.066 0.000 1.022 50 V CB 2.049 33.903 31.823 0.051 0.000 1.056 50 V HN 0.806 nan 8.190 nan 0.000 0.436 51 A N 1.782 124.627 122.820 0.042 0.000 2.318 51 A HA 0.863 5.649 4.320 0.778 0.000 0.324 51 A C -0.677 176.924 177.584 0.029 0.000 1.170 51 A CA -0.658 51.409 52.037 0.050 0.000 0.810 51 A CB 1.406 20.459 19.000 0.087 0.000 1.198 51 A HN 1.363 nan 8.150 nan 0.000 0.484 52 V N 2.988 122.940 119.914 0.064 0.000 2.448 52 V HA 0.457 5.044 4.120 0.778 0.000 0.295 52 V C 0.072 176.345 176.094 0.298 0.000 1.025 52 V CA -0.657 61.723 62.300 0.133 0.000 0.859 52 V CB 1.556 33.487 31.823 0.180 0.000 0.988 52 V HN 0.898 nan 8.190 nan 0.000 0.431 53 K N 4.531 125.040 120.400 0.182 0.000 2.274 53 K HA 0.478 5.265 4.320 0.778 0.000 0.262 53 K C -0.635 175.919 176.600 -0.077 0.000 0.961 53 K CA -0.723 55.647 56.287 0.138 0.000 0.833 53 K CB 1.467 33.992 32.500 0.042 0.000 1.102 53 K HN 0.661 nan 8.250 nan 0.000 0.436 54 K N 6.623 126.848 120.400 -0.292 0.000 2.253 54 K HA 0.231 5.018 4.320 0.778 0.000 0.277 54 K C -0.354 175.912 176.600 -0.557 0.000 1.053 54 K CA -0.554 55.238 56.287 -0.825 0.000 0.892 54 K CB 0.628 32.288 32.500 -1.401 0.000 1.102 54 K HN 0.627 nan 8.250 nan 0.000 0.469 55 L N 3.371 124.277 121.223 -0.528 0.000 2.456 55 L HA 0.038 4.845 4.340 0.778 0.000 0.272 55 L C 0.541 177.197 176.870 -0.356 0.000 1.189 55 L CA -0.107 54.511 54.840 -0.369 0.000 0.846 55 L CB 0.904 42.739 42.059 -0.373 0.000 1.111 55 L HN 0.735 nan 8.230 nan 0.000 0.475 56 S N 3.410 118.971 115.700 -0.232 0.000 2.475 56 S HA 0.361 5.297 4.470 0.778 0.000 0.281 56 S C 0.275 174.802 174.600 -0.123 0.000 1.198 56 S CA -0.920 57.174 58.200 -0.176 0.000 1.063 56 S CB 1.237 64.373 63.200 -0.106 0.000 0.972 56 S HN 0.687 nan 8.310 nan 0.000 0.486 57 R N 0.819 121.243 120.500 -0.125 0.000 3.251 57 R HA -0.106 4.701 4.340 0.778 0.000 0.249 57 R C -2.006 174.252 176.300 -0.070 0.000 0.949 57 R CA 0.609 56.672 56.100 -0.061 0.000 0.645 57 R CB -2.019 28.300 30.300 0.031 0.000 1.065 57 R HN 0.631 nan 8.270 nan 0.000 0.452 58 P HA -0.153 nan 4.420 nan 0.000 0.222 58 P C 0.492 177.316 177.300 -0.794 0.000 1.147 58 P CA 1.369 64.039 63.100 -0.716 0.000 0.790 58 P CB 0.072 31.045 31.700 -1.211 0.000 0.780 59 F N -0.874 119.051 119.950 -0.042 0.000 2.835 59 F HA 0.322 5.313 4.527 0.773 0.000 0.342 59 F C 2.209 177.986 175.800 -0.039 0.000 1.202 59 F CA -0.555 57.425 58.000 -0.033 0.000 1.240 59 F CB -0.013 38.933 39.000 -0.089 0.000 1.005 59 F HN -0.162 nan 8.300 nan 0.000 0.507 60 Q N 1.388 121.206 119.800 0.030 0.000 2.167 60 Q HA -0.069 4.737 4.340 0.778 0.000 0.202 60 Q C 0.553 176.496 176.000 -0.096 0.000 0.970 60 Q CA 1.382 57.129 55.803 -0.093 0.000 0.855 60 Q CB 0.359 28.925 28.738 -0.286 0.000 0.911 60 Q HN 0.459 nan 8.270 nan 0.000 0.438 61 S N -1.969 113.688 115.700 -0.072 0.000 2.651 61 S HA 0.344 5.281 4.470 0.778 0.000 0.279 61 S C 1.007 175.656 174.600 0.082 0.000 1.148 61 S CA -0.897 57.290 58.200 -0.022 0.000 0.837 61 S CB 0.529 63.674 63.200 -0.092 0.000 1.138 61 S HN 0.166 nan 8.310 nan 0.000 0.478 62 I N 1.072 121.704 120.570 0.102 0.000 2.194 62 I HA -0.182 4.455 4.170 0.778 0.000 0.246 62 I C 2.050 178.197 176.117 0.051 0.000 1.093 62 I CA 1.446 62.844 61.300 0.163 0.000 1.355 62 I CB -1.092 37.021 38.000 0.187 0.000 1.046 62 I HN 0.620 nan 8.210 nan 0.000 0.413 63 I N 0.397 120.994 120.570 0.045 0.000 2.142 63 I HA -0.296 4.340 4.170 0.778 0.000 0.240 63 I C 2.627 178.743 176.117 -0.002 0.000 1.078 63 I CA 1.728 63.033 61.300 0.008 0.000 1.343 63 I CB -1.661 36.379 38.000 0.065 0.000 1.046 63 I HN 0.350 nan 8.210 nan 0.000 0.405 64 H N 0.547 119.557 119.070 -0.100 0.000 2.352 64 H HA -0.136 4.887 4.556 0.778 0.000 0.299 64 H C 2.216 177.443 175.328 -0.169 0.000 1.097 64 H CA 1.422 57.386 56.048 -0.139 0.000 1.311 64 H CB 0.270 29.969 29.762 -0.105 0.000 1.377 64 H HN 0.347 nan 8.280 nan 0.000 0.504 65 A N 1.131 123.992 122.820 0.069 0.000 1.933 65 A HA -0.177 4.609 4.320 0.778 0.000 0.218 65 A C 2.285 179.811 177.584 -0.096 0.000 1.175 65 A CA 1.580 53.714 52.037 0.161 0.000 0.628 65 A CB -0.344 18.896 19.000 0.399 0.000 0.814 65 A HN 0.297 nan 8.150 nan 0.000 0.444 66 K N -0.508 119.586 120.400 -0.509 0.000 2.103 66 K HA -0.120 4.666 4.320 0.778 0.000 0.204 66 K C 2.295 178.660 176.600 -0.391 0.000 1.052 66 K CA 1.264 56.992 56.287 -0.931 0.000 0.945 66 K CB -0.155 31.630 32.500 -1.191 0.000 0.722 66 K HN 0.428 nan 8.250 nan 0.000 0.443 67 R N 0.027 120.346 120.500 -0.301 0.000 2.081 67 R HA -0.097 4.710 4.340 0.778 0.000 0.235 67 R C 1.841 177.989 176.300 -0.253 0.000 1.131 67 R CA 2.048 57.976 56.100 -0.287 0.000 0.960 67 R CB -0.303 29.750 30.300 -0.413 0.000 0.856 67 R HN 0.147 nan 8.270 nan 0.000 0.436 68 T N 0.007 114.424 114.554 -0.228 0.000 2.708 68 T HA -0.205 4.611 4.350 0.778 0.000 0.266 68 T C 1.325 175.995 174.700 -0.050 0.000 1.037 68 T CA 1.601 63.591 62.100 -0.183 0.000 1.146 68 T CB -0.512 68.195 68.868 -0.267 0.000 0.865 68 T HN 0.357 nan 8.240 nan 0.000 0.435 69 Y N 2.274 122.511 120.300 -0.105 0.000 2.165 69 Y HA -0.137 4.889 4.550 0.794 0.000 0.286 69 Y C 2.675 178.438 175.900 -0.229 0.000 1.155 69 Y CA 1.543 59.581 58.100 -0.104 0.000 1.164 69 Y CB -0.325 38.085 38.460 -0.084 0.000 0.978 69 Y HN -0.002 nan 8.280 nan 0.000 0.513 70 R N 0.468 120.815 120.500 -0.254 0.000 2.083 70 R HA -0.244 4.562 4.340 0.778 0.000 0.237 70 R C 2.346 178.561 176.300 -0.143 0.000 1.137 70 R CA 2.087 58.097 56.100 -0.149 0.000 0.951 70 R CB -0.490 29.865 30.300 0.092 0.000 0.851 70 R HN 0.582 nan 8.270 nan 0.000 0.434 71 E N 0.057 120.161 120.200 -0.161 0.000 2.072 71 E HA -0.207 4.609 4.350 0.778 0.000 0.191 71 E C 2.008 178.523 176.600 -0.141 0.000 0.985 71 E CA 1.097 57.407 56.400 -0.150 0.000 0.801 71 E CB -0.084 29.512 29.700 -0.174 0.000 0.750 71 E HN 0.287 nan 8.360 nan 0.000 0.452 72 L N 1.300 122.429 121.223 -0.157 0.000 2.027 72 L HA -0.127 4.680 4.340 0.778 0.000 0.206 72 L C 2.272 179.067 176.870 -0.125 0.000 1.074 72 L CA 1.627 56.391 54.840 -0.126 0.000 0.745 72 L CB -0.490 41.520 42.059 -0.081 0.000 0.898 72 L HN 0.043 nan 8.230 nan 0.000 0.433 73 R N -0.439 119.909 120.500 -0.253 0.000 2.083 73 R HA -0.176 4.630 4.340 0.778 0.000 0.237 73 R C 2.301 178.648 176.300 0.079 0.000 1.137 73 R CA 1.908 57.920 56.100 -0.147 0.000 0.951 73 R CB -1.272 28.795 30.300 -0.389 0.000 0.851 73 R HN 0.434 nan 8.270 nan 0.000 0.434 74 L N 0.902 122.129 121.223 0.007 0.000 1.994 74 L HA -0.153 4.654 4.340 0.778 0.000 0.208 74 L C 2.343 179.183 176.870 -0.050 0.000 1.071 74 L CA 1.412 56.185 54.840 -0.113 0.000 0.745 74 L CB -0.310 41.672 42.059 -0.128 0.000 0.892 74 L HN 0.098 nan 8.230 nan 0.000 0.431 75 L N -0.506 120.694 121.223 -0.038 0.000 2.083 75 L HA -0.236 4.571 4.340 0.778 0.000 0.209 75 L C 2.576 179.483 176.870 0.061 0.000 1.083 75 L CA 1.375 56.207 54.840 -0.013 0.000 0.752 75 L CB -0.546 41.481 42.059 -0.054 0.000 0.899 75 L HN 0.250 nan 8.230 nan 0.000 0.433 76 K N -1.081 119.376 120.400 0.095 0.000 2.211 76 K HA -0.210 4.577 4.320 0.778 0.000 0.203 76 K C 1.969 178.680 176.600 0.185 0.000 1.050 76 K CA 1.073 57.471 56.287 0.184 0.000 0.945 76 K CB -0.133 32.486 32.500 0.200 0.000 0.732 76 K HN 0.294 nan 8.250 nan 0.000 0.451 77 H N -0.161 118.953 119.070 0.074 0.000 2.436 77 H HA 0.106 4.816 4.556 0.257 0.000 0.294 77 H C 0.136 175.529 175.328 0.108 0.000 1.048 77 H CA 0.518 56.613 56.048 0.078 0.000 1.353 77 H CB 0.339 30.084 29.762 -0.030 0.000 1.414 77 H HN -0.100 nan 8.280 nan 0.000 0.536 78 M N 1.750 121.432 119.600 0.136 0.000 2.220 78 M HA 0.135 5.082 4.480 0.778 0.000 0.343 78 M C -0.595 175.743 176.300 0.064 0.000 1.470 78 M CA 0.666 56.062 55.300 0.160 0.000 1.161 78 M CB 0.409 33.070 32.600 0.102 0.000 1.737 78 M HN 0.158 nan 8.290 nan 0.000 0.464 79 K N 3.051 123.469 120.400 0.031 0.000 2.827 79 K HA 0.305 5.092 4.320 0.778 0.000 0.186 79 K C -0.947 175.501 176.600 -0.254 0.000 1.093 79 K CA -0.328 55.923 56.287 -0.061 0.000 0.993 79 K CB 1.173 33.668 32.500 -0.008 0.000 1.199 79 K HN 0.587 nan 8.250 nan 0.000 0.598 80 H N 0.702 119.494 119.070 -0.463 0.000 3.038 80 H HA 0.123 5.143 4.556 0.773 0.000 0.362 80 H C -0.058 175.075 175.328 -0.325 0.000 1.167 80 H CA -0.313 55.381 56.048 -0.590 0.000 1.197 80 H CB 1.684 30.694 29.762 -1.253 0.000 1.840 80 H HN 0.357 nan 8.280 nan 0.000 0.540 81 E N 2.003 121.891 120.200 -0.521 0.000 2.209 81 E HA -0.146 4.670 4.350 0.778 0.000 0.196 81 E C 0.193 176.731 176.600 -0.104 0.000 0.993 81 E CA 1.221 57.459 56.400 -0.270 0.000 0.819 81 E CB 0.197 29.716 29.700 -0.301 0.000 0.745 81 E HN 0.485 nan 8.360 nan 0.000 0.477 82 N N -0.290 118.473 118.700 0.106 0.000 2.234 82 N HA 0.091 5.298 4.740 0.778 0.000 0.227 82 N C -1.229 174.271 175.510 -0.017 0.000 1.151 82 N CA -0.197 52.871 53.050 0.031 0.000 0.865 82 N CB 1.380 39.871 38.487 0.007 0.000 1.066 82 N HN -0.167 nan 8.380 nan 0.000 0.515 83 V N 1.003 120.914 119.914 -0.005 0.000 2.789 83 V HA 0.314 4.900 4.120 0.778 0.000 0.311 83 V C 0.174 176.248 176.094 -0.034 0.000 1.073 83 V CA -1.252 61.019 62.300 -0.048 0.000 0.921 83 V CB 2.543 34.328 31.823 -0.063 0.000 1.009 83 V HN 0.147 nan 8.190 nan 0.000 0.426 84 I N 2.780 123.327 120.570 -0.038 0.000 2.919 84 I HA 0.302 4.938 4.170 0.778 0.000 0.303 84 I C 0.775 176.892 176.117 0.001 0.000 1.221 84 I CA 0.963 62.248 61.300 -0.025 0.000 1.444 84 I CB 0.421 38.379 38.000 -0.070 0.000 1.331 84 I HN 0.815 nan 8.210 nan 0.000 0.572 85 G N 7.059 115.882 108.800 0.038 0.000 2.448 85 G HA2 0.534 4.960 3.960 0.778 0.000 0.324 85 G HA3 0.534 4.960 3.960 0.778 0.000 0.324 85 G C -1.482 173.442 174.900 0.040 0.000 1.203 85 G CA -0.778 44.355 45.100 0.054 0.000 0.954 85 G HN 0.561 nan 8.290 nan 0.000 0.480 86 L N 2.059 123.324 121.223 0.070 0.000 2.260 86 L HA 0.405 5.211 4.340 0.778 0.000 0.289 86 L C 1.049 178.011 176.870 0.153 0.000 1.057 86 L CA -0.334 54.537 54.840 0.051 0.000 0.811 86 L CB 0.960 43.041 42.059 0.037 0.000 1.184 86 L HN 0.558 nan 8.230 nan 0.000 0.429 87 L N 2.694 123.943 121.223 0.042 0.000 2.209 87 L HA 0.197 5.003 4.340 0.778 0.000 0.207 87 L C 0.004 177.025 176.870 0.251 0.000 1.094 87 L CA 0.567 55.465 54.840 0.096 0.000 0.790 87 L CB 0.008 42.024 42.059 -0.072 0.000 0.932 87 L HN 0.657 nan 8.230 nan 0.000 0.447 88 D N -2.018 118.391 120.400 0.014 0.000 2.683 88 D HA 0.380 5.487 4.640 0.778 0.000 0.246 88 D C -1.677 174.372 176.300 -0.418 0.000 1.238 88 D CA -0.198 53.749 54.000 -0.089 0.000 0.759 88 D CB 2.526 43.490 40.800 0.274 0.000 1.349 88 D HN -0.284 nan 8.370 nan 0.000 0.426 89 V N 3.009 122.624 119.914 -0.499 0.000 2.851 89 V HA 0.905 5.491 4.120 0.778 0.000 0.307 89 V C -1.707 174.380 176.094 -0.013 0.000 1.129 89 V CA -0.469 61.617 62.300 -0.357 0.000 0.932 89 V CB 1.216 32.755 31.823 -0.473 0.000 1.024 89 V HN 0.544 nan 8.190 nan 0.000 0.426 90 F N 2.538 122.545 119.950 0.096 0.000 2.685 90 F HA 0.926 5.920 4.527 0.778 0.000 0.315 90 F C -0.752 175.275 175.800 0.378 0.000 1.126 90 F CA -0.571 57.560 58.000 0.219 0.000 0.950 90 F CB 1.722 40.862 39.000 0.233 0.000 1.360 90 F HN 0.601 nan 8.300 nan 0.000 0.469 91 T N 0.953 115.931 114.554 0.707 0.000 2.933 91 T HA 0.497 5.313 4.350 0.778 0.000 0.305 91 T C -2.427 172.541 174.700 0.446 0.000 1.092 91 T CA -1.788 60.707 62.100 0.658 0.000 1.008 91 T CB 1.936 71.208 68.868 0.674 0.000 1.102 91 T HN 0.534 nan 8.240 nan 0.000 0.469 92 P HA 0.180 nan 4.420 nan 0.000 0.230 92 P C 0.414 177.562 177.300 -0.253 0.000 1.158 92 P CA 0.112 62.866 63.100 -0.577 0.000 0.769 92 P CB -0.251 31.246 31.700 -0.339 0.000 0.807 93 A N 0.912 123.778 122.820 0.077 0.000 2.531 93 A HA 0.049 4.835 4.320 0.778 0.000 0.236 93 A C 1.261 178.909 177.584 0.106 0.000 1.062 93 A CA 0.043 52.158 52.037 0.130 0.000 0.760 93 A CB -0.016 19.174 19.000 0.316 0.000 0.995 93 A HN 0.104 nan 8.150 nan 0.000 0.501 94 R N 0.745 121.281 120.500 0.061 0.000 2.290 94 R HA 0.139 4.946 4.340 0.778 0.000 0.197 94 R C 0.187 176.547 176.300 0.101 0.000 0.913 94 R CA 0.881 57.023 56.100 0.071 0.000 1.040 94 R CB 0.134 30.452 30.300 0.030 0.000 0.992 94 R HN 0.818 nan 8.270 nan 0.000 0.500 95 S N -1.085 114.646 115.700 0.052 0.000 2.607 95 S HA 0.177 5.113 4.470 0.778 0.000 0.273 95 S C 0.333 174.716 174.600 -0.362 0.000 1.148 95 S CA -0.928 57.248 58.200 -0.040 0.000 0.833 95 S CB 1.484 64.659 63.200 -0.041 0.000 1.130 95 S HN -0.007 nan 8.310 nan 0.000 0.470 96 L N 1.683 122.519 121.223 -0.645 0.000 2.043 96 L HA -0.093 4.714 4.340 0.778 0.000 0.212 96 L C 2.604 179.267 176.870 -0.346 0.000 1.075 96 L CA 2.457 56.781 54.840 -0.859 0.000 0.752 96 L CB -1.095 40.623 42.059 -0.568 0.000 0.891 96 L HN 0.889 nan 8.230 nan 0.000 0.432 97 E N 0.484 120.562 120.200 -0.202 0.000 2.118 97 E HA -0.289 4.527 4.350 0.778 0.000 0.195 97 E C 1.574 178.129 176.600 -0.076 0.000 0.992 97 E CA 1.652 57.983 56.400 -0.114 0.000 0.804 97 E CB -0.651 29.003 29.700 -0.078 0.000 0.741 97 E HN 0.894 nan 8.360 nan 0.000 0.458 98 E N 0.246 120.413 120.200 -0.055 0.000 2.463 98 E HA 0.014 4.830 4.350 0.778 0.000 0.193 98 E C -0.050 176.586 176.600 0.060 0.000 1.041 98 E CA -0.601 55.796 56.400 -0.005 0.000 0.879 98 E CB -0.365 29.337 29.700 0.003 0.000 0.997 98 E HN 0.059 nan 8.360 nan 0.000 0.478 99 F N 2.603 122.459 119.950 -0.157 0.000 2.494 99 F HA 0.233 5.225 4.527 0.775 0.000 0.369 99 F C 0.271 176.074 175.800 0.004 0.000 1.098 99 F CA -0.461 57.485 58.000 -0.089 0.000 1.154 99 F CB 0.699 39.539 39.000 -0.267 0.000 1.103 99 F HN -0.093 nan 8.300 nan 0.000 0.549 100 N N 2.786 121.397 118.700 -0.148 0.000 2.116 100 N HA 0.106 5.313 4.740 0.778 0.000 0.230 100 N C -1.680 173.754 175.510 -0.127 0.000 1.326 100 N CA -0.040 52.941 53.050 -0.115 0.000 0.867 100 N CB 0.420 38.890 38.487 -0.028 0.000 1.174 100 N HN 0.482 nan 8.380 nan 0.000 0.506 101 D N -0.221 120.092 120.400 -0.145 0.000 2.857 101 D HA 0.398 5.504 4.640 0.778 0.000 0.227 101 D C -1.093 175.196 176.300 -0.018 0.000 1.192 101 D CA -0.299 53.615 54.000 -0.144 0.000 0.857 101 D CB 2.936 43.706 40.800 -0.050 0.000 1.645 101 D HN -0.270 nan 8.370 nan 0.000 0.482 102 V N 2.286 122.062 119.914 -0.229 0.000 2.577 102 V HA 0.401 4.987 4.120 0.778 0.000 0.303 102 V C -1.218 174.624 176.094 -0.421 0.000 1.042 102 V CA -0.697 61.544 62.300 -0.098 0.000 0.872 102 V CB 1.433 33.207 31.823 -0.082 0.000 0.998 102 V HN 0.432 nan 8.190 nan 0.000 0.423 103 Y N 4.557 124.601 120.300 -0.426 0.000 2.429 103 Y HA 0.755 5.771 4.550 0.776 0.000 0.342 103 Y C -0.103 175.403 175.900 -0.657 0.000 1.004 103 Y CA -0.846 56.854 58.100 -0.667 0.000 1.075 103 Y CB 1.950 39.645 38.460 -1.275 0.000 1.214 103 Y HN 0.413 nan 8.280 nan 0.000 0.455 104 L N 3.677 124.729 121.223 -0.285 0.000 2.365 104 L HA 0.794 5.601 4.340 0.778 0.000 0.273 104 L C -1.105 175.665 176.870 -0.167 0.000 1.000 104 L CA -1.155 53.542 54.840 -0.238 0.000 0.819 104 L CB 1.872 43.826 42.059 -0.176 0.000 1.284 104 L HN 0.312 nan 8.230 nan 0.000 0.418 105 V N 0.990 120.808 119.914 -0.160 0.000 2.656 105 V HA 0.698 5.285 4.120 0.778 0.000 0.307 105 V C -0.189 175.850 176.094 -0.092 0.000 1.051 105 V CA -0.384 61.846 62.300 -0.115 0.000 0.893 105 V CB 2.003 33.752 31.823 -0.124 0.000 0.999 105 V HN 0.850 nan 8.190 nan 0.000 0.426 106 T N 1.305 115.815 114.554 -0.072 0.000 2.841 106 T HA 0.436 5.253 4.350 0.778 0.000 0.296 106 T C -0.746 173.919 174.700 -0.058 0.000 1.166 106 T CA -0.580 61.473 62.100 -0.078 0.000 1.007 106 T CB 1.222 70.072 68.868 -0.030 0.000 1.253 106 T HN 0.752 nan 8.240 nan 0.000 0.511 107 H N 1.816 120.900 119.070 0.023 0.000 3.034 107 H HA 0.129 5.150 4.556 0.776 0.000 0.324 107 H C 0.131 175.477 175.328 0.030 0.000 1.015 107 H CA 0.018 56.081 56.048 0.026 0.000 1.429 107 H CB 0.473 30.244 29.762 0.016 0.000 1.429 107 H HN 0.308 nan 8.280 nan 0.000 0.585 108 L N 4.701 126.021 121.223 0.162 0.000 2.410 108 L HA 0.068 4.874 4.340 0.778 0.000 0.273 108 L C -0.109 176.827 176.870 0.110 0.000 1.144 108 L CA 0.228 55.141 54.840 0.120 0.000 0.863 108 L CB 0.198 42.321 42.059 0.106 0.000 1.140 108 L HN 0.474 nan 8.230 nan 0.000 0.463 109 M N 3.656 123.314 119.600 0.097 0.000 2.472 109 M HA 0.307 5.254 4.480 0.778 0.000 0.331 109 M C 1.386 177.728 176.300 0.070 0.000 1.170 109 M CA -0.184 55.159 55.300 0.071 0.000 1.009 109 M CB 1.175 33.811 32.600 0.059 0.000 1.672 109 M HN 0.726 nan 8.290 nan 0.000 0.453 110 G N 1.799 110.630 108.800 0.052 0.000 2.491 110 G HA2 0.102 4.528 3.960 0.778 0.000 0.218 110 G HA3 0.102 4.528 3.960 0.778 0.000 0.218 110 G C 0.437 175.367 174.900 0.050 0.000 1.180 110 G CA 1.300 46.429 45.100 0.048 0.000 0.774 110 G HN 0.868 nan 8.290 nan 0.000 0.562 111 A N -0.991 121.861 122.820 0.052 0.000 2.506 111 A HA 0.607 5.393 4.320 0.778 0.000 0.305 111 A C -1.779 175.844 177.584 0.065 0.000 1.166 111 A CA 0.158 52.226 52.037 0.051 0.000 0.638 111 A CB 0.570 19.592 19.000 0.037 0.000 1.336 111 A HN 0.439 nan 8.150 nan 0.000 0.493 112 D N -1.425 119.010 120.400 0.057 0.000 2.493 112 D HA 0.527 5.633 4.640 0.778 0.000 0.239 112 D C 0.403 176.724 176.300 0.034 0.000 1.049 112 D CA -0.705 53.333 54.000 0.064 0.000 1.008 112 D CB 0.740 41.607 40.800 0.111 0.000 1.398 112 D HN 0.300 nan 8.370 nan 0.000 0.513 113 L N -0.116 121.118 121.223 0.019 0.000 2.275 113 L HA -0.071 4.735 4.340 0.778 0.000 0.215 113 L C 1.616 178.500 176.870 0.024 0.000 1.119 113 L CA 0.857 55.703 54.840 0.010 0.000 0.790 113 L CB -0.430 41.619 42.059 -0.016 0.000 0.919 113 L HN 0.506 nan 8.230 nan 0.000 0.443 114 N N 0.151 118.866 118.700 0.025 0.000 2.188 114 N HA -0.165 5.042 4.740 0.778 0.000 0.184 114 N C 1.560 177.096 175.510 0.044 0.000 1.018 114 N CA 1.037 54.111 53.050 0.042 0.000 0.858 114 N CB 0.060 38.569 38.487 0.037 0.000 0.989 114 N HN 0.214 nan 8.380 nan 0.000 0.426 115 N N 0.654 119.373 118.700 0.032 0.000 2.013 115 N HA -0.117 5.090 4.740 0.778 0.000 0.195 115 N C 0.867 176.401 175.510 0.040 0.000 1.051 115 N CA 0.606 53.674 53.050 0.031 0.000 0.851 115 N CB -0.614 37.888 38.487 0.025 0.000 1.044 115 N HN 0.265 nan 8.380 nan 0.000 0.422 122 L N 2.213 123.480 121.223 0.073 0.000 2.332 122 L HA 0.521 5.327 4.340 0.778 0.000 0.269 122 L C 0.621 177.536 176.870 0.075 0.000 1.016 122 L CA -0.353 54.542 54.840 0.092 0.000 0.809 122 L CB 1.472 43.623 42.059 0.153 0.000 1.280 122 L HN 0.827 nan 8.230 nan 0.000 0.447 123 T N -3.157 111.419 114.554 0.036 0.000 2.900 123 T HA 0.034 4.851 4.350 0.778 0.000 0.307 123 T C 0.821 175.586 174.700 0.108 0.000 1.065 123 T CA -0.116 61.999 62.100 0.026 0.000 1.105 123 T CB 0.434 69.260 68.868 -0.069 0.000 0.979 123 T HN 0.662 nan 8.240 nan 0.000 0.544 124 D N 0.579 121.044 120.400 0.107 0.000 2.144 124 D HA -0.131 4.975 4.640 0.778 0.000 0.199 124 D C 1.485 177.890 176.300 0.176 0.000 0.984 124 D CA 1.330 55.428 54.000 0.164 0.000 0.834 124 D CB -0.148 40.744 40.800 0.153 0.000 0.955 124 D HN 0.625 nan 8.370 nan 0.000 0.465 125 D N -0.904 119.582 120.400 0.144 0.000 2.123 125 D HA -0.161 4.945 4.640 0.778 0.000 0.196 125 D C 1.822 178.327 176.300 0.340 0.000 0.992 125 D CA 0.978 55.092 54.000 0.191 0.000 0.833 125 D CB -0.362 40.527 40.800 0.148 0.000 0.954 125 D HN 0.401 nan 8.370 nan 0.000 0.455 126 H N 0.020 119.178 119.070 0.148 0.000 2.357 126 H HA -0.010 5.013 4.556 0.779 0.000 0.301 126 H C 2.299 177.733 175.328 0.176 0.000 1.082 126 H CA 0.464 56.614 56.048 0.170 0.000 1.342 126 H CB -0.452 29.386 29.762 0.126 0.000 1.389 126 H HN -0.040 nan 8.280 nan 0.000 0.511 127 V N 0.776 120.867 119.914 0.295 0.000 2.287 127 V HA -0.303 4.284 4.120 0.778 0.000 0.248 127 V C 2.278 178.558 176.094 0.310 0.000 1.053 127 V CA 1.973 64.430 62.300 0.262 0.000 1.027 127 V CB -0.578 31.404 31.823 0.265 0.000 0.646 127 V HN 0.446 nan 8.190 nan 0.000 0.447 128 Q N -1.100 118.857 119.800 0.262 0.000 2.077 128 Q HA -0.261 4.546 4.340 0.778 0.000 0.206 128 Q C 2.183 178.400 176.000 0.361 0.000 0.989 128 Q CA 2.324 58.244 55.803 0.194 0.000 0.853 128 Q CB -0.325 28.415 28.738 0.003 0.000 0.907 128 Q HN 0.640 nan 8.270 nan 0.000 0.418 129 F N 0.717 120.648 119.950 -0.031 0.000 2.206 129 F HA -0.067 4.928 4.527 0.779 0.000 0.298 129 F C 1.694 177.384 175.800 -0.183 0.000 1.090 129 F CA 0.960 58.704 58.000 -0.426 0.000 1.323 129 F CB -0.176 38.545 39.000 -0.465 0.000 1.028 129 F HN -0.035 nan 8.300 nan 0.000 0.492 130 L N -0.385 120.754 121.223 -0.139 0.000 2.027 130 L HA -0.229 4.578 4.340 0.778 0.000 0.206 130 L C 2.422 179.200 176.870 -0.153 0.000 1.074 130 L CA 0.749 55.451 54.840 -0.230 0.000 0.745 130 L CB -0.652 41.351 42.059 -0.093 0.000 0.898 130 L HN 0.070 nan 8.230 nan 0.000 0.433 131 I N -1.022 119.570 120.570 0.037 0.000 2.315 131 I HA -0.299 4.338 4.170 0.778 0.000 0.248 131 I C 2.502 178.525 176.117 -0.157 0.000 1.117 131 I CA 1.441 62.780 61.300 0.066 0.000 1.404 131 I CB -1.217 36.987 38.000 0.340 0.000 1.071 131 I HN 0.257 nan 8.210 nan 0.000 0.419 132 Y N 2.355 122.439 120.300 -0.360 0.000 2.114 132 Y HA -0.323 4.696 4.550 0.781 0.000 0.282 132 Y C 2.747 178.368 175.900 -0.465 0.000 1.165 132 Y CA 2.093 59.743 58.100 -0.750 0.000 1.148 132 Y CB -0.408 37.773 38.460 -0.465 0.000 0.972 132 Y HN 0.242 nan 8.280 nan 0.000 0.504 133 Q N -0.168 119.347 119.800 -0.474 0.000 2.084 133 Q HA -0.167 4.640 4.340 0.778 0.000 0.202 133 Q C 2.371 178.138 176.000 -0.389 0.000 0.978 133 Q CA 2.048 57.568 55.803 -0.471 0.000 0.844 133 Q CB -0.213 28.231 28.738 -0.489 0.000 0.898 133 Q HN 0.577 nan 8.270 nan 0.000 0.426 134 I N 0.619 120.993 120.570 -0.327 0.000 2.163 134 I HA -0.313 4.323 4.170 0.778 0.000 0.243 134 I C 2.149 178.090 176.117 -0.294 0.000 1.085 134 I CA 1.209 62.352 61.300 -0.262 0.000 1.347 134 I CB -0.293 37.590 38.000 -0.196 0.000 1.044 134 I HN 0.198 nan 8.210 nan 0.000 0.408 135 L N 0.117 121.134 121.223 -0.343 0.000 2.131 135 L HA -0.192 4.614 4.340 0.778 0.000 0.210 135 L C 2.742 179.395 176.870 -0.362 0.000 1.092 135 L CA 1.154 55.795 54.840 -0.331 0.000 0.759 135 L CB -0.565 41.292 42.059 -0.336 0.000 0.903 135 L HN 0.216 nan 8.230 nan 0.000 0.435 136 R N 0.284 120.489 120.500 -0.493 0.000 2.066 136 R HA -0.124 4.682 4.340 0.778 0.000 0.232 136 R C 2.296 178.430 176.300 -0.277 0.000 1.131 136 R CA 1.475 57.347 56.100 -0.381 0.000 0.955 136 R CB -0.459 29.547 30.300 -0.490 0.000 0.851 136 R HN 0.356 nan 8.270 nan 0.000 0.432 137 G N 0.786 109.399 108.800 -0.312 0.000 2.408 137 G HA2 -0.208 4.219 3.960 0.778 0.000 0.217 137 G HA3 -0.208 4.219 3.960 0.778 0.000 0.217 137 G C 1.453 176.147 174.900 -0.343 0.000 1.150 137 G CA 0.405 45.239 45.100 -0.444 0.000 0.776 137 G HN 0.224 nan 8.290 nan 0.000 0.542 138 L N 0.166 121.199 121.223 -0.317 0.000 2.083 138 L HA -0.052 4.754 4.340 0.778 0.000 0.209 138 L C 2.834 179.477 176.870 -0.378 0.000 1.083 138 L CA 1.466 56.058 54.840 -0.414 0.000 0.752 138 L CB -0.296 41.486 42.059 -0.462 0.000 0.899 138 L HN 0.289 nan 8.230 nan 0.000 0.433 139 K N -0.215 120.054 120.400 -0.217 0.000 2.032 139 K HA -0.292 4.494 4.320 0.778 0.000 0.209 139 K C 2.264 178.839 176.600 -0.042 0.000 1.048 139 K CA 1.938 58.178 56.287 -0.079 0.000 0.927 139 K CB -0.391 32.090 32.500 -0.032 0.000 0.712 139 K HN 0.159 nan 8.250 nan 0.000 0.441 140 Y N 1.328 121.487 120.300 -0.235 0.000 2.097 140 Y HA -0.232 4.783 4.550 0.775 0.000 0.282 140 Y C 1.918 177.744 175.900 -0.123 0.000 1.152 140 Y CA 2.064 60.039 58.100 -0.209 0.000 1.136 140 Y CB -0.207 37.942 38.460 -0.519 0.000 0.975 140 Y HN 0.036 nan 8.280 nan 0.000 0.498 141 I N -0.444 120.078 120.570 -0.078 0.000 2.163 141 I HA -0.393 4.244 4.170 0.778 0.000 0.243 141 I C 2.294 178.411 176.117 -0.000 0.000 1.085 141 I CA 1.976 63.235 61.300 -0.069 0.000 1.347 141 I CB -0.641 37.337 38.000 -0.037 0.000 1.044 141 I HN 0.372 nan 8.210 nan 0.000 0.408 142 H N -0.199 118.835 119.070 -0.061 0.000 2.421 142 H HA -0.128 4.892 4.556 0.773 0.000 0.298 142 H C 2.480 177.775 175.328 -0.055 0.000 1.087 142 H CA 1.198 57.224 56.048 -0.036 0.000 1.330 142 H CB 0.062 29.819 29.762 -0.008 0.000 1.388 142 H HN 0.394 nan 8.280 nan 0.000 0.526 143 S N 0.534 116.254 115.700 0.033 0.000 2.474 143 S HA -0.020 4.916 4.470 0.778 0.000 0.235 143 S C 2.008 176.581 174.600 -0.046 0.000 0.997 143 S CA 0.573 58.763 58.200 -0.018 0.000 0.949 143 S CB 0.068 63.239 63.200 -0.049 0.000 0.766 143 S HN 0.404 nan 8.310 nan 0.000 0.517 144 A N 1.049 123.821 122.820 -0.081 0.000 2.275 144 A HA 0.264 5.050 4.320 0.778 0.000 0.212 144 A C 0.408 177.996 177.584 0.007 0.000 1.201 144 A CA 0.235 52.244 52.037 -0.046 0.000 0.843 144 A CB -0.361 18.571 19.000 -0.114 0.000 0.873 144 A HN 0.379 nan 8.150 nan 0.000 0.492 145 D N -0.721 119.684 120.400 0.009 0.000 2.723 145 D HA -0.150 4.957 4.640 0.778 0.000 0.236 145 D C -0.341 175.973 176.300 0.024 0.000 1.138 145 D CA 1.059 55.063 54.000 0.006 0.000 0.676 145 D CB -1.427 39.369 40.800 -0.006 0.000 1.069 145 D HN 0.562 nan 8.370 nan 0.000 0.430 146 I N 0.428 121.021 120.570 0.039 0.000 2.493 146 I HA 0.414 5.050 4.170 0.778 0.000 0.298 146 I C 0.739 176.926 176.117 0.116 0.000 0.998 146 I CA -0.888 60.438 61.300 0.044 0.000 1.137 146 I CB 1.738 39.722 38.000 -0.027 0.000 1.310 146 I HN -0.154 nan 8.210 nan 0.000 0.445 147 I N 4.732 125.360 120.570 0.097 0.000 2.378 147 I HA 0.197 4.834 4.170 0.778 0.000 0.291 147 I C 1.093 177.309 176.117 0.165 0.000 0.992 147 I CA -0.565 60.834 61.300 0.166 0.000 1.154 147 I CB 1.645 39.729 38.000 0.140 0.000 1.315 147 I HN 0.686 nan 8.210 nan 0.000 0.448 148 H N 7.120 126.265 119.070 0.125 0.000 2.299 148 H HA -0.042 4.981 4.556 0.778 0.000 0.302 148 H C 1.041 176.399 175.328 0.051 0.000 1.078 148 H CA 2.164 58.247 56.048 0.058 0.000 1.323 148 H CB 0.450 30.233 29.762 0.036 0.000 1.381 148 H HN 0.647 nan 8.280 nan 0.000 0.498 149 R N -1.124 119.551 120.500 0.292 0.000 3.749 149 R HA -0.131 4.675 4.340 0.778 0.000 0.476 149 R C -0.484 175.935 176.300 0.199 0.000 0.814 149 R CA 1.369 57.567 56.100 0.164 0.000 1.494 149 R CB -1.354 28.984 30.300 0.063 0.000 2.164 149 R HN 0.368 nan 8.270 nan 0.000 0.473 150 D N 0.663 121.319 120.400 0.427 0.000 2.740 150 D HA 0.216 5.322 4.640 0.778 0.000 0.301 150 D C -0.073 176.338 176.300 0.185 0.000 1.408 150 D CA -0.118 54.058 54.000 0.294 0.000 0.808 150 D CB 0.289 41.236 40.800 0.245 0.000 1.128 150 D HN 0.137 nan 8.370 nan 0.000 0.465 151 L N 1.727 122.945 121.223 -0.008 0.000 2.410 151 L HA 0.217 5.023 4.340 0.778 0.000 0.273 151 L C 0.611 177.375 176.870 -0.176 0.000 1.152 151 L CA 0.601 55.288 54.840 -0.256 0.000 0.855 151 L CB 0.325 42.230 42.059 -0.257 0.000 1.129 151 L HN 0.027 nan 8.230 nan 0.000 0.463 152 K N 2.019 122.238 120.400 -0.300 0.000 2.660 152 K HA 0.343 5.129 4.320 0.778 0.000 0.285 152 K C -2.832 173.530 176.600 -0.397 0.000 0.997 152 K CA -1.409 54.507 56.287 -0.619 0.000 0.861 152 K CB 1.104 33.280 32.500 -0.541 0.000 1.469 152 K HN -0.077 nan 8.250 nan 0.000 0.395 153 P HA -0.253 nan 4.420 nan 0.000 0.216 153 P C 1.181 178.444 177.300 -0.062 0.000 1.150 153 P CA 2.016 65.016 63.100 -0.167 0.000 0.843 153 P CB 0.065 31.712 31.700 -0.088 0.000 0.787 154 S N -2.181 113.498 115.700 -0.036 0.000 2.515 154 S HA -0.029 4.908 4.470 0.778 0.000 0.231 154 S C 1.454 176.183 174.600 0.216 0.000 0.987 154 S CA 0.682 58.920 58.200 0.064 0.000 0.936 154 S CB -0.961 62.255 63.200 0.027 0.000 0.766 154 S HN 0.061 nan 8.310 nan 0.000 0.528 155 N N 1.152 119.911 118.700 0.099 0.000 2.276 155 N HA 0.343 5.550 4.740 0.778 0.000 0.212 155 N C -0.846 174.649 175.510 -0.025 0.000 1.127 155 N CA 0.129 53.227 53.050 0.080 0.000 0.834 155 N CB 0.305 38.820 38.487 0.047 0.000 1.014 155 N HN 0.481 nan 8.380 nan 0.000 0.491 156 L N 0.789 122.006 121.223 -0.010 0.000 2.345 156 L HA 0.567 5.373 4.340 0.778 0.000 0.274 156 L C -0.184 176.685 176.870 -0.002 0.000 0.999 156 L CA -0.839 53.970 54.840 -0.052 0.000 0.849 156 L CB 1.671 43.678 42.059 -0.087 0.000 1.220 156 L HN -0.128 nan 8.230 nan 0.000 0.422 157 A N 3.995 126.808 122.820 -0.011 0.000 2.328 157 A HA 0.770 5.557 4.320 0.778 0.000 0.284 157 A C -0.400 177.175 177.584 -0.015 0.000 1.160 157 A CA -0.349 51.703 52.037 0.025 0.000 0.818 157 A CB 0.986 20.000 19.000 0.023 0.000 1.087 157 A HN 0.426 nan 8.150 nan 0.000 0.504 158 V N 3.734 123.648 119.914 -0.000 0.000 2.686 158 V HA 0.319 4.905 4.120 0.778 0.000 0.306 158 V C -0.407 175.685 176.094 -0.003 0.000 1.065 158 V CA -0.963 61.321 62.300 -0.026 0.000 0.894 158 V CB 1.906 33.708 31.823 -0.036 0.000 1.004 158 V HN 1.113 nan 8.190 nan 0.000 0.424 159 N N 2.439 121.134 118.700 -0.010 0.000 2.448 159 N HA 0.260 5.467 4.740 0.778 0.000 0.274 159 N C 0.620 176.140 175.510 0.018 0.000 1.239 159 N CA -0.626 52.430 53.050 0.009 0.000 0.982 159 N CB 0.660 39.150 38.487 0.004 0.000 1.199 159 N HN 0.598 nan 8.380 nan 0.000 0.576 160 E N -1.352 118.866 120.200 0.029 0.000 2.204 160 E HA -0.190 4.626 4.350 0.778 0.000 0.195 160 E C 0.010 176.637 176.600 0.045 0.000 0.990 160 E CA 1.004 57.428 56.400 0.039 0.000 0.821 160 E CB -0.089 29.636 29.700 0.041 0.000 0.750 160 E HN 0.637 nan 8.360 nan 0.000 0.477 161 D N -1.110 119.315 120.400 0.041 0.000 2.363 161 D HA -0.042 5.065 4.640 0.778 0.000 0.226 161 D C 0.102 176.455 176.300 0.088 0.000 1.020 161 D CA 0.234 54.267 54.000 0.056 0.000 0.892 161 D CB 0.018 40.847 40.800 0.048 0.000 0.900 161 D HN 0.151 nan 8.370 nan 0.000 0.531 162 C N -0.340 118.988 119.300 0.047 0.000 4.593 162 C HA -0.192 4.734 4.460 0.778 0.000 0.263 162 C C 0.400 175.377 174.990 -0.021 0.000 1.378 162 C CA -0.277 58.751 59.018 0.017 0.000 1.666 162 C CB -2.541 25.226 27.740 0.044 0.000 1.603 162 C HN 0.437 nan 8.230 nan 0.000 0.704 163 E N -0.042 120.158 120.200 0.001 0.000 2.360 163 E HA 0.469 5.285 4.350 0.778 0.000 0.269 163 E C -0.081 176.431 176.600 -0.146 0.000 1.022 163 E CA 0.169 56.518 56.400 -0.086 0.000 0.887 163 E CB 0.698 30.381 29.700 -0.028 0.000 0.990 163 E HN 0.568 nan 8.360 nan 0.000 0.426 164 L N 2.806 123.897 121.223 -0.220 0.000 2.362 164 L HA 0.516 5.322 4.340 0.778 0.000 0.271 164 L C -1.255 175.524 176.870 -0.152 0.000 1.002 164 L CA -0.596 54.131 54.840 -0.188 0.000 0.818 164 L CB 1.133 43.040 42.059 -0.253 0.000 1.298 164 L HN 0.395 nan 8.230 nan 0.000 0.420 165 K N 5.217 125.549 120.400 -0.113 0.000 2.427 165 K HA 0.516 5.302 4.320 0.778 0.000 0.252 165 K C -1.283 175.256 176.600 -0.101 0.000 0.931 165 K CA -0.664 55.565 56.287 -0.096 0.000 0.793 165 K CB 2.576 35.035 32.500 -0.068 0.000 1.211 165 K HN 0.507 nan 8.250 nan 0.000 0.426 166 I N 4.894 125.403 120.570 -0.103 0.000 2.474 166 I HA 0.256 4.892 4.170 0.778 0.000 0.287 166 I C 0.160 176.238 176.117 -0.066 0.000 1.048 166 I CA -0.321 60.921 61.300 -0.097 0.000 1.383 166 I CB 0.390 38.331 38.000 -0.098 0.000 1.412 166 I HN 0.480 nan 8.210 nan 0.000 0.531 167 L N 3.030 124.213 121.223 -0.067 0.000 2.332 167 L HA 0.814 5.621 4.340 0.778 0.000 0.242 167 L C -1.512 175.363 176.870 0.008 0.000 1.127 167 L CA -0.862 53.912 54.840 -0.111 0.000 0.948 167 L CB 1.856 43.720 42.059 -0.324 0.000 1.553 167 L HN 0.267 nan 8.230 nan 0.000 0.419 168 D N -1.017 119.297 120.400 -0.143 0.000 2.602 168 D HA 0.368 5.474 4.640 0.778 0.000 0.245 168 D C -0.380 175.843 176.300 -0.129 0.000 1.325 168 D CA -0.348 53.613 54.000 -0.064 0.000 0.952 168 D CB 1.495 42.211 40.800 -0.140 0.000 1.317 168 D HN 0.496 nan 8.370 nan 0.000 0.577 169 F N 2.107 122.080 119.950 0.037 0.000 2.558 169 F HA 0.232 5.229 4.527 0.784 0.000 0.298 169 F C 1.961 177.785 175.800 0.040 0.000 1.119 169 F CA 1.041 59.055 58.000 0.024 0.000 1.451 169 F CB -0.281 38.726 39.000 0.012 0.000 1.091 169 F HN 0.613 nan 8.300 nan 0.000 0.563 184 A N 2.846 124.913 122.820 -1.255 0.000 2.366 184 A HA 0.600 5.387 4.320 0.778 0.000 0.272 184 A C 1.318 178.646 177.584 -0.427 0.000 1.135 184 A CA 0.534 52.030 52.037 -0.901 0.000 0.804 184 A CB 0.909 19.167 19.000 -1.236 0.000 1.064 184 A HN 0.914 nan 8.150 nan 0.000 0.499 185 T N 1.429 115.904 114.554 -0.132 0.000 2.699 185 T HA -0.237 4.580 4.350 0.778 0.000 0.268 185 T C 2.104 176.877 174.700 0.122 0.000 1.036 185 T CA 2.170 64.316 62.100 0.075 0.000 1.147 185 T CB -0.297 68.599 68.868 0.047 0.000 0.862 185 T HN 0.842 nan 8.240 nan 0.000 0.446 186 R N -0.175 120.325 120.500 0.000 0.000 2.159 186 R HA -0.141 4.665 4.340 0.778 0.000 0.237 186 R C 1.815 178.226 176.300 0.185 0.000 1.131 186 R CA 1.520 57.649 56.100 0.049 0.000 0.982 186 R CB -0.610 29.723 30.300 0.055 0.000 0.868 186 R HN 0.401 nan 8.270 nan 0.000 0.453 187 W N 0.385 121.685 121.300 0.001 0.000 2.421 187 W HA -0.066 5.061 4.660 0.778 0.000 0.270 187 W C 0.781 177.113 176.519 -0.313 0.000 1.233 187 W CA 0.392 57.617 57.345 -0.200 0.000 1.226 187 W CB -0.584 28.614 29.460 -0.437 0.000 1.121 187 W HN 0.189 nan 8.180 nan 0.000 0.579 188 Y N -0.919 119.620 120.300 0.398 0.000 2.467 188 Y HA 0.264 5.281 4.550 0.779 0.000 0.250 188 Y C 1.273 177.402 175.900 0.382 0.000 1.155 188 Y CA -0.407 57.908 58.100 0.359 0.000 1.249 188 Y CB -0.085 38.514 38.460 0.232 0.000 1.146 188 Y HN -0.453 nan 8.280 nan 0.000 0.524 189 R N 1.442 122.149 120.500 0.345 0.000 2.357 189 R HA 0.520 5.327 4.340 0.778 0.000 0.296 189 R C 0.246 176.537 176.300 -0.015 0.000 1.052 189 R CA -0.300 55.892 56.100 0.154 0.000 0.988 189 R CB 1.028 31.321 30.300 -0.012 0.000 1.025 189 R HN 0.181 nan 8.270 nan 0.000 0.469 190 A N 5.071 127.763 122.820 -0.214 0.000 2.483 190 A HA 0.142 4.928 4.320 0.778 0.000 0.238 190 A C -1.216 175.970 177.584 -0.664 0.000 1.070 190 A CA -0.959 50.604 52.037 -0.789 0.000 0.770 190 A CB -0.014 18.743 19.000 -0.405 0.000 1.008 190 A HN 0.495 nan 8.150 nan 0.000 0.497 191 P HA -0.200 nan 4.420 nan 0.000 0.218 191 P C 1.063 178.184 177.300 -0.297 0.000 1.149 191 P CA 1.559 64.341 63.100 -0.530 0.000 0.817 191 P CB 0.023 31.375 31.700 -0.579 0.000 0.785 192 E N 0.652 120.713 120.200 -0.231 0.000 2.204 192 E HA -0.139 4.678 4.350 0.778 0.000 0.195 192 E C 2.093 178.715 176.600 0.036 0.000 0.990 192 E CA 0.981 57.379 56.400 -0.003 0.000 0.821 192 E CB -1.164 28.677 29.700 0.235 0.000 0.750 192 E HN 0.315 nan 8.360 nan 0.000 0.477 193 I N 0.555 121.057 120.570 -0.112 0.000 2.353 193 I HA -0.198 4.439 4.170 0.778 0.000 0.248 193 I C 2.601 178.629 176.117 -0.147 0.000 1.119 193 I CA 0.705 61.910 61.300 -0.158 0.000 1.417 193 I CB -0.300 37.523 38.000 -0.295 0.000 1.078 193 I HN 0.009 nan 8.210 nan 0.000 0.421 194 M N 0.048 119.522 119.600 -0.210 0.000 2.106 194 M HA -0.219 4.727 4.480 0.778 0.000 0.259 194 M C 2.307 178.566 176.300 -0.068 0.000 1.068 194 M CA 1.775 56.953 55.300 -0.204 0.000 1.100 194 M CB -1.188 31.288 32.600 -0.207 0.000 1.351 194 M HN 0.232 nan 8.290 nan 0.000 0.404 195 L N 0.657 121.847 121.223 -0.055 0.000 2.551 195 L HA 0.031 4.837 4.340 0.778 0.000 0.228 195 L C 0.925 177.822 176.870 0.044 0.000 1.153 195 L CA 0.780 55.611 54.840 -0.016 0.000 0.851 195 L CB -0.749 41.296 42.059 -0.023 0.000 0.959 195 L HN 0.537 nan 8.230 nan 0.000 0.451 196 N N -1.098 117.641 118.700 0.066 0.000 2.754 196 N HA -0.275 4.931 4.740 0.778 0.000 0.248 196 N C -0.546 175.076 175.510 0.188 0.000 1.093 196 N CA 0.094 53.202 53.050 0.098 0.000 0.699 196 N CB -0.863 37.664 38.487 0.067 0.000 1.016 196 N HN 0.358 nan 8.380 nan 0.000 0.552 197 W N 1.772 123.084 121.300 0.020 0.000 2.381 197 W HA 0.170 5.299 4.660 0.782 0.000 0.321 197 W C 1.369 177.928 176.519 0.067 0.000 1.407 197 W CA -0.120 57.252 57.345 0.045 0.000 1.274 197 W CB 0.068 29.567 29.460 0.065 0.000 1.310 197 W HN 0.228 nan 8.180 nan 0.000 0.551 198 M N 4.102 123.599 119.600 -0.172 0.000 2.374 198 M HA -0.148 4.798 4.480 0.778 0.000 0.264 198 M C 0.682 176.379 176.300 -1.005 0.000 1.067 198 M CA 1.376 56.366 55.300 -0.517 0.000 1.103 198 M CB -0.109 32.120 32.600 -0.618 0.000 1.402 198 M HN 0.373 nan 8.290 nan 0.000 0.444 199 H N -0.452 117.887 119.070 -1.218 0.000 2.472 199 H HA 0.124 5.145 4.556 0.776 0.000 0.287 199 H C -0.713 173.614 175.328 -1.669 0.000 1.112 199 H CA -0.465 54.783 56.048 -1.332 0.000 1.021 199 H CB -0.910 28.255 29.762 -0.995 0.000 1.635 199 H HN 0.356 nan 8.280 nan 0.000 0.559 200 Y N 1.298 120.970 120.300 -1.046 0.000 2.546 200 Y HA 0.086 5.101 4.550 0.776 0.000 0.351 200 Y C 0.468 176.177 175.900 -0.317 0.000 1.266 200 Y CA -1.074 56.701 58.100 -0.541 0.000 1.487 200 Y CB 0.330 38.696 38.460 -0.157 0.000 1.365 200 Y HN 0.148 nan 8.280 nan 0.000 0.642 201 N N -0.609 118.117 118.700 0.045 0.000 2.906 201 N HA 0.253 5.459 4.740 0.778 0.000 0.327 201 N C 0.070 175.622 175.510 0.071 0.000 1.344 201 N CA -0.916 52.126 53.050 -0.014 0.000 0.823 201 N CB 0.664 39.149 38.487 -0.003 0.000 1.351 201 N HN 0.715 nan 8.380 nan 0.000 0.604 202 Q N -1.074 118.680 119.800 -0.078 0.000 2.364 202 Q HA -0.116 4.690 4.340 0.778 0.000 0.209 202 Q C 0.899 176.857 176.000 -0.070 0.000 0.977 202 Q CA 1.711 57.362 55.803 -0.254 0.000 0.885 202 Q CB -0.543 27.753 28.738 -0.736 0.000 0.941 202 Q HN 0.873 nan 8.270 nan 0.000 0.464 203 T N -1.979 112.613 114.554 0.064 0.000 3.163 203 T HA -0.008 4.808 4.350 0.778 0.000 0.260 203 T C 1.857 176.701 174.700 0.241 0.000 1.156 203 T CA 0.667 62.872 62.100 0.175 0.000 1.072 203 T CB -0.454 68.525 68.868 0.186 0.000 0.937 203 T HN 0.249 nan 8.240 nan 0.000 0.528 204 V N -0.192 119.847 119.914 0.209 0.000 2.469 204 V HA -0.143 4.443 4.120 0.778 0.000 0.251 204 V C 2.076 178.325 176.094 0.259 0.000 1.064 204 V CA 1.935 64.353 62.300 0.195 0.000 1.066 204 V CB -0.749 31.108 31.823 0.057 0.000 0.667 204 V HN 0.263 nan 8.190 nan 0.000 0.461 205 D N 0.491 121.047 120.400 0.260 0.000 2.149 205 D HA -0.022 5.084 4.640 0.778 0.000 0.201 205 D C 2.242 178.682 176.300 0.234 0.000 0.972 205 D CA 1.323 55.478 54.000 0.258 0.000 0.835 205 D CB -0.110 40.899 40.800 0.349 0.000 0.966 205 D HN 0.412 nan 8.370 nan 0.000 0.476 206 I N 0.564 121.294 120.570 0.267 0.000 2.208 206 I HA -0.242 4.394 4.170 0.778 0.000 0.245 206 I C 2.404 178.656 176.117 0.224 0.000 1.097 206 I CA 0.811 62.238 61.300 0.212 0.000 1.363 206 I CB -1.070 37.057 38.000 0.212 0.000 1.051 206 I HN 0.291 nan 8.210 nan 0.000 0.413 207 W N 2.232 123.612 121.300 0.134 0.000 2.317 207 W HA -0.278 4.847 4.660 0.775 0.000 0.318 207 W C 2.629 179.252 176.519 0.173 0.000 1.227 207 W CA 2.191 59.627 57.345 0.152 0.000 1.269 207 W CB -0.339 29.203 29.460 0.138 0.000 1.155 207 W HN 0.129 nan 8.180 nan 0.000 0.484 208 S N 0.719 116.634 115.700 0.359 0.000 2.370 208 S HA -0.208 4.729 4.470 0.778 0.000 0.226 208 S C 1.806 176.487 174.600 0.135 0.000 1.033 208 S CA 1.827 60.199 58.200 0.286 0.000 1.011 208 S CB -0.893 62.451 63.200 0.239 0.000 0.852 208 S HN 0.151 nan 8.310 nan 0.000 0.457 209 V N 1.778 121.733 119.914 0.068 0.000 2.407 209 V HA -0.133 4.454 4.120 0.778 0.000 0.248 209 V C 2.638 178.722 176.094 -0.017 0.000 1.055 209 V CA 1.840 64.147 62.300 0.012 0.000 1.049 209 V CB -1.558 30.266 31.823 0.001 0.000 0.662 209 V HN 0.594 nan 8.190 nan 0.000 0.455 210 G N -1.078 107.679 108.800 -0.070 0.000 2.440 210 G HA2 -0.274 4.152 3.960 0.778 0.000 0.218 210 G HA3 -0.274 4.152 3.960 0.778 0.000 0.218 210 G C 1.735 176.531 174.900 -0.174 0.000 1.154 210 G CA 1.368 46.370 45.100 -0.163 0.000 0.767 210 G HN 0.538 nan 8.290 nan 0.000 0.552 211 C N 0.247 119.463 119.300 -0.139 0.000 2.429 211 C HA 0.065 4.992 4.460 0.778 0.000 0.277 211 C C 2.847 177.897 174.990 0.100 0.000 1.262 211 C CA 0.461 59.460 59.018 -0.032 0.000 1.733 211 C CB -0.971 26.863 27.740 0.156 0.000 2.010 211 C HN 0.474 nan 8.230 nan 0.000 0.483 212 I N 0.592 121.256 120.570 0.156 0.000 2.226 212 I HA -0.280 4.356 4.170 0.778 0.000 0.245 212 I C 2.652 178.795 176.117 0.044 0.000 1.100 212 I CA 1.778 63.152 61.300 0.123 0.000 1.374 212 I CB -0.442 37.570 38.000 0.021 0.000 1.057 212 I HN 0.393 nan 8.210 nan 0.000 0.413 213 M N 0.772 120.367 119.600 -0.009 0.000 2.117 213 M HA -0.191 4.756 4.480 0.778 0.000 0.262 213 M C 2.435 178.680 176.300 -0.091 0.000 1.065 213 M CA 2.108 57.388 55.300 -0.034 0.000 1.114 213 M CB -0.138 32.427 32.600 -0.058 0.000 1.361 213 M HN 0.230 nan 8.290 nan 0.000 0.408 214 A N 0.428 123.154 122.820 -0.157 0.000 1.873 214 A HA -0.287 4.500 4.320 0.778 0.000 0.218 214 A C 1.975 179.544 177.584 -0.025 0.000 1.193 214 A CA 2.286 54.220 52.037 -0.172 0.000 0.629 214 A CB -1.185 17.724 19.000 -0.153 0.000 0.826 214 A HN 0.735 nan 8.150 nan 0.000 0.447 215 E N -0.289 119.912 120.200 0.002 0.000 2.130 215 E HA -0.195 4.621 4.350 0.778 0.000 0.196 215 E C 1.917 178.546 176.600 0.048 0.000 0.998 215 E CA 1.310 57.733 56.400 0.039 0.000 0.806 215 E CB -0.237 29.529 29.700 0.110 0.000 0.738 215 E HN 0.661 nan 8.360 nan 0.000 0.459 216 L N 0.225 121.476 121.223 0.046 0.000 2.093 216 L HA -0.170 4.637 4.340 0.778 0.000 0.208 216 L C 2.504 179.408 176.870 0.057 0.000 1.085 216 L CA 0.689 55.564 54.840 0.058 0.000 0.755 216 L CB -0.341 41.759 42.059 0.069 0.000 0.904 216 L HN 0.243 nan 8.230 nan 0.000 0.435 217 L N -0.463 120.782 121.223 0.037 0.000 2.072 217 L HA -0.146 4.661 4.340 0.778 0.000 0.205 217 L C 2.685 179.589 176.870 0.055 0.000 1.079 217 L CA 1.889 56.754 54.840 0.040 0.000 0.752 217 L CB -0.623 41.430 42.059 -0.009 0.000 0.906 217 L HN 0.431 nan 8.230 nan 0.000 0.436 218 T N -4.545 110.044 114.554 0.059 0.000 3.037 218 T HA 0.188 5.004 4.350 0.778 0.000 0.251 218 T C 1.506 176.219 174.700 0.021 0.000 1.079 218 T CA 0.480 62.609 62.100 0.049 0.000 1.067 218 T CB 0.517 69.417 68.868 0.054 0.000 0.948 218 T HN 0.411 nan 8.240 nan 0.000 0.496 219 G N 1.796 110.612 108.800 0.027 0.000 2.168 219 G HA2 -0.259 4.168 3.960 0.778 0.000 0.257 219 G HA3 -0.259 4.168 3.960 0.778 0.000 0.257 219 G C 0.032 174.934 174.900 0.003 0.000 0.997 219 G CA 0.205 45.318 45.100 0.022 0.000 0.708 219 G HN 0.737 nan 8.290 nan 0.000 0.520 220 R N -0.415 120.074 120.500 -0.018 0.000 2.686 220 R HA 0.489 5.296 4.340 0.778 0.000 0.283 220 R C -0.278 175.966 176.300 -0.093 0.000 0.978 220 R CA -0.671 55.391 56.100 -0.064 0.000 0.897 220 R CB 1.216 31.457 30.300 -0.097 0.000 1.192 220 R HN 0.121 nan 8.270 nan 0.000 0.457 221 T N 3.234 117.700 114.554 -0.146 0.000 2.871 221 T HA -0.043 4.774 4.350 0.778 0.000 0.296 221 T C 1.400 175.907 174.700 -0.320 0.000 0.998 221 T CA -0.047 61.911 62.100 -0.235 0.000 1.162 221 T CB 0.405 68.985 68.868 -0.480 0.000 0.947 221 T HN 0.340 nan 8.240 nan 0.000 0.536 222 L N 3.510 124.518 121.223 -0.357 0.000 2.017 222 L HA 0.185 4.991 4.340 0.778 0.000 0.208 222 L C 0.442 176.886 176.870 -0.710 0.000 1.073 222 L CA 1.730 56.206 54.840 -0.606 0.000 0.745 222 L CB -0.224 41.349 42.059 -0.810 0.000 0.894 222 L HN 0.711 nan 8.230 nan 0.000 0.432 223 F N 0.845 120.665 119.950 -0.216 0.000 2.660 223 F HA 0.354 5.347 4.527 0.777 0.000 0.352 223 F C -2.034 173.532 175.800 -0.390 0.000 1.257 223 F CA -1.609 56.277 58.000 -0.189 0.000 1.200 223 F CB 0.715 39.707 39.000 -0.013 0.000 1.473 223 F HN 0.002 nan 8.300 nan 0.000 0.561 224 P HA 0.112 nan 4.420 nan 0.000 0.225 224 P C 0.513 177.571 177.300 -0.404 0.000 1.813 224 P CA 0.231 62.654 63.100 -1.129 0.000 1.013 224 P CB 0.280 31.390 31.700 -0.982 0.000 1.961 225 G N 1.221 110.021 108.800 0.001 0.000 2.441 225 G HA2 0.200 4.627 3.960 0.778 0.000 0.243 225 G HA3 0.200 4.627 3.960 0.778 0.000 0.243 225 G C 1.215 176.320 174.900 0.342 0.000 1.281 225 G CA -0.129 45.089 45.100 0.197 0.000 0.854 225 G HN 0.326 nan 8.290 nan 0.000 0.560 226 T N -1.387 113.298 114.554 0.218 0.000 3.043 226 T HA 0.124 4.941 4.350 0.778 0.000 0.263 226 T C 0.556 175.360 174.700 0.175 0.000 1.094 226 T CA 1.177 63.401 62.100 0.206 0.000 1.127 226 T CB -0.196 68.749 68.868 0.127 0.000 0.905 226 T HN 0.706 nan 8.240 nan 0.000 0.490 227 D N -1.730 118.774 120.400 0.172 0.000 2.838 227 D HA 0.230 5.337 4.640 0.778 0.000 0.334 227 D C 0.493 176.941 176.300 0.246 0.000 1.315 227 D CA -0.910 53.187 54.000 0.161 0.000 0.917 227 D CB 0.052 40.892 40.800 0.067 0.000 1.435 227 D HN 0.065 nan 8.370 nan 0.000 0.517 228 H N -0.856 118.227 119.070 0.021 0.000 2.389 228 H HA 0.005 5.028 4.556 0.777 0.000 0.299 228 H C 1.405 176.726 175.328 -0.011 0.000 1.081 228 H CA 0.660 56.709 56.048 0.001 0.000 1.345 228 H CB 0.215 29.962 29.762 -0.024 0.000 1.393 228 H HN 0.230 nan 8.280 nan 0.000 0.520 229 I N 0.881 121.519 120.570 0.114 0.000 2.202 229 I HA -0.214 4.422 4.170 0.778 0.000 0.242 229 I C 2.142 178.306 176.117 0.079 0.000 1.091 229 I CA 1.251 62.588 61.300 0.062 0.000 1.368 229 I CB -0.952 37.073 38.000 0.041 0.000 1.058 229 I HN 0.238 nan 8.210 nan 0.000 0.410 230 D N 0.517 120.968 120.400 0.086 0.000 2.144 230 D HA -0.252 4.854 4.640 0.778 0.000 0.199 230 D C 2.171 178.514 176.300 0.071 0.000 0.984 230 D CA 1.275 55.323 54.000 0.080 0.000 0.834 230 D CB 0.118 40.971 40.800 0.089 0.000 0.955 230 D HN 0.165 nan 8.370 nan 0.000 0.465 231 Q N -0.225 119.626 119.800 0.085 0.000 2.030 231 Q HA -0.110 4.696 4.340 0.778 0.000 0.204 231 Q C 2.046 178.023 176.000 -0.038 0.000 0.986 231 Q CA 1.202 57.038 55.803 0.055 0.000 0.843 231 Q CB -0.703 28.072 28.738 0.062 0.000 0.904 231 Q HN 0.386 nan 8.270 nan 0.000 0.420 232 L N 0.853 122.055 121.223 -0.036 0.000 2.042 232 L HA -0.172 4.635 4.340 0.778 0.000 0.210 232 L C 2.228 179.073 176.870 -0.042 0.000 1.076 232 L CA 2.309 57.108 54.840 -0.068 0.000 0.749 232 L CB -0.763 41.283 42.059 -0.021 0.000 0.893 232 L HN 0.322 nan 8.230 nan 0.000 0.432 233 K N -0.597 119.812 120.400 0.015 0.000 2.044 233 K HA -0.209 4.577 4.320 0.778 0.000 0.210 233 K C 2.080 178.684 176.600 0.006 0.000 1.049 233 K CA 2.131 58.434 56.287 0.026 0.000 0.927 233 K CB -0.343 32.186 32.500 0.049 0.000 0.713 233 K HN 0.439 nan 8.250 nan 0.000 0.443 234 L N 0.757 121.984 121.223 0.007 0.000 2.093 234 L HA -0.161 4.645 4.340 0.778 0.000 0.208 234 L C 2.494 179.350 176.870 -0.023 0.000 1.085 234 L CA 0.993 55.868 54.840 0.059 0.000 0.755 234 L CB -0.369 41.775 42.059 0.142 0.000 0.904 234 L HN 0.251 nan 8.230 nan 0.000 0.435 235 I N -0.142 120.222 120.570 -0.342 0.000 2.142 235 I HA -0.325 4.312 4.170 0.778 0.000 0.240 235 I C 2.394 178.430 176.117 -0.135 0.000 1.078 235 I CA 1.472 62.393 61.300 -0.632 0.000 1.343 235 I CB -0.260 37.401 38.000 -0.565 0.000 1.046 235 I HN 0.209 nan 8.210 nan 0.000 0.405 236 L N 0.120 121.305 121.223 -0.064 0.000 2.201 236 L HA -0.175 4.632 4.340 0.778 0.000 0.212 236 L C 2.705 179.606 176.870 0.052 0.000 1.105 236 L CA 0.938 55.784 54.840 0.011 0.000 0.775 236 L CB -0.633 41.424 42.059 -0.003 0.000 0.913 236 L HN 0.262 nan 8.230 nan 0.000 0.440 237 R N 0.480 121.012 120.500 0.052 0.000 2.091 237 R HA -0.219 4.587 4.340 0.778 0.000 0.238 237 R C 2.291 178.650 176.300 0.097 0.000 1.136 237 R CA 1.575 57.714 56.100 0.065 0.000 0.959 237 R CB -0.131 30.204 30.300 0.059 0.000 0.856 237 R HN 0.224 nan 8.270 nan 0.000 0.437 238 L N 0.248 121.571 121.223 0.168 0.000 2.068 238 L HA -0.057 4.750 4.340 0.778 0.000 0.204 238 L C 1.967 178.995 176.870 0.263 0.000 1.076 238 L CA 1.464 56.415 54.840 0.185 0.000 0.753 238 L CB -0.000 42.232 42.059 0.290 0.000 0.910 238 L HN 0.155 nan 8.230 nan 0.000 0.439 239 V N -2.242 117.849 119.914 0.296 0.000 3.647 239 V HA 0.571 5.158 4.120 0.778 0.000 0.279 239 V C 0.882 177.098 176.094 0.203 0.000 1.314 239 V CA 0.084 62.587 62.300 0.339 0.000 1.125 239 V CB -1.245 30.828 31.823 0.418 0.000 0.907 239 V HN 0.625 nan 8.190 nan 0.000 0.434 240 G N 1.105 109.989 108.800 0.141 0.000 2.712 240 G HA2 -0.054 4.372 3.960 0.778 0.000 0.686 240 G HA3 -0.054 4.372 3.960 0.778 0.000 0.686 240 G C -0.221 174.710 174.900 0.053 0.000 1.321 240 G CA -0.280 44.871 45.100 0.085 0.000 0.813 240 G HN 1.352 nan 8.290 nan 0.000 0.599 241 T N 0.179 114.748 114.554 0.025 0.000 2.856 241 T HA 0.558 5.375 4.350 0.778 0.000 0.306 241 T C -1.988 172.712 174.700 0.000 0.000 1.062 241 T CA -0.656 61.445 62.100 0.002 0.000 1.083 241 T CB 1.045 69.904 68.868 -0.016 0.000 0.984 241 T HN 0.528 nan 8.240 nan 0.000 0.542 242 P HA 0.245 nan 4.420 nan 0.000 0.264 242 P C 0.650 177.940 177.300 -0.017 0.000 1.183 242 P CA 0.123 63.210 63.100 -0.022 0.000 0.763 242 P CB 0.060 31.733 31.700 -0.044 0.000 0.807 243 G N 1.808 110.601 108.800 -0.011 0.000 2.616 243 G HA2 0.314 4.740 3.960 0.778 0.000 0.268 243 G HA3 0.314 4.740 3.960 0.778 0.000 0.268 243 G C 1.175 176.063 174.900 -0.019 0.000 1.213 243 G CA 0.016 45.110 45.100 -0.010 0.000 0.926 243 G HN 0.490 nan 8.290 nan 0.000 0.523 244 A N -0.734 122.077 122.820 -0.015 0.000 1.940 244 A HA -0.114 4.673 4.320 0.778 0.000 0.219 244 A C 2.085 179.656 177.584 -0.023 0.000 1.176 244 A CA 2.197 54.223 52.037 -0.018 0.000 0.631 244 A CB -0.544 18.449 19.000 -0.013 0.000 0.814 244 A HN 0.808 nan 8.150 nan 0.000 0.446 245 E N -0.746 119.443 120.200 -0.019 0.000 2.072 245 E HA -0.181 4.636 4.350 0.778 0.000 0.191 245 E C 1.870 178.448 176.600 -0.036 0.000 0.985 245 E CA 1.295 57.682 56.400 -0.020 0.000 0.801 245 E CB -0.182 29.512 29.700 -0.011 0.000 0.750 245 E HN 0.447 nan 8.360 nan 0.000 0.452 246 L N 0.840 122.037 121.223 -0.044 0.000 2.109 246 L HA -0.047 4.760 4.340 0.778 0.000 0.207 246 L C 2.091 178.904 176.870 -0.095 0.000 1.086 246 L CA 1.343 56.137 54.840 -0.075 0.000 0.760 246 L CB -0.403 41.613 42.059 -0.071 0.000 0.910 246 L HN 0.233 nan 8.230 nan 0.000 0.437 247 L N -0.516 120.666 121.223 -0.069 0.000 2.127 247 L HA -0.254 4.552 4.340 0.778 0.000 0.211 247 L C 2.412 179.242 176.870 -0.066 0.000 1.089 247 L CA 1.424 56.224 54.840 -0.067 0.000 0.757 247 L CB -0.480 41.553 42.059 -0.045 0.000 0.899 247 L HN 0.271 nan 8.230 nan 0.000 0.434 248 K N -0.059 120.308 120.400 -0.055 0.000 2.362 248 K HA -0.140 4.647 4.320 0.778 0.000 0.200 248 K C 1.676 178.242 176.600 -0.057 0.000 1.046 248 K CA 0.868 57.129 56.287 -0.044 0.000 0.952 248 K CB 0.034 32.516 32.500 -0.030 0.000 0.753 248 K HN 0.283 nan 8.250 nan 0.000 0.466 249 K N 0.497 120.843 120.400 -0.091 0.000 2.404 249 K HA 0.145 4.932 4.320 0.778 0.000 0.194 249 K C 0.101 176.597 176.600 -0.174 0.000 1.023 249 K CA 0.145 56.360 56.287 -0.120 0.000 1.094 249 K CB 0.384 32.783 32.500 -0.168 0.000 0.841 249 K HN 0.074 nan 8.250 nan 0.000 0.523 250 I N 2.005 122.481 120.570 -0.158 0.000 2.301 250 I HA -0.031 4.606 4.170 0.778 0.000 0.292 250 I C 1.369 177.443 176.117 -0.071 0.000 1.046 250 I CA -0.216 60.983 61.300 -0.168 0.000 1.282 250 I CB 1.467 39.379 38.000 -0.146 0.000 1.409 250 I HN 0.101 nan 8.210 nan 0.000 0.484 251 S N 2.815 118.497 115.700 -0.029 0.000 2.414 251 S HA -0.082 4.854 4.470 0.778 0.000 0.227 251 S C 1.179 175.796 174.600 0.028 0.000 1.022 251 S CA -0.002 58.213 58.200 0.026 0.000 0.958 251 S CB -0.025 63.226 63.200 0.085 0.000 0.797 251 S HN 0.613 nan 8.310 nan 0.000 0.493 252 S N 1.615 117.331 115.700 0.027 0.000 2.481 252 S HA 0.131 5.067 4.470 0.778 0.000 0.282 252 S C 1.161 175.772 174.600 0.019 0.000 1.243 252 S CA -0.510 57.708 58.200 0.030 0.000 1.078 252 S CB 0.283 63.504 63.200 0.035 0.000 0.916 252 S HN 0.348 nan 8.310 nan 0.000 0.495 253 E N 3.394 123.608 120.200 0.022 0.000 2.058 253 E HA -0.132 4.685 4.350 0.778 0.000 0.194 253 E C 2.288 178.906 176.600 0.029 0.000 0.997 253 E CA 1.764 58.176 56.400 0.021 0.000 0.801 253 E CB -0.537 29.175 29.700 0.019 0.000 0.746 253 E HN 0.891 nan 8.360 nan 0.000 0.450 254 S N 0.605 116.323 115.700 0.031 0.000 2.383 254 S HA -0.034 4.902 4.470 0.778 0.000 0.227 254 S C 2.228 176.867 174.600 0.064 0.000 1.026 254 S CA 1.170 59.395 58.200 0.042 0.000 0.981 254 S CB -0.106 63.111 63.200 0.027 0.000 0.818 254 S HN 0.242 nan 8.310 nan 0.000 0.472 255 A N 2.314 125.161 122.820 0.045 0.000 1.873 255 A HA 0.033 4.820 4.320 0.778 0.000 0.215 255 A C 2.420 180.056 177.584 0.087 0.000 1.186 255 A CA 1.226 53.299 52.037 0.060 0.000 0.616 255 A CB -0.672 18.338 19.000 0.017 0.000 0.823 255 A HN 0.540 nan 8.150 nan 0.000 0.442 256 R N -0.463 120.061 120.500 0.040 0.000 2.083 256 R HA -0.148 4.658 4.340 0.778 0.000 0.237 256 R C 1.992 178.312 176.300 0.034 0.000 1.137 256 R CA 1.558 57.671 56.100 0.023 0.000 0.951 256 R CB -0.399 29.902 30.300 0.002 0.000 0.851 256 R HN 0.509 nan 8.270 nan 0.000 0.434 257 N N 0.148 118.877 118.700 0.047 0.000 2.061 257 N HA -0.227 4.979 4.740 0.778 0.000 0.193 257 N C 1.523 177.067 175.510 0.057 0.000 1.030 257 N CA 1.345 54.422 53.050 0.044 0.000 0.856 257 N CB -0.522 37.995 38.487 0.049 0.000 1.023 257 N HN 0.279 nan 8.380 nan 0.000 0.424 258 Y N 1.339 121.631 120.300 -0.014 0.000 2.114 258 Y HA -0.145 4.872 4.550 0.778 0.000 0.284 258 Y C 2.146 178.035 175.900 -0.018 0.000 1.143 258 Y CA 1.336 59.428 58.100 -0.013 0.000 1.135 258 Y CB -0.326 38.127 38.460 -0.012 0.000 0.980 258 Y HN -0.074 nan 8.280 nan 0.000 0.499 259 I N 0.868 121.465 120.570 0.044 0.000 2.163 259 I HA -0.334 4.303 4.170 0.778 0.000 0.243 259 I C 2.256 178.306 176.117 -0.111 0.000 1.085 259 I CA 1.657 62.931 61.300 -0.043 0.000 1.347 259 I CB -1.569 36.448 38.000 0.028 0.000 1.044 259 I HN 0.447 nan 8.210 nan 0.000 0.408 260 Q N -0.203 119.556 119.800 -0.069 0.000 2.364 260 Q HA -0.064 4.742 4.340 0.778 0.000 0.207 260 Q C 1.981 177.927 176.000 -0.088 0.000 0.970 260 Q CA 1.123 56.886 55.803 -0.065 0.000 0.888 260 Q CB -0.044 28.671 28.738 -0.037 0.000 0.951 260 Q HN 0.402 nan 8.270 nan 0.000 0.469 261 S N 0.231 115.853 115.700 -0.131 0.000 2.593 261 S HA 0.130 5.067 4.470 0.778 0.000 0.217 261 S C 0.576 175.069 174.600 -0.180 0.000 0.966 261 S CA -0.057 58.062 58.200 -0.136 0.000 0.914 261 S CB 0.186 63.313 63.200 -0.122 0.000 0.776 261 S HN 0.226 nan 8.310 nan 0.000 0.523 262 L N 2.256 123.342 121.223 -0.228 0.000 2.439 262 L HA 0.159 4.965 4.340 0.778 0.000 0.269 262 L C 0.493 177.294 176.870 -0.116 0.000 1.179 262 L CA -0.283 54.432 54.840 -0.208 0.000 0.828 262 L CB 0.124 42.050 42.059 -0.223 0.000 1.106 262 L HN -0.013 nan 8.230 nan 0.000 0.467 263 T N 2.325 116.826 114.554 -0.089 0.000 2.831 263 T HA 0.032 4.848 4.350 0.778 0.000 0.291 263 T C 0.129 174.801 174.700 -0.047 0.000 0.981 263 T CA -0.163 61.904 62.100 -0.056 0.000 1.174 263 T CB 0.323 69.166 68.868 -0.041 0.000 0.929 263 T HN 0.532 nan 8.240 nan 0.000 0.532 264 Q N 4.243 124.020 119.800 -0.037 0.000 2.352 264 Q HA 0.455 5.261 4.340 0.778 0.000 0.260 264 Q C -0.710 175.282 176.000 -0.013 0.000 0.976 264 Q CA 0.160 55.947 55.803 -0.027 0.000 0.881 264 Q CB 0.612 29.337 28.738 -0.023 0.000 1.235 264 Q HN 0.625 nan 8.270 nan 0.000 0.419 265 M N 4.455 124.054 119.600 -0.003 0.000 2.393 265 M HA 0.507 5.453 4.480 0.778 0.000 0.299 265 M C -2.387 173.927 176.300 0.025 0.000 1.103 265 M CA -2.283 53.024 55.300 0.011 0.000 0.910 265 M CB 2.625 35.234 32.600 0.015 0.000 1.659 265 M HN 0.678 nan 8.290 nan 0.000 0.445 266 P HA 0.154 nan 4.420 nan 0.000 0.276 266 P C -1.327 176.016 177.300 0.071 0.000 1.244 266 P CA -0.492 62.634 63.100 0.043 0.000 0.801 266 P CB 0.770 32.493 31.700 0.037 0.000 1.006 267 K N 2.617 123.070 120.400 0.089 0.000 2.451 267 K HA 0.113 4.900 4.320 0.778 0.000 0.280 267 K C 0.356 177.050 176.600 0.158 0.000 1.020 267 K CA -0.020 56.354 56.287 0.145 0.000 1.008 267 K CB 0.030 32.611 32.500 0.135 0.000 0.917 267 K HN 0.437 nan 8.250 nan 0.000 0.478 268 M N 2.839 122.565 119.600 0.209 0.000 2.226 268 M HA -0.019 4.927 4.480 0.778 0.000 0.324 268 M C 0.569 177.033 176.300 0.275 0.000 1.112 268 M CA -0.195 55.211 55.300 0.176 0.000 1.176 268 M CB 0.301 32.958 32.600 0.095 0.000 1.430 268 M HN 0.556 nan 8.290 nan 0.000 0.462 269 N N 1.150 119.963 118.700 0.187 0.000 2.401 269 N HA 0.076 5.283 4.740 0.778 0.000 0.255 269 N C -0.018 175.668 175.510 0.293 0.000 1.110 269 N CA 0.113 53.288 53.050 0.208 0.000 0.949 269 N CB 0.245 38.797 38.487 0.109 0.000 1.110 269 N HN 0.416 nan 8.380 nan 0.000 0.490 270 F N 2.551 122.549 119.950 0.081 0.000 2.216 270 F HA -0.032 4.961 4.527 0.777 0.000 0.300 270 F C 2.263 178.165 175.800 0.169 0.000 1.085 270 F CA 0.939 59.038 58.000 0.166 0.000 1.326 270 F CB -0.929 38.211 39.000 0.233 0.000 1.027 270 F HN 0.684 nan 8.300 nan 0.000 0.497 271 A N 0.252 123.247 122.820 0.291 0.000 1.948 271 A HA -0.266 4.521 4.320 0.778 0.000 0.220 271 A C 2.030 179.677 177.584 0.105 0.000 1.177 271 A CA 2.269 54.410 52.037 0.174 0.000 0.636 271 A CB -1.084 17.984 19.000 0.113 0.000 0.815 271 A HN 0.522 nan 8.150 nan 0.000 0.449 272 N N -0.504 118.235 118.700 0.066 0.000 2.207 272 N HA -0.039 5.167 4.740 0.778 0.000 0.182 272 N C 1.503 176.960 175.510 -0.087 0.000 1.020 272 N CA 1.111 54.160 53.050 -0.002 0.000 0.858 272 N CB -0.155 38.330 38.487 -0.003 0.000 0.991 272 N HN 0.250 nan 8.380 nan 0.000 0.427 273 V N 0.475 120.281 119.914 -0.180 0.000 2.343 273 V HA -0.169 4.417 4.120 0.778 0.000 0.247 273 V C 0.247 175.976 176.094 -0.609 0.000 1.051 273 V CA 1.398 63.405 62.300 -0.488 0.000 1.036 273 V CB -0.466 30.858 31.823 -0.831 0.000 0.654 273 V HN 0.212 nan 8.190 nan 0.000 0.451 274 F N 0.009 119.905 119.950 -0.091 0.000 2.344 274 F HA 0.459 5.453 4.527 0.778 0.000 0.344 274 F C 0.203 175.980 175.800 -0.038 0.000 1.140 274 F CA -0.679 57.274 58.000 -0.078 0.000 1.256 274 F CB 0.194 39.147 39.000 -0.079 0.000 1.573 274 F HN -0.048 nan 8.300 nan 0.000 0.547 275 I N 2.383 122.974 120.570 0.034 0.000 2.664 275 I HA 0.192 4.828 4.170 0.778 0.000 0.284 275 I C 1.252 177.396 176.117 0.045 0.000 1.154 275 I CA 1.021 62.336 61.300 0.024 0.000 1.402 275 I CB 0.002 37.989 38.000 -0.022 0.000 1.395 275 I HN 0.821 nan 8.210 nan 0.000 0.545 276 G N 4.531 113.360 108.800 0.049 0.000 2.159 276 G HA2 -0.258 4.169 3.960 0.778 0.000 0.256 276 G HA3 -0.258 4.169 3.960 0.778 0.000 0.256 276 G C 0.396 175.328 174.900 0.053 0.000 0.977 276 G CA 0.109 45.235 45.100 0.044 0.000 0.652 276 G HN 1.078 nan 8.290 nan 0.000 0.531 277 A N -0.182 122.680 122.820 0.070 0.000 2.366 277 A HA 0.575 5.361 4.320 0.778 0.000 0.249 277 A C 0.811 178.422 177.584 0.045 0.000 1.084 277 A CA 0.364 52.435 52.037 0.057 0.000 0.794 277 A CB 0.218 19.245 19.000 0.045 0.000 1.034 277 A HN 0.886 nan 8.150 nan 0.000 0.491 278 N N 1.000 119.731 118.700 0.052 0.000 2.301 278 N HA 0.001 5.207 4.740 0.778 0.000 0.267 278 N C -1.820 173.703 175.510 0.022 0.000 1.304 278 N CA -1.169 51.922 53.050 0.069 0.000 0.851 278 N CB 0.647 39.234 38.487 0.167 0.000 1.070 278 N HN 0.174 nan 8.380 nan 0.000 0.483 279 P HA -0.110 nan 4.420 nan 0.000 0.219 279 P C 1.410 178.714 177.300 0.006 0.000 1.146 279 P CA 1.002 64.117 63.100 0.024 0.000 0.808 279 P CB 0.276 31.997 31.700 0.035 0.000 0.779 280 L N -1.534 119.708 121.223 0.033 0.000 2.156 280 L HA -0.077 4.730 4.340 0.778 0.000 0.208 280 L C 2.384 179.129 176.870 -0.208 0.000 1.095 280 L CA 1.170 56.055 54.840 0.074 0.000 0.770 280 L CB -0.889 41.308 42.059 0.230 0.000 0.914 280 L HN -0.033 nan 8.230 nan 0.000 0.439 281 A N -0.287 122.232 122.820 -0.502 0.000 1.898 281 A HA -0.123 4.664 4.320 0.778 0.000 0.216 281 A C 2.295 179.566 177.584 -0.520 0.000 1.181 281 A CA 1.412 52.867 52.037 -0.971 0.000 0.620 281 A CB -0.671 17.855 19.000 -0.791 0.000 0.819 281 A HN 0.173 nan 8.150 nan 0.000 0.442 282 V N 0.611 120.364 119.914 -0.267 0.000 2.287 282 V HA -0.298 4.288 4.120 0.778 0.000 0.248 282 V C 2.348 178.383 176.094 -0.098 0.000 1.053 282 V CA 2.584 64.814 62.300 -0.117 0.000 1.027 282 V CB -0.876 30.969 31.823 0.037 0.000 0.646 282 V HN 0.734 nan 8.190 nan 0.000 0.447 283 D N -0.354 119.995 120.400 -0.085 0.000 2.117 283 D HA -0.185 4.922 4.640 0.778 0.000 0.197 283 D C 1.958 178.192 176.300 -0.109 0.000 0.987 283 D CA 1.230 55.215 54.000 -0.025 0.000 0.829 283 D CB -0.125 40.746 40.800 0.118 0.000 0.961 283 D HN 0.277 nan 8.370 nan 0.000 0.460 284 L N 0.179 121.200 121.223 -0.337 0.000 2.046 284 L HA -0.034 4.772 4.340 0.778 0.000 0.208 284 L C 2.122 178.813 176.870 -0.298 0.000 1.077 284 L CA 1.413 55.931 54.840 -0.536 0.000 0.747 284 L CB -0.564 40.972 42.059 -0.871 0.000 0.896 284 L HN 0.193 nan 8.230 nan 0.000 0.432 285 L N -0.588 120.465 121.223 -0.283 0.000 2.043 285 L HA -0.261 4.545 4.340 0.778 0.000 0.212 285 L C 2.572 179.404 176.870 -0.064 0.000 1.075 285 L CA 1.674 56.420 54.840 -0.157 0.000 0.752 285 L CB -0.668 41.264 42.059 -0.212 0.000 0.891 285 L HN 0.379 nan 8.230 nan 0.000 0.432 286 E N 0.089 120.152 120.200 -0.229 0.000 2.085 286 E HA -0.263 4.554 4.350 0.778 0.000 0.194 286 E C 2.143 178.588 176.600 -0.258 0.000 0.994 286 E CA 1.305 57.373 56.400 -0.553 0.000 0.801 286 E CB -0.062 29.328 29.700 -0.518 0.000 0.743 286 E HN 0.486 nan 8.360 nan 0.000 0.453 287 K N -0.113 120.204 120.400 -0.138 0.000 2.228 287 K HA 0.021 4.807 4.320 0.778 0.000 0.202 287 K C 2.028 178.628 176.600 0.000 0.000 1.051 287 K CA 0.751 57.009 56.287 -0.047 0.000 0.960 287 K CB 0.086 32.583 32.500 -0.004 0.000 0.743 287 K HN 0.107 nan 8.250 nan 0.000 0.458 288 M N 0.020 119.608 119.600 -0.021 0.000 2.334 288 M HA -0.000 4.946 4.480 0.778 0.000 0.266 288 M C 1.204 177.541 176.300 0.060 0.000 1.082 288 M CA 1.110 56.424 55.300 0.023 0.000 1.141 288 M CB 0.336 32.918 32.600 -0.030 0.000 1.380 288 M HN 0.030 nan 8.290 nan 0.000 0.440 289 L N 0.488 121.727 121.223 0.026 0.000 2.872 289 L HA 0.220 5.027 4.340 0.778 0.000 0.245 289 L C -0.119 176.948 176.870 0.328 0.000 1.211 289 L CA -0.654 54.199 54.840 0.022 0.000 1.013 289 L CB 0.229 42.283 42.059 -0.009 0.000 1.326 289 L HN -0.065 nan 8.230 nan 0.000 0.525 290 V N 0.989 121.046 119.914 0.238 0.000 2.694 290 V HA -0.157 4.430 4.120 0.778 0.000 0.306 290 V C 1.414 177.713 176.094 0.342 0.000 1.054 290 V CA 0.040 62.471 62.300 0.218 0.000 1.161 290 V CB 1.286 33.183 31.823 0.124 0.000 0.916 290 V HN 0.292 nan 8.190 nan 0.000 0.490 291 L N 3.078 124.456 121.223 0.259 0.000 1.994 291 L HA 0.002 4.808 4.340 0.778 0.000 0.208 291 L C 1.337 178.255 176.870 0.081 0.000 1.071 291 L CA 1.668 56.615 54.840 0.178 0.000 0.745 291 L CB -0.501 41.619 42.059 0.102 0.000 0.892 291 L HN 0.855 nan 8.230 nan 0.000 0.431 292 D N -0.802 119.639 120.400 0.067 0.000 2.346 292 D HA -0.018 5.088 4.640 0.778 0.000 0.260 292 D C 1.471 177.823 176.300 0.088 0.000 1.252 292 D CA 0.795 54.815 54.000 0.033 0.000 0.895 292 D CB 1.208 42.019 40.800 0.019 0.000 1.097 292 D HN 0.429 nan 8.370 nan 0.000 0.489 293 S N 2.979 118.740 115.700 0.103 0.000 2.419 293 S HA -0.213 4.724 4.470 0.778 0.000 0.235 293 S C 1.181 175.877 174.600 0.159 0.000 1.019 293 S CA 0.877 59.179 58.200 0.171 0.000 0.982 293 S CB 0.002 63.349 63.200 0.245 0.000 0.789 293 S HN 0.463 nan 8.310 nan 0.000 0.490 294 D N 1.493 121.971 120.400 0.131 0.000 2.309 294 D HA 0.011 5.117 4.640 0.778 0.000 0.212 294 D C 1.484 177.838 176.300 0.089 0.000 0.968 294 D CA 0.832 54.898 54.000 0.109 0.000 0.882 294 D CB -0.026 40.827 40.800 0.088 0.000 0.918 294 D HN 0.443 nan 8.370 nan 0.000 0.503 295 K N 0.268 120.721 120.400 0.089 0.000 2.358 295 K HA 0.155 4.942 4.320 0.778 0.000 0.200 295 K C 0.625 177.280 176.600 0.091 0.000 1.030 295 K CA -0.153 56.180 56.287 0.077 0.000 1.097 295 K CB 1.006 33.544 32.500 0.063 0.000 0.862 295 K HN 0.104 nan 8.250 nan 0.000 0.534 296 R N 0.943 121.515 120.500 0.120 0.000 2.594 296 R HA 0.222 5.029 4.340 0.778 0.000 0.272 296 R C 0.517 176.885 176.300 0.114 0.000 1.074 296 R CA -0.357 55.824 56.100 0.135 0.000 1.105 296 R CB 0.667 31.082 30.300 0.192 0.000 1.008 296 R HN 0.045 nan 8.270 nan 0.000 0.472 297 I N 1.791 122.423 120.570 0.103 0.000 2.752 297 I HA -0.070 4.566 4.170 0.778 0.000 0.287 297 I C 0.813 176.999 176.117 0.115 0.000 1.188 297 I CA 0.425 61.785 61.300 0.100 0.000 1.427 297 I CB 0.826 38.881 38.000 0.093 0.000 1.365 297 I HN 0.738 nan 8.210 nan 0.000 0.585 298 T N 3.690 118.310 114.554 0.111 0.000 2.816 298 T HA 0.421 5.237 4.350 0.778 0.000 0.282 298 T C 1.077 175.849 174.700 0.120 0.000 0.993 298 T CA -0.165 62.010 62.100 0.124 0.000 0.994 298 T CB 1.524 70.458 68.868 0.110 0.000 1.025 298 T HN 0.706 nan 8.240 nan 0.000 0.529 299 A N 0.901 123.802 122.820 0.135 0.000 1.902 299 A HA 0.183 4.970 4.320 0.778 0.000 0.217 299 A C 2.641 180.249 177.584 0.041 0.000 1.181 299 A CA 1.841 53.913 52.037 0.058 0.000 0.623 299 A CB -1.567 17.431 19.000 -0.003 0.000 0.818 299 A HN 1.236 nan 8.150 nan 0.000 0.443 300 A N -0.842 122.018 122.820 0.067 0.000 1.898 300 A HA -0.183 4.604 4.320 0.778 0.000 0.216 300 A C 2.118 179.747 177.584 0.075 0.000 1.181 300 A CA 1.625 53.703 52.037 0.068 0.000 0.620 300 A CB -0.542 18.506 19.000 0.080 0.000 0.819 300 A HN 0.645 nan 8.150 nan 0.000 0.442 301 Q N -0.635 119.217 119.800 0.086 0.000 2.084 301 Q HA -0.081 4.725 4.340 0.778 0.000 0.202 301 Q C 2.384 178.455 176.000 0.119 0.000 0.978 301 Q CA 1.362 57.221 55.803 0.094 0.000 0.844 301 Q CB -0.381 28.415 28.738 0.097 0.000 0.898 301 Q HN 0.683 nan 8.270 nan 0.000 0.426 302 A N 0.784 123.684 122.820 0.133 0.000 1.972 302 A HA -0.144 4.643 4.320 0.778 0.000 0.219 302 A C 2.016 179.776 177.584 0.294 0.000 1.169 302 A CA 0.977 53.144 52.037 0.215 0.000 0.635 302 A CB -0.620 18.488 19.000 0.181 0.000 0.810 302 A HN 0.304 nan 8.150 nan 0.000 0.446 303 L N -1.027 120.263 121.223 0.112 0.000 2.191 303 L HA -0.180 4.626 4.340 0.778 0.000 0.212 303 L C 2.686 179.478 176.870 -0.130 0.000 1.103 303 L CA 0.968 55.842 54.840 0.057 0.000 0.769 303 L CB -0.335 41.742 42.059 0.030 0.000 0.908 303 L HN 0.439 nan 8.230 nan 0.000 0.438 304 A N -2.327 120.385 122.820 -0.181 0.000 2.251 304 A HA -0.040 4.747 4.320 0.778 0.000 0.209 304 A C 0.946 178.542 177.584 0.019 0.000 1.187 304 A CA -0.138 51.710 52.037 -0.316 0.000 0.823 304 A CB -0.559 18.373 19.000 -0.114 0.000 0.846 304 A HN 0.313 nan 8.150 nan 0.000 0.486 305 H N 0.075 119.204 119.070 0.100 0.000 2.815 305 H HA 0.306 5.328 4.556 0.777 0.000 0.350 305 H C 1.420 176.801 175.328 0.089 0.000 1.080 305 H CA 0.460 56.569 56.048 0.103 0.000 1.433 305 H CB 1.203 31.039 29.762 0.124 0.000 1.432 305 H HN 0.152 nan 8.280 nan 0.000 0.592 306 A N 5.067 127.770 122.820 -0.196 0.000 2.084 306 A HA -0.262 4.524 4.320 0.778 0.000 0.221 306 A C 1.963 179.614 177.584 0.112 0.000 1.161 306 A CA 1.338 53.351 52.037 -0.040 0.000 0.653 306 A CB -0.924 17.992 19.000 -0.140 0.000 0.802 306 A HN 0.852 nan 8.150 nan 0.000 0.457 307 Y N -0.476 119.898 120.300 0.123 0.000 2.256 307 Y HA -0.174 4.842 4.550 0.777 0.000 0.288 307 Y C 0.996 176.731 175.900 -0.276 0.000 1.155 307 Y CA 1.309 59.300 58.100 -0.183 0.000 1.203 307 Y CB -0.357 37.806 38.460 -0.494 0.000 0.980 307 Y HN 0.346 nan 8.280 nan 0.000 0.530 308 F N -1.170 118.909 119.950 0.214 0.000 2.730 308 F HA 0.356 5.351 4.527 0.781 0.000 0.295 308 F C 1.874 177.721 175.800 0.077 0.000 1.143 308 F CA 0.044 58.134 58.000 0.151 0.000 1.367 308 F CB -0.340 38.855 39.000 0.325 0.000 0.970 308 F HN 0.037 nan 8.300 nan 0.000 0.514 309 A N 0.829 123.722 122.820 0.122 0.000 1.940 309 A HA -0.265 4.522 4.320 0.778 0.000 0.219 309 A C 2.303 179.856 177.584 -0.051 0.000 1.176 309 A CA 1.971 54.047 52.037 0.065 0.000 0.631 309 A CB -0.586 18.421 19.000 0.012 0.000 0.814 309 A HN 0.613 nan 8.150 nan 0.000 0.446 310 Q N -2.571 117.099 119.800 -0.217 0.000 2.436 310 Q HA -0.064 4.742 4.340 0.778 0.000 0.209 310 Q C 1.273 176.886 176.000 -0.646 0.000 0.965 310 Q CA 1.450 56.971 55.803 -0.471 0.000 0.910 310 Q CB -0.350 28.011 28.738 -0.628 0.000 0.980 310 Q HN 0.795 nan 8.270 nan 0.000 0.491 311 Y N -0.849 119.352 120.300 -0.164 0.000 2.581 311 Y HA 0.160 5.177 4.550 0.778 0.000 0.271 311 Y C 0.635 176.288 175.900 -0.412 0.000 1.100 311 Y CA -0.704 57.142 58.100 -0.423 0.000 1.281 311 Y CB 0.307 38.261 38.460 -0.844 0.000 1.237 311 Y HN 0.198 nan 8.280 nan 0.000 0.514 312 H N 1.897 120.894 119.070 -0.121 0.000 3.004 312 H HA 0.149 5.171 4.556 0.776 0.000 0.316 312 H C -1.034 174.355 175.328 0.103 0.000 1.014 312 H CA 0.063 56.177 56.048 0.110 0.000 1.454 312 H CB 0.307 30.206 29.762 0.228 0.000 1.472 312 H HN 0.067 nan 8.280 nan 0.000 0.571 313 D N 6.763 127.048 120.400 -0.191 0.000 2.386 313 D HA 0.164 5.270 4.640 0.778 0.000 0.247 313 D C -2.124 174.051 176.300 -0.208 0.000 1.336 313 D CA -2.094 51.756 54.000 -0.250 0.000 0.976 313 D CB 1.597 42.370 40.800 -0.045 0.000 1.257 313 D HN 0.352 nan 8.370 nan 0.000 0.570 314 P HA -0.062 nan 4.420 nan 0.000 0.223 314 P C 0.275 177.591 177.300 0.026 0.000 1.144 314 P CA 0.771 63.848 63.100 -0.037 0.000 0.783 314 P CB 0.546 32.248 31.700 0.002 0.000 0.771 315 D N -0.774 119.623 120.400 -0.005 0.000 2.339 315 D HA -0.005 5.102 4.640 0.778 0.000 0.217 315 D C 0.344 176.663 176.300 0.031 0.000 1.050 315 D CA 0.631 54.642 54.000 0.018 0.000 0.856 315 D CB 0.004 40.807 40.800 0.004 0.000 0.922 315 D HN 0.193 nan 8.370 nan 0.000 0.518 316 D N 0.485 120.913 120.400 0.046 0.000 2.908 316 D HA 0.073 5.179 4.640 0.778 0.000 0.361 316 D C -0.691 175.668 176.300 0.098 0.000 1.416 316 D CA -0.130 53.905 54.000 0.057 0.000 0.796 316 D CB 0.105 40.935 40.800 0.051 0.000 1.185 316 D HN -0.138 nan 8.370 nan 0.000 0.451 317 E N 1.462 121.733 120.200 0.119 0.000 3.374 317 E HA 0.236 5.052 4.350 0.778 0.000 0.223 317 E C -2.414 174.289 176.600 0.171 0.000 1.210 317 E CA -1.529 54.965 56.400 0.157 0.000 0.987 317 E CB 1.455 31.263 29.700 0.180 0.000 1.322 317 E HN 0.244 nan 8.360 nan 0.000 0.404 318 P HA 0.072 nan 4.420 nan 0.000 0.276 318 P C 0.081 177.559 177.300 0.297 0.000 1.252 318 P CA -0.405 62.821 63.100 0.211 0.000 0.802 318 P CB 1.075 32.889 31.700 0.190 0.000 1.035 319 V N -1.965 118.076 119.914 0.213 0.000 3.109 319 V HA 0.850 5.437 4.120 0.778 0.000 0.317 319 V C 0.061 176.213 176.094 0.097 0.000 1.074 319 V CA -1.176 61.203 62.300 0.132 0.000 1.033 319 V CB 0.606 32.463 31.823 0.056 0.000 1.111 319 V HN 0.723 nan 8.190 nan 0.000 0.458 320 A N 0.618 123.293 122.820 -0.242 0.000 2.293 320 A HA 0.582 5.368 4.320 0.778 0.000 0.302 320 A C -0.140 177.408 177.584 -0.060 0.000 1.119 320 A CA -0.609 51.188 52.037 -0.401 0.000 0.823 320 A CB 0.094 18.512 19.000 -0.970 0.000 1.097 320 A HN 0.953 nan 8.150 nan 0.000 0.491 321 D N 2.115 122.529 120.400 0.024 0.000 2.449 321 D HA 0.221 5.327 4.640 0.778 0.000 0.236 321 D C -2.011 174.436 176.300 0.246 0.000 1.149 321 D CA -0.340 53.728 54.000 0.114 0.000 0.878 321 D CB 0.167 41.020 40.800 0.089 0.000 1.198 321 D HN 0.312 nan 8.370 nan 0.000 0.446 322 P HA 0.007 nan 4.420 nan 0.000 0.269 322 P C -0.915 176.499 177.300 0.190 0.000 1.215 322 P CA -0.108 63.076 63.100 0.141 0.000 0.780 322 P CB 0.317 32.065 31.700 0.080 0.000 0.898 323 Y N 1.292 121.511 120.300 -0.134 0.000 2.331 323 Y HA 0.306 5.191 4.550 0.560 0.000 0.334 323 Y C -0.604 175.217 175.900 -0.132 0.000 0.960 323 Y CA -1.254 56.643 58.100 -0.338 0.000 1.130 323 Y CB 1.122 39.197 38.460 -0.642 0.000 1.164 323 Y HN 0.218 nan 8.280 nan 0.000 0.458 324 D N 5.215 125.305 120.400 -0.516 0.000 2.393 324 D HA 0.087 5.194 4.640 0.778 0.000 0.232 324 D C -0.026 175.983 176.300 -0.485 0.000 1.192 324 D CA -0.044 53.748 54.000 -0.346 0.000 0.882 324 D CB 0.707 41.414 40.800 -0.154 0.000 1.038 324 D HN 0.769 nan 8.370 nan 0.000 0.499 325 Q N 1.853 121.429 119.800 -0.373 0.000 2.201 325 Q HA 0.090 4.897 4.340 0.778 0.000 0.236 325 Q C 0.840 176.635 176.000 -0.341 0.000 0.857 325 Q CA -0.333 55.252 55.803 -0.364 0.000 1.025 325 Q CB 0.138 28.692 28.738 -0.307 0.000 1.124 325 Q HN 0.327 nan 8.270 nan 0.000 0.473 326 S N 0.910 116.527 115.700 -0.138 0.000 2.419 326 S HA -0.234 4.702 4.470 0.778 0.000 0.235 326 S C 1.659 176.244 174.600 -0.023 0.000 1.019 326 S CA 1.034 59.191 58.200 -0.073 0.000 0.982 326 S CB -0.952 62.242 63.200 -0.009 0.000 0.789 326 S HN 0.676 nan 8.310 nan 0.000 0.490 327 F N 2.185 122.195 119.950 0.101 0.000 2.307 327 F HA 0.118 5.095 4.527 0.751 0.000 0.301 327 F C 2.019 177.987 175.800 0.280 0.000 1.076 327 F CA 1.000 59.153 58.000 0.254 0.000 1.383 327 F CB -0.707 38.581 39.000 0.480 0.000 1.055 327 F HN 0.065 nan 8.300 nan 0.000 0.526 328 E N 1.094 120.847 120.200 -0.745 0.000 2.209 328 E HA -0.177 4.639 4.350 0.778 0.000 0.196 328 E C 2.323 178.859 176.600 -0.106 0.000 0.993 328 E CA 1.488 57.591 56.400 -0.495 0.000 0.819 328 E CB -0.449 28.921 29.700 -0.550 0.000 0.745 328 E HN 0.656 nan 8.360 nan 0.000 0.477 329 S N -0.049 115.616 115.700 -0.059 0.000 2.558 329 S HA 0.078 5.014 4.470 0.778 0.000 0.217 329 S C 0.955 175.599 174.600 0.074 0.000 0.975 329 S CA -0.199 58.000 58.200 -0.002 0.000 0.912 329 S CB 0.176 63.359 63.200 -0.028 0.000 0.776 329 S HN 0.010 nan 8.310 nan 0.000 0.526 330 R N 1.561 122.163 120.500 0.170 0.000 2.404 330 R HA 0.411 5.217 4.340 0.778 0.000 0.291 330 R C -1.287 175.175 176.300 0.269 0.000 1.025 330 R CA -0.441 55.763 56.100 0.173 0.000 0.991 330 R CB 0.505 30.877 30.300 0.119 0.000 1.053 330 R HN 0.260 nan 8.270 nan 0.000 0.479 331 D N 3.894 124.374 120.400 0.135 0.000 2.460 331 D HA 0.319 5.426 4.640 0.778 0.000 0.232 331 D C -0.242 176.073 176.300 0.026 0.000 1.079 331 D CA -0.141 53.952 54.000 0.154 0.000 0.864 331 D CB 1.149 42.003 40.800 0.091 0.000 1.048 331 D HN 0.213 nan 8.370 nan 0.000 0.523 332 L N 0.814 122.033 121.223 -0.007 0.000 2.283 332 L HA 0.545 5.351 4.340 0.778 0.000 0.259 332 L C 0.217 177.000 176.870 -0.145 0.000 1.027 332 L CA -1.163 53.479 54.840 -0.331 0.000 0.828 332 L CB 1.542 42.956 42.059 -1.075 0.000 1.380 332 L HN 0.004 nan 8.230 nan 0.000 0.425 333 L N 0.802 121.918 121.223 -0.178 0.000 2.456 333 L HA 0.271 5.077 4.340 0.778 0.000 0.257 333 L C 1.379 178.275 176.870 0.043 0.000 1.162 333 L CA -0.355 54.465 54.840 -0.034 0.000 0.808 333 L CB 0.893 42.917 42.059 -0.059 0.000 1.136 333 L HN 0.564 nan 8.230 nan 0.000 0.466 334 I N 0.430 121.076 120.570 0.126 0.000 2.151 334 I HA -0.307 4.330 4.170 0.778 0.000 0.243 334 I C 1.671 177.844 176.117 0.092 0.000 1.080 334 I CA 1.431 62.843 61.300 0.185 0.000 1.339 334 I CB -0.217 37.857 38.000 0.124 0.000 1.039 334 I HN 0.754 nan 8.210 nan 0.000 0.409 335 D N 0.506 120.904 120.400 -0.003 0.000 2.218 335 D HA -0.150 4.957 4.640 0.778 0.000 0.204 335 D C 2.066 178.315 176.300 -0.084 0.000 0.976 335 D CA 1.028 54.991 54.000 -0.061 0.000 0.853 335 D CB -0.074 40.684 40.800 -0.070 0.000 0.939 335 D HN 0.481 nan 8.370 nan 0.000 0.481 336 E N -0.502 119.622 120.200 -0.126 0.000 2.072 336 E HA -0.114 4.702 4.350 0.778 0.000 0.190 336 E C 2.092 178.554 176.600 -0.231 0.000 0.982 336 E CA 0.512 56.772 56.400 -0.233 0.000 0.803 336 E CB -0.115 29.364 29.700 -0.369 0.000 0.755 336 E HN 0.390 nan 8.360 nan 0.000 0.453 337 W N 1.832 123.073 121.300 -0.099 0.000 2.358 337 W HA -0.161 4.958 4.660 0.765 0.000 0.303 337 W C 2.487 178.985 176.519 -0.035 0.000 1.208 337 W CA 0.734 58.013 57.345 -0.110 0.000 1.274 337 W CB 0.005 29.471 29.460 0.009 0.000 1.138 337 W HN 0.007 nan 8.180 nan 0.000 0.515 338 K N 0.241 120.719 120.400 0.129 0.000 2.026 338 K HA -0.229 4.558 4.320 0.778 0.000 0.208 338 K C 2.298 178.925 176.600 0.046 0.000 1.048 338 K CA 1.821 57.998 56.287 -0.183 0.000 0.929 338 K CB -0.568 31.582 32.500 -0.584 0.000 0.713 338 K HN 0.014 nan 8.250 nan 0.000 0.439 339 S N 0.607 116.308 115.700 0.002 0.000 2.383 339 S HA -0.066 4.871 4.470 0.778 0.000 0.227 339 S C 1.980 176.632 174.600 0.087 0.000 1.026 339 S CA 0.864 59.086 58.200 0.036 0.000 0.981 339 S CB -0.199 62.981 63.200 -0.033 0.000 0.818 339 S HN 0.350 nan 8.310 nan 0.000 0.472 340 L N 0.725 121.961 121.223 0.022 0.000 2.046 340 L HA -0.095 4.712 4.340 0.778 0.000 0.208 340 L C 2.780 179.808 176.870 0.263 0.000 1.077 340 L CA 1.604 56.451 54.840 0.012 0.000 0.747 340 L CB -1.006 40.823 42.059 -0.383 0.000 0.896 340 L HN 0.330 nan 8.230 nan 0.000 0.432 341 T N -1.478 113.309 114.554 0.389 0.000 2.708 341 T HA -0.249 4.567 4.350 0.778 0.000 0.266 341 T C 1.716 176.628 174.700 0.352 0.000 1.037 341 T CA 1.366 63.793 62.100 0.545 0.000 1.146 341 T CB -0.398 68.925 68.868 0.757 0.000 0.865 341 T HN 0.247 nan 8.240 nan 0.000 0.435 342 Y N 2.377 122.715 120.300 0.063 0.000 2.165 342 Y HA -0.198 4.820 4.550 0.780 0.000 0.286 342 Y C 2.083 177.890 175.900 -0.155 0.000 1.155 342 Y CA 1.379 59.250 58.100 -0.382 0.000 1.164 342 Y CB -0.545 37.596 38.460 -0.532 0.000 0.978 342 Y HN 0.155 nan 8.280 nan 0.000 0.513 343 D N -0.054 120.349 120.400 0.005 0.000 2.133 343 D HA -0.181 4.925 4.640 0.778 0.000 0.195 343 D C 2.031 178.319 176.300 -0.021 0.000 0.997 343 D CA 1.639 55.624 54.000 -0.024 0.000 0.840 343 D CB -0.172 40.664 40.800 0.059 0.000 0.947 343 D HN 0.449 nan 8.370 nan 0.000 0.452 344 E N 0.252 120.491 120.200 0.065 0.000 2.152 344 E HA -0.067 4.750 4.350 0.778 0.000 0.192 344 E C 2.449 179.080 176.600 0.052 0.000 0.983 344 E CA 0.166 56.617 56.400 0.085 0.000 0.818 344 E CB -0.149 29.625 29.700 0.123 0.000 0.758 344 E HN 0.175 nan 8.360 nan 0.000 0.467 345 V N 1.998 121.896 119.914 -0.028 0.000 2.295 345 V HA -0.246 4.341 4.120 0.778 0.000 0.246 345 V C 2.373 178.430 176.094 -0.061 0.000 1.049 345 V CA 1.290 63.554 62.300 -0.060 0.000 1.024 345 V CB -0.405 31.332 31.823 -0.143 0.000 0.648 345 V HN 0.210 nan 8.190 nan 0.000 0.447 346 I N 1.299 121.734 120.570 -0.226 0.000 2.286 346 I HA -0.155 4.482 4.170 0.778 0.000 0.248 346 I C 2.486 178.582 176.117 -0.033 0.000 1.115 346 I CA 2.216 63.404 61.300 -0.186 0.000 1.392 346 I CB -1.404 36.402 38.000 -0.323 0.000 1.065 346 I HN 0.558 nan 8.210 nan 0.000 0.418 347 S N -0.031 115.672 115.700 0.004 0.000 2.593 347 S HA -0.016 4.921 4.470 0.778 0.000 0.217 347 S C 0.742 175.387 174.600 0.075 0.000 0.966 347 S CA -0.465 57.754 58.200 0.032 0.000 0.914 347 S CB -0.898 62.321 63.200 0.031 0.000 0.776 347 S HN 0.223 nan 8.310 nan 0.000 0.523 348 F N 3.104 123.046 119.950 -0.012 0.000 2.578 348 F HA 0.379 5.363 4.527 0.763 0.000 0.381 348 F C -0.379 175.429 175.800 0.014 0.000 1.069 348 F CA -0.401 57.605 58.000 0.010 0.000 1.231 348 F CB 0.588 39.601 39.000 0.022 0.000 1.086 348 F HN -0.070 nan 8.300 nan 0.000 0.564 349 V N 8.777 128.194 119.914 -0.828 0.000 2.357 349 V HA 0.315 4.902 4.120 0.778 0.000 0.284 349 V C -1.903 173.555 176.094 -1.059 0.000 1.018 349 V CA -1.711 60.180 62.300 -0.680 0.000 0.841 349 V CB 1.060 32.681 31.823 -0.337 0.000 0.991 349 V HN 0.674 nan 8.190 nan 0.000 0.437 350 P HA 0.240 nan 4.420 nan 0.000 0.269 350 P C -2.495 174.679 177.300 -0.210 0.000 1.215 350 P CA -1.016 61.860 63.100 -0.373 0.000 0.780 350 P CB -0.143 31.562 31.700 0.008 0.000 0.898 351 P HA 0.206 nan 4.420 nan 0.000 0.272 351 P C -2.106 175.179 177.300 -0.026 0.000 1.230 351 P CA -1.108 61.966 63.100 -0.043 0.000 0.788 351 P CB -1.002 30.709 31.700 0.020 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 352 P CB 0.000 31.691 31.700 -0.015 0.000 0.726