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 3pag_1_A DATA FIRST_RESID 31 DATA SEQUENCE MHISSQQHEK AIKSYFDEAQ TQGVIIIKEG KNLSTYGNAL ARANKEYVPA DATA SEQUENCE STFKMLNALI GLENHKATTN EIFKWDGKKR TYPMWEKDMT LGEAMALSAD DATA SEQUENCE PVYQELARRT GLELMQKEVK RVNFGNTNIG TQVDNFWLVG PLKITPVQEV DATA SEQUENCE NFADDLAHNR LPFKLETQEE VKKMLLIKEV NGSKIYAKSG WGMGVTPQVG DATA SEQUENCE WLTGWVEQAN GKKIPFSLNL EMKEGMSGSI RNEITYKSLE NLGII 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 31 M HA 0.000 nan 4.480 nan 0.000 0.227 31 M C 0.000 176.381 176.300 0.136 0.000 1.140 31 M CA 0.000 55.389 55.300 0.148 0.000 0.988 31 M CB 0.000 32.683 32.600 0.138 0.000 1.302 32 H N 0.874 119.969 119.070 0.042 0.000 2.544 32 H HA 0.454 5.010 4.556 -0.000 0.000 0.269 32 H C 0.175 175.499 175.328 -0.006 0.000 0.970 32 H CA 0.055 56.114 56.048 0.019 0.000 1.219 32 H CB -0.002 29.766 29.762 0.009 0.000 1.421 32 H HN 0.463 nan 8.280 nan 0.000 0.555 33 I N 3.167 123.418 120.570 -0.532 0.000 2.556 33 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 33 I C 0.496 176.438 176.117 -0.292 0.000 1.114 33 I CA -0.470 60.538 61.300 -0.487 0.000 1.418 33 I CB 0.893 38.479 38.000 -0.690 0.000 1.394 33 I HN 0.426 nan 8.210 nan 0.000 0.552 34 S N 3.376 118.947 115.700 -0.215 0.000 2.593 34 S HA 0.054 4.524 4.470 -0.000 0.000 0.269 34 S C 1.217 175.786 174.600 -0.052 0.000 1.334 34 S CA -0.245 57.903 58.200 -0.086 0.000 1.015 34 S CB 1.366 64.535 63.200 -0.052 0.000 0.912 34 S HN 0.766 nan 8.310 nan 0.000 0.541 35 S N 0.384 116.132 115.700 0.081 0.000 2.423 35 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 35 S C 1.785 176.463 174.600 0.128 0.000 1.014 35 S CA 0.913 59.226 58.200 0.189 0.000 0.965 35 S CB -0.735 62.574 63.200 0.181 0.000 0.785 35 S HN 0.827 nan 8.310 nan 0.000 0.495 36 Q N 1.130 120.960 119.800 0.050 0.000 2.061 36 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 36 Q C 2.467 178.469 176.000 0.004 0.000 0.984 36 Q CA 1.911 57.730 55.803 0.026 0.000 0.846 36 Q CB -0.306 28.434 28.738 0.003 0.000 0.902 36 Q HN 0.821 nan 8.270 nan 0.000 0.421 37 Q N -0.979 118.787 119.800 -0.056 0.000 2.084 37 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 37 Q C 2.021 177.968 176.000 -0.088 0.000 0.978 37 Q CA 1.367 57.106 55.803 -0.106 0.000 0.844 37 Q CB -0.051 28.576 28.738 -0.185 0.000 0.898 37 Q HN 0.564 nan 8.270 nan 0.000 0.426 38 H N 0.575 119.629 119.070 -0.025 0.000 2.319 38 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 38 H C 1.955 177.267 175.328 -0.027 0.000 1.092 38 H CA 1.827 57.846 56.048 -0.048 0.000 1.302 38 H CB -0.056 29.684 29.762 -0.036 0.000 1.373 38 H HN 0.454 nan 8.280 nan 0.000 0.497 39 E N 0.560 120.886 120.200 0.211 0.000 2.085 39 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 39 E C 2.339 178.980 176.600 0.067 0.000 0.994 39 E CA 1.086 57.612 56.400 0.210 0.000 0.801 39 E CB 0.059 29.862 29.700 0.171 0.000 0.743 39 E HN 0.347 nan 8.360 nan 0.000 0.453 40 K N 0.769 121.174 120.400 0.009 0.000 2.025 40 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 40 K C 2.184 178.706 176.600 -0.131 0.000 1.049 40 K CA 1.220 57.480 56.287 -0.046 0.000 0.933 40 K CB -0.147 32.327 32.500 -0.043 0.000 0.714 40 K HN 0.090 nan 8.250 nan 0.000 0.438 41 A N 1.248 123.967 122.820 -0.169 0.000 1.908 41 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 41 A C 2.105 179.227 177.584 -0.771 0.000 1.181 41 A CA 1.684 53.497 52.037 -0.373 0.000 0.627 41 A CB -0.569 18.311 19.000 -0.200 0.000 0.818 41 A HN 0.391 nan 8.150 nan 0.000 0.445 42 I N -0.723 119.616 120.570 -0.385 0.000 2.286 42 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 42 I C 2.436 178.551 176.117 -0.002 0.000 1.104 42 I CA 1.558 62.718 61.300 -0.233 0.000 1.397 42 I CB -0.181 37.849 38.000 0.051 0.000 1.072 42 I HN 0.387 nan 8.210 nan 0.000 0.417 43 K N 1.207 121.604 120.400 -0.005 0.000 2.074 43 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 43 K C 2.283 178.903 176.600 0.033 0.000 1.048 43 K CA 2.175 58.483 56.287 0.036 0.000 0.926 43 K CB -0.178 32.312 32.500 -0.016 0.000 0.713 43 K HN 0.393 nan 8.250 nan 0.000 0.444 44 S N -0.395 115.222 115.700 -0.140 0.000 2.399 44 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 44 S C 1.941 176.527 174.600 -0.023 0.000 1.022 44 S CA 0.930 59.062 58.200 -0.114 0.000 0.983 44 S CB -0.790 62.303 63.200 -0.179 0.000 0.803 44 S HN 0.534 nan 8.310 nan 0.000 0.480 45 Y N 0.352 120.688 120.300 0.059 0.000 2.224 45 Y HA -0.008 4.542 4.550 -0.000 0.000 0.289 45 Y C 2.157 177.989 175.900 -0.114 0.000 1.146 45 Y CA 0.869 58.929 58.100 -0.066 0.000 1.182 45 Y CB -0.572 37.789 38.460 -0.164 0.000 0.983 45 Y HN 0.229 nan 8.280 nan 0.000 0.524 46 F N 0.395 120.390 119.950 0.074 0.000 2.186 46 F HA -0.191 4.336 4.527 0.000 0.000 0.299 46 F C 1.990 177.785 175.800 -0.007 0.000 1.090 46 F CA 1.198 59.205 58.000 0.012 0.000 1.307 46 F CB -0.484 38.511 39.000 -0.009 0.000 1.019 46 F HN 0.048 nan 8.300 nan 0.000 0.489 47 D N 0.115 120.620 120.400 0.175 0.000 2.117 47 D HA -0.146 4.493 4.640 -0.000 0.000 0.197 47 D C 2.040 178.372 176.300 0.052 0.000 0.987 47 D CA 1.196 55.246 54.000 0.084 0.000 0.829 47 D CB -0.296 40.532 40.800 0.047 0.000 0.961 47 D HN 0.250 nan 8.370 nan 0.000 0.460 48 E N 0.184 120.415 120.200 0.052 0.000 2.208 48 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 48 E C 1.718 178.322 176.600 0.005 0.000 0.988 48 E CA 0.624 57.042 56.400 0.031 0.000 0.828 48 E CB -0.064 29.666 29.700 0.049 0.000 0.763 48 E HN 0.182 nan 8.360 nan 0.000 0.478 49 A N 0.151 122.966 122.820 -0.009 0.000 2.238 49 A HA -0.049 4.271 4.320 -0.000 0.000 0.208 49 A C 0.181 177.750 177.584 -0.026 0.000 1.177 49 A CA 0.240 52.249 52.037 -0.047 0.000 0.804 49 A CB -0.149 18.786 19.000 -0.108 0.000 0.823 49 A HN 0.201 nan 8.150 nan 0.000 0.482 50 Q N -0.363 119.439 119.800 0.003 0.000 2.463 50 Q HA -0.165 4.175 4.340 -0.000 0.000 0.299 50 Q C 0.084 176.087 176.000 0.005 0.000 1.353 50 Q CA 1.067 56.874 55.803 0.007 0.000 0.828 50 Q CB -2.536 26.201 28.738 -0.002 0.000 1.157 50 Q HN 0.628 nan 8.270 nan 0.000 0.436 51 T N -1.193 113.376 114.554 0.026 0.000 2.804 51 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 51 T C -1.347 173.389 174.700 0.061 0.000 1.099 51 T CA -0.533 61.581 62.100 0.024 0.000 1.011 51 T CB 1.839 70.704 68.868 -0.006 0.000 1.291 51 T HN 0.196 nan 8.240 nan 0.000 0.523 52 Q N -0.165 119.654 119.800 0.032 0.000 2.333 52 Q HA 0.735 5.075 4.340 -0.000 0.000 0.267 52 Q C -0.239 175.754 176.000 -0.011 0.000 1.012 52 Q CA -0.550 55.255 55.803 0.003 0.000 0.824 52 Q CB 2.140 30.860 28.738 -0.031 0.000 1.290 52 Q HN 1.023 nan 8.270 nan 0.000 0.449 53 G N -0.132 108.602 108.800 -0.111 0.000 2.523 53 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 53 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 53 G C -1.990 172.479 174.900 -0.719 0.000 1.450 53 G CA -0.479 44.511 45.100 -0.184 0.000 0.790 53 G HN 0.478 nan 8.290 nan 0.000 0.496 54 V N 0.255 119.907 119.914 -0.436 0.000 2.925 54 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 54 V C -1.213 174.887 176.094 0.010 0.000 1.104 54 V CA -0.977 61.100 62.300 -0.372 0.000 0.954 54 V CB 1.883 33.605 31.823 -0.169 0.000 1.022 54 V HN 0.931 nan 8.190 nan 0.000 0.427 55 I N 6.378 127.036 120.570 0.146 0.000 2.410 55 I HA 0.529 4.699 4.170 -0.000 0.000 0.286 55 I C -1.090 175.199 176.117 0.286 0.000 1.009 55 I CA -0.696 60.796 61.300 0.320 0.000 1.111 55 I CB 1.260 39.508 38.000 0.414 0.000 1.262 55 I HN 0.484 nan 8.210 nan 0.000 0.443 56 I N 8.216 128.950 120.570 0.274 0.000 2.365 56 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 56 I C -0.005 176.298 176.117 0.310 0.000 1.004 56 I CA -0.563 60.880 61.300 0.239 0.000 1.311 56 I CB 0.911 39.025 38.000 0.191 0.000 1.401 56 I HN 0.366 nan 8.210 nan 0.000 0.491 57 I N 5.361 126.105 120.570 0.290 0.000 2.433 57 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 57 I C 0.065 176.310 176.117 0.214 0.000 1.001 57 I CA -0.731 60.748 61.300 0.298 0.000 1.119 57 I CB 1.912 40.105 38.000 0.322 0.000 1.289 57 I HN 0.548 nan 8.210 nan 0.000 0.438 58 K N 5.396 125.918 120.400 0.203 0.000 2.307 58 K HA 0.446 4.766 4.320 -0.000 0.000 0.263 58 K C -0.748 175.935 176.600 0.138 0.000 0.973 58 K CA -0.402 55.972 56.287 0.145 0.000 0.846 58 K CB 1.348 33.923 32.500 0.125 0.000 1.100 58 K HN 0.565 nan 8.250 nan 0.000 0.438 59 E N 2.831 123.094 120.200 0.105 0.000 2.186 59 E HA 0.266 4.616 4.350 -0.000 0.000 0.255 59 E C 0.200 176.835 176.600 0.058 0.000 0.881 59 E CA -0.274 56.181 56.400 0.092 0.000 0.752 59 E CB 1.522 31.275 29.700 0.089 0.000 1.176 59 E HN 0.948 nan 8.360 nan 0.000 0.421 60 G N 3.803 112.631 108.800 0.046 0.000 2.602 60 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.310 60 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.310 60 G C 0.720 175.615 174.900 -0.007 0.000 1.183 60 G CA 0.591 45.693 45.100 0.003 0.000 0.979 60 G HN 0.538 nan 8.290 nan 0.000 0.545 61 K N 1.138 121.533 120.400 -0.008 0.000 2.367 61 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 61 K C 0.886 177.493 176.600 0.012 0.000 1.027 61 K CA 0.141 56.423 56.287 -0.007 0.000 1.075 61 K CB 0.159 32.649 32.500 -0.017 0.000 0.845 61 K HN 0.396 nan 8.250 nan 0.000 0.529 62 N N 1.524 120.238 118.700 0.023 0.000 2.419 62 N HA 0.134 4.874 4.740 -0.000 0.000 0.264 62 N C -0.911 174.624 175.510 0.042 0.000 1.031 62 N CA -0.200 52.866 53.050 0.027 0.000 0.951 62 N CB 0.615 39.118 38.487 0.027 0.000 1.101 62 N HN -0.017 nan 8.380 nan 0.000 0.488 63 L N 2.343 123.586 121.223 0.033 0.000 2.305 63 L HA 0.263 4.603 4.340 -0.000 0.000 0.281 63 L C 0.130 177.006 176.870 0.011 0.000 1.085 63 L CA -0.256 54.609 54.840 0.041 0.000 0.813 63 L CB 1.416 43.496 42.059 0.034 0.000 1.157 63 L HN 0.455 nan 8.230 nan 0.000 0.436 64 S N 0.909 116.620 115.700 0.019 0.000 2.500 64 S HA 0.521 4.991 4.470 -0.000 0.000 0.301 64 S C -0.412 174.080 174.600 -0.180 0.000 1.092 64 S CA -0.623 57.510 58.200 -0.112 0.000 1.030 64 S CB 1.999 65.174 63.200 -0.041 0.000 1.031 64 S HN 0.532 nan 8.310 nan 0.000 0.483 65 T N 3.469 117.801 114.554 -0.369 0.000 2.770 65 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 65 T C -1.240 173.179 174.700 -0.468 0.000 0.988 65 T CA -0.212 61.734 62.100 -0.256 0.000 0.957 65 T CB 0.264 69.046 68.868 -0.142 0.000 0.930 65 T HN 0.452 nan 8.240 nan 0.000 0.443 66 Y N 0.822 121.118 120.300 -0.007 0.000 2.662 66 Y HA 0.820 5.370 4.550 0.000 0.000 0.335 66 Y C 0.891 176.690 175.900 -0.168 0.000 1.066 66 Y CA -0.325 57.756 58.100 -0.032 0.000 1.116 66 Y CB 2.134 40.622 38.460 0.047 0.000 1.308 66 Y HN 1.016 nan 8.280 nan 0.000 0.502 67 G N 1.030 109.805 108.800 -0.041 0.000 2.331 67 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.479 67 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.479 67 G C -0.719 173.954 174.900 -0.379 0.000 1.262 67 G CA -0.272 44.484 45.100 -0.573 0.000 1.029 67 G HN 0.944 nan 8.290 nan 0.000 0.487 68 N N -0.335 118.066 118.700 -0.497 0.000 2.184 68 N HA 0.541 5.281 4.740 -0.000 0.000 0.206 68 N C 0.506 175.909 175.510 -0.179 0.000 1.151 68 N CA 1.139 54.065 53.050 -0.206 0.000 0.878 68 N CB 1.121 39.568 38.487 -0.066 0.000 1.014 68 N HN 1.686 nan 8.380 nan 0.000 0.512 69 A N 0.808 123.483 122.820 -0.242 0.000 3.216 69 A HA 0.424 4.744 4.320 -0.000 0.000 0.321 69 A C 0.811 178.316 177.584 -0.132 0.000 1.042 69 A CA -0.582 51.368 52.037 -0.145 0.000 0.838 69 A CB -0.362 18.573 19.000 -0.109 0.000 1.136 69 A HN 0.147 nan 8.150 nan 0.000 0.483 70 L N 0.360 121.514 121.223 -0.115 0.000 2.129 70 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 70 L C 2.766 179.602 176.870 -0.056 0.000 1.087 70 L CA 1.813 56.596 54.840 -0.096 0.000 0.757 70 L CB -0.462 41.545 42.059 -0.086 0.000 0.896 70 L HN 0.696 nan 8.230 nan 0.000 0.434 71 A N 0.035 122.832 122.820 -0.039 0.000 2.172 71 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 71 A C 2.275 179.869 177.584 0.016 0.000 1.154 71 A CA 0.762 52.791 52.037 -0.013 0.000 0.701 71 A CB -0.433 18.559 19.000 -0.012 0.000 0.789 71 A HN 0.360 nan 8.150 nan 0.000 0.465 72 R N -0.283 120.233 120.500 0.028 0.000 2.200 72 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 72 R C 2.309 178.687 176.300 0.130 0.000 1.127 72 R CA 0.913 57.081 56.100 0.115 0.000 0.989 72 R CB -0.505 29.834 30.300 0.064 0.000 0.869 72 R HN 0.514 nan 8.270 nan 0.000 0.459 73 A N 1.647 124.504 122.820 0.062 0.000 1.958 73 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 73 A C 1.504 179.144 177.584 0.093 0.000 1.178 73 A CA 1.644 53.725 52.037 0.074 0.000 0.642 73 A CB -0.192 18.827 19.000 0.032 0.000 0.816 73 A HN 0.294 nan 8.150 nan 0.000 0.453 74 N N -0.729 118.006 118.700 0.059 0.000 2.235 74 N HA 0.120 4.860 4.740 -0.000 0.000 0.231 74 N C -0.689 174.822 175.510 0.002 0.000 1.177 74 N CA 0.022 53.095 53.050 0.038 0.000 0.874 74 N CB 0.602 39.099 38.487 0.016 0.000 1.097 74 N HN 0.476 nan 8.380 nan 0.000 0.518 75 K N 1.200 121.594 120.400 -0.010 0.000 2.144 75 K HA 0.242 4.562 4.320 -0.000 0.000 0.270 75 K C 0.080 176.482 176.600 -0.330 0.000 1.005 75 K CA -0.233 55.945 56.287 -0.181 0.000 0.932 75 K CB 1.548 33.905 32.500 -0.239 0.000 1.021 75 K HN 0.049 nan 8.250 nan 0.000 0.462 76 E N 2.105 122.071 120.200 -0.390 0.000 2.259 76 E HA 0.173 4.523 4.350 -0.000 0.000 0.281 76 E C -1.001 175.278 176.600 -0.536 0.000 1.027 76 E CA -0.096 56.139 56.400 -0.276 0.000 0.838 76 E CB 0.701 30.325 29.700 -0.127 0.000 1.066 76 E HN 0.344 nan 8.360 nan 0.000 0.401 77 Y N -0.258 120.166 120.300 0.206 0.000 2.605 77 Y HA 0.268 4.817 4.550 -0.000 0.000 0.343 77 Y C 0.131 176.230 175.900 0.332 0.000 1.036 77 Y CA -1.411 56.835 58.100 0.242 0.000 1.065 77 Y CB 1.152 39.743 38.460 0.217 0.000 1.288 77 Y HN 0.292 nan 8.280 nan 0.000 0.481 78 V N 0.286 120.491 119.914 0.485 0.000 2.811 78 V HA 0.191 4.311 4.120 -0.000 0.000 0.302 78 V C -2.079 174.354 176.094 0.565 0.000 1.063 78 V CA -1.278 61.267 62.300 0.409 0.000 1.088 78 V CB 0.953 32.964 31.823 0.314 0.000 0.982 78 V HN 0.732 nan 8.190 nan 0.000 0.485 79 P HA 0.085 nan 4.420 nan 0.000 0.231 79 P C 0.967 178.373 177.300 0.177 0.000 1.168 79 P CA 1.473 64.656 63.100 0.138 0.000 0.779 79 P CB 0.143 31.990 31.700 0.245 0.000 0.844 80 A N 0.605 123.644 122.820 0.366 0.000 5.578 80 A HA -0.298 4.022 4.320 -0.000 0.000 0.312 80 A C 1.915 179.658 177.584 0.264 0.000 1.861 80 A CA 2.085 54.363 52.037 0.402 0.000 0.719 80 A CB -2.392 16.877 19.000 0.449 0.000 1.323 80 A HN 0.216 nan 8.150 nan 0.000 0.387 81 S N 0.286 116.100 115.700 0.191 0.000 2.507 81 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 81 S C 1.902 176.422 174.600 -0.133 0.000 0.988 81 S CA 1.944 60.134 58.200 -0.017 0.000 0.944 81 S CB -0.805 62.408 63.200 0.022 0.000 0.762 81 S HN 1.535 nan 8.310 nan 0.000 0.526 82 T N -0.605 113.890 114.554 -0.098 0.000 2.929 82 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 82 T C 1.408 175.972 174.700 -0.227 0.000 1.085 82 T CA 0.710 62.701 62.100 -0.182 0.000 1.125 82 T CB -0.621 68.042 68.868 -0.342 0.000 0.874 82 T HN 0.366 nan 8.240 nan 0.000 0.494 83 F N 2.233 121.966 119.950 -0.362 0.000 2.365 83 F HA 0.180 4.706 4.527 -0.000 0.000 0.300 83 F C 2.119 177.539 175.800 -0.633 0.000 1.090 83 F CA 0.412 58.097 58.000 -0.525 0.000 1.408 83 F CB -0.278 38.421 39.000 -0.501 0.000 1.060 83 F HN 0.072 nan 8.300 nan 0.000 0.534 84 K N -0.233 119.757 120.400 -0.683 0.000 2.074 84 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 84 K C 2.077 178.264 176.600 -0.688 0.000 1.048 84 K CA 2.136 57.889 56.287 -0.889 0.000 0.926 84 K CB -0.314 31.515 32.500 -1.119 0.000 0.713 84 K HN 0.356 nan 8.250 nan 0.000 0.444 85 M N 0.178 119.478 119.600 -0.500 0.000 2.082 85 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 85 M C 2.278 178.359 176.300 -0.366 0.000 1.069 85 M CA 1.440 56.571 55.300 -0.281 0.000 1.102 85 M CB -0.375 32.218 32.600 -0.012 0.000 1.336 85 M HN 0.150 nan 8.290 nan 0.000 0.404 86 L N 0.494 121.285 121.223 -0.720 0.000 2.179 86 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 86 L C 2.017 178.427 176.870 -0.767 0.000 1.096 86 L CA 1.565 55.959 54.840 -0.743 0.000 0.779 86 L CB -0.934 40.420 42.059 -1.176 0.000 0.922 86 L HN 0.247 nan 8.230 nan 0.000 0.443 87 N N 0.484 118.584 118.700 -1.001 0.000 2.069 87 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 87 N C 1.823 177.187 175.510 -0.243 0.000 1.031 87 N CA 1.777 54.513 53.050 -0.522 0.000 0.852 87 N CB -0.177 38.041 38.487 -0.449 0.000 1.018 87 N HN 0.472 nan 8.380 nan 0.000 0.423 88 A N 1.076 123.789 122.820 -0.178 0.000 1.883 88 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 88 A C 2.575 180.012 177.584 -0.246 0.000 1.186 88 A CA 1.266 53.237 52.037 -0.109 0.000 0.624 88 A CB -0.901 18.084 19.000 -0.024 0.000 0.822 88 A HN 0.366 nan 8.150 nan 0.000 0.444 89 L N -0.672 120.317 121.223 -0.389 0.000 2.012 89 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 89 L C 2.530 178.986 176.870 -0.690 0.000 1.073 89 L CA 1.627 56.051 54.840 -0.695 0.000 0.748 89 L CB -0.538 40.849 42.059 -1.120 0.000 0.891 89 L HN 0.385 nan 8.230 nan 0.000 0.431 90 I N -0.486 119.815 120.570 -0.449 0.000 2.252 90 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 90 I C 2.624 178.687 176.117 -0.089 0.000 1.102 90 I CA 1.412 62.627 61.300 -0.142 0.000 1.385 90 I CB -0.845 37.155 38.000 0.000 0.000 1.064 90 I HN 0.286 nan 8.210 nan 0.000 0.414 91 G N 0.898 109.636 108.800 -0.104 0.000 2.418 91 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 91 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 91 G C 1.715 176.566 174.900 -0.082 0.000 1.158 91 G CA 0.514 45.580 45.100 -0.057 0.000 0.771 91 G HN 0.237 nan 8.290 nan 0.000 0.545 92 L N -0.189 120.951 121.223 -0.139 0.000 2.044 92 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 92 L C 2.771 179.502 176.870 -0.232 0.000 1.075 92 L CA 1.377 56.126 54.840 -0.151 0.000 0.747 92 L CB -0.373 41.596 42.059 -0.150 0.000 0.903 92 L HN 0.253 nan 8.230 nan 0.000 0.435 93 E N 0.782 120.854 120.200 -0.213 0.000 2.097 93 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 93 E C 1.488 177.924 176.600 -0.272 0.000 1.000 93 E CA 1.464 57.767 56.400 -0.162 0.000 0.804 93 E CB -0.010 29.734 29.700 0.075 0.000 0.740 93 E HN 0.352 nan 8.360 nan 0.000 0.454 94 N N -0.073 118.535 118.700 -0.153 0.000 2.313 94 N HA -0.004 4.736 4.740 -0.000 0.000 0.207 94 N C -0.704 174.806 175.510 0.000 0.000 1.141 94 N CA 0.529 53.550 53.050 -0.049 0.000 0.830 94 N CB 0.024 38.538 38.487 0.044 0.000 1.008 94 N HN 0.315 nan 8.380 nan 0.000 0.481 95 H N -0.682 118.405 119.070 0.028 0.000 2.741 95 H HA -0.111 4.445 4.556 -0.000 0.000 0.305 95 H C 0.596 175.936 175.328 0.020 0.000 1.169 95 H CA 0.470 56.529 56.048 0.019 0.000 1.144 95 H CB -0.842 28.930 29.762 0.017 0.000 1.397 95 H HN 0.059 nan 8.280 nan 0.000 0.409 96 K N -0.623 119.823 120.400 0.076 0.000 2.426 96 K HA 0.578 4.898 4.320 -0.000 0.000 0.193 96 K C 0.865 177.511 176.600 0.077 0.000 1.028 96 K CA 0.904 57.236 56.287 0.074 0.000 1.047 96 K CB 0.815 33.357 32.500 0.069 0.000 0.821 96 K HN 0.487 nan 8.250 nan 0.000 0.513 97 A N 0.135 122.998 122.820 0.073 0.000 2.566 97 A HA 0.517 4.837 4.320 -0.000 0.000 0.290 97 A C -0.625 176.998 177.584 0.065 0.000 1.071 97 A CA -0.604 51.486 52.037 0.088 0.000 0.658 97 A CB 0.790 19.930 19.000 0.234 0.000 1.285 97 A HN 0.107 nan 8.150 nan 0.000 0.427 98 T N -2.511 112.079 114.554 0.060 0.000 2.927 98 T HA 0.600 4.949 4.350 -0.000 0.000 0.286 98 T C 0.998 175.733 174.700 0.058 0.000 1.040 98 T CA 0.320 62.449 62.100 0.049 0.000 1.010 98 T CB 1.046 69.936 68.868 0.037 0.000 1.177 98 T HN 1.545 nan 8.240 nan 0.000 0.546 99 T N -1.530 113.048 114.554 0.040 0.000 3.118 99 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 99 T C 1.040 175.770 174.700 0.049 0.000 1.139 99 T CA 0.891 63.015 62.100 0.039 0.000 1.085 99 T CB -0.788 68.094 68.868 0.023 0.000 0.934 99 T HN 0.797 nan 8.240 nan 0.000 0.518 100 N N -0.032 118.696 118.700 0.046 0.000 2.210 100 N HA 0.115 4.855 4.740 -0.000 0.000 0.203 100 N C 0.242 175.776 175.510 0.039 0.000 1.175 100 N CA -0.480 52.594 53.050 0.040 0.000 0.894 100 N CB -0.059 38.442 38.487 0.025 0.000 1.041 100 N HN 0.526 nan 8.380 nan 0.000 0.506 101 E N 1.084 121.307 120.200 0.037 0.000 2.502 101 E HA 0.010 4.360 4.350 -0.000 0.000 0.261 101 E C -0.683 175.937 176.600 0.034 0.000 0.974 101 E CA 0.009 56.396 56.400 -0.021 0.000 0.936 101 E CB 0.470 30.105 29.700 -0.109 0.000 0.926 101 E HN 0.284 nan 8.360 nan 0.000 0.459 102 I N 5.373 125.928 120.570 -0.026 0.000 2.312 102 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 102 I C -0.627 175.490 176.117 0.001 0.000 1.008 102 I CA -0.646 60.690 61.300 0.060 0.000 1.226 102 I CB 0.552 38.579 38.000 0.045 0.000 1.371 102 I HN 0.445 nan 8.210 nan 0.000 0.468 103 F N 5.896 125.836 119.950 -0.016 0.000 2.438 103 F HA 0.256 4.783 4.527 -0.000 0.000 0.360 103 F C 0.705 176.526 175.800 0.036 0.000 1.118 103 F CA -0.504 57.488 58.000 -0.012 0.000 1.164 103 F CB 0.264 39.232 39.000 -0.053 0.000 1.131 103 F HN 0.276 nan 8.300 nan 0.000 0.527 104 K N 3.195 123.681 120.400 0.144 0.000 2.368 104 K HA 0.033 4.353 4.320 -0.000 0.000 0.282 104 K C -0.741 176.000 176.600 0.235 0.000 1.035 104 K CA -0.359 56.023 56.287 0.159 0.000 0.973 104 K CB 0.238 32.783 32.500 0.075 0.000 0.957 104 K HN 0.531 nan 8.250 nan 0.000 0.474 105 W N 4.956 126.300 121.300 0.074 0.000 2.347 105 W HA -0.050 4.609 4.660 -0.000 0.000 0.333 105 W C 0.520 177.075 176.519 0.059 0.000 1.383 105 W CA -0.334 57.056 57.345 0.074 0.000 1.283 105 W CB 0.265 29.772 29.460 0.079 0.000 1.253 105 W HN 0.781 nan 8.180 nan 0.000 0.563 106 D N 3.105 123.380 120.400 -0.207 0.000 2.363 106 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 106 D C 1.693 177.547 176.300 -0.743 0.000 1.020 106 D CA 0.791 54.585 54.000 -0.343 0.000 0.892 106 D CB -0.424 40.295 40.800 -0.135 0.000 0.900 106 D HN 0.777 nan 8.370 nan 0.000 0.531 107 G N 0.048 107.753 108.800 -1.825 0.000 2.176 107 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 107 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 107 G C 0.125 174.548 174.900 -0.795 0.000 0.979 107 G CA 0.169 44.102 45.100 -1.945 0.000 0.641 107 G HN 0.472 nan 8.290 nan 0.000 0.530 108 K N 1.073 121.273 120.400 -0.335 0.000 2.185 108 K HA 0.598 4.918 4.320 -0.000 0.000 0.271 108 K C 0.734 177.564 176.600 0.384 0.000 1.013 108 K CA 0.090 56.412 56.287 0.059 0.000 0.943 108 K CB 0.721 33.253 32.500 0.054 0.000 0.998 108 K HN 0.456 nan 8.250 nan 0.000 0.468 109 K N 3.281 123.850 120.400 0.282 0.000 2.489 109 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 109 K C 0.150 176.896 176.600 0.242 0.000 1.000 109 K CA 0.387 56.836 56.287 0.269 0.000 1.012 109 K CB 0.028 32.609 32.500 0.135 0.000 0.903 109 K HN 0.478 nan 8.250 nan 0.000 0.485 110 R N 1.526 122.152 120.500 0.210 0.000 2.787 110 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 110 R C 1.370 177.671 176.300 0.001 0.000 0.993 110 R CA -0.425 55.797 56.100 0.204 0.000 0.993 110 R CB 1.318 31.820 30.300 0.338 0.000 1.155 110 R HN 0.833 nan 8.270 nan 0.000 0.486 111 T N 0.617 115.124 114.554 -0.078 0.000 2.737 111 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 111 T C 0.147 174.330 174.700 -0.861 0.000 1.040 111 T CA 1.712 63.514 62.100 -0.497 0.000 1.142 111 T CB -0.185 68.281 68.868 -0.670 0.000 0.861 111 T HN 0.406 nan 8.240 nan 0.000 0.456 112 Y N -0.515 119.458 120.300 -0.544 0.000 2.409 112 Y HA 0.388 4.938 4.550 -0.000 0.000 0.343 112 Y C -2.085 173.566 175.900 -0.415 0.000 0.973 112 Y CA -2.898 54.830 58.100 -0.621 0.000 1.064 112 Y CB 1.549 39.350 38.460 -1.099 0.000 1.207 112 Y HN -0.152 nan 8.280 nan 0.000 0.452 113 P HA -0.152 nan 4.420 nan 0.000 0.221 113 P C 1.488 178.713 177.300 -0.124 0.000 1.150 113 P CA 1.565 64.586 63.100 -0.132 0.000 0.800 113 P CB 0.065 31.703 31.700 -0.103 0.000 0.787 114 M N -4.165 115.371 119.600 -0.106 0.000 2.346 114 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 114 M C 0.945 177.326 176.300 0.136 0.000 1.064 114 M CA 1.680 56.966 55.300 -0.023 0.000 1.083 114 M CB -0.978 31.611 32.600 -0.019 0.000 1.399 114 M HN -0.110 nan 8.290 nan 0.000 0.435 115 W N 2.127 123.379 121.300 -0.081 0.000 3.139 115 W HA 0.179 4.839 4.660 -0.000 0.000 0.260 115 W C 0.391 176.724 176.519 -0.311 0.000 1.312 115 W CA -0.025 57.260 57.345 -0.099 0.000 1.606 115 W CB -0.688 28.782 29.460 0.016 0.000 1.118 115 W HN 0.373 nan 8.180 nan 0.000 0.675 116 E N 1.449 121.426 120.200 -0.372 0.000 2.392 116 E HA 0.121 4.471 4.350 -0.000 0.000 0.307 116 E C 0.223 176.164 176.600 -1.097 0.000 1.505 116 E CA 0.110 55.702 56.400 -1.347 0.000 1.716 116 E CB -0.466 28.410 29.700 -1.373 0.000 1.450 116 E HN 0.185 nan 8.360 nan 0.000 0.484 117 K N -1.069 119.071 120.400 -0.434 0.000 2.578 117 K HA 0.347 4.667 4.320 -0.000 0.000 0.287 117 K C -1.477 175.193 176.600 0.117 0.000 1.010 117 K CA -1.063 55.185 56.287 -0.065 0.000 0.889 117 K CB 1.139 33.608 32.500 -0.052 0.000 1.514 117 K HN -0.245 nan 8.250 nan 0.000 0.424 118 D N 2.030 122.524 120.400 0.158 0.000 2.256 118 D HA 0.366 5.006 4.640 -0.000 0.000 0.250 118 D C -0.068 176.303 176.300 0.118 0.000 1.093 118 D CA 0.029 54.128 54.000 0.166 0.000 0.882 118 D CB 1.046 41.935 40.800 0.150 0.000 1.185 118 D HN 0.607 nan 8.370 nan 0.000 0.437 119 M N -1.248 118.432 119.600 0.133 0.000 2.578 119 M HA 0.414 4.894 4.480 -0.000 0.000 0.276 119 M C -0.391 175.995 176.300 0.143 0.000 1.245 119 M CA -0.964 54.395 55.300 0.098 0.000 0.871 119 M CB 1.970 34.597 32.600 0.045 0.000 1.722 119 M HN 0.190 nan 8.290 nan 0.000 0.473 120 T N -0.895 113.719 114.554 0.100 0.000 2.788 120 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 120 T C 1.153 175.842 174.700 -0.017 0.000 0.984 120 T CA -0.852 61.315 62.100 0.112 0.000 0.972 120 T CB 0.946 69.859 68.868 0.075 0.000 1.039 120 T HN 0.741 nan 8.240 nan 0.000 0.530 121 L N 0.733 121.913 121.223 -0.071 0.000 2.042 121 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 121 L C 3.007 179.871 176.870 -0.009 0.000 1.076 121 L CA 1.776 56.496 54.840 -0.200 0.000 0.749 121 L CB -1.196 40.765 42.059 -0.164 0.000 0.893 121 L HN 1.019 nan 8.230 nan 0.000 0.432 122 G N -0.398 108.410 108.800 0.012 0.000 2.421 122 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 122 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 122 G C 1.403 176.317 174.900 0.023 0.000 1.171 122 G CA 0.601 45.716 45.100 0.026 0.000 0.775 122 G HN 0.397 nan 8.290 nan 0.000 0.543 123 E N 0.528 120.739 120.200 0.019 0.000 2.110 123 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 123 E C 2.864 179.474 176.600 0.017 0.000 0.988 123 E CA 0.819 57.231 56.400 0.020 0.000 0.804 123 E CB -0.182 29.534 29.700 0.026 0.000 0.745 123 E HN 0.405 nan 8.360 nan 0.000 0.458 124 A N 0.794 123.617 122.820 0.006 0.000 1.972 124 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 124 A C 2.111 179.735 177.584 0.066 0.000 1.169 124 A CA 1.429 53.473 52.037 0.011 0.000 0.635 124 A CB -0.393 18.568 19.000 -0.066 0.000 0.810 124 A HN 0.214 nan 8.150 nan 0.000 0.446 125 M N 0.173 119.823 119.600 0.084 0.000 2.086 125 M HA -0.031 4.449 4.480 -0.000 0.000 0.261 125 M C 2.154 178.420 176.300 -0.056 0.000 1.067 125 M CA 1.884 57.146 55.300 -0.064 0.000 1.116 125 M CB -0.460 32.117 32.600 -0.038 0.000 1.348 125 M HN 0.352 nan 8.290 nan 0.000 0.407 126 A N -0.293 122.519 122.820 -0.012 0.000 1.933 126 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 126 A C 1.984 179.584 177.584 0.027 0.000 1.175 126 A CA 1.525 53.562 52.037 -0.000 0.000 0.628 126 A CB -0.997 18.006 19.000 0.004 0.000 0.814 126 A HN 0.579 nan 8.150 nan 0.000 0.444 127 L N -0.941 120.311 121.223 0.049 0.000 2.592 127 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 127 L C 1.099 178.082 176.870 0.188 0.000 1.127 127 L CA 0.358 55.281 54.840 0.138 0.000 0.884 127 L CB -0.057 42.121 42.059 0.198 0.000 1.065 127 L HN 0.336 nan 8.230 nan 0.000 0.457 128 S N 1.080 116.802 115.700 0.035 0.000 3.559 128 S HA -0.217 4.253 4.470 -0.000 0.000 0.369 128 S C 0.627 175.129 174.600 -0.163 0.000 0.987 128 S CA 0.255 58.440 58.200 -0.025 0.000 1.187 128 S CB -0.696 62.552 63.200 0.081 0.000 0.914 128 S HN 0.487 nan 8.310 nan 0.000 0.480 129 A N 1.130 123.692 122.820 -0.431 0.000 2.437 129 A HA 0.363 4.683 4.320 -0.000 0.000 0.303 129 A C 0.904 178.018 177.584 -0.783 0.000 1.324 129 A CA 0.193 51.523 52.037 -1.178 0.000 0.983 129 A CB 0.102 18.621 19.000 -0.801 0.000 1.142 129 A HN 0.599 nan 8.150 nan 0.000 0.541 130 D N 3.114 122.940 120.400 -0.958 0.000 2.178 130 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 130 D C -0.846 175.383 176.300 -0.118 0.000 0.980 130 D CA 1.587 55.422 54.000 -0.275 0.000 0.842 130 D CB -0.335 40.454 40.800 -0.017 0.000 0.948 130 D HN 0.375 nan 8.370 nan 0.000 0.472 131 P HA -0.098 nan 4.420 nan 0.000 0.217 131 P C 1.630 178.897 177.300 -0.056 0.000 1.150 131 P CA 0.681 63.763 63.100 -0.029 0.000 0.832 131 P CB 0.118 31.840 31.700 0.038 0.000 0.787 132 V N -1.566 118.237 119.914 -0.184 0.000 2.295 132 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 132 V C 2.179 177.956 176.094 -0.528 0.000 1.049 132 V CA 1.832 63.895 62.300 -0.395 0.000 1.024 132 V CB -1.480 29.993 31.823 -0.584 0.000 0.648 132 V HN 0.052 nan 8.190 nan 0.000 0.447 133 Y N -0.028 120.091 120.300 -0.302 0.000 2.439 133 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 133 Y C 2.659 178.505 175.900 -0.090 0.000 1.130 133 Y CA 1.176 59.111 58.100 -0.275 0.000 1.254 133 Y CB -0.165 38.073 38.460 -0.370 0.000 1.000 133 Y HN 0.280 nan 8.280 nan 0.000 0.554 134 Q N -0.277 119.613 119.800 0.150 0.000 2.083 134 Q HA -0.218 4.122 4.340 -0.000 0.000 0.198 134 Q C 2.070 178.168 176.000 0.162 0.000 0.969 134 Q CA 1.526 57.484 55.803 0.258 0.000 0.838 134 Q CB -0.004 28.864 28.738 0.217 0.000 0.900 134 Q HN 0.375 nan 8.270 nan 0.000 0.436 135 E N 0.957 121.211 120.200 0.090 0.000 2.077 135 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 135 E C 1.754 178.427 176.600 0.122 0.000 0.989 135 E CA 0.814 57.287 56.400 0.121 0.000 0.800 135 E CB -0.297 29.511 29.700 0.180 0.000 0.746 135 E HN 0.229 nan 8.360 nan 0.000 0.452 136 L N 0.343 121.575 121.223 0.016 0.000 2.046 136 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 136 L C 2.269 179.192 176.870 0.088 0.000 1.077 136 L CA 2.261 57.109 54.840 0.014 0.000 0.747 136 L CB -1.020 40.904 42.059 -0.225 0.000 0.896 136 L HN 0.231 nan 8.230 nan 0.000 0.432 137 A N -0.376 122.527 122.820 0.138 0.000 1.902 137 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 137 A C 2.387 180.105 177.584 0.222 0.000 1.181 137 A CA 1.860 54.046 52.037 0.248 0.000 0.623 137 A CB -0.567 18.688 19.000 0.426 0.000 0.818 137 A HN 0.512 nan 8.150 nan 0.000 0.443 138 R N -0.710 119.902 120.500 0.187 0.000 2.152 138 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 138 R C 2.393 178.764 176.300 0.119 0.000 1.117 138 R CA 1.390 57.578 56.100 0.147 0.000 0.981 138 R CB -0.253 30.121 30.300 0.122 0.000 0.870 138 R HN 0.514 nan 8.270 nan 0.000 0.451 139 R N -0.431 120.139 120.500 0.116 0.000 2.073 139 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 139 R C 2.204 178.561 176.300 0.095 0.000 1.120 139 R CA 1.656 57.813 56.100 0.095 0.000 0.967 139 R CB -0.382 29.976 30.300 0.096 0.000 0.862 139 R HN 0.144 nan 8.270 nan 0.000 0.436 140 T N -0.077 114.543 114.554 0.110 0.000 2.684 140 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 140 T C 0.938 175.705 174.700 0.112 0.000 1.036 140 T CA 1.316 63.483 62.100 0.112 0.000 1.148 140 T CB -0.466 68.484 68.868 0.135 0.000 0.863 140 T HN 0.646 nan 8.240 nan 0.000 0.436 141 G N 0.310 109.187 108.800 0.128 0.000 2.716 141 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 141 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 141 G C 0.264 175.232 174.900 0.113 0.000 1.337 141 G CA -0.269 44.898 45.100 0.113 0.000 0.829 141 G HN 0.316 nan 8.290 nan 0.000 0.599 142 L N 0.721 122.002 121.223 0.097 0.000 2.021 142 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 142 L C 2.595 179.487 176.870 0.037 0.000 1.074 142 L CA 3.344 58.225 54.840 0.068 0.000 0.760 142 L CB -0.414 41.674 42.059 0.049 0.000 0.889 142 L HN 0.937 nan 8.230 nan 0.000 0.433 143 E N -1.098 119.125 120.200 0.039 0.000 2.047 143 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 143 E C 2.183 178.805 176.600 0.037 0.000 0.987 143 E CA 1.339 57.756 56.400 0.028 0.000 0.799 143 E CB -0.251 29.466 29.700 0.029 0.000 0.752 143 E HN 0.431 nan 8.360 nan 0.000 0.449 144 L N 0.476 121.732 121.223 0.056 0.000 2.141 144 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 144 L C 2.286 179.204 176.870 0.080 0.000 1.094 144 L CA 1.510 56.390 54.840 0.067 0.000 0.763 144 L CB -0.393 41.712 42.059 0.077 0.000 0.908 144 L HN 0.262 nan 8.230 nan 0.000 0.437 145 M N -0.683 118.971 119.600 0.090 0.000 2.077 145 M HA -0.194 4.285 4.480 -0.000 0.000 0.261 145 M C 2.288 178.607 176.300 0.031 0.000 1.070 145 M CA 1.876 57.242 55.300 0.111 0.000 1.125 145 M CB -0.535 32.171 32.600 0.175 0.000 1.339 145 M HN 0.369 nan 8.290 nan 0.000 0.409 146 Q N 0.593 120.374 119.800 -0.031 0.000 2.112 146 Q HA -0.228 4.111 4.340 -0.000 0.000 0.206 146 Q C 2.031 178.028 176.000 -0.004 0.000 0.987 146 Q CA 2.093 57.860 55.803 -0.060 0.000 0.858 146 Q CB -0.572 28.126 28.738 -0.066 0.000 0.905 146 Q HN 0.469 nan 8.270 nan 0.000 0.420 147 K N -0.069 120.342 120.400 0.018 0.000 2.147 147 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 147 K C 1.456 178.082 176.600 0.044 0.000 1.049 147 K CA 1.429 57.733 56.287 0.027 0.000 0.936 147 K CB 0.090 32.608 32.500 0.029 0.000 0.722 147 K HN 0.235 nan 8.250 nan 0.000 0.446 148 E N 0.390 120.634 120.200 0.073 0.000 2.122 148 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 148 E C 2.147 178.824 176.600 0.130 0.000 0.977 148 E CA 0.591 57.055 56.400 0.106 0.000 0.820 148 E CB -0.039 29.761 29.700 0.166 0.000 0.770 148 E HN 0.086 nan 8.360 nan 0.000 0.462 149 V N 1.352 121.350 119.914 0.139 0.000 2.427 149 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 149 V C 2.349 178.531 176.094 0.147 0.000 1.051 149 V CA 1.504 63.911 62.300 0.178 0.000 1.048 149 V CB -0.320 31.598 31.823 0.157 0.000 0.666 149 V HN 0.099 nan 8.190 nan 0.000 0.456 150 K N 0.424 120.874 120.400 0.083 0.000 2.009 150 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 150 K C 2.364 178.997 176.600 0.055 0.000 1.049 150 K CA 1.695 58.018 56.287 0.060 0.000 0.929 150 K CB -0.384 32.134 32.500 0.030 0.000 0.714 150 K HN 0.268 nan 8.250 nan 0.000 0.440 151 R N 0.146 120.667 120.500 0.036 0.000 2.105 151 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 151 R C 1.870 178.166 176.300 -0.006 0.000 1.135 151 R CA 1.745 57.844 56.100 -0.003 0.000 0.967 151 R CB -0.159 30.118 30.300 -0.039 0.000 0.861 151 R HN 0.276 nan 8.270 nan 0.000 0.442 152 V N -1.382 118.561 119.914 0.047 0.000 3.608 152 V HA 0.118 4.238 4.120 -0.000 0.000 0.269 152 V C -0.131 176.063 176.094 0.167 0.000 1.245 152 V CA 0.287 62.640 62.300 0.088 0.000 1.138 152 V CB -0.372 31.561 31.823 0.184 0.000 0.841 152 V HN 0.405 nan 8.190 nan 0.000 0.451 153 N N 0.905 119.698 118.700 0.156 0.000 2.708 153 N HA -0.233 4.507 4.740 -0.000 0.000 0.255 153 N C -0.712 174.927 175.510 0.215 0.000 1.046 153 N CA 1.019 54.157 53.050 0.148 0.000 0.715 153 N CB -1.499 37.038 38.487 0.084 0.000 0.895 153 N HN 0.762 nan 8.380 nan 0.000 0.545 154 F N 1.000 121.014 119.950 0.107 0.000 2.421 154 F HA 0.481 5.008 4.527 0.000 0.000 0.358 154 F C 1.510 177.354 175.800 0.073 0.000 1.115 154 F CA 1.094 59.150 58.000 0.094 0.000 1.160 154 F CB 0.304 39.368 39.000 0.107 0.000 1.123 154 F HN 0.469 nan 8.300 nan 0.000 0.508 155 G N 5.567 114.181 108.800 -0.311 0.000 2.566 155 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.280 155 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.280 155 G C 0.659 175.539 174.900 -0.034 0.000 1.225 155 G CA 0.481 45.448 45.100 -0.222 0.000 0.966 155 G HN 1.113 nan 8.290 nan 0.000 0.560 156 N N 1.189 119.893 118.700 0.007 0.000 2.521 156 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 156 N C 1.571 177.111 175.510 0.050 0.000 1.146 156 N CA 2.243 55.309 53.050 0.027 0.000 0.893 156 N CB -0.709 37.793 38.487 0.024 0.000 0.975 156 N HN 2.327 nan 8.380 nan 0.000 0.451 157 T N -4.497 110.114 114.554 0.096 0.000 5.221 157 T HA -0.330 4.020 4.350 -0.000 0.000 0.299 157 T C -0.241 174.480 174.700 0.034 0.000 1.489 157 T CA 1.060 63.222 62.100 0.102 0.000 2.593 157 T CB -2.873 66.045 68.868 0.084 0.000 1.859 157 T HN 0.587 nan 8.240 nan 0.000 0.982 158 N N 1.055 119.767 118.700 0.020 0.000 2.444 158 N HA 0.620 5.359 4.740 -0.000 0.000 0.262 158 N C 0.998 176.456 175.510 -0.086 0.000 0.974 158 N CA -0.694 52.339 53.050 -0.029 0.000 0.933 158 N CB 1.046 39.529 38.487 -0.006 0.000 1.137 158 N HN 0.654 nan 8.380 nan 0.000 0.498 159 I N 0.736 121.174 120.570 -0.220 0.000 4.057 159 I HA 0.503 4.673 4.170 -0.000 0.000 0.334 159 I C 1.026 177.005 176.117 -0.229 0.000 1.308 159 I CA -0.093 60.933 61.300 -0.457 0.000 1.125 159 I CB -0.249 37.025 38.000 -1.211 0.000 1.034 159 I HN 0.556 nan 8.210 nan 0.000 0.401 160 G N 2.707 111.436 108.800 -0.119 0.000 2.550 160 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.277 160 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.277 160 G C 0.614 175.486 174.900 -0.047 0.000 1.190 160 G CA 0.913 45.982 45.100 -0.052 0.000 0.971 160 G HN 0.703 nan 8.290 nan 0.000 0.559 161 T N -2.622 111.925 114.554 -0.011 0.000 3.043 161 T HA 0.453 4.803 4.350 -0.000 0.000 0.272 161 T C 0.595 175.310 174.700 0.024 0.000 0.990 161 T CA 1.039 63.139 62.100 0.001 0.000 0.897 161 T CB 0.412 69.282 68.868 0.002 0.000 1.111 161 T HN 0.697 nan 8.240 nan 0.000 0.529 162 Q N 1.225 121.054 119.800 0.047 0.000 2.456 162 Q HA 0.409 4.749 4.340 -0.000 0.000 0.252 162 Q C 0.590 176.691 176.000 0.169 0.000 1.042 162 Q CA -0.341 55.502 55.803 0.067 0.000 0.766 162 Q CB 2.273 31.020 28.738 0.016 0.000 1.196 162 Q HN 0.089 nan 8.270 nan 0.000 0.504 163 V N 2.527 122.557 119.914 0.193 0.000 2.688 163 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 163 V C 0.928 177.252 176.094 0.384 0.000 1.084 163 V CA 2.702 65.216 62.300 0.357 0.000 1.103 163 V CB -0.034 31.945 31.823 0.259 0.000 0.688 163 V HN 0.761 nan 8.190 nan 0.000 0.480 164 D N -1.320 119.148 120.400 0.114 0.000 2.369 164 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 164 D C 1.037 176.958 176.300 -0.633 0.000 1.077 164 D CA 0.653 54.627 54.000 -0.043 0.000 0.842 164 D CB -0.574 40.261 40.800 0.058 0.000 0.947 164 D HN 0.758 nan 8.370 nan 0.000 0.509 165 N N -0.195 118.054 118.700 -0.753 0.000 2.036 165 N HA -0.003 4.737 4.740 -0.000 0.000 0.228 165 N C 0.666 175.635 175.510 -0.902 0.000 1.368 165 N CA -0.582 51.880 53.050 -0.980 0.000 0.846 165 N CB -0.381 37.838 38.487 -0.447 0.000 1.145 165 N HN 0.102 nan 8.380 nan 0.000 0.502 166 F N 0.320 119.892 119.950 -0.631 0.000 2.494 166 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 166 F C 1.176 176.838 175.800 -0.230 0.000 1.106 166 F CA 0.003 57.814 58.000 -0.315 0.000 1.452 166 F CB -0.538 38.366 39.000 -0.160 0.000 1.085 166 F HN 0.242 nan 8.300 nan 0.000 0.569 167 W N -0.499 120.515 121.300 -0.476 0.000 3.177 167 W HA 0.421 5.080 4.660 -0.000 0.000 0.309 167 W C 0.912 177.387 176.519 -0.073 0.000 1.224 167 W CA -0.309 56.844 57.345 -0.320 0.000 1.718 167 W CB -0.784 28.343 29.460 -0.555 0.000 1.078 167 W HN 0.019 nan 8.180 nan 0.000 0.618 168 L N 0.233 121.310 121.223 -0.243 0.000 2.316 168 L HA 0.204 4.544 4.340 -0.000 0.000 0.207 168 L C 1.330 178.216 176.870 0.026 0.000 1.070 168 L CA 0.446 55.260 54.840 -0.042 0.000 0.820 168 L CB 0.370 42.334 42.059 -0.158 0.000 0.992 168 L HN -0.057 nan 8.230 nan 0.000 0.466 169 V N -0.289 119.609 119.914 -0.026 0.000 3.265 169 V HA 0.490 4.610 4.120 -0.000 0.000 0.346 169 V C 0.009 176.119 176.094 0.027 0.000 1.447 169 V CA 0.398 62.706 62.300 0.014 0.000 1.179 169 V CB 0.494 32.306 31.823 -0.018 0.000 1.103 169 V HN 0.492 nan 8.190 nan 0.000 0.530 170 G N 1.825 110.654 108.800 0.047 0.000 2.663 170 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 170 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 170 G C -2.098 172.838 174.900 0.060 0.000 1.288 170 G CA -0.061 45.077 45.100 0.063 0.000 0.836 170 G HN 0.132 nan 8.290 nan 0.000 0.584 171 P HA 0.215 nan 4.420 nan 0.000 0.255 171 P C 0.841 178.192 177.300 0.085 0.000 1.248 171 P CA 0.041 63.177 63.100 0.060 0.000 0.807 171 P CB 0.308 32.027 31.700 0.031 0.000 1.150 172 L N 1.113 122.419 121.223 0.138 0.000 2.410 172 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 172 L C 0.081 177.055 176.870 0.174 0.000 1.152 172 L CA 0.881 55.823 54.840 0.171 0.000 0.855 172 L CB -0.039 42.188 42.059 0.280 0.000 1.129 172 L HN -0.207 nan 8.230 nan 0.000 0.463 173 K N 6.104 126.588 120.400 0.139 0.000 2.509 173 K HA 0.630 4.950 4.320 -0.000 0.000 0.266 173 K C -1.399 175.241 176.600 0.066 0.000 0.987 173 K CA -0.624 55.741 56.287 0.130 0.000 0.868 173 K CB 2.486 35.032 32.500 0.077 0.000 1.421 173 K HN 0.696 nan 8.250 nan 0.000 0.444 174 I N -0.006 120.618 120.570 0.090 0.000 2.908 174 I HA 0.247 4.417 4.170 -0.000 0.000 0.300 174 I C -0.771 175.453 176.117 0.179 0.000 1.385 174 I CA -0.405 60.887 61.300 -0.013 0.000 1.004 174 I CB 2.443 40.266 38.000 -0.295 0.000 1.309 174 I HN 0.775 nan 8.210 nan 0.000 0.449 175 T N 2.214 116.847 114.554 0.132 0.000 2.918 175 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 175 T C -2.284 172.645 174.700 0.382 0.000 1.001 175 T CA -1.671 60.579 62.100 0.249 0.000 1.041 175 T CB 1.590 70.527 68.868 0.116 0.000 1.028 175 T HN 0.345 nan 8.240 nan 0.000 0.511 176 P HA -0.069 nan 4.420 nan 0.000 0.216 176 P C 1.739 179.204 177.300 0.275 0.000 1.150 176 P CA 0.454 63.833 63.100 0.464 0.000 0.837 176 P CB -0.117 31.766 31.700 0.304 0.000 0.786 177 V N -0.410 119.613 119.914 0.183 0.000 2.295 177 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 177 V C 2.472 178.626 176.094 0.099 0.000 1.049 177 V CA 1.896 64.270 62.300 0.123 0.000 1.024 177 V CB -1.222 30.650 31.823 0.081 0.000 0.648 177 V HN 0.160 nan 8.190 nan 0.000 0.447 178 Q N -0.770 119.073 119.800 0.071 0.000 2.170 178 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 178 Q C 2.343 178.349 176.000 0.011 0.000 0.976 178 Q CA 1.438 57.249 55.803 0.012 0.000 0.858 178 Q CB -0.093 28.604 28.738 -0.067 0.000 0.907 178 Q HN 0.662 nan 8.270 nan 0.000 0.433 179 E N -0.186 120.028 120.200 0.022 0.000 2.047 179 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 179 E C 2.163 178.852 176.600 0.149 0.000 0.987 179 E CA 1.661 58.075 56.400 0.023 0.000 0.799 179 E CB 0.009 29.657 29.700 -0.086 0.000 0.752 179 E HN 0.311 nan 8.360 nan 0.000 0.449 180 V N 1.246 121.257 119.914 0.162 0.000 2.407 180 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 180 V C 1.796 177.965 176.094 0.125 0.000 1.055 180 V CA 1.580 63.970 62.300 0.149 0.000 1.049 180 V CB -0.707 31.210 31.823 0.157 0.000 0.662 180 V HN 0.109 nan 8.190 nan 0.000 0.455 181 N N 0.158 118.928 118.700 0.117 0.000 2.244 181 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 181 N C 1.627 177.206 175.510 0.116 0.000 1.016 181 N CA 1.755 54.861 53.050 0.093 0.000 0.866 181 N CB -0.451 38.080 38.487 0.073 0.000 0.980 181 N HN 0.649 nan 8.380 nan 0.000 0.430 182 F N 1.743 121.706 119.950 0.022 0.000 2.113 182 F HA -0.040 4.486 4.527 -0.000 0.000 0.297 182 F C 2.230 178.046 175.800 0.026 0.000 1.103 182 F CA 1.258 59.291 58.000 0.054 0.000 1.248 182 F CB -0.200 38.870 39.000 0.118 0.000 0.999 182 F HN 0.010 nan 8.300 nan 0.000 0.475 183 A N -0.377 122.527 122.820 0.139 0.000 1.972 183 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 183 A C 1.849 179.317 177.584 -0.194 0.000 1.169 183 A CA 2.027 54.086 52.037 0.036 0.000 0.635 183 A CB -1.096 18.001 19.000 0.161 0.000 0.810 183 A HN 0.527 nan 8.150 nan 0.000 0.446 184 D N -0.288 120.053 120.400 -0.098 0.000 2.123 184 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 184 D C 1.324 177.542 176.300 -0.136 0.000 0.976 184 D CA 1.344 55.293 54.000 -0.085 0.000 0.831 184 D CB -0.172 40.642 40.800 0.023 0.000 0.974 184 D HN 0.316 nan 8.370 nan 0.000 0.469 185 D N -0.184 120.109 120.400 -0.179 0.000 2.092 185 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 185 D C 2.088 178.177 176.300 -0.351 0.000 0.994 185 D CA 0.623 54.495 54.000 -0.213 0.000 0.828 185 D CB -0.501 40.179 40.800 -0.199 0.000 0.963 185 D HN 0.208 nan 8.370 nan 0.000 0.450 186 L N 1.066 121.955 121.223 -0.557 0.000 2.012 186 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 186 L C 2.144 178.553 176.870 -0.768 0.000 1.073 186 L CA 1.982 56.464 54.840 -0.598 0.000 0.748 186 L CB -0.984 40.702 42.059 -0.622 0.000 0.891 186 L HN -0.003 nan 8.230 nan 0.000 0.431 187 A N -1.624 120.479 122.820 -1.196 0.000 1.978 187 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 187 A C 1.742 178.673 177.584 -1.088 0.000 1.170 187 A CA 1.986 52.989 52.037 -1.724 0.000 0.636 187 A CB -0.967 16.763 19.000 -2.116 0.000 0.810 187 A HN 0.743 nan 8.150 nan 0.000 0.448 188 H N -1.085 117.685 119.070 -0.502 0.000 2.549 188 H HA 0.180 4.736 4.556 0.001 0.000 0.279 188 H C 0.018 175.205 175.328 -0.234 0.000 1.018 188 H CA 0.089 55.953 56.048 -0.307 0.000 1.175 188 H CB 0.294 29.917 29.762 -0.230 0.000 1.485 188 H HN 0.440 nan 8.280 nan 0.000 0.543 189 N N 0.604 119.180 118.700 -0.206 0.000 2.747 189 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 189 N C 0.478 175.937 175.510 -0.084 0.000 1.107 189 N CA 0.580 53.549 53.050 -0.134 0.000 0.707 189 N CB -0.965 37.463 38.487 -0.098 0.000 1.054 189 N HN 0.555 nan 8.380 nan 0.000 0.555 190 R N -0.275 120.168 120.500 -0.096 0.000 2.312 190 R HA 0.249 4.589 4.340 -0.000 0.000 0.205 190 R C 0.807 177.065 176.300 -0.071 0.000 0.904 190 R CA -0.061 55.996 56.100 -0.072 0.000 1.052 190 R CB 0.407 30.666 30.300 -0.069 0.000 1.014 190 R HN 0.198 nan 8.270 nan 0.000 0.503 191 L N 2.799 123.980 121.223 -0.070 0.000 2.473 191 L HA 0.099 4.439 4.340 -0.000 0.000 0.268 191 L C -1.647 175.172 176.870 -0.084 0.000 1.215 191 L CA -1.491 53.330 54.840 -0.031 0.000 0.823 191 L CB 0.151 42.269 42.059 0.099 0.000 1.099 191 L HN -0.160 nan 8.230 nan 0.000 0.483 192 P HA 0.207 nan 4.420 nan 0.000 0.220 192 P C -1.081 175.827 177.300 -0.653 0.000 1.806 192 P CA 0.301 63.178 63.100 -0.371 0.000 0.976 192 P CB -0.371 31.117 31.700 -0.353 0.000 1.952 193 F N -0.261 119.668 119.950 -0.035 0.000 2.629 193 F HA 0.383 4.910 4.527 0.000 0.000 0.316 193 F C 0.937 176.712 175.800 -0.042 0.000 1.081 193 F CA -1.402 56.575 58.000 -0.039 0.000 0.954 193 F CB 1.725 40.696 39.000 -0.049 0.000 1.337 193 F HN -0.304 nan 8.300 nan 0.000 0.474 194 K N 1.433 121.935 120.400 0.170 0.000 2.518 194 K HA -0.024 4.296 4.320 -0.000 0.000 0.276 194 K C 0.862 177.499 176.600 0.060 0.000 0.974 194 K CA -0.069 56.266 56.287 0.080 0.000 0.986 194 K CB 0.507 33.041 32.500 0.056 0.000 0.901 194 K HN 0.542 nan 8.250 nan 0.000 0.497 195 L N 3.052 124.291 121.223 0.026 0.000 2.043 195 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 195 L C 2.242 179.109 176.870 -0.005 0.000 1.075 195 L CA 2.045 56.887 54.840 0.003 0.000 0.752 195 L CB -0.455 41.601 42.059 -0.005 0.000 0.891 195 L HN 0.779 nan 8.230 nan 0.000 0.432 196 E N -0.907 119.294 120.200 0.002 0.000 2.072 196 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 196 E C 1.968 178.556 176.600 -0.020 0.000 0.985 196 E CA 1.896 58.293 56.400 -0.005 0.000 0.801 196 E CB -0.562 29.142 29.700 0.006 0.000 0.750 196 E HN 0.543 nan 8.360 nan 0.000 0.452 197 T N 0.969 115.508 114.554 -0.024 0.000 2.653 197 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 197 T C 1.809 176.454 174.700 -0.092 0.000 1.035 197 T CA 1.953 64.010 62.100 -0.071 0.000 1.154 197 T CB -0.326 68.492 68.868 -0.083 0.000 0.862 197 T HN 0.335 nan 8.240 nan 0.000 0.441 198 Q N 0.221 119.984 119.800 -0.061 0.000 2.079 198 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 198 Q C 2.552 178.513 176.000 -0.066 0.000 0.974 198 Q CA 0.905 56.662 55.803 -0.077 0.000 0.840 198 Q CB -0.063 28.637 28.738 -0.063 0.000 0.898 198 Q HN 0.494 nan 8.270 nan 0.000 0.430 199 E N 1.008 121.179 120.200 -0.047 0.000 2.150 199 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 199 E C 1.711 178.304 176.600 -0.011 0.000 0.985 199 E CA 0.884 57.265 56.400 -0.031 0.000 0.814 199 E CB 0.028 29.716 29.700 -0.021 0.000 0.752 199 E HN 0.463 nan 8.360 nan 0.000 0.466 200 E N 0.382 120.570 120.200 -0.021 0.000 2.051 200 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 200 E C 2.243 178.839 176.600 -0.007 0.000 0.991 200 E CA 1.076 57.468 56.400 -0.013 0.000 0.799 200 E CB 0.111 29.795 29.700 -0.027 0.000 0.748 200 E HN 0.016 nan 8.360 nan 0.000 0.449 201 V N 1.575 121.470 119.914 -0.031 0.000 2.307 201 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 201 V C 2.093 178.209 176.094 0.038 0.000 1.045 201 V CA 1.632 63.919 62.300 -0.022 0.000 1.024 201 V CB -0.400 31.378 31.823 -0.074 0.000 0.651 201 V HN 0.196 nan 8.190 nan 0.000 0.449 202 K N 0.218 120.651 120.400 0.055 0.000 2.127 202 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 202 K C 2.172 178.871 176.600 0.165 0.000 1.047 202 K CA 1.697 58.058 56.287 0.123 0.000 0.927 202 K CB -0.288 32.247 32.500 0.058 0.000 0.716 202 K HN 0.434 nan 8.250 nan 0.000 0.450 203 K N 0.409 120.883 120.400 0.123 0.000 2.209 203 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 203 K C 1.930 178.603 176.600 0.122 0.000 1.048 203 K CA 1.201 57.580 56.287 0.153 0.000 0.940 203 K CB -0.046 32.505 32.500 0.086 0.000 0.729 203 K HN 0.165 nan 8.250 nan 0.000 0.451 204 M N 0.251 119.901 119.600 0.083 0.000 2.557 204 M HA -0.063 4.417 4.480 -0.000 0.000 0.259 204 M C 1.244 177.564 176.300 0.034 0.000 1.086 204 M CA 1.084 56.410 55.300 0.045 0.000 1.096 204 M CB 0.139 32.755 32.600 0.026 0.000 1.424 204 M HN 0.096 nan 8.290 nan 0.000 0.488 205 L N -0.305 120.968 121.223 0.084 0.000 2.693 205 L HA 0.225 4.565 4.340 -0.000 0.000 0.235 205 L C 0.235 177.059 176.870 -0.076 0.000 1.127 205 L CA -0.503 54.355 54.840 0.030 0.000 0.914 205 L CB 0.366 42.451 42.059 0.044 0.000 1.193 205 L HN 0.184 nan 8.230 nan 0.000 0.502 206 L N 2.040 123.165 121.223 -0.165 0.000 2.500 206 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 206 L C 0.772 177.457 176.870 -0.308 0.000 1.149 206 L CA 0.763 55.276 54.840 -0.544 0.000 0.897 206 L CB 0.374 42.129 42.059 -0.506 0.000 1.178 206 L HN 0.219 nan 8.230 nan 0.000 0.473 207 I N 1.106 121.502 120.570 -0.291 0.000 4.323 207 I HA 0.462 4.632 4.170 -0.000 0.000 0.328 207 I C 0.255 176.285 176.117 -0.145 0.000 1.310 207 I CA -0.381 60.833 61.300 -0.144 0.000 1.186 207 I CB 0.096 38.070 38.000 -0.044 0.000 1.130 207 I HN 0.546 nan 8.210 nan 0.000 0.411 208 K N 1.501 121.766 120.400 -0.224 0.000 2.569 208 K HA 0.429 4.749 4.320 -0.000 0.000 0.259 208 K C -1.635 174.814 176.600 -0.253 0.000 0.932 208 K CA -0.349 55.795 56.287 -0.238 0.000 0.833 208 K CB 2.089 34.396 32.500 -0.322 0.000 1.340 208 K HN 0.160 nan 8.250 nan 0.000 0.429 209 E N 2.304 122.378 120.200 -0.209 0.000 2.187 209 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 209 E C -1.210 175.291 176.600 -0.165 0.000 0.896 209 E CA -1.135 55.163 56.400 -0.171 0.000 0.766 209 E CB 2.362 31.985 29.700 -0.128 0.000 1.142 209 E HN 0.226 nan 8.360 nan 0.000 0.408 210 V N 2.799 122.623 119.914 -0.149 0.000 2.380 210 V HA 0.194 4.314 4.120 -0.000 0.000 0.272 210 V C -0.458 175.582 176.094 -0.089 0.000 1.011 210 V CA -1.064 61.152 62.300 -0.141 0.000 0.826 210 V CB 0.107 31.818 31.823 -0.187 0.000 1.040 210 V HN 0.872 nan 8.190 nan 0.000 0.441 211 N N 3.470 122.128 118.700 -0.070 0.000 2.671 211 N HA -0.212 4.528 4.740 -0.000 0.000 0.261 211 N C 1.185 176.678 175.510 -0.030 0.000 1.053 211 N CA 0.598 53.622 53.050 -0.044 0.000 0.732 211 N CB -0.874 37.590 38.487 -0.038 0.000 0.887 211 N HN 1.361 nan 8.380 nan 0.000 0.546 212 G N -1.722 107.061 108.800 -0.028 0.000 2.284 212 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.247 212 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.247 212 G C 0.188 175.088 174.900 0.000 0.000 1.012 212 G CA 0.404 45.498 45.100 -0.009 0.000 0.618 212 G HN 0.565 nan 8.290 nan 0.000 0.521 213 S N 0.682 116.375 115.700 -0.012 0.000 2.586 213 S HA 0.633 5.103 4.470 -0.000 0.000 0.274 213 S C 0.014 174.597 174.600 -0.028 0.000 1.281 213 S CA -0.254 57.948 58.200 0.003 0.000 1.035 213 S CB 1.788 64.988 63.200 -0.001 0.000 0.962 213 S HN 0.441 nan 8.310 nan 0.000 0.512 214 K N 1.760 122.163 120.400 0.005 0.000 2.292 214 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 214 K C -1.066 175.470 176.600 -0.107 0.000 0.940 214 K CA -0.317 55.917 56.287 -0.089 0.000 0.811 214 K CB 1.450 33.920 32.500 -0.051 0.000 1.120 214 K HN 0.503 nan 8.250 nan 0.000 0.428 215 I N 3.976 124.405 120.570 -0.236 0.000 2.312 215 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 215 I C -0.902 174.974 176.117 -0.401 0.000 1.008 215 I CA -0.730 60.474 61.300 -0.160 0.000 1.226 215 I CB 0.428 38.398 38.000 -0.050 0.000 1.371 215 I HN 0.429 nan 8.210 nan 0.000 0.468 216 Y N 5.425 125.416 120.300 -0.515 0.000 2.331 216 Y HA 0.762 5.312 4.550 -0.000 0.000 0.338 216 Y C 0.360 175.879 175.900 -0.634 0.000 0.992 216 Y CA -0.514 57.142 58.100 -0.741 0.000 1.121 216 Y CB 1.732 39.289 38.460 -1.506 0.000 1.184 216 Y HN 0.634 nan 8.280 nan 0.000 0.469 217 A N 2.737 125.437 122.820 -0.201 0.000 2.601 217 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 217 A C -1.868 175.699 177.584 -0.028 0.000 1.075 217 A CA -1.011 50.973 52.037 -0.089 0.000 0.671 217 A CB 1.839 20.921 19.000 0.136 0.000 1.277 217 A HN 0.466 nan 8.150 nan 0.000 0.417 218 K N 0.648 121.052 120.400 0.007 0.000 2.426 218 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 218 K C 0.042 176.678 176.600 0.060 0.000 0.936 218 K CA 0.280 56.570 56.287 0.005 0.000 0.801 218 K CB 1.556 34.032 32.500 -0.039 0.000 1.139 218 K HN 1.098 nan 8.250 nan 0.000 0.424 219 S N 1.615 117.357 115.700 0.071 0.000 2.645 219 S HA 0.830 5.300 4.470 -0.000 0.000 0.266 219 S C 0.227 174.924 174.600 0.162 0.000 1.258 219 S CA -0.253 58.023 58.200 0.127 0.000 0.990 219 S CB 1.299 64.563 63.200 0.106 0.000 0.967 219 S HN 0.749 nan 8.310 nan 0.000 0.556 220 G N -0.303 108.656 108.800 0.265 0.000 2.746 220 G HA2 0.500 4.460 3.960 -0.000 0.000 0.297 220 G HA3 0.500 4.460 3.960 -0.000 0.000 0.297 220 G C -2.193 172.975 174.900 0.447 0.000 1.426 220 G CA -0.588 44.732 45.100 0.366 0.000 0.989 220 G HN 0.731 nan 8.290 nan 0.000 0.520 221 W N 2.581 124.018 121.300 0.228 0.000 2.680 221 W HA 0.516 5.176 4.660 0.000 0.000 0.305 221 W C -0.072 176.561 176.519 0.190 0.000 1.033 221 W CA -1.681 55.766 57.345 0.171 0.000 1.242 221 W CB 1.253 30.779 29.460 0.110 0.000 1.138 221 W HN 0.911 nan 8.180 nan 0.000 0.358 222 G N 4.782 113.921 108.800 0.564 0.000 2.519 222 G HA2 0.320 4.280 3.960 -0.000 0.000 0.306 222 G HA3 0.320 4.280 3.960 -0.000 0.000 0.306 222 G C 0.588 175.697 174.900 0.348 0.000 0.965 222 G CA -0.256 45.077 45.100 0.388 0.000 1.291 222 G HN 0.483 nan 8.290 nan 0.000 0.450 223 M N 2.433 122.149 119.600 0.194 0.000 2.334 223 M HA 0.095 4.575 4.480 -0.000 0.000 0.266 223 M C 2.741 179.094 176.300 0.089 0.000 1.082 223 M CA 0.967 56.327 55.300 0.099 0.000 1.141 223 M CB -0.094 32.439 32.600 -0.112 0.000 1.380 223 M HN 0.548 nan 8.290 nan 0.000 0.440 224 G N 1.732 110.579 108.800 0.078 0.000 2.764 224 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 224 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 224 G C 0.719 175.666 174.900 0.079 0.000 1.259 224 G CA 1.350 46.487 45.100 0.063 0.000 0.793 224 G HN 0.424 nan 8.290 nan 0.000 0.633 225 V N -1.485 118.492 119.914 0.105 0.000 3.061 225 V HA 0.427 4.547 4.120 -0.000 0.000 0.306 225 V C 0.004 176.161 176.094 0.106 0.000 1.118 225 V CA 0.268 62.633 62.300 0.108 0.000 1.231 225 V CB 0.485 32.392 31.823 0.141 0.000 0.956 225 V HN 0.299 nan 8.190 nan 0.000 0.499 226 T N 4.916 119.524 114.554 0.090 0.000 2.840 226 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 226 T C -1.900 172.849 174.700 0.082 0.000 0.991 226 T CA -0.530 61.619 62.100 0.081 0.000 0.964 226 T CB 1.301 70.205 68.868 0.061 0.000 0.954 226 T HN 1.015 nan 8.240 nan 0.000 0.438 227 P HA 0.284 nan 4.420 nan 0.000 0.274 227 P C -0.554 176.805 177.300 0.098 0.000 1.256 227 P CA -0.720 62.427 63.100 0.079 0.000 0.795 227 P CB 0.828 32.562 31.700 0.057 0.000 1.038 228 Q N -0.434 119.432 119.800 0.111 0.000 2.392 228 Q HA 0.325 4.665 4.340 -0.000 0.000 0.262 228 Q C -0.291 175.740 176.000 0.053 0.000 1.003 228 Q CA -0.309 55.589 55.803 0.158 0.000 0.888 228 Q CB 1.057 29.960 28.738 0.275 0.000 1.260 228 Q HN 0.266 nan 8.270 nan 0.000 0.435 229 V N 1.055 121.006 119.914 0.063 0.000 2.628 229 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 229 V C -0.384 175.608 176.094 -0.170 0.000 1.045 229 V CA -0.289 61.914 62.300 -0.162 0.000 0.905 229 V CB 1.718 33.408 31.823 -0.221 0.000 0.997 229 V HN 0.814 nan 8.190 nan 0.000 0.436 230 G N 4.652 113.225 108.800 -0.380 0.000 2.452 230 G HA2 0.654 4.614 3.960 -0.000 0.000 0.324 230 G HA3 0.654 4.614 3.960 -0.000 0.000 0.324 230 G C -1.886 172.828 174.900 -0.311 0.000 1.214 230 G CA -0.598 44.314 45.100 -0.313 0.000 0.947 230 G HN 0.737 nan 8.290 nan 0.000 0.478 231 W N 0.506 121.789 121.300 -0.027 0.000 3.032 231 W HA 0.625 5.284 4.660 -0.001 0.000 0.335 231 W C -1.052 175.494 176.519 0.044 0.000 1.154 231 W CA -0.853 56.509 57.345 0.029 0.000 1.204 231 W CB 2.775 32.280 29.460 0.074 0.000 1.416 231 W HN 0.442 nan 8.180 nan 0.000 0.521 232 L N 2.988 124.447 121.223 0.395 0.000 2.504 232 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 232 L C -0.784 176.329 176.870 0.405 0.000 0.975 232 L CA 0.006 55.043 54.840 0.329 0.000 0.864 232 L CB 1.446 43.651 42.059 0.242 0.000 1.212 232 L HN 0.298 nan 8.230 nan 0.000 0.416 233 T N 3.153 117.841 114.554 0.223 0.000 2.829 233 T HA 0.969 5.319 4.350 -0.000 0.000 0.280 233 T C 0.015 174.606 174.700 -0.182 0.000 0.999 233 T CA -0.050 62.073 62.100 0.038 0.000 0.983 233 T CB 1.752 70.665 68.868 0.075 0.000 0.968 233 T HN 0.914 nan 8.240 nan 0.000 0.446 234 G N 1.303 109.753 108.800 -0.583 0.000 2.356 234 G HA2 0.556 4.516 3.960 -0.000 0.000 0.281 234 G HA3 0.556 4.516 3.960 -0.000 0.000 0.281 234 G C -2.449 172.169 174.900 -0.471 0.000 1.246 234 G CA -0.573 44.207 45.100 -0.532 0.000 0.889 234 G HN 0.882 nan 8.290 nan 0.000 0.486 235 W N -1.228 119.893 121.300 -0.299 0.000 3.137 235 W HA 0.735 5.395 4.660 0.000 0.000 0.324 235 W C -1.436 175.277 176.519 0.324 0.000 1.253 235 W CA -1.358 55.992 57.345 0.008 0.000 1.183 235 W CB 1.217 30.655 29.460 -0.036 0.000 1.424 235 W HN 0.449 nan 8.180 nan 0.000 0.566 236 V N 2.050 122.263 119.914 0.497 0.000 2.427 236 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 236 V C -0.291 176.033 176.094 0.383 0.000 1.034 236 V CA -0.645 61.856 62.300 0.335 0.000 0.893 236 V CB 1.304 33.285 31.823 0.264 0.000 0.982 236 V HN 0.632 nan 8.190 nan 0.000 0.452 237 E N 4.168 124.572 120.200 0.339 0.000 2.081 237 E HA 0.334 4.684 4.350 -0.000 0.000 0.276 237 E C -0.482 176.230 176.600 0.187 0.000 0.950 237 E CA -0.469 56.120 56.400 0.315 0.000 0.776 237 E CB 0.956 30.886 29.700 0.383 0.000 1.094 237 E HN 0.696 nan 8.360 nan 0.000 0.402 238 Q N 1.928 121.817 119.800 0.149 0.000 2.312 238 Q HA 0.252 4.592 4.340 -0.000 0.000 0.236 238 Q C 1.142 177.191 176.000 0.082 0.000 0.965 238 Q CA 0.135 55.997 55.803 0.099 0.000 0.894 238 Q CB 1.307 30.099 28.738 0.089 0.000 1.225 238 Q HN 0.780 nan 8.270 nan 0.000 0.478 239 A N 2.254 125.109 122.820 0.058 0.000 1.940 239 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 239 A C 1.381 178.994 177.584 0.048 0.000 1.190 239 A CA 2.452 54.517 52.037 0.047 0.000 0.647 239 A CB -0.977 18.042 19.000 0.032 0.000 0.821 239 A HN 0.943 nan 8.150 nan 0.000 0.457 240 N N -1.770 116.959 118.700 0.049 0.000 2.515 240 N HA 0.332 5.072 4.740 -0.000 0.000 0.191 240 N C 0.982 176.522 175.510 0.052 0.000 1.182 240 N CA 1.250 54.327 53.050 0.045 0.000 0.879 240 N CB 0.081 38.594 38.487 0.042 0.000 0.984 240 N HN 0.786 nan 8.380 nan 0.000 0.453 241 G N -0.247 108.591 108.800 0.063 0.000 2.241 241 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.244 241 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.244 241 G C 0.039 174.984 174.900 0.076 0.000 0.998 241 G CA 0.109 45.248 45.100 0.065 0.000 0.621 241 G HN 0.563 nan 8.290 nan 0.000 0.519 242 K N 1.310 121.760 120.400 0.084 0.000 2.448 242 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 242 K C 0.023 176.701 176.600 0.129 0.000 1.009 242 K CA 0.304 56.653 56.287 0.102 0.000 0.995 242 K CB 0.148 32.704 32.500 0.093 0.000 0.917 242 K HN 0.269 nan 8.250 nan 0.000 0.481 243 K N 4.245 124.725 120.400 0.134 0.000 2.274 243 K HA 0.348 4.668 4.320 -0.000 0.000 0.262 243 K C -0.968 175.748 176.600 0.193 0.000 0.961 243 K CA -0.603 55.769 56.287 0.141 0.000 0.833 243 K CB 1.285 33.699 32.500 -0.144 0.000 1.102 243 K HN 0.357 nan 8.250 nan 0.000 0.436 244 I N 5.366 126.095 120.570 0.265 0.000 2.428 244 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 244 I C -2.393 173.945 176.117 0.368 0.000 1.040 244 I CA -2.265 59.199 61.300 0.273 0.000 1.171 244 I CB 1.143 39.288 38.000 0.242 0.000 1.312 244 I HN 0.361 nan 8.210 nan 0.000 0.470 245 P HA 0.391 nan 4.420 nan 0.000 0.274 245 P C -0.927 176.558 177.300 0.309 0.000 1.231 245 P CA -0.162 63.090 63.100 0.254 0.000 0.790 245 P CB 0.540 32.327 31.700 0.144 0.000 0.951 246 F N -1.908 118.194 119.950 0.252 0.000 2.662 246 F HA 0.818 5.345 4.527 -0.000 0.000 0.312 246 F C -0.989 174.956 175.800 0.240 0.000 1.113 246 F CA -1.188 56.946 58.000 0.224 0.000 0.951 246 F CB 1.289 40.410 39.000 0.201 0.000 1.344 246 F HN 0.237 nan 8.300 nan 0.000 0.462 247 S N 1.990 117.986 115.700 0.494 0.000 2.649 247 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 247 S C -1.922 172.965 174.600 0.479 0.000 1.176 247 S CA -0.572 57.898 58.200 0.450 0.000 0.988 247 S CB 1.146 64.568 63.200 0.371 0.000 1.071 247 S HN 1.047 nan 8.310 nan 0.000 0.478 248 L N 5.123 126.637 121.223 0.485 0.000 2.307 248 L HA 0.733 5.073 4.340 -0.000 0.000 0.282 248 L C -0.498 176.490 176.870 0.196 0.000 1.051 248 L CA -0.172 54.868 54.840 0.333 0.000 0.804 248 L CB 1.180 43.390 42.059 0.252 0.000 1.197 248 L HN 0.741 nan 8.230 nan 0.000 0.431 249 N N 5.256 123.958 118.700 0.003 0.000 2.454 249 N HA 0.507 5.247 4.740 -0.000 0.000 0.291 249 N C -1.803 173.511 175.510 -0.325 0.000 1.079 249 N CA -0.389 52.404 53.050 -0.428 0.000 0.893 249 N CB 1.660 39.715 38.487 -0.720 0.000 1.512 249 N HN 0.613 nan 8.380 nan 0.000 0.497 250 L N 0.198 121.192 121.223 -0.380 0.000 2.397 250 L HA 0.697 5.036 4.340 -0.000 0.000 0.251 250 L C -0.096 176.576 176.870 -0.330 0.000 1.064 250 L CA -0.967 53.728 54.840 -0.242 0.000 0.859 250 L CB 0.654 42.695 42.059 -0.031 0.000 1.468 250 L HN 0.454 nan 8.230 nan 0.000 0.411 251 E N 1.302 121.374 120.200 -0.212 0.000 2.194 251 E HA 0.388 4.738 4.350 -0.000 0.000 0.284 251 E C -0.982 175.520 176.600 -0.164 0.000 1.035 251 E CA -0.655 55.642 56.400 -0.171 0.000 0.836 251 E CB 0.729 30.373 29.700 -0.094 0.000 1.070 251 E HN 0.520 nan 8.360 nan 0.000 0.401 252 M N 3.855 123.341 119.600 -0.190 0.000 2.249 252 M HA 0.309 4.789 4.480 -0.000 0.000 0.351 252 M C -0.123 176.166 176.300 -0.018 0.000 1.180 252 M CA -0.136 55.036 55.300 -0.213 0.000 1.127 252 M CB 1.000 33.320 32.600 -0.467 0.000 1.546 252 M HN 0.394 nan 8.290 nan 0.000 0.461 253 K N 0.740 121.143 120.400 0.006 0.000 2.400 253 K HA 0.601 4.921 4.320 -0.000 0.000 0.246 253 K C -0.152 176.521 176.600 0.121 0.000 0.995 253 K CA -0.698 55.628 56.287 0.065 0.000 0.840 253 K CB 0.603 33.119 32.500 0.027 0.000 1.293 253 K HN 0.691 nan 8.250 nan 0.000 0.445 254 E N -0.182 120.090 120.200 0.119 0.000 2.414 254 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 254 E C 0.960 177.619 176.600 0.098 0.000 1.000 254 E CA 0.323 56.800 56.400 0.128 0.000 0.914 254 E CB -0.521 29.232 29.700 0.088 0.000 0.948 254 E HN 0.793 nan 8.360 nan 0.000 0.444 255 G N 1.611 110.482 108.800 0.118 0.000 2.176 255 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 255 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 255 G C 0.392 175.332 174.900 0.068 0.000 1.024 255 G CA 0.493 45.644 45.100 0.085 0.000 0.755 255 G HN 0.660 nan 8.290 nan 0.000 0.507 256 M N 1.007 120.658 119.600 0.085 0.000 2.188 256 M HA 0.421 4.901 4.480 -0.000 0.000 0.357 256 M C 0.895 177.231 176.300 0.061 0.000 1.204 256 M CA -0.285 55.019 55.300 0.006 0.000 1.095 256 M CB 1.655 34.193 32.600 -0.102 0.000 1.604 256 M HN 0.241 nan 8.290 nan 0.000 0.464 257 S N 1.745 117.453 115.700 0.012 0.000 2.580 257 S HA 0.295 4.765 4.470 -0.000 0.000 0.274 257 S C 1.333 175.903 174.600 -0.049 0.000 1.329 257 S CA -0.162 58.068 58.200 0.050 0.000 1.036 257 S CB 1.190 64.396 63.200 0.011 0.000 0.919 257 S HN 0.868 nan 8.310 nan 0.000 0.515 258 G N 2.032 110.873 108.800 0.069 0.000 2.498 258 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 258 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 258 G C 1.559 176.387 174.900 -0.119 0.000 1.119 258 G CA 0.921 45.980 45.100 -0.068 0.000 0.766 258 G HN 0.997 nan 8.290 nan 0.000 0.552 259 S N 0.958 116.610 115.700 -0.080 0.000 2.522 259 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 259 S C 2.277 176.769 174.600 -0.180 0.000 0.986 259 S CA 0.958 59.093 58.200 -0.108 0.000 0.929 259 S CB -0.365 62.797 63.200 -0.063 0.000 0.769 259 S HN 0.431 nan 8.310 nan 0.000 0.529 260 I N 0.890 121.342 120.570 -0.198 0.000 2.423 260 I HA -0.052 4.118 4.170 -0.000 0.000 0.254 260 I C 2.405 178.337 176.117 -0.309 0.000 1.151 260 I CA 1.000 62.153 61.300 -0.245 0.000 1.421 260 I CB -0.814 37.044 38.000 -0.236 0.000 1.079 260 I HN 0.112 nan 8.210 nan 0.000 0.431 261 R N 1.254 121.580 120.500 -0.291 0.000 2.083 261 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 261 R C 2.086 178.176 176.300 -0.349 0.000 1.137 261 R CA 2.090 58.023 56.100 -0.278 0.000 0.951 261 R CB -0.791 29.392 30.300 -0.196 0.000 0.851 261 R HN 0.482 nan 8.270 nan 0.000 0.434 262 N N 0.431 118.884 118.700 -0.412 0.000 2.106 262 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 262 N C 1.505 176.394 175.510 -1.036 0.000 1.029 262 N CA 1.188 53.771 53.050 -0.780 0.000 0.848 262 N CB -0.065 38.068 38.487 -0.590 0.000 1.007 262 N HN 0.256 nan 8.380 nan 0.000 0.423 263 E N 0.438 120.289 120.200 -0.581 0.000 2.058 263 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 263 E C 1.812 178.141 176.600 -0.451 0.000 0.997 263 E CA 0.911 57.060 56.400 -0.418 0.000 0.801 263 E CB -0.126 29.413 29.700 -0.268 0.000 0.746 263 E HN 0.354 nan 8.360 nan 0.000 0.450 264 I N 0.674 120.965 120.570 -0.466 0.000 2.226 264 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 264 I C 2.314 178.173 176.117 -0.430 0.000 1.100 264 I CA 1.069 62.072 61.300 -0.494 0.000 1.374 264 I CB -0.371 37.234 38.000 -0.657 0.000 1.057 264 I HN 0.146 nan 8.210 nan 0.000 0.413 265 T N 0.146 114.427 114.554 -0.455 0.000 2.708 265 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 265 T C 1.779 176.296 174.700 -0.306 0.000 1.037 265 T CA 1.591 63.449 62.100 -0.403 0.000 1.146 265 T CB -0.503 68.076 68.868 -0.481 0.000 0.865 265 T HN 0.346 nan 8.240 nan 0.000 0.435 266 Y N 1.397 121.521 120.300 -0.294 0.000 2.200 266 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 266 Y C 2.745 178.486 175.900 -0.264 0.000 1.137 266 Y CA 0.440 58.385 58.100 -0.259 0.000 1.163 266 Y CB -0.190 38.143 38.460 -0.212 0.000 0.988 266 Y HN 0.087 nan 8.280 nan 0.000 0.518 267 K N 0.210 120.483 120.400 -0.212 0.000 2.074 267 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 267 K C 2.236 178.689 176.600 -0.244 0.000 1.048 267 K CA 1.756 57.792 56.287 -0.418 0.000 0.926 267 K CB -0.304 31.602 32.500 -0.990 0.000 0.713 267 K HN 0.191 nan 8.250 nan 0.000 0.444 268 S N 1.470 117.087 115.700 -0.139 0.000 2.345 268 S HA -0.060 4.410 4.470 -0.000 0.000 0.220 268 S C 2.038 176.604 174.600 -0.058 0.000 1.031 268 S CA 0.963 59.181 58.200 0.031 0.000 0.996 268 S CB -0.237 62.989 63.200 0.045 0.000 0.882 268 S HN 0.179 nan 8.310 nan 0.000 0.445 269 L N 1.402 122.564 121.223 -0.101 0.000 2.079 269 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 269 L C 2.710 179.545 176.870 -0.059 0.000 1.081 269 L CA 1.380 56.166 54.840 -0.090 0.000 0.752 269 L CB -0.495 41.495 42.059 -0.115 0.000 0.896 269 L HN 0.395 nan 8.230 nan 0.000 0.433 270 E N 0.466 120.635 120.200 -0.051 0.000 2.047 270 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 270 E C 2.043 178.644 176.600 0.003 0.000 0.987 270 E CA 1.011 57.392 56.400 -0.031 0.000 0.799 270 E CB -0.102 29.570 29.700 -0.046 0.000 0.752 270 E HN 0.427 nan 8.360 nan 0.000 0.449 271 N N 0.712 119.432 118.700 0.033 0.000 2.137 271 N HA -0.190 4.549 4.740 -0.000 0.000 0.190 271 N C 1.807 177.349 175.510 0.053 0.000 1.017 271 N CA 1.008 54.121 53.050 0.104 0.000 0.859 271 N CB -0.094 38.515 38.487 0.204 0.000 1.002 271 N HN 0.243 nan 8.380 nan 0.000 0.428 272 L N -0.222 120.942 121.223 -0.097 0.000 2.591 272 L HA 0.148 4.488 4.340 -0.000 0.000 0.228 272 L C 1.230 178.032 176.870 -0.114 0.000 1.133 272 L CA 0.388 55.073 54.840 -0.260 0.000 0.880 272 L CB -0.166 41.716 42.059 -0.295 0.000 1.033 272 L HN 0.253 nan 8.230 nan 0.000 0.450 273 G N 0.377 109.161 108.800 -0.027 0.000 2.176 273 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 273 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 273 G C 0.726 175.628 174.900 0.004 0.000 1.024 273 G CA 0.459 45.562 45.100 0.005 0.000 0.755 273 G HN 0.396 nan 8.290 nan 0.000 0.507 274 I N -0.241 120.326 120.570 -0.006 0.000 2.585 274 I HA 0.218 4.388 4.170 -0.000 0.000 0.254 274 I C 1.806 177.935 176.117 0.020 0.000 1.129 274 I CA 1.140 62.452 61.300 0.020 0.000 1.455 274 I CB -0.158 37.860 38.000 0.029 0.000 1.111 274 I HN 0.530 nan 8.210 nan 0.000 0.433 275 I N 0.000 120.566 120.570 -0.007 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 275 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494