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 3glf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.184 0.000 1.302 2 I N 5.249 125.785 120.570 -0.057 0.000 2.471 2 I HA 0.115 4.285 4.170 -0.000 0.000 0.294 2 I C 0.370 176.484 176.117 -0.005 0.000 1.123 2 I CA 0.204 61.487 61.300 -0.027 0.000 1.336 2 I CB 0.074 38.065 38.000 -0.015 0.000 1.430 2 I HN 0.609 nan 8.210 nan 0.000 0.533 3 R N 6.608 127.104 120.500 -0.006 0.000 2.441 3 R HA 0.702 5.042 4.340 -0.000 0.000 0.284 3 R C -0.732 175.564 176.300 -0.007 0.000 1.070 3 R CA -0.424 55.685 56.100 0.016 0.000 1.047 3 R CB 1.097 31.406 30.300 0.015 0.000 1.016 3 R HN 0.525 nan 8.270 nan 0.000 0.477 4 L N 1.801 123.051 121.223 0.045 0.000 2.415 4 L HA 0.461 4.801 4.340 -0.000 0.000 0.256 4 L C -1.238 175.755 176.870 0.206 0.000 1.010 4 L CA -1.144 53.725 54.840 0.047 0.000 0.826 4 L CB 1.714 43.827 42.059 0.090 0.000 1.405 4 L HN 0.407 nan 8.230 nan 0.000 0.410 5 Y N 0.939 121.281 120.300 0.069 0.000 2.352 5 Y HA 0.325 4.874 4.550 -0.001 0.000 0.326 5 Y C -1.672 174.279 175.900 0.086 0.000 1.166 5 Y CA -2.780 55.371 58.100 0.084 0.000 1.182 5 Y CB 0.624 39.141 38.460 0.095 0.000 1.216 5 Y HN 0.348 nan 8.280 nan 0.000 0.474 6 P HA -0.139 nan 4.420 nan 0.000 0.218 6 P C 0.852 178.232 177.300 0.134 0.000 1.149 6 P CA 1.776 64.975 63.100 0.166 0.000 0.817 6 P CB 0.329 32.122 31.700 0.155 0.000 0.785 7 E N 0.615 120.907 120.200 0.154 0.000 2.023 7 E HA -0.249 4.100 4.350 -0.000 0.000 0.196 7 E C 2.001 178.643 176.600 0.070 0.000 1.003 7 E CA 1.065 57.515 56.400 0.084 0.000 0.809 7 E CB -1.145 28.594 29.700 0.065 0.000 0.755 7 E HN 0.355 nan 8.360 nan 0.000 0.449 8 Q N 0.495 120.354 119.800 0.099 0.000 2.297 8 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 8 Q C 2.223 178.255 176.000 0.053 0.000 0.981 8 Q CA 0.756 56.598 55.803 0.065 0.000 0.876 8 Q CB -0.206 28.567 28.738 0.058 0.000 0.921 8 Q HN 0.214 nan 8.270 nan 0.000 0.446 9 L N 0.881 122.142 121.223 0.064 0.000 1.989 9 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 9 L C 2.033 178.912 176.870 0.015 0.000 1.071 9 L CA 1.740 56.607 54.840 0.046 0.000 0.749 9 L CB -0.239 41.843 42.059 0.039 0.000 0.890 9 L HN 0.058 nan 8.230 nan 0.000 0.431 10 R N 0.118 120.621 120.500 0.005 0.000 2.174 10 R HA -0.197 4.143 4.340 -0.000 0.000 0.253 10 R C 2.109 178.408 176.300 -0.002 0.000 1.165 10 R CA 1.486 57.580 56.100 -0.010 0.000 0.984 10 R CB -1.673 28.622 30.300 -0.009 0.000 0.873 10 R HN 0.598 nan 8.270 nan 0.000 0.456 11 A N 0.217 123.043 122.820 0.011 0.000 1.935 11 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 11 A C 1.963 179.562 177.584 0.025 0.000 1.178 11 A CA 0.926 52.972 52.037 0.015 0.000 0.640 11 A CB -0.102 18.907 19.000 0.015 0.000 0.825 11 A HN 0.244 nan 8.150 nan 0.000 0.447 12 Q N -0.516 119.307 119.800 0.037 0.000 2.280 12 Q HA 0.314 4.653 4.340 -0.000 0.000 0.201 12 Q C 1.048 177.103 176.000 0.091 0.000 0.890 12 Q CA 0.311 56.149 55.803 0.059 0.000 0.947 12 Q CB -0.153 28.625 28.738 0.066 0.000 1.081 12 Q HN 0.625 nan 8.270 nan 0.000 0.502 13 L N -1.169 120.086 121.223 0.053 0.000 2.556 13 L HA 0.218 4.558 4.340 -0.000 0.000 0.226 13 L C 1.171 178.061 176.870 0.033 0.000 1.089 13 L CA -0.036 54.826 54.840 0.037 0.000 0.864 13 L CB -0.001 42.003 42.059 -0.092 0.000 1.067 13 L HN 0.165 nan 8.230 nan 0.000 0.477 14 N N 0.342 119.058 118.700 0.026 0.000 2.124 14 N HA -0.121 4.618 4.740 -0.000 0.000 0.188 14 N C 1.638 177.171 175.510 0.039 0.000 1.045 14 N CA 0.875 53.941 53.050 0.027 0.000 0.846 14 N CB -0.038 38.460 38.487 0.018 0.000 1.020 14 N HN 0.068 nan 8.380 nan 0.000 0.432 15 E N 0.211 120.434 120.200 0.037 0.000 2.094 15 E HA -0.129 4.220 4.350 -0.000 0.000 0.232 15 E C 0.685 177.314 176.600 0.048 0.000 1.055 15 E CA 1.417 57.839 56.400 0.037 0.000 0.923 15 E CB -0.861 28.860 29.700 0.034 0.000 0.815 15 E HN 0.372 nan 8.360 nan 0.000 0.502 16 G N -0.538 108.300 108.800 0.063 0.000 2.719 16 G HA2 0.491 4.451 3.960 -0.000 0.000 0.298 16 G HA3 0.491 4.451 3.960 -0.000 0.000 0.298 16 G C -1.049 173.923 174.900 0.119 0.000 1.433 16 G CA -0.739 44.405 45.100 0.074 0.000 1.034 16 G HN -0.009 nan 8.290 nan 0.000 0.517 17 L N 1.155 122.461 121.223 0.140 0.000 2.467 17 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 17 L C 1.033 177.971 176.870 0.114 0.000 1.205 17 L CA 0.319 55.290 54.840 0.219 0.000 0.828 17 L CB 0.603 42.787 42.059 0.210 0.000 1.101 17 L HN 0.425 nan 8.230 nan 0.000 0.479 18 R N 0.783 121.282 120.500 -0.003 0.000 2.744 18 R HA 0.502 4.841 4.340 -0.000 0.000 0.279 18 R C 0.600 176.746 176.300 -0.257 0.000 0.977 18 R CA -0.434 55.553 56.100 -0.188 0.000 0.906 18 R CB 1.656 31.784 30.300 -0.286 0.000 1.197 18 R HN 0.736 nan 8.270 nan 0.000 0.463 19 A N 1.449 124.180 122.820 -0.148 0.000 2.032 19 A HA -0.083 4.236 4.320 -0.000 0.000 0.221 19 A C 0.724 178.230 177.584 -0.129 0.000 1.165 19 A CA 2.047 54.028 52.037 -0.092 0.000 0.645 19 A CB -0.068 18.890 19.000 -0.071 0.000 0.807 19 A HN 0.597 nan 8.150 nan 0.000 0.453 20 A N -1.072 121.590 122.820 -0.264 0.000 2.457 20 A HA 0.597 4.917 4.320 -0.000 0.000 0.283 20 A C -1.326 176.068 177.584 -0.317 0.000 1.166 20 A CA -0.438 51.481 52.037 -0.197 0.000 0.740 20 A CB 0.442 19.371 19.000 -0.117 0.000 1.181 20 A HN 0.207 nan 8.150 nan 0.000 0.446 21 Y N 2.364 122.676 120.300 0.020 0.000 2.454 21 Y HA 0.432 4.981 4.550 -0.001 0.000 0.345 21 Y C 0.059 175.995 175.900 0.059 0.000 0.970 21 Y CA -0.388 57.729 58.100 0.028 0.000 1.204 21 Y CB 1.303 39.771 38.460 0.013 0.000 1.122 21 Y HN 0.544 nan 8.280 nan 0.000 0.514 22 L N 6.054 127.400 121.223 0.206 0.000 2.272 22 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 22 L C -0.680 176.302 176.870 0.187 0.000 1.045 22 L CA -0.306 54.651 54.840 0.196 0.000 0.842 22 L CB 0.557 42.740 42.059 0.208 0.000 1.224 22 L HN 0.530 nan 8.230 nan 0.000 0.430 23 L N 5.867 127.187 121.223 0.161 0.000 2.353 23 L HA 0.406 4.745 4.340 -0.000 0.000 0.269 23 L C -0.396 176.541 176.870 0.111 0.000 1.085 23 L CA -0.091 54.826 54.840 0.128 0.000 0.938 23 L CB 0.331 42.450 42.059 0.101 0.000 1.312 23 L HN 0.467 nan 8.230 nan 0.000 0.429 24 L N 2.390 123.682 121.223 0.115 0.000 2.309 24 L HA 0.922 5.262 4.340 -0.000 0.000 0.282 24 L C 0.619 177.530 176.870 0.069 0.000 1.036 24 L CA -0.396 54.499 54.840 0.093 0.000 0.806 24 L CB 1.576 43.695 42.059 0.100 0.000 1.220 24 L HN 0.593 nan 8.230 nan 0.000 0.429 25 G N 1.886 110.714 108.800 0.047 0.000 2.317 25 G HA2 0.119 4.078 3.960 -0.000 0.000 0.293 25 G HA3 0.119 4.078 3.960 -0.000 0.000 0.293 25 G C -0.652 174.253 174.900 0.009 0.000 1.287 25 G CA 0.009 45.123 45.100 0.025 0.000 0.850 25 G HN 0.615 nan 8.290 nan 0.000 0.515 26 N N -1.231 117.461 118.700 -0.013 0.000 2.266 26 N HA 0.125 4.864 4.740 -0.000 0.000 0.217 26 N C -0.177 175.301 175.510 -0.052 0.000 1.211 26 N CA 0.415 53.451 53.050 -0.024 0.000 0.881 26 N CB 0.663 39.138 38.487 -0.020 0.000 1.153 26 N HN 0.464 nan 8.380 nan 0.000 0.489 27 D N 1.577 121.937 120.400 -0.067 0.000 2.317 27 D HA 0.168 4.808 4.640 -0.000 0.000 0.252 27 D C -1.572 174.685 176.300 -0.071 0.000 1.174 27 D CA -1.652 52.291 54.000 -0.096 0.000 0.866 27 D CB 1.995 42.714 40.800 -0.135 0.000 1.127 27 D HN 0.001 nan 8.370 nan 0.000 0.467 28 P HA -0.107 nan 4.420 nan 0.000 0.218 28 P C 1.503 178.781 177.300 -0.038 0.000 1.149 28 P CA 0.449 63.515 63.100 -0.058 0.000 0.817 28 P CB 0.224 31.878 31.700 -0.075 0.000 0.785 29 L N -1.358 119.841 121.223 -0.041 0.000 2.131 29 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 29 L C 2.033 178.915 176.870 0.020 0.000 1.087 29 L CA 1.641 56.477 54.840 -0.007 0.000 0.767 29 L CB -1.091 40.971 42.059 0.005 0.000 0.917 29 L HN -0.174 nan 8.230 nan 0.000 0.441 30 L N -1.229 120.001 121.223 0.013 0.000 2.240 30 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 30 L C 2.366 179.255 176.870 0.033 0.000 1.106 30 L CA 0.521 55.387 54.840 0.043 0.000 0.793 30 L CB -0.507 41.569 42.059 0.028 0.000 0.927 30 L HN 0.316 nan 8.230 nan 0.000 0.446 31 L N -0.666 120.565 121.223 0.014 0.000 1.937 31 L HA -0.205 4.134 4.340 -0.000 0.000 0.213 31 L C 2.879 179.758 176.870 0.016 0.000 1.077 31 L CA 1.227 56.078 54.840 0.019 0.000 0.758 31 L CB -0.705 41.361 42.059 0.012 0.000 0.888 31 L HN 0.270 nan 8.230 nan 0.000 0.433 32 Q N 0.234 120.038 119.800 0.007 0.000 2.047 32 Q HA -0.319 4.021 4.340 -0.000 0.000 0.211 32 Q C 2.023 178.024 176.000 0.002 0.000 1.005 32 Q CA 2.129 57.933 55.803 0.001 0.000 0.866 32 Q CB -0.644 28.091 28.738 -0.005 0.000 0.938 32 Q HN 0.572 nan 8.270 nan 0.000 0.414 33 E N 0.205 120.412 120.200 0.012 0.000 2.085 33 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 33 E C 2.231 178.833 176.600 0.002 0.000 0.994 33 E CA 1.289 57.696 56.400 0.012 0.000 0.801 33 E CB 0.046 29.767 29.700 0.035 0.000 0.743 33 E HN 0.245 nan 8.360 nan 0.000 0.453 34 S N 0.756 116.463 115.700 0.012 0.000 2.345 34 S HA -0.234 4.235 4.470 -0.000 0.000 0.220 34 S C 1.972 176.555 174.600 -0.030 0.000 1.031 34 S CA 1.234 59.433 58.200 -0.001 0.000 0.996 34 S CB -0.324 62.894 63.200 0.028 0.000 0.882 34 S HN 0.273 nan 8.310 nan 0.000 0.445 35 Q N 1.207 121.000 119.800 -0.011 0.000 2.047 35 Q HA -0.266 4.073 4.340 -0.000 0.000 0.211 35 Q C 1.192 177.167 176.000 -0.042 0.000 1.005 35 Q CA 2.263 58.056 55.803 -0.017 0.000 0.866 35 Q CB -0.267 28.471 28.738 0.001 0.000 0.938 35 Q HN 0.403 nan 8.270 nan 0.000 0.414 36 D N -0.414 119.963 120.400 -0.038 0.000 2.219 36 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 36 D C 1.655 177.917 176.300 -0.063 0.000 0.970 36 D CA 1.138 55.109 54.000 -0.049 0.000 0.851 36 D CB -0.333 40.444 40.800 -0.039 0.000 0.943 36 D HN 0.453 nan 8.370 nan 0.000 0.488 37 A N 0.585 123.366 122.820 -0.066 0.000 1.972 37 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 37 A C 2.430 179.939 177.584 -0.125 0.000 1.169 37 A CA 1.050 53.039 52.037 -0.079 0.000 0.635 37 A CB -0.502 18.457 19.000 -0.069 0.000 0.810 37 A HN 0.151 nan 8.150 nan 0.000 0.446 38 V N -0.240 119.573 119.914 -0.169 0.000 2.273 38 V HA -0.177 3.943 4.120 -0.000 0.000 0.242 38 V C 2.576 178.574 176.094 -0.160 0.000 1.035 38 V CA 1.678 63.829 62.300 -0.248 0.000 1.013 38 V CB -0.808 30.805 31.823 -0.351 0.000 0.652 38 V HN 0.461 nan 8.190 nan 0.000 0.452 39 R N 0.008 120.449 120.500 -0.098 0.000 2.140 39 R HA -0.275 4.065 4.340 -0.000 0.000 0.250 39 R C 2.372 178.641 176.300 -0.052 0.000 1.150 39 R CA 2.185 58.254 56.100 -0.052 0.000 0.966 39 R CB -0.601 29.650 30.300 -0.083 0.000 0.869 39 R HN 0.636 nan 8.270 nan 0.000 0.445 40 Q N 0.469 120.229 119.800 -0.066 0.000 2.050 40 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 40 Q C 1.885 177.872 176.000 -0.022 0.000 0.980 40 Q CA 1.489 57.265 55.803 -0.044 0.000 0.840 40 Q CB 0.128 28.838 28.738 -0.046 0.000 0.898 40 Q HN 0.176 nan 8.270 nan 0.000 0.424 41 V N 0.802 120.686 119.914 -0.050 0.000 3.217 41 V HA -0.083 4.037 4.120 -0.000 0.000 0.264 41 V C 2.013 178.092 176.094 -0.025 0.000 1.135 41 V CA 1.143 63.423 62.300 -0.033 0.000 1.142 41 V CB -0.145 31.644 31.823 -0.057 0.000 0.754 41 V HN 0.432 nan 8.190 nan 0.000 0.484 42 A N 0.005 122.775 122.820 -0.084 0.000 1.878 42 A HA 0.114 4.434 4.320 -0.000 0.000 0.213 42 A C 2.425 180.123 177.584 0.190 0.000 1.192 42 A CA 1.405 53.311 52.037 -0.219 0.000 0.619 42 A CB -0.675 17.989 19.000 -0.560 0.000 0.837 42 A HN 0.487 nan 8.150 nan 0.000 0.446 43 A N 0.507 123.467 122.820 0.234 0.000 1.859 43 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 43 A C 2.462 180.183 177.584 0.227 0.000 1.209 43 A CA 2.806 55.011 52.037 0.281 0.000 0.639 43 A CB -1.429 17.669 19.000 0.163 0.000 0.835 43 A HN 1.353 nan 8.150 nan 0.000 0.450 44 A N -1.763 121.143 122.820 0.144 0.000 2.255 44 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 44 A C 1.718 179.391 177.584 0.149 0.000 1.175 44 A CA 1.681 53.787 52.037 0.115 0.000 0.682 44 A CB -0.356 18.685 19.000 0.068 0.000 0.784 44 A HN 0.628 nan 8.150 nan 0.000 0.482 45 Q N -1.990 117.963 119.800 0.254 0.000 2.179 45 Q HA 0.287 4.627 4.340 -0.000 0.000 0.213 45 Q C 0.930 177.080 176.000 0.250 0.000 0.833 45 Q CA 0.593 56.572 55.803 0.293 0.000 0.990 45 Q CB 0.742 29.717 28.738 0.394 0.000 1.132 45 Q HN 0.955 nan 8.270 nan 0.000 0.493 46 G N 0.891 109.810 108.800 0.198 0.000 2.184 46 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 46 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 46 G C -0.278 174.605 174.900 -0.028 0.000 0.995 46 G CA -0.669 44.446 45.100 0.025 0.000 0.651 46 G HN 0.233 nan 8.290 nan 0.000 0.511 47 F N 2.308 122.287 119.950 0.049 0.000 2.434 47 F HA 0.448 4.975 4.527 -0.000 0.000 0.358 47 F C 1.582 177.410 175.800 0.046 0.000 1.136 47 F CA 0.158 58.162 58.000 0.006 0.000 1.157 47 F CB 0.984 39.968 39.000 -0.027 0.000 1.167 47 F HN 0.451 nan 8.300 nan 0.000 0.539 48 E N 1.178 121.448 120.200 0.118 0.000 2.065 48 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 48 E C -0.193 176.478 176.600 0.118 0.000 0.960 48 E CA 0.158 56.643 56.400 0.142 0.000 0.824 48 E CB -0.212 29.538 29.700 0.083 0.000 0.793 48 E HN 0.523 nan 8.360 nan 0.000 0.459 49 E N 1.796 121.997 120.200 0.003 0.000 2.029 49 E HA 0.078 4.428 4.350 -0.000 0.000 0.276 49 E C -0.835 175.693 176.600 -0.119 0.000 1.163 49 E CA -0.052 56.340 56.400 -0.014 0.000 0.909 49 E CB 0.253 30.026 29.700 0.121 0.000 1.046 49 E HN 0.352 nan 8.360 nan 0.000 0.406 50 H N 3.026 122.053 119.070 -0.072 0.000 2.581 50 H HA 0.208 4.763 4.556 -0.000 0.000 0.308 50 H C -0.616 174.626 175.328 -0.144 0.000 1.040 50 H CA -0.597 55.444 56.048 -0.012 0.000 1.231 50 H CB 0.598 30.368 29.762 0.013 0.000 1.396 50 H HN 0.473 nan 8.280 nan 0.000 0.467 51 H N 1.289 120.451 119.070 0.152 0.000 2.476 51 H HA 0.240 4.795 4.556 -0.000 0.000 0.328 51 H C 0.358 175.775 175.328 0.148 0.000 1.073 51 H CA -0.563 55.567 56.048 0.135 0.000 1.229 51 H CB 1.281 31.113 29.762 0.117 0.000 1.432 51 H HN 0.566 nan 8.280 nan 0.000 0.477 52 T N -0.071 114.622 114.554 0.232 0.000 2.925 52 T HA 0.624 4.973 4.350 -0.000 0.000 0.285 52 T C -0.634 174.219 174.700 0.254 0.000 1.021 52 T CA -0.907 61.313 62.100 0.200 0.000 1.042 52 T CB 1.256 70.194 68.868 0.115 0.000 1.037 52 T HN 0.518 nan 8.240 nan 0.000 0.481 53 F N 2.008 121.994 119.950 0.060 0.000 3.240 53 F HA 0.354 4.881 4.527 -0.001 0.000 0.370 53 F C -0.197 175.617 175.800 0.024 0.000 1.271 53 F CA -0.681 57.343 58.000 0.041 0.000 1.224 53 F CB 1.314 40.338 39.000 0.040 0.000 1.624 53 F HN 0.891 nan 8.300 nan 0.000 0.658 54 S N 5.944 121.667 115.700 0.037 0.000 2.481 54 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 54 S C -0.303 174.363 174.600 0.110 0.000 1.247 54 S CA -0.521 57.715 58.200 0.060 0.000 1.053 54 S CB 0.679 63.867 63.200 -0.020 0.000 0.925 54 S HN 0.515 nan 8.310 nan 0.000 0.491 55 I N 3.643 124.313 120.570 0.167 0.000 2.287 55 I HA 0.273 4.442 4.170 -0.000 0.000 0.290 55 I C -0.362 175.784 176.117 0.050 0.000 1.069 55 I CA -0.642 60.748 61.300 0.150 0.000 1.237 55 I CB 0.277 38.348 38.000 0.118 0.000 1.418 55 I HN 0.551 nan 8.210 nan 0.000 0.481 56 D N 7.799 128.211 120.400 0.021 0.000 2.387 56 D HA 0.224 4.864 4.640 -0.000 0.000 0.251 56 D C -1.657 174.621 176.300 -0.037 0.000 1.141 56 D CA -2.002 51.991 54.000 -0.012 0.000 0.987 56 D CB 0.445 41.229 40.800 -0.026 0.000 1.116 56 D HN 0.184 nan 8.370 nan 0.000 0.491 57 P HA -0.038 nan 4.420 nan 0.000 0.236 57 P C 0.405 177.639 177.300 -0.110 0.000 1.172 57 P CA 0.723 63.767 63.100 -0.093 0.000 0.759 57 P CB 0.263 31.920 31.700 -0.071 0.000 0.843 58 N N -1.108 117.548 118.700 -0.072 0.000 2.080 58 N HA -0.076 4.664 4.740 -0.000 0.000 0.189 58 N C 0.464 175.933 175.510 -0.068 0.000 1.036 58 N CA 0.998 54.009 53.050 -0.065 0.000 0.846 58 N CB -1.701 36.757 38.487 -0.048 0.000 1.015 58 N HN -0.009 nan 8.380 nan 0.000 0.423 59 T N 2.732 117.266 114.554 -0.033 0.000 2.525 59 T HA -0.103 4.247 4.350 -0.000 0.000 0.239 59 T C 0.059 174.720 174.700 -0.065 0.000 1.047 59 T CA 0.574 62.693 62.100 0.031 0.000 1.215 59 T CB -0.384 68.590 68.868 0.177 0.000 1.025 59 T HN 0.113 nan 8.240 nan 0.000 0.487 60 D N 1.888 122.272 120.400 -0.027 0.000 2.312 60 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 60 D C 0.798 177.051 176.300 -0.078 0.000 1.328 60 D CA -0.053 53.905 54.000 -0.069 0.000 0.965 60 D CB 0.320 41.140 40.800 0.033 0.000 1.140 60 D HN 0.713 nan 8.370 nan 0.000 0.523 61 W N -0.221 121.107 121.300 0.046 0.000 3.180 61 W HA 0.136 4.795 4.660 -0.001 0.000 0.254 61 W C 1.301 177.856 176.519 0.061 0.000 1.318 61 W CA -0.326 57.045 57.345 0.044 0.000 1.608 61 W CB -0.082 29.386 29.460 0.014 0.000 1.124 61 W HN 0.181 nan 8.180 nan 0.000 0.694 62 N N 0.202 119.038 118.700 0.226 0.000 2.415 62 N HA 0.058 4.797 4.740 -0.000 0.000 0.174 62 N C 1.796 177.444 175.510 0.229 0.000 1.048 62 N CA 1.017 54.181 53.050 0.190 0.000 0.895 62 N CB -0.484 38.073 38.487 0.117 0.000 1.036 62 N HN 0.132 nan 8.380 nan 0.000 0.449 63 A N 1.536 124.483 122.820 0.212 0.000 1.929 63 A HA 0.053 4.372 4.320 -0.000 0.000 0.216 63 A C 1.918 179.638 177.584 0.227 0.000 1.176 63 A CA 0.532 52.749 52.037 0.300 0.000 0.628 63 A CB -0.362 18.855 19.000 0.363 0.000 0.816 63 A HN 0.224 nan 8.150 nan 0.000 0.444 64 I N -1.584 119.063 120.570 0.128 0.000 3.564 64 I HA 0.071 4.241 4.170 -0.000 0.000 0.294 64 I C 1.280 177.454 176.117 0.094 0.000 1.289 64 I CA 0.753 62.056 61.300 0.005 0.000 1.325 64 I CB -0.213 37.795 38.000 0.014 0.000 1.039 64 I HN 0.386 nan 8.210 nan 0.000 0.474 65 F N 0.807 120.778 119.950 0.036 0.000 2.695 65 F HA 0.064 4.590 4.527 -0.001 0.000 0.303 65 F C 2.064 177.874 175.800 0.017 0.000 1.091 65 F CA 0.593 58.612 58.000 0.033 0.000 1.300 65 F CB 0.239 39.276 39.000 0.061 0.000 1.071 65 F HN 0.101 nan 8.300 nan 0.000 0.578 66 S N -1.027 114.725 115.700 0.087 0.000 2.539 66 S HA 0.207 4.676 4.470 -0.000 0.000 0.221 66 S C 1.333 175.896 174.600 -0.062 0.000 0.987 66 S CA -0.135 58.084 58.200 0.031 0.000 0.929 66 S CB -0.282 63.004 63.200 0.144 0.000 0.832 66 S HN 0.390 nan 8.310 nan 0.000 0.492 67 L N 0.093 121.227 121.223 -0.148 0.000 2.269 67 L HA 0.173 4.513 4.340 -0.000 0.000 0.200 67 L C 2.368 179.118 176.870 -0.201 0.000 1.069 67 L CA 0.370 55.073 54.840 -0.228 0.000 0.804 67 L CB -0.760 41.070 42.059 -0.381 0.000 0.987 67 L HN 0.339 nan 8.230 nan 0.000 0.468 68 C N 0.161 119.337 119.300 -0.207 0.000 2.413 68 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 68 C C 2.831 177.691 174.990 -0.216 0.000 1.248 68 C CA 1.251 60.150 59.018 -0.198 0.000 1.742 68 C CB -0.652 26.962 27.740 -0.209 0.000 2.017 68 C HN 0.567 nan 8.230 nan 0.000 0.481 69 Q N 1.737 121.358 119.800 -0.297 0.000 2.224 69 Q HA 0.041 4.380 4.340 -0.000 0.000 0.203 69 Q C 1.853 177.759 176.000 -0.157 0.000 0.970 69 Q CA 1.793 57.447 55.803 -0.248 0.000 0.865 69 Q CB -0.461 28.096 28.738 -0.302 0.000 0.922 69 Q HN 0.557 nan 8.270 nan 0.000 0.445 70 A N 0.997 123.722 122.820 -0.158 0.000 2.259 70 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 70 A C 0.802 178.303 177.584 -0.138 0.000 1.178 70 A CA 0.992 52.928 52.037 -0.169 0.000 0.734 70 A CB -0.893 17.981 19.000 -0.210 0.000 0.774 70 A HN 0.624 nan 8.150 nan 0.000 0.481 71 M N -2.031 117.523 119.600 -0.075 0.000 2.060 71 M HA 0.659 5.139 4.480 -0.000 0.000 0.275 71 M C -0.984 175.337 176.300 0.035 0.000 0.919 71 M CA -0.206 55.107 55.300 0.022 0.000 0.970 71 M CB 1.556 34.230 32.600 0.124 0.000 1.670 71 M HN -0.084 nan 8.290 nan 0.000 0.440 72 S N 3.288 118.960 115.700 -0.047 0.000 2.549 72 S HA 0.849 5.319 4.470 -0.000 0.000 0.280 72 S C -1.262 173.243 174.600 -0.159 0.000 1.109 72 S CA -0.586 57.558 58.200 -0.093 0.000 0.905 72 S CB 1.623 64.774 63.200 -0.082 0.000 1.081 72 S HN 0.713 nan 8.310 nan 0.000 0.477 73 L N 4.038 125.157 121.223 -0.173 0.000 2.322 73 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 73 L C -0.385 176.466 176.870 -0.031 0.000 1.036 73 L CA -0.408 54.357 54.840 -0.126 0.000 0.807 73 L CB 0.666 42.636 42.059 -0.148 0.000 1.226 73 L HN 0.645 nan 8.230 nan 0.000 0.433 74 F N 0.725 120.618 119.950 -0.095 0.000 2.366 74 F HA 0.904 5.431 4.527 -0.001 0.000 0.366 74 F C -0.117 175.633 175.800 -0.084 0.000 1.096 74 F CA -1.126 56.812 58.000 -0.103 0.000 1.060 74 F CB 0.605 39.555 39.000 -0.084 0.000 1.282 74 F HN 0.472 nan 8.300 nan 0.000 0.450 75 A N 2.925 125.678 122.820 -0.113 0.000 2.317 75 A HA 0.661 4.980 4.320 -0.000 0.000 0.327 75 A C 0.061 177.621 177.584 -0.039 0.000 1.178 75 A CA -0.679 51.287 52.037 -0.118 0.000 0.817 75 A CB 0.495 19.429 19.000 -0.111 0.000 1.189 75 A HN 0.994 nan 8.150 nan 0.000 0.489 76 S N 2.433 118.120 115.700 -0.022 0.000 2.642 76 S HA 0.027 4.497 4.470 -0.000 0.000 0.308 76 S C 0.256 174.788 174.600 -0.113 0.000 1.255 76 S CA -0.059 58.113 58.200 -0.048 0.000 1.057 76 S CB -0.138 63.049 63.200 -0.022 0.000 0.785 76 S HN 0.674 nan 8.310 nan 0.000 0.500 77 R N 2.638 122.979 120.500 -0.265 0.000 2.481 77 R HA -0.053 4.286 4.340 -0.000 0.000 0.291 77 R C 0.382 176.577 176.300 -0.175 0.000 0.934 77 R CA 0.590 56.395 56.100 -0.491 0.000 1.116 77 R CB -0.234 29.188 30.300 -1.463 0.000 0.895 77 R HN 0.784 nan 8.270 nan 0.000 0.410 78 Q N 0.870 120.716 119.800 0.075 0.000 2.353 78 Q HA 0.357 4.697 4.340 -0.000 0.000 0.268 78 Q C -1.001 175.157 176.000 0.265 0.000 1.045 78 Q CA -0.934 54.978 55.803 0.181 0.000 0.811 78 Q CB 2.134 30.978 28.738 0.178 0.000 1.305 78 Q HN 0.298 nan 8.270 nan 0.000 0.447 79 T N 3.113 117.717 114.554 0.083 0.000 3.029 79 T HA 0.220 4.570 4.350 -0.000 0.000 0.346 79 T C -0.698 174.097 174.700 0.159 0.000 1.211 79 T CA -0.500 61.639 62.100 0.065 0.000 1.009 79 T CB 0.013 68.855 68.868 -0.042 0.000 1.084 79 T HN 0.430 nan 8.240 nan 0.000 0.536 80 L N 6.034 127.346 121.223 0.148 0.000 2.342 80 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 80 L C -0.527 176.418 176.870 0.124 0.000 1.095 80 L CA -0.656 54.267 54.840 0.137 0.000 0.843 80 L CB -0.225 41.867 42.059 0.055 0.000 1.201 80 L HN 0.440 nan 8.230 nan 0.000 0.445 81 L N 6.410 127.726 121.223 0.155 0.000 2.343 81 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 81 L C -1.249 175.708 176.870 0.144 0.000 1.056 81 L CA -0.163 54.759 54.840 0.137 0.000 0.804 81 L CB 1.343 43.483 42.059 0.135 0.000 1.203 81 L HN 0.614 nan 8.230 nan 0.000 0.440 82 L N 5.612 126.907 121.223 0.121 0.000 2.409 82 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 82 L C -0.877 176.063 176.870 0.117 0.000 0.980 82 L CA -0.513 54.404 54.840 0.129 0.000 0.826 82 L CB 1.706 43.804 42.059 0.064 0.000 1.268 82 L HN 0.545 nan 8.230 nan 0.000 0.407 83 L N 2.910 124.209 121.223 0.127 0.000 2.352 83 L HA 0.663 5.002 4.340 -0.000 0.000 0.269 83 L C -0.715 176.203 176.870 0.080 0.000 1.034 83 L CA -0.839 54.055 54.840 0.090 0.000 0.806 83 L CB 1.484 43.586 42.059 0.071 0.000 1.244 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N 1.085 122.344 121.223 0.061 0.000 2.319 84 L HA 0.638 4.978 4.340 -0.000 0.000 0.267 84 L C -2.212 174.680 176.870 0.035 0.000 1.011 84 L CA -1.329 53.541 54.840 0.050 0.000 0.818 84 L CB 1.356 43.449 42.059 0.057 0.000 1.316 84 L HN 0.368 nan 8.230 nan 0.000 0.432 85 P HA 0.209 nan 4.420 nan 0.000 0.274 85 P C 0.225 177.539 177.300 0.023 0.000 1.246 85 P CA -0.492 62.619 63.100 0.018 0.000 0.795 85 P CB 0.661 32.366 31.700 0.008 0.000 1.006 86 E N 1.057 121.270 120.200 0.021 0.000 2.095 86 E HA -0.251 4.098 4.350 -0.000 0.000 0.212 86 E C 1.430 178.049 176.600 0.030 0.000 1.044 86 E CA 1.842 58.258 56.400 0.026 0.000 0.857 86 E CB -0.830 28.886 29.700 0.026 0.000 0.764 86 E HN 0.421 nan 8.360 nan 0.000 0.462 87 N N 0.012 118.728 118.700 0.027 0.000 2.309 87 N HA -0.019 4.721 4.740 -0.000 0.000 0.182 87 N C 1.146 176.676 175.510 0.032 0.000 1.018 87 N CA 1.180 54.247 53.050 0.029 0.000 0.876 87 N CB -0.078 38.424 38.487 0.025 0.000 0.972 87 N HN 0.317 nan 8.380 nan 0.000 0.434 88 G N -0.101 108.719 108.800 0.033 0.000 2.587 88 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 88 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 88 G C -2.662 172.262 174.900 0.041 0.000 1.327 88 G CA -0.750 44.376 45.100 0.044 0.000 0.898 88 G HN 0.094 nan 8.290 nan 0.000 0.551 89 P HA 0.236 nan 4.420 nan 0.000 0.266 89 P C 0.270 177.594 177.300 0.040 0.000 1.419 89 P CA -0.123 63.002 63.100 0.041 0.000 1.112 89 P CB -0.410 31.368 31.700 0.130 0.000 1.438 90 N N 2.061 120.765 118.700 0.006 0.000 2.235 90 N HA 0.030 4.770 4.740 -0.000 0.000 0.231 90 N C 1.242 176.768 175.510 0.026 0.000 1.330 90 N CA -0.016 53.043 53.050 0.015 0.000 0.898 90 N CB -0.230 38.256 38.487 -0.002 0.000 1.151 90 N HN 0.169 nan 8.380 nan 0.000 0.472 91 A N -1.161 121.686 122.820 0.044 0.000 2.067 91 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 91 A C 2.121 179.755 177.584 0.084 0.000 1.158 91 A CA 1.539 53.618 52.037 0.070 0.000 0.661 91 A CB -1.345 17.701 19.000 0.077 0.000 0.801 91 A HN 0.836 nan 8.150 nan 0.000 0.452 92 A N -0.056 122.792 122.820 0.047 0.000 1.897 92 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 92 A C 1.870 179.418 177.584 -0.061 0.000 1.181 92 A CA 1.444 53.493 52.037 0.019 0.000 0.620 92 A CB -0.366 18.545 19.000 -0.149 0.000 0.821 92 A HN 0.485 nan 8.150 nan 0.000 0.443 93 I N -0.721 119.787 120.570 -0.103 0.000 3.860 93 I HA 0.023 4.193 4.170 -0.000 0.000 0.319 93 I C 1.759 177.741 176.117 -0.226 0.000 1.279 93 I CA 0.105 61.311 61.300 -0.157 0.000 1.220 93 I CB -0.147 37.760 38.000 -0.155 0.000 1.027 93 I HN 0.177 nan 8.210 nan 0.000 0.428 94 N N 1.508 120.124 118.700 -0.141 0.000 2.309 94 N HA -0.149 4.590 4.740 -0.000 0.000 0.182 94 N C 1.681 177.027 175.510 -0.273 0.000 1.018 94 N CA 1.389 54.330 53.050 -0.181 0.000 0.876 94 N CB 0.189 38.731 38.487 0.091 0.000 0.972 94 N HN 0.399 nan 8.380 nan 0.000 0.434 95 E N -0.142 120.002 120.200 -0.093 0.000 2.075 95 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 95 E C 1.808 178.379 176.600 -0.049 0.000 0.969 95 E CA 0.307 56.696 56.400 -0.019 0.000 0.815 95 E CB -0.069 29.694 29.700 0.106 0.000 0.776 95 E HN 0.419 nan 8.360 nan 0.000 0.457 96 Q N 0.766 120.555 119.800 -0.020 0.000 2.133 96 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 96 Q C 2.381 178.284 176.000 -0.161 0.000 0.991 96 Q CA 1.304 57.082 55.803 -0.042 0.000 0.867 96 Q CB -0.268 28.426 28.738 -0.074 0.000 0.911 96 Q HN 0.312 nan 8.270 nan 0.000 0.417 97 L N 0.135 121.154 121.223 -0.340 0.000 2.017 97 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 97 L C 2.376 179.103 176.870 -0.239 0.000 1.073 97 L CA 0.980 55.549 54.840 -0.451 0.000 0.745 97 L CB -0.593 40.793 42.059 -1.122 0.000 0.894 97 L HN 0.239 nan 8.230 nan 0.000 0.432 98 L N -0.383 120.717 121.223 -0.206 0.000 2.137 98 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 98 L C 2.592 179.476 176.870 0.023 0.000 1.085 98 L CA 1.734 56.593 54.840 0.033 0.000 0.760 98 L CB -1.031 41.069 42.059 0.069 0.000 0.893 98 L HN 0.364 nan 8.230 nan 0.000 0.434 99 T N -0.533 114.009 114.554 -0.021 0.000 2.821 99 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 99 T C 1.798 176.479 174.700 -0.032 0.000 1.046 99 T CA 1.041 63.132 62.100 -0.016 0.000 1.139 99 T CB -0.192 68.665 68.868 -0.018 0.000 0.871 99 T HN 0.260 nan 8.240 nan 0.000 0.454 100 L N 1.762 122.955 121.223 -0.049 0.000 2.492 100 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 100 L C 2.928 179.779 176.870 -0.032 0.000 1.132 100 L CA 1.043 55.848 54.840 -0.058 0.000 0.850 100 L CB -1.100 40.913 42.059 -0.077 0.000 0.966 100 L HN 0.442 nan 8.230 nan 0.000 0.454 101 T N -3.466 111.097 114.554 0.015 0.000 2.962 101 T HA -0.067 4.282 4.350 -0.000 0.000 0.270 101 T C 1.717 176.415 174.700 -0.003 0.000 1.088 101 T CA 1.149 63.275 62.100 0.043 0.000 1.127 101 T CB -0.206 68.734 68.868 0.121 0.000 0.883 101 T HN 0.381 nan 8.240 nan 0.000 0.493 102 G N 0.496 109.285 108.800 -0.018 0.000 2.709 102 G HA2 0.337 4.297 3.960 -0.000 0.000 0.208 102 G HA3 0.337 4.297 3.960 -0.000 0.000 0.208 102 G C 0.600 175.459 174.900 -0.069 0.000 1.129 102 G CA -0.499 44.583 45.100 -0.030 0.000 0.793 102 G HN 0.503 nan 8.290 nan 0.000 0.524 103 L N 2.118 123.281 121.223 -0.100 0.000 2.395 103 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 103 L C -0.799 175.833 176.870 -0.397 0.000 1.223 103 L CA -0.030 54.692 54.840 -0.196 0.000 1.093 103 L CB 0.098 42.078 42.059 -0.133 0.000 1.349 103 L HN 0.047 nan 8.230 nan 0.000 0.427 104 L N 2.288 123.269 121.223 -0.404 0.000 2.349 104 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 104 L C -0.490 176.169 176.870 -0.351 0.000 0.996 104 L CA -0.568 54.051 54.840 -0.369 0.000 0.825 104 L CB 1.512 43.480 42.059 -0.152 0.000 1.243 104 L HN 0.458 nan 8.230 nan 0.000 0.412 105 H N 0.120 119.208 119.070 0.030 0.000 2.754 105 H HA 0.283 4.838 4.556 -0.000 0.000 0.352 105 H C -0.249 175.118 175.328 0.064 0.000 1.213 105 H CA -0.970 55.099 56.048 0.035 0.000 1.244 105 H CB 1.573 31.350 29.762 0.026 0.000 1.843 105 H HN 0.388 nan 8.280 nan 0.000 0.587 106 D N -0.186 120.329 120.400 0.192 0.000 2.312 106 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 106 D C 0.779 177.176 176.300 0.161 0.000 0.964 106 D CA 0.834 54.934 54.000 0.166 0.000 0.877 106 D CB 0.081 40.942 40.800 0.101 0.000 0.924 106 D HN 0.483 nan 8.370 nan 0.000 0.515 107 D N -0.470 120.010 120.400 0.135 0.000 2.162 107 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 107 D C 0.647 177.052 176.300 0.175 0.000 0.967 107 D CA 0.314 54.328 54.000 0.023 0.000 0.840 107 D CB 0.766 41.549 40.800 -0.028 0.000 0.972 107 D HN 0.169 nan 8.370 nan 0.000 0.482 108 L N 1.847 123.257 121.223 0.312 0.000 2.280 108 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 108 L C -0.795 176.217 176.870 0.237 0.000 1.023 108 L CA -0.618 54.388 54.840 0.277 0.000 0.819 108 L CB 1.726 43.923 42.059 0.230 0.000 1.212 108 L HN -0.055 nan 8.230 nan 0.000 0.420 109 L N 5.785 127.169 121.223 0.268 0.000 2.298 109 L HA 0.458 4.797 4.340 -0.000 0.000 0.284 109 L C -0.592 176.338 176.870 0.100 0.000 1.013 109 L CA -0.353 54.576 54.840 0.148 0.000 0.824 109 L CB 1.687 43.743 42.059 -0.005 0.000 1.221 109 L HN 0.496 nan 8.230 nan 0.000 0.418 110 L N 6.440 127.712 121.223 0.081 0.000 2.305 110 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 110 L C -0.999 175.946 176.870 0.127 0.000 1.085 110 L CA 0.379 55.266 54.840 0.078 0.000 0.813 110 L CB 0.619 42.703 42.059 0.042 0.000 1.157 110 L HN 0.569 nan 8.230 nan 0.000 0.436 111 I N 5.713 126.358 120.570 0.124 0.000 2.466 111 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 111 I C -1.107 175.086 176.117 0.126 0.000 1.026 111 I CA -0.800 60.587 61.300 0.145 0.000 1.078 111 I CB 2.091 40.162 38.000 0.118 0.000 1.249 111 I HN 0.324 nan 8.210 nan 0.000 0.429 112 V N 6.565 126.562 119.914 0.139 0.000 2.531 112 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 112 V C -0.300 175.868 176.094 0.124 0.000 1.034 112 V CA -0.687 61.691 62.300 0.131 0.000 0.865 112 V CB 2.197 34.114 31.823 0.156 0.000 0.995 112 V HN 0.705 nan 8.190 nan 0.000 0.424 113 R N 2.689 123.250 120.500 0.102 0.000 2.562 113 R HA 0.834 5.174 4.340 -0.000 0.000 0.298 113 R C -0.129 176.217 176.300 0.077 0.000 0.961 113 R CA 0.181 56.332 56.100 0.085 0.000 0.881 113 R CB 2.057 32.397 30.300 0.067 0.000 1.159 113 R HN 1.026 nan 8.270 nan 0.000 0.450 114 G N 1.997 110.839 108.800 0.070 0.000 2.315 114 G HA2 0.046 4.005 3.960 -0.000 0.000 0.294 114 G HA3 0.046 4.005 3.960 -0.000 0.000 0.294 114 G C -1.592 173.339 174.900 0.052 0.000 1.300 114 G CA -0.983 44.151 45.100 0.058 0.000 0.843 114 G HN 0.566 nan 8.290 nan 0.000 0.527 115 N N 0.527 119.254 118.700 0.043 0.000 2.354 115 N HA 0.284 5.024 4.740 -0.000 0.000 0.246 115 N C 0.565 176.099 175.510 0.040 0.000 1.285 115 N CA -0.084 52.989 53.050 0.037 0.000 0.925 115 N CB 0.508 39.015 38.487 0.034 0.000 1.174 115 N HN 0.872 nan 8.380 nan 0.000 0.478 116 K N 0.088 120.508 120.400 0.034 0.000 2.440 116 K HA 0.143 4.463 4.320 -0.000 0.000 0.270 116 K C -0.300 176.308 176.600 0.014 0.000 0.980 116 K CA 0.021 56.325 56.287 0.029 0.000 0.953 116 K CB 0.183 32.702 32.500 0.031 0.000 0.925 116 K HN 0.356 nan 8.250 nan 0.000 0.497 117 L N 1.206 122.419 121.223 -0.016 0.000 2.387 117 L HA 0.287 4.626 4.340 -0.000 0.000 0.266 117 L C 0.605 177.454 176.870 -0.035 0.000 1.059 117 L CA -1.135 53.679 54.840 -0.044 0.000 0.801 117 L CB 1.420 43.394 42.059 -0.141 0.000 1.223 117 L HN 0.893 nan 8.230 nan 0.000 0.456 118 S N -0.053 115.630 115.700 -0.028 0.000 2.603 118 S HA 0.191 4.661 4.470 -0.000 0.000 0.268 118 S C 0.798 175.367 174.600 -0.051 0.000 1.317 118 S CA -0.433 57.755 58.200 -0.020 0.000 1.012 118 S CB 1.067 64.264 63.200 -0.004 0.000 0.926 118 S HN 0.678 nan 8.310 nan 0.000 0.539 119 K N 1.523 121.899 120.400 -0.039 0.000 2.147 119 K HA -0.034 4.285 4.320 -0.000 0.000 0.205 119 K C 2.008 178.570 176.600 -0.065 0.000 1.049 119 K CA 1.349 57.605 56.287 -0.052 0.000 0.936 119 K CB -0.426 32.056 32.500 -0.031 0.000 0.722 119 K HN 0.760 nan 8.250 nan 0.000 0.446 120 A N 0.707 123.500 122.820 -0.046 0.000 2.218 120 A HA -0.046 4.274 4.320 -0.000 0.000 0.209 120 A C 1.748 179.305 177.584 -0.043 0.000 1.168 120 A CA 0.457 52.472 52.037 -0.038 0.000 0.804 120 A CB 0.006 18.998 19.000 -0.013 0.000 0.834 120 A HN 0.184 nan 8.150 nan 0.000 0.482 121 Q N 0.184 119.947 119.800 -0.061 0.000 2.096 121 Q HA -0.147 4.192 4.340 -0.000 0.000 0.197 121 Q C 1.531 177.383 176.000 -0.247 0.000 0.964 121 Q CA 1.549 57.317 55.803 -0.058 0.000 0.838 121 Q CB -0.233 28.484 28.738 -0.036 0.000 0.906 121 Q HN 0.824 nan 8.270 nan 0.000 0.444 122 E N 1.176 121.148 120.200 -0.380 0.000 2.072 122 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 122 E C 1.286 177.618 176.600 -0.447 0.000 0.985 122 E CA 0.785 56.730 56.400 -0.759 0.000 0.801 122 E CB -0.073 29.319 29.700 -0.514 0.000 0.750 122 E HN 0.243 nan 8.360 nan 0.000 0.452 123 N N 0.592 119.172 118.700 -0.200 0.000 2.501 123 N HA 0.061 4.801 4.740 -0.000 0.000 0.195 123 N C -0.656 174.790 175.510 -0.108 0.000 1.213 123 N CA 0.203 53.196 53.050 -0.095 0.000 0.864 123 N CB 0.198 38.656 38.487 -0.048 0.000 0.999 123 N HN 0.080 nan 8.380 nan 0.000 0.454 124 A N 0.189 122.900 122.820 -0.182 0.000 2.409 124 A HA 0.568 4.888 4.320 -0.000 0.000 0.267 124 A C 1.554 178.998 177.584 -0.234 0.000 1.127 124 A CA 0.057 52.039 52.037 -0.091 0.000 0.795 124 A CB 0.243 19.335 19.000 0.153 0.000 1.061 124 A HN 0.258 nan 8.150 nan 0.000 0.502 125 A N 4.348 127.166 122.820 -0.003 0.000 1.883 125 A HA -0.295 4.025 4.320 -0.000 0.000 0.232 125 A C 1.999 179.573 177.584 -0.016 0.000 1.671 125 A CA 2.665 54.717 52.037 0.025 0.000 0.748 125 A CB -1.680 17.388 19.000 0.114 0.000 0.850 125 A HN 1.580 nan 8.150 nan 0.000 0.488 126 W N -1.732 119.619 121.300 0.085 0.000 2.292 126 W HA -0.270 4.390 4.660 -0.000 0.000 0.304 126 W C 1.911 178.489 176.519 0.099 0.000 1.228 126 W CA 1.412 58.804 57.345 0.078 0.000 1.241 126 W CB -1.577 27.932 29.460 0.082 0.000 1.142 126 W HN 0.407 nan 8.180 nan 0.000 0.520 127 F N 2.991 122.411 119.950 -0.884 0.000 2.259 127 F HA -0.094 4.433 4.527 -0.001 0.000 0.298 127 F C 2.389 177.964 175.800 -0.375 0.000 1.088 127 F CA 2.642 60.128 58.000 -0.856 0.000 1.358 127 F CB -0.359 37.787 39.000 -1.425 0.000 1.040 127 F HN -0.227 nan 8.300 nan 0.000 0.505 128 T N -0.421 113.991 114.554 -0.237 0.000 2.978 128 T HA 0.115 4.465 4.350 -0.000 0.000 0.262 128 T C 2.055 176.658 174.700 -0.160 0.000 1.063 128 T CA 0.802 62.788 62.100 -0.189 0.000 1.140 128 T CB -0.449 68.371 68.868 -0.080 0.000 0.886 128 T HN 0.252 nan 8.240 nan 0.000 0.470 129 A N 0.903 123.661 122.820 -0.103 0.000 2.208 129 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 129 A C 2.045 179.581 177.584 -0.079 0.000 1.161 129 A CA 0.336 52.335 52.037 -0.064 0.000 0.782 129 A CB -0.692 18.302 19.000 -0.010 0.000 0.816 129 A HN 0.457 nan 8.150 nan 0.000 0.477 130 L N -1.158 119.989 121.223 -0.127 0.000 2.313 130 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 130 L C 2.927 179.660 176.870 -0.228 0.000 1.119 130 L CA 0.574 55.322 54.840 -0.154 0.000 0.809 130 L CB -0.453 41.509 42.059 -0.163 0.000 0.933 130 L HN 0.422 nan 8.230 nan 0.000 0.449 131 A N 0.771 123.426 122.820 -0.274 0.000 1.869 131 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 131 A C 2.134 179.601 177.584 -0.194 0.000 1.203 131 A CA 2.383 54.248 52.037 -0.286 0.000 0.638 131 A CB -0.734 18.124 19.000 -0.237 0.000 0.831 131 A HN 0.423 nan 8.150 nan 0.000 0.450 132 N N -0.677 117.941 118.700 -0.137 0.000 2.381 132 N HA -0.061 4.678 4.740 -0.000 0.000 0.182 132 N C 1.824 177.268 175.510 -0.110 0.000 1.025 132 N CA 0.794 53.782 53.050 -0.105 0.000 0.888 132 N CB -0.287 38.155 38.487 -0.075 0.000 0.965 132 N HN 0.539 nan 8.380 nan 0.000 0.438 133 R N -0.058 120.366 120.500 -0.127 0.000 2.093 133 R HA 0.055 4.394 4.340 -0.000 0.000 0.224 133 R C 0.638 176.824 176.300 -0.190 0.000 1.101 133 R CA 0.469 56.489 56.100 -0.133 0.000 0.979 133 R CB 0.027 30.256 30.300 -0.119 0.000 0.877 133 R HN 0.154 nan 8.270 nan 0.000 0.441 134 S N 0.086 115.655 115.700 -0.217 0.000 2.578 134 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 134 S C 0.030 174.489 174.600 -0.235 0.000 1.195 134 S CA -0.975 57.062 58.200 -0.271 0.000 1.050 134 S CB 2.296 65.347 63.200 -0.248 0.000 1.012 134 S HN -0.149 nan 8.310 nan 0.000 0.511 135 V N 2.347 122.092 119.914 -0.282 0.000 2.612 135 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 135 V C -0.055 176.062 176.094 0.038 0.000 1.046 135 V CA -0.602 61.654 62.300 -0.073 0.000 0.946 135 V CB 1.464 33.345 31.823 0.097 0.000 1.003 135 V HN 0.963 nan 8.190 nan 0.000 0.459 136 Q N 2.576 122.426 119.800 0.083 0.000 2.304 136 Q HA 0.616 4.955 4.340 -0.000 0.000 0.270 136 Q C -2.064 174.024 176.000 0.147 0.000 1.035 136 Q CA -0.445 55.434 55.803 0.126 0.000 0.781 136 Q CB 2.402 31.213 28.738 0.123 0.000 1.261 136 Q HN 0.589 nan 8.270 nan 0.000 0.444 137 V N 2.666 122.677 119.914 0.163 0.000 2.459 137 V HA 0.369 4.488 4.120 -0.000 0.000 0.295 137 V C 0.059 176.251 176.094 0.162 0.000 1.029 137 V CA -0.665 61.734 62.300 0.165 0.000 0.874 137 V CB 1.718 33.630 31.823 0.147 0.000 0.985 137 V HN 0.778 nan 8.190 nan 0.000 0.438 138 T N 3.660 118.338 114.554 0.206 0.000 2.737 138 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 138 T C 0.493 175.243 174.700 0.083 0.000 0.922 138 T CA -0.017 62.182 62.100 0.166 0.000 1.079 138 T CB 0.133 69.151 68.868 0.251 0.000 0.892 138 T HN 0.874 nan 8.240 nan 0.000 0.514 139 C N 4.229 123.553 119.300 0.040 0.000 2.994 139 C HA 0.237 4.697 4.460 -0.000 0.000 0.284 139 C C 0.760 175.719 174.990 -0.051 0.000 1.404 139 C CA -0.765 58.253 59.018 0.000 0.000 1.775 139 C CB -0.821 26.931 27.740 0.021 0.000 2.458 139 C HN 0.705 nan 8.230 nan 0.000 0.593 140 Q N 1.995 121.758 119.800 -0.061 0.000 2.300 140 Q HA 0.147 4.486 4.340 -0.000 0.000 0.280 140 Q C 0.438 176.344 176.000 -0.156 0.000 1.033 140 Q CA 0.778 56.530 55.803 -0.085 0.000 0.903 140 Q CB 0.444 29.144 28.738 -0.063 0.000 1.195 140 Q HN 0.416 nan 8.270 nan 0.000 0.386 141 T N 4.475 118.933 114.554 -0.160 0.000 2.903 141 T HA 0.214 4.564 4.350 -0.000 0.000 0.314 141 T C -2.040 172.520 174.700 -0.233 0.000 1.078 141 T CA -0.773 61.185 62.100 -0.236 0.000 1.114 141 T CB 0.031 68.788 68.868 -0.184 0.000 0.987 141 T HN 0.366 nan 8.240 nan 0.000 0.548 142 P HA 0.365 nan 4.420 nan 0.000 0.282 142 P C 0.016 177.241 177.300 -0.124 0.000 1.249 142 P CA -0.577 62.388 63.100 -0.224 0.000 0.806 142 P CB 0.724 32.251 31.700 -0.287 0.000 0.984 143 E N 0.992 121.157 120.200 -0.059 0.000 2.330 143 E HA 0.080 4.430 4.350 -0.000 0.000 0.256 143 E C 1.071 177.685 176.600 0.024 0.000 1.146 143 E CA -0.550 55.849 56.400 -0.001 0.000 0.945 143 E CB 0.448 30.137 29.700 -0.017 0.000 1.182 143 E HN 0.437 nan 8.360 nan 0.000 0.480 144 Q N 0.186 120.022 119.800 0.060 0.000 2.248 144 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 144 Q C 1.468 177.502 176.000 0.058 0.000 0.984 144 Q CA 1.725 57.575 55.803 0.079 0.000 0.875 144 Q CB 0.072 28.868 28.738 0.096 0.000 0.910 144 Q HN 0.551 nan 8.270 nan 0.000 0.433 145 A N 0.663 123.504 122.820 0.035 0.000 1.832 145 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 145 A C 1.805 179.414 177.584 0.042 0.000 1.242 145 A CA 1.273 53.330 52.037 0.033 0.000 0.603 145 A CB -0.635 18.375 19.000 0.016 0.000 0.902 145 A HN 0.478 nan 8.150 nan 0.000 0.455 146 Q N -0.381 119.437 119.800 0.030 0.000 2.508 146 Q HA -0.054 4.286 4.340 -0.000 0.000 0.214 146 Q C 1.679 177.720 176.000 0.069 0.000 0.979 146 Q CA 0.946 56.773 55.803 0.041 0.000 0.911 146 Q CB -0.407 28.336 28.738 0.009 0.000 0.969 146 Q HN 0.558 nan 8.270 nan 0.000 0.504 147 L N 0.864 122.126 121.223 0.064 0.000 2.023 147 L HA -0.040 4.299 4.340 -0.000 0.000 0.205 147 L C -0.901 176.081 176.870 0.186 0.000 1.073 147 L CA 1.622 56.518 54.840 0.095 0.000 0.745 147 L CB -0.822 41.272 42.059 0.060 0.000 0.900 147 L HN 0.041 nan 8.230 nan 0.000 0.435 148 P HA -0.220 nan 4.420 nan 0.000 0.216 148 P C 1.515 178.908 177.300 0.154 0.000 1.153 148 P CA 1.407 64.597 63.100 0.150 0.000 0.858 148 P CB -0.217 31.548 31.700 0.109 0.000 0.789 149 R N -1.087 119.497 120.500 0.140 0.000 2.112 149 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 149 R C 2.190 178.587 176.300 0.163 0.000 1.137 149 R CA 2.232 58.410 56.100 0.128 0.000 0.944 149 R CB -1.281 29.090 30.300 0.119 0.000 0.857 149 R HN 0.252 nan 8.270 nan 0.000 0.435 150 W N 0.732 122.044 121.300 0.019 0.000 2.392 150 W HA -0.179 4.480 4.660 -0.001 0.000 0.279 150 W C 1.700 178.227 176.519 0.014 0.000 1.225 150 W CA 1.250 58.601 57.345 0.010 0.000 1.233 150 W CB 0.069 29.523 29.460 -0.009 0.000 1.122 150 W HN -0.096 nan 8.180 nan 0.000 0.561 151 V N 0.814 120.880 119.914 0.254 0.000 2.273 151 V HA -0.168 3.951 4.120 -0.000 0.000 0.242 151 V C 2.453 178.522 176.094 -0.042 0.000 1.035 151 V CA 1.936 64.291 62.300 0.092 0.000 1.013 151 V CB -1.706 30.245 31.823 0.214 0.000 0.652 151 V HN 0.211 nan 8.190 nan 0.000 0.452 152 A N -0.099 122.730 122.820 0.016 0.000 2.186 152 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 152 A C 2.239 179.792 177.584 -0.053 0.000 1.159 152 A CA 1.959 53.991 52.037 -0.007 0.000 0.680 152 A CB -0.523 18.490 19.000 0.021 0.000 0.787 152 A HN 0.575 nan 8.150 nan 0.000 0.467 153 A N -0.169 122.590 122.820 -0.102 0.000 1.850 153 A HA 0.037 4.357 4.320 -0.000 0.000 0.212 153 A C 2.158 179.610 177.584 -0.219 0.000 1.208 153 A CA 1.221 53.173 52.037 -0.143 0.000 0.609 153 A CB -0.465 18.442 19.000 -0.155 0.000 0.860 153 A HN 0.483 nan 8.150 nan 0.000 0.448 154 R N -0.079 120.186 120.500 -0.392 0.000 2.127 154 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 154 R C 2.167 178.330 176.300 -0.227 0.000 1.134 154 R CA 1.506 57.363 56.100 -0.405 0.000 0.975 154 R CB -0.435 29.440 30.300 -0.710 0.000 0.865 154 R HN 0.432 nan 8.270 nan 0.000 0.447 155 A N 1.108 123.825 122.820 -0.172 0.000 1.892 155 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 155 A C 2.021 179.564 177.584 -0.068 0.000 1.188 155 A CA 2.048 54.032 52.037 -0.087 0.000 0.631 155 A CB -0.414 18.558 19.000 -0.048 0.000 0.822 155 A HN 0.371 nan 8.150 nan 0.000 0.447 156 K N -0.796 119.561 120.400 -0.072 0.000 2.025 156 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 156 K C 2.344 178.909 176.600 -0.058 0.000 1.049 156 K CA 1.335 57.590 56.287 -0.053 0.000 0.933 156 K CB -0.212 32.262 32.500 -0.044 0.000 0.714 156 K HN 0.543 nan 8.250 nan 0.000 0.438 157 Q N 0.172 119.923 119.800 -0.082 0.000 2.248 157 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 157 Q C 1.151 177.114 176.000 -0.061 0.000 0.984 157 Q CA 1.068 56.826 55.803 -0.074 0.000 0.875 157 Q CB 0.004 28.682 28.738 -0.100 0.000 0.910 157 Q HN 0.282 nan 8.270 nan 0.000 0.433 158 L N 1.363 122.548 121.223 -0.064 0.000 2.728 158 L HA -0.007 4.332 4.340 -0.000 0.000 0.235 158 L C 0.169 177.023 176.870 -0.027 0.000 1.197 158 L CA 0.076 54.890 54.840 -0.045 0.000 0.992 158 L CB -0.218 41.812 42.059 -0.049 0.000 1.263 158 L HN 0.305 nan 8.230 nan 0.000 0.484 159 N N -1.695 116.988 118.700 -0.027 0.000 2.586 159 N HA -0.309 4.431 4.740 -0.000 0.000 0.244 159 N C -0.250 175.255 175.510 -0.008 0.000 1.215 159 N CA 1.314 54.354 53.050 -0.017 0.000 0.796 159 N CB -2.121 36.359 38.487 -0.011 0.000 1.185 159 N HN 0.357 nan 8.380 nan 0.000 0.577 160 L N -0.708 120.511 121.223 -0.007 0.000 2.467 160 L HA 0.213 4.553 4.340 -0.000 0.000 0.270 160 L C 0.817 177.686 176.870 -0.002 0.000 1.205 160 L CA 0.131 54.975 54.840 0.006 0.000 0.828 160 L CB 0.334 42.404 42.059 0.018 0.000 1.101 160 L HN 0.175 nan 8.230 nan 0.000 0.479 161 E N 3.353 123.554 120.200 0.001 0.000 2.063 161 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 161 E C -0.724 175.873 176.600 -0.005 0.000 0.919 161 E CA -0.336 56.061 56.400 -0.005 0.000 0.756 161 E CB 1.689 31.383 29.700 -0.010 0.000 1.120 161 E HN 0.455 nan 8.360 nan 0.000 0.414 162 L N 2.379 123.601 121.223 -0.000 0.000 2.399 162 L HA 0.231 4.571 4.340 -0.000 0.000 0.266 162 L C -0.066 176.806 176.870 0.004 0.000 1.114 162 L CA -0.453 54.391 54.840 0.007 0.000 0.804 162 L CB 0.955 43.025 42.059 0.019 0.000 1.146 162 L HN 0.351 nan 8.230 nan 0.000 0.451 163 D N 0.601 121.004 120.400 0.005 0.000 2.163 163 D HA 0.118 4.758 4.640 -0.000 0.000 0.248 163 D C 0.472 176.781 176.300 0.015 0.000 1.035 163 D CA -0.452 53.549 54.000 0.002 0.000 0.872 163 D CB 1.408 42.202 40.800 -0.011 0.000 1.183 163 D HN 0.353 nan 8.370 nan 0.000 0.445 164 D N 1.146 121.554 120.400 0.013 0.000 2.191 164 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 164 D C 1.577 177.892 176.300 0.026 0.000 1.003 164 D CA 1.449 55.462 54.000 0.021 0.000 0.867 164 D CB 0.108 40.917 40.800 0.015 0.000 0.926 164 D HN 0.472 nan 8.370 nan 0.000 0.450 165 A N 0.094 122.924 122.820 0.017 0.000 2.030 165 A HA 0.303 4.623 4.320 -0.000 0.000 0.215 165 A C 2.197 179.796 177.584 0.026 0.000 1.164 165 A CA 1.260 53.306 52.037 0.016 0.000 0.697 165 A CB -0.161 18.840 19.000 0.001 0.000 0.827 165 A HN 0.209 nan 8.150 nan 0.000 0.457 166 A N 0.465 123.301 122.820 0.028 0.000 1.898 166 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 166 A C 1.970 179.600 177.584 0.076 0.000 1.183 166 A CA 1.648 53.713 52.037 0.046 0.000 0.622 166 A CB -0.632 18.389 19.000 0.035 0.000 0.824 166 A HN 0.487 nan 8.150 nan 0.000 0.444 167 N N 0.149 118.891 118.700 0.071 0.000 2.091 167 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 167 N C 1.837 177.413 175.510 0.110 0.000 1.021 167 N CA 2.233 55.339 53.050 0.092 0.000 0.862 167 N CB -0.399 38.133 38.487 0.074 0.000 1.018 167 N HN 0.668 nan 8.380 nan 0.000 0.429 168 Q N -0.681 119.173 119.800 0.090 0.000 2.050 168 Q HA -0.045 4.294 4.340 -0.000 0.000 0.202 168 Q C 1.990 178.066 176.000 0.127 0.000 0.980 168 Q CA 1.305 57.168 55.803 0.099 0.000 0.840 168 Q CB -0.041 28.737 28.738 0.066 0.000 0.898 168 Q HN 0.169 nan 8.270 nan 0.000 0.424 169 V N 0.781 120.755 119.914 0.100 0.000 3.041 169 V HA -0.141 3.978 4.120 -0.000 0.000 0.260 169 V C 1.854 178.047 176.094 0.166 0.000 1.105 169 V CA 0.960 63.320 62.300 0.100 0.000 1.125 169 V CB -0.175 31.671 31.823 0.039 0.000 0.730 169 V HN 0.359 nan 8.190 nan 0.000 0.479 170 L N -1.614 119.728 121.223 0.199 0.000 2.095 170 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 170 L C 2.511 179.567 176.870 0.311 0.000 1.080 170 L CA 1.264 56.284 54.840 0.301 0.000 0.759 170 L CB -0.661 41.563 42.059 0.275 0.000 0.914 170 L HN 0.375 nan 8.230 nan 0.000 0.439 171 C N -1.040 118.402 119.300 0.237 0.000 2.435 171 C HA -0.196 4.264 4.460 -0.000 0.000 0.279 171 C C 2.730 177.829 174.990 0.183 0.000 1.321 171 C CA 0.328 59.467 59.018 0.203 0.000 1.752 171 C CB -0.677 27.165 27.740 0.170 0.000 1.959 171 C HN 0.514 nan 8.230 nan 0.000 0.500 172 Y N 0.372 120.720 120.300 0.079 0.000 2.089 172 Y HA -0.244 4.305 4.550 -0.001 0.000 0.282 172 Y C 2.561 178.479 175.900 0.030 0.000 1.139 172 Y CA 2.149 60.278 58.100 0.049 0.000 1.123 172 Y CB -0.588 37.863 38.460 -0.015 0.000 0.980 172 Y HN 0.296 nan 8.280 nan 0.000 0.493 173 C N -0.568 118.818 119.300 0.143 0.000 2.432 173 C HA -0.091 4.369 4.460 -0.000 0.000 0.282 173 C C 1.637 176.349 174.990 -0.463 0.000 1.388 173 C CA 1.034 59.929 59.018 -0.206 0.000 1.777 173 C CB -1.510 25.900 27.740 -0.551 0.000 1.882 173 C HN 0.688 nan 8.230 nan 0.000 0.520 174 Y N -0.656 119.669 120.300 0.040 0.000 2.588 174 Y HA 0.224 4.774 4.550 -0.000 0.000 0.247 174 Y C 0.764 176.612 175.900 -0.087 0.000 1.157 174 Y CA -0.439 57.651 58.100 -0.018 0.000 1.215 174 Y CB -0.113 38.364 38.460 0.028 0.000 1.245 174 Y HN 0.217 nan 8.280 nan 0.000 0.534 175 E N 1.116 121.317 120.200 0.003 0.000 2.829 175 E HA 0.006 4.355 4.350 -0.000 0.000 0.264 175 E C 1.393 177.879 176.600 -0.189 0.000 0.922 175 E CA 1.426 57.791 56.400 -0.057 0.000 0.960 175 E CB 0.129 29.818 29.700 -0.018 0.000 0.918 175 E HN 0.652 nan 8.360 nan 0.000 0.497 176 G N 4.098 112.810 108.800 -0.146 0.000 2.189 176 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 176 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 176 G C 0.325 175.123 174.900 -0.169 0.000 0.975 176 G CA 0.592 45.587 45.100 -0.175 0.000 0.644 176 G HN 0.646 nan 8.290 nan 0.000 0.537 177 N N 0.211 118.838 118.700 -0.121 0.000 2.813 177 N HA 0.404 5.143 4.740 -0.000 0.000 0.282 177 N C 1.548 177.016 175.510 -0.070 0.000 1.748 177 N CA -0.419 52.580 53.050 -0.086 0.000 0.860 177 N CB -0.036 38.445 38.487 -0.010 0.000 1.204 177 N HN 0.192 nan 8.380 nan 0.000 0.490 178 L N 0.350 121.489 121.223 -0.140 0.000 2.127 178 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 178 L C 2.003 178.849 176.870 -0.040 0.000 1.089 178 L CA 0.905 55.657 54.840 -0.148 0.000 0.757 178 L CB -0.182 41.688 42.059 -0.315 0.000 0.899 178 L HN 0.395 nan 8.230 nan 0.000 0.434 179 L N -0.137 121.054 121.223 -0.054 0.000 2.191 179 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 179 L C 2.377 179.210 176.870 -0.062 0.000 1.103 179 L CA 1.798 56.618 54.840 -0.034 0.000 0.769 179 L CB -0.327 41.706 42.059 -0.043 0.000 0.908 179 L HN 0.134 nan 8.230 nan 0.000 0.438 180 A N -1.270 121.492 122.820 -0.098 0.000 2.044 180 A HA 0.044 4.364 4.320 -0.000 0.000 0.213 180 A C 2.028 179.307 177.584 -0.508 0.000 1.169 180 A CA 0.851 52.768 52.037 -0.200 0.000 0.724 180 A CB -0.561 18.400 19.000 -0.065 0.000 0.840 180 A HN 0.406 nan 8.150 nan 0.000 0.463 181 L N -0.139 120.856 121.223 -0.380 0.000 2.109 181 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 181 L C 2.528 179.318 176.870 -0.134 0.000 1.086 181 L CA 1.934 56.566 54.840 -0.346 0.000 0.760 181 L CB -0.635 41.440 42.059 0.027 0.000 0.910 181 L HN 0.312 nan 8.230 nan 0.000 0.437 182 A N -1.105 121.702 122.820 -0.021 0.000 1.898 182 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 182 A C 2.214 179.768 177.584 -0.049 0.000 1.181 182 A CA 1.758 53.808 52.037 0.022 0.000 0.620 182 A CB -0.536 18.510 19.000 0.076 0.000 0.819 182 A HN 0.621 nan 8.150 nan 0.000 0.442 183 Q N -0.841 118.906 119.800 -0.088 0.000 2.297 183 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 183 Q C 2.306 178.243 176.000 -0.106 0.000 0.962 183 Q CA 0.766 56.518 55.803 -0.085 0.000 0.879 183 Q CB -0.307 28.383 28.738 -0.079 0.000 0.947 183 Q HN 0.694 nan 8.270 nan 0.000 0.462 184 A N 0.920 123.625 122.820 -0.191 0.000 1.908 184 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 184 A C 1.963 179.523 177.584 -0.040 0.000 1.181 184 A CA 1.191 53.133 52.037 -0.158 0.000 0.627 184 A CB -0.543 18.259 19.000 -0.329 0.000 0.818 184 A HN 0.287 nan 8.150 nan 0.000 0.445 185 L N -1.488 119.713 121.223 -0.037 0.000 2.034 185 L HA -0.131 4.208 4.340 -0.000 0.000 0.203 185 L C 2.598 179.465 176.870 -0.005 0.000 1.074 185 L CA 1.430 56.269 54.840 -0.002 0.000 0.748 185 L CB -0.885 41.164 42.059 -0.018 0.000 0.905 185 L HN 0.454 nan 8.230 nan 0.000 0.439 186 E N 0.233 120.418 120.200 -0.024 0.000 2.113 186 E HA -0.344 4.006 4.350 -0.000 0.000 0.210 186 E C 2.337 178.921 176.600 -0.027 0.000 1.040 186 E CA 1.801 58.185 56.400 -0.026 0.000 0.847 186 E CB -0.125 29.555 29.700 -0.033 0.000 0.755 186 E HN 0.246 nan 8.360 nan 0.000 0.459 187 R N 0.219 120.700 120.500 -0.031 0.000 2.120 187 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 187 R C 2.298 178.572 176.300 -0.042 0.000 1.123 187 R CA 0.921 56.997 56.100 -0.040 0.000 0.975 187 R CB -0.053 30.227 30.300 -0.034 0.000 0.866 187 R HN 0.204 nan 8.270 nan 0.000 0.446 188 L N -0.068 121.163 121.223 0.012 0.000 2.375 188 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 188 L C 2.391 179.321 176.870 0.100 0.000 1.108 188 L CA 0.803 55.691 54.840 0.080 0.000 0.830 188 L CB -0.011 42.156 42.059 0.181 0.000 0.959 188 L HN 0.227 nan 8.230 nan 0.000 0.457 189 S N -0.395 115.336 115.700 0.052 0.000 2.436 189 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 189 S C 1.872 176.475 174.600 0.005 0.000 1.014 189 S CA 0.444 58.675 58.200 0.051 0.000 0.950 189 S CB -0.319 62.899 63.200 0.030 0.000 0.784 189 S HN 0.341 nan 8.310 nan 0.000 0.504 190 L N 0.474 121.672 121.223 -0.042 0.000 2.217 190 L HA 0.096 4.435 4.340 -0.000 0.000 0.211 190 L C 2.565 179.335 176.870 -0.166 0.000 1.107 190 L CA 0.749 55.541 54.840 -0.081 0.000 0.783 190 L CB -0.498 41.513 42.059 -0.081 0.000 0.919 190 L HN 0.357 nan 8.230 nan 0.000 0.442 191 L N -1.361 119.707 121.223 -0.259 0.000 2.023 191 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 191 L C 0.361 176.803 176.870 -0.713 0.000 1.073 191 L CA 1.253 55.718 54.840 -0.626 0.000 0.745 191 L CB -0.045 41.434 42.059 -0.968 0.000 0.900 191 L HN 0.315 nan 8.230 nan 0.000 0.435 192 W N -0.386 120.914 121.300 0.001 0.000 2.463 192 W HA 0.300 4.960 4.660 -0.000 0.000 0.316 192 W C -1.982 174.535 176.519 -0.003 0.000 1.004 192 W CA -1.696 55.649 57.345 -0.000 0.000 1.309 192 W CB 0.389 29.849 29.460 0.002 0.000 1.288 192 W HN -0.049 nan 8.180 nan 0.000 0.423 193 P HA -0.134 nan 4.420 nan 0.000 0.230 193 P C 0.918 178.281 177.300 0.104 0.000 1.158 193 P CA 1.394 64.555 63.100 0.102 0.000 0.769 193 P CB 0.526 32.266 31.700 0.066 0.000 0.807 194 D N -0.257 120.228 120.400 0.141 0.000 2.126 194 D HA -0.123 4.516 4.640 -0.000 0.000 0.190 194 D C 1.827 178.165 176.300 0.064 0.000 1.001 194 D CA 2.272 56.323 54.000 0.085 0.000 0.841 194 D CB -0.895 39.941 40.800 0.060 0.000 0.949 194 D HN 0.207 nan 8.370 nan 0.000 0.446 195 G N 0.028 108.884 108.800 0.093 0.000 2.176 195 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 195 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 195 G C 0.148 175.070 174.900 0.036 0.000 0.979 195 G CA 0.418 45.557 45.100 0.066 0.000 0.641 195 G HN 0.576 nan 8.290 nan 0.000 0.530 196 K N 0.685 121.090 120.400 0.008 0.000 2.253 196 K HA 0.676 4.995 4.320 -0.000 0.000 0.277 196 K C 0.029 176.569 176.600 -0.100 0.000 1.053 196 K CA -0.978 55.281 56.287 -0.047 0.000 0.892 196 K CB 0.879 33.336 32.500 -0.072 0.000 1.102 196 K HN 0.163 nan 8.250 nan 0.000 0.469 197 L N 4.892 126.074 121.223 -0.068 0.000 2.504 197 L HA 0.143 4.483 4.340 -0.000 0.000 0.249 197 L C 0.603 177.411 176.870 -0.103 0.000 1.120 197 L CA -0.856 53.935 54.840 -0.081 0.000 0.997 197 L CB 0.600 42.669 42.059 0.016 0.000 1.349 197 L HN 0.893 nan 8.230 nan 0.000 0.439 198 T N -1.920 112.527 114.554 -0.179 0.000 2.791 198 T HA 0.007 4.357 4.350 -0.000 0.000 0.323 198 T C 1.164 175.800 174.700 -0.106 0.000 1.082 198 T CA -0.274 61.741 62.100 -0.142 0.000 1.084 198 T CB 1.322 70.081 68.868 -0.181 0.000 0.992 198 T HN 0.343 nan 8.240 nan 0.000 0.547 199 L N 2.912 124.094 121.223 -0.067 0.000 1.976 199 L HA 0.116 4.456 4.340 -0.000 0.000 0.209 199 L C -0.475 176.372 176.870 -0.040 0.000 1.071 199 L CA 1.784 56.602 54.840 -0.037 0.000 0.746 199 L CB -1.414 40.629 42.059 -0.026 0.000 0.890 199 L HN 0.650 nan 8.230 nan 0.000 0.432 200 P HA -0.209 nan 4.420 nan 0.000 0.218 200 P C 1.461 178.740 177.300 -0.034 0.000 1.148 200 P CA 1.634 64.711 63.100 -0.038 0.000 0.822 200 P CB -0.143 31.528 31.700 -0.047 0.000 0.784 201 R N -0.359 120.065 120.500 -0.127 0.000 2.070 201 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 201 R C 2.440 178.792 176.300 0.087 0.000 1.137 201 R CA 1.165 57.140 56.100 -0.207 0.000 0.945 201 R CB -1.057 28.752 30.300 -0.818 0.000 0.845 201 R HN 0.035 nan 8.270 nan 0.000 0.430 202 V N 0.800 120.748 119.914 0.055 0.000 2.515 202 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 202 V C 1.991 178.173 176.094 0.146 0.000 1.058 202 V CA 1.700 64.095 62.300 0.158 0.000 1.064 202 V CB -0.290 31.600 31.823 0.111 0.000 0.675 202 V HN 0.331 nan 8.190 nan 0.000 0.461 203 E N -0.162 120.092 120.200 0.089 0.000 2.086 203 E HA -0.318 4.032 4.350 -0.000 0.000 0.200 203 E C 2.217 178.873 176.600 0.092 0.000 1.012 203 E CA 1.878 58.319 56.400 0.069 0.000 0.812 203 E CB -0.133 29.586 29.700 0.033 0.000 0.743 203 E HN 0.625 nan 8.360 nan 0.000 0.453 204 Q N -1.533 118.341 119.800 0.124 0.000 2.436 204 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 204 Q C 0.936 177.008 176.000 0.120 0.000 0.965 204 Q CA 0.838 56.712 55.803 0.119 0.000 0.910 204 Q CB 0.392 29.214 28.738 0.141 0.000 0.980 204 Q HN 0.260 nan 8.270 nan 0.000 0.491 205 A N -0.494 122.417 122.820 0.152 0.000 2.503 205 A HA 0.279 4.599 4.320 -0.000 0.000 0.263 205 A C 0.024 177.697 177.584 0.148 0.000 1.258 205 A CA -0.222 51.892 52.037 0.129 0.000 0.936 205 A CB 0.799 19.883 19.000 0.140 0.000 1.070 205 A HN 0.087 nan 8.150 nan 0.000 0.522 206 V N 1.608 121.612 119.914 0.151 0.000 2.612 206 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 206 V C -0.337 175.826 176.094 0.116 0.000 1.046 206 V CA -0.515 61.895 62.300 0.183 0.000 0.946 206 V CB 1.722 33.639 31.823 0.157 0.000 1.003 206 V HN 0.812 nan 8.190 nan 0.000 0.459 207 N N 1.112 119.887 118.700 0.124 0.000 2.240 207 N HA 0.439 5.179 4.740 -0.000 0.000 0.302 207 N C -1.354 174.109 175.510 -0.079 0.000 1.106 207 N CA -0.900 52.177 53.050 0.046 0.000 0.778 207 N CB 1.875 40.410 38.487 0.080 0.000 1.431 207 N HN 0.489 nan 8.380 nan 0.000 0.479 208 D N 0.846 121.224 120.400 -0.036 0.000 2.317 208 D HA 0.452 5.092 4.640 -0.000 0.000 0.252 208 D C -0.956 175.312 176.300 -0.055 0.000 1.174 208 D CA -0.264 53.714 54.000 -0.035 0.000 0.866 208 D CB 0.777 41.651 40.800 0.123 0.000 1.127 208 D HN 0.743 nan 8.370 nan 0.000 0.467 209 A N 3.304 126.048 122.820 -0.128 0.000 3.411 209 A HA 0.588 4.908 4.320 -0.000 0.000 0.238 209 A C -0.280 177.252 177.584 -0.086 0.000 1.140 209 A CA -0.249 51.753 52.037 -0.058 0.000 0.980 209 A CB -0.071 18.962 19.000 0.054 0.000 1.371 209 A HN 0.630 nan 8.150 nan 0.000 0.700 210 A N 0.437 123.135 122.820 -0.203 0.000 2.316 210 A HA 0.650 4.970 4.320 -0.000 0.000 0.284 210 A C -0.265 177.006 177.584 -0.521 0.000 1.115 210 A CA -0.233 51.559 52.037 -0.409 0.000 0.812 210 A CB 0.153 18.793 19.000 -0.600 0.000 1.064 210 A HN 0.997 nan 8.150 nan 0.000 0.489 211 H N 0.926 119.602 119.070 -0.656 0.000 2.504 211 H HA 0.627 5.183 4.556 -0.001 0.000 0.322 211 H C -1.279 173.530 175.328 -0.865 0.000 1.055 211 H CA -0.357 55.357 56.048 -0.557 0.000 1.231 211 H CB 0.375 29.953 29.762 -0.306 0.000 1.417 211 H HN 0.478 nan 8.280 nan 0.000 0.472 212 F N 1.663 121.311 119.950 -0.503 0.000 2.594 212 F HA 0.410 4.937 4.527 -0.000 0.000 0.335 212 F C 0.681 176.137 175.800 -0.572 0.000 1.058 212 F CA -0.833 56.804 58.000 -0.605 0.000 0.981 212 F CB 1.922 40.672 39.000 -0.416 0.000 1.289 212 F HN 0.526 nan 8.300 nan 0.000 0.490 213 T N -2.579 111.860 114.554 -0.192 0.000 2.952 213 T HA 0.391 4.741 4.350 -0.000 0.000 0.286 213 T C -2.340 172.397 174.700 0.061 0.000 1.024 213 T CA -2.242 59.860 62.100 0.004 0.000 1.029 213 T CB 1.879 70.889 68.868 0.237 0.000 1.094 213 T HN 0.200 nan 8.240 nan 0.000 0.515 214 P HA -0.019 nan 4.420 nan 0.000 0.218 214 P C 1.048 178.368 177.300 0.033 0.000 1.146 214 P CA 1.133 64.168 63.100 -0.109 0.000 0.813 214 P CB -0.205 31.286 31.700 -0.348 0.000 0.778 215 F N -1.399 118.692 119.950 0.236 0.000 2.102 215 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 215 F C 2.611 178.518 175.800 0.178 0.000 1.105 215 F CA 1.224 59.326 58.000 0.170 0.000 1.239 215 F CB -1.191 37.867 39.000 0.096 0.000 0.991 215 F HN 0.127 nan 8.300 nan 0.000 0.474 216 H N -2.154 117.081 119.070 0.276 0.000 2.460 216 H HA -0.269 4.288 4.556 0.000 0.000 0.297 216 H C 1.928 177.331 175.328 0.125 0.000 1.103 216 H CA 1.575 57.726 56.048 0.171 0.000 1.292 216 H CB -0.396 29.481 29.762 0.192 0.000 1.376 216 H HN 0.493 nan 8.280 nan 0.000 0.531 217 W N 1.983 123.322 121.300 0.065 0.000 2.444 217 W HA -0.133 4.527 4.660 0.001 0.000 0.308 217 W C 2.564 179.081 176.519 -0.004 0.000 1.183 217 W CA 1.593 58.923 57.345 -0.024 0.000 1.340 217 W CB -0.653 28.785 29.460 -0.035 0.000 1.138 217 W HN -0.016 nan 8.180 nan 0.000 0.510 218 V N -0.101 119.799 119.914 -0.024 0.000 2.343 218 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 218 V C 1.891 177.901 176.094 -0.141 0.000 1.051 218 V CA 2.605 64.769 62.300 -0.227 0.000 1.036 218 V CB -1.202 30.583 31.823 -0.063 0.000 0.654 218 V HN 0.024 nan 8.190 nan 0.000 0.451 219 D N 1.652 122.029 120.400 -0.038 0.000 2.106 219 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 219 D C 2.313 178.561 176.300 -0.087 0.000 0.997 219 D CA 2.421 56.382 54.000 -0.065 0.000 0.834 219 D CB -0.649 40.110 40.800 -0.069 0.000 0.956 219 D HN 0.627 nan 8.370 nan 0.000 0.448 220 A N 0.142 122.914 122.820 -0.080 0.000 1.933 220 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 220 A C 2.380 179.886 177.584 -0.130 0.000 1.175 220 A CA 0.910 52.900 52.037 -0.079 0.000 0.628 220 A CB -0.674 18.302 19.000 -0.039 0.000 0.814 220 A HN 0.208 nan 8.150 nan 0.000 0.444 221 L N -0.666 120.412 121.223 -0.241 0.000 1.976 221 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 221 L C 2.529 179.304 176.870 -0.159 0.000 1.071 221 L CA 1.158 55.846 54.840 -0.253 0.000 0.746 221 L CB -0.730 41.069 42.059 -0.433 0.000 0.890 221 L HN 0.342 nan 8.230 nan 0.000 0.432 222 L N -0.707 120.426 121.223 -0.150 0.000 2.085 222 L HA -0.324 4.016 4.340 -0.000 0.000 0.218 222 L C 2.447 179.278 176.870 -0.066 0.000 1.080 222 L CA 1.767 56.551 54.840 -0.094 0.000 0.776 222 L CB -0.355 41.655 42.059 -0.081 0.000 0.891 222 L HN 0.432 nan 8.230 nan 0.000 0.437 223 M N -1.815 117.745 119.600 -0.066 0.000 2.495 223 M HA 0.112 4.592 4.480 -0.000 0.000 0.237 223 M C 1.379 177.654 176.300 -0.041 0.000 1.131 223 M CA 0.757 56.029 55.300 -0.046 0.000 1.032 223 M CB 0.518 33.093 32.600 -0.041 0.000 1.513 223 M HN 0.420 nan 8.290 nan 0.000 0.488 224 G N 1.381 110.149 108.800 -0.054 0.000 2.179 224 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 224 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 224 G C -0.060 174.813 174.900 -0.045 0.000 0.977 224 G CA -0.082 44.989 45.100 -0.049 0.000 0.641 224 G HN 0.479 nan 8.290 nan 0.000 0.533 225 K N 1.341 121.719 120.400 -0.036 0.000 2.336 225 K HA 0.391 4.711 4.320 -0.000 0.000 0.290 225 K C 1.502 178.093 176.600 -0.014 0.000 1.067 225 K CA 0.489 56.764 56.287 -0.020 0.000 0.962 225 K CB 0.954 33.450 32.500 -0.008 0.000 1.008 225 K HN 0.415 nan 8.250 nan 0.000 0.467 226 S N 2.787 118.480 115.700 -0.011 0.000 2.475 226 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 226 S C 1.848 176.471 174.600 0.039 0.000 1.042 226 S CA 0.031 58.234 58.200 0.006 0.000 0.935 226 S CB 0.066 63.257 63.200 -0.015 0.000 0.801 226 S HN 0.602 nan 8.310 nan 0.000 0.509 227 K N 1.498 121.917 120.400 0.032 0.000 2.063 227 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 227 K C 2.475 179.127 176.600 0.087 0.000 1.048 227 K CA 1.310 57.630 56.287 0.054 0.000 0.928 227 K CB -0.228 32.294 32.500 0.036 0.000 0.713 227 K HN 0.389 nan 8.250 nan 0.000 0.442 228 R N 0.449 120.991 120.500 0.069 0.000 2.097 228 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 228 R C 2.132 178.471 176.300 0.064 0.000 1.135 228 R CA 1.967 58.105 56.100 0.063 0.000 0.934 228 R CB -0.640 29.676 30.300 0.027 0.000 0.846 228 R HN 0.296 nan 8.270 nan 0.000 0.431 229 A N 1.153 124.022 122.820 0.082 0.000 1.870 229 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 229 A C 2.263 179.967 177.584 0.200 0.000 1.224 229 A CA 2.084 54.237 52.037 0.193 0.000 0.650 229 A CB -1.152 17.953 19.000 0.174 0.000 0.836 229 A HN 0.430 nan 8.150 nan 0.000 0.454 230 L N -1.569 119.752 121.223 0.164 0.000 2.089 230 L HA -0.276 4.063 4.340 -0.000 0.000 0.213 230 L C 2.648 179.589 176.870 0.118 0.000 1.079 230 L CA 2.289 57.212 54.840 0.139 0.000 0.758 230 L CB -0.952 41.178 42.059 0.119 0.000 0.891 230 L HN 0.722 nan 8.230 nan 0.000 0.433 231 H N 0.367 119.446 119.070 0.014 0.000 2.326 231 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 231 H C 2.210 177.495 175.328 -0.071 0.000 1.081 231 H CA 1.567 57.617 56.048 0.004 0.000 1.334 231 H CB -0.040 29.735 29.762 0.021 0.000 1.385 231 H HN 0.139 nan 8.280 nan 0.000 0.504 232 I N 0.098 120.552 120.570 -0.194 0.000 2.264 232 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 232 I C 2.291 178.258 176.117 -0.249 0.000 1.111 232 I CA 1.010 62.047 61.300 -0.438 0.000 1.382 232 I CB -0.367 37.345 38.000 -0.480 0.000 1.060 232 I HN 0.307 nan 8.210 nan 0.000 0.418 233 L N 0.274 121.384 121.223 -0.188 0.000 1.961 233 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 233 L C 2.753 179.482 176.870 -0.235 0.000 1.072 233 L CA 1.757 56.482 54.840 -0.192 0.000 0.749 233 L CB -0.805 41.215 42.059 -0.064 0.000 0.889 233 L HN 0.376 nan 8.230 nan 0.000 0.432 234 Q N -0.504 119.178 119.800 -0.196 0.000 2.248 234 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 234 Q C 2.054 177.890 176.000 -0.273 0.000 0.984 234 Q CA 1.430 57.087 55.803 -0.243 0.000 0.875 234 Q CB 0.112 28.775 28.738 -0.124 0.000 0.910 234 Q HN 0.503 nan 8.270 nan 0.000 0.433 235 Q N 0.265 119.916 119.800 -0.248 0.000 2.123 235 Q HA 0.018 4.358 4.340 -0.000 0.000 0.196 235 Q C 2.242 178.116 176.000 -0.210 0.000 0.958 235 Q CA 0.623 56.300 55.803 -0.210 0.000 0.841 235 Q CB -0.161 28.493 28.738 -0.139 0.000 0.915 235 Q HN 0.442 nan 8.270 nan 0.000 0.455 236 L N 0.326 121.433 121.223 -0.193 0.000 2.187 236 L HA -0.190 4.149 4.340 -0.000 0.000 0.213 236 L C 2.580 179.297 176.870 -0.255 0.000 1.100 236 L CA 0.970 55.709 54.840 -0.169 0.000 0.765 236 L CB -0.172 41.833 42.059 -0.091 0.000 0.904 236 L HN 0.199 nan 8.230 nan 0.000 0.437 237 R N 0.043 120.191 120.500 -0.586 0.000 2.056 237 R HA -0.081 4.259 4.340 -0.000 0.000 0.227 237 R C 2.067 178.109 176.300 -0.429 0.000 1.149 237 R CA 1.063 56.642 56.100 -0.868 0.000 0.937 237 R CB -0.216 29.361 30.300 -1.205 0.000 0.835 237 R HN 0.273 nan 8.270 nan 0.000 0.430 238 L N 0.823 121.844 121.223 -0.336 0.000 2.642 238 L HA -0.095 4.245 4.340 -0.000 0.000 0.236 238 L C 1.258 178.036 176.870 -0.152 0.000 1.169 238 L CA 1.011 55.722 54.840 -0.214 0.000 0.851 238 L CB -0.383 41.572 42.059 -0.172 0.000 0.968 238 L HN 0.321 nan 8.230 nan 0.000 0.453 239 E N 0.235 120.342 120.200 -0.156 0.000 2.452 239 E HA 0.099 4.449 4.350 -0.000 0.000 0.197 239 E C 1.150 177.710 176.600 -0.066 0.000 1.022 239 E CA 0.388 56.728 56.400 -0.099 0.000 0.890 239 E CB 0.444 30.072 29.700 -0.121 0.000 0.918 239 E HN 0.490 nan 8.360 nan 0.000 0.496 240 G N 2.044 110.798 108.800 -0.076 0.000 2.212 240 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.255 240 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.255 240 G C 0.039 174.966 174.900 0.045 0.000 1.062 240 G CA 0.306 45.398 45.100 -0.015 0.000 0.815 240 G HN 0.162 nan 8.290 nan 0.000 0.497 241 S N 0.598 116.343 115.700 0.075 0.000 2.562 241 S HA 0.319 4.789 4.470 -0.000 0.000 0.281 241 S C 0.684 175.360 174.600 0.127 0.000 1.333 241 S CA -0.397 57.852 58.200 0.081 0.000 1.052 241 S CB 0.716 63.948 63.200 0.053 0.000 0.884 241 S HN 0.394 nan 8.310 nan 0.000 0.506 242 E N 3.653 123.875 120.200 0.036 0.000 2.351 242 E HA 0.059 4.409 4.350 -0.000 0.000 0.266 242 E C -1.729 174.817 176.600 -0.089 0.000 1.031 242 E CA -1.618 54.783 56.400 0.001 0.000 0.911 242 E CB 0.436 30.128 29.700 -0.013 0.000 0.986 242 E HN 0.353 nan 8.360 nan 0.000 0.446 243 P HA -0.127 nan 4.420 nan 0.000 0.222 243 P C 1.326 178.445 177.300 -0.301 0.000 1.147 243 P CA 0.547 63.366 63.100 -0.467 0.000 0.790 243 P CB 0.220 31.507 31.700 -0.689 0.000 0.780 244 V N -0.347 119.462 119.914 -0.175 0.000 2.332 244 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 244 V C 2.261 178.296 176.094 -0.098 0.000 1.055 244 V CA 1.669 63.900 62.300 -0.114 0.000 1.038 244 V CB -1.353 30.430 31.823 -0.065 0.000 0.651 244 V HN 0.097 nan 8.190 nan 0.000 0.450 245 I N -0.436 120.073 120.570 -0.100 0.000 2.361 245 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 245 I C 2.348 178.406 176.117 -0.100 0.000 1.133 245 I CA 1.280 62.528 61.300 -0.087 0.000 1.413 245 I CB -0.297 37.647 38.000 -0.093 0.000 1.073 245 I HN 0.272 nan 8.210 nan 0.000 0.424 246 L N 0.057 121.192 121.223 -0.146 0.000 2.005 246 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 246 L C 2.596 179.484 176.870 0.030 0.000 1.072 246 L CA 1.435 56.210 54.840 -0.108 0.000 0.744 246 L CB -0.757 41.075 42.059 -0.378 0.000 0.895 246 L HN 0.261 nan 8.230 nan 0.000 0.433 247 L N -0.334 120.862 121.223 -0.044 0.000 1.978 247 L HA -0.266 4.074 4.340 -0.000 0.000 0.218 247 L C 2.972 179.860 176.870 0.029 0.000 1.075 247 L CA 1.508 56.351 54.840 0.005 0.000 0.767 247 L CB -0.789 41.242 42.059 -0.046 0.000 0.890 247 L HN 0.337 nan 8.230 nan 0.000 0.434 248 R N -0.171 120.332 120.500 0.006 0.000 2.120 248 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 248 R C 2.249 178.577 176.300 0.048 0.000 1.123 248 R CA 1.891 58.004 56.100 0.022 0.000 0.975 248 R CB -0.990 29.319 30.300 0.015 0.000 0.866 248 R HN 0.603 nan 8.270 nan 0.000 0.446 249 T N -0.794 113.790 114.554 0.050 0.000 2.937 249 T HA -0.038 4.312 4.350 -0.000 0.000 0.260 249 T C 1.943 176.703 174.700 0.099 0.000 1.051 249 T CA 0.401 62.551 62.100 0.083 0.000 1.141 249 T CB -0.296 68.576 68.868 0.007 0.000 0.879 249 T HN 0.110 nan 8.240 nan 0.000 0.459 250 L N 1.282 122.574 121.223 0.115 0.000 2.187 250 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 250 L C 2.598 179.474 176.870 0.010 0.000 1.100 250 L CA 1.823 56.681 54.840 0.029 0.000 0.765 250 L CB -0.829 41.253 42.059 0.038 0.000 0.904 250 L HN 0.412 nan 8.230 nan 0.000 0.437 251 Q N -0.653 119.169 119.800 0.036 0.000 2.096 251 Q HA -0.194 4.146 4.340 -0.000 0.000 0.197 251 Q C 2.354 178.375 176.000 0.034 0.000 0.964 251 Q CA 1.069 56.887 55.803 0.026 0.000 0.838 251 Q CB -0.108 28.646 28.738 0.027 0.000 0.906 251 Q HN 0.493 nan 8.270 nan 0.000 0.444 252 R N -0.019 120.515 120.500 0.057 0.000 2.133 252 R HA -0.157 4.182 4.340 -0.000 0.000 0.247 252 R C 2.041 178.373 176.300 0.055 0.000 1.151 252 R CA 1.727 57.869 56.100 0.070 0.000 0.971 252 R CB 0.070 30.435 30.300 0.107 0.000 0.866 252 R HN 0.342 nan 8.270 nan 0.000 0.447 253 E N -0.021 120.204 120.200 0.041 0.000 2.166 253 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 253 E C 1.929 178.525 176.600 -0.006 0.000 0.967 253 E CA 0.401 56.812 56.400 0.019 0.000 0.840 253 E CB -0.098 29.606 29.700 0.006 0.000 0.795 253 E HN 0.187 nan 8.360 nan 0.000 0.470 254 L N 0.923 122.137 121.223 -0.016 0.000 2.093 254 L HA -0.058 4.281 4.340 -0.000 0.000 0.208 254 L C 2.167 179.029 176.870 -0.013 0.000 1.085 254 L CA 1.116 55.940 54.840 -0.026 0.000 0.755 254 L CB -0.212 41.828 42.059 -0.033 0.000 0.904 254 L HN 0.035 nan 8.230 nan 0.000 0.435 255 L N -1.181 120.041 121.223 -0.001 0.000 2.093 255 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 255 L C 2.517 179.385 176.870 -0.003 0.000 1.085 255 L CA 1.089 55.931 54.840 0.003 0.000 0.755 255 L CB -0.615 41.453 42.059 0.015 0.000 0.904 255 L HN 0.357 nan 8.230 nan 0.000 0.435 256 L N -0.011 121.210 121.223 -0.004 0.000 2.042 256 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 256 L C 2.446 179.280 176.870 -0.061 0.000 1.076 256 L CA 1.589 56.407 54.840 -0.037 0.000 0.749 256 L CB -0.300 41.747 42.059 -0.020 0.000 0.893 256 L HN 0.095 nan 8.230 nan 0.000 0.432 257 L N -1.738 119.466 121.223 -0.032 0.000 1.971 257 L HA -0.289 4.050 4.340 -0.000 0.000 0.215 257 L C 2.499 179.350 176.870 -0.032 0.000 1.072 257 L CA 1.695 56.518 54.840 -0.027 0.000 0.758 257 L CB -0.872 41.175 42.059 -0.019 0.000 0.889 257 L HN 0.126 nan 8.230 nan 0.000 0.433 258 V N 0.381 120.281 119.914 -0.023 0.000 2.250 258 V HA -0.392 3.728 4.120 -0.000 0.000 0.253 258 V C 2.278 178.361 176.094 -0.019 0.000 1.065 258 V CA 2.522 64.812 62.300 -0.017 0.000 1.039 258 V CB -0.755 31.063 31.823 -0.009 0.000 0.647 258 V HN 0.534 nan 8.190 nan 0.000 0.446 259 N N -0.650 118.034 118.700 -0.026 0.000 2.309 259 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 259 N C 1.566 177.052 175.510 -0.040 0.000 1.018 259 N CA 1.169 54.209 53.050 -0.016 0.000 0.876 259 N CB -0.157 38.336 38.487 0.010 0.000 0.972 259 N HN 0.482 nan 8.380 nan 0.000 0.434 260 L N -0.187 120.980 121.223 -0.094 0.000 2.049 260 L HA -0.039 4.300 4.340 -0.000 0.000 0.203 260 L C 2.207 179.038 176.870 -0.064 0.000 1.074 260 L CA 0.856 55.628 54.840 -0.114 0.000 0.749 260 L CB -0.489 41.476 42.059 -0.157 0.000 0.907 260 L HN 0.076 nan 8.230 nan 0.000 0.439 261 K N 0.431 120.804 120.400 -0.045 0.000 2.228 261 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 261 K C 2.108 178.704 176.600 -0.006 0.000 1.045 261 K CA 1.390 57.662 56.287 -0.025 0.000 0.931 261 K CB -0.029 32.461 32.500 -0.016 0.000 0.727 261 K HN 0.163 nan 8.250 nan 0.000 0.458 262 R N -0.360 120.141 120.500 0.003 0.000 2.052 262 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 262 R C 2.278 178.616 176.300 0.062 0.000 1.165 262 R CA 1.659 57.777 56.100 0.031 0.000 0.939 262 R CB -0.333 29.981 30.300 0.023 0.000 0.834 262 R HN 0.332 nan 8.270 nan 0.000 0.435 263 Q N 0.790 120.615 119.800 0.041 0.000 2.443 263 Q HA -0.116 4.223 4.340 -0.000 0.000 0.213 263 Q C 1.897 177.937 176.000 0.068 0.000 0.982 263 Q CA 1.465 57.304 55.803 0.060 0.000 0.894 263 Q CB -0.142 28.617 28.738 0.035 0.000 0.947 263 Q HN 0.331 nan 8.270 nan 0.000 0.480 264 S N 0.101 115.811 115.700 0.018 0.000 2.447 264 S HA -0.019 4.451 4.470 -0.000 0.000 0.233 264 S C 2.000 176.596 174.600 -0.007 0.000 1.006 264 S CA 0.632 58.818 58.200 -0.024 0.000 0.957 264 S CB -0.012 63.155 63.200 -0.055 0.000 0.773 264 S HN 0.399 nan 8.310 nan 0.000 0.507 265 A N 1.292 124.124 122.820 0.020 0.000 1.970 265 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 265 A C 2.110 179.625 177.584 -0.116 0.000 1.170 265 A CA 1.001 53.007 52.037 -0.051 0.000 0.645 265 A CB -0.733 18.220 19.000 -0.079 0.000 0.816 265 A HN 0.722 nan 8.150 nan 0.000 0.447 266 H N -0.050 119.006 119.070 -0.023 0.000 2.287 266 H HA 0.017 4.574 4.556 0.002 0.000 0.309 266 H C 0.824 176.139 175.328 -0.022 0.000 1.059 266 H CA 1.559 57.595 56.048 -0.019 0.000 1.357 266 H CB -0.330 29.424 29.762 -0.014 0.000 1.409 266 H HN 0.572 nan 8.280 nan 0.000 0.515 267 T N 0.457 115.077 114.554 0.109 0.000 2.945 267 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 267 T C -2.561 172.135 174.700 -0.007 0.000 1.025 267 T CA -2.056 60.067 62.100 0.039 0.000 1.039 267 T CB 2.243 71.130 68.868 0.031 0.000 1.068 267 T HN -0.054 nan 8.240 nan 0.000 0.497 268 P HA 0.225 nan 4.420 nan 0.000 0.275 268 P C 0.896 178.143 177.300 -0.088 0.000 1.266 268 P CA -0.823 62.254 63.100 -0.037 0.000 0.793 268 P CB 0.414 32.104 31.700 -0.018 0.000 1.074 269 L N 0.928 122.080 121.223 -0.118 0.000 1.994 269 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 269 L C 2.390 179.074 176.870 -0.309 0.000 1.071 269 L CA 1.850 56.527 54.840 -0.272 0.000 0.745 269 L CB -1.017 40.932 42.059 -0.183 0.000 0.892 269 L HN 0.279 nan 8.230 nan 0.000 0.431 270 R N -1.012 119.452 120.500 -0.060 0.000 2.139 270 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 270 R C 2.041 178.382 176.300 0.069 0.000 1.145 270 R CA 1.279 57.430 56.100 0.084 0.000 0.976 270 R CB -0.343 30.010 30.300 0.088 0.000 0.866 270 R HN 0.550 nan 8.270 nan 0.000 0.449 271 A N 0.566 123.389 122.820 0.004 0.000 1.898 271 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 271 A C 2.117 179.715 177.584 0.024 0.000 1.183 271 A CA 0.609 52.657 52.037 0.018 0.000 0.622 271 A CB -0.264 18.738 19.000 0.004 0.000 0.824 271 A HN 0.166 nan 8.150 nan 0.000 0.444 272 L N -1.577 119.623 121.223 -0.039 0.000 2.017 272 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 272 L C 2.452 179.403 176.870 0.136 0.000 1.073 272 L CA 1.276 56.121 54.840 0.008 0.000 0.745 272 L CB -0.734 41.245 42.059 -0.134 0.000 0.894 272 L HN 0.325 nan 8.230 nan 0.000 0.432 273 F N 0.694 120.705 119.950 0.101 0.000 2.154 273 F HA -0.258 4.269 4.527 -0.001 0.000 0.301 273 F C 2.415 178.274 175.800 0.099 0.000 1.087 273 F CA 1.132 59.186 58.000 0.090 0.000 1.274 273 F CB -0.778 38.254 39.000 0.054 0.000 1.009 273 F HN 0.186 nan 8.300 nan 0.000 0.485 274 D N 0.013 120.564 120.400 0.252 0.000 2.091 274 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 274 D C 2.261 178.617 176.300 0.093 0.000 0.980 274 D CA 0.931 55.015 54.000 0.139 0.000 0.831 274 D CB -0.366 40.489 40.800 0.090 0.000 0.987 274 D HN 0.200 nan 8.370 nan 0.000 0.460 275 K N 0.088 120.529 120.400 0.069 0.000 2.107 275 K HA -0.190 4.129 4.320 -0.000 0.000 0.211 275 K C 1.856 178.400 176.600 -0.094 0.000 1.049 275 K CA 1.223 57.488 56.287 -0.038 0.000 0.927 275 K CB -0.228 32.220 32.500 -0.087 0.000 0.714 275 K HN 0.435 nan 8.250 nan 0.000 0.452 276 H N -0.229 118.875 119.070 0.056 0.000 2.563 276 H HA 0.156 4.711 4.556 -0.001 0.000 0.264 276 H C -0.181 175.179 175.328 0.054 0.000 0.957 276 H CA 0.142 56.227 56.048 0.061 0.000 1.173 276 H CB 0.444 30.261 29.762 0.092 0.000 1.420 276 H HN 0.131 nan 8.280 nan 0.000 0.551 277 R N 0.363 120.948 120.500 0.141 0.000 3.076 277 R HA -0.108 4.232 4.340 -0.000 0.000 0.261 277 R C -1.063 175.290 176.300 0.087 0.000 0.930 277 R CA -0.043 56.093 56.100 0.059 0.000 0.649 277 R CB -1.983 28.312 30.300 -0.009 0.000 1.350 277 R HN -0.054 nan 8.270 nan 0.000 0.453 278 V N 2.636 122.627 119.914 0.130 0.000 2.334 278 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 278 V C 0.723 176.880 176.094 0.104 0.000 1.040 278 V CA -0.448 61.928 62.300 0.127 0.000 0.866 278 V CB 0.247 32.136 31.823 0.111 0.000 1.019 278 V HN 0.375 nan 8.190 nan 0.000 0.468 279 W N 4.468 125.736 121.300 -0.054 0.000 2.635 279 W HA -0.094 4.565 4.660 -0.002 0.000 0.329 279 W C 1.718 178.175 176.519 -0.103 0.000 1.004 279 W CA 0.379 57.682 57.345 -0.070 0.000 1.150 279 W CB 0.316 29.726 29.460 -0.084 0.000 1.098 279 W HN 0.606 nan 8.180 nan 0.000 0.553 280 Q N 2.717 122.602 119.800 0.142 0.000 2.112 280 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 280 Q C 1.793 177.794 176.000 0.000 0.000 0.987 280 Q CA 2.215 58.040 55.803 0.037 0.000 0.858 280 Q CB -0.645 28.114 28.738 0.036 0.000 0.905 280 Q HN 0.747 nan 8.270 nan 0.000 0.420 281 N N 0.191 118.913 118.700 0.037 0.000 2.396 281 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 281 N C 1.482 176.942 175.510 -0.082 0.000 1.028 281 N CA 0.755 53.788 53.050 -0.028 0.000 0.893 281 N CB -0.309 38.157 38.487 -0.035 0.000 0.967 281 N HN 0.063 nan 8.380 nan 0.000 0.440 282 R N 0.541 120.989 120.500 -0.085 0.000 2.148 282 R HA 0.162 4.501 4.340 -0.000 0.000 0.223 282 R C 1.760 177.942 176.300 -0.196 0.000 1.088 282 R CA 0.382 56.404 56.100 -0.130 0.000 0.985 282 R CB -0.096 30.145 30.300 -0.098 0.000 0.880 282 R HN 0.432 nan 8.270 nan 0.000 0.451 283 R N -0.499 119.840 120.500 -0.270 0.000 2.120 283 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 283 R C 2.205 178.253 176.300 -0.420 0.000 1.123 283 R CA 1.284 57.037 56.100 -0.577 0.000 0.975 283 R CB -0.410 29.511 30.300 -0.631 0.000 0.866 283 R HN 0.237 nan 8.270 nan 0.000 0.446 284 G N 1.223 109.904 108.800 -0.198 0.000 2.424 284 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 284 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 284 G C 1.479 176.340 174.900 -0.065 0.000 1.202 284 G CA 0.412 45.457 45.100 -0.093 0.000 0.793 284 G HN 0.113 nan 8.290 nan 0.000 0.534 285 M N -0.133 119.419 119.600 -0.079 0.000 2.151 285 M HA -0.197 4.283 4.480 -0.000 0.000 0.256 285 M C 2.712 178.991 176.300 -0.035 0.000 1.072 285 M CA 1.882 57.146 55.300 -0.060 0.000 1.090 285 M CB -0.211 32.341 32.600 -0.081 0.000 1.294 285 M HN 0.169 nan 8.290 nan 0.000 0.415 286 M N -0.620 118.951 119.600 -0.048 0.000 2.088 286 M HA -0.193 4.287 4.480 -0.000 0.000 0.256 286 M C 2.299 178.678 176.300 0.131 0.000 1.071 286 M CA 2.200 57.523 55.300 0.039 0.000 1.097 286 M CB -2.029 30.602 32.600 0.052 0.000 1.315 286 M HN 0.524 nan 8.290 nan 0.000 0.406 287 G N -0.219 108.698 108.800 0.195 0.000 2.491 287 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.218 287 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.218 287 G C 1.319 176.275 174.900 0.094 0.000 1.180 287 G CA 1.563 46.789 45.100 0.210 0.000 0.774 287 G HN 0.498 nan 8.290 nan 0.000 0.562 288 E N 1.257 121.489 120.200 0.055 0.000 2.086 288 E HA -0.198 4.152 4.350 -0.000 0.000 0.205 288 E C 2.634 179.247 176.600 0.022 0.000 1.027 288 E CA 2.179 58.595 56.400 0.026 0.000 0.830 288 E CB -0.843 28.860 29.700 0.006 0.000 0.751 288 E HN 0.354 nan 8.360 nan 0.000 0.456 289 A N 0.345 123.177 122.820 0.020 0.000 1.845 289 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 289 A C 2.495 180.089 177.584 0.017 0.000 1.195 289 A CA 1.594 53.636 52.037 0.009 0.000 0.616 289 A CB -0.992 18.007 19.000 -0.002 0.000 0.832 289 A HN 0.354 nan 8.150 nan 0.000 0.443 290 L N 0.039 121.283 121.223 0.035 0.000 2.089 290 L HA -0.282 4.057 4.340 -0.000 0.000 0.213 290 L C 2.401 179.280 176.870 0.015 0.000 1.079 290 L CA 1.414 56.269 54.840 0.024 0.000 0.758 290 L CB -0.597 41.481 42.059 0.033 0.000 0.891 290 L HN 0.465 nan 8.230 nan 0.000 0.433 291 N N -0.147 118.567 118.700 0.022 0.000 2.171 291 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 291 N C 1.945 177.462 175.510 0.012 0.000 1.021 291 N CA 1.180 54.239 53.050 0.015 0.000 0.854 291 N CB -0.115 38.384 38.487 0.020 0.000 0.994 291 N HN 0.383 nan 8.380 nan 0.000 0.426 292 R N 0.463 120.970 120.500 0.012 0.000 2.161 292 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 292 R C 0.193 176.503 176.300 0.017 0.000 1.055 292 R CA 0.289 56.398 56.100 0.014 0.000 0.996 292 R CB 0.104 30.411 30.300 0.011 0.000 0.901 292 R HN 0.052 nan 8.270 nan 0.000 0.456 293 L N 2.677 123.907 121.223 0.011 0.000 2.295 293 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 293 L C 0.115 176.987 176.870 0.003 0.000 1.035 293 L CA -0.874 53.971 54.840 0.008 0.000 0.806 293 L CB 1.818 43.877 42.059 0.001 0.000 1.214 293 L HN 0.221 nan 8.230 nan 0.000 0.426 294 S N 1.223 116.923 115.700 0.001 0.000 2.600 294 S HA 0.019 4.489 4.470 -0.000 0.000 0.265 294 S C 0.633 175.229 174.600 -0.006 0.000 1.325 294 S CA -0.530 57.668 58.200 -0.003 0.000 1.002 294 S CB 1.211 64.407 63.200 -0.006 0.000 0.921 294 S HN 0.738 nan 8.310 nan 0.000 0.554 295 Q N 0.339 120.136 119.800 -0.006 0.000 2.500 295 Q HA -0.059 4.281 4.340 -0.000 0.000 0.213 295 Q C 1.037 177.032 176.000 -0.008 0.000 0.974 295 Q CA 1.511 57.310 55.803 -0.006 0.000 0.918 295 Q CB -0.439 28.297 28.738 -0.003 0.000 0.980 295 Q HN 0.914 nan 8.270 nan 0.000 0.505 296 T N -1.002 113.546 114.554 -0.010 0.000 3.042 296 T HA 0.023 4.373 4.350 -0.000 0.000 0.245 296 T C 1.442 176.132 174.700 -0.017 0.000 1.029 296 T CA 0.316 62.408 62.100 -0.013 0.000 1.120 296 T CB -0.004 68.855 68.868 -0.015 0.000 0.917 296 T HN 0.264 nan 8.240 nan 0.000 0.467 297 Q N 0.739 120.528 119.800 -0.018 0.000 2.084 297 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 297 Q C 2.254 178.244 176.000 -0.017 0.000 0.978 297 Q CA 1.101 56.891 55.803 -0.021 0.000 0.844 297 Q CB -0.391 28.338 28.738 -0.015 0.000 0.898 297 Q HN 0.444 nan 8.270 nan 0.000 0.426 298 L N 0.125 121.339 121.223 -0.014 0.000 2.042 298 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 298 L C 2.686 179.548 176.870 -0.014 0.000 1.076 298 L CA 1.274 56.105 54.840 -0.015 0.000 0.749 298 L CB -0.454 41.597 42.059 -0.013 0.000 0.893 298 L HN 0.254 nan 8.230 nan 0.000 0.432 299 R N 0.153 120.645 120.500 -0.012 0.000 2.073 299 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 299 R C 2.281 178.573 176.300 -0.012 0.000 1.134 299 R CA 1.585 57.678 56.100 -0.011 0.000 0.952 299 R CB -0.112 30.183 30.300 -0.010 0.000 0.850 299 R HN 0.485 nan 8.270 nan 0.000 0.433 300 Q N -0.148 119.644 119.800 -0.015 0.000 2.124 300 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 300 Q C 2.162 178.155 176.000 -0.013 0.000 0.977 300 Q CA 1.385 57.179 55.803 -0.016 0.000 0.850 300 Q CB -0.199 28.526 28.738 -0.022 0.000 0.901 300 Q HN 0.396 nan 8.270 nan 0.000 0.429 301 A N 1.041 123.853 122.820 -0.014 0.000 1.873 301 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 301 A C 2.420 179.998 177.584 -0.010 0.000 1.193 301 A CA 1.841 53.870 52.037 -0.013 0.000 0.629 301 A CB -0.993 17.994 19.000 -0.020 0.000 0.826 301 A HN 0.225 nan 8.150 nan 0.000 0.447 302 V N -0.062 119.845 119.914 -0.011 0.000 2.407 302 V HA -0.300 3.819 4.120 -0.000 0.000 0.248 302 V C 2.715 178.804 176.094 -0.007 0.000 1.055 302 V CA 2.330 64.625 62.300 -0.008 0.000 1.049 302 V CB -0.770 31.048 31.823 -0.007 0.000 0.662 302 V HN 0.761 nan 8.190 nan 0.000 0.455 303 Q N -0.721 119.074 119.800 -0.008 0.000 2.079 303 Q HA -0.214 4.125 4.340 -0.000 0.000 0.200 303 Q C 2.242 178.237 176.000 -0.008 0.000 0.974 303 Q CA 1.735 57.533 55.803 -0.009 0.000 0.840 303 Q CB -0.100 28.633 28.738 -0.009 0.000 0.898 303 Q HN 0.550 nan 8.270 nan 0.000 0.430 304 L N 0.391 121.611 121.223 -0.006 0.000 2.056 304 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 304 L C 2.165 179.034 176.870 -0.001 0.000 1.078 304 L CA 1.173 56.012 54.840 -0.002 0.000 0.749 304 L CB -0.594 41.467 42.059 0.004 0.000 0.901 304 L HN 0.330 nan 8.230 nan 0.000 0.433 305 L N -0.848 120.376 121.223 0.001 0.000 2.013 305 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 305 L C 2.358 179.222 176.870 -0.009 0.000 1.073 305 L CA 2.548 57.389 54.840 0.002 0.000 0.753 305 L CB -1.046 41.015 42.059 0.004 0.000 0.890 305 L HN 0.352 nan 8.230 nan 0.000 0.432 306 T N -0.663 113.884 114.554 -0.011 0.000 2.720 306 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 306 T C 2.024 176.710 174.700 -0.023 0.000 1.037 306 T CA 1.625 63.715 62.100 -0.017 0.000 1.144 306 T CB -0.279 68.581 68.868 -0.014 0.000 0.864 306 T HN 0.342 nan 8.240 nan 0.000 0.444 307 R N 0.538 121.027 120.500 -0.019 0.000 2.115 307 R HA -0.075 4.264 4.340 -0.000 0.000 0.230 307 R C 2.956 179.237 176.300 -0.030 0.000 1.111 307 R CA 1.685 57.771 56.100 -0.023 0.000 0.976 307 R CB -0.490 29.800 30.300 -0.016 0.000 0.870 307 R HN 0.570 nan 8.270 nan 0.000 0.445 308 T N -1.636 112.901 114.554 -0.029 0.000 2.942 308 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 308 T C 1.754 176.420 174.700 -0.057 0.000 1.062 308 T CA 1.156 63.231 62.100 -0.041 0.000 1.139 308 T CB 0.131 68.975 68.868 -0.040 0.000 0.883 308 T HN 0.273 nan 8.240 nan 0.000 0.468 309 E N 0.981 121.150 120.200 -0.050 0.000 2.072 309 E HA -0.024 4.325 4.350 -0.000 0.000 0.191 309 E C 2.186 178.746 176.600 -0.066 0.000 0.985 309 E CA 0.996 57.363 56.400 -0.056 0.000 0.801 309 E CB -0.605 29.071 29.700 -0.041 0.000 0.750 309 E HN 0.553 nan 8.360 nan 0.000 0.452 310 L N 0.219 121.405 121.223 -0.061 0.000 2.017 310 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 310 L C 2.613 179.423 176.870 -0.099 0.000 1.073 310 L CA 1.729 56.523 54.840 -0.077 0.000 0.745 310 L CB -0.608 41.415 42.059 -0.060 0.000 0.894 310 L HN 0.279 nan 8.230 nan 0.000 0.432 311 T N 0.048 114.555 114.554 -0.078 0.000 2.778 311 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 311 T C 1.671 176.315 174.700 -0.094 0.000 1.050 311 T CA 1.442 63.495 62.100 -0.077 0.000 1.137 311 T CB -0.139 68.700 68.868 -0.048 0.000 0.860 311 T HN 0.104 nan 8.240 nan 0.000 0.468 312 L N 1.020 122.188 121.223 -0.091 0.000 2.049 312 L HA 0.123 4.463 4.340 -0.000 0.000 0.203 312 L C 1.879 178.679 176.870 -0.117 0.000 1.074 312 L CA 1.858 56.650 54.840 -0.080 0.000 0.749 312 L CB -0.375 41.638 42.059 -0.077 0.000 0.907 312 L HN 0.042 nan 8.230 nan 0.000 0.439 313 K N -1.172 119.140 120.400 -0.147 0.000 2.393 313 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 313 K C 1.562 177.939 176.600 -0.370 0.000 1.026 313 K CA 0.595 56.775 56.287 -0.179 0.000 1.064 313 K CB 0.445 32.892 32.500 -0.088 0.000 0.833 313 K HN 0.557 nan 8.250 nan 0.000 0.521 314 Q N 0.478 120.033 119.800 -0.407 0.000 2.581 314 Q HA -0.011 4.328 4.340 -0.000 0.000 0.222 314 Q C 0.616 176.275 176.000 -0.569 0.000 0.904 314 Q CA 0.456 56.005 55.803 -0.424 0.000 0.923 314 Q CB 0.533 29.145 28.738 -0.208 0.000 1.117 314 Q HN -0.001 nan 8.270 nan 0.000 0.618 315 D N -0.230 119.941 120.400 -0.381 0.000 2.349 315 D HA 0.039 4.678 4.640 -0.000 0.000 0.215 315 D C -0.500 175.713 176.300 -0.145 0.000 1.016 315 D CA 0.181 54.051 54.000 -0.217 0.000 0.870 315 D CB 0.095 40.836 40.800 -0.099 0.000 0.917 315 D HN 0.324 nan 8.370 nan 0.000 0.524 316 Y N -0.758 119.537 120.300 -0.008 0.000 3.305 316 Y HA -0.222 4.328 4.550 -0.000 0.000 0.212 316 Y C 1.237 177.135 175.900 -0.003 0.000 1.248 316 Y CA -0.018 58.078 58.100 -0.006 0.000 1.359 316 Y CB -1.710 36.748 38.460 -0.003 0.000 1.407 316 Y HN -0.037 nan 8.280 nan 0.000 0.572 317 G N 0.017 108.857 108.800 0.066 0.000 2.507 317 G HA2 0.372 4.331 3.960 -0.000 0.000 0.271 317 G HA3 0.372 4.331 3.960 -0.000 0.000 0.271 317 G C 0.416 175.348 174.900 0.054 0.000 1.189 317 G CA -0.365 44.764 45.100 0.049 0.000 0.859 317 G HN 0.303 nan 8.290 nan 0.000 0.542 318 Q N 0.173 120.006 119.800 0.055 0.000 2.349 318 Q HA 0.052 4.392 4.340 -0.000 0.000 0.209 318 Q C 2.581 178.626 176.000 0.075 0.000 0.920 318 Q CA 0.953 56.798 55.803 0.071 0.000 0.901 318 Q CB -0.049 28.728 28.738 0.065 0.000 1.021 318 Q HN 0.493 nan 8.270 nan 0.000 0.519 319 S N 0.895 116.625 115.700 0.050 0.000 2.400 319 S HA -0.235 4.234 4.470 -0.000 0.000 0.234 319 S C 2.036 176.663 174.600 0.044 0.000 1.049 319 S CA 1.344 59.572 58.200 0.047 0.000 1.039 319 S CB -0.819 62.396 63.200 0.024 0.000 0.856 319 S HN 0.188 nan 8.310 nan 0.000 0.465 320 V N 0.603 120.514 119.914 -0.005 0.000 2.257 320 V HA -0.335 3.785 4.120 -0.000 0.000 0.257 320 V C 2.053 178.066 176.094 -0.135 0.000 1.077 320 V CA 2.385 64.620 62.300 -0.108 0.000 1.063 320 V CB -0.965 30.734 31.823 -0.206 0.000 0.664 320 V HN 0.631 nan 8.190 nan 0.000 0.450 321 W N -0.530 120.748 121.300 -0.036 0.000 2.342 321 W HA -0.117 4.543 4.660 -0.001 0.000 0.297 321 W C 2.425 178.923 176.519 -0.035 0.000 1.213 321 W CA 1.326 58.637 57.345 -0.057 0.000 1.251 321 W CB -0.366 29.055 29.460 -0.066 0.000 1.136 321 W HN 0.239 nan 8.180 nan 0.000 0.526 322 A N -0.511 122.431 122.820 0.203 0.000 2.218 322 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 322 A C 1.605 179.245 177.584 0.094 0.000 1.168 322 A CA 0.729 52.848 52.037 0.136 0.000 0.804 322 A CB -0.364 18.697 19.000 0.102 0.000 0.834 322 A HN 0.335 nan 8.150 nan 0.000 0.482 323 E N -0.385 119.853 120.200 0.064 0.000 2.318 323 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 323 E C 1.436 178.071 176.600 0.059 0.000 0.998 323 E CA 0.327 56.752 56.400 0.042 0.000 0.859 323 E CB -0.018 29.687 29.700 0.008 0.000 0.812 323 E HN 0.611 nan 8.360 nan 0.000 0.492 324 L N 0.897 122.158 121.223 0.063 0.000 2.209 324 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 324 L C 2.240 179.234 176.870 0.206 0.000 1.094 324 L CA 0.635 55.552 54.840 0.127 0.000 0.790 324 L CB -0.103 41.963 42.059 0.011 0.000 0.932 324 L HN 0.037 nan 8.230 nan 0.000 0.447 325 E N 0.374 120.676 120.200 0.170 0.000 2.110 325 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 325 E C 2.135 178.824 176.600 0.148 0.000 0.988 325 E CA 1.341 57.843 56.400 0.171 0.000 0.804 325 E CB -0.176 29.604 29.700 0.135 0.000 0.745 325 E HN 0.570 nan 8.360 nan 0.000 0.458 326 G N 1.670 110.541 108.800 0.118 0.000 2.424 326 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.214 326 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.214 326 G C 1.546 176.505 174.900 0.099 0.000 1.202 326 G CA 0.365 45.522 45.100 0.096 0.000 0.793 326 G HN 0.176 nan 8.290 nan 0.000 0.534 327 L N 1.334 122.617 121.223 0.100 0.000 2.197 327 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 327 L C 2.716 179.641 176.870 0.091 0.000 1.095 327 L CA 2.137 57.030 54.840 0.088 0.000 0.764 327 L CB -0.581 41.539 42.059 0.101 0.000 0.897 327 L HN 0.176 nan 8.230 nan 0.000 0.436 328 S N -1.090 114.702 115.700 0.153 0.000 2.377 328 S HA -0.004 4.465 4.470 -0.000 0.000 0.223 328 S C 1.822 176.470 174.600 0.079 0.000 1.030 328 S CA 1.150 59.430 58.200 0.134 0.000 0.970 328 S CB -0.189 63.190 63.200 0.299 0.000 0.830 328 S HN 0.487 nan 8.310 nan 0.000 0.473 329 L N 1.027 122.313 121.223 0.104 0.000 2.093 329 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 329 L C 2.330 179.299 176.870 0.164 0.000 1.085 329 L CA 0.673 55.576 54.840 0.105 0.000 0.755 329 L CB -0.531 41.598 42.059 0.117 0.000 0.904 329 L HN 0.291 nan 8.230 nan 0.000 0.435 330 L N -0.020 121.281 121.223 0.131 0.000 2.131 330 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 330 L C 1.843 178.787 176.870 0.124 0.000 1.092 330 L CA 1.631 56.544 54.840 0.121 0.000 0.759 330 L CB -0.222 41.859 42.059 0.037 0.000 0.903 330 L HN 0.157 nan 8.230 nan 0.000 0.435 331 L N -0.496 120.762 121.223 0.058 0.000 2.672 331 L HA 0.043 4.383 4.340 -0.000 0.000 0.236 331 L C -0.095 176.784 176.870 0.015 0.000 1.186 331 L CA -0.374 54.473 54.840 0.012 0.000 0.977 331 L CB -0.467 41.553 42.059 -0.065 0.000 1.203 331 L HN 0.315 nan 8.230 nan 0.000 0.448 332 C N -0.482 118.860 119.300 0.069 0.000 3.465 332 C HA 0.412 4.871 4.460 -0.000 0.000 0.193 332 C C 0.337 175.252 174.990 -0.126 0.000 1.515 332 C CA -0.689 58.316 59.018 -0.022 0.000 1.340 332 C CB -0.748 26.953 27.740 -0.064 0.000 1.928 332 C HN 0.377 nan 8.230 nan 0.000 0.510 333 H N 0.000 119.062 119.070 -0.013 0.000 2.539 333 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 333 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 333 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496