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 2a7r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPHIDNDVKL DFKDVLLRPK RSTLKSRSEV DLTRSFSFRN SKQTYSGVPI DATA SEQUENCE IAANMDTVGT FEMAKVLcKF SLFTAVHKHY SLVQWQEFAG QNPDcLEHLA DATA SEQUENCE ASSGTGSSDF EQLEQILEAI PQVKYICLDV ANGYSEHFVE FVKDVRKRFP DATA SEQUENCE QHTIMAGNVV TGEMVEELIL SGADIIKVGI GPGSVCTTRK KTGVGYPQLS DATA SEQUENCE AVMECADAAH GLKGHIISDG GCSCPGDVAK AFGAGADFVM LGGMLAGHSE DATA SEQUENCE SGGELIERDG KKYKLFYXXX XXXXXXXXXX XXXXXXXXXG KTVEVPFKGD DATA SEQUENCE VEHTIRDILG GIRSTCTYVG AAKLKELSRR TTFIRVTQQ 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.399 55.300 0.166 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 P HA 0.380 nan 4.420 nan 0.000 0.281 2 P C -1.786 175.605 177.300 0.152 0.000 1.252 2 P CA 0.181 63.349 63.100 0.113 0.000 0.778 2 P CB 0.514 32.227 31.700 0.021 0.000 0.895 3 H N 1.042 120.106 119.070 -0.010 0.000 2.679 3 H HA 0.535 5.090 4.556 -0.001 0.000 0.367 3 H C -0.560 174.761 175.328 -0.013 0.000 1.162 3 H CA -1.257 54.785 56.048 -0.009 0.000 1.181 3 H CB 1.264 31.023 29.762 -0.005 0.000 1.693 3 H HN 0.275 nan 8.280 nan 0.000 0.538 4 I N 1.574 122.150 120.570 0.010 0.000 2.385 4 I HA 0.036 4.205 4.170 -0.001 0.000 0.294 4 I C 0.428 176.539 176.117 -0.009 0.000 0.988 4 I CA -0.548 60.723 61.300 -0.049 0.000 1.265 4 I CB 1.292 39.275 38.000 -0.028 0.000 1.388 4 I HN 0.531 nan 8.210 nan 0.000 0.480 5 D N 5.342 125.716 120.400 -0.043 0.000 2.343 5 D HA 0.060 4.699 4.640 -0.001 0.000 0.255 5 D C 0.809 177.103 176.300 -0.009 0.000 1.187 5 D CA 0.238 54.236 54.000 -0.003 0.000 0.875 5 D CB 0.761 41.546 40.800 -0.025 0.000 1.136 5 D HN 0.533 nan 8.370 nan 0.000 0.469 6 N N 2.606 121.314 118.700 0.013 0.000 2.025 6 N HA -0.208 4.531 4.740 -0.001 0.000 0.194 6 N C 0.236 175.741 175.510 -0.009 0.000 1.044 6 N CA 0.664 53.716 53.050 0.004 0.000 0.851 6 N CB -0.055 38.441 38.487 0.015 0.000 1.036 6 N HN 0.507 nan 8.380 nan 0.000 0.422 7 D N 1.187 121.585 120.400 -0.004 0.000 2.434 7 D HA 0.027 4.666 4.640 -0.001 0.000 0.252 7 D C -0.866 175.409 176.300 -0.041 0.000 1.185 7 D CA -0.019 53.974 54.000 -0.012 0.000 0.886 7 D CB 0.671 41.474 40.800 0.005 0.000 1.148 7 D HN -0.194 nan 8.370 nan 0.000 0.483 8 V N 4.950 124.836 119.914 -0.047 0.000 2.470 8 V HA 0.095 4.215 4.120 -0.001 0.000 0.276 8 V C 0.506 176.543 176.094 -0.095 0.000 1.040 8 V CA -0.333 61.922 62.300 -0.076 0.000 1.008 8 V CB 0.912 32.698 31.823 -0.062 0.000 0.990 8 V HN 0.477 nan 8.190 nan 0.000 0.477 9 K N 5.166 125.471 120.400 -0.157 0.000 2.322 9 K HA 0.531 4.850 4.320 -0.001 0.000 0.283 9 K C -0.636 175.864 176.600 -0.167 0.000 1.042 9 K CA -0.181 55.989 56.287 -0.195 0.000 0.958 9 K CB 0.660 32.919 32.500 -0.402 0.000 0.984 9 K HN 0.497 nan 8.250 nan 0.000 0.473 10 L N -0.126 121.016 121.223 -0.134 0.000 2.322 10 L HA 0.635 4.974 4.340 -0.001 0.000 0.269 10 L C 0.158 176.925 176.870 -0.171 0.000 1.012 10 L CA -0.653 54.107 54.840 -0.133 0.000 0.815 10 L CB 1.068 43.066 42.059 -0.102 0.000 1.295 10 L HN 0.353 nan 8.230 nan 0.000 0.438 11 D N -0.129 120.163 120.400 -0.179 0.000 2.487 11 D HA 0.372 5.011 4.640 -0.001 0.000 0.262 11 D C 1.045 177.249 176.300 -0.159 0.000 1.130 11 D CA -0.368 53.471 54.000 -0.268 0.000 1.038 11 D CB 1.249 41.903 40.800 -0.244 0.000 1.142 11 D HN 0.541 nan 8.370 nan 0.000 0.575 12 F N 0.725 120.612 119.950 -0.104 0.000 2.154 12 F HA -0.253 4.274 4.527 -0.001 0.000 0.301 12 F C 2.726 178.476 175.800 -0.083 0.000 1.087 12 F CA 1.322 59.256 58.000 -0.109 0.000 1.274 12 F CB -0.188 38.775 39.000 -0.061 0.000 1.009 12 F HN 0.307 nan 8.300 nan 0.000 0.485 13 K N 0.153 120.618 120.400 0.107 0.000 2.097 13 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 13 K C 1.252 177.864 176.600 0.020 0.000 1.049 13 K CA 1.919 58.238 56.287 0.053 0.000 0.933 13 K CB -1.143 31.369 32.500 0.021 0.000 0.717 13 K HN 0.275 nan 8.250 nan 0.000 0.442 14 D N -0.262 120.130 120.400 -0.013 0.000 2.371 14 D HA 0.112 4.751 4.640 -0.001 0.000 0.234 14 D C -0.207 176.081 176.300 -0.019 0.000 1.049 14 D CA 0.418 54.404 54.000 -0.024 0.000 0.907 14 D CB 0.291 41.061 40.800 -0.050 0.000 0.891 14 D HN 0.221 nan 8.370 nan 0.000 0.531 15 V N 0.222 120.130 119.914 -0.010 0.000 3.188 15 V HA 0.475 4.594 4.120 -0.001 0.000 0.305 15 V C -1.355 174.795 176.094 0.093 0.000 1.232 15 V CA -0.785 61.516 62.300 0.002 0.000 1.043 15 V CB 3.231 34.932 31.823 -0.203 0.000 1.068 15 V HN -0.116 nan 8.190 nan 0.000 0.439 16 L N 2.522 123.865 121.223 0.200 0.000 2.403 16 L HA 0.617 4.956 4.340 -0.001 0.000 0.253 16 L C -1.567 175.505 176.870 0.336 0.000 1.045 16 L CA -0.887 54.090 54.840 0.227 0.000 0.845 16 L CB 2.393 44.535 42.059 0.138 0.000 1.447 16 L HN 0.439 nan 8.230 nan 0.000 0.411 17 L N 1.484 122.841 121.223 0.223 0.000 2.272 17 L HA 0.452 4.791 4.340 -0.001 0.000 0.289 17 L C 0.065 176.980 176.870 0.074 0.000 1.032 17 L CA -0.147 54.761 54.840 0.113 0.000 0.810 17 L CB 1.356 43.452 42.059 0.061 0.000 1.205 17 L HN 0.422 nan 8.230 nan 0.000 0.422 18 R N 5.051 125.574 120.500 0.039 0.000 2.370 18 R HA 0.285 4.624 4.340 -0.001 0.000 0.309 18 R C -2.343 173.975 176.300 0.029 0.000 1.059 18 R CA -1.065 55.055 56.100 0.034 0.000 0.981 18 R CB 0.500 30.814 30.300 0.024 0.000 0.972 18 R HN 0.276 nan 8.270 nan 0.000 0.437 19 P HA 0.065 nan 4.420 nan 0.000 0.269 19 P C -1.198 176.118 177.300 0.026 0.000 1.215 19 P CA 0.031 63.156 63.100 0.042 0.000 0.780 19 P CB 0.659 32.362 31.700 0.006 0.000 0.898 20 K N 1.288 121.709 120.400 0.035 0.000 2.502 20 K HA 0.373 4.692 4.320 -0.001 0.000 0.257 20 K C -0.444 176.170 176.600 0.022 0.000 0.938 20 K CA -1.010 55.289 56.287 0.020 0.000 0.819 20 K CB 1.952 34.459 32.500 0.011 0.000 1.333 20 K HN 0.247 nan 8.250 nan 0.000 0.434 21 R N 1.604 122.111 120.500 0.012 0.000 2.538 21 R HA 0.062 4.402 4.340 -0.001 0.000 0.282 21 R C -0.042 176.266 176.300 0.014 0.000 1.009 21 R CA 0.689 56.796 56.100 0.011 0.000 1.063 21 R CB 0.278 30.581 30.300 0.005 0.000 0.945 21 R HN 0.947 nan 8.270 nan 0.000 0.414 22 S N -0.245 115.465 115.700 0.017 0.000 2.752 22 S HA 0.366 4.835 4.470 -0.001 0.000 0.284 22 S C 0.174 174.782 174.600 0.013 0.000 1.189 22 S CA -0.364 57.846 58.200 0.016 0.000 0.835 22 S CB 1.848 65.062 63.200 0.024 0.000 1.192 22 S HN 0.510 nan 8.310 nan 0.000 0.506 23 T N -1.150 113.409 114.554 0.010 0.000 3.170 23 T HA 0.386 4.735 4.350 -0.001 0.000 0.288 23 T C 0.241 174.946 174.700 0.008 0.000 0.992 23 T CA -0.404 61.700 62.100 0.007 0.000 0.909 23 T CB -0.547 68.322 68.868 0.002 0.000 1.133 23 T HN 0.532 nan 8.240 nan 0.000 0.530 24 L N 1.605 122.835 121.223 0.013 0.000 2.490 24 L HA 0.362 4.702 4.340 -0.001 0.000 0.274 24 L C 1.984 178.864 176.870 0.016 0.000 1.201 24 L CA -0.072 54.774 54.840 0.011 0.000 0.869 24 L CB 0.093 42.160 42.059 0.013 0.000 1.123 24 L HN 0.388 nan 8.230 nan 0.000 0.484 25 K N 3.393 123.798 120.400 0.008 0.000 1.987 25 K HA 0.184 4.503 4.320 -0.001 0.000 0.222 25 K C 0.895 177.507 176.600 0.019 0.000 1.029 25 K CA 1.613 57.906 56.287 0.010 0.000 1.011 25 K CB -0.875 31.627 32.500 0.003 0.000 0.769 25 K HN 0.884 nan 8.250 nan 0.000 0.444 26 S N -2.132 113.576 115.700 0.013 0.000 2.709 26 S HA 0.576 5.045 4.470 -0.001 0.000 0.302 26 S C 1.382 175.984 174.600 0.004 0.000 1.127 26 S CA 0.507 58.718 58.200 0.019 0.000 0.905 26 S CB 1.056 64.266 63.200 0.016 0.000 1.151 26 S HN 1.076 nan 8.310 nan 0.000 0.510 27 R N 0.518 121.019 120.500 0.002 0.000 2.303 27 R HA -0.006 4.333 4.340 -0.001 0.000 0.225 27 R C 2.182 178.462 176.300 -0.032 0.000 1.114 27 R CA 2.450 58.529 56.100 -0.035 0.000 1.007 27 R CB -1.792 28.484 30.300 -0.041 0.000 0.861 27 R HN 1.197 nan 8.270 nan 0.000 0.471 28 S N -1.161 114.530 115.700 -0.015 0.000 2.436 28 S HA 0.062 4.531 4.470 -0.001 0.000 0.228 28 S C 2.016 176.604 174.600 -0.019 0.000 1.014 28 S CA 0.892 59.084 58.200 -0.013 0.000 0.950 28 S CB 0.091 63.289 63.200 -0.005 0.000 0.784 28 S HN 0.760 nan 8.310 nan 0.000 0.504 29 E N 0.901 121.089 120.200 -0.020 0.000 2.505 29 E HA 0.370 4.719 4.350 -0.001 0.000 0.197 29 E C 0.343 176.922 176.600 -0.035 0.000 1.111 29 E CA 0.406 56.792 56.400 -0.023 0.000 0.887 29 E CB -0.780 28.910 29.700 -0.017 0.000 0.913 29 E HN 0.517 nan 8.360 nan 0.000 0.517 30 V N 1.568 121.457 119.914 -0.043 0.000 2.394 30 V HA 0.330 4.450 4.120 -0.001 0.000 0.282 30 V C -0.578 175.481 176.094 -0.059 0.000 1.031 30 V CA -0.989 61.276 62.300 -0.059 0.000 0.881 30 V CB 1.709 33.487 31.823 -0.074 0.000 0.982 30 V HN 0.381 nan 8.190 nan 0.000 0.451 31 D N 4.272 124.630 120.400 -0.070 0.000 2.396 31 D HA 0.314 4.953 4.640 -0.001 0.000 0.225 31 D C 0.507 176.746 176.300 -0.102 0.000 1.121 31 D CA -0.188 53.767 54.000 -0.075 0.000 0.853 31 D CB 1.342 42.096 40.800 -0.077 0.000 1.043 31 D HN 0.450 nan 8.370 nan 0.000 0.500 32 L N 3.061 124.229 121.223 -0.091 0.000 2.645 32 L HA 0.120 4.459 4.340 -0.001 0.000 0.234 32 L C 0.891 177.684 176.870 -0.128 0.000 1.165 32 L CA 0.045 54.811 54.840 -0.123 0.000 0.944 32 L CB -0.440 41.572 42.059 -0.078 0.000 1.149 32 L HN 0.381 nan 8.230 nan 0.000 0.446 33 T N -2.023 112.459 114.554 -0.119 0.000 2.929 33 T HA 0.623 4.973 4.350 -0.001 0.000 0.284 33 T C 0.006 174.586 174.700 -0.201 0.000 1.014 33 T CA -0.786 61.242 62.100 -0.122 0.000 1.051 33 T CB 2.317 71.128 68.868 -0.095 0.000 1.028 33 T HN 0.100 nan 8.240 nan 0.000 0.485 34 R N 0.344 120.696 120.500 -0.247 0.000 2.698 34 R HA 0.658 4.997 4.340 -0.001 0.000 0.275 34 R C -0.756 175.230 176.300 -0.524 0.000 1.001 34 R CA -0.715 55.105 56.100 -0.467 0.000 0.896 34 R CB 2.113 31.959 30.300 -0.757 0.000 1.218 34 R HN 0.926 nan 8.270 nan 0.000 0.462 35 S N 2.833 118.198 115.700 -0.558 0.000 2.437 35 S HA 0.708 5.178 4.470 -0.001 0.000 0.305 35 S C -0.579 173.726 174.600 -0.492 0.000 1.109 35 S CA -0.391 57.581 58.200 -0.381 0.000 1.099 35 S CB 0.400 63.472 63.200 -0.214 0.000 1.004 35 S HN 0.391 nan 8.310 nan 0.000 0.475 36 F N 1.728 121.649 119.950 -0.048 0.000 2.563 36 F HA 0.567 5.093 4.527 -0.001 0.000 0.316 36 F C 0.443 176.023 175.800 -0.366 0.000 1.076 36 F CA -0.776 57.083 58.000 -0.236 0.000 0.921 36 F CB 2.617 41.364 39.000 -0.422 0.000 1.209 36 F HN 0.476 nan 8.300 nan 0.000 0.462 37 S N 1.843 117.539 115.700 -0.007 0.000 2.718 37 S HA 0.519 4.988 4.470 -0.001 0.000 0.294 37 S C -0.915 173.738 174.600 0.087 0.000 1.157 37 S CA -0.698 57.469 58.200 -0.055 0.000 1.121 37 S CB -0.249 62.975 63.200 0.040 0.000 1.015 37 S HN 0.442 nan 8.310 nan 0.000 0.479 38 F N 2.616 122.775 119.950 0.349 0.000 2.578 38 F HA 0.239 4.766 4.527 -0.001 0.000 0.376 38 F C 2.167 178.055 175.800 0.147 0.000 1.085 38 F CA -0.700 57.476 58.000 0.293 0.000 1.260 38 F CB 0.581 39.738 39.000 0.262 0.000 1.095 38 F HN 0.623 nan 8.300 nan 0.000 0.573 39 R N 2.152 122.807 120.500 0.258 0.000 2.096 39 R HA -0.206 4.133 4.340 -0.001 0.000 0.240 39 R C 1.374 177.739 176.300 0.108 0.000 1.139 39 R CA 2.128 58.298 56.100 0.116 0.000 0.952 39 R CB -0.046 30.270 30.300 0.027 0.000 0.854 39 R HN 0.661 nan 8.270 nan 0.000 0.436 40 N N -0.432 118.337 118.700 0.116 0.000 2.428 40 N HA -0.076 4.663 4.740 -0.001 0.000 0.181 40 N C 1.715 177.283 175.510 0.095 0.000 1.028 40 N CA 1.407 54.504 53.050 0.078 0.000 0.877 40 N CB -0.208 38.303 38.487 0.039 0.000 1.064 40 N HN 0.257 nan 8.380 nan 0.000 0.434 41 S N 0.982 116.759 115.700 0.129 0.000 2.555 41 S HA 0.023 4.492 4.470 -0.001 0.000 0.230 41 S C 0.685 175.368 174.600 0.138 0.000 0.978 41 S CA 0.426 58.699 58.200 0.122 0.000 0.934 41 S CB -0.078 63.190 63.200 0.113 0.000 0.766 41 S HN 0.065 nan 8.310 nan 0.000 0.533 42 K N -0.348 120.153 120.400 0.168 0.000 3.274 42 K HA -0.143 4.177 4.320 -0.001 0.000 0.305 42 K C -0.208 176.476 176.600 0.140 0.000 1.225 42 K CA 1.178 57.547 56.287 0.136 0.000 0.904 42 K CB -1.777 30.774 32.500 0.084 0.000 1.227 42 K HN 0.598 nan 8.250 nan 0.000 0.453 43 Q N 0.149 120.078 119.800 0.215 0.000 2.316 43 Q HA 0.327 4.666 4.340 -0.001 0.000 0.215 43 Q C 0.451 176.541 176.000 0.150 0.000 1.020 43 Q CA 0.194 56.116 55.803 0.199 0.000 0.970 43 Q CB 0.676 29.554 28.738 0.234 0.000 1.187 43 Q HN 0.061 nan 8.270 nan 0.000 0.546 44 T N 0.492 115.123 114.554 0.128 0.000 2.908 44 T HA 0.517 4.866 4.350 -0.001 0.000 0.290 44 T C -1.316 173.529 174.700 0.241 0.000 1.034 44 T CA -0.454 61.675 62.100 0.048 0.000 1.010 44 T CB 0.876 69.767 68.868 0.038 0.000 1.068 44 T HN 0.440 nan 8.240 nan 0.000 0.481 45 Y N 0.774 121.114 120.300 0.066 0.000 2.545 45 Y HA 0.693 5.242 4.550 -0.001 0.000 0.348 45 Y C -0.684 175.331 175.900 0.191 0.000 1.002 45 Y CA -0.637 57.683 58.100 0.366 0.000 1.039 45 Y CB 2.081 40.951 38.460 0.683 0.000 1.271 45 Y HN 0.621 nan 8.280 nan 0.000 0.467 46 S N 2.964 118.177 115.700 -0.812 0.000 2.584 46 S HA 0.748 5.218 4.470 -0.001 0.000 0.280 46 S C -0.852 173.349 174.600 -0.665 0.000 1.162 46 S CA 0.277 58.114 58.200 -0.605 0.000 0.951 46 S CB 0.615 63.689 63.200 -0.211 0.000 1.108 46 S HN 1.731 nan 8.310 nan 0.000 0.464 47 G N 1.662 110.173 108.800 -0.480 0.000 2.359 47 G HA2 0.281 4.240 3.960 -0.001 0.000 0.293 47 G HA3 0.281 4.240 3.960 -0.001 0.000 0.293 47 G C -1.601 173.325 174.900 0.044 0.000 1.300 47 G CA -0.191 44.802 45.100 -0.177 0.000 0.888 47 G HN 1.139 nan 8.290 nan 0.000 0.541 48 V N 2.050 122.032 119.914 0.113 0.000 2.470 48 V HA 0.369 4.488 4.120 -0.001 0.000 0.276 48 V C -1.198 175.065 176.094 0.282 0.000 1.040 48 V CA -0.592 61.789 62.300 0.135 0.000 1.008 48 V CB 1.380 33.278 31.823 0.124 0.000 0.990 48 V HN 0.602 nan 8.190 nan 0.000 0.477 49 P HA 0.206 nan 4.420 nan 0.000 0.237 49 P C -0.295 177.288 177.300 0.472 0.000 1.723 49 P CA 0.332 63.580 63.100 0.246 0.000 0.882 49 P CB -0.141 31.406 31.700 -0.255 0.000 1.810 50 I N 1.177 121.992 120.570 0.410 0.000 2.378 50 I HA 0.388 4.557 4.170 -0.001 0.000 0.291 50 I C 0.496 176.776 176.117 0.271 0.000 0.992 50 I CA -1.122 60.370 61.300 0.320 0.000 1.154 50 I CB 1.917 40.063 38.000 0.243 0.000 1.315 50 I HN -0.154 nan 8.210 nan 0.000 0.448 51 I N 5.143 125.831 120.570 0.196 0.000 2.441 51 I HA 0.508 4.677 4.170 -0.001 0.000 0.295 51 I C 0.426 176.610 176.117 0.112 0.000 0.994 51 I CA -0.711 60.691 61.300 0.170 0.000 1.144 51 I CB 1.905 39.928 38.000 0.037 0.000 1.314 51 I HN 0.572 nan 8.210 nan 0.000 0.445 52 A N 4.821 127.715 122.820 0.122 0.000 2.409 52 A HA 0.676 4.995 4.320 -0.001 0.000 0.267 52 A C 0.506 178.136 177.584 0.076 0.000 1.127 52 A CA -0.403 51.679 52.037 0.074 0.000 0.795 52 A CB 0.267 19.302 19.000 0.058 0.000 1.061 52 A HN 0.868 nan 8.150 nan 0.000 0.502 53 A N 3.135 125.995 122.820 0.067 0.000 2.520 53 A HA 0.267 4.586 4.320 -0.001 0.000 0.235 53 A C 0.963 178.585 177.584 0.064 0.000 1.065 53 A CA 0.047 52.122 52.037 0.064 0.000 0.764 53 A CB -0.012 19.037 19.000 0.082 0.000 1.002 53 A HN 1.058 nan 8.150 nan 0.000 0.502 54 N N 2.644 121.376 118.700 0.054 0.000 2.906 54 N HA 0.055 4.794 4.740 -0.001 0.000 0.282 54 N C -0.480 175.057 175.510 0.044 0.000 1.293 54 N CA 0.257 53.343 53.050 0.058 0.000 1.059 54 N CB -0.291 38.238 38.487 0.069 0.000 1.388 54 N HN 0.618 nan 8.380 nan 0.000 0.533 55 M N -0.160 119.459 119.600 0.031 0.000 2.367 55 M HA 0.174 4.653 4.480 -0.001 0.000 0.339 55 M C 0.507 176.761 176.300 -0.078 0.000 1.177 55 M CA -0.609 54.667 55.300 -0.039 0.000 1.068 55 M CB 1.292 33.874 32.600 -0.031 0.000 1.602 55 M HN -0.059 nan 8.290 nan 0.000 0.457 56 D N 0.359 120.603 120.400 -0.261 0.000 2.149 56 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 56 D C 1.620 177.752 176.300 -0.279 0.000 1.001 56 D CA 2.216 55.911 54.000 -0.508 0.000 0.849 56 D CB -0.108 40.331 40.800 -0.602 0.000 0.939 56 D HN 0.777 nan 8.370 nan 0.000 0.449 57 T N -2.540 111.945 114.554 -0.115 0.000 3.081 57 T HA 0.105 4.454 4.350 -0.001 0.000 0.255 57 T C 1.648 176.414 174.700 0.110 0.000 1.113 57 T CA 0.144 62.260 62.100 0.025 0.000 1.082 57 T CB 0.264 69.209 68.868 0.130 0.000 0.939 57 T HN 0.032 nan 8.240 nan 0.000 0.506 58 V N 0.495 120.473 119.914 0.107 0.000 2.996 58 V HA 0.399 4.518 4.120 -0.001 0.000 0.235 58 V C 2.104 178.238 176.094 0.067 0.000 1.205 58 V CA 0.494 62.860 62.300 0.111 0.000 1.225 58 V CB -0.547 31.366 31.823 0.149 0.000 0.995 58 V HN 0.509 nan 8.190 nan 0.000 0.484 59 G N 3.003 111.840 108.800 0.062 0.000 3.284 59 G HA2 0.288 4.247 3.960 -0.001 0.000 0.251 59 G HA3 0.288 4.247 3.960 -0.001 0.000 0.251 59 G C 0.467 175.320 174.900 -0.077 0.000 0.913 59 G CA 0.614 45.714 45.100 -0.000 0.000 1.947 59 G HN 0.513 nan 8.290 nan 0.000 0.635 60 T N -2.766 111.776 114.554 -0.020 0.000 2.928 60 T HA 0.438 4.787 4.350 -0.001 0.000 0.284 60 T C 1.085 175.698 174.700 -0.145 0.000 1.008 60 T CA -0.796 61.315 62.100 0.018 0.000 1.057 60 T CB 1.259 70.209 68.868 0.137 0.000 1.018 60 T HN 0.100 nan 8.240 nan 0.000 0.493 61 F N 0.557 120.389 119.950 -0.196 0.000 2.171 61 F HA -0.016 4.510 4.527 -0.001 0.000 0.300 61 F C 2.484 178.149 175.800 -0.225 0.000 1.090 61 F CA 0.919 58.519 58.000 -0.666 0.000 1.293 61 F CB -0.282 38.108 39.000 -1.016 0.000 1.013 61 F HN 0.590 nan 8.300 nan 0.000 0.486 62 E N -0.064 120.220 120.200 0.139 0.000 2.097 62 E HA -0.282 4.067 4.350 -0.001 0.000 0.196 62 E C 1.913 178.586 176.600 0.123 0.000 1.000 62 E CA 1.601 58.092 56.400 0.152 0.000 0.804 62 E CB -0.386 29.404 29.700 0.150 0.000 0.740 62 E HN 0.344 nan 8.360 nan 0.000 0.454 63 M N 0.337 119.985 119.600 0.080 0.000 2.123 63 M HA 0.023 4.502 4.480 -0.001 0.000 0.263 63 M C 2.072 178.412 176.300 0.068 0.000 1.069 63 M CA 1.849 57.182 55.300 0.055 0.000 1.133 63 M CB -0.404 32.212 32.600 0.026 0.000 1.356 63 M HN 0.079 nan 8.290 nan 0.000 0.415 64 A N 0.419 123.261 122.820 0.038 0.000 1.948 64 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 64 A C 2.368 180.076 177.584 0.207 0.000 1.177 64 A CA 3.002 55.085 52.037 0.077 0.000 0.636 64 A CB -1.542 17.428 19.000 -0.051 0.000 0.815 64 A HN 0.615 nan 8.150 nan 0.000 0.449 65 K N -0.691 119.869 120.400 0.267 0.000 2.063 65 K HA -0.040 4.279 4.320 -0.001 0.000 0.208 65 K C 2.052 178.765 176.600 0.189 0.000 1.048 65 K CA 1.943 58.393 56.287 0.270 0.000 0.928 65 K CB -1.498 31.155 32.500 0.256 0.000 0.713 65 K HN 0.398 nan 8.250 nan 0.000 0.442 66 V N 1.254 121.274 119.914 0.177 0.000 2.283 66 V HA -0.147 3.973 4.120 -0.001 0.000 0.243 66 V C 2.559 178.827 176.094 0.290 0.000 1.039 66 V CA 1.537 63.962 62.300 0.208 0.000 1.016 66 V CB -0.494 31.430 31.823 0.168 0.000 0.650 66 V HN 0.502 nan 8.190 nan 0.000 0.449 67 L N -0.123 121.226 121.223 0.211 0.000 2.127 67 L HA -0.275 4.064 4.340 -0.001 0.000 0.211 67 L C 2.713 179.752 176.870 0.281 0.000 1.089 67 L CA 1.742 56.716 54.840 0.224 0.000 0.757 67 L CB -0.876 41.264 42.059 0.135 0.000 0.899 67 L HN 0.550 nan 8.230 nan 0.000 0.434 68 c N 1.121 119.858 118.600 0.229 0.000 2.425 68 c HA -0.181 4.389 4.570 -0.001 0.000 0.277 68 c C 3.234 177.417 174.090 0.156 0.000 1.280 68 c CA 1.638 58.086 56.329 0.197 0.000 1.744 68 c CB -0.789 41.822 42.510 0.169 0.000 1.989 68 c HN 0.531 nan 8.230 nan 0.000 0.491 69 K N -1.089 119.388 120.400 0.128 0.000 2.360 69 K HA -0.056 4.263 4.320 -0.001 0.000 0.201 69 K C 1.265 177.725 176.600 -0.234 0.000 1.046 69 K CA 1.897 58.139 56.287 -0.074 0.000 0.945 69 K CB -0.948 31.455 32.500 -0.163 0.000 0.750 69 K HN 0.761 nan 8.250 nan 0.000 0.464 70 F N -0.690 119.297 119.950 0.062 0.000 2.682 70 F HA 0.252 4.778 4.527 -0.001 0.000 0.308 70 F C 0.983 176.830 175.800 0.078 0.000 1.093 70 F CA 0.184 58.219 58.000 0.058 0.000 1.244 70 F CB 0.686 39.716 39.000 0.051 0.000 1.052 70 F HN 0.066 nan 8.300 nan 0.000 0.573 71 S N 0.536 116.393 115.700 0.260 0.000 3.244 71 S HA -0.134 4.335 4.470 -0.001 0.000 0.279 71 S C -0.000 174.735 174.600 0.225 0.000 1.293 71 S CA -0.064 58.283 58.200 0.246 0.000 0.990 71 S CB -1.941 61.365 63.200 0.177 0.000 1.202 71 S HN 0.171 nan 8.310 nan 0.000 0.666 72 L N 1.006 122.378 121.223 0.249 0.000 2.357 72 L HA 0.590 4.929 4.340 -0.001 0.000 0.273 72 L C 0.656 177.674 176.870 0.246 0.000 1.080 72 L CA -0.407 54.576 54.840 0.238 0.000 0.803 72 L CB 0.515 42.688 42.059 0.191 0.000 1.174 72 L HN 0.232 nan 8.230 nan 0.000 0.443 73 F N 0.950 120.983 119.950 0.139 0.000 2.410 73 F HA 0.270 4.796 4.527 -0.001 0.000 0.334 73 F C 0.305 176.154 175.800 0.083 0.000 1.134 73 F CA 0.327 58.396 58.000 0.115 0.000 1.227 73 F CB 1.329 40.356 39.000 0.045 0.000 1.194 73 F HN 0.341 nan 8.300 nan 0.000 0.571 74 T N 3.583 118.223 114.554 0.143 0.000 2.928 74 T HA 0.577 4.927 4.350 -0.001 0.000 0.296 74 T C -1.062 173.767 174.700 0.214 0.000 1.000 74 T CA -0.579 61.617 62.100 0.161 0.000 0.989 74 T CB 1.390 70.277 68.868 0.031 0.000 1.005 74 T HN 0.696 nan 8.240 nan 0.000 0.442 75 A N 3.391 126.334 122.820 0.204 0.000 2.341 75 A HA 0.635 4.955 4.320 -0.001 0.000 0.326 75 A C 0.296 177.931 177.584 0.085 0.000 1.402 75 A CA -0.535 51.613 52.037 0.184 0.000 0.957 75 A CB -0.097 18.980 19.000 0.128 0.000 1.151 75 A HN 0.738 nan 8.150 nan 0.000 0.533 76 V N 4.356 124.309 119.914 0.064 0.000 2.599 76 V HA 0.061 4.181 4.120 -0.001 0.000 0.300 76 V C 0.927 176.986 176.094 -0.058 0.000 1.034 76 V CA -0.102 62.117 62.300 -0.135 0.000 1.115 76 V CB -0.403 31.257 31.823 -0.272 0.000 0.934 76 V HN 1.043 nan 8.190 nan 0.000 0.485 77 H N 3.362 122.382 119.070 -0.084 0.000 2.871 77 H HA 0.161 4.716 4.556 -0.001 0.000 0.355 77 H C 0.732 176.085 175.328 0.042 0.000 1.092 77 H CA -0.615 55.384 56.048 -0.082 0.000 1.420 77 H CB 0.174 29.786 29.762 -0.249 0.000 1.400 77 H HN 0.684 nan 8.280 nan 0.000 0.604 78 K N 1.570 122.170 120.400 0.334 0.000 3.322 78 K HA 0.027 4.346 4.320 -0.001 0.000 0.291 78 K C -0.578 176.338 176.600 0.527 0.000 1.131 78 K CA 0.231 56.741 56.287 0.371 0.000 1.185 78 K CB -0.268 32.389 32.500 0.261 0.000 1.338 78 K HN 0.660 nan 8.250 nan 0.000 0.380 79 H N -0.488 118.794 119.070 0.354 0.000 3.067 79 H HA 0.161 4.716 4.556 -0.001 0.000 0.241 79 H C -0.585 174.903 175.328 0.267 0.000 0.961 79 H CA -0.555 55.624 56.048 0.217 0.000 1.123 79 H CB 0.026 29.788 29.762 -0.001 0.000 1.448 79 H HN 0.248 nan 8.280 nan 0.000 0.457 80 Y N 1.943 122.483 120.300 0.401 0.000 2.895 80 Y HA 0.149 4.698 4.550 -0.001 0.000 0.334 80 Y C 1.410 177.542 175.900 0.385 0.000 1.261 80 Y CA 0.161 58.431 58.100 0.282 0.000 1.560 80 Y CB 0.168 38.613 38.460 -0.025 0.000 1.253 80 Y HN 0.264 nan 8.280 nan 0.000 0.582 81 S N 3.395 119.388 115.700 0.488 0.000 2.592 81 S HA 0.118 4.587 4.470 -0.001 0.000 0.271 81 S C 1.190 176.049 174.600 0.433 0.000 1.326 81 S CA -0.682 57.733 58.200 0.359 0.000 1.024 81 S CB 0.466 63.811 63.200 0.241 0.000 0.921 81 S HN 0.916 nan 8.310 nan 0.000 0.527 82 L N 2.795 124.200 121.223 0.305 0.000 2.197 82 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 82 L C 1.952 178.983 176.870 0.269 0.000 1.095 82 L CA 1.334 56.331 54.840 0.261 0.000 0.764 82 L CB -0.274 41.858 42.059 0.122 0.000 0.897 82 L HN 0.682 nan 8.230 nan 0.000 0.436 83 V N -0.604 119.439 119.914 0.215 0.000 2.270 83 V HA -0.325 3.795 4.120 -0.001 0.000 0.245 83 V C 2.386 178.565 176.094 0.141 0.000 1.043 83 V CA 2.023 64.415 62.300 0.153 0.000 1.014 83 V CB -0.625 31.270 31.823 0.120 0.000 0.645 83 V HN 0.480 nan 8.190 nan 0.000 0.447 84 Q N -1.018 118.881 119.800 0.165 0.000 2.135 84 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 84 Q C 1.923 177.830 176.000 -0.156 0.000 0.981 84 Q CA 2.346 58.162 55.803 0.021 0.000 0.856 84 Q CB -0.413 28.373 28.738 0.081 0.000 0.902 84 Q HN 0.738 nan 8.270 nan 0.000 0.425 85 W N 1.144 122.436 121.300 -0.013 0.000 2.333 85 W HA -0.190 4.469 4.660 -0.001 0.000 0.316 85 W C 2.357 178.823 176.519 -0.089 0.000 1.215 85 W CA 1.341 58.654 57.345 -0.053 0.000 1.278 85 W CB -0.327 29.218 29.460 0.141 0.000 1.154 85 W HN 0.190 nan 8.180 nan 0.000 0.486 86 Q N -0.117 119.820 119.800 0.229 0.000 2.135 86 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 86 Q C 2.031 178.036 176.000 0.009 0.000 0.981 86 Q CA 1.814 57.683 55.803 0.109 0.000 0.856 86 Q CB -0.540 28.254 28.738 0.093 0.000 0.902 86 Q HN 0.527 nan 8.270 nan 0.000 0.425 87 E N 0.319 120.498 120.200 -0.034 0.000 2.028 87 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 87 E C 1.858 178.351 176.600 -0.179 0.000 0.984 87 E CA 0.571 56.918 56.400 -0.089 0.000 0.800 87 E CB -0.157 29.496 29.700 -0.078 0.000 0.758 87 E HN 0.236 nan 8.360 nan 0.000 0.448 88 F N 1.734 121.399 119.950 -0.475 0.000 2.065 88 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 88 F C 2.217 177.808 175.800 -0.348 0.000 1.112 88 F CA 2.157 59.786 58.000 -0.618 0.000 1.212 88 F CB -0.758 37.362 39.000 -1.467 0.000 0.975 88 F HN 0.110 nan 8.300 nan 0.000 0.476 89 A N 0.279 122.965 122.820 -0.224 0.000 1.948 89 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 89 A C 2.486 179.943 177.584 -0.212 0.000 1.177 89 A CA 1.987 53.937 52.037 -0.145 0.000 0.636 89 A CB -1.869 17.174 19.000 0.072 0.000 0.815 89 A HN 0.588 nan 8.150 nan 0.000 0.449 90 G N -1.785 106.909 108.800 -0.177 0.000 2.484 90 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.215 90 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.215 90 G C 1.698 176.480 174.900 -0.196 0.000 1.219 90 G CA 1.994 47.006 45.100 -0.146 0.000 0.791 90 G HN 0.871 nan 8.290 nan 0.000 0.550 91 Q N 0.038 119.692 119.800 -0.244 0.000 2.437 91 Q HA 0.048 4.387 4.340 -0.001 0.000 0.210 91 Q C 1.288 177.100 176.000 -0.313 0.000 0.972 91 Q CA 1.358 57.018 55.803 -0.238 0.000 0.903 91 Q CB -0.375 28.239 28.738 -0.206 0.000 0.967 91 Q HN 0.585 nan 8.270 nan 0.000 0.486 92 N N -1.619 116.796 118.700 -0.476 0.000 2.703 92 N HA 0.248 4.988 4.740 -0.001 0.000 0.283 92 N C -1.840 173.455 175.510 -0.357 0.000 1.851 92 N CA -0.255 52.502 53.050 -0.488 0.000 0.826 92 N CB 1.645 39.609 38.487 -0.871 0.000 1.239 92 N HN 0.314 nan 8.380 nan 0.000 0.495 93 P HA -0.253 nan 4.420 nan 0.000 0.214 93 P C 1.174 178.414 177.300 -0.100 0.000 1.172 93 P CA 2.271 65.290 63.100 -0.135 0.000 0.925 93 P CB -0.041 31.602 31.700 -0.096 0.000 0.793 94 D N -1.147 119.196 120.400 -0.094 0.000 2.133 94 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 94 D C 1.491 177.759 176.300 -0.054 0.000 0.997 94 D CA 1.607 55.565 54.000 -0.070 0.000 0.840 94 D CB -1.846 38.914 40.800 -0.066 0.000 0.947 94 D HN 0.359 nan 8.370 nan 0.000 0.452 95 c N 0.719 119.289 118.600 -0.050 0.000 2.428 95 c HA 0.202 4.771 4.570 -0.001 0.000 0.347 95 c C 1.942 176.099 174.090 0.112 0.000 1.345 95 c CA -0.272 56.077 56.329 0.034 0.000 1.586 95 c CB -2.089 40.472 42.510 0.085 0.000 1.638 95 c HN 0.376 nan 8.230 nan 0.000 0.597 96 L N 0.620 121.885 121.223 0.071 0.000 2.416 96 L HA 0.084 4.423 4.340 -0.001 0.000 0.216 96 L C 1.406 178.359 176.870 0.140 0.000 1.098 96 L CA 0.531 55.463 54.840 0.153 0.000 0.840 96 L CB -0.271 41.863 42.059 0.125 0.000 0.981 96 L HN 0.554 nan 8.230 nan 0.000 0.462 97 E N -0.983 119.245 120.200 0.047 0.000 2.314 97 E HA 0.136 4.485 4.350 -0.001 0.000 0.262 97 E C -0.506 176.112 176.600 0.029 0.000 1.093 97 E CA -0.693 55.747 56.400 0.066 0.000 0.908 97 E CB 0.294 29.930 29.700 -0.107 0.000 1.091 97 E HN 0.196 nan 8.360 nan 0.000 0.425 98 H N -1.312 117.745 119.070 -0.021 0.000 2.839 98 H HA -0.158 4.397 4.556 -0.001 0.000 0.298 98 H C -1.225 173.366 175.328 -1.229 0.000 1.224 98 H CA 0.014 55.620 56.048 -0.737 0.000 1.144 98 H CB -1.097 28.565 29.762 -0.167 0.000 1.372 98 H HN 0.263 nan 8.280 nan 0.000 0.408 99 L N 0.288 121.070 121.223 -0.735 0.000 2.482 99 L HA 0.770 5.109 4.340 -0.001 0.000 0.263 99 L C -1.156 175.797 176.870 0.138 0.000 0.957 99 L CA -0.095 54.593 54.840 -0.252 0.000 0.836 99 L CB 2.032 44.173 42.059 0.137 0.000 1.324 99 L HN 0.232 nan 8.230 nan 0.000 0.406 100 A N 3.092 126.112 122.820 0.333 0.000 2.386 100 A HA 0.965 5.285 4.320 -0.001 0.000 0.311 100 A C -0.952 176.852 177.584 0.367 0.000 1.068 100 A CA -0.142 52.155 52.037 0.434 0.000 0.743 100 A CB 1.588 20.864 19.000 0.460 0.000 1.258 100 A HN 1.016 nan 8.150 nan 0.000 0.429 101 A N 1.489 124.452 122.820 0.240 0.000 2.274 101 A HA 0.679 4.998 4.320 -0.001 0.000 0.309 101 A C 0.384 178.040 177.584 0.120 0.000 1.226 101 A CA -0.254 51.865 52.037 0.137 0.000 0.853 101 A CB 0.198 19.092 19.000 -0.176 0.000 1.146 101 A HN 0.882 nan 8.150 nan 0.000 0.518 102 S N 0.662 116.461 115.700 0.164 0.000 2.693 102 S HA 0.808 5.277 4.470 -0.001 0.000 0.276 102 S C 0.141 174.822 174.600 0.136 0.000 1.192 102 S CA -0.358 57.926 58.200 0.140 0.000 0.994 102 S CB 1.348 64.636 63.200 0.147 0.000 1.012 102 S HN 1.226 nan 8.310 nan 0.000 0.550 103 S N -0.690 115.100 115.700 0.151 0.000 2.614 103 S HA 0.579 5.049 4.470 -0.001 0.000 0.280 103 S C -0.386 174.315 174.600 0.168 0.000 1.111 103 S CA -0.398 57.907 58.200 0.174 0.000 0.847 103 S CB 0.497 63.835 63.200 0.230 0.000 1.079 103 S HN 0.972 nan 8.310 nan 0.000 0.452 104 G N 0.625 109.483 108.800 0.096 0.000 2.568 104 G HA2 0.488 4.447 3.960 -0.001 0.000 0.293 104 G HA3 0.488 4.447 3.960 -0.001 0.000 0.293 104 G C 1.136 175.864 174.900 -0.286 0.000 1.347 104 G CA 0.240 45.324 45.100 -0.026 0.000 1.039 104 G HN 1.211 nan 8.290 nan 0.000 0.523 105 T N -2.495 111.737 114.554 -0.537 0.000 3.055 105 T HA 0.177 4.527 4.350 -0.001 0.000 0.265 105 T C 1.432 175.832 174.700 -0.500 0.000 1.111 105 T CA 0.596 61.999 62.100 -1.161 0.000 1.118 105 T CB -0.341 68.053 68.868 -0.790 0.000 0.909 105 T HN 0.773 nan 8.240 nan 0.000 0.501 106 G N 0.553 109.245 108.800 -0.179 0.000 2.321 106 G HA2 0.398 4.357 3.960 -0.001 0.000 0.237 106 G HA3 0.398 4.357 3.960 -0.001 0.000 0.237 106 G C 1.231 176.175 174.900 0.073 0.000 1.282 106 G CA 0.088 45.175 45.100 -0.022 0.000 0.886 106 G HN 0.500 nan 8.290 nan 0.000 0.528 107 S N 1.902 117.667 115.700 0.109 0.000 2.365 107 S HA -0.093 4.376 4.470 -0.001 0.000 0.225 107 S C 2.758 177.464 174.600 0.176 0.000 1.039 107 S CA 2.726 61.037 58.200 0.185 0.000 1.033 107 S CB -0.795 62.488 63.200 0.138 0.000 0.887 107 S HN 1.265 nan 8.310 nan 0.000 0.447 108 S N 1.556 117.318 115.700 0.104 0.000 2.359 108 S HA -0.217 4.252 4.470 -0.001 0.000 0.222 108 S C 1.784 176.438 174.600 0.090 0.000 1.038 108 S CA 2.180 60.425 58.200 0.074 0.000 1.051 108 S CB -0.909 62.315 63.200 0.041 0.000 0.944 108 S HN 0.568 nan 8.310 nan 0.000 0.433 109 D N 0.043 120.505 120.400 0.104 0.000 2.106 109 D HA -0.103 4.537 4.640 -0.001 0.000 0.191 109 D C 1.498 177.919 176.300 0.202 0.000 0.997 109 D CA 1.347 55.423 54.000 0.127 0.000 0.834 109 D CB -0.427 40.442 40.800 0.116 0.000 0.956 109 D HN 0.494 nan 8.370 nan 0.000 0.448 110 F N 1.392 121.415 119.950 0.121 0.000 2.216 110 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 110 F C 2.376 178.245 175.800 0.114 0.000 1.085 110 F CA 1.957 60.061 58.000 0.173 0.000 1.326 110 F CB -0.737 38.425 39.000 0.270 0.000 1.027 110 F HN 0.051 nan 8.300 nan 0.000 0.497 111 E N 0.401 120.597 120.200 -0.007 0.000 2.017 111 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 111 E C 2.005 178.533 176.600 -0.120 0.000 0.997 111 E CA 1.710 58.039 56.400 -0.119 0.000 0.804 111 E CB -1.184 28.508 29.700 -0.013 0.000 0.757 111 E HN 0.701 nan 8.360 nan 0.000 0.448 112 Q N -0.670 119.105 119.800 -0.041 0.000 2.197 112 Q HA -0.120 4.219 4.340 -0.001 0.000 0.207 112 Q C 2.374 178.318 176.000 -0.092 0.000 0.984 112 Q CA 1.455 57.236 55.803 -0.037 0.000 0.869 112 Q CB -0.284 28.463 28.738 0.015 0.000 0.906 112 Q HN 0.497 nan 8.270 nan 0.000 0.426 113 L N 1.056 122.221 121.223 -0.098 0.000 2.005 113 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 113 L C 1.916 178.640 176.870 -0.243 0.000 1.072 113 L CA 1.851 56.596 54.840 -0.159 0.000 0.744 113 L CB -0.410 41.613 42.059 -0.061 0.000 0.895 113 L HN 0.116 nan 8.230 nan 0.000 0.433 114 E N -0.757 119.291 120.200 -0.252 0.000 2.021 114 E HA -0.366 3.983 4.350 -0.001 0.000 0.200 114 E C 2.238 178.783 176.600 -0.091 0.000 1.015 114 E CA 1.988 58.327 56.400 -0.102 0.000 0.824 114 E CB -0.444 29.123 29.700 -0.222 0.000 0.762 114 E HN 0.713 nan 8.360 nan 0.000 0.454 115 Q N 1.006 120.738 119.800 -0.113 0.000 2.142 115 Q HA -0.257 4.082 4.340 -0.001 0.000 0.213 115 Q C 2.010 177.946 176.000 -0.107 0.000 1.004 115 Q CA 2.364 58.117 55.803 -0.083 0.000 0.883 115 Q CB -1.269 27.430 28.738 -0.064 0.000 0.939 115 Q HN 0.424 nan 8.270 nan 0.000 0.413 116 I N -0.170 120.282 120.570 -0.196 0.000 2.252 116 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 116 I C 2.582 178.548 176.117 -0.252 0.000 1.102 116 I CA 1.239 62.343 61.300 -0.326 0.000 1.385 116 I CB -0.243 37.361 38.000 -0.659 0.000 1.064 116 I HN 0.326 nan 8.210 nan 0.000 0.414 117 L N 0.230 121.324 121.223 -0.214 0.000 2.141 117 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 117 L C 2.675 179.568 176.870 0.039 0.000 1.094 117 L CA 1.046 55.822 54.840 -0.107 0.000 0.763 117 L CB -0.530 41.372 42.059 -0.262 0.000 0.908 117 L HN 0.262 nan 8.230 nan 0.000 0.437 118 E N 0.339 120.558 120.200 0.032 0.000 2.028 118 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 118 E C 2.332 178.949 176.600 0.029 0.000 0.988 118 E CA 1.368 57.796 56.400 0.047 0.000 0.799 118 E CB -0.247 29.464 29.700 0.017 0.000 0.755 118 E HN 0.421 nan 8.360 nan 0.000 0.447 119 A N 1.365 124.186 122.820 0.002 0.000 1.902 119 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 119 A C 1.673 179.276 177.584 0.032 0.000 1.181 119 A CA 0.959 53.003 52.037 0.013 0.000 0.623 119 A CB -0.306 18.698 19.000 0.007 0.000 0.818 119 A HN 0.196 nan 8.150 nan 0.000 0.443 120 I N 0.416 121.003 120.570 0.028 0.000 2.692 120 I HA 0.177 4.346 4.170 -0.001 0.000 0.285 120 I C -1.852 174.316 176.117 0.085 0.000 1.191 120 I CA -1.575 59.764 61.300 0.066 0.000 1.128 120 I CB 1.111 39.174 38.000 0.104 0.000 1.585 120 I HN 0.100 nan 8.210 nan 0.000 0.558 121 P HA -0.184 nan 4.420 nan 0.000 0.231 121 P C 0.726 178.068 177.300 0.070 0.000 1.154 121 P CA 1.193 64.346 63.100 0.089 0.000 0.762 121 P CB 0.269 32.008 31.700 0.065 0.000 0.790 122 Q N -0.809 119.040 119.800 0.081 0.000 2.425 122 Q HA 0.087 4.427 4.340 -0.001 0.000 0.204 122 Q C 0.615 176.685 176.000 0.116 0.000 0.933 122 Q CA 0.362 56.211 55.803 0.077 0.000 0.939 122 Q CB -0.181 28.601 28.738 0.073 0.000 1.044 122 Q HN 0.129 nan 8.270 nan 0.000 0.513 123 V N 1.489 121.493 119.914 0.150 0.000 2.320 123 V HA 0.381 4.500 4.120 -0.001 0.000 0.265 123 V C 0.705 176.906 176.094 0.177 0.000 1.048 123 V CA -0.007 62.420 62.300 0.211 0.000 0.865 123 V CB 0.520 32.474 31.823 0.218 0.000 1.043 123 V HN 0.184 nan 8.190 nan 0.000 0.474 124 K N 4.502 124.964 120.400 0.103 0.000 2.493 124 K HA 0.386 4.706 4.320 -0.001 0.000 0.207 124 K C -0.341 176.146 176.600 -0.188 0.000 1.033 124 K CA 0.097 56.267 56.287 -0.195 0.000 1.161 124 K CB -0.034 32.283 32.500 -0.305 0.000 0.873 124 K HN 0.681 nan 8.250 nan 0.000 0.491 125 Y N -1.073 119.388 120.300 0.270 0.000 2.457 125 Y HA 0.602 5.151 4.550 -0.001 0.000 0.343 125 Y C -0.188 175.800 175.900 0.146 0.000 0.994 125 Y CA -1.428 56.808 58.100 0.227 0.000 1.031 125 Y CB 2.090 40.767 38.460 0.362 0.000 1.246 125 Y HN 0.013 nan 8.280 nan 0.000 0.449 126 I N 2.409 123.104 120.570 0.208 0.000 2.509 126 I HA 0.395 4.564 4.170 -0.001 0.000 0.293 126 I C -1.024 175.132 176.117 0.064 0.000 1.020 126 I CA -0.766 60.566 61.300 0.054 0.000 1.088 126 I CB 1.841 39.782 38.000 -0.099 0.000 1.267 126 I HN 0.585 nan 8.210 nan 0.000 0.430 127 C N 7.833 127.178 119.300 0.075 0.000 2.294 127 C HA 0.541 5.001 4.460 -0.001 0.000 0.319 127 C C -0.216 174.841 174.990 0.111 0.000 1.164 127 C CA -0.541 58.518 59.018 0.069 0.000 1.497 127 C CB -0.737 27.047 27.740 0.073 0.000 2.061 127 C HN 0.607 nan 8.230 nan 0.000 0.438 128 L N 6.117 127.427 121.223 0.145 0.000 2.264 128 L HA 0.497 4.836 4.340 -0.001 0.000 0.289 128 L C -0.145 176.886 176.870 0.268 0.000 1.044 128 L CA 0.340 55.346 54.840 0.277 0.000 0.807 128 L CB 0.723 42.994 42.059 0.353 0.000 1.192 128 L HN 0.575 nan 8.230 nan 0.000 0.425 129 D N 4.072 124.578 120.400 0.176 0.000 2.505 129 D HA 0.525 5.164 4.640 -0.001 0.000 0.250 129 D C -0.257 175.995 176.300 -0.079 0.000 1.164 129 D CA -0.005 54.008 54.000 0.021 0.000 0.870 129 D CB 2.567 43.372 40.800 0.009 0.000 1.160 129 D HN 0.341 nan 8.370 nan 0.000 0.549 130 V N 0.721 120.437 119.914 -0.331 0.000 3.096 130 V HA 0.707 4.826 4.120 -0.001 0.000 0.319 130 V C 1.261 177.183 176.094 -0.287 0.000 1.103 130 V CA -0.320 61.761 62.300 -0.366 0.000 1.016 130 V CB 1.680 33.069 31.823 -0.723 0.000 1.090 130 V HN 0.507 nan 8.190 nan 0.000 0.449 131 A N 1.726 124.435 122.820 -0.184 0.000 1.824 131 A HA -0.043 4.276 4.320 -0.001 0.000 0.215 131 A C 1.282 178.789 177.584 -0.128 0.000 1.209 131 A CA 2.206 54.171 52.037 -0.121 0.000 0.614 131 A CB -0.411 18.546 19.000 -0.072 0.000 0.852 131 A HN 1.170 nan 8.150 nan 0.000 0.447 132 N N -0.121 118.513 118.700 -0.110 0.000 2.485 132 N HA 0.392 5.131 4.740 -0.001 0.000 0.243 132 N C 0.506 175.946 175.510 -0.116 0.000 0.987 132 N CA 0.337 53.360 53.050 -0.045 0.000 0.940 132 N CB 1.067 39.565 38.487 0.018 0.000 1.122 132 N HN 0.180 nan 8.380 nan 0.000 0.509 133 G N 1.760 110.467 108.800 -0.154 0.000 2.882 133 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.206 133 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.206 133 G C 0.129 174.967 174.900 -0.103 0.000 1.155 133 G CA 0.438 45.337 45.100 -0.336 0.000 0.800 133 G HN 0.618 nan 8.290 nan 0.000 0.524 134 Y N 0.490 120.772 120.300 -0.029 0.000 2.458 134 Y HA 0.418 4.967 4.550 -0.001 0.000 0.256 134 Y C 1.931 177.866 175.900 0.058 0.000 1.159 134 Y CA -0.439 57.675 58.100 0.023 0.000 1.261 134 Y CB 0.083 38.539 38.460 -0.007 0.000 1.119 134 Y HN 0.170 nan 8.280 nan 0.000 0.524 135 S N 0.978 116.796 115.700 0.197 0.000 2.565 135 S HA 0.052 4.521 4.470 -0.001 0.000 0.276 135 S C 1.446 176.167 174.600 0.202 0.000 1.326 135 S CA -0.307 58.003 58.200 0.183 0.000 1.045 135 S CB 0.326 63.635 63.200 0.182 0.000 0.918 135 S HN 0.505 nan 8.310 nan 0.000 0.505 136 E N 0.664 120.962 120.200 0.163 0.000 2.150 136 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 136 E C 1.369 178.069 176.600 0.166 0.000 0.985 136 E CA 1.107 57.588 56.400 0.134 0.000 0.814 136 E CB -0.137 29.622 29.700 0.099 0.000 0.752 136 E HN 0.933 nan 8.360 nan 0.000 0.466 137 H N -0.644 118.487 119.070 0.101 0.000 2.460 137 H HA -0.178 4.378 4.556 -0.001 0.000 0.297 137 H C 1.431 176.862 175.328 0.172 0.000 1.103 137 H CA 1.837 57.945 56.048 0.100 0.000 1.292 137 H CB -0.242 29.563 29.762 0.073 0.000 1.376 137 H HN 0.286 nan 8.280 nan 0.000 0.531 138 F N -0.305 119.608 119.950 -0.061 0.000 2.220 138 F HA -0.003 4.524 4.527 -0.001 0.000 0.290 138 F C 2.252 178.046 175.800 -0.010 0.000 1.080 138 F CA 0.959 58.913 58.000 -0.077 0.000 1.318 138 F CB -0.656 38.325 39.000 -0.032 0.000 1.063 138 F HN 0.042 nan 8.300 nan 0.000 0.498 139 V N 0.815 120.714 119.914 -0.025 0.000 2.282 139 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 139 V C 2.462 178.455 176.094 -0.169 0.000 1.057 139 V CA 2.185 64.407 62.300 -0.129 0.000 1.032 139 V CB -0.827 30.980 31.823 -0.027 0.000 0.645 139 V HN 0.272 nan 8.190 nan 0.000 0.447 140 E N -0.223 119.924 120.200 -0.089 0.000 2.023 140 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 140 E C 2.017 178.532 176.600 -0.142 0.000 1.003 140 E CA 1.589 57.941 56.400 -0.081 0.000 0.809 140 E CB -0.686 29.011 29.700 -0.005 0.000 0.755 140 E HN 0.600 nan 8.360 nan 0.000 0.449 141 F N 1.838 121.592 119.950 -0.327 0.000 2.120 141 F HA -0.255 4.271 4.527 -0.001 0.000 0.300 141 F C 2.232 177.786 175.800 -0.410 0.000 1.095 141 F CA 1.155 58.922 58.000 -0.388 0.000 1.249 141 F CB -0.371 38.369 39.000 -0.434 0.000 0.995 141 F HN -0.182 nan 8.300 nan 0.000 0.480 142 V N 0.645 120.231 119.914 -0.546 0.000 2.255 142 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 142 V C 2.792 178.634 176.094 -0.419 0.000 1.051 142 V CA 2.983 64.936 62.300 -0.579 0.000 1.018 142 V CB -1.762 29.729 31.823 -0.553 0.000 0.641 142 V HN 0.483 nan 8.190 nan 0.000 0.445 143 K N -0.131 120.085 120.400 -0.307 0.000 2.074 143 K HA -0.316 4.003 4.320 -0.001 0.000 0.209 143 K C 1.804 178.267 176.600 -0.228 0.000 1.048 143 K CA 2.224 58.384 56.287 -0.212 0.000 0.926 143 K CB -1.084 31.326 32.500 -0.150 0.000 0.713 143 K HN 0.636 nan 8.250 nan 0.000 0.444 144 D N 0.282 120.497 120.400 -0.309 0.000 2.078 144 D HA -0.105 4.534 4.640 -0.001 0.000 0.193 144 D C 2.054 178.160 176.300 -0.322 0.000 0.990 144 D CA 1.699 55.511 54.000 -0.315 0.000 0.827 144 D CB -0.505 40.053 40.800 -0.404 0.000 0.975 144 D HN 0.174 nan 8.370 nan 0.000 0.451 145 V N 1.274 120.874 119.914 -0.524 0.000 2.453 145 V HA -0.274 3.845 4.120 -0.001 0.000 0.252 145 V C 2.499 178.575 176.094 -0.030 0.000 1.068 145 V CA 1.645 63.781 62.300 -0.274 0.000 1.070 145 V CB -0.483 31.044 31.823 -0.495 0.000 0.664 145 V HN 0.067 nan 8.190 nan 0.000 0.461 146 R N 1.389 121.814 120.500 -0.124 0.000 2.070 146 R HA -0.159 4.180 4.340 -0.001 0.000 0.233 146 R C 2.365 178.664 176.300 -0.002 0.000 1.137 146 R CA 2.591 58.665 56.100 -0.044 0.000 0.945 146 R CB -0.832 29.419 30.300 -0.082 0.000 0.845 146 R HN 0.428 nan 8.270 nan 0.000 0.430 147 K N 1.077 121.448 120.400 -0.048 0.000 2.009 147 K HA -0.091 4.228 4.320 -0.001 0.000 0.210 147 K C 2.312 178.875 176.600 -0.063 0.000 1.049 147 K CA 1.704 57.962 56.287 -0.048 0.000 0.929 147 K CB -0.947 31.514 32.500 -0.066 0.000 0.714 147 K HN 0.249 nan 8.250 nan 0.000 0.440 148 R N -1.215 119.239 120.500 -0.078 0.000 2.200 148 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 148 R C -0.278 175.648 176.300 -0.623 0.000 1.127 148 R CA 1.046 56.981 56.100 -0.275 0.000 0.989 148 R CB -0.189 30.032 30.300 -0.133 0.000 0.869 148 R HN 0.523 nan 8.270 nan 0.000 0.459 149 F N -0.139 119.809 119.950 -0.004 0.000 2.627 149 F HA 0.279 4.805 4.527 -0.001 0.000 0.344 149 F C -1.597 174.251 175.800 0.080 0.000 1.505 149 F CA -1.729 56.291 58.000 0.032 0.000 1.111 149 F CB 1.621 40.558 39.000 -0.105 0.000 1.585 149 F HN -0.109 nan 8.300 nan 0.000 0.582 150 P HA -0.196 nan 4.420 nan 0.000 0.224 150 P C 0.247 177.620 177.300 0.122 0.000 1.142 150 P CA 1.531 64.693 63.100 0.103 0.000 0.778 150 P CB 0.370 32.098 31.700 0.047 0.000 0.764 151 Q N -1.805 118.104 119.800 0.181 0.000 2.135 151 Q HA 0.133 4.472 4.340 -0.001 0.000 0.222 151 Q C -0.366 175.653 176.000 0.032 0.000 0.808 151 Q CA -0.257 55.605 55.803 0.099 0.000 1.049 151 Q CB 0.311 29.077 28.738 0.047 0.000 1.168 151 Q HN 0.442 nan 8.270 nan 0.000 0.483 152 H N 0.279 119.385 119.070 0.059 0.000 2.467 152 H HA 0.252 4.807 4.556 -0.001 0.000 0.331 152 H C -0.250 175.047 175.328 -0.051 0.000 1.120 152 H CA 0.102 56.143 56.048 -0.011 0.000 1.270 152 H CB 1.324 31.078 29.762 -0.013 0.000 1.466 152 H HN -0.133 nan 8.280 nan 0.000 0.504 153 T N 4.317 118.829 114.554 -0.070 0.000 2.814 153 T HA 0.287 4.636 4.350 -0.001 0.000 0.297 153 T C 0.519 175.204 174.700 -0.025 0.000 0.956 153 T CA -0.250 61.780 62.100 -0.117 0.000 1.123 153 T CB -0.110 68.548 68.868 -0.351 0.000 0.902 153 T HN 0.323 nan 8.240 nan 0.000 0.528 154 I N 3.928 124.462 120.570 -0.060 0.000 2.354 154 I HA 0.361 4.531 4.170 -0.001 0.000 0.292 154 I C 0.127 176.186 176.117 -0.098 0.000 0.989 154 I CA -0.565 60.702 61.300 -0.055 0.000 1.188 154 I CB 1.311 39.273 38.000 -0.063 0.000 1.342 154 I HN 0.408 nan 8.210 nan 0.000 0.457 155 M N 5.998 125.550 119.600 -0.081 0.000 2.149 155 M HA 0.647 5.126 4.480 -0.001 0.000 0.342 155 M C -0.474 175.819 176.300 -0.011 0.000 1.068 155 M CA -0.311 54.923 55.300 -0.110 0.000 0.991 155 M CB 1.846 34.342 32.600 -0.173 0.000 1.596 155 M HN 0.684 nan 8.290 nan 0.000 0.439 156 A N 2.659 125.494 122.820 0.025 0.000 2.398 156 A HA 0.991 5.310 4.320 -0.001 0.000 0.301 156 A C -0.499 177.191 177.584 0.177 0.000 1.041 156 A CA -0.489 51.659 52.037 0.184 0.000 0.711 156 A CB 1.617 20.717 19.000 0.168 0.000 1.240 156 A HN 0.914 nan 8.150 nan 0.000 0.420 157 G N 0.774 109.671 108.800 0.163 0.000 2.606 157 G HA2 0.562 4.522 3.960 -0.001 0.000 0.300 157 G HA3 0.562 4.522 3.960 -0.001 0.000 0.300 157 G C -1.690 173.076 174.900 -0.223 0.000 1.360 157 G CA -0.718 44.371 45.100 -0.019 0.000 0.783 157 G HN 0.690 nan 8.290 nan 0.000 0.484 158 N N -1.253 117.328 118.700 -0.197 0.000 2.404 158 N HA 0.792 5.532 4.740 -0.001 0.000 0.297 158 N C -0.138 175.326 175.510 -0.077 0.000 1.163 158 N CA -0.346 52.646 53.050 -0.097 0.000 0.864 158 N CB 2.336 40.789 38.487 -0.056 0.000 1.247 158 N HN 0.899 nan 8.380 nan 0.000 0.510 159 V N -2.602 117.276 119.914 -0.059 0.000 3.165 159 V HA 0.751 4.870 4.120 -0.001 0.000 0.309 159 V C -0.113 175.984 176.094 0.004 0.000 1.267 159 V CA -0.792 61.488 62.300 -0.034 0.000 1.067 159 V CB 1.675 33.275 31.823 -0.373 0.000 1.082 159 V HN 0.482 nan 8.190 nan 0.000 0.451 160 V N -3.439 116.498 119.914 0.039 0.000 3.440 160 V HA 0.508 4.627 4.120 -0.001 0.000 0.301 160 V C 0.174 176.056 176.094 -0.355 0.000 1.555 160 V CA 0.600 62.785 62.300 -0.193 0.000 1.095 160 V CB -0.241 31.404 31.823 -0.296 0.000 0.936 160 V HN 0.992 nan 8.190 nan 0.000 0.452 161 T N 0.701 115.176 114.554 -0.132 0.000 2.861 161 T HA 0.606 4.955 4.350 -0.001 0.000 0.287 161 T C 1.272 175.926 174.700 -0.076 0.000 1.003 161 T CA 0.132 62.159 62.100 -0.122 0.000 0.977 161 T CB 1.642 70.518 68.868 0.013 0.000 0.996 161 T HN 0.280 nan 8.240 nan 0.000 0.448 162 G N 2.170 110.933 108.800 -0.062 0.000 2.505 162 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.220 162 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.220 162 G C 1.209 176.085 174.900 -0.040 0.000 1.145 162 G CA 1.718 46.790 45.100 -0.047 0.000 0.761 162 G HN 0.882 nan 8.290 nan 0.000 0.571 163 E N -0.111 120.080 120.200 -0.016 0.000 2.013 163 E HA -0.218 4.131 4.350 -0.001 0.000 0.202 163 E C 2.259 178.830 176.600 -0.049 0.000 1.018 163 E CA 1.628 58.023 56.400 -0.008 0.000 0.834 163 E CB -0.562 29.159 29.700 0.035 0.000 0.770 163 E HN 0.323 nan 8.360 nan 0.000 0.459 164 M N 0.912 120.453 119.600 -0.099 0.000 2.446 164 M HA -0.059 4.420 4.480 -0.001 0.000 0.263 164 M C 1.811 177.994 176.300 -0.195 0.000 1.066 164 M CA 0.946 56.105 55.300 -0.236 0.000 1.087 164 M CB 0.012 32.195 32.600 -0.695 0.000 1.406 164 M HN 0.109 nan 8.290 nan 0.000 0.459 165 V N -0.136 119.692 119.914 -0.144 0.000 2.323 165 V HA -0.242 3.877 4.120 -0.001 0.000 0.244 165 V C 2.076 178.124 176.094 -0.076 0.000 1.041 165 V CA 1.964 64.200 62.300 -0.107 0.000 1.025 165 V CB -0.657 31.112 31.823 -0.091 0.000 0.656 165 V HN 0.486 nan 8.190 nan 0.000 0.451 166 E N 0.022 120.186 120.200 -0.060 0.000 2.051 166 E HA -0.289 4.061 4.350 -0.001 0.000 0.192 166 E C 2.174 178.747 176.600 -0.044 0.000 0.991 166 E CA 1.435 57.810 56.400 -0.042 0.000 0.799 166 E CB -0.176 29.508 29.700 -0.028 0.000 0.748 166 E HN 0.619 nan 8.360 nan 0.000 0.449 167 E N 1.488 121.658 120.200 -0.049 0.000 2.065 167 E HA -0.213 4.136 4.350 -0.001 0.000 0.201 167 E C 2.011 178.577 176.600 -0.056 0.000 1.016 167 E CA 1.308 57.681 56.400 -0.046 0.000 0.818 167 E CB -0.284 29.388 29.700 -0.046 0.000 0.749 167 E HN 0.198 nan 8.360 nan 0.000 0.453 168 L N 0.006 121.190 121.223 -0.065 0.000 2.093 168 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 168 L C 2.598 179.425 176.870 -0.071 0.000 1.085 168 L CA 0.974 55.772 54.840 -0.070 0.000 0.755 168 L CB -0.379 41.655 42.059 -0.041 0.000 0.904 168 L HN 0.254 nan 8.230 nan 0.000 0.435 169 I N -0.270 120.266 120.570 -0.057 0.000 2.252 169 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 169 I C 2.351 178.441 176.117 -0.045 0.000 1.102 169 I CA 1.338 62.609 61.300 -0.048 0.000 1.385 169 I CB -0.138 37.838 38.000 -0.041 0.000 1.064 169 I HN 0.242 nan 8.210 nan 0.000 0.414 170 L N 0.252 121.450 121.223 -0.042 0.000 2.156 170 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 170 L C 2.862 179.703 176.870 -0.048 0.000 1.095 170 L CA 1.285 56.104 54.840 -0.036 0.000 0.770 170 L CB -0.841 41.201 42.059 -0.029 0.000 0.914 170 L HN 0.296 nan 8.230 nan 0.000 0.439 171 S N -0.358 115.303 115.700 -0.065 0.000 2.507 171 S HA 0.157 4.626 4.470 -0.001 0.000 0.235 171 S C 1.706 176.245 174.600 -0.101 0.000 0.988 171 S CA 1.276 59.424 58.200 -0.087 0.000 0.944 171 S CB -0.182 62.950 63.200 -0.114 0.000 0.762 171 S HN 0.546 nan 8.310 nan 0.000 0.526 172 G N -1.110 107.639 108.800 -0.084 0.000 2.480 172 G HA2 0.280 4.239 3.960 -0.001 0.000 0.193 172 G HA3 0.280 4.239 3.960 -0.001 0.000 0.193 172 G C 0.343 175.198 174.900 -0.074 0.000 1.004 172 G CA 0.017 45.070 45.100 -0.077 0.000 0.696 172 G HN 1.366 nan 8.290 nan 0.000 0.478 173 A N 0.537 123.302 122.820 -0.092 0.000 2.425 173 A HA 0.553 4.873 4.320 -0.001 0.000 0.242 173 A C 1.017 178.569 177.584 -0.054 0.000 1.077 173 A CA 1.017 53.005 52.037 -0.082 0.000 0.781 173 A CB 0.307 19.257 19.000 -0.084 0.000 1.020 173 A HN 0.203 nan 8.150 nan 0.000 0.494 174 D N -0.086 120.277 120.400 -0.062 0.000 2.369 174 D HA 0.118 4.757 4.640 -0.001 0.000 0.231 174 D C 0.245 176.519 176.300 -0.043 0.000 0.967 174 D CA 1.023 54.997 54.000 -0.044 0.000 0.905 174 D CB 0.177 40.910 40.800 -0.111 0.000 1.044 174 D HN 0.432 nan 8.370 nan 0.000 0.487 175 I N 2.324 122.827 120.570 -0.112 0.000 2.433 175 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 175 I C -0.308 175.763 176.117 -0.077 0.000 1.001 175 I CA -0.698 60.545 61.300 -0.094 0.000 1.119 175 I CB 2.172 40.012 38.000 -0.266 0.000 1.289 175 I HN -0.193 nan 8.210 nan 0.000 0.438 176 I N 5.415 125.961 120.570 -0.039 0.000 2.336 176 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 176 I C 0.545 176.638 176.117 -0.039 0.000 0.991 176 I CA -0.816 60.463 61.300 -0.035 0.000 1.227 176 I CB 1.042 39.019 38.000 -0.039 0.000 1.366 176 I HN 0.343 nan 8.210 nan 0.000 0.466 177 K N 5.492 125.869 120.400 -0.038 0.000 2.310 177 K HA 0.339 4.659 4.320 -0.001 0.000 0.290 177 K C -0.608 175.971 176.600 -0.036 0.000 1.077 177 K CA -0.393 55.869 56.287 -0.041 0.000 0.922 177 K CB 1.271 33.747 32.500 -0.040 0.000 1.057 177 K HN 0.282 nan 8.250 nan 0.000 0.479 178 V N 1.894 121.792 119.914 -0.026 0.000 2.407 178 V HA 0.573 4.693 4.120 -0.001 0.000 0.278 178 V C 0.519 176.605 176.094 -0.012 0.000 1.037 178 V CA -0.322 61.962 62.300 -0.026 0.000 0.900 178 V CB 1.154 32.965 31.823 -0.021 0.000 0.983 178 V HN 0.988 nan 8.190 nan 0.000 0.459 179 G N 5.427 114.218 108.800 -0.015 0.000 2.380 179 G HA2 0.221 4.181 3.960 -0.001 0.000 0.250 179 G HA3 0.221 4.181 3.960 -0.001 0.000 0.250 179 G C -1.424 173.476 174.900 -0.000 0.000 1.578 179 G CA -0.855 44.242 45.100 -0.005 0.000 0.974 179 G HN 0.595 nan 8.290 nan 0.000 0.680 180 I N 2.579 123.155 120.570 0.010 0.000 2.529 180 I HA 0.607 4.777 4.170 -0.001 0.000 0.284 180 I C 0.962 177.083 176.117 0.006 0.000 1.088 180 I CA 0.280 61.585 61.300 0.008 0.000 1.062 180 I CB 1.563 39.573 38.000 0.017 0.000 1.218 180 I HN 1.622 nan 8.210 nan 0.000 0.442 181 G N 6.701 115.497 108.800 -0.007 0.000 2.604 181 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.205 181 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.205 181 G C -1.836 173.055 174.900 -0.016 0.000 1.186 181 G CA -0.219 44.872 45.100 -0.014 0.000 0.753 181 G HN 0.486 nan 8.290 nan 0.000 0.526 182 P HA 0.193 nan 4.420 nan 0.000 0.231 182 P C 1.457 178.761 177.300 0.006 0.000 1.158 182 P CA 1.410 64.492 63.100 -0.029 0.000 0.763 182 P CB -0.286 31.371 31.700 -0.071 0.000 0.805 183 G N -0.531 108.282 108.800 0.022 0.000 2.559 183 G HA2 0.034 3.993 3.960 -0.001 0.000 0.235 183 G HA3 0.034 3.993 3.960 -0.001 0.000 0.235 183 G C 1.092 176.043 174.900 0.086 0.000 1.266 183 G CA -0.189 44.947 45.100 0.060 0.000 0.847 183 G HN -0.006 nan 8.290 nan 0.000 0.583 184 S N 0.982 116.778 115.700 0.159 0.000 2.335 184 S HA -0.126 4.344 4.470 -0.001 0.000 0.216 184 S C 2.709 177.435 174.600 0.209 0.000 1.032 184 S CA 1.384 59.699 58.200 0.192 0.000 1.000 184 S CB -0.612 62.732 63.200 0.239 0.000 0.928 184 S HN 0.924 nan 8.310 nan 0.000 0.434 185 V N 0.874 120.960 119.914 0.287 0.000 3.510 185 V HA 0.132 4.251 4.120 -0.001 0.000 0.270 185 V C 1.100 177.181 176.094 -0.022 0.000 1.201 185 V CA 0.732 63.060 62.300 0.048 0.000 1.166 185 V CB -1.130 30.479 31.823 -0.357 0.000 0.825 185 V HN 0.555 nan 8.190 nan 0.000 0.484 186 C N 1.455 120.766 119.300 0.019 0.000 2.527 186 C HA 0.613 5.072 4.460 -0.001 0.000 0.396 186 C C 1.219 176.206 174.990 -0.005 0.000 1.289 186 C CA 0.630 59.643 59.018 -0.008 0.000 2.047 186 C CB 0.106 27.848 27.740 0.004 0.000 2.568 186 C HN 0.716 nan 8.230 nan 0.000 0.573 187 T N 1.142 115.684 114.554 -0.020 0.000 3.884 187 T HA 0.130 4.479 4.350 -0.001 0.000 0.284 187 T C 0.715 175.399 174.700 -0.026 0.000 0.961 187 T CA -0.074 62.014 62.100 -0.020 0.000 1.071 187 T CB -0.239 68.617 68.868 -0.021 0.000 1.121 187 T HN 0.664 nan 8.240 nan 0.000 0.496 188 T N 2.141 116.678 114.554 -0.028 0.000 2.746 188 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 188 T C 2.090 176.770 174.700 -0.032 0.000 1.039 188 T CA 1.174 63.255 62.100 -0.032 0.000 1.142 188 T CB -0.103 68.747 68.868 -0.030 0.000 0.866 188 T HN 0.444 nan 8.240 nan 0.000 0.444 189 R N 1.093 121.575 120.500 -0.031 0.000 2.081 189 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 189 R C 3.061 179.342 176.300 -0.033 0.000 1.131 189 R CA 1.718 57.797 56.100 -0.034 0.000 0.960 189 R CB -0.397 29.881 30.300 -0.036 0.000 0.856 189 R HN 0.443 nan 8.270 nan 0.000 0.436 190 K N 1.262 121.645 120.400 -0.029 0.000 2.057 190 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 190 K C 2.269 178.852 176.600 -0.028 0.000 1.050 190 K CA 1.967 58.237 56.287 -0.027 0.000 0.935 190 K CB -0.922 31.564 32.500 -0.023 0.000 0.715 190 K HN 0.384 nan 8.250 nan 0.000 0.439 191 K N 0.593 120.975 120.400 -0.029 0.000 2.186 191 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 191 K C 2.265 178.846 176.600 -0.032 0.000 1.052 191 K CA 1.988 58.257 56.287 -0.030 0.000 0.965 191 K CB -0.541 31.941 32.500 -0.031 0.000 0.746 191 K HN 0.763 nan 8.250 nan 0.000 0.457 192 T N -5.865 108.668 114.554 -0.035 0.000 2.958 192 T HA 0.365 4.714 4.350 -0.001 0.000 0.256 192 T C 1.724 176.399 174.700 -0.041 0.000 0.983 192 T CA 1.221 63.299 62.100 -0.038 0.000 0.924 192 T CB 0.504 69.347 68.868 -0.041 0.000 1.136 192 T HN 1.333 nan 8.240 nan 0.000 0.506 193 G N 1.105 109.880 108.800 -0.041 0.000 2.148 193 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 193 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 193 G C -0.009 174.861 174.900 -0.049 0.000 0.981 193 G CA 0.147 45.220 45.100 -0.044 0.000 0.670 193 G HN 0.796 nan 8.290 nan 0.000 0.528 194 V N 0.104 119.990 119.914 -0.047 0.000 2.483 194 V HA 0.917 5.036 4.120 -0.001 0.000 0.295 194 V C 0.806 176.880 176.094 -0.033 0.000 1.035 194 V CA 0.542 62.813 62.300 -0.049 0.000 0.896 194 V CB 1.369 33.155 31.823 -0.062 0.000 0.986 194 V HN 1.356 nan 8.190 nan 0.000 0.447 195 G N 2.980 111.772 108.800 -0.013 0.000 2.428 195 G HA2 0.544 4.503 3.960 -0.001 0.000 0.304 195 G HA3 0.544 4.503 3.960 -0.001 0.000 0.304 195 G C -2.259 172.707 174.900 0.109 0.000 1.303 195 G CA -0.429 44.683 45.100 0.020 0.000 0.825 195 G HN 0.571 nan 8.290 nan 0.000 0.484 196 Y N -0.188 120.063 120.300 -0.081 0.000 2.337 196 Y HA 0.447 4.997 4.550 -0.001 0.000 0.318 196 Y C -2.575 173.260 175.900 -0.109 0.000 1.258 196 Y CA -0.902 57.148 58.100 -0.083 0.000 1.132 196 Y CB 2.517 40.941 38.460 -0.061 0.000 1.307 196 Y HN 0.512 nan 8.280 nan 0.000 0.428 197 P HA 0.033 nan 4.420 nan 0.000 0.264 197 P C 0.249 177.478 177.300 -0.117 0.000 1.193 197 P CA 0.203 63.209 63.100 -0.157 0.000 0.763 197 P CB 0.943 32.510 31.700 -0.222 0.000 0.810 198 Q N 2.113 121.733 119.800 -0.300 0.000 2.029 198 Q HA -0.202 4.137 4.340 -0.001 0.000 0.209 198 Q C 1.750 177.563 176.000 -0.312 0.000 0.999 198 Q CA 1.782 57.350 55.803 -0.391 0.000 0.857 198 Q CB -1.017 27.212 28.738 -0.849 0.000 0.926 198 Q HN 0.407 nan 8.270 nan 0.000 0.415 199 L N 0.558 121.486 121.223 -0.491 0.000 1.990 199 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 199 L C 2.268 179.131 176.870 -0.012 0.000 1.072 199 L CA 2.160 56.932 54.840 -0.114 0.000 0.755 199 L CB -0.807 41.173 42.059 -0.133 0.000 0.889 199 L HN 0.092 nan 8.230 nan 0.000 0.432 200 S N -0.479 115.208 115.700 -0.022 0.000 2.368 200 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 200 S C 2.052 176.755 174.600 0.171 0.000 1.030 200 S CA 1.063 59.311 58.200 0.079 0.000 0.999 200 S CB -0.650 62.586 63.200 0.060 0.000 0.844 200 S HN 0.684 nan 8.310 nan 0.000 0.459 201 A N 1.384 124.324 122.820 0.199 0.000 1.851 201 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 201 A C 2.365 179.966 177.584 0.028 0.000 1.195 201 A CA 1.768 53.852 52.037 0.078 0.000 0.622 201 A CB -1.173 17.852 19.000 0.041 0.000 0.831 201 A HN 0.318 nan 8.150 nan 0.000 0.444 202 V N 0.085 120.031 119.914 0.054 0.000 2.252 202 V HA -0.390 3.730 4.120 -0.001 0.000 0.249 202 V C 2.701 178.837 176.094 0.071 0.000 1.056 202 V CA 2.495 64.839 62.300 0.073 0.000 1.022 202 V CB -0.765 31.149 31.823 0.152 0.000 0.641 202 V HN 0.576 nan 8.190 nan 0.000 0.445 203 M N -0.788 118.875 119.600 0.105 0.000 2.065 203 M HA -0.261 4.219 4.480 -0.001 0.000 0.259 203 M C 2.268 178.605 176.300 0.060 0.000 1.069 203 M CA 2.159 57.526 55.300 0.110 0.000 1.110 203 M CB -0.606 32.076 32.600 0.138 0.000 1.328 203 M HN 0.409 nan 8.290 nan 0.000 0.405 204 E N -0.438 119.794 120.200 0.054 0.000 2.031 204 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 204 E C 2.057 178.644 176.600 -0.020 0.000 0.994 204 E CA 1.640 58.057 56.400 0.028 0.000 0.800 204 E CB -0.151 29.573 29.700 0.040 0.000 0.752 204 E HN 0.549 nan 8.360 nan 0.000 0.447 205 C N 0.623 119.896 119.300 -0.045 0.000 2.446 205 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 205 C C 2.901 177.813 174.990 -0.129 0.000 1.275 205 C CA 0.643 59.614 59.018 -0.079 0.000 1.727 205 C CB -0.986 26.706 27.740 -0.079 0.000 2.010 205 C HN 0.528 nan 8.230 nan 0.000 0.486 206 A N 0.625 123.357 122.820 -0.147 0.000 1.917 206 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 206 A C 1.774 179.051 177.584 -0.510 0.000 1.182 206 A CA 2.554 54.371 52.037 -0.365 0.000 0.633 206 A CB -0.816 18.072 19.000 -0.188 0.000 0.819 206 A HN 0.586 nan 8.150 nan 0.000 0.448 207 D N -0.624 119.667 120.400 -0.181 0.000 2.092 207 D HA -0.042 4.597 4.640 -0.001 0.000 0.193 207 D C 2.231 178.500 176.300 -0.050 0.000 0.994 207 D CA 1.773 55.738 54.000 -0.058 0.000 0.828 207 D CB -0.231 40.576 40.800 0.012 0.000 0.963 207 D HN 0.382 nan 8.370 nan 0.000 0.450 208 A N 0.670 123.453 122.820 -0.061 0.000 1.859 208 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 208 A C 2.368 179.927 177.584 -0.041 0.000 1.198 208 A CA 2.813 54.827 52.037 -0.039 0.000 0.629 208 A CB -1.360 17.613 19.000 -0.046 0.000 0.830 208 A HN 0.300 nan 8.150 nan 0.000 0.446 209 A N -0.740 122.026 122.820 -0.090 0.000 1.892 209 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 209 A C 1.923 179.531 177.584 0.041 0.000 1.188 209 A CA 1.943 53.946 52.037 -0.057 0.000 0.631 209 A CB -1.271 17.678 19.000 -0.085 0.000 0.822 209 A HN 0.799 nan 8.150 nan 0.000 0.447 210 H N -1.314 117.759 119.070 0.005 0.000 2.421 210 H HA -0.074 4.481 4.556 -0.001 0.000 0.298 210 H C 2.363 177.694 175.328 0.005 0.000 1.087 210 H CA 0.262 56.318 56.048 0.013 0.000 1.330 210 H CB -0.080 29.715 29.762 0.054 0.000 1.388 210 H HN 0.564 nan 8.280 nan 0.000 0.526 211 G N 0.777 109.651 108.800 0.123 0.000 2.422 211 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 211 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 211 G C 1.349 176.275 174.900 0.043 0.000 1.146 211 G CA 0.410 45.553 45.100 0.071 0.000 0.769 211 G HN 0.271 nan 8.290 nan 0.000 0.547 212 L N 0.301 121.541 121.223 0.028 0.000 2.627 212 L HA 0.287 4.626 4.340 -0.001 0.000 0.232 212 L C 1.920 178.786 176.870 -0.007 0.000 1.150 212 L CA 0.392 55.236 54.840 0.006 0.000 0.917 212 L CB -0.406 41.649 42.059 -0.008 0.000 1.104 212 L HN 0.382 nan 8.230 nan 0.000 0.445 213 K N 0.032 120.434 120.400 0.002 0.000 3.129 213 K HA -0.152 4.167 4.320 -0.001 0.000 0.273 213 K C 0.478 176.979 176.600 -0.165 0.000 1.123 213 K CA 0.872 57.138 56.287 -0.036 0.000 0.800 213 K CB -2.773 29.722 32.500 -0.009 0.000 1.238 213 K HN 0.606 nan 8.250 nan 0.000 0.492 214 G N -1.366 107.332 108.800 -0.170 0.000 2.753 214 G HA2 0.772 4.731 3.960 -0.001 0.000 0.285 214 G HA3 0.772 4.731 3.960 -0.001 0.000 0.285 214 G C -0.389 174.260 174.900 -0.418 0.000 1.344 214 G CA -0.096 44.820 45.100 -0.308 0.000 1.050 214 G HN 0.656 nan 8.290 nan 0.000 0.532 215 H N -1.461 117.685 119.070 0.128 0.000 2.946 215 H HA 0.543 5.098 4.556 -0.001 0.000 0.365 215 H C -0.451 174.904 175.328 0.046 0.000 1.197 215 H CA -0.331 55.786 56.048 0.115 0.000 1.131 215 H CB 2.006 31.795 29.762 0.046 0.000 1.849 215 H HN 0.692 nan 8.280 nan 0.000 0.555 216 I N -1.257 119.431 120.570 0.197 0.000 3.145 216 I HA 0.655 4.824 4.170 -0.001 0.000 0.313 216 I C -1.064 175.129 176.117 0.128 0.000 1.122 216 I CA -1.097 60.256 61.300 0.088 0.000 0.987 216 I CB 2.589 40.599 38.000 0.018 0.000 1.236 216 I HN 0.336 nan 8.210 nan 0.000 0.453 217 I N 2.093 122.694 120.570 0.053 0.000 2.466 217 I HA 0.245 4.414 4.170 -0.001 0.000 0.289 217 I C -0.186 175.948 176.117 0.028 0.000 1.026 217 I CA -0.591 60.741 61.300 0.052 0.000 1.078 217 I CB 2.129 40.095 38.000 -0.057 0.000 1.249 217 I HN 0.671 nan 8.210 nan 0.000 0.429 218 S N 4.334 120.054 115.700 0.033 0.000 2.416 218 S HA 0.113 4.582 4.470 -0.001 0.000 0.302 218 S C -0.488 174.128 174.600 0.027 0.000 1.120 218 S CA -0.342 57.882 58.200 0.039 0.000 1.067 218 S CB -0.152 63.074 63.200 0.043 0.000 1.057 218 S HN 0.515 nan 8.310 nan 0.000 0.518 219 D N 3.968 124.382 120.400 0.024 0.000 2.373 219 D HA 0.594 5.233 4.640 -0.001 0.000 0.227 219 D C 0.548 176.870 176.300 0.036 0.000 1.091 219 D CA 1.133 55.145 54.000 0.019 0.000 0.840 219 D CB 0.703 41.503 40.800 -0.001 0.000 1.060 219 D HN 0.916 nan 8.370 nan 0.000 0.502 220 G N 2.053 110.886 108.800 0.054 0.000 2.814 220 G HA2 0.320 4.280 3.960 -0.001 0.000 0.677 220 G HA3 0.320 4.280 3.960 -0.001 0.000 0.677 220 G C 0.768 175.723 174.900 0.092 0.000 1.429 220 G CA -0.045 45.096 45.100 0.069 0.000 0.868 220 G HN 1.509 nan 8.290 nan 0.000 0.553 221 G N -2.266 106.589 108.800 0.092 0.000 2.232 221 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.226 221 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.226 221 G C 0.859 175.910 174.900 0.252 0.000 0.996 221 G CA 0.807 45.974 45.100 0.111 0.000 0.626 221 G HN 1.978 nan 8.290 nan 0.000 0.509 222 C N 2.128 121.553 119.300 0.210 0.000 2.369 222 C HA 0.687 5.146 4.460 -0.001 0.000 0.358 222 C C 1.731 176.759 174.990 0.063 0.000 1.274 222 C CA 0.503 59.603 59.018 0.137 0.000 1.935 222 C CB 1.191 28.945 27.740 0.024 0.000 2.431 222 C HN 0.788 nan 8.230 nan 0.000 0.545 223 S N -0.312 115.419 115.700 0.051 0.000 2.589 223 S HA 0.210 4.679 4.470 -0.001 0.000 0.235 223 S C 0.214 174.814 174.600 -0.001 0.000 1.051 223 S CA -0.113 58.098 58.200 0.018 0.000 0.978 223 S CB -0.237 62.981 63.200 0.030 0.000 0.929 223 S HN 0.921 nan 8.310 nan 0.000 0.523 224 C N -0.790 118.507 119.300 -0.005 0.000 3.171 224 C HA 0.702 5.161 4.460 -0.001 0.000 0.308 224 C C -2.431 172.538 174.990 -0.035 0.000 1.334 224 C CA -1.763 57.245 59.018 -0.015 0.000 1.473 224 C CB 0.894 28.632 27.740 -0.003 0.000 1.866 224 C HN 0.010 nan 8.230 nan 0.000 0.465 225 P HA 0.003 nan 4.420 nan 0.000 0.216 225 P C 1.738 179.011 177.300 -0.046 0.000 1.150 225 P CA 2.663 65.743 63.100 -0.033 0.000 0.843 225 P CB -0.075 31.615 31.700 -0.018 0.000 0.787 226 G N -0.158 108.622 108.800 -0.035 0.000 2.442 226 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 226 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 226 G C 1.258 176.087 174.900 -0.119 0.000 1.141 226 G CA 1.000 46.079 45.100 -0.035 0.000 0.763 226 G HN 0.200 nan 8.290 nan 0.000 0.554 227 D N 0.273 120.565 120.400 -0.179 0.000 2.117 227 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 227 D C 2.811 178.749 176.300 -0.603 0.000 0.982 227 D CA 0.922 54.651 54.000 -0.451 0.000 0.828 227 D CB -0.387 40.270 40.800 -0.238 0.000 0.967 227 D HN 0.235 nan 8.370 nan 0.000 0.464 228 V N 1.697 121.416 119.914 -0.325 0.000 2.343 228 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 228 V C 2.587 178.530 176.094 -0.252 0.000 1.051 228 V CA 1.765 63.871 62.300 -0.324 0.000 1.036 228 V CB -0.872 30.849 31.823 -0.170 0.000 0.654 228 V HN 0.159 nan 8.190 nan 0.000 0.451 229 A N 0.056 122.824 122.820 -0.087 0.000 1.858 229 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 229 A C 2.306 179.909 177.584 0.031 0.000 1.190 229 A CA 2.031 54.104 52.037 0.060 0.000 0.617 229 A CB -0.497 18.526 19.000 0.039 0.000 0.827 229 A HN 0.524 nan 8.150 nan 0.000 0.443 230 K N -0.237 120.113 120.400 -0.084 0.000 2.074 230 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 230 K C 2.282 178.880 176.600 -0.003 0.000 1.048 230 K CA 1.294 57.593 56.287 0.020 0.000 0.926 230 K CB -0.376 32.002 32.500 -0.204 0.000 0.713 230 K HN 0.467 nan 8.250 nan 0.000 0.444 231 A N 0.904 123.507 122.820 -0.361 0.000 1.877 231 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 231 A C 2.023 179.625 177.584 0.030 0.000 1.186 231 A CA 1.255 53.187 52.037 -0.176 0.000 0.620 231 A CB -0.836 17.963 19.000 -0.336 0.000 0.822 231 A HN 0.236 nan 8.150 nan 0.000 0.443 232 F N 0.131 120.098 119.950 0.029 0.000 2.069 232 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 232 F C 2.741 178.588 175.800 0.077 0.000 1.113 232 F CA 0.807 58.837 58.000 0.050 0.000 1.214 232 F CB -0.534 38.471 39.000 0.009 0.000 0.978 232 F HN 0.355 nan 8.300 nan 0.000 0.474 233 G N -0.492 108.471 108.800 0.271 0.000 2.450 233 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 233 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 233 G C 1.700 176.717 174.900 0.195 0.000 1.130 233 G CA 0.711 45.888 45.100 0.129 0.000 0.760 233 G HN 0.451 nan 8.290 nan 0.000 0.557 234 A N -0.528 122.527 122.820 0.391 0.000 2.172 234 A HA 0.419 4.738 4.320 -0.001 0.000 0.216 234 A C 2.080 179.838 177.584 0.290 0.000 1.154 234 A CA 1.642 53.950 52.037 0.453 0.000 0.701 234 A CB -0.345 18.904 19.000 0.415 0.000 0.789 234 A HN 1.586 nan 8.150 nan 0.000 0.465 235 G N -2.707 106.252 108.800 0.266 0.000 2.229 235 G HA2 0.199 4.158 3.960 -0.001 0.000 0.189 235 G HA3 0.199 4.158 3.960 -0.001 0.000 0.189 235 G C 0.416 175.493 174.900 0.295 0.000 1.000 235 G CA 0.047 45.313 45.100 0.277 0.000 0.663 235 G HN 1.490 nan 8.290 nan 0.000 0.493 236 A N 0.652 123.621 122.820 0.249 0.000 2.511 236 A HA 0.490 4.809 4.320 -0.001 0.000 0.242 236 A C 1.207 178.990 177.584 0.332 0.000 1.069 236 A CA 1.073 53.241 52.037 0.218 0.000 0.763 236 A CB 0.253 19.312 19.000 0.099 0.000 1.001 236 A HN 0.246 nan 8.150 nan 0.000 0.498 237 D N 0.878 121.430 120.400 0.253 0.000 2.162 237 D HA 0.081 4.721 4.640 -0.001 0.000 0.205 237 D C -0.254 176.055 176.300 0.015 0.000 0.964 237 D CA 1.443 55.489 54.000 0.078 0.000 0.847 237 D CB 0.070 40.732 40.800 -0.229 0.000 0.988 237 D HN 0.532 nan 8.370 nan 0.000 0.480 238 F N 0.017 120.053 119.950 0.144 0.000 2.561 238 F HA 0.403 4.930 4.527 -0.001 0.000 0.321 238 F C -0.089 175.691 175.800 -0.033 0.000 1.065 238 F CA -1.037 57.038 58.000 0.126 0.000 0.934 238 F CB 2.189 41.128 39.000 -0.101 0.000 1.215 238 F HN -0.427 nan 8.300 nan 0.000 0.471 239 V N 3.514 123.462 119.914 0.057 0.000 2.444 239 V HA 0.389 4.508 4.120 -0.001 0.000 0.294 239 V C -0.459 175.622 176.094 -0.022 0.000 1.022 239 V CA -0.730 61.463 62.300 -0.179 0.000 0.850 239 V CB 1.773 33.240 31.823 -0.593 0.000 0.992 239 V HN 0.774 nan 8.190 nan 0.000 0.426 240 M N 6.298 125.891 119.600 -0.012 0.000 2.129 240 M HA 0.576 5.055 4.480 -0.001 0.000 0.348 240 M C -1.483 174.825 176.300 0.014 0.000 1.116 240 M CA -0.452 54.853 55.300 0.010 0.000 1.022 240 M CB 0.883 33.481 32.600 -0.003 0.000 1.599 240 M HN 0.519 nan 8.290 nan 0.000 0.449 241 L N 4.872 126.108 121.223 0.022 0.000 2.295 241 L HA 0.570 4.909 4.340 -0.001 0.000 0.285 241 L C 0.694 177.590 176.870 0.043 0.000 1.035 241 L CA -0.427 54.424 54.840 0.018 0.000 0.806 241 L CB 1.435 43.490 42.059 -0.005 0.000 1.214 241 L HN 0.965 nan 8.230 nan 0.000 0.426 242 G N 1.291 110.129 108.800 0.063 0.000 2.478 242 G HA2 0.126 4.086 3.960 -0.001 0.000 0.211 242 G HA3 0.126 4.086 3.960 -0.001 0.000 0.211 242 G C 1.179 176.080 174.900 0.003 0.000 1.726 242 G CA 0.636 45.824 45.100 0.148 0.000 0.725 242 G HN 0.720 nan 8.290 nan 0.000 0.654 243 G N 0.943 109.659 108.800 -0.140 0.000 2.440 243 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 243 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 243 G C 1.847 176.534 174.900 -0.354 0.000 1.154 243 G CA 1.058 45.762 45.100 -0.661 0.000 0.767 243 G HN 0.340 nan 8.290 nan 0.000 0.552 244 M N -0.202 119.307 119.600 -0.151 0.000 2.435 244 M HA 0.067 4.546 4.480 -0.001 0.000 0.262 244 M C 1.915 178.199 176.300 -0.028 0.000 1.065 244 M CA 0.950 56.204 55.300 -0.078 0.000 1.076 244 M CB -0.099 32.474 32.600 -0.045 0.000 1.403 244 M HN 0.196 nan 8.290 nan 0.000 0.454 245 L N -1.525 119.661 121.223 -0.061 0.000 2.638 245 L HA 0.291 4.630 4.340 -0.001 0.000 0.232 245 L C 1.216 178.127 176.870 0.068 0.000 1.099 245 L CA -0.633 54.172 54.840 -0.057 0.000 0.883 245 L CB -0.147 41.856 42.059 -0.092 0.000 1.136 245 L HN 0.077 nan 8.230 nan 0.000 0.492 246 A N -0.020 122.770 122.820 -0.050 0.000 2.366 246 A HA 0.423 4.742 4.320 -0.001 0.000 0.250 246 A C 1.452 179.085 177.584 0.082 0.000 1.099 246 A CA 0.632 52.654 52.037 -0.025 0.000 0.794 246 A CB -0.330 18.392 19.000 -0.463 0.000 1.056 246 A HN 0.498 nan 8.150 nan 0.000 0.499 247 G N -0.798 108.064 108.800 0.103 0.000 2.168 247 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.257 247 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.257 247 G C 0.093 174.968 174.900 -0.041 0.000 0.997 247 G CA 1.162 46.298 45.100 0.060 0.000 0.708 247 G HN 1.159 nan 8.290 nan 0.000 0.520 248 H N -0.928 118.154 119.070 0.020 0.000 2.649 248 H HA 0.698 5.253 4.556 -0.001 0.000 0.337 248 H C 1.722 177.169 175.328 0.198 0.000 1.282 248 H CA 0.128 56.148 56.048 -0.047 0.000 1.333 248 H CB 0.936 30.659 29.762 -0.066 0.000 1.787 248 H HN 0.048 nan 8.280 nan 0.000 0.632 249 S N 0.195 116.111 115.700 0.361 0.000 2.344 249 S HA -0.166 4.303 4.470 -0.001 0.000 0.217 249 S C 1.532 176.279 174.600 0.246 0.000 1.033 249 S CA 1.675 60.104 58.200 0.381 0.000 1.017 249 S CB -0.259 63.119 63.200 0.297 0.000 0.941 249 S HN 0.615 nan 8.310 nan 0.000 0.430 250 E N 1.547 121.862 120.200 0.191 0.000 2.396 250 E HA 0.035 4.384 4.350 -0.001 0.000 0.200 250 E C 0.951 177.633 176.600 0.138 0.000 1.023 250 E CA 0.139 56.624 56.400 0.142 0.000 0.857 250 E CB -0.119 29.642 29.700 0.101 0.000 0.775 250 E HN 0.216 nan 8.360 nan 0.000 0.525 251 S N -0.912 114.891 115.700 0.172 0.000 2.634 251 S HA 0.463 4.933 4.470 -0.001 0.000 0.261 251 S C 0.830 175.516 174.600 0.144 0.000 1.271 251 S CA -0.302 57.995 58.200 0.161 0.000 0.985 251 S CB 0.771 64.099 63.200 0.213 0.000 0.968 251 S HN 0.225 nan 8.310 nan 0.000 0.568 252 G N 0.159 109.032 108.800 0.121 0.000 3.137 252 G HA2 0.555 4.514 3.960 -0.001 0.000 0.163 252 G HA3 0.555 4.514 3.960 -0.001 0.000 0.163 252 G C 0.627 175.579 174.900 0.087 0.000 1.602 252 G CA 0.029 45.175 45.100 0.077 0.000 1.067 252 G HN 1.619 nan 8.290 nan 0.000 0.568 253 G N -1.139 107.691 108.800 0.051 0.000 2.953 253 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.421 253 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.421 253 G C -0.157 174.775 174.900 0.053 0.000 1.531 253 G CA 0.340 45.475 45.100 0.059 0.000 0.971 253 G HN 0.686 nan 8.290 nan 0.000 0.558 254 E N -0.885 119.342 120.200 0.045 0.000 2.175 254 E HA 0.552 4.901 4.350 -0.001 0.000 0.278 254 E C 0.967 177.591 176.600 0.040 0.000 0.969 254 E CA -0.173 56.245 56.400 0.031 0.000 0.796 254 E CB 0.905 30.615 29.700 0.017 0.000 1.104 254 E HN 1.469 nan 8.360 nan 0.000 0.395 255 L N 4.305 125.534 121.223 0.009 0.000 2.388 255 L HA 0.361 4.700 4.340 -0.001 0.000 0.252 255 L C 0.819 177.694 176.870 0.007 0.000 1.357 255 L CA 0.544 55.374 54.840 -0.017 0.000 1.214 255 L CB -1.079 40.898 42.059 -0.137 0.000 1.392 255 L HN 0.617 nan 8.230 nan 0.000 0.432 256 I N 1.179 121.783 120.570 0.057 0.000 2.270 256 I HA 0.624 4.794 4.170 -0.001 0.000 0.300 256 I C 0.820 177.009 176.117 0.119 0.000 1.186 256 I CA 0.004 61.340 61.300 0.060 0.000 1.431 256 I CB -1.466 36.560 38.000 0.044 0.000 1.485 256 I HN 1.007 nan 8.210 nan 0.000 0.650 257 E N 3.818 124.078 120.200 0.100 0.000 2.413 257 E HA 0.576 4.925 4.350 -0.001 0.000 0.263 257 E C 0.207 176.899 176.600 0.153 0.000 1.015 257 E CA -0.104 56.391 56.400 0.158 0.000 0.916 257 E CB 0.565 30.300 29.700 0.059 0.000 0.947 257 E HN 0.964 nan 8.360 nan 0.000 0.440 258 R N 0.363 121.011 120.500 0.246 0.000 2.626 258 R HA 0.485 4.824 4.340 -0.001 0.000 0.274 258 R C 0.393 176.786 176.300 0.155 0.000 1.031 258 R CA 0.615 56.788 56.100 0.122 0.000 0.898 258 R CB 1.375 31.650 30.300 -0.042 0.000 1.222 258 R HN 1.013 nan 8.270 nan 0.000 0.455 259 D N 1.214 121.659 120.400 0.076 0.000 2.839 259 D HA -0.193 4.446 4.640 -0.001 0.000 0.229 259 D C 0.876 177.227 176.300 0.084 0.000 1.170 259 D CA 1.898 55.938 54.000 0.066 0.000 0.698 259 D CB -1.611 39.218 40.800 0.048 0.000 1.067 259 D HN 1.185 nan 8.370 nan 0.000 0.422 260 G N -3.638 105.217 108.800 0.092 0.000 2.316 260 G HA2 0.440 4.399 3.960 -0.001 0.000 0.203 260 G HA3 0.440 4.399 3.960 -0.001 0.000 0.203 260 G C 0.646 175.583 174.900 0.062 0.000 0.999 260 G CA 1.252 46.393 45.100 0.067 0.000 0.649 260 G HN 1.964 nan 8.290 nan 0.000 0.489 261 K N 0.045 120.513 120.400 0.114 0.000 2.208 261 K HA 0.980 5.300 4.320 -0.001 0.000 0.247 261 K C -0.156 176.375 176.600 -0.114 0.000 0.953 261 K CA 0.555 56.817 56.287 -0.041 0.000 0.837 261 K CB 0.871 33.289 32.500 -0.136 0.000 1.131 261 K HN 1.497 nan 8.250 nan 0.000 0.431 262 K N 1.550 121.789 120.400 -0.268 0.000 2.227 262 K HA 0.701 5.020 4.320 -0.001 0.000 0.280 262 K C -0.938 175.456 176.600 -0.342 0.000 1.041 262 K CA -0.360 55.830 56.287 -0.161 0.000 0.905 262 K CB 0.127 32.586 32.500 -0.069 0.000 1.068 262 K HN 0.605 nan 8.250 nan 0.000 0.470 263 Y N 0.161 120.499 120.300 0.062 0.000 2.662 263 Y HA 0.652 5.201 4.550 -0.001 0.000 0.335 263 Y C 0.208 176.154 175.900 0.076 0.000 1.066 263 Y CA -1.092 57.054 58.100 0.078 0.000 1.116 263 Y CB 2.568 41.055 38.460 0.045 0.000 1.308 263 Y HN 0.522 nan 8.280 nan 0.000 0.502 264 K N 0.764 121.325 120.400 0.269 0.000 2.502 264 K HA 0.744 5.063 4.320 -0.001 0.000 0.257 264 K C -1.228 175.478 176.600 0.176 0.000 0.938 264 K CA -0.897 55.503 56.287 0.189 0.000 0.819 264 K CB 2.155 34.774 32.500 0.197 0.000 1.333 264 K HN 0.625 nan 8.250 nan 0.000 0.434 265 L N 1.979 123.285 121.223 0.139 0.000 2.397 265 L HA 0.615 4.955 4.340 -0.001 0.000 0.271 265 L C -0.495 176.498 176.870 0.204 0.000 1.148 265 L CA 0.077 54.995 54.840 0.130 0.000 0.825 265 L CB -0.426 41.671 42.059 0.064 0.000 1.117 265 L HN 0.696 nan 8.230 nan 0.000 0.456 266 F N 3.560 123.518 119.950 0.014 0.000 2.507 266 F HA 0.757 5.284 4.527 -0.001 0.000 0.328 266 F C -0.190 175.601 175.800 -0.016 0.000 1.136 266 F CA -0.997 57.006 58.000 0.005 0.000 0.930 266 F CB 0.808 39.819 39.000 0.019 0.000 1.166 266 F HN 0.944 nan 8.300 nan 0.000 0.436 291 K N -1.332 119.025 120.400 -0.071 0.000 2.118 291 K HA 0.945 5.264 4.320 -0.001 0.000 0.254 291 K C 0.197 176.753 176.600 -0.073 0.000 0.961 291 K CA 0.193 56.449 56.287 -0.052 0.000 0.876 291 K CB 0.979 33.467 32.500 -0.019 0.000 1.077 291 K HN 2.028 nan 8.250 nan 0.000 0.440 292 T N 0.627 115.154 114.554 -0.046 0.000 2.788 292 T HA 0.554 4.903 4.350 -0.001 0.000 0.296 292 T C -0.318 174.391 174.700 0.015 0.000 1.009 292 T CA -0.431 61.645 62.100 -0.040 0.000 0.949 292 T CB 0.196 69.038 68.868 -0.042 0.000 0.946 292 T HN 1.236 nan 8.240 nan 0.000 0.453 293 V N 2.731 122.692 119.914 0.079 0.000 3.019 293 V HA 0.827 4.946 4.120 -0.001 0.000 0.317 293 V C -0.422 175.758 176.094 0.144 0.000 1.094 293 V CA -0.959 61.408 62.300 0.112 0.000 1.000 293 V CB 1.985 33.900 31.823 0.154 0.000 1.060 293 V HN 0.927 nan 8.190 nan 0.000 0.443 294 E N 3.757 124.016 120.200 0.098 0.000 2.081 294 E HA 0.484 4.833 4.350 -0.001 0.000 0.281 294 E C -1.550 175.147 176.600 0.161 0.000 0.986 294 E CA -0.587 55.882 56.400 0.115 0.000 0.796 294 E CB 1.628 31.337 29.700 0.015 0.000 1.085 294 E HN 0.550 nan 8.360 nan 0.000 0.398 295 V N 7.587 127.599 119.914 0.164 0.000 2.348 295 V HA 0.257 4.377 4.120 -0.001 0.000 0.270 295 V C -1.842 174.338 176.094 0.143 0.000 1.037 295 V CA -1.905 60.451 62.300 0.092 0.000 0.872 295 V CB 0.912 32.715 31.823 -0.033 0.000 1.002 295 V HN 0.776 nan 8.190 nan 0.000 0.464 296 P HA -0.108 nan 4.420 nan 0.000 0.263 296 P C -0.260 176.993 177.300 -0.079 0.000 1.175 296 P CA -0.099 62.977 63.100 -0.041 0.000 0.761 296 P CB 0.400 32.009 31.700 -0.152 0.000 0.794 297 F N 3.394 123.207 119.950 -0.228 0.000 2.593 297 F HA 0.136 4.662 4.527 -0.001 0.000 0.393 297 F C 1.428 177.088 175.800 -0.233 0.000 1.037 297 F CA 0.893 58.781 58.000 -0.187 0.000 1.195 297 F CB 0.095 39.007 39.000 -0.147 0.000 1.034 297 F HN 0.425 nan 8.300 nan 0.000 0.552 298 K N 4.411 124.249 120.400 -0.937 0.000 2.353 298 K HA 0.579 4.899 4.320 -0.001 0.000 0.195 298 K C 1.264 177.282 176.600 -0.970 0.000 1.031 298 K CA 0.628 56.402 56.287 -0.856 0.000 1.079 298 K CB -0.462 31.514 32.500 -0.873 0.000 0.857 298 K HN 1.482 nan 8.250 nan 0.000 0.535 299 G N 0.363 108.152 108.800 -1.685 0.000 2.545 299 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.240 299 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.240 299 G C -1.290 173.417 174.900 -0.322 0.000 1.172 299 G CA -0.069 44.453 45.100 -0.963 0.000 0.949 299 G HN 0.411 nan 8.290 nan 0.000 0.574 300 D N 1.058 121.422 120.400 -0.060 0.000 2.264 300 D HA 0.476 5.115 4.640 -0.001 0.000 0.250 300 D C 1.776 178.185 176.300 0.181 0.000 1.113 300 D CA 0.114 54.167 54.000 0.088 0.000 0.871 300 D CB 1.617 42.459 40.800 0.071 0.000 1.167 300 D HN 0.378 nan 8.370 nan 0.000 0.447 301 V N 2.354 122.321 119.914 0.088 0.000 2.469 301 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 301 V C 2.296 178.308 176.094 -0.137 0.000 1.064 301 V CA 1.882 64.029 62.300 -0.255 0.000 1.066 301 V CB -0.583 31.041 31.823 -0.333 0.000 0.667 301 V HN 0.616 nan 8.190 nan 0.000 0.461 302 E N 1.293 121.479 120.200 -0.023 0.000 2.132 302 E HA -0.371 3.978 4.350 -0.001 0.000 0.218 302 E C 2.057 178.630 176.600 -0.046 0.000 1.058 302 E CA 3.054 59.470 56.400 0.026 0.000 0.882 302 E CB -0.777 28.993 29.700 0.116 0.000 0.774 302 E HN 0.779 nan 8.360 nan 0.000 0.467 303 H N -1.533 117.532 119.070 -0.010 0.000 2.363 303 H HA 0.037 4.592 4.556 -0.001 0.000 0.301 303 H C 2.394 177.688 175.328 -0.056 0.000 1.074 303 H CA 1.806 57.844 56.048 -0.018 0.000 1.354 303 H CB -1.261 28.501 29.762 -0.000 0.000 1.397 303 H HN 0.331 nan 8.280 nan 0.000 0.516 304 T N 0.714 115.244 114.554 -0.039 0.000 2.759 304 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 304 T C 2.069 176.684 174.700 -0.142 0.000 1.042 304 T CA 1.344 63.418 62.100 -0.042 0.000 1.140 304 T CB -0.279 68.619 68.868 0.050 0.000 0.864 304 T HN 0.476 nan 8.240 nan 0.000 0.455 305 I N 1.364 121.775 120.570 -0.265 0.000 2.179 305 I HA -0.085 4.085 4.170 -0.001 0.000 0.242 305 I C 2.472 178.383 176.117 -0.343 0.000 1.088 305 I CA 1.393 62.457 61.300 -0.394 0.000 1.357 305 I CB -1.071 36.461 38.000 -0.779 0.000 1.051 305 I HN 0.233 nan 8.210 nan 0.000 0.409 306 R N 0.319 120.631 120.500 -0.314 0.000 2.152 306 R HA -0.208 4.132 4.340 -0.001 0.000 0.232 306 R C 1.825 178.087 176.300 -0.064 0.000 1.117 306 R CA 1.603 57.629 56.100 -0.123 0.000 0.981 306 R CB -0.341 29.956 30.300 -0.005 0.000 0.870 306 R HN 0.390 nan 8.270 nan 0.000 0.451 307 D N 0.321 120.678 120.400 -0.071 0.000 2.149 307 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 307 D C 1.744 178.021 176.300 -0.039 0.000 0.972 307 D CA 0.772 54.748 54.000 -0.040 0.000 0.835 307 D CB 0.203 40.982 40.800 -0.035 0.000 0.966 307 D HN 0.099 nan 8.370 nan 0.000 0.476 308 I N 0.035 120.571 120.570 -0.056 0.000 2.162 308 I HA -0.199 3.970 4.170 -0.001 0.000 0.238 308 I C 2.240 178.347 176.117 -0.017 0.000 1.076 308 I CA 0.647 61.926 61.300 -0.036 0.000 1.353 308 I CB -0.319 37.654 38.000 -0.045 0.000 1.063 308 I HN 0.061 nan 8.210 nan 0.000 0.408 309 L N 0.770 121.977 121.223 -0.027 0.000 2.081 309 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 309 L C 2.697 179.562 176.870 -0.009 0.000 1.080 309 L CA 1.612 56.451 54.840 -0.002 0.000 0.754 309 L CB -1.407 40.657 42.059 0.008 0.000 0.893 309 L HN 0.368 nan 8.230 nan 0.000 0.433 310 G N 0.015 108.806 108.800 -0.016 0.000 2.459 310 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 310 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 310 G C 1.600 176.478 174.900 -0.036 0.000 1.183 310 G CA 0.804 45.893 45.100 -0.018 0.000 0.776 310 G HN 0.477 nan 8.290 nan 0.000 0.552 311 G N 1.095 109.879 108.800 -0.028 0.000 2.440 311 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 311 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 311 G C 1.679 176.548 174.900 -0.053 0.000 1.154 311 G CA 0.985 46.065 45.100 -0.034 0.000 0.767 311 G HN 0.328 nan 8.290 nan 0.000 0.552 312 I N 0.660 121.216 120.570 -0.023 0.000 2.208 312 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 312 I C 2.725 178.794 176.117 -0.081 0.000 1.097 312 I CA 1.014 62.307 61.300 -0.013 0.000 1.363 312 I CB -1.052 36.974 38.000 0.042 0.000 1.051 312 I HN 0.187 nan 8.210 nan 0.000 0.413 313 R N 0.541 120.987 120.500 -0.089 0.000 2.091 313 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 313 R C 2.548 178.717 176.300 -0.219 0.000 1.136 313 R CA 1.821 57.849 56.100 -0.121 0.000 0.959 313 R CB -0.111 30.139 30.300 -0.083 0.000 0.856 313 R HN 0.320 nan 8.270 nan 0.000 0.437 314 S N -0.267 115.261 115.700 -0.287 0.000 2.355 314 S HA -0.111 4.358 4.470 -0.001 0.000 0.222 314 S C 1.912 176.010 174.600 -0.837 0.000 1.031 314 S CA 1.739 59.556 58.200 -0.639 0.000 0.993 314 S CB -0.287 62.612 63.200 -0.502 0.000 0.859 314 S HN 0.397 nan 8.310 nan 0.000 0.453 315 T N 1.719 116.035 114.554 -0.395 0.000 2.665 315 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 315 T C 2.032 176.621 174.700 -0.185 0.000 1.035 315 T CA 1.609 63.582 62.100 -0.212 0.000 1.151 315 T CB -0.778 68.048 68.868 -0.070 0.000 0.862 315 T HN 0.467 nan 8.240 nan 0.000 0.438 316 C N 1.312 120.503 119.300 -0.181 0.000 2.446 316 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 316 C C 3.110 178.032 174.990 -0.114 0.000 1.275 316 C CA 0.960 59.903 59.018 -0.124 0.000 1.727 316 C CB -1.476 26.193 27.740 -0.117 0.000 2.010 316 C HN 0.593 nan 8.230 nan 0.000 0.486 317 T N 0.211 114.647 114.554 -0.197 0.000 2.684 317 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 317 T C 1.441 176.203 174.700 0.102 0.000 1.036 317 T CA 1.783 63.828 62.100 -0.092 0.000 1.148 317 T CB -0.522 68.257 68.868 -0.149 0.000 0.863 317 T HN 0.670 nan 8.240 nan 0.000 0.436 318 Y N 0.189 120.483 120.300 -0.010 0.000 2.421 318 Y HA -0.009 4.540 4.550 -0.001 0.000 0.292 318 Y C 2.438 178.329 175.900 -0.014 0.000 1.136 318 Y CA -0.232 57.863 58.100 -0.009 0.000 1.255 318 Y CB -0.077 38.381 38.460 -0.003 0.000 0.991 318 Y HN 0.058 nan 8.280 nan 0.000 0.552 319 V N -1.124 118.855 119.914 0.108 0.000 3.307 319 V HA 0.154 4.273 4.120 -0.001 0.000 0.253 319 V C 1.507 177.613 176.094 0.020 0.000 1.149 319 V CA 1.174 63.499 62.300 0.042 0.000 1.112 319 V CB 0.180 32.002 31.823 -0.003 0.000 0.777 319 V HN 0.604 nan 8.190 nan 0.000 0.464 320 G N 0.440 109.252 108.800 0.019 0.000 2.131 320 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.201 320 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.201 320 G C 0.103 174.993 174.900 -0.016 0.000 1.000 320 G CA -0.016 45.087 45.100 0.006 0.000 0.680 320 G HN 0.974 nan 8.290 nan 0.000 0.514 321 A N 0.001 122.802 122.820 -0.032 0.000 2.252 321 A HA 0.885 5.205 4.320 -0.001 0.000 0.309 321 A C 1.262 178.812 177.584 -0.055 0.000 1.285 321 A CA 0.822 52.831 52.037 -0.047 0.000 0.900 321 A CB 1.028 19.992 19.000 -0.060 0.000 1.157 321 A HN 1.663 nan 8.150 nan 0.000 0.536 322 A N 2.478 125.268 122.820 -0.050 0.000 2.016 322 A HA 0.454 4.773 4.320 -0.001 0.000 0.217 322 A C 1.405 178.948 177.584 -0.068 0.000 1.162 322 A CA 1.744 53.750 52.037 -0.052 0.000 0.662 322 A CB -0.268 18.707 19.000 -0.041 0.000 0.812 322 A HN 1.255 nan 8.150 nan 0.000 0.450 323 K N -0.894 119.459 120.400 -0.078 0.000 2.318 323 K HA 0.667 4.986 4.320 -0.001 0.000 0.249 323 K C 0.236 176.760 176.600 -0.126 0.000 0.942 323 K CA -0.196 56.030 56.287 -0.101 0.000 0.808 323 K CB 0.690 33.132 32.500 -0.097 0.000 1.189 323 K HN 0.200 nan 8.250 nan 0.000 0.428 324 L N 1.901 123.022 121.223 -0.170 0.000 2.187 324 L HA -0.096 4.243 4.340 -0.001 0.000 0.213 324 L C 2.836 179.586 176.870 -0.200 0.000 1.100 324 L CA 3.174 57.873 54.840 -0.235 0.000 0.765 324 L CB -0.597 41.250 42.059 -0.353 0.000 0.904 324 L HN 0.946 nan 8.230 nan 0.000 0.437 325 K N -0.354 119.946 120.400 -0.167 0.000 2.152 325 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 325 K C 1.853 178.409 176.600 -0.073 0.000 1.048 325 K CA 1.949 58.165 56.287 -0.119 0.000 0.933 325 K CB -0.932 31.495 32.500 -0.121 0.000 0.721 325 K HN 0.713 nan 8.250 nan 0.000 0.447 326 E N -0.200 119.956 120.200 -0.075 0.000 2.435 326 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 326 E C 1.886 178.458 176.600 -0.047 0.000 1.029 326 E CA 0.289 56.658 56.400 -0.051 0.000 0.865 326 E CB -0.064 29.606 29.700 -0.050 0.000 0.833 326 E HN 0.330 nan 8.360 nan 0.000 0.510 327 L N 1.841 123.028 121.223 -0.060 0.000 1.978 327 L HA -0.280 4.059 4.340 -0.001 0.000 0.218 327 L C 2.406 179.256 176.870 -0.033 0.000 1.075 327 L CA 2.572 57.382 54.840 -0.050 0.000 0.767 327 L CB -0.921 41.106 42.059 -0.053 0.000 0.890 327 L HN 0.152 nan 8.230 nan 0.000 0.434 328 S N -0.690 115.011 115.700 0.002 0.000 2.383 328 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 328 S C 2.363 176.957 174.600 -0.010 0.000 1.026 328 S CA 1.352 59.558 58.200 0.011 0.000 0.981 328 S CB -0.965 62.289 63.200 0.089 0.000 0.818 328 S HN 0.583 nan 8.310 nan 0.000 0.472 329 R N 1.834 122.333 120.500 -0.001 0.000 2.133 329 R HA 0.035 4.374 4.340 -0.001 0.000 0.247 329 R C 2.349 178.635 176.300 -0.022 0.000 1.151 329 R CA 1.957 58.055 56.100 -0.004 0.000 0.971 329 R CB -1.386 28.910 30.300 -0.007 0.000 0.866 329 R HN 0.749 nan 8.270 nan 0.000 0.447 330 R N 0.174 120.651 120.500 -0.038 0.000 2.388 330 R HA 0.133 4.472 4.340 -0.001 0.000 0.247 330 R C -0.164 176.087 176.300 -0.081 0.000 0.931 330 R CA 0.093 56.165 56.100 -0.046 0.000 1.082 330 R CB 0.467 30.745 30.300 -0.037 0.000 1.135 330 R HN 0.279 nan 8.270 nan 0.000 0.525 331 T N 0.927 115.406 114.554 -0.125 0.000 2.780 331 T HA 0.208 4.557 4.350 -0.001 0.000 0.294 331 T C -0.037 174.501 174.700 -0.270 0.000 0.949 331 T CA 0.203 62.150 62.100 -0.255 0.000 1.074 331 T CB 1.652 70.277 68.868 -0.404 0.000 0.910 331 T HN -0.085 nan 8.240 nan 0.000 0.501 332 T N 4.262 118.659 114.554 -0.262 0.000 2.864 332 T HA 0.429 4.778 4.350 -0.001 0.000 0.299 332 T C -0.664 173.964 174.700 -0.121 0.000 1.011 332 T CA -0.495 61.520 62.100 -0.142 0.000 0.975 332 T CB 0.121 68.963 68.868 -0.043 0.000 0.962 332 T HN 0.296 nan 8.240 nan 0.000 0.448 333 F N 3.022 123.004 119.950 0.052 0.000 2.420 333 F HA 0.488 5.014 4.527 -0.001 0.000 0.352 333 F C 0.391 176.219 175.800 0.046 0.000 1.108 333 F CA -1.312 56.721 58.000 0.055 0.000 1.162 333 F CB 0.427 39.466 39.000 0.066 0.000 1.118 333 F HN 0.334 nan 8.300 nan 0.000 0.510 334 I N 4.225 124.950 120.570 0.259 0.000 2.385 334 I HA 0.286 4.455 4.170 -0.001 0.000 0.294 334 I C 0.334 176.528 176.117 0.129 0.000 0.988 334 I CA -0.561 60.829 61.300 0.149 0.000 1.265 334 I CB 1.024 39.088 38.000 0.106 0.000 1.388 334 I HN 0.392 nan 8.210 nan 0.000 0.480 335 R N 4.694 125.246 120.500 0.087 0.000 2.340 335 R HA 0.579 4.918 4.340 -0.001 0.000 0.300 335 R C -1.144 175.182 176.300 0.043 0.000 1.069 335 R CA -0.426 55.706 56.100 0.053 0.000 0.984 335 R CB 1.035 31.358 30.300 0.038 0.000 1.003 335 R HN 0.399 nan 8.270 nan 0.000 0.459 336 V N 1.734 121.668 119.914 0.033 0.000 2.628 336 V HA 0.303 4.422 4.120 -0.001 0.000 0.306 336 V C 1.605 177.708 176.094 0.016 0.000 1.045 336 V CA -0.428 61.888 62.300 0.028 0.000 0.905 336 V CB 1.374 33.217 31.823 0.033 0.000 0.997 336 V HN 1.003 nan 8.190 nan 0.000 0.436 337 T N 0.985 115.547 114.554 0.013 0.000 2.788 337 T HA 0.283 4.632 4.350 -0.001 0.000 0.268 337 T C 0.785 175.488 174.700 0.005 0.000 1.044 337 T CA 2.952 65.056 62.100 0.007 0.000 1.139 337 T CB -0.064 68.808 68.868 0.007 0.000 0.867 337 T HN 1.221 nan 8.240 nan 0.000 0.454 338 Q N -2.720 117.085 119.800 0.009 0.000 2.611 338 Q HA 0.823 5.162 4.340 -0.001 0.000 0.365 338 Q C -0.128 175.882 176.000 0.016 0.000 0.660 338 Q CA 0.841 56.649 55.803 0.009 0.000 0.950 338 Q CB -0.360 28.382 28.738 0.006 0.000 1.130 338 Q HN 2.204 nan 8.270 nan 0.000 0.492 339 Q N 0.000 119.810 119.800 0.017 0.000 2.315 339 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 339 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 339 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 339 Q HN 0.000 nan 8.270 nan 0.000 0.481