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 3q1t_1_B DATA FIRST_RESID 9 DATA SEQUENCE VDYHDFPSLR CELGDDGVLT VVLDSPGLNS VGPQMHRDLA DIWPVIDRDP DATA SEQUENCE AVRAVLVRGE GKAFSSGGSF DLIDETIGDY QGRIRIMREA RDLVHNMINC DATA SEQUENCE DTPVVSAIRG PAVGAGLVVA LLADISVAGR TAKLIDGHTK LGVAAGDHAA DATA SEQUENCE ICWPLLVGMA KAKYYLLTCE TLLGEEAERI GLVSLCVDDD DVLSTAAGIA DATA SEQUENCE GKLAQGAQHA IQWTKRSLNH WYRMMGPTFE TSVGLEFLSF SGPDVQEGLA DATA SEQUENCE A 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.934 176.094 -0.266 0.000 1.182 9 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 9 V CB 0.000 31.691 31.823 -0.220 0.000 1.184 10 D N 1.939 122.164 120.400 -0.292 0.000 2.342 10 D HA 0.640 5.280 4.640 -0.000 0.000 0.243 10 D C -0.519 175.503 176.300 -0.464 0.000 1.019 10 D CA -0.640 53.172 54.000 -0.314 0.000 0.864 10 D CB 1.664 42.427 40.800 -0.062 0.000 1.315 10 D HN 0.507 nan 8.370 nan 0.000 0.468 11 Y N -0.356 119.827 120.300 -0.194 0.000 2.645 11 Y HA 0.192 4.742 4.550 -0.000 0.000 0.307 11 Y C 0.858 176.716 175.900 -0.070 0.000 1.151 11 Y CA -0.221 57.886 58.100 0.011 0.000 1.291 11 Y CB -0.264 38.199 38.460 0.005 0.000 1.135 11 Y HN 0.597 nan 8.280 nan 0.000 0.523 12 H N -1.018 118.087 119.070 0.058 0.000 2.502 12 H HA -0.086 4.469 4.556 -0.000 0.000 0.283 12 H C 1.225 176.467 175.328 -0.143 0.000 1.015 12 H CA 1.082 57.121 56.048 -0.016 0.000 1.298 12 H CB 0.292 30.033 29.762 -0.035 0.000 1.411 12 H HN 0.421 nan 8.280 nan 0.000 0.556 13 D N 0.734 120.978 120.400 -0.259 0.000 2.378 13 D HA -0.112 4.528 4.640 -0.000 0.000 0.222 13 D C -0.383 175.379 176.300 -0.895 0.000 0.980 13 D CA 0.804 54.428 54.000 -0.628 0.000 0.907 13 D CB 0.055 40.316 40.800 -0.898 0.000 0.899 13 D HN 0.403 nan 8.370 nan 0.000 0.527 14 F N 0.482 120.458 119.950 0.042 0.000 2.471 14 F HA 0.257 4.784 4.527 -0.000 0.000 0.318 14 F C -1.692 174.124 175.800 0.026 0.000 1.308 14 F CA -2.282 55.733 58.000 0.024 0.000 1.162 14 F CB 1.275 40.281 39.000 0.009 0.000 1.383 14 F HN -0.197 nan 8.300 nan 0.000 0.552 15 P HA -0.106 nan 4.420 nan 0.000 0.225 15 P C 1.535 178.883 177.300 0.080 0.000 1.156 15 P CA 1.100 64.255 63.100 0.091 0.000 0.787 15 P CB 0.207 31.938 31.700 0.052 0.000 0.802 16 S N -1.128 114.622 115.700 0.084 0.000 2.481 16 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 16 S C 0.881 175.505 174.600 0.040 0.000 0.996 16 S CA 0.163 58.399 58.200 0.060 0.000 0.942 16 S CB -0.957 62.284 63.200 0.067 0.000 0.768 16 S HN 0.048 nan 8.310 nan 0.000 0.520 17 L N 1.242 122.495 121.223 0.050 0.000 2.331 17 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 17 L C 0.353 177.213 176.870 -0.016 0.000 1.022 17 L CA -0.810 54.026 54.840 -0.007 0.000 0.812 17 L CB 1.533 43.563 42.059 -0.048 0.000 1.257 17 L HN 0.042 nan 8.230 nan 0.000 0.435 18 R N 1.694 122.159 120.500 -0.057 0.000 2.233 18 R HA 0.420 4.760 4.340 -0.000 0.000 0.334 18 R C -1.451 174.783 176.300 -0.109 0.000 1.037 18 R CA -0.418 55.648 56.100 -0.057 0.000 0.920 18 R CB 0.475 30.746 30.300 -0.048 0.000 1.137 18 R HN 0.639 nan 8.270 nan 0.000 0.492 19 C N 3.729 122.954 119.300 -0.125 0.000 2.264 19 C HA 0.403 4.863 4.460 -0.000 0.000 0.324 19 C C -0.240 174.657 174.990 -0.155 0.000 1.267 19 C CA -0.778 58.104 59.018 -0.227 0.000 1.618 19 C CB 0.482 27.977 27.740 -0.408 0.000 2.278 19 C HN 0.737 nan 8.230 nan 0.000 0.499 20 E N 1.686 121.798 120.200 -0.146 0.000 2.191 20 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 20 E C -1.073 175.475 176.600 -0.087 0.000 0.881 20 E CA -0.516 55.833 56.400 -0.086 0.000 0.757 20 E CB 1.571 31.235 29.700 -0.062 0.000 1.147 20 E HN 0.541 nan 8.360 nan 0.000 0.414 21 L N 3.572 124.764 121.223 -0.051 0.000 2.255 21 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 21 L C 0.343 177.201 176.870 -0.019 0.000 1.046 21 L CA 0.083 54.903 54.840 -0.033 0.000 0.816 21 L CB 0.668 42.728 42.059 0.002 0.000 1.197 21 L HN 0.584 nan 8.230 nan 0.000 0.427 22 G N 2.908 111.694 108.800 -0.024 0.000 2.653 22 G HA2 0.095 4.054 3.960 -0.000 0.000 0.265 22 G HA3 0.095 4.054 3.960 -0.000 0.000 0.265 22 G C 0.295 175.189 174.900 -0.010 0.000 1.237 22 G CA -0.240 44.850 45.100 -0.017 0.000 0.946 22 G HN 0.723 nan 8.290 nan 0.000 0.522 23 D N -0.394 120.001 120.400 -0.009 0.000 2.323 23 D HA -0.070 4.570 4.640 -0.000 0.000 0.209 23 D C 1.529 177.823 176.300 -0.010 0.000 0.973 23 D CA 0.911 54.907 54.000 -0.007 0.000 0.874 23 D CB 0.177 40.973 40.800 -0.007 0.000 0.930 23 D HN 0.534 nan 8.370 nan 0.000 0.521 24 D N -0.312 120.081 120.400 -0.012 0.000 2.349 24 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 24 D C 1.551 177.841 176.300 -0.015 0.000 1.029 24 D CA 0.649 54.640 54.000 -0.015 0.000 0.879 24 D CB -0.155 40.636 40.800 -0.016 0.000 0.906 24 D HN 0.175 nan 8.370 nan 0.000 0.528 25 G N -0.467 108.326 108.800 -0.012 0.000 2.157 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 25 G C 0.090 174.982 174.900 -0.013 0.000 0.979 25 G CA 0.138 45.232 45.100 -0.010 0.000 0.650 25 G HN 0.378 nan 8.290 nan 0.000 0.529 26 V N 1.286 121.188 119.914 -0.019 0.000 2.455 26 V HA 0.534 4.654 4.120 -0.000 0.000 0.273 26 V C 0.627 176.695 176.094 -0.043 0.000 1.045 26 V CA -0.437 61.848 62.300 -0.025 0.000 0.976 26 V CB 1.500 33.310 31.823 -0.022 0.000 0.993 26 V HN 0.392 nan 8.190 nan 0.000 0.475 27 L N 5.771 126.956 121.223 -0.064 0.000 2.257 27 L HA 0.448 4.788 4.340 -0.000 0.000 0.290 27 L C 0.475 177.270 176.870 -0.126 0.000 1.044 27 L CA 0.728 55.492 54.840 -0.127 0.000 0.810 27 L CB 1.317 43.251 42.059 -0.210 0.000 1.193 27 L HN 0.694 nan 8.230 nan 0.000 0.425 28 T N 4.407 118.887 114.554 -0.123 0.000 2.817 28 T HA 0.493 4.843 4.350 -0.000 0.000 0.293 28 T C -0.497 174.104 174.700 -0.166 0.000 0.964 28 T CA -0.243 61.792 62.100 -0.108 0.000 1.085 28 T CB 0.952 69.773 68.868 -0.079 0.000 0.921 28 T HN 0.338 nan 8.240 nan 0.000 0.502 29 V N 4.708 124.528 119.914 -0.156 0.000 2.407 29 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 29 V C -0.287 175.713 176.094 -0.156 0.000 1.018 29 V CA -0.732 61.447 62.300 -0.202 0.000 0.842 29 V CB 1.761 33.422 31.823 -0.271 0.000 0.996 29 V HN 0.673 nan 8.190 nan 0.000 0.426 30 V N 6.177 126.001 119.914 -0.151 0.000 2.459 30 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 30 V C -0.442 175.562 176.094 -0.151 0.000 1.029 30 V CA -0.732 61.478 62.300 -0.150 0.000 0.874 30 V CB 1.819 33.575 31.823 -0.113 0.000 0.985 30 V HN 0.604 nan 8.190 nan 0.000 0.438 31 L N 4.439 125.540 121.223 -0.204 0.000 2.265 31 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 31 L C -0.163 176.630 176.870 -0.127 0.000 1.058 31 L CA 0.444 55.186 54.840 -0.164 0.000 0.809 31 L CB 0.740 42.662 42.059 -0.228 0.000 1.179 31 L HN 0.618 nan 8.230 nan 0.000 0.429 32 D N 2.151 122.508 120.400 -0.072 0.000 2.375 32 D HA 0.580 5.220 4.640 -0.000 0.000 0.241 32 D C -1.189 175.097 176.300 -0.023 0.000 1.361 32 D CA -0.026 53.945 54.000 -0.049 0.000 0.995 32 D CB 1.294 42.068 40.800 -0.044 0.000 1.312 32 D HN 0.521 nan 8.370 nan 0.000 0.576 33 S N 2.136 117.827 115.700 -0.015 0.000 2.611 33 S HA 0.743 5.213 4.470 -0.000 0.000 0.268 33 S C -2.998 171.604 174.600 0.003 0.000 1.156 33 S CA -1.191 57.009 58.200 -0.000 0.000 0.817 33 S CB 1.472 64.678 63.200 0.009 0.000 1.122 33 S HN 0.089 nan 8.310 nan 0.000 0.466 34 P HA 0.468 nan 4.420 nan 0.000 0.273 34 P C 0.738 178.047 177.300 0.015 0.000 1.250 34 P CA 1.060 64.167 63.100 0.011 0.000 0.793 34 P CB -0.003 31.704 31.700 0.012 0.000 1.011 35 G N 0.401 109.210 108.800 0.015 0.000 2.272 35 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 35 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 35 G C 0.186 175.100 174.900 0.023 0.000 1.067 35 G CA 0.094 45.205 45.100 0.019 0.000 0.902 35 G HN 0.637 nan 8.290 nan 0.000 0.500 36 L N -1.883 119.352 121.223 0.020 0.000 3.601 36 L HA -0.246 4.094 4.340 -0.000 0.000 0.469 36 L C 0.829 177.713 176.870 0.024 0.000 1.294 36 L CA 0.560 55.414 54.840 0.023 0.000 0.829 36 L CB -1.836 40.243 42.059 0.033 0.000 1.628 36 L HN 0.734 nan 8.230 nan 0.000 0.868 37 N N -1.611 117.095 118.700 0.009 0.000 2.758 37 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 37 N C 0.664 176.189 175.510 0.025 0.000 1.076 37 N CA 1.366 54.415 53.050 -0.002 0.000 0.696 37 N CB -1.025 37.437 38.487 -0.042 0.000 0.979 37 N HN 0.906 nan 8.380 nan 0.000 0.550 38 S N -1.546 114.175 115.700 0.035 0.000 2.566 38 S HA 0.264 4.734 4.470 -0.000 0.000 0.280 38 S C 0.555 175.191 174.600 0.060 0.000 1.343 38 S CA -0.503 57.727 58.200 0.050 0.000 1.036 38 S CB 1.394 64.619 63.200 0.042 0.000 0.866 38 S HN 0.137 nan 8.310 nan 0.000 0.526 39 V N 3.800 123.765 119.914 0.085 0.000 2.334 39 V HA 0.562 4.682 4.120 -0.000 0.000 0.267 39 V C 1.213 177.367 176.094 0.100 0.000 1.040 39 V CA -0.066 62.301 62.300 0.112 0.000 0.866 39 V CB 0.174 32.100 31.823 0.172 0.000 1.019 39 V HN 1.095 nan 8.190 nan 0.000 0.468 40 G N 5.338 114.189 108.800 0.086 0.000 2.535 40 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 40 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 40 G C -1.645 173.309 174.900 0.091 0.000 1.237 40 G CA -1.191 43.949 45.100 0.068 0.000 0.986 40 G HN 0.532 nan 8.290 nan 0.000 0.494 41 P HA -0.184 nan 4.420 nan 0.000 0.216 41 P C 1.709 179.076 177.300 0.111 0.000 1.157 41 P CA 1.398 64.540 63.100 0.071 0.000 0.880 41 P CB 0.240 31.962 31.700 0.037 0.000 0.791 42 Q N -0.959 118.893 119.800 0.088 0.000 2.079 42 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 42 Q C 2.207 178.276 176.000 0.115 0.000 0.974 42 Q CA 1.600 57.456 55.803 0.090 0.000 0.840 42 Q CB -0.973 27.803 28.738 0.064 0.000 0.898 42 Q HN 0.140 nan 8.270 nan 0.000 0.430 43 M N -1.054 118.614 119.600 0.114 0.000 2.175 43 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 43 M C 2.068 178.459 176.300 0.150 0.000 1.063 43 M CA 1.591 56.960 55.300 0.116 0.000 1.119 43 M CB -0.293 32.363 32.600 0.093 0.000 1.377 43 M HN 0.428 nan 8.290 nan 0.000 0.415 44 H N 0.212 119.337 119.070 0.091 0.000 2.352 44 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 44 H C 2.178 177.578 175.328 0.121 0.000 1.097 44 H CA 1.841 57.955 56.048 0.110 0.000 1.311 44 H CB -0.048 29.774 29.762 0.100 0.000 1.377 44 H HN 0.317 nan 8.280 nan 0.000 0.504 45 R N 0.858 121.460 120.500 0.170 0.000 2.090 45 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 45 R C 1.347 177.732 176.300 0.142 0.000 1.110 45 R CA 1.501 57.680 56.100 0.132 0.000 0.973 45 R CB -0.290 30.092 30.300 0.136 0.000 0.869 45 R HN 0.369 nan 8.270 nan 0.000 0.440 46 D N 0.933 121.430 120.400 0.163 0.000 2.117 46 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 46 D C 2.110 178.430 176.300 0.033 0.000 0.982 46 D CA 0.911 55.050 54.000 0.231 0.000 0.828 46 D CB -0.217 40.727 40.800 0.240 0.000 0.967 46 D HN 0.216 nan 8.370 nan 0.000 0.464 47 L N 0.666 121.905 121.223 0.027 0.000 2.083 47 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 47 L C 2.484 179.450 176.870 0.161 0.000 1.083 47 L CA 1.146 56.015 54.840 0.049 0.000 0.752 47 L CB -0.359 41.771 42.059 0.118 0.000 0.899 47 L HN -0.021 nan 8.230 nan 0.000 0.433 48 A N -0.379 122.503 122.820 0.102 0.000 1.873 48 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 48 A C 1.824 179.536 177.584 0.212 0.000 1.186 48 A CA 2.018 54.153 52.037 0.163 0.000 0.616 48 A CB -0.341 18.698 19.000 0.065 0.000 0.823 48 A HN 0.354 nan 8.150 nan 0.000 0.442 49 D N -1.099 119.383 120.400 0.136 0.000 2.367 49 D HA 0.102 4.742 4.640 -0.000 0.000 0.207 49 D C 1.614 177.909 176.300 -0.008 0.000 1.034 49 D CA -0.011 54.096 54.000 0.179 0.000 0.861 49 D CB -0.031 40.956 40.800 0.312 0.000 0.943 49 D HN 0.464 nan 8.370 nan 0.000 0.515 50 I N -0.181 120.067 120.570 -0.537 0.000 2.286 50 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 50 I C 1.524 177.269 176.117 -0.620 0.000 1.115 50 I CA 1.198 61.793 61.300 -1.175 0.000 1.392 50 I CB 0.133 37.242 38.000 -1.485 0.000 1.065 50 I HN 0.013 nan 8.210 nan 0.000 0.418 51 W N 1.568 122.786 121.300 -0.137 0.000 2.358 51 W HA -0.120 4.540 4.660 -0.000 0.000 0.303 51 W C -0.471 176.051 176.519 0.006 0.000 1.208 51 W CA 0.765 58.078 57.345 -0.054 0.000 1.274 51 W CB -2.298 27.143 29.460 -0.032 0.000 1.138 51 W HN 0.215 nan 8.180 nan 0.000 0.515 52 P HA -0.077 nan 4.420 nan 0.000 0.226 52 P C 1.511 178.891 177.300 0.132 0.000 1.153 52 P CA 1.226 64.429 63.100 0.171 0.000 0.777 52 P CB -0.116 31.685 31.700 0.168 0.000 0.794 53 V N 0.230 120.211 119.914 0.111 0.000 2.302 53 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 53 V C 2.570 178.741 176.094 0.128 0.000 1.036 53 V CA 1.261 63.631 62.300 0.117 0.000 1.020 53 V CB -0.965 30.968 31.823 0.183 0.000 0.657 53 V HN -0.021 nan 8.190 nan 0.000 0.453 54 I N 0.589 121.240 120.570 0.134 0.000 2.145 54 I HA -0.328 3.842 4.170 -0.000 0.000 0.244 54 I C 2.273 178.469 176.117 0.133 0.000 1.075 54 I CA 2.210 63.598 61.300 0.146 0.000 1.332 54 I CB -0.446 37.558 38.000 0.007 0.000 1.033 54 I HN 0.364 nan 8.210 nan 0.000 0.410 55 D N 0.624 121.106 120.400 0.136 0.000 2.310 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 55 D C 2.096 178.461 176.300 0.108 0.000 0.965 55 D CA 1.005 55.082 54.000 0.128 0.000 0.879 55 D CB 0.112 40.997 40.800 0.141 0.000 0.921 55 D HN 0.249 nan 8.370 nan 0.000 0.510 56 R N 0.237 120.796 120.500 0.099 0.000 2.397 56 R HA 0.158 4.498 4.340 -0.000 0.000 0.241 56 R C 0.418 176.759 176.300 0.069 0.000 0.914 56 R CA 0.159 56.308 56.100 0.081 0.000 1.071 56 R CB -0.432 29.912 30.300 0.072 0.000 1.116 56 R HN 0.034 nan 8.270 nan 0.000 0.524 57 D N 1.027 121.475 120.400 0.081 0.000 2.380 57 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 57 D C -1.524 174.817 176.300 0.068 0.000 1.154 57 D CA -2.454 51.591 54.000 0.075 0.000 0.859 57 D CB 1.945 42.821 40.800 0.126 0.000 1.045 57 D HN 0.081 nan 8.370 nan 0.000 0.495 58 P HA -0.081 nan 4.420 nan 0.000 0.225 58 P C 0.854 178.173 177.300 0.033 0.000 1.148 58 P CA 0.476 63.600 63.100 0.040 0.000 0.779 58 P CB 0.287 32.007 31.700 0.033 0.000 0.780 59 A N -0.269 122.576 122.820 0.041 0.000 2.119 59 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 59 A C 1.184 178.789 177.584 0.035 0.000 1.152 59 A CA 0.461 52.519 52.037 0.036 0.000 0.708 59 A CB -0.535 18.492 19.000 0.044 0.000 0.805 59 A HN 0.090 nan 8.150 nan 0.000 0.460 60 V N 0.516 120.459 119.914 0.048 0.000 2.407 60 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 60 V C 0.950 177.058 176.094 0.024 0.000 1.037 60 V CA -0.338 61.983 62.300 0.036 0.000 0.900 60 V CB 1.099 32.954 31.823 0.053 0.000 0.983 60 V HN 0.511 nan 8.190 nan 0.000 0.459 61 R N 2.715 123.220 120.500 0.008 0.000 2.369 61 R HA 0.608 4.948 4.340 -0.000 0.000 0.210 61 R C 0.288 176.589 176.300 0.002 0.000 0.881 61 R CA 0.514 56.612 56.100 -0.002 0.000 1.031 61 R CB 1.065 31.354 30.300 -0.019 0.000 1.184 61 R HN 0.715 nan 8.270 nan 0.000 0.581 62 A N 0.558 123.381 122.820 0.005 0.000 2.612 62 A HA 0.596 4.916 4.320 -0.000 0.000 0.293 62 A C -1.342 176.252 177.584 0.016 0.000 1.075 62 A CA -0.541 51.503 52.037 0.013 0.000 0.680 62 A CB 1.849 20.850 19.000 0.002 0.000 1.279 62 A HN -0.072 nan 8.150 nan 0.000 0.411 63 V N 1.347 121.287 119.914 0.044 0.000 2.495 63 V HA 0.599 4.718 4.120 -0.000 0.000 0.298 63 V C -0.868 175.259 176.094 0.054 0.000 1.031 63 V CA -0.521 61.809 62.300 0.049 0.000 0.871 63 V CB 1.419 33.329 31.823 0.144 0.000 0.988 63 V HN 0.856 nan 8.190 nan 0.000 0.432 64 L N 6.154 127.391 121.223 0.024 0.000 2.305 64 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 64 L C -0.646 176.248 176.870 0.041 0.000 1.013 64 L CA -0.074 54.786 54.840 0.033 0.000 0.819 64 L CB 1.582 43.645 42.059 0.006 0.000 1.227 64 L HN 0.502 nan 8.230 nan 0.000 0.417 65 V N 7.154 127.130 119.914 0.103 0.000 2.604 65 V HA 0.889 5.009 4.120 -0.000 0.000 0.305 65 V C -0.716 175.455 176.094 0.129 0.000 1.043 65 V CA -0.323 62.047 62.300 0.117 0.000 0.888 65 V CB 1.710 33.692 31.823 0.266 0.000 0.995 65 V HN 1.044 nan 8.190 nan 0.000 0.429 66 R N 4.089 124.530 120.500 -0.098 0.000 2.728 66 R HA 0.742 5.082 4.340 -0.000 0.000 0.274 66 R C -0.434 175.557 176.300 -0.516 0.000 1.030 66 R CA -0.579 55.381 56.100 -0.233 0.000 0.876 66 R CB 1.302 31.570 30.300 -0.053 0.000 1.259 66 R HN 0.876 nan 8.270 nan 0.000 0.468 67 G N 0.232 108.732 108.800 -0.500 0.000 2.437 67 G HA2 0.377 4.337 3.960 -0.000 0.000 0.319 67 G HA3 0.377 4.337 3.960 -0.000 0.000 0.319 67 G C -1.022 173.784 174.900 -0.157 0.000 1.158 67 G CA -0.489 44.402 45.100 -0.348 0.000 0.899 67 G HN 0.612 nan 8.290 nan 0.000 0.502 68 E N -0.064 120.067 120.200 -0.115 0.000 2.360 68 E HA 0.477 4.827 4.350 -0.000 0.000 0.269 68 E C 1.067 177.643 176.600 -0.040 0.000 1.022 68 E CA 1.382 57.743 56.400 -0.065 0.000 0.887 68 E CB 0.486 30.155 29.700 -0.052 0.000 0.990 68 E HN 1.283 nan 8.360 nan 0.000 0.426 69 G N 3.038 111.823 108.800 -0.024 0.000 2.512 69 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.240 69 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.240 69 G C 0.218 175.119 174.900 0.002 0.000 1.246 69 G CA 0.215 45.309 45.100 -0.009 0.000 0.919 69 G HN 0.877 nan 8.290 nan 0.000 0.577 70 K N -0.410 119.996 120.400 0.011 0.000 2.684 70 K HA 0.879 5.199 4.320 -0.000 0.000 0.215 70 K C 0.405 177.027 176.600 0.037 0.000 1.073 70 K CA 1.461 57.761 56.287 0.022 0.000 1.197 70 K CB 0.259 32.770 32.500 0.019 0.000 0.955 70 K HN 2.395 nan 8.250 nan 0.000 0.473 71 A N -0.631 122.213 122.820 0.040 0.000 2.488 71 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 71 A C 0.055 177.690 177.584 0.084 0.000 1.045 71 A CA -0.578 51.500 52.037 0.068 0.000 0.703 71 A CB 0.616 19.644 19.000 0.047 0.000 1.271 71 A HN 0.281 nan 8.150 nan 0.000 0.400 72 F N 2.462 122.419 119.950 0.011 0.000 2.037 72 F HA 0.348 4.874 4.527 -0.000 0.000 0.291 72 F C 1.075 176.888 175.800 0.021 0.000 1.137 72 F CA 2.108 60.116 58.000 0.014 0.000 1.178 72 F CB 0.258 39.265 39.000 0.012 0.000 0.995 72 F HN 0.743 nan 8.300 nan 0.000 0.472 73 S N -1.360 114.535 115.700 0.326 0.000 2.579 73 S HA 0.215 4.685 4.470 -0.000 0.000 0.290 73 S C 0.054 174.754 174.600 0.166 0.000 1.123 73 S CA -0.206 58.111 58.200 0.194 0.000 0.894 73 S CB 0.760 64.097 63.200 0.227 0.000 1.095 73 S HN 0.379 nan 8.310 nan 0.000 0.450 74 S N 2.792 118.554 115.700 0.104 0.000 2.650 74 S HA 0.507 4.977 4.470 -0.000 0.000 0.219 74 S C 1.379 176.025 174.600 0.078 0.000 0.960 74 S CA 0.587 58.835 58.200 0.079 0.000 0.925 74 S CB -0.970 62.263 63.200 0.055 0.000 0.775 74 S HN 2.211 nan 8.310 nan 0.000 0.525 75 G N 0.750 109.613 108.800 0.105 0.000 2.598 75 G HA2 0.055 4.015 3.960 -0.000 0.000 0.244 75 G HA3 0.055 4.015 3.960 -0.000 0.000 0.244 75 G C 0.204 175.161 174.900 0.095 0.000 1.302 75 G CA -0.542 44.623 45.100 0.108 0.000 0.903 75 G HN 1.305 nan 8.290 nan 0.000 0.575 76 G N 0.149 109.005 108.800 0.093 0.000 2.265 76 G HA2 0.550 4.510 3.960 -0.000 0.000 0.240 76 G HA3 0.550 4.510 3.960 -0.000 0.000 0.240 76 G C 0.879 175.809 174.900 0.050 0.000 1.270 76 G CA 1.488 46.632 45.100 0.073 0.000 0.901 76 G HN 2.091 nan 8.290 nan 0.000 0.507 77 S N 0.427 116.152 115.700 0.042 0.000 2.600 77 S HA 0.461 4.931 4.470 -0.000 0.000 0.265 77 S C 1.802 176.416 174.600 0.023 0.000 1.325 77 S CA 0.070 58.289 58.200 0.032 0.000 1.002 77 S CB 0.486 63.704 63.200 0.030 0.000 0.921 77 S HN 1.411 nan 8.310 nan 0.000 0.554 78 F N 0.578 120.541 119.950 0.022 0.000 2.087 78 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 78 F C 2.292 178.100 175.800 0.014 0.000 1.100 78 F CA 2.314 60.327 58.000 0.021 0.000 1.226 78 F CB -1.831 37.181 39.000 0.019 0.000 0.983 78 F HN 0.808 nan 8.300 nan 0.000 0.479 79 D N -0.365 120.041 120.400 0.010 0.000 2.144 79 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 79 D C 2.141 178.433 176.300 -0.013 0.000 0.984 79 D CA 1.485 55.487 54.000 0.003 0.000 0.834 79 D CB -0.756 40.048 40.800 0.007 0.000 0.955 79 D HN 0.428 nan 8.370 nan 0.000 0.465 80 L N 0.568 121.781 121.223 -0.018 0.000 2.046 80 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 80 L C 2.107 178.923 176.870 -0.091 0.000 1.077 80 L CA 1.294 56.100 54.840 -0.056 0.000 0.747 80 L CB -0.421 41.603 42.059 -0.059 0.000 0.896 80 L HN -0.020 nan 8.230 nan 0.000 0.432 81 I N -0.727 119.814 120.570 -0.049 0.000 2.252 81 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 81 I C 2.081 178.177 176.117 -0.034 0.000 1.102 81 I CA 1.056 62.333 61.300 -0.037 0.000 1.385 81 I CB -0.474 37.577 38.000 0.085 0.000 1.064 81 I HN 0.241 nan 8.210 nan 0.000 0.414 82 D N 0.731 121.127 120.400 -0.007 0.000 2.106 82 D HA -0.274 4.366 4.640 -0.000 0.000 0.191 82 D C 2.045 178.332 176.300 -0.023 0.000 0.997 82 D CA 1.551 55.551 54.000 -0.000 0.000 0.834 82 D CB -0.208 40.595 40.800 0.005 0.000 0.956 82 D HN 0.383 nan 8.370 nan 0.000 0.448 83 E N -0.409 119.765 120.200 -0.043 0.000 2.058 83 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 83 E C 1.810 178.360 176.600 -0.082 0.000 0.997 83 E CA 1.734 58.104 56.400 -0.050 0.000 0.801 83 E CB 0.040 29.709 29.700 -0.051 0.000 0.746 83 E HN 0.186 nan 8.360 nan 0.000 0.450 84 T N 1.300 115.754 114.554 -0.167 0.000 2.684 84 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 84 T C 1.931 176.521 174.700 -0.182 0.000 1.036 84 T CA 1.660 63.593 62.100 -0.279 0.000 1.148 84 T CB -0.256 68.190 68.868 -0.703 0.000 0.863 84 T HN 0.201 nan 8.240 nan 0.000 0.436 85 I N 0.904 121.417 120.570 -0.095 0.000 2.202 85 I HA -0.060 4.110 4.170 -0.000 0.000 0.242 85 I C 2.761 178.912 176.117 0.057 0.000 1.091 85 I CA 1.439 62.777 61.300 0.065 0.000 1.368 85 I CB -0.461 37.613 38.000 0.123 0.000 1.058 85 I HN 0.329 nan 8.210 nan 0.000 0.410 86 G N -0.805 108.014 108.800 0.031 0.000 2.939 86 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.210 86 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.210 86 G C -0.273 174.654 174.900 0.045 0.000 1.160 86 G CA 0.085 45.209 45.100 0.039 0.000 0.770 86 G HN 0.312 nan 8.290 nan 0.000 0.543 87 D N -2.097 118.327 120.400 0.041 0.000 2.736 87 D HA 0.278 4.918 4.640 -0.000 0.000 0.243 87 D C 0.427 176.770 176.300 0.072 0.000 1.304 87 D CA -0.870 53.164 54.000 0.056 0.000 0.934 87 D CB 1.169 41.985 40.800 0.027 0.000 1.382 87 D HN -0.041 nan 8.370 nan 0.000 0.571 88 Y N 3.208 123.512 120.300 0.007 0.000 2.097 88 Y HA -0.230 4.319 4.550 -0.000 0.000 0.282 88 Y C 1.961 177.859 175.900 -0.003 0.000 1.152 88 Y CA 1.883 59.988 58.100 0.008 0.000 1.136 88 Y CB 0.191 38.657 38.460 0.010 0.000 0.975 88 Y HN 0.481 nan 8.280 nan 0.000 0.498 89 Q N 0.129 119.933 119.800 0.007 0.000 2.119 89 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 89 Q C 2.359 178.272 176.000 -0.145 0.000 0.972 89 Q CA 1.779 57.528 55.803 -0.092 0.000 0.847 89 Q CB -0.787 27.978 28.738 0.045 0.000 0.903 89 Q HN 0.603 nan 8.270 nan 0.000 0.433 90 G N -0.106 108.640 108.800 -0.090 0.000 2.394 90 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 90 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 90 G C 1.413 176.236 174.900 -0.128 0.000 1.165 90 G CA 0.547 45.596 45.100 -0.085 0.000 0.784 90 G HN 0.311 nan 8.290 nan 0.000 0.535 91 R N -0.046 120.368 120.500 -0.144 0.000 2.096 91 R HA -0.120 4.220 4.340 -0.000 0.000 0.240 91 R C 2.377 178.512 176.300 -0.276 0.000 1.139 91 R CA 1.492 57.504 56.100 -0.146 0.000 0.952 91 R CB -0.268 29.979 30.300 -0.089 0.000 0.854 91 R HN 0.280 nan 8.270 nan 0.000 0.436 92 I N 0.851 121.187 120.570 -0.389 0.000 2.252 92 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 92 I C 2.584 178.527 176.117 -0.289 0.000 1.102 92 I CA 1.180 62.234 61.300 -0.411 0.000 1.385 92 I CB -1.274 36.426 38.000 -0.501 0.000 1.064 92 I HN 0.296 nan 8.210 nan 0.000 0.414 93 R N 1.023 121.401 120.500 -0.204 0.000 2.080 93 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 93 R C 2.406 178.648 176.300 -0.096 0.000 1.137 93 R CA 1.709 57.739 56.100 -0.117 0.000 0.943 93 R CB -0.286 29.974 30.300 -0.067 0.000 0.846 93 R HN 0.243 nan 8.270 nan 0.000 0.431 94 I N 0.522 121.024 120.570 -0.113 0.000 2.286 94 I HA -0.314 3.855 4.170 -0.000 0.000 0.248 94 I C 2.726 178.754 176.117 -0.149 0.000 1.115 94 I CA 1.183 62.448 61.300 -0.058 0.000 1.392 94 I CB -0.184 37.758 38.000 -0.096 0.000 1.065 94 I HN 0.357 nan 8.210 nan 0.000 0.418 95 M N 0.628 119.850 119.600 -0.630 0.000 2.065 95 M HA -0.285 4.195 4.480 -0.000 0.000 0.259 95 M C 2.575 178.624 176.300 -0.418 0.000 1.069 95 M CA 1.892 56.513 55.300 -1.132 0.000 1.110 95 M CB -0.220 31.590 32.600 -1.318 0.000 1.328 95 M HN 0.077 nan 8.290 nan 0.000 0.405 96 R N 0.264 120.610 120.500 -0.257 0.000 2.096 96 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 96 R C 1.726 178.025 176.300 -0.002 0.000 1.139 96 R CA 2.462 58.497 56.100 -0.108 0.000 0.952 96 R CB -0.389 29.860 30.300 -0.085 0.000 0.854 96 R HN 0.528 nan 8.270 nan 0.000 0.436 97 E N -0.063 120.168 120.200 0.052 0.000 2.085 97 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 97 E C 2.042 178.713 176.600 0.117 0.000 0.994 97 E CA 1.364 57.830 56.400 0.111 0.000 0.801 97 E CB -0.197 29.642 29.700 0.233 0.000 0.743 97 E HN 0.551 nan 8.360 nan 0.000 0.453 98 A N 1.525 124.508 122.820 0.272 0.000 1.877 98 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 98 A C 2.120 179.902 177.584 0.330 0.000 1.186 98 A CA 1.589 53.834 52.037 0.346 0.000 0.620 98 A CB -0.500 18.801 19.000 0.502 0.000 0.822 98 A HN 0.090 nan 8.150 nan 0.000 0.443 99 R N -0.437 120.206 120.500 0.237 0.000 2.094 99 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 99 R C 1.488 177.982 176.300 0.322 0.000 1.137 99 R CA 2.098 58.380 56.100 0.304 0.000 0.943 99 R CB -0.411 29.941 30.300 0.088 0.000 0.850 99 R HN 0.461 nan 8.270 nan 0.000 0.433 100 D N 0.529 121.045 120.400 0.193 0.000 2.178 100 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 100 D C 1.833 178.252 176.300 0.199 0.000 0.974 100 D CA 0.609 54.724 54.000 0.192 0.000 0.841 100 D CB -0.248 40.634 40.800 0.137 0.000 0.953 100 D HN 0.154 nan 8.370 nan 0.000 0.478 101 L N 0.714 122.030 121.223 0.155 0.000 1.990 101 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 101 L C 2.175 179.061 176.870 0.027 0.000 1.072 101 L CA 1.577 56.486 54.840 0.115 0.000 0.755 101 L CB -0.659 41.441 42.059 0.069 0.000 0.889 101 L HN -0.102 nan 8.230 nan 0.000 0.432 102 V N -0.785 119.151 119.914 0.036 0.000 2.307 102 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 102 V C 2.531 178.572 176.094 -0.090 0.000 1.045 102 V CA 1.981 64.188 62.300 -0.155 0.000 1.024 102 V CB -0.891 30.604 31.823 -0.547 0.000 0.651 102 V HN 0.726 nan 8.190 nan 0.000 0.449 103 H N 0.830 119.895 119.070 -0.009 0.000 2.353 103 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 103 H C 2.232 177.575 175.328 0.025 0.000 1.090 103 H CA 2.195 58.265 56.048 0.037 0.000 1.327 103 H CB 0.035 29.866 29.762 0.114 0.000 1.383 103 H HN 0.374 nan 8.280 nan 0.000 0.508 104 N N -0.004 118.773 118.700 0.129 0.000 2.171 104 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 104 N C 1.944 177.421 175.510 -0.056 0.000 1.021 104 N CA 1.444 54.559 53.050 0.109 0.000 0.854 104 N CB -0.238 38.411 38.487 0.270 0.000 0.994 104 N HN 0.472 nan 8.380 nan 0.000 0.426 105 M N 0.241 119.664 119.600 -0.295 0.000 2.159 105 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 105 M C 1.913 178.034 176.300 -0.297 0.000 1.063 105 M CA 1.206 56.160 55.300 -0.576 0.000 1.110 105 M CB -0.240 31.872 32.600 -0.813 0.000 1.374 105 M HN 0.046 nan 8.290 nan 0.000 0.411 106 I N 0.175 120.621 120.570 -0.206 0.000 2.546 106 I HA -0.238 3.932 4.170 -0.000 0.000 0.255 106 I C 1.530 177.579 176.117 -0.113 0.000 1.163 106 I CA 0.915 62.147 61.300 -0.113 0.000 1.457 106 I CB -0.290 37.668 38.000 -0.071 0.000 1.092 106 I HN 0.357 nan 8.210 nan 0.000 0.434 107 N N -0.126 118.478 118.700 -0.159 0.000 2.322 107 N HA 0.026 4.766 4.740 -0.000 0.000 0.194 107 N C 0.096 175.594 175.510 -0.019 0.000 1.126 107 N CA 0.056 53.039 53.050 -0.111 0.000 0.845 107 N CB 0.340 38.709 38.487 -0.196 0.000 0.976 107 N HN 0.235 nan 8.380 nan 0.000 0.475 108 C N 2.061 121.356 119.300 -0.008 0.000 2.349 108 C HA 0.197 4.657 4.460 -0.000 0.000 0.348 108 C C 1.418 176.436 174.990 0.047 0.000 1.223 108 C CA -0.729 58.327 59.018 0.062 0.000 1.746 108 C CB -0.501 27.313 27.740 0.123 0.000 2.360 108 C HN 0.299 nan 8.230 nan 0.000 0.533 109 D N 2.659 123.102 120.400 0.070 0.000 2.264 109 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 109 D C 1.018 177.358 176.300 0.066 0.000 0.966 109 D CA 0.996 55.040 54.000 0.074 0.000 0.864 109 D CB -0.035 40.840 40.800 0.123 0.000 0.933 109 D HN 0.623 nan 8.370 nan 0.000 0.499 110 T N 4.067 118.669 114.554 0.079 0.000 2.817 110 T HA 0.125 4.474 4.350 -0.000 0.000 0.295 110 T C -2.259 172.475 174.700 0.057 0.000 0.958 110 T CA -1.058 61.085 62.100 0.070 0.000 1.157 110 T CB 1.276 70.202 68.868 0.096 0.000 0.898 110 T HN 0.067 nan 8.240 nan 0.000 0.536 111 P HA 0.200 nan 4.420 nan 0.000 0.269 111 P C -0.916 176.406 177.300 0.036 0.000 1.209 111 P CA -0.240 62.868 63.100 0.015 0.000 0.776 111 P CB 0.622 32.321 31.700 -0.002 0.000 0.876 112 V N 3.279 123.205 119.914 0.021 0.000 2.709 112 V HA 0.346 4.466 4.120 -0.000 0.000 0.308 112 V C 0.125 176.231 176.094 0.020 0.000 1.062 112 V CA -0.727 61.602 62.300 0.048 0.000 0.901 112 V CB 2.379 34.214 31.823 0.020 0.000 1.003 112 V HN 0.272 nan 8.190 nan 0.000 0.425 113 V N 3.280 123.219 119.914 0.043 0.000 2.540 113 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 113 V C 0.035 176.167 176.094 0.063 0.000 1.035 113 V CA -0.473 61.844 62.300 0.028 0.000 0.873 113 V CB 2.219 34.054 31.823 0.019 0.000 0.992 113 V HN 1.004 nan 8.190 nan 0.000 0.428 114 S N 3.051 118.782 115.700 0.051 0.000 2.501 114 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 114 S C -0.312 174.344 174.600 0.094 0.000 1.096 114 S CA -0.456 57.813 58.200 0.115 0.000 1.063 114 S CB 1.942 65.177 63.200 0.057 0.000 1.042 114 S HN 1.291 nan 8.310 nan 0.000 0.494 115 A N 3.495 126.421 122.820 0.175 0.000 2.277 115 A HA 0.679 4.999 4.320 -0.000 0.000 0.318 115 A C -0.392 177.329 177.584 0.228 0.000 1.339 115 A CA -0.814 51.303 52.037 0.134 0.000 0.875 115 A CB -0.230 18.828 19.000 0.097 0.000 1.158 115 A HN 0.876 nan 8.150 nan 0.000 0.514 116 I N 2.457 123.099 120.570 0.120 0.000 2.328 116 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 116 I C 0.246 176.418 176.117 0.092 0.000 1.012 116 I CA -0.384 60.985 61.300 0.115 0.000 1.195 116 I CB 1.240 39.179 38.000 -0.100 0.000 1.350 116 I HN 0.694 nan 8.210 nan 0.000 0.464 117 R N 4.727 125.311 120.500 0.141 0.000 2.670 117 R HA 0.785 5.124 4.340 -0.000 0.000 0.289 117 R C 0.354 176.710 176.300 0.094 0.000 0.965 117 R CA 0.374 56.526 56.100 0.086 0.000 0.899 117 R CB 1.694 32.038 30.300 0.073 0.000 1.173 117 R HN 0.772 nan 8.270 nan 0.000 0.456 118 G N 3.474 112.311 108.800 0.061 0.000 2.578 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.275 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.275 118 G C -2.298 172.644 174.900 0.071 0.000 1.271 118 G CA -0.147 44.989 45.100 0.060 0.000 0.941 118 G HN 0.638 nan 8.290 nan 0.000 0.564 119 P HA 0.515 nan 4.420 nan 0.000 0.275 119 P C -0.603 176.768 177.300 0.120 0.000 1.228 119 P CA 0.805 63.953 63.100 0.079 0.000 0.786 119 P CB 1.429 33.172 31.700 0.071 0.000 0.927 120 A N 2.953 125.818 122.820 0.075 0.000 2.457 120 A HA 0.569 4.889 4.320 -0.000 0.000 0.283 120 A C -1.058 176.555 177.584 0.049 0.000 1.166 120 A CA -0.540 51.533 52.037 0.060 0.000 0.740 120 A CB 0.868 19.788 19.000 -0.133 0.000 1.181 120 A HN 0.277 nan 8.150 nan 0.000 0.446 121 V N 2.319 122.283 119.914 0.083 0.000 2.656 121 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 121 V C 1.197 177.334 176.094 0.072 0.000 1.051 121 V CA 0.454 62.793 62.300 0.066 0.000 0.893 121 V CB 1.067 32.921 31.823 0.051 0.000 0.999 121 V HN 2.074 nan 8.190 nan 0.000 0.426 122 G N 4.099 112.932 108.800 0.054 0.000 2.685 122 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.329 122 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.329 122 G C 1.301 176.298 174.900 0.163 0.000 1.271 122 G CA 0.970 46.119 45.100 0.082 0.000 1.003 122 G HN 1.679 nan 8.290 nan 0.000 0.549 123 A N -0.285 122.655 122.820 0.200 0.000 1.978 123 A HA 0.169 4.489 4.320 -0.000 0.000 0.220 123 A C 2.937 180.628 177.584 0.178 0.000 1.170 123 A CA 2.794 54.968 52.037 0.229 0.000 0.636 123 A CB -1.176 18.017 19.000 0.321 0.000 0.810 123 A HN 2.096 nan 8.150 nan 0.000 0.448 124 G N -0.503 108.413 108.800 0.193 0.000 2.408 124 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 124 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 124 G C 1.432 176.397 174.900 0.108 0.000 1.150 124 G CA 1.077 46.351 45.100 0.290 0.000 0.776 124 G HN 0.452 nan 8.290 nan 0.000 0.542 125 L N 0.940 122.157 121.223 -0.009 0.000 2.083 125 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 125 L C 2.940 179.608 176.870 -0.337 0.000 1.083 125 L CA 1.148 55.890 54.840 -0.163 0.000 0.752 125 L CB -0.412 41.636 42.059 -0.019 0.000 0.899 125 L HN 0.090 nan 8.230 nan 0.000 0.433 126 V N -1.185 118.523 119.914 -0.344 0.000 2.252 126 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 126 V C 2.464 178.403 176.094 -0.258 0.000 1.056 126 V CA 1.932 63.960 62.300 -0.452 0.000 1.022 126 V CB -0.736 31.003 31.823 -0.141 0.000 0.641 126 V HN 0.341 nan 8.190 nan 0.000 0.445 127 V N 0.270 120.129 119.914 -0.091 0.000 2.295 127 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 127 V C 2.739 178.769 176.094 -0.107 0.000 1.049 127 V CA 1.938 64.239 62.300 0.002 0.000 1.024 127 V CB -1.351 30.657 31.823 0.308 0.000 0.648 127 V HN 0.556 nan 8.190 nan 0.000 0.447 128 A N -0.145 122.457 122.820 -0.362 0.000 1.892 128 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 128 A C 2.200 179.595 177.584 -0.315 0.000 1.188 128 A CA 2.147 53.825 52.037 -0.599 0.000 0.631 128 A CB -0.533 17.902 19.000 -0.942 0.000 0.822 128 A HN 0.523 nan 8.150 nan 0.000 0.447 129 L N -1.302 119.762 121.223 -0.266 0.000 2.416 129 L HA 0.123 4.463 4.340 -0.000 0.000 0.216 129 L C 1.872 178.672 176.870 -0.116 0.000 1.098 129 L CA 0.238 54.974 54.840 -0.174 0.000 0.840 129 L CB -0.155 41.843 42.059 -0.101 0.000 0.981 129 L HN 0.318 nan 8.230 nan 0.000 0.462 130 L N -0.057 121.077 121.223 -0.148 0.000 2.567 130 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 130 L C 1.335 178.113 176.870 -0.153 0.000 1.119 130 L CA -0.485 54.278 54.840 -0.129 0.000 0.871 130 L CB -0.234 41.706 42.059 -0.199 0.000 1.036 130 L HN 0.090 nan 8.230 nan 0.000 0.459 131 A N 0.458 123.185 122.820 -0.154 0.000 2.555 131 A HA -0.088 4.232 4.320 -0.000 0.000 0.233 131 A C 1.021 178.557 177.584 -0.080 0.000 1.060 131 A CA 0.082 52.050 52.037 -0.115 0.000 0.759 131 A CB 0.134 19.098 19.000 -0.060 0.000 0.995 131 A HN 0.275 nan 8.150 nan 0.000 0.506 132 D N 0.772 121.131 120.400 -0.069 0.000 2.097 132 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 132 D C 0.293 176.556 176.300 -0.061 0.000 0.989 132 D CA 1.605 55.569 54.000 -0.061 0.000 0.827 132 D CB 0.010 40.778 40.800 -0.055 0.000 0.966 132 D HN 0.562 nan 8.370 nan 0.000 0.456 133 I N 0.766 121.306 120.570 -0.050 0.000 2.406 133 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 133 I C -0.402 175.685 176.117 -0.050 0.000 0.999 133 I CA -0.420 60.849 61.300 -0.051 0.000 1.124 133 I CB 2.006 39.982 38.000 -0.041 0.000 1.289 133 I HN -0.185 nan 8.210 nan 0.000 0.441 134 S N 5.553 121.213 115.700 -0.067 0.000 2.473 134 S HA 0.741 5.211 4.470 -0.000 0.000 0.307 134 S C -0.688 173.871 174.600 -0.068 0.000 1.094 134 S CA -0.764 57.390 58.200 -0.077 0.000 1.070 134 S CB 1.837 64.966 63.200 -0.118 0.000 1.019 134 S HN 0.255 nan 8.310 nan 0.000 0.480 135 V N 2.209 122.094 119.914 -0.049 0.000 2.350 135 V HA 0.758 4.878 4.120 -0.000 0.000 0.285 135 V C 0.278 176.351 176.094 -0.036 0.000 1.014 135 V CA -0.598 61.680 62.300 -0.036 0.000 0.831 135 V CB 0.670 32.485 31.823 -0.014 0.000 1.000 135 V HN 1.151 nan 8.190 nan 0.000 0.433 136 A N 3.638 126.428 122.820 -0.049 0.000 2.324 136 A HA 0.866 5.186 4.320 -0.000 0.000 0.330 136 A C 0.574 178.141 177.584 -0.028 0.000 1.165 136 A CA -0.119 51.890 52.037 -0.047 0.000 0.813 136 A CB 1.204 20.160 19.000 -0.074 0.000 1.197 136 A HN 0.998 nan 8.150 nan 0.000 0.484 137 G N 0.193 108.986 108.800 -0.013 0.000 2.483 137 G HA2 0.357 4.317 3.960 -0.000 0.000 0.248 137 G HA3 0.357 4.317 3.960 -0.000 0.000 0.248 137 G C 0.679 175.571 174.900 -0.013 0.000 1.248 137 G CA -0.463 44.633 45.100 -0.006 0.000 0.838 137 G HN 0.872 nan 8.290 nan 0.000 0.566 138 R N -0.348 120.146 120.500 -0.010 0.000 2.133 138 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 138 R C 2.435 178.731 176.300 -0.007 0.000 1.151 138 R CA 2.060 58.153 56.100 -0.011 0.000 0.971 138 R CB -0.107 30.189 30.300 -0.006 0.000 0.866 138 R HN 0.663 nan 8.270 nan 0.000 0.447 139 T N -3.068 111.486 114.554 -0.000 0.000 3.054 139 T HA 0.399 4.749 4.350 -0.000 0.000 0.255 139 T C 0.529 175.234 174.700 0.008 0.000 1.035 139 T CA -0.039 62.065 62.100 0.006 0.000 0.941 139 T CB 0.488 69.362 68.868 0.010 0.000 1.026 139 T HN 0.179 nan 8.240 nan 0.000 0.533 140 A N 1.259 124.081 122.820 0.003 0.000 2.531 140 A HA 0.528 4.847 4.320 -0.000 0.000 0.236 140 A C 0.657 178.241 177.584 0.000 0.000 1.062 140 A CA 0.048 52.088 52.037 0.005 0.000 0.760 140 A CB -0.339 18.657 19.000 -0.005 0.000 0.995 140 A HN 0.832 nan 8.150 nan 0.000 0.501 141 K N 3.461 123.869 120.400 0.013 0.000 2.347 141 K HA 0.580 4.900 4.320 -0.000 0.000 0.262 141 K C -0.685 175.925 176.600 0.017 0.000 1.052 141 K CA -0.366 55.932 56.287 0.018 0.000 0.946 141 K CB 0.312 32.831 32.500 0.032 0.000 1.220 141 K HN 0.667 nan 8.250 nan 0.000 0.450 142 L N 3.661 124.887 121.223 0.004 0.000 2.259 142 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 142 L C -0.470 176.453 176.870 0.088 0.000 1.051 142 L CA -0.796 54.055 54.840 0.019 0.000 0.824 142 L CB 0.427 42.468 42.059 -0.031 0.000 1.206 142 L HN 0.598 nan 8.230 nan 0.000 0.429 143 I N 2.759 123.391 120.570 0.104 0.000 2.411 143 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 143 I C 1.100 177.294 176.117 0.128 0.000 1.012 143 I CA -0.206 61.160 61.300 0.109 0.000 1.119 143 I CB 2.094 40.130 38.000 0.060 0.000 1.261 143 I HN 0.573 nan 8.210 nan 0.000 0.448 144 D N 4.952 125.447 120.400 0.157 0.000 2.097 144 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 144 D C 1.681 177.998 176.300 0.028 0.000 0.984 144 D CA 1.883 55.977 54.000 0.157 0.000 0.826 144 D CB 0.417 41.219 40.800 0.004 0.000 0.973 144 D HN 0.847 nan 8.370 nan 0.000 0.460 145 G N -0.121 108.669 108.800 -0.017 0.000 2.205 145 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 145 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 145 G C 0.845 175.653 174.900 -0.154 0.000 0.980 145 G CA 1.019 46.058 45.100 -0.102 0.000 0.632 145 G HN 0.473 nan 8.290 nan 0.000 0.533 146 H N 0.713 119.736 119.070 -0.078 0.000 2.326 146 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 146 H C 3.008 178.250 175.328 -0.143 0.000 1.081 146 H CA 2.817 58.795 56.048 -0.117 0.000 1.334 146 H CB -0.448 29.238 29.762 -0.127 0.000 1.385 146 H HN 0.589 nan 8.280 nan 0.000 0.504 147 T N -1.471 113.077 114.554 -0.011 0.000 2.788 147 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 147 T C 2.210 176.864 174.700 -0.076 0.000 1.044 147 T CA 1.877 63.938 62.100 -0.064 0.000 1.139 147 T CB -0.468 68.354 68.868 -0.078 0.000 0.867 147 T HN 0.498 nan 8.240 nan 0.000 0.454 148 K N 0.977 121.335 120.400 -0.070 0.000 2.155 148 K HA 0.322 4.642 4.320 -0.000 0.000 0.203 148 K C 2.225 178.779 176.600 -0.077 0.000 1.052 148 K CA 1.256 57.503 56.287 -0.066 0.000 0.948 148 K CB -1.188 31.280 32.500 -0.052 0.000 0.728 148 K HN 0.428 nan 8.250 nan 0.000 0.448 149 L N -0.598 120.566 121.223 -0.098 0.000 2.201 149 L HA 0.208 4.548 4.340 -0.000 0.000 0.212 149 L C 1.598 178.380 176.870 -0.146 0.000 1.105 149 L CA 2.131 56.901 54.840 -0.116 0.000 0.775 149 L CB 0.063 42.035 42.059 -0.145 0.000 0.913 149 L HN 0.681 nan 8.230 nan 0.000 0.440 150 G N -1.164 107.544 108.800 -0.154 0.000 2.143 150 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.175 150 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.175 150 G C 0.021 174.776 174.900 -0.243 0.000 1.004 150 G CA 0.080 45.079 45.100 -0.168 0.000 0.671 150 G HN 0.858 nan 8.290 nan 0.000 0.512 151 V N -2.715 117.032 119.914 -0.277 0.000 3.040 151 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 151 V C 0.610 176.590 176.094 -0.190 0.000 1.115 151 V CA -0.717 61.374 62.300 -0.348 0.000 0.998 151 V CB 1.459 32.863 31.823 -0.698 0.000 1.042 151 V HN 1.780 nan 8.190 nan 0.000 0.433 152 A N 1.606 124.314 122.820 -0.187 0.000 2.425 152 A HA 0.679 4.999 4.320 -0.000 0.000 0.242 152 A C 0.847 178.293 177.584 -0.230 0.000 1.077 152 A CA 0.161 52.102 52.037 -0.159 0.000 0.781 152 A CB 0.184 19.105 19.000 -0.130 0.000 1.020 152 A HN 2.324 nan 8.150 nan 0.000 0.494 153 A N 1.851 124.505 122.820 -0.276 0.000 2.906 153 A HA 0.480 4.800 4.320 -0.000 0.000 0.289 153 A C 1.000 178.307 177.584 -0.461 0.000 1.675 153 A CA 0.251 51.958 52.037 -0.550 0.000 1.372 153 A CB -1.074 17.690 19.000 -0.393 0.000 1.091 153 A HN 1.544 nan 8.150 nan 0.000 0.579 154 G N 0.875 109.416 108.800 -0.431 0.000 3.774 154 G HA2 0.274 4.234 3.960 -0.000 0.000 0.287 154 G HA3 0.274 4.234 3.960 -0.000 0.000 0.287 154 G C 0.356 175.299 174.900 0.071 0.000 1.030 154 G CA 0.569 45.585 45.100 -0.140 0.000 0.824 154 G HN 0.690 nan 8.290 nan 0.000 0.518 155 D N -0.779 119.677 120.400 0.094 0.000 2.398 155 D HA 0.038 4.678 4.640 -0.000 0.000 0.210 155 D C 1.336 177.963 176.300 0.545 0.000 1.094 155 D CA 0.670 54.920 54.000 0.415 0.000 0.839 155 D CB -0.085 40.979 40.800 0.440 0.000 0.963 155 D HN 0.457 nan 8.370 nan 0.000 0.506 156 H N -2.344 116.863 119.070 0.229 0.000 1.816 156 H HA 0.176 4.732 4.556 -0.000 0.000 0.117 156 H C 1.302 176.631 175.328 0.003 0.000 0.917 156 H CA 0.467 56.526 56.048 0.017 0.000 0.429 156 H CB -0.708 29.041 29.762 -0.022 0.000 0.328 156 H HN 0.032 nan 8.280 nan 0.000 0.225 157 A N 2.243 124.529 122.820 -0.891 0.000 1.933 157 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 157 A C 2.525 179.919 177.584 -0.316 0.000 1.175 157 A CA 2.513 53.997 52.037 -0.921 0.000 0.628 157 A CB -0.969 17.266 19.000 -1.274 0.000 0.814 157 A HN 0.728 nan 8.150 nan 0.000 0.444 158 A N -0.904 121.817 122.820 -0.164 0.000 2.121 158 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 158 A C 1.954 179.568 177.584 0.051 0.000 1.154 158 A CA 1.188 53.214 52.037 -0.017 0.000 0.679 158 A CB -0.443 18.576 19.000 0.031 0.000 0.795 158 A HN 0.539 nan 8.150 nan 0.000 0.458 159 I N -0.861 119.710 120.570 0.002 0.000 3.419 159 I HA -0.126 4.044 4.170 -0.000 0.000 0.286 159 I C 1.570 177.574 176.117 -0.188 0.000 1.268 159 I CA 1.179 62.431 61.300 -0.080 0.000 1.414 159 I CB 0.278 38.088 38.000 -0.317 0.000 1.074 159 I HN 0.663 nan 8.210 nan 0.000 0.457 160 C N -4.545 114.683 119.300 -0.120 0.000 4.263 160 C HA 0.183 4.643 4.460 -0.000 0.000 0.563 160 C C 1.962 177.055 174.990 0.171 0.000 1.346 160 C CA -0.793 58.166 59.018 -0.098 0.000 2.528 160 C CB -1.104 26.344 27.740 -0.487 0.000 3.692 160 C HN 0.470 nan 8.230 nan 0.000 0.515 161 W N 2.998 124.248 121.300 -0.083 0.000 2.321 161 W HA 0.063 4.723 4.660 -0.000 0.000 0.306 161 W C -0.716 175.821 176.519 0.030 0.000 1.217 161 W CA 2.500 59.833 57.345 -0.021 0.000 1.257 161 W CB -2.055 27.382 29.460 -0.038 0.000 1.145 161 W HN 0.298 nan 8.180 nan 0.000 0.509 162 P HA -0.152 nan 4.420 nan 0.000 0.218 162 P C 1.620 179.006 177.300 0.143 0.000 1.148 162 P CA 1.343 64.554 63.100 0.184 0.000 0.822 162 P CB -0.143 31.652 31.700 0.159 0.000 0.784 163 L N -2.167 119.152 121.223 0.160 0.000 2.607 163 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 163 L C 1.503 178.406 176.870 0.055 0.000 1.123 163 L CA 0.848 55.763 54.840 0.125 0.000 0.890 163 L CB -0.586 41.608 42.059 0.224 0.000 1.103 163 L HN -0.122 nan 8.230 nan 0.000 0.468 164 L N -2.028 119.216 121.223 0.035 0.000 2.349 164 L HA 0.129 4.469 4.340 -0.000 0.000 0.200 164 L C 1.654 178.478 176.870 -0.077 0.000 1.064 164 L CA 0.779 55.580 54.840 -0.065 0.000 0.821 164 L CB 0.025 41.973 42.059 -0.184 0.000 1.027 164 L HN 0.144 nan 8.230 nan 0.000 0.476 165 V N -4.147 115.749 119.914 -0.030 0.000 3.398 165 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 165 V C 0.630 176.762 176.094 0.063 0.000 1.496 165 V CA 0.043 62.342 62.300 -0.001 0.000 1.044 165 V CB -0.218 31.601 31.823 -0.007 0.000 0.880 165 V HN 0.367 nan 8.190 nan 0.000 0.443 166 G N 0.804 109.650 108.800 0.077 0.000 2.712 166 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 166 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 166 G C -0.205 174.768 174.900 0.121 0.000 1.321 166 G CA 0.131 45.282 45.100 0.085 0.000 0.813 166 G HN 0.568 nan 8.290 nan 0.000 0.599 167 M N 1.640 121.304 119.600 0.106 0.000 2.296 167 M HA 0.254 4.734 4.480 -0.000 0.000 0.265 167 M C 2.538 178.909 176.300 0.118 0.000 1.064 167 M CA 3.060 58.428 55.300 0.113 0.000 1.109 167 M CB -0.576 32.076 32.600 0.087 0.000 1.396 167 M HN 1.464 nan 8.290 nan 0.000 0.430 168 A N -0.356 122.525 122.820 0.102 0.000 1.930 168 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 168 A C 2.071 179.737 177.584 0.138 0.000 1.176 168 A CA 1.138 53.231 52.037 0.093 0.000 0.632 168 A CB -0.403 18.628 19.000 0.052 0.000 0.819 168 A HN 0.366 nan 8.150 nan 0.000 0.445 169 K N 0.169 120.672 120.400 0.172 0.000 2.097 169 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 169 K C 2.248 179.112 176.600 0.440 0.000 1.050 169 K CA 1.231 57.694 56.287 0.294 0.000 0.938 169 K CB -0.740 31.937 32.500 0.294 0.000 0.718 169 K HN 0.421 nan 8.250 nan 0.000 0.442 170 A N 1.789 124.833 122.820 0.374 0.000 1.877 170 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 170 A C 2.173 179.910 177.584 0.255 0.000 1.186 170 A CA 1.775 54.078 52.037 0.443 0.000 0.620 170 A CB -0.363 18.854 19.000 0.361 0.000 0.822 170 A HN 0.241 nan 8.150 nan 0.000 0.443 171 K N -1.883 118.618 120.400 0.168 0.000 2.097 171 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 171 K C 1.933 178.569 176.600 0.059 0.000 1.049 171 K CA 1.655 57.990 56.287 0.080 0.000 0.933 171 K CB -0.370 32.170 32.500 0.066 0.000 0.717 171 K HN 0.619 nan 8.250 nan 0.000 0.442 172 Y N 0.054 120.343 120.300 -0.017 0.000 2.089 172 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 172 Y C 1.800 177.598 175.900 -0.171 0.000 1.139 172 Y CA 1.659 59.673 58.100 -0.143 0.000 1.123 172 Y CB -0.368 37.930 38.460 -0.269 0.000 0.980 172 Y HN 0.036 nan 8.280 nan 0.000 0.493 173 Y N -0.174 120.175 120.300 0.082 0.000 2.293 173 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 173 Y C 2.306 178.133 175.900 -0.122 0.000 1.137 173 Y CA 1.509 59.619 58.100 0.017 0.000 1.202 173 Y CB -0.516 38.160 38.460 0.360 0.000 0.990 173 Y HN 0.143 nan 8.280 nan 0.000 0.537 174 L N -1.128 120.070 121.223 -0.042 0.000 2.131 174 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 174 L C 2.021 178.797 176.870 -0.158 0.000 1.087 174 L CA 0.855 55.571 54.840 -0.207 0.000 0.767 174 L CB -0.486 41.376 42.059 -0.329 0.000 0.917 174 L HN 0.212 nan 8.230 nan 0.000 0.441 175 L N -0.676 120.459 121.223 -0.147 0.000 2.095 175 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 175 L C 2.746 179.517 176.870 -0.165 0.000 1.080 175 L CA 1.666 56.423 54.840 -0.138 0.000 0.759 175 L CB -0.909 41.083 42.059 -0.111 0.000 0.914 175 L HN 0.396 nan 8.230 nan 0.000 0.439 176 T N -4.714 109.684 114.554 -0.259 0.000 3.014 176 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 176 T C 1.277 175.871 174.700 -0.177 0.000 1.078 176 T CA 0.481 62.416 62.100 -0.275 0.000 1.135 176 T CB -0.483 68.075 68.868 -0.517 0.000 0.895 176 T HN 0.355 nan 8.240 nan 0.000 0.480 177 C N 2.175 121.397 119.300 -0.130 0.000 4.331 177 C HA -0.104 4.355 4.460 -0.000 0.000 0.293 177 C C 0.509 175.508 174.990 0.015 0.000 1.436 177 C CA -0.058 58.940 59.018 -0.033 0.000 1.993 177 C CB -2.469 25.249 27.740 -0.037 0.000 1.266 177 C HN 0.624 nan 8.230 nan 0.000 0.795 178 E N 0.541 120.737 120.200 -0.006 0.000 2.437 178 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 178 E C 0.721 177.470 176.600 0.247 0.000 1.030 178 E CA 0.559 57.020 56.400 0.102 0.000 0.934 178 E CB 0.602 30.361 29.700 0.098 0.000 0.943 178 E HN 0.489 nan 8.360 nan 0.000 0.444 179 T N 2.370 117.034 114.554 0.183 0.000 2.916 179 T HA 0.223 4.572 4.350 -0.000 0.000 0.303 179 T C -0.488 174.319 174.700 0.178 0.000 1.025 179 T CA -0.343 61.847 62.100 0.151 0.000 1.142 179 T CB 0.017 68.941 68.868 0.094 0.000 0.947 179 T HN 0.181 nan 8.240 nan 0.000 0.544 180 L N 6.948 128.209 121.223 0.064 0.000 2.325 180 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 180 L C -0.983 175.855 176.870 -0.054 0.000 1.004 180 L CA -0.409 54.381 54.840 -0.083 0.000 0.823 180 L CB 1.070 42.897 42.059 -0.387 0.000 1.236 180 L HN 0.596 nan 8.230 nan 0.000 0.415 181 L N 4.096 125.299 121.223 -0.033 0.000 2.399 181 L HA 0.464 4.804 4.340 -0.000 0.000 0.265 181 L C 1.611 178.448 176.870 -0.054 0.000 1.089 181 L CA -0.144 54.681 54.840 -0.025 0.000 0.802 181 L CB 1.221 43.281 42.059 0.001 0.000 1.180 181 L HN 0.799 nan 8.230 nan 0.000 0.454 182 G N -0.092 108.680 108.800 -0.047 0.000 2.469 182 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 182 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 182 G C 1.272 176.135 174.900 -0.060 0.000 1.150 182 G CA 0.929 45.992 45.100 -0.061 0.000 0.763 182 G HN 0.863 nan 8.290 nan 0.000 0.561 183 E N 0.066 120.242 120.200 -0.040 0.000 2.051 183 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 183 E C 2.320 178.896 176.600 -0.040 0.000 0.991 183 E CA 1.369 57.748 56.400 -0.034 0.000 0.799 183 E CB -0.124 29.564 29.700 -0.019 0.000 0.748 183 E HN 0.431 nan 8.360 nan 0.000 0.449 184 E N 0.368 120.546 120.200 -0.037 0.000 2.106 184 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 184 E C 1.684 178.235 176.600 -0.081 0.000 0.984 184 E CA 1.294 57.673 56.400 -0.035 0.000 0.806 184 E CB -0.274 29.426 29.700 -0.001 0.000 0.750 184 E HN 0.344 nan 8.360 nan 0.000 0.458 185 A N 1.127 123.871 122.820 -0.126 0.000 1.883 185 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 185 A C 2.234 179.730 177.584 -0.146 0.000 1.186 185 A CA 1.780 53.708 52.037 -0.182 0.000 0.624 185 A CB -0.719 18.162 19.000 -0.198 0.000 0.822 185 A HN 0.336 nan 8.150 nan 0.000 0.444 186 E N 0.066 120.201 120.200 -0.108 0.000 2.077 186 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 186 E C 2.226 178.782 176.600 -0.074 0.000 0.989 186 E CA 1.218 57.564 56.400 -0.090 0.000 0.800 186 E CB -0.292 29.366 29.700 -0.070 0.000 0.746 186 E HN 0.617 nan 8.360 nan 0.000 0.452 187 R N 0.728 121.193 120.500 -0.059 0.000 2.120 187 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 187 R C 2.493 178.768 176.300 -0.041 0.000 1.123 187 R CA 1.557 57.633 56.100 -0.041 0.000 0.975 187 R CB -0.335 29.951 30.300 -0.024 0.000 0.866 187 R HN 0.339 nan 8.270 nan 0.000 0.446 188 I N -4.121 116.417 120.570 -0.053 0.000 3.883 188 I HA 0.378 4.548 4.170 -0.000 0.000 0.326 188 I C 0.801 176.874 176.117 -0.074 0.000 1.283 188 I CA 0.599 61.874 61.300 -0.042 0.000 1.161 188 I CB 0.854 38.853 38.000 -0.002 0.000 1.012 188 I HN 0.228 nan 8.210 nan 0.000 0.421 189 G N 1.869 110.607 108.800 -0.102 0.000 2.157 189 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.239 189 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.239 189 G C 0.514 175.312 174.900 -0.170 0.000 0.982 189 G CA 0.340 45.370 45.100 -0.117 0.000 0.650 189 G HN 0.379 nan 8.290 nan 0.000 0.527 190 L N 0.564 121.646 121.223 -0.235 0.000 2.109 190 L HA 0.417 4.757 4.340 -0.000 0.000 0.207 190 L C 1.568 178.278 176.870 -0.268 0.000 1.086 190 L CA 2.212 56.841 54.840 -0.352 0.000 0.760 190 L CB 0.158 41.918 42.059 -0.498 0.000 0.910 190 L HN 0.847 nan 8.230 nan 0.000 0.437 191 V N -5.399 114.395 119.914 -0.200 0.000 2.864 191 V HA 0.474 4.594 4.120 -0.000 0.000 0.314 191 V C 1.018 177.040 176.094 -0.119 0.000 1.073 191 V CA -0.215 61.991 62.300 -0.156 0.000 0.956 191 V CB 1.385 33.120 31.823 -0.147 0.000 1.023 191 V HN 0.038 nan 8.190 nan 0.000 0.435 192 S N 2.773 118.412 115.700 -0.101 0.000 2.368 192 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 192 S C 0.414 174.972 174.600 -0.071 0.000 1.030 192 S CA 1.251 59.401 58.200 -0.083 0.000 0.999 192 S CB -0.545 62.611 63.200 -0.073 0.000 0.844 192 S HN 0.620 nan 8.310 nan 0.000 0.459 193 L N -0.610 120.573 121.223 -0.067 0.000 2.424 193 L HA 0.560 4.900 4.340 -0.000 0.000 0.258 193 L C -1.158 175.681 176.870 -0.052 0.000 0.995 193 L CA -0.754 54.054 54.840 -0.054 0.000 0.821 193 L CB 2.271 44.304 42.059 -0.042 0.000 1.383 193 L HN 0.118 nan 8.230 nan 0.000 0.410 194 C N 2.838 122.112 119.300 -0.044 0.000 2.482 194 C HA 0.900 5.360 4.460 -0.000 0.000 0.317 194 C C -0.450 174.523 174.990 -0.027 0.000 1.197 194 C CA -0.313 58.682 59.018 -0.038 0.000 1.432 194 C CB 0.704 28.419 27.740 -0.041 0.000 2.062 194 C HN 0.662 nan 8.230 nan 0.000 0.471 195 V N 2.734 122.636 119.914 -0.021 0.000 3.160 195 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 195 V C -0.688 175.400 176.094 -0.010 0.000 1.181 195 V CA -0.608 61.683 62.300 -0.015 0.000 1.047 195 V CB 1.507 33.323 31.823 -0.013 0.000 1.068 195 V HN 0.756 nan 8.190 nan 0.000 0.441 196 D N 1.775 122.171 120.400 -0.007 0.000 2.449 196 D HA 0.097 4.737 4.640 -0.000 0.000 0.236 196 D C 0.926 177.225 176.300 -0.000 0.000 1.149 196 D CA 0.335 54.333 54.000 -0.003 0.000 0.878 196 D CB 0.691 41.490 40.800 -0.003 0.000 1.198 196 D HN 0.691 nan 8.370 nan 0.000 0.446 197 D N 1.382 121.783 120.400 0.002 0.000 2.133 197 D HA -0.189 4.450 4.640 -0.000 0.000 0.192 197 D C 1.032 177.337 176.300 0.008 0.000 1.001 197 D CA 1.210 55.215 54.000 0.007 0.000 0.844 197 D CB 0.023 40.829 40.800 0.009 0.000 0.944 197 D HN 0.429 nan 8.370 nan 0.000 0.447 198 D N 0.544 120.947 120.400 0.005 0.000 2.309 198 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 198 D C 0.884 177.186 176.300 0.004 0.000 0.968 198 D CA 0.771 54.773 54.000 0.005 0.000 0.882 198 D CB -0.118 40.683 40.800 0.003 0.000 0.918 198 D HN 0.281 nan 8.370 nan 0.000 0.503 199 D N -0.609 119.792 120.400 0.002 0.000 2.363 199 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 199 D C 1.986 178.287 176.300 0.002 0.000 1.093 199 D CA -0.045 53.955 54.000 0.001 0.000 0.837 199 D CB 0.772 41.571 40.800 -0.003 0.000 0.948 199 D HN 0.036 nan 8.370 nan 0.000 0.507 200 V N 0.964 120.882 119.914 0.007 0.000 2.261 200 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 200 V C 2.349 178.452 176.094 0.015 0.000 1.047 200 V CA 1.179 63.486 62.300 0.012 0.000 1.015 200 V CB -0.252 31.584 31.823 0.022 0.000 0.642 200 V HN 0.188 nan 8.190 nan 0.000 0.446 201 L N 0.904 122.137 121.223 0.017 0.000 2.056 201 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 201 L C 2.727 179.601 176.870 0.007 0.000 1.078 201 L CA 2.495 57.344 54.840 0.015 0.000 0.749 201 L CB -0.819 41.248 42.059 0.012 0.000 0.901 201 L HN 0.524 nan 8.230 nan 0.000 0.433 202 S N -2.574 113.128 115.700 0.003 0.000 2.383 202 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 202 S C 1.884 176.483 174.600 -0.003 0.000 1.026 202 S CA 1.471 59.671 58.200 -0.001 0.000 0.981 202 S CB -1.031 62.167 63.200 -0.003 0.000 0.818 202 S HN 0.500 nan 8.310 nan 0.000 0.472 203 T N 2.670 117.222 114.554 -0.002 0.000 2.684 203 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 203 T C 2.212 176.910 174.700 -0.004 0.000 1.036 203 T CA 1.556 63.653 62.100 -0.005 0.000 1.148 203 T CB -0.881 67.983 68.868 -0.007 0.000 0.863 203 T HN 0.652 nan 8.240 nan 0.000 0.436 204 A N 1.404 124.225 122.820 0.002 0.000 1.898 204 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 204 A C 2.654 180.240 177.584 0.003 0.000 1.181 204 A CA 1.753 53.793 52.037 0.006 0.000 0.620 204 A CB -1.121 17.891 19.000 0.020 0.000 0.819 204 A HN 0.500 nan 8.150 nan 0.000 0.442 205 A N -0.497 122.325 122.820 0.002 0.000 1.978 205 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 205 A C 2.339 179.919 177.584 -0.007 0.000 1.170 205 A CA 1.953 53.989 52.037 -0.003 0.000 0.636 205 A CB -1.241 17.756 19.000 -0.005 0.000 0.810 205 A HN 0.698 nan 8.150 nan 0.000 0.448 206 G N -0.043 108.752 108.800 -0.008 0.000 2.394 206 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 206 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 206 G C 1.516 176.409 174.900 -0.012 0.000 1.165 206 G CA 1.006 46.099 45.100 -0.010 0.000 0.784 206 G HN 0.473 nan 8.290 nan 0.000 0.535 207 I N 1.479 122.042 120.570 -0.012 0.000 2.179 207 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 207 I C 3.309 179.418 176.117 -0.013 0.000 1.088 207 I CA 1.054 62.346 61.300 -0.015 0.000 1.357 207 I CB -0.255 37.735 38.000 -0.016 0.000 1.051 207 I HN 0.235 nan 8.210 nan 0.000 0.409 208 A N 1.025 123.840 122.820 -0.008 0.000 1.908 208 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 208 A C 2.455 180.033 177.584 -0.011 0.000 1.181 208 A CA 1.994 54.027 52.037 -0.006 0.000 0.627 208 A CB -1.520 17.480 19.000 -0.000 0.000 0.818 208 A HN 0.472 nan 8.150 nan 0.000 0.445 209 G N -0.364 108.428 108.800 -0.013 0.000 2.440 209 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 209 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 209 G C 1.694 176.583 174.900 -0.019 0.000 1.154 209 G CA 1.214 46.304 45.100 -0.016 0.000 0.767 209 G HN 0.590 nan 8.290 nan 0.000 0.552 210 K N -0.147 120.242 120.400 -0.019 0.000 2.057 210 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 210 K C 2.527 179.111 176.600 -0.026 0.000 1.050 210 K CA 0.694 56.968 56.287 -0.022 0.000 0.935 210 K CB -0.285 32.202 32.500 -0.022 0.000 0.715 210 K HN 0.258 nan 8.250 nan 0.000 0.439 211 L N 0.611 121.820 121.223 -0.025 0.000 2.017 211 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 211 L C 2.612 179.464 176.870 -0.031 0.000 1.073 211 L CA 1.258 56.082 54.840 -0.028 0.000 0.745 211 L CB -0.706 41.340 42.059 -0.022 0.000 0.894 211 L HN 0.214 nan 8.230 nan 0.000 0.432 212 A N -0.791 122.014 122.820 -0.025 0.000 1.986 212 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 212 A C 2.105 179.668 177.584 -0.036 0.000 1.171 212 A CA 1.516 53.537 52.037 -0.027 0.000 0.640 212 A CB -0.300 18.688 19.000 -0.021 0.000 0.811 212 A HN 0.437 nan 8.150 nan 0.000 0.451 213 Q N -0.368 119.411 119.800 -0.035 0.000 2.319 213 Q HA 0.164 4.504 4.340 -0.000 0.000 0.202 213 Q C 0.945 176.917 176.000 -0.047 0.000 0.896 213 Q CA 0.537 56.317 55.803 -0.039 0.000 0.942 213 Q CB -0.059 28.661 28.738 -0.031 0.000 1.083 213 Q HN 0.569 nan 8.270 nan 0.000 0.510 214 G N 0.256 109.025 108.800 -0.051 0.000 2.588 214 G HA2 0.454 4.414 3.960 -0.000 0.000 0.281 214 G HA3 0.454 4.414 3.960 -0.000 0.000 0.281 214 G C -0.612 174.239 174.900 -0.082 0.000 1.236 214 G CA -0.219 44.846 45.100 -0.058 0.000 0.969 214 G HN 0.221 nan 8.290 nan 0.000 0.504 215 A N -0.524 122.244 122.820 -0.088 0.000 2.476 215 A HA 0.262 4.582 4.320 -0.000 0.000 0.275 215 A C 1.253 178.740 177.584 -0.161 0.000 1.133 215 A CA 0.154 52.117 52.037 -0.123 0.000 0.797 215 A CB 0.405 19.345 19.000 -0.101 0.000 1.081 215 A HN 0.817 nan 8.150 nan 0.000 0.510 216 Q N 2.067 121.732 119.800 -0.225 0.000 2.016 216 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 216 Q C 1.313 177.154 176.000 -0.265 0.000 0.978 216 Q CA 2.007 57.673 55.803 -0.229 0.000 0.833 216 Q CB -0.159 28.421 28.738 -0.264 0.000 0.895 216 Q HN 1.006 nan 8.270 nan 0.000 0.427 217 H N -0.635 118.135 119.070 -0.500 0.000 2.353 217 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 217 H C 2.092 176.908 175.328 -0.854 0.000 1.090 217 H CA 0.595 56.017 56.048 -1.044 0.000 1.327 217 H CB 0.072 29.032 29.762 -1.335 0.000 1.383 217 H HN 0.436 nan 8.280 nan 0.000 0.508 218 A N 1.182 123.818 122.820 -0.306 0.000 1.883 218 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 218 A C 2.394 179.935 177.584 -0.072 0.000 1.186 218 A CA 1.606 53.572 52.037 -0.118 0.000 0.624 218 A CB -0.767 18.194 19.000 -0.066 0.000 0.822 218 A HN 0.315 nan 8.150 nan 0.000 0.444 219 I N -0.786 119.724 120.570 -0.099 0.000 2.179 219 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 219 I C 2.868 178.967 176.117 -0.030 0.000 1.088 219 I CA 1.674 62.941 61.300 -0.056 0.000 1.357 219 I CB -0.397 37.567 38.000 -0.061 0.000 1.051 219 I HN 0.441 nan 8.210 nan 0.000 0.409 220 Q N -0.476 119.283 119.800 -0.068 0.000 2.119 220 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 220 Q C 2.051 178.152 176.000 0.169 0.000 0.972 220 Q CA 1.390 57.201 55.803 0.014 0.000 0.847 220 Q CB -0.110 28.625 28.738 -0.005 0.000 0.903 220 Q HN 0.532 nan 8.270 nan 0.000 0.433 221 W N 0.219 121.520 121.300 0.003 0.000 2.518 221 W HA 0.001 4.661 4.660 -0.000 0.000 0.273 221 W C 2.085 178.584 176.519 -0.033 0.000 1.247 221 W CA 0.693 58.025 57.345 -0.021 0.000 1.288 221 W CB -0.956 28.497 29.460 -0.011 0.000 1.107 221 W HN 0.098 nan 8.180 nan 0.000 0.586 222 T N 0.244 114.905 114.554 0.178 0.000 2.701 222 T HA -0.181 4.169 4.350 -0.000 0.000 0.263 222 T C 1.927 176.642 174.700 0.024 0.000 1.040 222 T CA 1.566 63.714 62.100 0.080 0.000 1.147 222 T CB -0.232 68.661 68.868 0.041 0.000 0.865 222 T HN 0.010 nan 8.240 nan 0.000 0.426 223 K N 0.773 121.180 120.400 0.012 0.000 2.032 223 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 223 K C 2.561 179.127 176.600 -0.056 0.000 1.054 223 K CA 1.856 58.127 56.287 -0.027 0.000 0.941 223 K CB -0.217 32.279 32.500 -0.007 0.000 0.720 223 K HN 0.194 nan 8.250 nan 0.000 0.449 224 R N 0.434 120.919 120.500 -0.025 0.000 2.080 224 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 224 R C 2.293 178.399 176.300 -0.324 0.000 1.137 224 R CA 2.148 58.181 56.100 -0.112 0.000 0.943 224 R CB -0.303 29.987 30.300 -0.017 0.000 0.846 224 R HN 0.065 nan 8.270 nan 0.000 0.431 225 S N 1.046 116.618 115.700 -0.214 0.000 2.368 225 S HA -0.183 4.286 4.470 -0.000 0.000 0.226 225 S C 1.896 176.448 174.600 -0.079 0.000 1.044 225 S CA 1.732 59.820 58.200 -0.187 0.000 1.062 225 S CB -0.347 62.858 63.200 0.009 0.000 0.931 225 S HN 0.315 nan 8.310 nan 0.000 0.440 226 L N 1.506 122.710 121.223 -0.032 0.000 2.083 226 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 226 L C 2.109 178.977 176.870 -0.003 0.000 1.083 226 L CA 0.881 55.726 54.840 0.008 0.000 0.752 226 L CB -0.606 41.374 42.059 -0.131 0.000 0.899 226 L HN 0.257 nan 8.230 nan 0.000 0.433 227 N N -0.955 117.670 118.700 -0.125 0.000 2.453 227 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 227 N C 1.688 177.212 175.510 0.024 0.000 1.041 227 N CA 0.729 53.709 53.050 -0.116 0.000 0.900 227 N CB -0.247 38.177 38.487 -0.105 0.000 0.961 227 N HN 0.369 nan 8.380 nan 0.000 0.443 228 H N -1.179 117.939 119.070 0.079 0.000 2.457 228 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 228 H C 1.371 176.726 175.328 0.046 0.000 1.092 228 H CA 0.827 56.895 56.048 0.033 0.000 1.309 228 H CB -0.364 29.375 29.762 -0.039 0.000 1.382 228 H HN 0.384 nan 8.280 nan 0.000 0.535 229 W N 0.105 121.422 121.300 0.028 0.000 2.363 229 W HA -0.181 4.479 4.660 -0.000 0.000 0.296 229 W C 2.147 178.747 176.519 0.134 0.000 1.212 229 W CA 0.804 58.158 57.345 0.016 0.000 1.260 229 W CB -0.804 28.600 29.460 -0.093 0.000 1.131 229 W HN 0.167 nan 8.180 nan 0.000 0.530 230 Y N -0.091 120.350 120.300 0.235 0.000 2.286 230 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 230 Y C 2.350 178.305 175.900 0.093 0.000 1.124 230 Y CA 0.724 58.897 58.100 0.120 0.000 1.178 230 Y CB -1.211 37.274 38.460 0.042 0.000 1.010 230 Y HN -0.044 nan 8.280 nan 0.000 0.536 231 R N -0.324 120.331 120.500 0.258 0.000 2.092 231 R HA -0.164 4.175 4.340 -0.000 0.000 0.231 231 R C 2.351 178.738 176.300 0.146 0.000 1.119 231 R CA 1.395 57.604 56.100 0.181 0.000 0.970 231 R CB -0.426 29.979 30.300 0.175 0.000 0.864 231 R HN 0.315 nan 8.270 nan 0.000 0.440 232 M N 0.073 119.745 119.600 0.120 0.000 2.267 232 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 232 M C 0.744 177.103 176.300 0.098 0.000 1.063 232 M CA 1.464 56.803 55.300 0.065 0.000 1.090 232 M CB 0.263 32.863 32.600 -0.001 0.000 1.392 232 M HN 0.065 nan 8.290 nan 0.000 0.422 233 M N -0.468 119.222 119.600 0.150 0.000 2.453 233 M HA 0.207 4.687 4.480 -0.000 0.000 0.239 233 M C 1.817 178.228 176.300 0.186 0.000 1.151 233 M CA 0.305 55.698 55.300 0.155 0.000 0.989 233 M CB -1.429 31.276 32.600 0.174 0.000 1.548 233 M HN 0.306 nan 8.290 nan 0.000 0.479 234 G N 2.563 111.479 108.800 0.192 0.000 2.529 234 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 234 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 234 G C -0.939 174.098 174.900 0.228 0.000 1.177 234 G CA 0.757 46.010 45.100 0.256 0.000 0.773 234 G HN 0.326 nan 8.290 nan 0.000 0.573 235 P HA -0.013 nan 4.420 nan 0.000 0.217 235 P C 2.050 179.391 177.300 0.068 0.000 1.150 235 P CA 1.616 64.765 63.100 0.082 0.000 0.832 235 P CB -0.194 31.541 31.700 0.058 0.000 0.787 236 T N -0.700 113.911 114.554 0.095 0.000 2.746 236 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 236 T C 1.431 176.193 174.700 0.104 0.000 1.039 236 T CA 1.067 63.217 62.100 0.083 0.000 1.142 236 T CB -0.997 67.927 68.868 0.094 0.000 0.866 236 T HN 0.041 nan 8.240 nan 0.000 0.444 237 F N 2.369 122.333 119.950 0.023 0.000 2.095 237 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 237 F C 2.174 177.992 175.800 0.029 0.000 1.104 237 F CA 1.440 59.450 58.000 0.017 0.000 1.232 237 F CB -0.473 38.543 39.000 0.028 0.000 0.987 237 F HN 0.188 nan 8.300 nan 0.000 0.475 238 E N -0.537 119.479 120.200 -0.306 0.000 2.150 238 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 238 E C 2.112 178.577 176.600 -0.225 0.000 0.985 238 E CA 1.513 57.683 56.400 -0.385 0.000 0.814 238 E CB -0.374 29.233 29.700 -0.155 0.000 0.752 238 E HN 0.418 nan 8.360 nan 0.000 0.466 239 T N 0.923 115.405 114.554 -0.120 0.000 2.684 239 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 239 T C 2.237 176.881 174.700 -0.093 0.000 1.036 239 T CA 1.804 63.859 62.100 -0.074 0.000 1.148 239 T CB -0.331 68.518 68.868 -0.032 0.000 0.863 239 T HN 0.307 nan 8.240 nan 0.000 0.436 240 S N 1.144 116.770 115.700 -0.122 0.000 2.382 240 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 240 S C 2.178 176.707 174.600 -0.118 0.000 1.027 240 S CA 1.142 59.276 58.200 -0.110 0.000 0.991 240 S CB -0.920 62.232 63.200 -0.080 0.000 0.823 240 S HN 0.297 nan 8.310 nan 0.000 0.469 241 V N 2.489 122.264 119.914 -0.231 0.000 2.295 241 V HA -0.071 4.048 4.120 -0.000 0.000 0.246 241 V C 2.991 179.154 176.094 0.115 0.000 1.049 241 V CA 1.934 64.186 62.300 -0.080 0.000 1.024 241 V CB -1.769 29.868 31.823 -0.309 0.000 0.648 241 V HN 0.664 nan 8.190 nan 0.000 0.447 242 G N -0.319 108.483 108.800 0.003 0.000 2.440 242 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 242 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 242 G C 1.586 176.540 174.900 0.090 0.000 1.154 242 G CA 1.055 46.189 45.100 0.055 0.000 0.767 242 G HN 0.473 nan 8.290 nan 0.000 0.552 243 L N 0.086 121.328 121.223 0.032 0.000 2.156 243 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 243 L C 2.730 179.605 176.870 0.008 0.000 1.095 243 L CA 1.307 56.155 54.840 0.013 0.000 0.770 243 L CB -0.325 41.720 42.059 -0.025 0.000 0.914 243 L HN 0.405 nan 8.230 nan 0.000 0.439 244 E N 0.595 120.799 120.200 0.007 0.000 2.051 244 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 244 E C 2.126 178.707 176.600 -0.033 0.000 0.991 244 E CA 1.535 57.891 56.400 -0.072 0.000 0.799 244 E CB -0.147 29.484 29.700 -0.114 0.000 0.748 244 E HN 0.379 nan 8.360 nan 0.000 0.449 245 F N 0.679 120.729 119.950 0.167 0.000 2.293 245 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 245 F C 2.132 178.038 175.800 0.176 0.000 1.086 245 F CA 0.599 58.732 58.000 0.221 0.000 1.375 245 F CB -0.071 38.978 39.000 0.083 0.000 1.045 245 F HN 0.059 nan 8.300 nan 0.000 0.516 246 L N -0.319 121.037 121.223 0.220 0.000 2.017 246 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 246 L C 2.634 179.563 176.870 0.100 0.000 1.073 246 L CA 1.693 56.618 54.840 0.142 0.000 0.745 246 L CB -0.785 41.326 42.059 0.087 0.000 0.894 246 L HN 0.194 nan 8.230 nan 0.000 0.432 247 S N -1.046 114.673 115.700 0.032 0.000 2.474 247 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 247 S C 1.736 176.299 174.600 -0.061 0.000 0.997 247 S CA 0.712 58.880 58.200 -0.053 0.000 0.949 247 S CB -0.727 62.387 63.200 -0.143 0.000 0.766 247 S HN 0.251 nan 8.310 nan 0.000 0.517 248 F N 2.345 122.260 119.950 -0.058 0.000 2.546 248 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 248 F C 2.239 178.036 175.800 -0.005 0.000 1.120 248 F CA 0.524 58.490 58.000 -0.058 0.000 1.456 248 F CB -0.160 38.780 39.000 -0.099 0.000 1.088 248 F HN 0.189 nan 8.300 nan 0.000 0.572 249 S N -0.911 114.897 115.700 0.180 0.000 2.556 249 S HA 0.205 4.675 4.470 -0.000 0.000 0.216 249 S C 1.202 175.842 174.600 0.067 0.000 0.970 249 S CA 0.181 58.455 58.200 0.123 0.000 0.912 249 S CB -0.287 62.985 63.200 0.120 0.000 0.790 249 S HN 0.274 nan 8.310 nan 0.000 0.504 250 G N 2.450 111.271 108.800 0.035 0.000 2.562 250 G HA2 0.367 4.327 3.960 -0.000 0.000 0.275 250 G HA3 0.367 4.327 3.960 -0.000 0.000 0.275 250 G C -1.293 173.603 174.900 -0.007 0.000 1.196 250 G CA -1.073 44.028 45.100 0.002 0.000 0.908 250 G HN 0.079 nan 8.290 nan 0.000 0.524 251 P HA -0.077 nan 4.420 nan 0.000 0.214 251 P C 0.944 178.228 177.300 -0.027 0.000 1.162 251 P CA 1.034 64.126 63.100 -0.013 0.000 0.879 251 P CB 0.199 31.891 31.700 -0.013 0.000 0.786 252 D N 0.004 120.377 120.400 -0.045 0.000 2.172 252 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 252 D C 2.020 178.278 176.300 -0.071 0.000 0.999 252 D CA 0.953 54.918 54.000 -0.059 0.000 0.856 252 D CB -0.827 39.928 40.800 -0.076 0.000 0.934 252 D HN 0.004 nan 8.370 nan 0.000 0.453 253 V N 0.521 120.379 119.914 -0.093 0.000 2.594 253 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 253 V C 2.354 178.427 176.094 -0.036 0.000 1.069 253 V CA 1.768 64.004 62.300 -0.107 0.000 1.082 253 V CB -0.095 31.618 31.823 -0.184 0.000 0.680 253 V HN 0.026 nan 8.190 nan 0.000 0.469 254 Q N 0.318 120.109 119.800 -0.014 0.000 2.020 254 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 254 Q C 2.387 178.384 176.000 -0.005 0.000 0.982 254 Q CA 2.715 58.520 55.803 0.003 0.000 0.838 254 Q CB -0.630 28.113 28.738 0.008 0.000 0.899 254 Q HN 0.816 nan 8.270 nan 0.000 0.423 255 E N -0.428 119.763 120.200 -0.015 0.000 2.085 255 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 255 E C 2.055 178.643 176.600 -0.022 0.000 0.994 255 E CA 1.478 57.868 56.400 -0.017 0.000 0.801 255 E CB -1.635 28.052 29.700 -0.021 0.000 0.743 255 E HN 0.612 nan 8.360 nan 0.000 0.453 256 G N 0.293 109.072 108.800 -0.034 0.000 2.440 256 G HA2 0.007 3.967 3.960 -0.000 0.000 0.218 256 G HA3 0.007 3.967 3.960 -0.000 0.000 0.218 256 G C 2.011 176.895 174.900 -0.027 0.000 1.154 256 G CA 2.719 47.794 45.100 -0.042 0.000 0.767 256 G HN 1.183 nan 8.290 nan 0.000 0.552 257 L N 0.481 121.696 121.223 -0.014 0.000 2.093 257 L HA 0.518 4.858 4.340 -0.000 0.000 0.208 257 L C 3.215 180.087 176.870 0.003 0.000 1.085 257 L CA 2.326 57.168 54.840 0.003 0.000 0.755 257 L CB -1.650 40.424 42.059 0.024 0.000 0.904 257 L HN 0.510 nan 8.230 nan 0.000 0.435 258 A N -0.187 122.633 122.820 0.001 0.000 1.940 258 A HA 0.304 4.624 4.320 -0.000 0.000 0.219 258 A C 1.902 179.485 177.584 -0.002 0.000 1.176 258 A CA 1.503 53.541 52.037 0.001 0.000 0.631 258 A CB -0.856 18.144 19.000 -0.000 0.000 0.814 258 A HN 1.560 nan 8.150 nan 0.000 0.446 259 A N 0.000 122.816 122.820 -0.007 0.000 2.254 259 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 259 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 259 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486