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 1ixs_1_B DATA FIRST_RESID 4 DATA SEQUENCE LALRPKTLDE YIGQERLKQK LRVYLEAAKA RKEPLEHLLL FGPPGLGKTT DATA SEQUENCE LAHVIAHELG VNLRVTSGPA IEKPGDLAAI LANSLEEGDI LFIDEIHRLS DATA SEQUENCE RQAEEHLYPA MEDFVMDIVI GQGPAARTIR LELPRFTLIG ATTRPGLITA DATA SEQUENCE PLLSRFGIVE HLEYYTPEEL AQGVMRDARL LGVRITEEAA LEIGRRSRGT DATA SEQUENCE MRVAKRLFRR VRDFAQVAGE EVITRERALE ALAALGLDEL GLEKRDREIL DATA SEQUENCE EVLILRFGGG PVGLATLATA LSEDPGTLEE VHEPYLIRQG LLKRTPRGRV DATA SEQUENCE ATELAYRHLG YPPPV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.875 176.870 0.008 0.000 1.165 4 L CA 0.000 54.846 54.840 0.010 0.000 0.813 4 L CB 0.000 42.062 42.059 0.005 0.000 0.961 5 A N 0.384 123.208 122.820 0.007 0.000 2.699 5 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 5 A C -0.710 176.873 177.584 -0.001 0.000 1.142 5 A CA -0.014 52.024 52.037 0.002 0.000 1.008 5 A CB 0.652 19.650 19.000 -0.003 0.000 1.232 5 A HN 0.204 nan 8.150 nan 0.000 0.574 6 L N 1.538 122.764 121.223 0.006 0.000 2.322 6 L HA 0.820 5.160 4.340 -0.000 0.000 0.281 6 L C 0.037 176.914 176.870 0.012 0.000 1.014 6 L CA -0.359 54.485 54.840 0.006 0.000 0.815 6 L CB 1.315 43.378 42.059 0.008 0.000 1.247 6 L HN 0.508 nan 8.230 nan 0.000 0.421 7 R N 4.414 124.922 120.500 0.014 0.000 3.045 7 R HA 0.799 5.139 4.340 -0.000 0.000 0.245 7 R C -2.664 173.654 176.300 0.030 0.000 1.333 7 R CA -1.705 54.411 56.100 0.026 0.000 1.036 7 R CB 0.144 30.474 30.300 0.050 0.000 1.340 7 R HN 0.384 nan 8.270 nan 0.000 0.488 8 P HA 0.172 nan 4.420 nan 0.000 0.274 8 P C -1.060 176.267 177.300 0.044 0.000 1.237 8 P CA -0.372 62.757 63.100 0.048 0.000 0.793 8 P CB 1.472 33.230 31.700 0.097 0.000 0.977 9 K N -0.445 119.935 120.400 -0.033 0.000 2.410 9 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 9 K C 0.923 177.292 176.600 -0.385 0.000 1.268 9 K CA 0.342 56.537 56.287 -0.154 0.000 0.896 9 K CB -0.310 32.094 32.500 -0.160 0.000 1.401 9 K HN 0.590 nan 8.250 nan 0.000 0.479 10 T N 0.096 114.456 114.554 -0.323 0.000 2.910 10 T HA 0.120 4.470 4.350 -0.000 0.000 0.293 10 T C 1.100 175.760 174.700 -0.068 0.000 1.015 10 T CA -0.596 61.354 62.100 -0.250 0.000 1.094 10 T CB 1.136 69.916 68.868 -0.146 0.000 0.968 10 T HN 0.023 nan 8.240 nan 0.000 0.521 11 L N 1.549 122.752 121.223 -0.033 0.000 2.191 11 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 11 L C 1.699 178.618 176.870 0.083 0.000 1.103 11 L CA 1.833 56.687 54.840 0.023 0.000 0.769 11 L CB -1.075 40.985 42.059 0.002 0.000 0.908 11 L HN 0.740 nan 8.230 nan 0.000 0.438 12 D N -0.227 120.199 120.400 0.045 0.000 2.144 12 D HA -0.167 4.472 4.640 -0.000 0.000 0.200 12 D C 1.946 178.281 176.300 0.059 0.000 0.978 12 D CA 1.259 55.289 54.000 0.050 0.000 0.833 12 D CB -0.082 40.732 40.800 0.023 0.000 0.961 12 D HN 0.522 nan 8.370 nan 0.000 0.470 13 E N -0.734 119.494 120.200 0.046 0.000 2.409 13 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 13 E C 0.055 176.701 176.600 0.077 0.000 1.024 13 E CA -0.017 56.405 56.400 0.037 0.000 0.861 13 E CB 0.002 29.707 29.700 0.008 0.000 0.788 13 E HN 0.339 nan 8.360 nan 0.000 0.521 14 Y N 1.349 121.645 120.300 -0.006 0.000 2.359 14 Y HA 0.144 4.693 4.550 -0.001 0.000 0.334 14 Y C 0.127 176.046 175.900 0.032 0.000 1.058 14 Y CA -0.359 57.750 58.100 0.016 0.000 1.244 14 Y CB 0.356 38.835 38.460 0.032 0.000 1.187 14 Y HN -0.175 nan 8.280 nan 0.000 0.510 15 I N 6.641 126.991 120.570 -0.367 0.000 2.428 15 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 15 I C 1.011 177.081 176.117 -0.078 0.000 1.019 15 I CA 0.459 61.630 61.300 -0.216 0.000 1.351 15 I CB 0.348 38.180 38.000 -0.280 0.000 1.412 15 I HN 0.958 nan 8.210 nan 0.000 0.513 16 G N 4.722 113.576 108.800 0.091 0.000 2.569 16 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.259 16 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.259 16 G C 0.150 175.178 174.900 0.214 0.000 1.263 16 G CA -0.088 45.138 45.100 0.209 0.000 0.928 16 G HN 0.650 nan 8.290 nan 0.000 0.572 17 Q N -0.919 118.970 119.800 0.148 0.000 2.426 17 Q HA -0.222 4.118 4.340 -0.000 0.000 0.254 17 Q C 1.617 177.689 176.000 0.120 0.000 1.017 17 Q CA 1.929 57.805 55.803 0.122 0.000 1.083 17 Q CB -1.319 27.579 28.738 0.267 0.000 1.552 17 Q HN 0.827 nan 8.270 nan 0.000 0.532 18 E N 0.406 120.667 120.200 0.102 0.000 2.108 18 E HA -0.254 4.095 4.350 -0.000 0.000 0.203 18 E C 1.776 178.414 176.600 0.062 0.000 1.022 18 E CA 1.838 58.288 56.400 0.082 0.000 0.823 18 E CB -0.270 29.467 29.700 0.062 0.000 0.744 18 E HN 0.694 nan 8.360 nan 0.000 0.456 19 R N 0.543 121.071 120.500 0.047 0.000 2.096 19 R HA -0.185 4.154 4.340 -0.000 0.000 0.240 19 R C 2.457 178.783 176.300 0.044 0.000 1.139 19 R CA 1.696 57.819 56.100 0.037 0.000 0.952 19 R CB -0.427 29.888 30.300 0.024 0.000 0.854 19 R HN 0.201 nan 8.270 nan 0.000 0.436 20 L N 1.387 122.638 121.223 0.047 0.000 2.109 20 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 20 L C 1.880 178.776 176.870 0.042 0.000 1.086 20 L CA 1.757 56.621 54.840 0.039 0.000 0.760 20 L CB -0.313 41.764 42.059 0.030 0.000 0.910 20 L HN 0.115 nan 8.230 nan 0.000 0.437 21 K N -0.389 120.048 120.400 0.060 0.000 2.103 21 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 21 K C 1.990 178.619 176.600 0.050 0.000 1.048 21 K CA 1.823 58.143 56.287 0.055 0.000 0.930 21 K CB -0.198 32.357 32.500 0.093 0.000 0.716 21 K HN 0.617 nan 8.250 nan 0.000 0.444 22 Q N 1.457 121.288 119.800 0.051 0.000 2.046 22 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 22 Q C 1.948 177.981 176.000 0.056 0.000 0.975 22 Q CA 1.703 57.533 55.803 0.045 0.000 0.836 22 Q CB -0.285 28.476 28.738 0.038 0.000 0.896 22 Q HN 0.124 nan 8.270 nan 0.000 0.428 23 K N 0.263 120.707 120.400 0.074 0.000 2.057 23 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 23 K C 2.089 178.803 176.600 0.190 0.000 1.049 23 K CA 1.414 57.778 56.287 0.129 0.000 0.931 23 K CB -0.164 32.418 32.500 0.137 0.000 0.714 23 K HN 0.333 nan 8.250 nan 0.000 0.440 24 L N 0.206 121.498 121.223 0.116 0.000 2.046 24 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 24 L C 2.737 179.670 176.870 0.104 0.000 1.077 24 L CA 1.211 56.113 54.840 0.103 0.000 0.747 24 L CB -0.377 41.694 42.059 0.020 0.000 0.896 24 L HN 0.221 nan 8.230 nan 0.000 0.432 25 R N -0.330 120.210 120.500 0.067 0.000 2.127 25 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 25 R C 2.057 178.385 176.300 0.045 0.000 1.134 25 R CA 1.318 57.448 56.100 0.049 0.000 0.975 25 R CB -0.154 30.168 30.300 0.036 0.000 0.865 25 R HN 0.141 nan 8.270 nan 0.000 0.447 26 V N -0.554 119.386 119.914 0.044 0.000 2.231 26 V HA -0.226 3.893 4.120 -0.000 0.000 0.240 26 V C 1.702 177.784 176.094 -0.019 0.000 1.039 26 V CA 1.793 64.081 62.300 -0.020 0.000 0.998 26 V CB -0.750 31.020 31.823 -0.088 0.000 0.639 26 V HN 0.307 nan 8.190 nan 0.000 0.451 27 Y N -0.554 119.743 120.300 -0.005 0.000 2.181 27 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 27 Y C 2.166 178.063 175.900 -0.004 0.000 1.179 27 Y CA 1.784 59.880 58.100 -0.007 0.000 1.179 27 Y CB -0.357 38.098 38.460 -0.009 0.000 0.973 27 Y HN 0.175 nan 8.280 nan 0.000 0.519 28 L N 0.320 121.638 121.223 0.158 0.000 1.913 28 L HA -0.205 4.135 4.340 -0.000 0.000 0.217 28 L C 2.150 179.055 176.870 0.059 0.000 1.086 28 L CA 1.869 56.765 54.840 0.093 0.000 0.772 28 L CB -0.974 41.128 42.059 0.071 0.000 0.887 28 L HN 0.001 nan 8.230 nan 0.000 0.432 29 E N -0.276 119.948 120.200 0.039 0.000 2.352 29 E HA -0.246 4.104 4.350 -0.000 0.000 0.203 29 E C 1.883 178.490 176.600 0.012 0.000 1.024 29 E CA 1.221 57.634 56.400 0.023 0.000 0.842 29 E CB -0.482 29.227 29.700 0.014 0.000 0.753 29 E HN 0.602 nan 8.360 nan 0.000 0.508 30 A N 0.597 123.421 122.820 0.007 0.000 1.821 30 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 30 A C 2.348 179.937 177.584 0.008 0.000 1.214 30 A CA 1.705 53.737 52.037 -0.007 0.000 0.608 30 A CB -1.092 17.888 19.000 -0.032 0.000 0.862 30 A HN 0.303 nan 8.150 nan 0.000 0.448 31 A N -0.530 122.307 122.820 0.027 0.000 2.070 31 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 31 A C 2.023 179.618 177.584 0.018 0.000 1.159 31 A CA 1.919 53.971 52.037 0.024 0.000 0.656 31 A CB -0.483 18.540 19.000 0.039 0.000 0.800 31 A HN 0.570 nan 8.150 nan 0.000 0.453 32 K N -0.775 119.640 120.400 0.024 0.000 2.504 32 K HA 0.129 4.448 4.320 -0.000 0.000 0.195 32 K C 1.402 178.010 176.600 0.012 0.000 1.036 32 K CA 0.858 57.158 56.287 0.022 0.000 0.984 32 K CB -0.149 32.368 32.500 0.029 0.000 0.788 32 K HN 0.417 nan 8.250 nan 0.000 0.488 33 A N 0.219 123.043 122.820 0.007 0.000 1.975 33 A HA 0.114 4.434 4.320 -0.000 0.000 0.197 33 A C 1.628 179.209 177.584 -0.004 0.000 1.537 33 A CA -0.269 51.769 52.037 0.001 0.000 0.972 33 A CB -0.175 18.824 19.000 -0.001 0.000 1.019 33 A HN 0.193 nan 8.150 nan 0.000 0.488 34 R N 0.281 120.778 120.500 -0.005 0.000 0.912 34 R HA 0.005 4.344 4.340 -0.000 0.000 0.066 34 R C 1.492 177.785 176.300 -0.012 0.000 0.470 34 R CA 0.838 56.933 56.100 -0.009 0.000 2.088 34 R CB -0.181 30.113 30.300 -0.008 0.000 0.483 34 R HN 0.142 nan 8.270 nan 0.000 0.789 35 K N -0.260 120.131 120.400 -0.016 0.000 2.011 35 K HA -0.036 4.284 4.320 -0.000 0.000 0.216 35 K C 1.409 177.994 176.600 -0.025 0.000 1.026 35 K CA 1.232 57.503 56.287 -0.026 0.000 0.987 35 K CB -0.119 32.357 32.500 -0.040 0.000 0.907 35 K HN 0.406 nan 8.250 nan 0.000 0.448 36 E N -1.324 118.857 120.200 -0.032 0.000 2.209 36 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 36 E C -2.413 174.176 176.600 -0.017 0.000 0.979 36 E CA -0.021 56.366 56.400 -0.023 0.000 1.419 36 E CB 0.631 30.312 29.700 -0.031 0.000 3.128 36 E HN 0.310 nan 8.360 nan 0.000 0.975 37 P HA 0.353 nan 4.420 nan 0.000 0.301 37 P C -0.206 177.095 177.300 0.002 0.000 1.337 37 P CA -0.484 62.605 63.100 -0.018 0.000 0.889 37 P CB 1.716 33.373 31.700 -0.072 0.000 1.050 38 L N 2.451 123.692 121.223 0.029 0.000 2.417 38 L HA 0.211 4.551 4.340 -0.000 0.000 0.268 38 L C 0.740 177.602 176.870 -0.013 0.000 1.158 38 L CA -0.484 54.376 54.840 0.034 0.000 0.819 38 L CB 0.620 42.714 42.059 0.057 0.000 1.112 38 L HN 0.441 nan 8.230 nan 0.000 0.458 39 E N 2.627 122.804 120.200 -0.039 0.000 2.418 39 E HA 0.024 4.373 4.350 -0.000 0.000 0.261 39 E C -0.707 175.839 176.600 -0.091 0.000 1.070 39 E CA -0.437 55.873 56.400 -0.151 0.000 0.931 39 E CB 0.299 29.933 29.700 -0.110 0.000 0.954 39 E HN 0.453 nan 8.360 nan 0.000 0.439 40 H N 1.547 120.596 119.070 -0.035 0.000 3.004 40 H HA 0.048 4.604 4.556 -0.001 0.000 0.316 40 H C -0.120 175.356 175.328 0.248 0.000 1.014 40 H CA 0.226 56.303 56.048 0.049 0.000 1.454 40 H CB -0.081 29.569 29.762 -0.187 0.000 1.472 40 H HN 0.291 nan 8.280 nan 0.000 0.571 41 L N 5.164 126.580 121.223 0.321 0.000 2.322 41 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 41 L C -0.994 175.715 176.870 -0.269 0.000 1.014 41 L CA -1.131 53.722 54.840 0.022 0.000 0.815 41 L CB 1.174 43.201 42.059 -0.054 0.000 1.247 41 L HN 0.360 nan 8.230 nan 0.000 0.421 42 L N 6.004 126.787 121.223 -0.734 0.000 2.305 42 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 42 L C -1.372 175.012 176.870 -0.809 0.000 1.013 42 L CA -0.095 54.055 54.840 -1.151 0.000 0.819 42 L CB 1.529 42.538 42.059 -1.749 0.000 1.227 42 L HN 0.521 nan 8.230 nan 0.000 0.417 43 L N 6.018 126.900 121.223 -0.567 0.000 2.287 43 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 43 L C -0.477 176.232 176.870 -0.269 0.000 1.022 43 L CA -0.217 54.381 54.840 -0.404 0.000 0.814 43 L CB 1.106 43.066 42.059 -0.165 0.000 1.217 43 L HN 0.533 nan 8.230 nan 0.000 0.420 44 F N 0.942 120.685 119.950 -0.345 0.000 2.411 44 F HA 0.826 5.352 4.527 -0.001 0.000 0.324 44 F C 0.939 176.622 175.800 -0.195 0.000 1.086 44 F CA -0.622 57.183 58.000 -0.326 0.000 1.028 44 F CB 2.117 40.759 39.000 -0.596 0.000 1.284 44 F HN 0.535 nan 8.300 nan 0.000 0.501 45 G N 1.326 110.185 108.800 0.099 0.000 2.317 45 G HA2 0.119 4.079 3.960 -0.000 0.000 0.445 45 G HA3 0.119 4.079 3.960 -0.000 0.000 0.445 45 G C -3.391 171.495 174.900 -0.024 0.000 1.486 45 G CA -1.281 43.827 45.100 0.014 0.000 0.991 45 G HN 0.329 nan 8.290 nan 0.000 0.660 46 P HA 0.403 nan 4.420 nan 0.000 0.274 46 P C -2.565 174.750 177.300 0.025 0.000 1.246 46 P CA -1.070 61.999 63.100 -0.051 0.000 0.795 46 P CB 0.192 31.796 31.700 -0.160 0.000 1.006 47 P HA 0.081 nan 4.420 nan 0.000 0.270 47 P C 0.969 178.341 177.300 0.120 0.000 1.223 47 P CA 0.829 63.987 63.100 0.098 0.000 0.785 47 P CB -0.193 31.564 31.700 0.095 0.000 0.923 48 G N 0.490 109.360 108.800 0.115 0.000 2.166 48 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.260 48 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.260 48 G C 0.622 175.628 174.900 0.177 0.000 0.986 48 G CA 0.254 45.428 45.100 0.124 0.000 0.683 48 G HN 0.502 nan 8.290 nan 0.000 0.527 49 L N 0.024 121.358 121.223 0.186 0.000 2.591 49 L HA 0.349 4.689 4.340 -0.000 0.000 0.228 49 L C 1.972 179.042 176.870 0.333 0.000 1.133 49 L CA 0.742 55.747 54.840 0.275 0.000 0.880 49 L CB -0.262 41.854 42.059 0.094 0.000 1.033 49 L HN 1.012 nan 8.230 nan 0.000 0.450 50 G N 0.682 109.617 108.800 0.225 0.000 2.204 50 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 50 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 50 G C 0.752 175.790 174.900 0.229 0.000 1.062 50 G CA 0.343 45.575 45.100 0.220 0.000 0.798 50 G HN 0.331 nan 8.290 nan 0.000 0.496 51 K N -0.670 119.828 120.400 0.163 0.000 1.984 51 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 51 K C 2.628 179.232 176.600 0.007 0.000 1.046 51 K CA 1.809 58.187 56.287 0.153 0.000 0.934 51 K CB -0.382 32.261 32.500 0.239 0.000 0.717 51 K HN 0.260 nan 8.250 nan 0.000 0.438 52 T N 0.989 115.419 114.554 -0.206 0.000 2.760 52 T HA -0.167 4.182 4.350 -0.000 0.000 0.269 52 T C 1.834 176.256 174.700 -0.463 0.000 1.047 52 T CA 1.853 63.519 62.100 -0.723 0.000 1.139 52 T CB -0.383 68.070 68.868 -0.693 0.000 0.855 52 T HN 0.311 nan 8.240 nan 0.000 0.471 53 T N 1.743 116.227 114.554 -0.117 0.000 2.821 53 T HA 0.015 4.364 4.350 -0.000 0.000 0.267 53 T C 1.808 176.517 174.700 0.014 0.000 1.046 53 T CA 0.595 62.725 62.100 0.050 0.000 1.139 53 T CB -0.365 68.647 68.868 0.240 0.000 0.871 53 T HN 0.139 nan 8.240 nan 0.000 0.454 54 L N 1.343 122.537 121.223 -0.049 0.000 2.191 54 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 54 L C 2.496 179.276 176.870 -0.151 0.000 1.103 54 L CA 1.447 56.120 54.840 -0.277 0.000 0.769 54 L CB -0.868 41.015 42.059 -0.293 0.000 0.908 54 L HN 0.218 nan 8.230 nan 0.000 0.438 55 A N -1.412 121.310 122.820 -0.163 0.000 1.877 55 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 55 A C 2.174 179.701 177.584 -0.095 0.000 1.186 55 A CA 1.746 53.697 52.037 -0.142 0.000 0.620 55 A CB -0.831 17.939 19.000 -0.382 0.000 0.822 55 A HN 0.602 nan 8.150 nan 0.000 0.443 56 H N -0.628 118.419 119.070 -0.039 0.000 2.357 56 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 56 H C 2.368 177.726 175.328 0.050 0.000 1.082 56 H CA 1.541 57.596 56.048 0.012 0.000 1.342 56 H CB -0.791 28.978 29.762 0.012 0.000 1.389 56 H HN 0.260 nan 8.280 nan 0.000 0.511 57 V N 1.628 121.620 119.914 0.131 0.000 2.233 57 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 57 V C 2.748 178.889 176.094 0.079 0.000 1.050 57 V CA 1.856 64.199 62.300 0.072 0.000 1.010 57 V CB -0.672 31.125 31.823 -0.043 0.000 0.637 57 V HN 0.280 nan 8.190 nan 0.000 0.444 58 I N 0.504 121.088 120.570 0.024 0.000 2.151 58 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 58 I C 2.714 178.889 176.117 0.097 0.000 1.080 58 I CA 1.712 63.039 61.300 0.044 0.000 1.339 58 I CB -0.802 37.213 38.000 0.025 0.000 1.039 58 I HN 0.340 nan 8.210 nan 0.000 0.409 59 A N 0.159 123.049 122.820 0.116 0.000 1.917 59 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 59 A C 2.346 180.009 177.584 0.131 0.000 1.182 59 A CA 2.086 54.198 52.037 0.126 0.000 0.633 59 A CB -1.052 18.038 19.000 0.150 0.000 0.819 59 A HN 0.524 nan 8.150 nan 0.000 0.448 60 H N -0.123 118.982 119.070 0.058 0.000 2.293 60 H HA -0.091 4.465 4.556 -0.001 0.000 0.300 60 H C 1.912 177.262 175.328 0.035 0.000 1.082 60 H CA 1.819 57.893 56.048 0.044 0.000 1.308 60 H CB -0.164 29.624 29.762 0.044 0.000 1.375 60 H HN 0.421 nan 8.280 nan 0.000 0.495 61 E N 0.645 121.004 120.200 0.266 0.000 2.233 61 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 61 E C 2.483 179.149 176.600 0.110 0.000 1.004 61 E CA 0.837 57.340 56.400 0.171 0.000 0.819 61 E CB -0.166 29.592 29.700 0.097 0.000 0.738 61 E HN 0.546 nan 8.360 nan 0.000 0.478 62 L N -1.285 119.990 121.223 0.086 0.000 2.513 62 L HA 0.180 4.519 4.340 -0.000 0.000 0.222 62 L C 1.281 178.167 176.870 0.026 0.000 1.096 62 L CA 0.414 55.286 54.840 0.054 0.000 0.857 62 L CB 0.044 42.136 42.059 0.056 0.000 1.026 62 L HN 0.161 nan 8.230 nan 0.000 0.469 63 G N 1.574 110.375 108.800 0.002 0.000 2.204 63 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 63 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 63 G C -0.041 174.845 174.900 -0.023 0.000 1.062 63 G CA 0.217 45.289 45.100 -0.047 0.000 0.798 63 G HN 0.266 nan 8.290 nan 0.000 0.496 64 V N -3.734 116.182 119.914 0.003 0.000 3.126 64 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 64 V C 0.223 176.338 176.094 0.034 0.000 1.138 64 V CA -1.631 60.684 62.300 0.025 0.000 1.034 64 V CB 1.894 33.749 31.823 0.052 0.000 1.075 64 V HN 0.196 nan 8.190 nan 0.000 0.442 65 N N 0.665 119.393 118.700 0.046 0.000 2.447 65 N HA 0.654 5.394 4.740 -0.000 0.000 0.271 65 N C -1.235 174.333 175.510 0.096 0.000 1.226 65 N CA -0.337 52.747 53.050 0.056 0.000 0.980 65 N CB 1.948 40.458 38.487 0.039 0.000 1.206 65 N HN 0.715 nan 8.380 nan 0.000 0.558 66 L N 0.813 122.104 121.223 0.114 0.000 2.406 66 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 66 L C -0.776 176.173 176.870 0.132 0.000 0.980 66 L CA -0.482 54.448 54.840 0.149 0.000 0.831 66 L CB 1.278 43.474 42.059 0.228 0.000 1.253 66 L HN 0.370 nan 8.230 nan 0.000 0.406 67 R N 2.525 123.096 120.500 0.118 0.000 2.428 67 R HA 0.852 5.192 4.340 -0.000 0.000 0.294 67 R C -1.367 175.011 176.300 0.131 0.000 1.000 67 R CA -0.372 55.786 56.100 0.097 0.000 0.960 67 R CB 1.824 32.160 30.300 0.059 0.000 1.076 67 R HN 0.494 nan 8.270 nan 0.000 0.475 68 V N 1.905 121.891 119.914 0.120 0.000 2.709 68 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 68 V C -0.357 175.821 176.094 0.141 0.000 1.062 68 V CA -0.513 61.886 62.300 0.164 0.000 0.901 68 V CB 2.112 33.996 31.823 0.103 0.000 1.003 68 V HN 0.863 nan 8.190 nan 0.000 0.425 69 T N 2.117 116.777 114.554 0.177 0.000 2.769 69 T HA 0.629 4.979 4.350 -0.000 0.000 0.306 69 T C -0.833 173.929 174.700 0.103 0.000 1.400 69 T CA 0.177 62.340 62.100 0.105 0.000 1.007 69 T CB 2.018 70.918 68.868 0.054 0.000 1.392 69 T HN 1.062 nan 8.240 nan 0.000 0.500 70 S N 0.170 115.903 115.700 0.056 0.000 2.689 70 S HA 0.700 5.170 4.470 -0.000 0.000 0.306 70 S C 1.466 176.058 174.600 -0.014 0.000 1.104 70 S CA 0.130 58.347 58.200 0.028 0.000 0.973 70 S CB 1.162 64.380 63.200 0.029 0.000 1.121 70 S HN 1.115 nan 8.310 nan 0.000 0.523 71 G N 1.211 109.981 108.800 -0.050 0.000 2.434 71 G HA2 0.004 3.964 3.960 -0.000 0.000 0.214 71 G HA3 0.004 3.964 3.960 -0.000 0.000 0.214 71 G C -1.092 173.774 174.900 -0.057 0.000 1.202 71 G CA 0.721 45.779 45.100 -0.071 0.000 0.788 71 G HN 0.646 nan 8.290 nan 0.000 0.539 72 P HA -0.184 nan 4.420 nan 0.000 0.218 72 P C 2.234 179.520 177.300 -0.022 0.000 1.154 72 P CA 2.270 65.346 63.100 -0.040 0.000 0.872 72 P CB -0.171 31.510 31.700 -0.032 0.000 0.790 73 A N -0.161 122.651 122.820 -0.013 0.000 1.892 73 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 73 A C 1.295 178.873 177.584 -0.010 0.000 1.188 73 A CA 1.155 53.188 52.037 -0.006 0.000 0.631 73 A CB -1.522 17.480 19.000 0.004 0.000 0.822 73 A HN 0.079 nan 8.150 nan 0.000 0.447 74 I N 1.705 122.266 120.570 -0.015 0.000 2.755 74 I HA -0.046 4.123 4.170 -0.000 0.000 0.303 74 I C 0.631 176.738 176.117 -0.016 0.000 1.168 74 I CA 0.598 61.888 61.300 -0.017 0.000 1.588 74 I CB -1.142 36.846 38.000 -0.021 0.000 1.509 74 I HN 0.502 nan 8.210 nan 0.000 0.734 75 E N 5.394 125.586 120.200 -0.012 0.000 2.435 75 E HA -0.028 4.321 4.350 -0.000 0.000 0.195 75 E C 0.167 176.762 176.600 -0.008 0.000 1.029 75 E CA 0.461 56.854 56.400 -0.011 0.000 0.865 75 E CB 0.333 30.028 29.700 -0.008 0.000 0.833 75 E HN 0.635 nan 8.360 nan 0.000 0.510 76 K N -1.596 118.800 120.400 -0.005 0.000 2.578 76 K HA 0.249 4.568 4.320 -0.000 0.000 0.269 76 K C -2.908 173.699 176.600 0.012 0.000 0.941 76 K CA -1.705 54.584 56.287 0.004 0.000 0.847 76 K CB 1.744 34.245 32.500 0.002 0.000 1.397 76 K HN -0.365 nan 8.250 nan 0.000 0.422 77 P HA -0.303 nan 4.420 nan 0.000 0.220 77 P C 1.345 178.635 177.300 -0.017 0.000 1.155 77 P CA 2.533 65.680 63.100 0.078 0.000 0.880 77 P CB 0.002 31.847 31.700 0.241 0.000 0.790 78 G N -0.218 108.566 108.800 -0.025 0.000 2.491 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 78 G C 1.147 176.021 174.900 -0.043 0.000 1.180 78 G CA 1.475 46.547 45.100 -0.046 0.000 0.774 78 G HN 0.199 nan 8.290 nan 0.000 0.562 79 D N -0.177 120.206 120.400 -0.028 0.000 2.191 79 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 79 D C 2.215 178.492 176.300 -0.038 0.000 1.003 79 D CA 0.904 54.887 54.000 -0.027 0.000 0.867 79 D CB -0.229 40.560 40.800 -0.018 0.000 0.926 79 D HN 0.278 nan 8.370 nan 0.000 0.450 80 L N 0.155 121.352 121.223 -0.043 0.000 2.095 80 L HA 0.165 4.505 4.340 -0.000 0.000 0.204 80 L C 2.038 178.857 176.870 -0.086 0.000 1.080 80 L CA 1.467 56.272 54.840 -0.059 0.000 0.759 80 L CB -0.901 41.131 42.059 -0.045 0.000 0.914 80 L HN 0.002 nan 8.230 nan 0.000 0.439 81 A N -0.176 122.588 122.820 -0.093 0.000 1.908 81 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 81 A C 2.457 179.988 177.584 -0.090 0.000 1.181 81 A CA 1.998 53.968 52.037 -0.110 0.000 0.627 81 A CB -1.212 17.710 19.000 -0.130 0.000 0.818 81 A HN 0.569 nan 8.150 nan 0.000 0.445 82 A N 0.080 122.857 122.820 -0.072 0.000 1.883 82 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 82 A C 2.130 179.675 177.584 -0.065 0.000 1.186 82 A CA 1.665 53.667 52.037 -0.058 0.000 0.624 82 A CB -0.647 18.326 19.000 -0.044 0.000 0.822 82 A HN 0.543 nan 8.150 nan 0.000 0.444 83 I N -0.613 119.912 120.570 -0.074 0.000 2.202 83 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 83 I C 2.252 178.288 176.117 -0.135 0.000 1.091 83 I CA 1.084 62.333 61.300 -0.086 0.000 1.368 83 I CB -0.434 37.517 38.000 -0.082 0.000 1.058 83 I HN 0.241 nan 8.210 nan 0.000 0.410 84 L N 0.548 121.666 121.223 -0.175 0.000 2.201 84 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 84 L C 2.638 179.408 176.870 -0.166 0.000 1.105 84 L CA 0.995 55.680 54.840 -0.260 0.000 0.775 84 L CB -0.515 41.381 42.059 -0.272 0.000 0.913 84 L HN 0.240 nan 8.230 nan 0.000 0.440 85 A N -0.413 122.345 122.820 -0.104 0.000 1.956 85 A HA -0.000 4.319 4.320 -0.000 0.000 0.212 85 A C 1.940 179.495 177.584 -0.048 0.000 1.188 85 A CA 0.721 52.720 52.037 -0.063 0.000 0.675 85 A CB -0.033 18.935 19.000 -0.052 0.000 0.845 85 A HN 0.353 nan 8.150 nan 0.000 0.455 86 N N -0.572 118.097 118.700 -0.051 0.000 2.571 86 N HA 0.010 4.749 4.740 -0.000 0.000 0.195 86 N C 1.721 177.211 175.510 -0.034 0.000 1.040 86 N CA 1.162 54.191 53.050 -0.035 0.000 0.890 86 N CB -0.347 38.123 38.487 -0.029 0.000 1.233 86 N HN 0.264 nan 8.380 nan 0.000 0.435 87 S N 1.229 116.903 115.700 -0.043 0.000 2.400 87 S HA -0.002 4.468 4.470 -0.000 0.000 0.232 87 S C 1.011 175.594 174.600 -0.029 0.000 1.025 87 S CA 0.803 58.983 58.200 -0.033 0.000 0.993 87 S CB -0.103 63.074 63.200 -0.038 0.000 0.808 87 S HN 0.187 nan 8.310 nan 0.000 0.478 88 L N 0.944 122.138 121.223 -0.049 0.000 2.344 88 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 88 L C 0.006 176.876 176.870 -0.001 0.000 1.035 88 L CA -0.484 54.340 54.840 -0.027 0.000 0.807 88 L CB 1.351 43.367 42.059 -0.073 0.000 1.237 88 L HN 0.094 nan 8.230 nan 0.000 0.442 89 E N 1.252 121.466 120.200 0.024 0.000 2.266 89 E HA 0.147 4.497 4.350 -0.000 0.000 0.268 89 E C -0.867 175.758 176.600 0.042 0.000 0.879 89 E CA -0.827 55.589 56.400 0.025 0.000 0.762 89 E CB 1.444 31.154 29.700 0.017 0.000 1.199 89 E HN 0.400 nan 8.360 nan 0.000 0.422 90 E N 2.027 122.245 120.200 0.029 0.000 3.490 90 E HA -0.173 4.177 4.350 -0.000 0.000 0.232 90 E C 0.537 177.151 176.600 0.023 0.000 0.943 90 E CA 1.841 58.252 56.400 0.018 0.000 0.933 90 E CB 0.128 29.823 29.700 -0.008 0.000 0.890 90 E HN 0.896 nan 8.360 nan 0.000 0.576 91 G N 4.132 112.960 108.800 0.047 0.000 2.391 91 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.204 91 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.204 91 G C 0.227 175.189 174.900 0.104 0.000 1.012 91 G CA -0.072 45.059 45.100 0.052 0.000 0.651 91 G HN 0.531 nan 8.290 nan 0.000 0.494 92 D N 0.868 121.338 120.400 0.117 0.000 2.370 92 D HA 0.324 4.963 4.640 -0.000 0.000 0.235 92 D C 0.765 177.191 176.300 0.210 0.000 1.228 92 D CA 0.739 54.821 54.000 0.136 0.000 0.884 92 D CB 0.671 41.533 40.800 0.104 0.000 1.201 92 D HN 0.434 nan 8.370 nan 0.000 0.456 93 I N 1.127 121.813 120.570 0.192 0.000 2.465 93 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 93 I C -0.391 175.860 176.117 0.223 0.000 1.014 93 I CA -1.016 60.428 61.300 0.241 0.000 1.093 93 I CB 1.785 39.907 38.000 0.204 0.000 1.267 93 I HN 0.061 nan 8.210 nan 0.000 0.431 94 L N 7.142 128.521 121.223 0.260 0.000 2.272 94 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 94 L C -1.228 175.781 176.870 0.232 0.000 1.032 94 L CA -0.052 54.900 54.840 0.186 0.000 0.810 94 L CB 1.024 43.131 42.059 0.080 0.000 1.205 94 L HN 0.454 nan 8.230 nan 0.000 0.422 95 F N 6.420 126.407 119.950 0.063 0.000 2.436 95 F HA 0.692 5.219 4.527 -0.000 0.000 0.340 95 F C -0.859 174.963 175.800 0.037 0.000 1.113 95 F CA -0.798 57.229 58.000 0.045 0.000 1.022 95 F CB 0.996 39.993 39.000 -0.004 0.000 1.128 95 F HN 0.362 nan 8.300 nan 0.000 0.466 96 I N 5.694 125.973 120.570 -0.484 0.000 2.410 96 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 96 I C -0.797 175.036 176.117 -0.473 0.000 1.009 96 I CA -0.790 60.340 61.300 -0.284 0.000 1.111 96 I CB 1.390 39.310 38.000 -0.132 0.000 1.262 96 I HN 0.526 nan 8.210 nan 0.000 0.443 97 D N 4.746 125.063 120.400 -0.137 0.000 2.329 97 D HA 0.135 4.775 4.640 -0.000 0.000 0.246 97 D C 0.473 176.751 176.300 -0.037 0.000 1.111 97 D CA 0.311 54.308 54.000 -0.006 0.000 0.941 97 D CB 0.868 41.814 40.800 0.243 0.000 1.169 97 D HN 0.564 nan 8.370 nan 0.000 0.441 98 E N 0.531 120.727 120.200 -0.006 0.000 2.604 98 E HA -0.278 4.072 4.350 -0.000 0.000 0.255 98 E C 1.238 177.718 176.600 -0.200 0.000 1.164 98 E CA 0.137 56.487 56.400 -0.084 0.000 0.737 98 E CB -1.240 28.384 29.700 -0.128 0.000 1.317 98 E HN 0.512 nan 8.360 nan 0.000 0.417 99 I N 0.551 121.072 120.570 -0.081 0.000 2.730 99 I HA -0.300 3.870 4.170 -0.000 0.000 0.266 99 I C 1.978 178.089 176.117 -0.009 0.000 1.228 99 I CA 2.147 63.417 61.300 -0.050 0.000 1.445 99 I CB -0.076 37.916 38.000 -0.014 0.000 1.102 99 I HN 0.377 nan 8.210 nan 0.000 0.464 100 H N -0.858 118.220 119.070 0.014 0.000 2.547 100 H HA 0.152 4.708 4.556 -0.001 0.000 0.266 100 H C 1.361 176.698 175.328 0.015 0.000 0.988 100 H CA 0.063 56.124 56.048 0.022 0.000 1.147 100 H CB -0.257 29.510 29.762 0.009 0.000 1.365 100 H HN 0.246 nan 8.280 nan 0.000 0.589 101 R N 0.574 120.857 120.500 -0.360 0.000 2.696 101 R HA 0.222 4.561 4.340 -0.000 0.000 0.355 101 R C -0.828 175.407 176.300 -0.108 0.000 1.138 101 R CA -0.559 55.407 56.100 -0.224 0.000 1.059 101 R CB 0.384 30.498 30.300 -0.310 0.000 1.380 101 R HN 0.141 nan 8.270 nan 0.000 0.578 102 L N 1.198 122.382 121.223 -0.065 0.000 2.380 102 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 102 L C 0.560 177.410 176.870 -0.033 0.000 1.138 102 L CA 0.360 55.175 54.840 -0.041 0.000 0.832 102 L CB 1.533 43.579 42.059 -0.022 0.000 1.124 102 L HN 0.026 nan 8.230 nan 0.000 0.454 103 S N 4.005 119.684 115.700 -0.035 0.000 2.552 103 S HA 0.031 4.500 4.470 -0.000 0.000 0.289 103 S C 1.604 176.174 174.600 -0.050 0.000 1.304 103 S CA 0.104 58.283 58.200 -0.035 0.000 1.063 103 S CB 0.225 63.407 63.200 -0.030 0.000 0.848 103 S HN 0.748 nan 8.310 nan 0.000 0.499 104 R N 3.099 123.572 120.500 -0.045 0.000 2.162 104 R HA -0.274 4.065 4.340 -0.000 0.000 0.245 104 R C 2.035 178.262 176.300 -0.123 0.000 1.129 104 R CA 2.831 58.894 56.100 -0.062 0.000 0.940 104 R CB -0.610 29.663 30.300 -0.045 0.000 0.875 104 R HN 0.808 nan 8.270 nan 0.000 0.437 105 Q N -0.045 119.679 119.800 -0.126 0.000 2.014 105 Q HA -0.171 4.168 4.340 -0.000 0.000 0.207 105 Q C 2.176 178.039 176.000 -0.229 0.000 0.993 105 Q CA 2.314 57.994 55.803 -0.205 0.000 0.850 105 Q CB -0.545 28.111 28.738 -0.136 0.000 0.916 105 Q HN 0.534 nan 8.270 nan 0.000 0.417 106 A N 0.961 123.721 122.820 -0.100 0.000 1.896 106 A HA -0.381 3.939 4.320 -0.000 0.000 0.220 106 A C 2.108 179.618 177.584 -0.124 0.000 1.206 106 A CA 2.131 54.139 52.037 -0.048 0.000 0.647 106 A CB -0.918 18.063 19.000 -0.032 0.000 0.828 106 A HN 0.550 nan 8.150 nan 0.000 0.455 107 E N -0.274 119.825 120.200 -0.168 0.000 2.077 107 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 107 E C 1.903 178.112 176.600 -0.651 0.000 0.989 107 E CA 1.337 57.583 56.400 -0.256 0.000 0.800 107 E CB -0.213 29.412 29.700 -0.125 0.000 0.746 107 E HN 0.758 nan 8.360 nan 0.000 0.452 108 E N -0.559 119.276 120.200 -0.608 0.000 2.160 108 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 108 E C 1.895 178.145 176.600 -0.584 0.000 0.991 108 E CA 1.239 57.182 56.400 -0.762 0.000 0.810 108 E CB -0.216 29.210 29.700 -0.457 0.000 0.742 108 E HN 0.574 nan 8.360 nan 0.000 0.466 109 H N -0.402 118.476 119.070 -0.319 0.000 2.502 109 H HA -0.018 4.537 4.556 -0.000 0.000 0.283 109 H C 1.958 177.178 175.328 -0.180 0.000 1.015 109 H CA 0.089 56.021 56.048 -0.194 0.000 1.298 109 H CB 0.326 30.012 29.762 -0.127 0.000 1.411 109 H HN 0.025 nan 8.280 nan 0.000 0.556 110 L N 0.130 121.275 121.223 -0.130 0.000 2.109 110 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 110 L C 1.387 178.255 176.870 -0.005 0.000 1.086 110 L CA 1.304 56.101 54.840 -0.071 0.000 0.760 110 L CB -0.563 41.450 42.059 -0.076 0.000 0.910 110 L HN 0.184 nan 8.230 nan 0.000 0.437 111 Y N 0.357 120.620 120.300 -0.062 0.000 2.040 111 Y HA -0.188 4.362 4.550 -0.001 0.000 0.275 111 Y C -0.047 175.794 175.900 -0.098 0.000 1.171 111 Y CA 1.320 59.362 58.100 -0.097 0.000 1.123 111 Y CB -2.752 35.666 38.460 -0.069 0.000 0.963 111 Y HN 0.265 nan 8.280 nan 0.000 0.493 112 P HA -0.153 nan 4.420 nan 0.000 0.216 112 P C 1.583 178.874 177.300 -0.016 0.000 1.150 112 P CA 2.392 65.515 63.100 0.038 0.000 0.837 112 P CB -0.180 31.553 31.700 0.055 0.000 0.786 113 A N -0.875 121.951 122.820 0.010 0.000 1.883 113 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 113 A C 2.172 179.682 177.584 -0.123 0.000 1.186 113 A CA 2.174 54.245 52.037 0.056 0.000 0.624 113 A CB -1.483 17.597 19.000 0.132 0.000 0.822 113 A HN 0.121 nan 8.150 nan 0.000 0.444 114 M N -0.940 118.524 119.600 -0.227 0.000 2.132 114 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 114 M C 2.057 178.072 176.300 -0.476 0.000 1.065 114 M CA 1.551 56.575 55.300 -0.459 0.000 1.122 114 M CB -0.398 31.924 32.600 -0.462 0.000 1.365 114 M HN 0.484 nan 8.290 nan 0.000 0.411 115 E N 0.601 120.618 120.200 -0.304 0.000 1.998 115 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 115 E C 0.743 177.183 176.600 -0.266 0.000 0.994 115 E CA 1.191 57.450 56.400 -0.236 0.000 0.835 115 E CB -0.053 29.583 29.700 -0.106 0.000 0.786 115 E HN 0.496 nan 8.360 nan 0.000 0.467 116 D N -0.408 119.902 120.400 -0.150 0.000 2.388 116 D HA 0.076 4.716 4.640 -0.000 0.000 0.221 116 D C -0.426 175.964 176.300 0.151 0.000 1.133 116 D CA -0.126 53.887 54.000 0.021 0.000 0.831 116 D CB 0.109 40.940 40.800 0.051 0.000 0.962 116 D HN 0.112 nan 8.370 nan 0.000 0.502 117 F N 0.247 120.244 119.950 0.079 0.000 3.004 117 F HA -0.265 4.262 4.527 -0.001 0.000 0.264 117 F C -0.277 175.595 175.800 0.120 0.000 0.979 117 F CA 0.152 58.238 58.000 0.142 0.000 0.896 117 F CB -1.755 37.319 39.000 0.123 0.000 0.813 117 F HN -0.127 nan 8.300 nan 0.000 0.804 118 V N 0.698 120.704 119.914 0.154 0.000 3.012 118 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 118 V C -0.215 175.916 176.094 0.062 0.000 1.166 118 V CA -1.107 61.258 62.300 0.107 0.000 0.974 118 V CB 2.487 34.362 31.823 0.086 0.000 1.040 118 V HN 0.244 nan 8.190 nan 0.000 0.428 119 M N 3.213 122.834 119.600 0.034 0.000 2.181 119 M HA 0.532 5.011 4.480 -0.000 0.000 0.323 119 M C -1.626 174.669 176.300 -0.010 0.000 1.004 119 M CA -0.384 54.914 55.300 -0.003 0.000 0.941 119 M CB 1.245 33.811 32.600 -0.058 0.000 1.579 119 M HN 0.622 nan 8.290 nan 0.000 0.427 120 D N 6.638 127.049 120.400 0.018 0.000 2.303 120 D HA 0.436 5.076 4.640 -0.000 0.000 0.236 120 D C -0.673 175.647 176.300 0.033 0.000 1.068 120 D CA -0.015 54.000 54.000 0.024 0.000 0.830 120 D CB 1.674 42.500 40.800 0.043 0.000 1.109 120 D HN 0.593 nan 8.370 nan 0.000 0.496 121 I N 1.875 122.444 120.570 -0.002 0.000 2.377 121 I HA 0.174 4.344 4.170 -0.000 0.000 0.293 121 I C 0.426 176.562 176.117 0.032 0.000 0.987 121 I CA -1.228 60.077 61.300 0.008 0.000 1.185 121 I CB 1.852 39.821 38.000 -0.051 0.000 1.341 121 I HN 0.067 nan 8.210 nan 0.000 0.455 122 V N 5.510 125.459 119.914 0.057 0.000 2.385 122 V HA 0.421 4.540 4.120 -0.000 0.000 0.269 122 V C 0.171 176.280 176.094 0.025 0.000 1.043 122 V CA -0.644 61.678 62.300 0.036 0.000 0.906 122 V CB 0.558 32.403 31.823 0.036 0.000 0.995 122 V HN 0.375 nan 8.190 nan 0.000 0.467 123 I N 4.763 125.342 120.570 0.015 0.000 2.720 123 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 123 I C 1.612 177.734 176.117 0.009 0.000 1.090 123 I CA 1.202 62.508 61.300 0.010 0.000 1.384 123 I CB 0.257 38.260 38.000 0.005 0.000 1.420 123 I HN 1.024 nan 8.210 nan 0.000 0.575 124 G N 5.234 114.038 108.800 0.007 0.000 2.582 124 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.369 124 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.369 124 G C -0.076 174.827 174.900 0.006 0.000 1.370 124 G CA 1.160 46.263 45.100 0.006 0.000 0.955 124 G HN 1.024 nan 8.290 nan 0.000 0.525 125 Q N -3.274 116.528 119.800 0.005 0.000 2.813 125 Q HA 0.554 4.894 4.340 -0.000 0.000 0.338 125 Q C 0.431 176.433 176.000 0.004 0.000 0.785 125 Q CA 0.004 55.810 55.803 0.004 0.000 0.834 125 Q CB 0.768 29.508 28.738 0.004 0.000 1.329 125 Q HN 2.674 nan 8.270 nan 0.000 0.511 126 G N 0.042 108.843 108.800 0.003 0.000 2.584 126 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.229 126 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.229 126 G C -1.988 172.914 174.900 0.003 0.000 1.320 126 G CA -0.124 44.978 45.100 0.003 0.000 0.891 126 G HN 0.592 nan 8.290 nan 0.000 0.573 127 P HA 0.126 nan 4.420 nan 0.000 0.220 127 P C 2.160 179.462 177.300 0.004 0.000 1.148 127 P CA 2.621 65.723 63.100 0.003 0.000 0.803 127 P CB -0.202 31.500 31.700 0.003 0.000 0.782 128 A N 1.112 123.935 122.820 0.004 0.000 1.828 128 A HA 0.101 4.420 4.320 -0.000 0.000 0.215 128 A C 1.748 179.336 177.584 0.006 0.000 1.203 128 A CA 1.810 53.850 52.037 0.004 0.000 0.614 128 A CB -1.641 17.362 19.000 0.004 0.000 0.844 128 A HN 0.185 nan 8.150 nan 0.000 0.445 129 A N -1.179 121.645 122.820 0.006 0.000 2.681 129 A HA -0.255 4.064 4.320 -0.000 0.000 0.304 129 A C 0.790 178.380 177.584 0.009 0.000 1.516 129 A CA 1.475 53.517 52.037 0.008 0.000 0.837 129 A CB -1.847 17.158 19.000 0.007 0.000 0.998 129 A HN 0.849 nan 8.150 nan 0.000 0.466 130 R N 0.111 120.616 120.500 0.008 0.000 2.694 130 R HA 0.390 4.730 4.340 -0.000 0.000 0.268 130 R C 0.402 176.708 176.300 0.011 0.000 1.061 130 R CA 0.833 56.939 56.100 0.009 0.000 1.133 130 R CB 0.362 30.666 30.300 0.007 0.000 1.020 130 R HN 0.853 nan 8.270 nan 0.000 0.475 131 T N 1.670 116.231 114.554 0.012 0.000 2.876 131 T HA 0.523 4.872 4.350 -0.000 0.000 0.289 131 T C -0.116 174.590 174.700 0.010 0.000 1.014 131 T CA -0.888 61.221 62.100 0.014 0.000 0.986 131 T CB 1.051 69.931 68.868 0.020 0.000 1.021 131 T HN 0.487 nan 8.240 nan 0.000 0.458 132 I N 3.183 123.757 120.570 0.006 0.000 2.404 132 I HA 0.517 4.686 4.170 -0.000 0.000 0.293 132 I C 0.371 176.487 176.117 -0.003 0.000 0.992 132 I CA -1.234 60.066 61.300 0.000 0.000 1.149 132 I CB 1.887 39.883 38.000 -0.006 0.000 1.315 132 I HN 0.742 nan 8.210 nan 0.000 0.446 133 R N 6.280 126.781 120.500 0.001 0.000 2.532 133 R HA 0.730 5.070 4.340 -0.000 0.000 0.295 133 R C -1.508 174.791 176.300 -0.001 0.000 0.968 133 R CA -0.829 55.273 56.100 0.003 0.000 0.916 133 R CB 1.506 31.816 30.300 0.016 0.000 1.124 133 R HN 0.525 nan 8.270 nan 0.000 0.463 134 L N 2.898 124.117 121.223 -0.006 0.000 2.262 134 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 134 L C -0.130 176.753 176.870 0.022 0.000 1.035 134 L CA -0.563 54.274 54.840 -0.005 0.000 0.820 134 L CB 1.524 43.566 42.059 -0.029 0.000 1.204 134 L HN 0.680 nan 8.230 nan 0.000 0.424 135 E N 4.648 124.866 120.200 0.029 0.000 2.299 135 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 135 E C -0.700 175.938 176.600 0.064 0.000 1.043 135 E CA -0.053 56.380 56.400 0.054 0.000 0.895 135 E CB 0.934 30.660 29.700 0.043 0.000 1.011 135 E HN 0.424 nan 8.360 nan 0.000 0.432 136 L N 4.903 126.195 121.223 0.115 0.000 2.332 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 136 L C -1.927 175.053 176.870 0.183 0.000 1.016 136 L CA -2.310 52.612 54.840 0.137 0.000 0.809 136 L CB 1.014 43.188 42.059 0.192 0.000 1.280 136 L HN 0.388 nan 8.230 nan 0.000 0.447 137 P HA 0.212 nan 4.420 nan 0.000 0.277 137 P C -0.934 176.493 177.300 0.211 0.000 1.240 137 P CA -0.603 62.572 63.100 0.125 0.000 0.798 137 P CB 0.813 32.563 31.700 0.084 0.000 0.979 138 R N 1.604 122.045 120.500 -0.098 0.000 2.570 138 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 138 R C 0.082 176.411 176.300 0.048 0.000 1.039 138 R CA 0.532 56.282 56.100 -0.583 0.000 1.065 138 R CB -0.184 29.677 30.300 -0.731 0.000 0.964 138 R HN 0.543 nan 8.270 nan 0.000 0.428 139 F N -1.547 118.523 119.950 0.199 0.000 2.686 139 F HA 0.417 4.943 4.527 -0.001 0.000 0.311 139 F C -0.874 175.196 175.800 0.451 0.000 1.128 139 F CA -1.186 56.981 58.000 0.279 0.000 0.946 139 F CB 1.620 40.763 39.000 0.238 0.000 1.336 139 F HN 0.308 nan 8.300 nan 0.000 0.457 140 T N 2.381 117.124 114.554 0.314 0.000 2.786 140 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 140 T C -1.385 173.523 174.700 0.346 0.000 0.992 140 T CA -0.572 61.690 62.100 0.270 0.000 0.954 140 T CB 0.902 69.891 68.868 0.202 0.000 0.934 140 T HN 0.927 nan 8.240 nan 0.000 0.440 141 L N 5.759 127.106 121.223 0.206 0.000 2.292 141 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 141 L C -0.836 176.182 176.870 0.247 0.000 1.065 141 L CA -0.400 54.541 54.840 0.169 0.000 0.806 141 L CB 0.526 42.493 42.059 -0.152 0.000 1.175 141 L HN 0.759 nan 8.230 nan 0.000 0.431 142 I N 5.793 126.480 120.570 0.196 0.000 2.464 142 I HA 0.383 4.553 4.170 -0.000 0.000 0.277 142 I C 0.525 176.534 176.117 -0.180 0.000 1.040 142 I CA -0.401 60.961 61.300 0.103 0.000 1.153 142 I CB 1.166 39.271 38.000 0.175 0.000 1.274 142 I HN 0.805 nan 8.210 nan 0.000 0.469 143 G N 4.277 112.983 108.800 -0.157 0.000 2.477 143 G HA2 0.808 4.768 3.960 -0.000 0.000 0.304 143 G HA3 0.808 4.768 3.960 -0.000 0.000 0.304 143 G C -0.935 173.686 174.900 -0.465 0.000 1.175 143 G CA -0.354 44.546 45.100 -0.335 0.000 0.907 143 G HN 0.656 nan 8.290 nan 0.000 0.509 144 A N -0.077 122.510 122.820 -0.388 0.000 2.547 144 A HA 0.772 5.092 4.320 -0.000 0.000 0.297 144 A C -0.537 177.033 177.584 -0.024 0.000 1.056 144 A CA -0.534 51.380 52.037 -0.205 0.000 0.688 144 A CB 1.807 20.714 19.000 -0.154 0.000 1.282 144 A HN 0.732 nan 8.150 nan 0.000 0.400 145 T N 1.615 116.223 114.554 0.090 0.000 2.840 145 T HA 0.405 4.755 4.350 -0.000 0.000 0.287 145 T C 1.067 175.826 174.700 0.098 0.000 0.991 145 T CA 0.395 62.595 62.100 0.167 0.000 0.964 145 T CB 1.157 70.112 68.868 0.144 0.000 0.954 145 T HN 1.033 nan 8.240 nan 0.000 0.438 146 T N 0.740 115.368 114.554 0.123 0.000 3.427 146 T HA -0.016 4.334 4.350 -0.000 0.000 0.256 146 T C 0.600 175.287 174.700 -0.022 0.000 1.172 146 T CA -0.097 62.045 62.100 0.071 0.000 1.018 146 T CB -0.585 68.353 68.868 0.116 0.000 0.981 146 T HN 0.783 nan 8.240 nan 0.000 0.555 147 R N -1.654 118.775 120.500 -0.119 0.000 2.980 147 R HA 0.220 4.560 4.340 -0.000 0.000 0.211 147 R C -3.116 172.966 176.300 -0.363 0.000 1.542 147 R CA -1.156 54.807 56.100 -0.228 0.000 0.924 147 R CB -0.689 29.454 30.300 -0.262 0.000 1.492 147 R HN 0.002 nan 8.270 nan 0.000 0.436 148 P HA -0.181 nan 4.420 nan 0.000 0.218 148 P C 0.992 177.926 177.300 -0.610 0.000 1.150 148 P CA 1.924 64.416 63.100 -1.014 0.000 0.841 148 P CB -0.062 30.824 31.700 -1.357 0.000 0.784 149 G N 2.925 111.501 108.800 -0.374 0.000 2.502 149 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.280 149 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.280 149 G C 0.385 175.146 174.900 -0.232 0.000 0.611 149 G CA -0.357 44.594 45.100 -0.248 0.000 1.103 149 G HN 0.405 nan 8.290 nan 0.000 0.271 150 L N 3.837 124.949 121.223 -0.185 0.000 3.153 150 L HA -0.123 4.217 4.340 -0.000 0.000 0.307 150 L C 0.431 177.239 176.870 -0.102 0.000 0.932 150 L CA 1.209 55.975 54.840 -0.123 0.000 1.069 150 L CB -0.986 41.030 42.059 -0.072 0.000 1.621 150 L HN 0.635 nan 8.230 nan 0.000 0.419 151 I N 2.653 123.157 120.570 -0.109 0.000 4.541 151 I HA 0.014 4.184 4.170 -0.000 0.000 0.337 151 I C 0.626 176.764 176.117 0.035 0.000 1.338 151 I CA 0.282 61.551 61.300 -0.051 0.000 1.244 151 I CB 0.566 38.491 38.000 -0.125 0.000 1.417 151 I HN 0.640 nan 8.210 nan 0.000 0.501 152 T N -0.129 114.446 114.554 0.035 0.000 2.817 152 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 152 T C 0.587 175.341 174.700 0.090 0.000 0.964 152 T CA -0.444 61.719 62.100 0.105 0.000 1.085 152 T CB 2.276 71.230 68.868 0.144 0.000 0.921 152 T HN 0.116 nan 8.240 nan 0.000 0.502 153 A N 4.675 127.560 122.820 0.109 0.000 2.668 153 A HA 0.442 4.762 4.320 -0.000 0.000 0.223 153 A C -0.773 176.854 177.584 0.071 0.000 1.896 153 A CA -0.558 51.535 52.037 0.094 0.000 0.922 153 A CB -0.930 18.148 19.000 0.130 0.000 1.713 153 A HN 0.792 nan 8.150 nan 0.000 0.750 154 P HA 0.100 nan 4.420 nan 0.000 0.261 154 P C 0.958 178.188 177.300 -0.117 0.000 1.352 154 P CA 0.102 63.177 63.100 -0.042 0.000 0.891 154 P CB -0.043 31.605 31.700 -0.088 0.000 1.383 155 L N -0.536 120.677 121.223 -0.017 0.000 2.349 155 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 155 L C 1.911 178.842 176.870 0.102 0.000 1.130 155 L CA 1.379 56.235 54.840 0.027 0.000 0.791 155 L CB -1.219 41.023 42.059 0.304 0.000 0.918 155 L HN -0.111 nan 8.230 nan 0.000 0.444 156 L N 0.134 121.449 121.223 0.152 0.000 2.131 156 L HA -0.125 4.214 4.340 -0.000 0.000 0.210 156 L C 2.638 179.597 176.870 0.149 0.000 1.092 156 L CA 1.996 56.974 54.840 0.231 0.000 0.759 156 L CB -0.923 41.232 42.059 0.160 0.000 0.903 156 L HN 0.641 nan 8.230 nan 0.000 0.435 157 S N -1.687 114.025 115.700 0.020 0.000 2.555 157 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 157 S C 1.981 176.542 174.600 -0.065 0.000 0.978 157 S CA 0.457 58.642 58.200 -0.026 0.000 0.934 157 S CB -0.381 62.776 63.200 -0.073 0.000 0.766 157 S HN 0.412 nan 8.310 nan 0.000 0.533 158 R N -0.215 120.217 120.500 -0.114 0.000 2.300 158 R HA 0.452 4.792 4.340 -0.000 0.000 0.199 158 R C -0.688 175.484 176.300 -0.213 0.000 0.920 158 R CA -0.196 55.786 56.100 -0.195 0.000 1.046 158 R CB -0.236 29.892 30.300 -0.287 0.000 0.984 158 R HN 0.443 nan 8.270 nan 0.000 0.493 159 F N -0.896 119.037 119.950 -0.028 0.000 2.411 159 F HA 0.261 4.787 4.527 -0.001 0.000 0.355 159 F C 1.699 177.454 175.800 -0.075 0.000 1.117 159 F CA -0.310 57.671 58.000 -0.032 0.000 1.139 159 F CB 1.673 40.621 39.000 -0.086 0.000 1.120 159 F HN 0.072 nan 8.300 nan 0.000 0.493 160 G N 4.906 113.756 108.800 0.083 0.000 2.434 160 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.214 160 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.214 160 G C 0.650 175.496 174.900 -0.091 0.000 1.202 160 G CA 0.300 45.385 45.100 -0.025 0.000 0.788 160 G HN 0.484 nan 8.290 nan 0.000 0.539 161 I N -0.071 120.394 120.570 -0.176 0.000 2.664 161 I HA 0.503 4.673 4.170 -0.000 0.000 0.308 161 I C -0.877 175.088 176.117 -0.253 0.000 0.984 161 I CA -0.842 60.261 61.300 -0.328 0.000 1.213 161 I CB 2.394 40.081 38.000 -0.522 0.000 1.379 161 I HN -0.182 nan 8.210 nan 0.000 0.501 162 V N 3.632 123.373 119.914 -0.288 0.000 2.707 162 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 162 V C -0.751 175.117 176.094 -0.375 0.000 1.013 162 V CA -0.488 61.554 62.300 -0.431 0.000 0.908 162 V CB 1.221 32.824 31.823 -0.367 0.000 1.051 162 V HN 0.687 nan 8.190 nan 0.000 0.476 163 E N 1.431 121.387 120.200 -0.408 0.000 2.355 163 E HA 0.755 5.105 4.350 -0.000 0.000 0.261 163 E C -1.234 175.188 176.600 -0.296 0.000 0.943 163 E CA -0.785 55.488 56.400 -0.211 0.000 0.806 163 E CB 1.509 31.147 29.700 -0.103 0.000 1.286 163 E HN 0.711 nan 8.360 nan 0.000 0.424 164 H N -0.217 118.812 119.070 -0.067 0.000 2.489 164 H HA 0.465 5.021 4.556 -0.001 0.000 0.343 164 H C -0.915 174.381 175.328 -0.053 0.000 1.086 164 H CA -0.647 55.391 56.048 -0.017 0.000 1.198 164 H CB 0.788 30.559 29.762 0.015 0.000 1.490 164 H HN 0.127 nan 8.280 nan 0.000 0.504 165 L N 2.670 123.914 121.223 0.035 0.000 2.312 165 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 165 L C 0.318 177.111 176.870 -0.130 0.000 1.070 165 L CA 0.032 54.846 54.840 -0.043 0.000 0.805 165 L CB 0.858 42.896 42.059 -0.035 0.000 1.174 165 L HN 0.670 nan 8.230 nan 0.000 0.434 166 E N 1.331 121.410 120.200 -0.201 0.000 2.232 166 E HA 0.364 4.714 4.350 -0.000 0.000 0.265 166 E C -1.175 175.208 176.600 -0.362 0.000 1.001 166 E CA -0.752 55.492 56.400 -0.260 0.000 0.870 166 E CB 0.841 30.453 29.700 -0.147 0.000 1.175 166 E HN 0.236 nan 8.360 nan 0.000 0.407 167 Y N 0.597 120.808 120.300 -0.148 0.000 2.550 167 Y HA 0.000 4.550 4.550 -0.001 0.000 0.343 167 Y C -0.135 175.656 175.900 -0.182 0.000 1.245 167 Y CA 0.386 58.413 58.100 -0.121 0.000 1.462 167 Y CB 0.118 38.570 38.460 -0.014 0.000 1.340 167 Y HN 0.387 nan 8.280 nan 0.000 0.604 168 Y N -0.052 120.360 120.300 0.187 0.000 2.320 168 Y HA 0.268 4.817 4.550 -0.000 0.000 0.324 168 Y C 0.793 176.728 175.900 0.058 0.000 1.190 168 Y CA -1.001 57.147 58.100 0.081 0.000 1.215 168 Y CB 0.766 39.243 38.460 0.028 0.000 1.221 168 Y HN 0.576 nan 8.280 nan 0.000 0.486 169 T N 0.587 115.257 114.554 0.193 0.000 2.918 169 T HA 0.078 4.428 4.350 -0.000 0.000 0.302 169 T C -1.646 173.104 174.700 0.084 0.000 1.045 169 T CA -1.682 60.482 62.100 0.106 0.000 1.114 169 T CB 1.294 70.206 68.868 0.073 0.000 0.965 169 T HN 0.496 nan 8.240 nan 0.000 0.540 170 P HA -0.129 nan 4.420 nan 0.000 0.219 170 P C 0.912 178.207 177.300 -0.009 0.000 1.146 170 P CA 1.132 64.239 63.100 0.011 0.000 0.808 170 P CB 0.235 31.935 31.700 0.001 0.000 0.779 171 E N 0.720 120.921 120.200 0.002 0.000 2.051 171 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 171 E C 2.153 178.737 176.600 -0.028 0.000 0.991 171 E CA 1.364 57.756 56.400 -0.013 0.000 0.799 171 E CB -0.748 28.952 29.700 -0.000 0.000 0.748 171 E HN 0.447 nan 8.360 nan 0.000 0.449 172 E N 0.323 120.522 120.200 -0.002 0.000 2.051 172 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 172 E C 2.201 178.728 176.600 -0.122 0.000 0.991 172 E CA 0.944 57.328 56.400 -0.027 0.000 0.799 172 E CB -0.237 29.514 29.700 0.085 0.000 0.748 172 E HN 0.191 nan 8.360 nan 0.000 0.449 173 L N 0.727 121.885 121.223 -0.108 0.000 2.043 173 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 173 L C 2.627 179.394 176.870 -0.172 0.000 1.075 173 L CA 1.132 55.867 54.840 -0.175 0.000 0.752 173 L CB -0.620 41.381 42.059 -0.097 0.000 0.891 173 L HN 0.181 nan 8.230 nan 0.000 0.432 174 A N -0.437 122.305 122.820 -0.129 0.000 1.858 174 A HA -0.309 4.010 4.320 -0.000 0.000 0.216 174 A C 2.226 179.713 177.584 -0.160 0.000 1.190 174 A CA 1.864 53.815 52.037 -0.144 0.000 0.617 174 A CB -0.761 18.180 19.000 -0.099 0.000 0.827 174 A HN 0.475 nan 8.150 nan 0.000 0.443 175 Q N -0.553 119.172 119.800 -0.126 0.000 2.290 175 Q HA -0.195 4.144 4.340 -0.000 0.000 0.211 175 Q C 1.832 177.742 176.000 -0.150 0.000 0.991 175 Q CA 1.697 57.429 55.803 -0.118 0.000 0.893 175 Q CB -0.484 28.198 28.738 -0.093 0.000 0.913 175 Q HN 0.674 nan 8.270 nan 0.000 0.428 176 G N -0.366 108.320 108.800 -0.190 0.000 2.547 176 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 176 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 176 G C 1.331 176.097 174.900 -0.223 0.000 1.254 176 G CA 1.040 46.017 45.100 -0.205 0.000 0.817 176 G HN 0.289 nan 8.290 nan 0.000 0.551 177 V N 0.892 120.620 119.914 -0.310 0.000 2.277 177 V HA -0.347 3.773 4.120 -0.000 0.000 0.255 177 V C 2.699 178.514 176.094 -0.465 0.000 1.074 177 V CA 2.568 64.528 62.300 -0.567 0.000 1.058 177 V CB -0.702 30.658 31.823 -0.772 0.000 0.656 177 V HN 0.378 nan 8.190 nan 0.000 0.449 178 M N 0.180 119.601 119.600 -0.298 0.000 2.479 178 M HA -0.130 4.350 4.480 -0.000 0.000 0.269 178 M C 1.784 178.013 176.300 -0.118 0.000 1.076 178 M CA 1.753 56.944 55.300 -0.182 0.000 1.086 178 M CB -0.631 31.892 32.600 -0.129 0.000 1.230 178 M HN 0.175 nan 8.290 nan 0.000 0.474 179 R N 0.784 121.226 120.500 -0.098 0.000 4.559 179 R HA -0.057 4.283 4.340 -0.000 0.000 0.177 179 R C -0.081 176.186 176.300 -0.056 0.000 1.875 179 R CA 0.729 56.792 56.100 -0.062 0.000 1.509 179 R CB -0.818 29.447 30.300 -0.059 0.000 1.395 179 R HN 0.571 nan 8.270 nan 0.000 0.830 180 D N -0.489 119.889 120.400 -0.036 0.000 1.996 180 D HA -0.005 4.635 4.640 -0.000 0.000 0.613 180 D C 0.717 177.071 176.300 0.090 0.000 0.806 180 D CA 0.551 54.556 54.000 0.008 0.000 1.127 180 D CB -0.178 40.608 40.800 -0.025 0.000 1.417 180 D HN 0.334 nan 8.370 nan 0.000 0.450 181 A N 0.971 123.840 122.820 0.082 0.000 1.911 181 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 181 A C 2.056 179.700 177.584 0.100 0.000 1.189 181 A CA 0.832 52.983 52.037 0.189 0.000 0.639 181 A CB -0.210 18.910 19.000 0.201 0.000 0.839 181 A HN 0.027 nan 8.150 nan 0.000 0.449 182 R N -0.665 119.864 120.500 0.048 0.000 2.170 182 R HA -0.074 4.265 4.340 -0.000 0.000 0.242 182 R C 1.760 178.078 176.300 0.031 0.000 1.145 182 R CA 0.975 57.093 56.100 0.031 0.000 0.984 182 R CB -0.744 29.563 30.300 0.011 0.000 0.869 182 R HN 0.467 nan 8.270 nan 0.000 0.455 183 L N -0.402 120.842 121.223 0.036 0.000 2.109 183 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 183 L C 1.247 178.138 176.870 0.035 0.000 1.086 183 L CA 1.597 56.455 54.840 0.031 0.000 0.760 183 L CB -0.037 42.040 42.059 0.030 0.000 0.910 183 L HN 0.136 nan 8.230 nan 0.000 0.437 184 L N -1.401 119.854 121.223 0.053 0.000 2.685 184 L HA 0.315 4.655 4.340 -0.000 0.000 0.233 184 L C 1.686 178.578 176.870 0.036 0.000 1.173 184 L CA 0.454 55.319 54.840 0.042 0.000 0.961 184 L CB -0.637 41.451 42.059 0.048 0.000 1.217 184 L HN 0.413 nan 8.230 nan 0.000 0.478 185 G N -0.129 108.694 108.800 0.038 0.000 3.163 185 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.227 185 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.227 185 G C 0.598 175.525 174.900 0.044 0.000 1.300 185 G CA 0.228 45.347 45.100 0.032 0.000 0.867 185 G HN 0.101 nan 8.290 nan 0.000 0.533 186 V N 3.045 122.991 119.914 0.053 0.000 2.971 186 V HA -0.088 4.031 4.120 -0.000 0.000 0.289 186 V C 1.160 177.309 176.094 0.091 0.000 1.298 186 V CA 0.944 63.287 62.300 0.073 0.000 1.374 186 V CB 0.027 31.915 31.823 0.108 0.000 0.823 186 V HN 0.557 nan 8.190 nan 0.000 0.473 187 R N 4.726 125.268 120.500 0.069 0.000 2.265 187 R HA 0.660 5.000 4.340 -0.000 0.000 0.314 187 R C -0.315 176.034 176.300 0.082 0.000 1.053 187 R CA -0.353 55.785 56.100 0.062 0.000 0.931 187 R CB 1.123 31.447 30.300 0.040 0.000 1.024 187 R HN 0.772 nan 8.270 nan 0.000 0.457 188 I N 0.867 121.481 120.570 0.073 0.000 2.841 188 I HA 0.246 4.416 4.170 -0.000 0.000 0.298 188 I C -0.431 175.702 176.117 0.027 0.000 1.304 188 I CA -0.432 60.911 61.300 0.071 0.000 1.019 188 I CB 2.645 40.709 38.000 0.107 0.000 1.282 188 I HN 0.606 nan 8.210 nan 0.000 0.432 189 T N 1.338 115.904 114.554 0.020 0.000 2.907 189 T HA 0.342 4.692 4.350 -0.000 0.000 0.284 189 T C 0.801 175.492 174.700 -0.014 0.000 1.004 189 T CA -0.500 61.602 62.100 0.004 0.000 1.063 189 T CB 1.965 70.838 68.868 0.009 0.000 0.992 189 T HN 0.660 nan 8.240 nan 0.000 0.483 190 E N 1.276 121.464 120.200 -0.021 0.000 2.110 190 E HA -0.275 4.075 4.350 -0.000 0.000 0.225 190 E C 1.934 178.514 176.600 -0.034 0.000 1.063 190 E CA 2.389 58.769 56.400 -0.032 0.000 0.906 190 E CB -0.359 29.327 29.700 -0.024 0.000 0.795 190 E HN 0.886 nan 8.360 nan 0.000 0.479 191 E N -0.411 119.777 120.200 -0.020 0.000 2.097 191 E HA -0.299 4.050 4.350 -0.000 0.000 0.196 191 E C 2.025 178.614 176.600 -0.019 0.000 1.000 191 E CA 0.990 57.380 56.400 -0.017 0.000 0.804 191 E CB -0.320 29.375 29.700 -0.007 0.000 0.740 191 E HN 0.380 nan 8.360 nan 0.000 0.454 192 A N 1.819 124.632 122.820 -0.011 0.000 1.859 192 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 192 A C 2.483 180.050 177.584 -0.028 0.000 1.209 192 A CA 2.460 54.496 52.037 -0.003 0.000 0.639 192 A CB -1.119 17.893 19.000 0.019 0.000 0.835 192 A HN 0.341 nan 8.150 nan 0.000 0.450 193 A N -0.624 122.155 122.820 -0.068 0.000 1.873 193 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 193 A C 2.273 179.796 177.584 -0.101 0.000 1.193 193 A CA 1.853 53.807 52.037 -0.138 0.000 0.629 193 A CB -0.818 18.068 19.000 -0.189 0.000 0.826 193 A HN 0.917 nan 8.150 nan 0.000 0.447 194 L N -0.950 120.230 121.223 -0.071 0.000 2.187 194 L HA -0.181 4.158 4.340 -0.000 0.000 0.213 194 L C 2.250 179.098 176.870 -0.036 0.000 1.100 194 L CA 2.233 57.042 54.840 -0.052 0.000 0.765 194 L CB -0.178 41.859 42.059 -0.036 0.000 0.904 194 L HN 0.462 nan 8.230 nan 0.000 0.437 195 E N 0.079 120.261 120.200 -0.029 0.000 2.208 195 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 195 E C 1.930 178.519 176.600 -0.019 0.000 0.988 195 E CA 1.065 57.455 56.400 -0.017 0.000 0.828 195 E CB -0.110 29.585 29.700 -0.008 0.000 0.763 195 E HN 0.630 nan 8.360 nan 0.000 0.478 196 I N -0.670 119.881 120.570 -0.031 0.000 2.286 196 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 196 I C 2.339 178.431 176.117 -0.042 0.000 1.104 196 I CA 0.861 62.143 61.300 -0.030 0.000 1.397 196 I CB -0.723 37.250 38.000 -0.045 0.000 1.072 196 I HN 0.202 nan 8.210 nan 0.000 0.417 197 G N 1.425 110.192 108.800 -0.056 0.000 2.586 197 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.218 197 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.218 197 G C 1.745 176.627 174.900 -0.030 0.000 1.216 197 G CA 0.884 45.955 45.100 -0.049 0.000 0.786 197 G HN 0.294 nan 8.290 nan 0.000 0.583 198 R N -0.237 120.251 120.500 -0.020 0.000 2.140 198 R HA -0.117 4.222 4.340 -0.000 0.000 0.250 198 R C 2.729 179.025 176.300 -0.006 0.000 1.150 198 R CA 1.523 57.619 56.100 -0.008 0.000 0.966 198 R CB -0.249 30.050 30.300 -0.002 0.000 0.869 198 R HN 0.221 nan 8.270 nan 0.000 0.445 199 R N 0.515 121.007 120.500 -0.014 0.000 2.119 199 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 199 R C 0.825 177.092 176.300 -0.055 0.000 1.088 199 R CA 0.369 56.459 56.100 -0.017 0.000 0.984 199 R CB -0.324 29.967 30.300 -0.016 0.000 0.884 199 R HN 0.035 nan 8.270 nan 0.000 0.447 200 S N 2.053 117.717 115.700 -0.061 0.000 2.537 200 S HA 0.071 4.540 4.470 -0.000 0.000 0.286 200 S C 0.607 175.127 174.600 -0.134 0.000 1.299 200 S CA -0.083 58.063 58.200 -0.090 0.000 1.067 200 S CB 0.600 63.763 63.200 -0.061 0.000 0.864 200 S HN 0.087 nan 8.310 nan 0.000 0.494 201 R N 2.164 122.514 120.500 -0.250 0.000 4.218 201 R HA 0.202 4.541 4.340 -0.000 0.000 0.208 201 R C 1.657 177.804 176.300 -0.255 0.000 2.100 201 R CA 0.573 56.440 56.100 -0.389 0.000 1.727 201 R CB -1.145 28.699 30.300 -0.761 0.000 1.186 201 R HN 1.001 nan 8.270 nan 0.000 0.645 202 G N -0.550 108.186 108.800 -0.107 0.000 2.189 202 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 202 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 202 G C 0.363 175.409 174.900 0.243 0.000 0.975 202 G CA 0.883 45.993 45.100 0.017 0.000 0.644 202 G HN 0.547 nan 8.290 nan 0.000 0.537 203 T N -1.754 112.897 114.554 0.161 0.000 2.824 203 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 203 T C 1.379 176.153 174.700 0.124 0.000 0.995 203 T CA 0.330 62.582 62.100 0.253 0.000 1.009 203 T CB 1.446 70.431 68.868 0.195 0.000 0.955 203 T HN 0.272 nan 8.240 nan 0.000 0.452 204 M N 3.403 123.072 119.600 0.114 0.000 2.279 204 M HA 0.113 4.592 4.480 -0.000 0.000 0.264 204 M C 2.254 178.538 176.300 -0.027 0.000 1.062 204 M CA 1.521 56.776 55.300 -0.075 0.000 1.099 204 M CB -0.474 32.002 32.600 -0.206 0.000 1.394 204 M HN 0.772 nan 8.290 nan 0.000 0.426 205 R N -0.555 119.961 120.500 0.026 0.000 2.070 205 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 205 R C 2.053 178.357 176.300 0.006 0.000 1.137 205 R CA 2.116 58.229 56.100 0.022 0.000 0.945 205 R CB -0.586 29.738 30.300 0.041 0.000 0.845 205 R HN 0.458 nan 8.270 nan 0.000 0.430 206 V N -1.374 118.535 119.914 -0.008 0.000 2.392 206 V HA -0.145 3.974 4.120 -0.000 0.000 0.249 206 V C 2.270 178.353 176.094 -0.018 0.000 1.059 206 V CA 1.726 64.009 62.300 -0.029 0.000 1.051 206 V CB -1.261 30.516 31.823 -0.077 0.000 0.658 206 V HN 0.383 nan 8.190 nan 0.000 0.455 207 A N 1.216 124.021 122.820 -0.025 0.000 1.859 207 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 207 A C 2.278 179.882 177.584 0.033 0.000 1.198 207 A CA 2.500 54.523 52.037 -0.024 0.000 0.629 207 A CB -0.735 18.221 19.000 -0.072 0.000 0.830 207 A HN 0.534 nan 8.150 nan 0.000 0.446 208 K N -0.579 119.840 120.400 0.033 0.000 2.063 208 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 208 K C 2.128 178.795 176.600 0.112 0.000 1.048 208 K CA 1.171 57.517 56.287 0.100 0.000 0.928 208 K CB -0.525 32.008 32.500 0.056 0.000 0.713 208 K HN 0.315 nan 8.250 nan 0.000 0.442 209 R N 0.928 121.462 120.500 0.057 0.000 2.088 209 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 209 R C 2.429 178.759 176.300 0.049 0.000 1.136 209 R CA 0.989 57.112 56.100 0.039 0.000 0.926 209 R CB -1.100 29.210 30.300 0.016 0.000 0.837 209 R HN 0.140 nan 8.270 nan 0.000 0.429 210 L N 0.506 121.759 121.223 0.049 0.000 2.043 210 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 210 L C 2.255 179.198 176.870 0.121 0.000 1.075 210 L CA 1.565 56.438 54.840 0.054 0.000 0.752 210 L CB -0.736 41.342 42.059 0.031 0.000 0.891 210 L HN 0.113 nan 8.230 nan 0.000 0.432 211 F N 0.109 120.045 119.950 -0.024 0.000 2.171 211 F HA -0.202 4.325 4.527 -0.001 0.000 0.300 211 F C 2.618 178.416 175.800 -0.002 0.000 1.090 211 F CA 1.736 59.726 58.000 -0.016 0.000 1.293 211 F CB -0.473 38.513 39.000 -0.022 0.000 1.013 211 F HN 0.086 nan 8.300 nan 0.000 0.486 212 R N 0.257 120.728 120.500 -0.049 0.000 2.082 212 R HA -0.177 4.163 4.340 -0.000 0.000 0.228 212 R C 2.453 178.692 176.300 -0.101 0.000 1.140 212 R CA 1.923 57.930 56.100 -0.154 0.000 0.920 212 R CB -0.351 29.915 30.300 -0.056 0.000 0.828 212 R HN 0.147 nan 8.270 nan 0.000 0.430 213 R N -0.285 120.200 120.500 -0.025 0.000 2.134 213 R HA -0.186 4.154 4.340 -0.000 0.000 0.248 213 R C 2.305 178.619 176.300 0.024 0.000 1.143 213 R CA 2.048 58.151 56.100 0.005 0.000 0.957 213 R CB -0.748 29.558 30.300 0.010 0.000 0.867 213 R HN 0.157 nan 8.270 nan 0.000 0.441 214 V N 1.669 121.595 119.914 0.020 0.000 2.343 214 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 214 V C 2.401 178.525 176.094 0.051 0.000 1.051 214 V CA 2.216 64.546 62.300 0.049 0.000 1.036 214 V CB -0.565 31.317 31.823 0.098 0.000 0.654 214 V HN 0.454 nan 8.190 nan 0.000 0.451 215 R N -0.261 120.182 120.500 -0.095 0.000 2.189 215 R HA -0.101 4.238 4.340 -0.000 0.000 0.218 215 R C 1.568 177.824 176.300 -0.074 0.000 1.074 215 R CA 1.628 57.633 56.100 -0.159 0.000 0.991 215 R CB -0.535 29.474 30.300 -0.486 0.000 0.883 215 R HN 0.379 nan 8.270 nan 0.000 0.457 216 D N 0.973 121.350 120.400 -0.037 0.000 2.091 216 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 216 D C 1.432 177.765 176.300 0.055 0.000 0.980 216 D CA 1.053 55.051 54.000 -0.003 0.000 0.831 216 D CB -0.291 40.515 40.800 0.011 0.000 0.987 216 D HN 0.204 nan 8.370 nan 0.000 0.460 217 F N 1.172 121.098 119.950 -0.040 0.000 2.234 217 F HA 0.041 4.568 4.527 0.000 0.000 0.299 217 F C 1.768 177.556 175.800 -0.019 0.000 1.087 217 F CA 0.996 58.982 58.000 -0.023 0.000 1.340 217 F CB -0.326 38.666 39.000 -0.012 0.000 1.031 217 F HN -0.073 nan 8.300 nan 0.000 0.500 218 A N 0.366 123.344 122.820 0.263 0.000 1.836 218 A HA -0.217 4.102 4.320 -0.000 0.000 0.212 218 A C 1.958 179.538 177.584 -0.007 0.000 1.243 218 A CA 1.372 53.507 52.037 0.162 0.000 0.620 218 A CB -1.392 17.693 19.000 0.142 0.000 0.889 218 A HN 0.353 nan 8.150 nan 0.000 0.463 219 Q N -0.668 119.127 119.800 -0.008 0.000 2.534 219 Q HA -0.113 4.227 4.340 -0.000 0.000 0.218 219 Q C 1.345 177.306 176.000 -0.066 0.000 0.989 219 Q CA 1.058 56.842 55.803 -0.033 0.000 0.903 219 Q CB -0.866 27.853 28.738 -0.032 0.000 0.942 219 Q HN 0.369 nan 8.270 nan 0.000 0.501 220 V N -1.173 118.675 119.914 -0.109 0.000 3.611 220 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 220 V C 0.752 176.752 176.094 -0.157 0.000 1.247 220 V CA 1.062 63.277 62.300 -0.142 0.000 1.198 220 V CB -0.354 31.351 31.823 -0.198 0.000 0.977 220 V HN 0.417 nan 8.190 nan 0.000 0.445 221 A N -1.857 120.892 122.820 -0.119 0.000 2.212 221 A HA 0.678 4.998 4.320 -0.000 0.000 0.169 221 A C 0.903 178.456 177.584 -0.051 0.000 1.802 221 A CA 0.635 52.614 52.037 -0.096 0.000 1.344 221 A CB 0.325 19.253 19.000 -0.121 0.000 1.566 221 A HN 0.646 nan 8.150 nan 0.000 0.419 222 G N -0.375 108.404 108.800 -0.036 0.000 2.975 222 G HA2 0.533 4.492 3.960 -0.000 0.000 0.291 222 G HA3 0.533 4.492 3.960 -0.000 0.000 0.291 222 G C -0.229 174.664 174.900 -0.012 0.000 1.334 222 G CA 0.536 45.626 45.100 -0.016 0.000 0.843 222 G HN 0.465 nan 8.290 nan 0.000 0.548 223 E N -2.095 118.103 120.200 -0.003 0.000 2.629 223 E HA 0.154 4.504 4.350 -0.000 0.000 0.203 223 E C 1.005 177.610 176.600 0.007 0.000 0.939 223 E CA 0.172 56.572 56.400 -0.001 0.000 1.439 223 E CB 0.108 29.804 29.700 -0.006 0.000 1.490 223 E HN 0.195 nan 8.360 nan 0.000 0.804 224 E N 0.539 120.745 120.200 0.010 0.000 2.046 224 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 224 E C 0.240 176.853 176.600 0.021 0.000 0.982 224 E CA 1.307 57.715 56.400 0.014 0.000 0.800 224 E CB 0.721 30.428 29.700 0.012 0.000 0.756 224 E HN 0.142 nan 8.360 nan 0.000 0.449 225 V N 0.108 120.038 119.914 0.027 0.000 3.106 225 V HA 0.227 4.346 4.120 -0.000 0.000 0.280 225 V C -1.809 174.312 176.094 0.046 0.000 1.525 225 V CA -0.682 61.640 62.300 0.036 0.000 0.999 225 V CB 1.719 33.559 31.823 0.030 0.000 1.186 225 V HN -0.008 nan 8.190 nan 0.000 0.448 226 I N 5.964 126.571 120.570 0.061 0.000 2.306 226 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 226 I C 0.573 176.726 176.117 0.060 0.000 1.036 226 I CA -0.058 61.287 61.300 0.074 0.000 1.221 226 I CB 1.595 39.663 38.000 0.112 0.000 1.385 226 I HN 0.870 nan 8.210 nan 0.000 0.472 227 T N 2.161 116.744 114.554 0.048 0.000 2.938 227 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 227 T C 1.381 176.100 174.700 0.032 0.000 1.028 227 T CA -0.802 61.319 62.100 0.035 0.000 1.005 227 T CB 1.878 70.762 68.868 0.028 0.000 1.157 227 T HN 0.385 nan 8.240 nan 0.000 0.550 228 R N 0.527 121.040 120.500 0.022 0.000 2.191 228 R HA -0.178 4.162 4.340 -0.000 0.000 0.248 228 R C 2.173 178.485 176.300 0.021 0.000 1.127 228 R CA 2.218 58.328 56.100 0.017 0.000 0.943 228 R CB -0.799 29.508 30.300 0.011 0.000 0.891 228 R HN 0.738 nan 8.270 nan 0.000 0.439 229 E N -0.059 120.155 120.200 0.024 0.000 2.038 229 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 229 E C 2.051 178.674 176.600 0.039 0.000 1.000 229 E CA 0.764 57.181 56.400 0.027 0.000 0.803 229 E CB -0.339 29.378 29.700 0.028 0.000 0.750 229 E HN 0.149 nan 8.360 nan 0.000 0.448 230 R N 0.585 121.115 120.500 0.051 0.000 2.094 230 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 230 R C 2.243 178.585 176.300 0.070 0.000 1.137 230 R CA 1.511 57.656 56.100 0.076 0.000 0.943 230 R CB -1.104 29.244 30.300 0.080 0.000 0.850 230 R HN 0.225 nan 8.270 nan 0.000 0.433 231 A N 1.276 124.129 122.820 0.054 0.000 1.873 231 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 231 A C 2.235 179.819 177.584 0.001 0.000 1.193 231 A CA 1.307 53.368 52.037 0.040 0.000 0.629 231 A CB -0.637 18.386 19.000 0.039 0.000 0.826 231 A HN 0.176 nan 8.150 nan 0.000 0.447 232 L N -0.066 121.157 121.223 0.000 0.000 2.042 232 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 232 L C 2.449 179.292 176.870 -0.044 0.000 1.076 232 L CA 2.135 56.965 54.840 -0.017 0.000 0.749 232 L CB -1.600 40.457 42.059 -0.004 0.000 0.893 232 L HN 0.548 nan 8.230 nan 0.000 0.432 233 E N -0.730 119.454 120.200 -0.027 0.000 2.106 233 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 233 E C 2.219 178.689 176.600 -0.216 0.000 0.984 233 E CA 1.064 57.436 56.400 -0.046 0.000 0.806 233 E CB 0.020 29.750 29.700 0.050 0.000 0.750 233 E HN 0.481 nan 8.360 nan 0.000 0.458 234 A N 1.388 124.057 122.820 -0.252 0.000 1.858 234 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 234 A C 2.212 179.491 177.584 -0.509 0.000 1.190 234 A CA 1.125 52.782 52.037 -0.633 0.000 0.617 234 A CB -0.744 18.130 19.000 -0.210 0.000 0.827 234 A HN 0.127 nan 8.150 nan 0.000 0.443 235 L N -0.720 120.362 121.223 -0.236 0.000 2.042 235 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 235 L C 3.119 179.894 176.870 -0.160 0.000 1.076 235 L CA 1.121 55.867 54.840 -0.156 0.000 0.749 235 L CB -0.668 41.345 42.059 -0.077 0.000 0.893 235 L HN 0.452 nan 8.230 nan 0.000 0.432 236 A N 0.167 122.896 122.820 -0.153 0.000 1.908 236 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 236 A C 2.558 180.058 177.584 -0.138 0.000 1.181 236 A CA 1.988 53.958 52.037 -0.111 0.000 0.627 236 A CB -0.771 18.181 19.000 -0.081 0.000 0.818 236 A HN 0.426 nan 8.150 nan 0.000 0.445 237 A N -0.047 122.616 122.820 -0.262 0.000 1.883 237 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 237 A C 2.037 179.524 177.584 -0.163 0.000 1.186 237 A CA 1.581 53.466 52.037 -0.254 0.000 0.624 237 A CB -0.685 17.929 19.000 -0.644 0.000 0.822 237 A HN 0.524 nan 8.150 nan 0.000 0.444 238 L N -0.987 120.115 121.223 -0.202 0.000 2.551 238 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 238 L C 1.373 178.208 176.870 -0.059 0.000 1.153 238 L CA 0.417 55.197 54.840 -0.101 0.000 0.851 238 L CB -0.999 40.998 42.059 -0.104 0.000 0.959 238 L HN 0.608 nan 8.230 nan 0.000 0.451 239 G N 1.409 110.171 108.800 -0.064 0.000 2.401 239 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.283 239 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.283 239 G C -0.692 174.199 174.900 -0.015 0.000 1.117 239 G CA -0.414 44.668 45.100 -0.030 0.000 1.051 239 G HN 0.126 nan 8.290 nan 0.000 0.510 240 L N 1.323 122.534 121.223 -0.019 0.000 2.349 240 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 240 L C 0.303 177.188 176.870 0.025 0.000 0.996 240 L CA -0.826 54.017 54.840 0.005 0.000 0.825 240 L CB 1.785 43.839 42.059 -0.010 0.000 1.243 240 L HN 0.459 nan 8.230 nan 0.000 0.412 241 D N 0.432 120.874 120.400 0.070 0.000 2.398 241 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 241 D C 0.682 177.039 176.300 0.095 0.000 1.227 241 D CA -0.454 53.609 54.000 0.104 0.000 0.980 241 D CB 0.834 41.779 40.800 0.242 0.000 1.106 241 D HN 0.380 nan 8.370 nan 0.000 0.493 242 E N -1.006 119.258 120.200 0.106 0.000 2.267 242 E HA -0.046 4.303 4.350 -0.000 0.000 0.197 242 E C 1.370 178.005 176.600 0.058 0.000 0.998 242 E CA 0.528 56.971 56.400 0.071 0.000 0.830 242 E CB -0.213 29.528 29.700 0.069 0.000 0.751 242 E HN 0.341 nan 8.360 nan 0.000 0.491 243 L N -1.201 120.057 121.223 0.057 0.000 2.599 243 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 243 L C 1.555 178.477 176.870 0.085 0.000 1.141 243 L CA 1.191 56.015 54.840 -0.025 0.000 0.877 243 L CB -0.280 41.617 42.059 -0.268 0.000 1.009 243 L HN 0.285 nan 8.230 nan 0.000 0.447 244 G N -1.423 107.441 108.800 0.108 0.000 2.175 244 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 244 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 244 G C 0.241 175.244 174.900 0.172 0.000 0.982 244 G CA 0.115 45.300 45.100 0.142 0.000 0.641 244 G HN 0.197 nan 8.290 nan 0.000 0.527 245 L N 1.214 122.529 121.223 0.153 0.000 2.452 245 L HA 0.535 4.875 4.340 -0.000 0.000 0.267 245 L C 1.021 177.920 176.870 0.048 0.000 1.188 245 L CA 0.256 55.160 54.840 0.107 0.000 0.821 245 L CB 0.477 42.567 42.059 0.053 0.000 1.102 245 L HN 0.182 nan 8.230 nan 0.000 0.470 246 E N 0.965 121.167 120.200 0.003 0.000 2.446 246 E HA 0.196 4.545 4.350 -0.000 0.000 0.251 246 E C 0.845 177.442 176.600 -0.005 0.000 1.087 246 E CA -0.552 55.836 56.400 -0.020 0.000 0.937 246 E CB 0.870 30.531 29.700 -0.066 0.000 1.254 246 E HN 0.517 nan 8.360 nan 0.000 0.479 247 K N 0.474 120.872 120.400 -0.003 0.000 2.020 247 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 247 K C 1.871 178.488 176.600 0.028 0.000 1.050 247 K CA 1.468 57.764 56.287 0.015 0.000 0.929 247 K CB -0.169 32.341 32.500 0.017 0.000 0.714 247 K HN 0.044 nan 8.250 nan 0.000 0.443 248 R N 1.427 121.946 120.500 0.032 0.000 2.235 248 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 248 R C 1.459 177.803 176.300 0.074 0.000 1.059 248 R CA 1.269 57.417 56.100 0.080 0.000 0.997 248 R CB -0.336 30.072 30.300 0.180 0.000 0.884 248 R HN 0.339 nan 8.270 nan 0.000 0.462 249 D N 0.005 120.406 120.400 0.001 0.000 2.097 249 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 249 D C 1.727 178.045 176.300 0.030 0.000 0.984 249 D CA 1.164 55.165 54.000 0.002 0.000 0.826 249 D CB 0.029 40.816 40.800 -0.020 0.000 0.973 249 D HN 0.251 nan 8.370 nan 0.000 0.460 250 R N 0.747 121.270 120.500 0.038 0.000 2.062 250 R HA -0.102 4.237 4.340 -0.000 0.000 0.231 250 R C 2.292 178.616 176.300 0.039 0.000 1.136 250 R CA 0.983 57.109 56.100 0.044 0.000 0.948 250 R CB -0.302 30.028 30.300 0.051 0.000 0.845 250 R HN 0.274 nan 8.270 nan 0.000 0.430 251 E N 0.999 121.228 120.200 0.048 0.000 2.171 251 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 251 E C 1.809 178.437 176.600 0.047 0.000 0.997 251 E CA 1.191 57.622 56.400 0.053 0.000 0.810 251 E CB -0.023 29.712 29.700 0.058 0.000 0.738 251 E HN 0.355 nan 8.360 nan 0.000 0.467 252 I N 0.684 121.284 120.570 0.050 0.000 2.141 252 I HA -0.225 3.945 4.170 -0.000 0.000 0.236 252 I C 2.102 178.217 176.117 -0.003 0.000 1.071 252 I CA 0.609 61.927 61.300 0.031 0.000 1.345 252 I CB -0.299 37.743 38.000 0.070 0.000 1.066 252 I HN 0.242 nan 8.210 nan 0.000 0.406 253 L N -0.432 120.786 121.223 -0.008 0.000 2.633 253 L HA -0.000 4.339 4.340 -0.000 0.000 0.235 253 L C 1.789 178.648 176.870 -0.018 0.000 1.163 253 L CA 1.345 56.163 54.840 -0.036 0.000 0.859 253 L CB -1.441 40.581 42.059 -0.063 0.000 0.973 253 L HN 0.173 nan 8.230 nan 0.000 0.451 254 E N 0.992 121.199 120.200 0.010 0.000 2.030 254 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 254 E C 1.850 178.498 176.600 0.079 0.000 0.974 254 E CA 1.211 57.633 56.400 0.037 0.000 0.807 254 E CB -0.253 29.479 29.700 0.053 0.000 0.771 254 E HN 0.217 nan 8.360 nan 0.000 0.451 255 V N 1.381 121.339 119.914 0.073 0.000 3.330 255 V HA -0.081 4.038 4.120 -0.000 0.000 0.273 255 V C 1.550 177.718 176.094 0.123 0.000 1.179 255 V CA 1.034 63.403 62.300 0.116 0.000 1.174 255 V CB -0.619 31.253 31.823 0.082 0.000 0.794 255 V HN 0.240 nan 8.190 nan 0.000 0.527 256 L N -0.684 120.574 121.223 0.059 0.000 3.108 256 L HA 0.465 4.805 4.340 -0.000 0.000 0.251 256 L C 0.654 177.610 176.870 0.145 0.000 1.315 256 L CA 0.477 55.343 54.840 0.042 0.000 1.048 256 L CB 0.046 42.065 42.059 -0.067 0.000 1.432 256 L HN 0.126 nan 8.230 nan 0.000 0.543 257 I N -2.607 118.092 120.570 0.215 0.000 3.910 257 I HA -0.021 4.149 4.170 -0.000 0.000 0.272 257 I C 1.204 177.453 176.117 0.221 0.000 1.091 257 I CA -0.010 61.449 61.300 0.264 0.000 1.350 257 I CB 0.244 38.422 38.000 0.298 0.000 1.844 257 I HN 0.039 nan 8.210 nan 0.000 0.399 258 L N 0.675 122.022 121.223 0.207 0.000 2.130 258 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 258 L C 2.600 179.551 176.870 0.134 0.000 1.075 258 L CA 1.038 55.974 54.840 0.160 0.000 0.768 258 L CB -0.432 41.724 42.059 0.161 0.000 0.933 258 L HN 0.175 nan 8.230 nan 0.000 0.451 259 R N 0.249 120.863 120.500 0.190 0.000 2.092 259 R HA -0.036 4.303 4.340 -0.000 0.000 0.231 259 R C -0.378 175.950 176.300 0.047 0.000 1.119 259 R CA 1.189 57.386 56.100 0.162 0.000 0.970 259 R CB -0.055 30.447 30.300 0.338 0.000 0.864 259 R HN 0.071 nan 8.270 nan 0.000 0.440 260 F N -0.572 119.408 119.950 0.050 0.000 2.507 260 F HA 0.477 5.004 4.527 -0.000 0.000 0.328 260 F C 0.809 176.646 175.800 0.062 0.000 1.136 260 F CA -1.366 56.661 58.000 0.046 0.000 0.930 260 F CB 1.449 40.472 39.000 0.038 0.000 1.166 260 F HN 0.041 nan 8.300 nan 0.000 0.436 261 G N 1.008 109.918 108.800 0.183 0.000 2.568 261 G HA2 0.285 4.244 3.960 -0.000 0.000 0.231 261 G HA3 0.285 4.244 3.960 -0.000 0.000 0.231 261 G C 0.834 175.848 174.900 0.189 0.000 1.261 261 G CA -0.265 44.926 45.100 0.153 0.000 0.855 261 G HN 1.050 nan 8.290 nan 0.000 0.576 262 G N 0.322 109.249 108.800 0.211 0.000 2.894 262 G HA2 0.496 4.455 3.960 -0.000 0.000 0.265 262 G HA3 0.496 4.455 3.960 -0.000 0.000 0.265 262 G C 0.542 175.523 174.900 0.135 0.000 0.735 262 G CA 0.490 45.730 45.100 0.232 0.000 2.064 262 G HN 0.942 nan 8.290 nan 0.000 0.590 263 G N -0.005 108.862 108.800 0.111 0.000 2.695 263 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 263 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 263 G C -3.130 171.810 174.900 0.066 0.000 1.410 263 G CA -1.467 43.680 45.100 0.077 0.000 0.844 263 G HN -0.045 nan 8.290 nan 0.000 0.478 264 P HA 0.007 nan 4.420 nan 0.000 0.238 264 P C 1.030 178.363 177.300 0.055 0.000 1.090 264 P CA 0.166 63.286 63.100 0.033 0.000 0.944 264 P CB 0.393 32.110 31.700 0.027 0.000 0.881 265 V N 2.881 122.819 119.914 0.040 0.000 2.256 265 V HA 0.164 4.284 4.120 -0.000 0.000 0.240 265 V C 1.176 177.289 176.094 0.033 0.000 1.036 265 V CA 1.793 64.128 62.300 0.059 0.000 1.008 265 V CB -1.315 30.458 31.823 -0.082 0.000 0.648 265 V HN 0.803 nan 8.190 nan 0.000 0.453 266 G N -0.628 108.161 108.800 -0.018 0.000 3.363 266 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.685 266 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.685 266 G C -0.287 174.588 174.900 -0.042 0.000 1.199 266 G CA -0.154 44.938 45.100 -0.012 0.000 0.946 266 G HN 0.205 nan 8.290 nan 0.000 0.558 267 L N 2.817 124.015 121.223 -0.041 0.000 1.987 267 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 267 L C 3.140 179.981 176.870 -0.048 0.000 1.089 267 L CA 3.975 58.785 54.840 -0.050 0.000 0.802 267 L CB -0.966 41.073 42.059 -0.034 0.000 0.905 267 L HN 1.705 nan 8.230 nan 0.000 0.441 268 A N -1.460 121.346 122.820 -0.023 0.000 1.892 268 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 268 A C 2.192 179.774 177.584 -0.003 0.000 1.188 268 A CA 2.867 54.898 52.037 -0.011 0.000 0.631 268 A CB -1.616 17.386 19.000 0.004 0.000 0.822 268 A HN 0.712 nan 8.150 nan 0.000 0.447 269 T N -2.968 111.592 114.554 0.011 0.000 3.228 269 T HA 0.125 4.475 4.350 -0.000 0.000 0.261 269 T C 1.127 175.799 174.700 -0.047 0.000 1.171 269 T CA 1.333 63.471 62.100 0.063 0.000 1.056 269 T CB -0.038 68.910 68.868 0.133 0.000 0.938 269 T HN 0.272 nan 8.240 nan 0.000 0.539 270 L N -0.298 120.843 121.223 -0.138 0.000 2.663 270 L HA 0.678 5.018 4.340 -0.000 0.000 0.218 270 L C 2.453 179.233 176.870 -0.150 0.000 1.043 270 L CA 0.968 55.641 54.840 -0.279 0.000 0.876 270 L CB -0.886 41.008 42.059 -0.274 0.000 1.263 270 L HN 0.143 nan 8.230 nan 0.000 0.486 271 A N 0.070 122.836 122.820 -0.090 0.000 1.837 271 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 271 A C 2.224 179.789 177.584 -0.031 0.000 1.210 271 A CA 3.334 55.334 52.037 -0.061 0.000 0.632 271 A CB -1.652 17.321 19.000 -0.046 0.000 0.843 271 A HN 0.589 nan 8.150 nan 0.000 0.448 272 T N -2.083 112.468 114.554 -0.007 0.000 2.962 272 T HA 0.130 4.480 4.350 -0.000 0.000 0.270 272 T C 1.821 176.549 174.700 0.047 0.000 1.088 272 T CA 1.601 63.712 62.100 0.018 0.000 1.127 272 T CB -0.596 68.288 68.868 0.026 0.000 0.883 272 T HN 0.729 nan 8.240 nan 0.000 0.493 273 A N 2.118 124.974 122.820 0.060 0.000 1.948 273 A HA 0.116 4.436 4.320 -0.000 0.000 0.220 273 A C 1.783 179.448 177.584 0.134 0.000 1.177 273 A CA 1.599 53.731 52.037 0.159 0.000 0.636 273 A CB -0.570 18.509 19.000 0.131 0.000 0.815 273 A HN 0.743 nan 8.150 nan 0.000 0.449 274 L N -3.108 118.141 121.223 0.045 0.000 3.255 274 L HA 0.425 4.765 4.340 -0.000 0.000 0.293 274 L C 0.229 177.112 176.870 0.023 0.000 1.302 274 L CA -0.226 54.641 54.840 0.044 0.000 0.977 274 L CB -0.954 41.115 42.059 0.017 0.000 1.390 274 L HN 0.580 nan 8.230 nan 0.000 0.588 275 S N -0.749 114.965 115.700 0.023 0.000 3.349 275 S HA -0.019 4.451 4.470 -0.000 0.000 0.437 275 S C -0.059 174.538 174.600 -0.006 0.000 0.771 275 S CA 1.195 59.403 58.200 0.013 0.000 1.354 275 S CB -1.467 61.745 63.200 0.020 0.000 1.126 275 S HN 1.012 nan 8.310 nan 0.000 0.687 276 E N 0.034 120.223 120.200 -0.019 0.000 2.393 276 E HA 0.425 4.775 4.350 -0.000 0.000 0.278 276 E C -2.037 174.534 176.600 -0.047 0.000 1.171 276 E CA -0.362 56.013 56.400 -0.042 0.000 0.904 276 E CB 0.775 30.434 29.700 -0.068 0.000 1.309 276 E HN 0.539 nan 8.360 nan 0.000 0.423 277 D N 1.554 121.918 120.400 -0.061 0.000 2.175 277 D HA 0.310 4.949 4.640 -0.000 0.000 0.248 277 D C -1.702 174.558 176.300 -0.066 0.000 1.047 277 D CA -2.001 51.968 54.000 -0.052 0.000 0.883 277 D CB 1.769 42.543 40.800 -0.042 0.000 1.180 277 D HN 0.194 nan 8.370 nan 0.000 0.438 278 P HA -0.086 nan 4.420 nan 0.000 0.213 278 P C 1.450 178.723 177.300 -0.045 0.000 1.170 278 P CA 1.250 64.320 63.100 -0.049 0.000 0.893 278 P CB -0.060 31.619 31.700 -0.034 0.000 0.784 279 G N -0.409 108.372 108.800 -0.031 0.000 2.547 279 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 279 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 279 G C 1.623 176.506 174.900 -0.028 0.000 1.140 279 G CA 2.068 47.155 45.100 -0.021 0.000 0.760 279 G HN 0.235 nan 8.290 nan 0.000 0.583 280 T N 0.498 115.022 114.554 -0.050 0.000 2.668 280 T HA -0.056 4.293 4.350 -0.000 0.000 0.262 280 T C 1.734 176.361 174.700 -0.122 0.000 1.045 280 T CA 0.769 62.823 62.100 -0.076 0.000 1.152 280 T CB -0.256 68.548 68.868 -0.107 0.000 0.864 280 T HN 0.135 nan 8.240 nan 0.000 0.419 281 L N 1.558 122.684 121.223 -0.161 0.000 2.974 281 L HA 0.149 4.488 4.340 -0.000 0.000 0.250 281 L C 1.193 178.027 176.870 -0.060 0.000 1.376 281 L CA 0.585 55.325 54.840 -0.167 0.000 1.170 281 L CB -0.354 41.607 42.059 -0.164 0.000 1.577 281 L HN 0.301 nan 8.230 nan 0.000 0.429 282 E N -1.478 118.707 120.200 -0.025 0.000 2.067 282 E HA -0.033 4.317 4.350 -0.000 0.000 0.219 282 E C 0.519 177.132 176.600 0.021 0.000 1.054 282 E CA -0.007 56.392 56.400 -0.001 0.000 1.472 282 E CB 0.276 29.967 29.700 -0.014 0.000 3.768 282 E HN 0.377 nan 8.360 nan 0.000 1.006 283 E N 0.607 120.820 120.200 0.022 0.000 2.501 283 E HA 0.162 4.512 4.350 -0.000 0.000 0.200 283 E C 0.890 177.529 176.600 0.064 0.000 1.016 283 E CA 0.255 56.678 56.400 0.038 0.000 0.921 283 E CB 2.172 31.889 29.700 0.028 0.000 1.034 283 E HN 0.139 nan 8.360 nan 0.000 0.468 284 V N -1.375 118.595 119.914 0.094 0.000 3.359 284 V HA 0.014 4.134 4.120 -0.000 0.000 0.204 284 V C 1.560 177.823 176.094 0.282 0.000 1.410 284 V CA 0.149 62.554 62.300 0.176 0.000 1.303 284 V CB 0.192 32.137 31.823 0.204 0.000 1.198 284 V HN 0.254 nan 8.190 nan 0.000 0.531 285 H N 0.368 119.454 119.070 0.027 0.000 2.451 285 H HA 0.119 4.674 4.556 -0.000 0.000 0.294 285 H C 2.045 177.393 175.328 0.035 0.000 1.028 285 H CA 1.051 57.120 56.048 0.034 0.000 1.349 285 H CB 0.807 30.579 29.762 0.017 0.000 1.444 285 H HN 0.442 nan 8.280 nan 0.000 0.538 286 E N 0.905 121.192 120.200 0.145 0.000 2.085 286 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 286 E C -0.815 175.821 176.600 0.059 0.000 0.994 286 E CA 0.817 57.257 56.400 0.066 0.000 0.801 286 E CB -0.820 28.898 29.700 0.029 0.000 0.743 286 E HN 0.416 nan 8.360 nan 0.000 0.453 287 P HA -0.243 nan 4.420 nan 0.000 0.212 287 P C 1.170 178.542 177.300 0.119 0.000 1.174 287 P CA 1.349 64.503 63.100 0.091 0.000 0.934 287 P CB -0.172 31.593 31.700 0.107 0.000 0.791 288 Y N 0.104 120.394 120.300 -0.018 0.000 2.114 288 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 288 Y C 2.227 178.088 175.900 -0.066 0.000 1.143 288 Y CA 1.321 59.388 58.100 -0.054 0.000 1.135 288 Y CB -1.374 37.043 38.460 -0.071 0.000 0.980 288 Y HN -0.224 nan 8.280 nan 0.000 0.499 289 L N -0.442 120.735 121.223 -0.078 0.000 2.137 289 L HA -0.316 4.024 4.340 -0.000 0.000 0.213 289 L C 2.386 179.145 176.870 -0.186 0.000 1.085 289 L CA 1.759 56.490 54.840 -0.181 0.000 0.760 289 L CB -0.650 41.365 42.059 -0.073 0.000 0.893 289 L HN 0.280 nan 8.230 nan 0.000 0.434 290 I N -1.277 119.228 120.570 -0.108 0.000 2.277 290 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 290 I C 2.655 178.703 176.117 -0.114 0.000 1.094 290 I CA 0.760 62.004 61.300 -0.093 0.000 1.393 290 I CB -0.340 37.635 38.000 -0.041 0.000 1.078 290 I HN 0.143 nan 8.210 nan 0.000 0.417 291 R N 0.835 121.276 120.500 -0.100 0.000 2.293 291 R HA -0.141 4.199 4.340 -0.000 0.000 0.219 291 R C 1.350 177.530 176.300 -0.199 0.000 1.091 291 R CA 0.925 56.970 56.100 -0.091 0.000 1.004 291 R CB 0.147 30.450 30.300 0.005 0.000 0.865 291 R HN 0.414 nan 8.270 nan 0.000 0.469 292 Q N -1.070 118.536 119.800 -0.323 0.000 2.247 292 Q HA 0.124 4.464 4.340 -0.000 0.000 0.211 292 Q C 0.367 176.219 176.000 -0.247 0.000 0.861 292 Q CA 0.543 56.128 55.803 -0.363 0.000 0.949 292 Q CB 1.225 29.606 28.738 -0.595 0.000 1.115 292 Q HN 0.417 nan 8.270 nan 0.000 0.507 293 G N 2.020 110.707 108.800 -0.189 0.000 2.367 293 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.295 293 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.295 293 G C 0.310 175.110 174.900 -0.167 0.000 1.019 293 G CA 0.510 45.522 45.100 -0.148 0.000 1.224 293 G HN 0.396 nan 8.290 nan 0.000 0.510 294 L N -0.890 120.226 121.223 -0.178 0.000 3.515 294 L HA 0.455 4.795 4.340 -0.000 0.000 0.322 294 L C 0.077 176.844 176.870 -0.171 0.000 1.225 294 L CA -0.270 54.456 54.840 -0.189 0.000 1.104 294 L CB 0.721 42.654 42.059 -0.210 0.000 1.506 294 L HN 0.357 nan 8.230 nan 0.000 0.624 295 L N 1.392 122.531 121.223 -0.140 0.000 2.628 295 L HA 0.501 4.840 4.340 -0.000 0.000 0.258 295 L C -0.876 175.941 176.870 -0.088 0.000 1.027 295 L CA -0.276 54.496 54.840 -0.112 0.000 0.910 295 L CB 1.012 43.016 42.059 -0.092 0.000 1.157 295 L HN -0.103 nan 8.230 nan 0.000 0.452 296 K N 3.502 123.852 120.400 -0.083 0.000 2.185 296 K HA 0.591 4.910 4.320 -0.000 0.000 0.269 296 K C -0.501 176.069 176.600 -0.049 0.000 0.987 296 K CA -0.248 56.002 56.287 -0.062 0.000 0.865 296 K CB 1.026 33.489 32.500 -0.061 0.000 1.090 296 K HN 0.575 nan 8.250 nan 0.000 0.450 297 R N 2.239 122.716 120.500 -0.038 0.000 2.340 297 R HA 0.264 4.604 4.340 -0.000 0.000 0.300 297 R C -0.181 176.104 176.300 -0.025 0.000 1.069 297 R CA -0.311 55.771 56.100 -0.031 0.000 0.984 297 R CB 0.727 31.012 30.300 -0.025 0.000 1.003 297 R HN 0.859 nan 8.270 nan 0.000 0.459 298 T N -1.332 113.209 114.554 -0.021 0.000 2.924 298 T HA 0.381 4.731 4.350 -0.000 0.000 0.291 298 T C -2.108 172.586 174.700 -0.010 0.000 1.045 298 T CA -2.045 60.046 62.100 -0.014 0.000 1.015 298 T CB 2.013 70.874 68.868 -0.011 0.000 1.103 298 T HN 0.376 nan 8.240 nan 0.000 0.496 299 P HA 0.238 nan 4.420 nan 0.000 0.261 299 P C -0.006 177.294 177.300 -0.001 0.000 1.650 299 P CA -0.168 62.929 63.100 -0.004 0.000 0.846 299 P CB -0.133 31.564 31.700 -0.004 0.000 1.758 300 R N -1.704 118.796 120.500 0.000 0.000 4.379 300 R HA 0.367 4.706 4.340 -0.000 0.000 0.112 300 R C 1.223 177.527 176.300 0.006 0.000 0.659 300 R CA 0.382 56.485 56.100 0.006 0.000 1.167 300 R CB -0.142 30.164 30.300 0.010 0.000 1.572 300 R HN 0.264 nan 8.270 nan 0.000 0.426 301 G N 0.442 109.243 108.800 0.002 0.000 3.453 301 G HA2 0.400 4.360 3.960 -0.000 0.000 0.165 301 G HA3 0.400 4.360 3.960 -0.000 0.000 0.165 301 G C -1.275 173.613 174.900 -0.019 0.000 1.220 301 G CA -0.399 44.698 45.100 -0.005 0.000 1.305 301 G HN -0.123 nan 8.290 nan 0.000 0.695 302 R N -0.251 120.233 120.500 -0.027 0.000 2.628 302 R HA 0.725 5.064 4.340 -0.000 0.000 0.288 302 R C -1.473 174.805 176.300 -0.036 0.000 0.980 302 R CA -0.477 55.597 56.100 -0.043 0.000 0.891 302 R CB 1.737 31.995 30.300 -0.070 0.000 1.188 302 R HN 0.350 nan 8.270 nan 0.000 0.450 303 V N 1.467 121.354 119.914 -0.046 0.000 2.656 303 V HA 0.678 4.798 4.120 -0.000 0.000 0.307 303 V C 0.187 176.224 176.094 -0.095 0.000 1.051 303 V CA -1.092 61.179 62.300 -0.049 0.000 0.893 303 V CB 1.905 33.706 31.823 -0.036 0.000 0.999 303 V HN 0.913 nan 8.190 nan 0.000 0.426 304 A N 2.672 125.411 122.820 -0.135 0.000 2.257 304 A HA 0.817 5.137 4.320 -0.000 0.000 0.289 304 A C 0.208 177.610 177.584 -0.304 0.000 1.095 304 A CA -0.148 51.740 52.037 -0.247 0.000 0.836 304 A CB 1.251 20.039 19.000 -0.353 0.000 1.111 304 A HN 0.829 nan 8.150 nan 0.000 0.497 305 T N -1.607 112.734 114.554 -0.355 0.000 2.942 305 T HA 0.433 4.783 4.350 -0.000 0.000 0.289 305 T C 1.017 175.504 174.700 -0.356 0.000 1.044 305 T CA 0.184 62.115 62.100 -0.281 0.000 1.023 305 T CB 1.049 69.811 68.868 -0.176 0.000 1.123 305 T HN 0.690 nan 8.240 nan 0.000 0.512 306 E N 2.065 122.166 120.200 -0.165 0.000 2.331 306 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 306 E C 1.653 178.243 176.600 -0.016 0.000 1.008 306 E CA 1.006 57.391 56.400 -0.025 0.000 0.843 306 E CB -0.373 29.352 29.700 0.043 0.000 0.761 306 E HN 0.404 nan 8.360 nan 0.000 0.507 307 L N 0.346 121.521 121.223 -0.079 0.000 2.162 307 L HA 0.265 4.605 4.340 -0.000 0.000 0.205 307 L C 2.249 179.085 176.870 -0.057 0.000 1.086 307 L CA 1.644 56.454 54.840 -0.050 0.000 0.778 307 L CB -0.922 41.091 42.059 -0.076 0.000 0.928 307 L HN 0.153 nan 8.230 nan 0.000 0.446 308 A N -0.865 121.860 122.820 -0.159 0.000 1.883 308 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 308 A C 2.129 179.664 177.584 -0.081 0.000 1.186 308 A CA 2.056 53.994 52.037 -0.164 0.000 0.624 308 A CB -1.081 17.746 19.000 -0.289 0.000 0.822 308 A HN 0.519 nan 8.150 nan 0.000 0.444 309 Y N -0.380 119.864 120.300 -0.094 0.000 2.128 309 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 309 Y C 2.531 178.393 175.900 -0.063 0.000 1.154 309 Y CA 1.269 59.276 58.100 -0.154 0.000 1.149 309 Y CB -0.906 37.524 38.460 -0.050 0.000 0.976 309 Y HN 0.341 nan 8.280 nan 0.000 0.505 310 R N -0.447 120.157 120.500 0.174 0.000 2.097 310 R HA -0.284 4.055 4.340 -0.000 0.000 0.236 310 R C 2.143 178.513 176.300 0.116 0.000 1.135 310 R CA 2.182 58.362 56.100 0.134 0.000 0.934 310 R CB -0.777 29.583 30.300 0.101 0.000 0.846 310 R HN 0.416 nan 8.270 nan 0.000 0.431 311 H N -0.067 119.006 119.070 0.004 0.000 2.492 311 H HA -0.093 4.463 4.556 -0.001 0.000 0.296 311 H C 1.514 176.845 175.328 0.006 0.000 1.095 311 H CA 1.794 57.837 56.048 -0.009 0.000 1.281 311 H CB 0.014 29.750 29.762 -0.043 0.000 1.374 311 H HN 0.252 nan 8.280 nan 0.000 0.545 312 L N -1.997 119.218 121.223 -0.014 0.000 2.638 312 L HA 0.274 4.614 4.340 -0.000 0.000 0.232 312 L C 1.156 178.122 176.870 0.161 0.000 1.099 312 L CA 0.352 55.175 54.840 -0.028 0.000 0.883 312 L CB 0.582 42.545 42.059 -0.159 0.000 1.136 312 L HN 0.458 nan 8.230 nan 0.000 0.492 313 G N -0.060 108.861 108.800 0.201 0.000 2.467 313 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.242 313 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.242 313 G C -0.757 174.404 174.900 0.436 0.000 1.127 313 G CA -0.606 44.646 45.100 0.254 0.000 0.924 313 G HN 0.075 nan 8.290 nan 0.000 0.499 314 Y N -1.079 119.233 120.300 0.021 0.000 2.499 314 Y HA 0.626 5.176 4.550 -0.001 0.000 0.347 314 Y C -1.964 173.913 175.900 -0.038 0.000 0.987 314 Y CA -3.194 54.883 58.100 -0.039 0.000 1.044 314 Y CB 1.568 39.959 38.460 -0.114 0.000 1.245 314 Y HN 0.065 nan 8.280 nan 0.000 0.461 315 P HA 0.181 nan 4.420 nan 0.000 0.275 315 P C -2.564 174.750 177.300 0.023 0.000 1.228 315 P CA -1.239 61.882 63.100 0.035 0.000 0.786 315 P CB 0.149 31.845 31.700 -0.007 0.000 0.927 316 P HA 0.104 nan 4.420 nan 0.000 0.268 316 P C -2.222 175.111 177.300 0.055 0.000 1.282 316 P CA -1.233 61.926 63.100 0.098 0.000 0.880 316 P CB -0.461 31.298 31.700 0.099 0.000 0.971 317 P HA 0.018 nan 4.420 nan 0.000 0.271 317 P C -0.565 176.767 177.300 0.054 0.000 1.380 317 P CA -0.089 63.022 63.100 0.018 0.000 0.992 317 P CB 0.391 32.078 31.700 -0.021 0.000 1.230 318 V N 0.000 119.938 119.914 0.039 0.000 2.409 318 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 318 V CA 0.000 62.323 62.300 0.039 0.000 1.235 318 V CB 0.000 31.843 31.823 0.033 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556