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 1cev_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKPISIIGVP MDLGQTRRGV DMGPSAMRYA GVIERLERLH YDIEDLGDIP DATA SEQUENCE IGKAERLHEQ GDSRLRNLKA VAEANEKLAA AVDQVVQRGR FPLVLGGDHS DATA SEQUENCE IAIGTLAGVA KHYERLGVIW YDAHGDVNTA ETSPSGNIHG MPLAASLGFG DATA SEQUENCE HPALTQIGGY SPKIKPEHVV LIGVRSLDEG EKKFIREKGI KIYTMHEVDR DATA SEQUENCE LGMTRVMEET IAYLKERTDG VHLSLDLDGL DPSDAPGVGT PVIGGLTYRE DATA SEQUENCE SHLAMEMLAE AQIITSAEFV EVNPILDERN KTASVAVALM GSLFGEKLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 0.333 120.833 120.400 0.165 0.000 2.126 2 K HA 0.746 5.066 4.320 0.000 0.000 0.257 2 K C -2.903 173.819 176.600 0.203 0.000 1.007 2 K CA -1.223 55.163 56.287 0.165 0.000 0.928 2 K CB 0.439 33.048 32.500 0.181 0.000 1.013 2 K HN 0.331 nan 8.250 nan 0.000 0.473 3 P HA 0.176 nan 4.420 nan 0.000 0.272 3 P C -0.644 176.733 177.300 0.128 0.000 1.240 3 P CA -0.204 62.977 63.100 0.134 0.000 0.791 3 P CB 0.463 32.214 31.700 0.085 0.000 0.978 4 I N 0.142 120.735 120.570 0.039 0.000 2.530 4 I HA 0.335 4.506 4.170 0.000 0.000 0.297 4 I C -0.147 175.974 176.117 0.008 0.000 1.011 4 I CA -0.402 60.893 61.300 -0.008 0.000 1.107 4 I CB 1.943 39.741 38.000 -0.336 0.000 1.285 4 I HN 0.119 nan 8.210 nan 0.000 0.436 5 S N 5.721 121.459 115.700 0.063 0.000 2.659 5 S HA 0.569 5.039 4.470 0.000 0.000 0.312 5 S C -0.373 174.256 174.600 0.049 0.000 1.114 5 S CA -0.485 57.740 58.200 0.042 0.000 1.063 5 S CB 1.029 64.260 63.200 0.052 0.000 0.996 5 S HN 0.327 nan 8.310 nan 0.000 0.478 6 I N 3.846 124.425 120.570 0.014 0.000 2.428 6 I HA 0.436 4.606 4.170 0.000 0.000 0.289 6 I C -0.517 175.619 176.117 0.032 0.000 1.019 6 I CA -0.367 60.946 61.300 0.022 0.000 1.351 6 I CB 0.915 38.906 38.000 -0.015 0.000 1.412 6 I HN 0.464 nan 8.210 nan 0.000 0.513 7 I N 4.646 125.245 120.570 0.048 0.000 2.499 7 I HA 0.405 4.575 4.170 0.000 0.000 0.288 7 I C 0.159 176.304 176.117 0.047 0.000 1.048 7 I CA -0.447 60.880 61.300 0.044 0.000 1.062 7 I CB 2.062 40.093 38.000 0.051 0.000 1.238 7 I HN 0.576 nan 8.210 nan 0.000 0.426 8 G N 4.850 113.672 108.800 0.037 0.000 2.388 8 G HA2 0.623 4.583 3.960 0.000 0.000 0.330 8 G HA3 0.623 4.583 3.960 0.000 0.000 0.330 8 G C -0.843 174.079 174.900 0.036 0.000 1.142 8 G CA -0.385 44.736 45.100 0.036 0.000 0.908 8 G HN 0.344 nan 8.290 nan 0.000 0.473 9 V N 3.426 123.362 119.914 0.037 0.000 2.380 9 V HA 0.270 4.390 4.120 0.000 0.000 0.268 9 V C -2.031 174.081 176.094 0.030 0.000 1.008 9 V CA -1.356 60.965 62.300 0.036 0.000 0.823 9 V CB 1.768 33.618 31.823 0.045 0.000 1.053 9 V HN 0.717 nan 8.190 nan 0.000 0.446 10 P HA 0.077 nan 4.420 nan 0.000 0.232 10 P C -0.122 177.189 177.300 0.020 0.000 1.738 10 P CA 0.180 63.291 63.100 0.019 0.000 0.948 10 P CB 0.257 31.967 31.700 0.017 0.000 1.943 11 M N 1.864 121.479 119.600 0.024 0.000 2.157 11 M HA 0.262 4.742 4.480 0.000 0.000 0.354 11 M C -0.611 175.703 176.300 0.024 0.000 1.170 11 M CA -0.027 55.291 55.300 0.030 0.000 1.060 11 M CB 0.822 33.448 32.600 0.044 0.000 1.615 11 M HN -0.209 nan 8.290 nan 0.000 0.460 12 D N 5.591 126.006 120.400 0.025 0.000 2.735 12 D HA 0.243 4.883 4.640 0.000 0.000 0.291 12 D C -0.847 175.478 176.300 0.043 0.000 1.205 12 D CA -0.100 53.912 54.000 0.019 0.000 0.777 12 D CB 0.239 41.042 40.800 0.005 0.000 1.234 12 D HN 0.675 nan 8.370 nan 0.000 0.520 13 L N 1.046 122.314 121.223 0.075 0.000 3.094 13 L HA 0.477 4.817 4.340 0.000 0.000 0.254 13 L C 1.347 178.287 176.870 0.117 0.000 1.298 13 L CA -0.580 54.308 54.840 0.080 0.000 1.050 13 L CB 0.867 42.960 42.059 0.058 0.000 1.420 13 L HN 0.194 nan 8.230 nan 0.000 0.548 14 G N -0.733 108.179 108.800 0.187 0.000 2.563 14 G HA2 0.035 3.995 3.960 0.000 0.000 0.283 14 G HA3 0.035 3.995 3.960 0.000 0.000 0.283 14 G C 0.530 175.483 174.900 0.088 0.000 1.309 14 G CA -0.220 45.006 45.100 0.209 0.000 1.022 14 G HN 0.294 nan 8.290 nan 0.000 0.501 15 Q N -1.281 118.549 119.800 0.051 0.000 2.061 15 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 15 Q C 1.145 177.168 176.000 0.038 0.000 0.984 15 Q CA 1.731 57.550 55.803 0.027 0.000 0.846 15 Q CB -0.212 28.533 28.738 0.012 0.000 0.902 15 Q HN 0.610 nan 8.270 nan 0.000 0.421 16 T N -1.604 112.982 114.554 0.054 0.000 2.863 16 T HA 0.538 4.888 4.350 0.000 0.000 0.285 16 T C -0.603 174.126 174.700 0.047 0.000 1.009 16 T CA -1.075 61.050 62.100 0.042 0.000 0.989 16 T CB 1.884 70.772 68.868 0.034 0.000 1.004 16 T HN 0.148 nan 8.240 nan 0.000 0.455 17 R N 0.892 121.410 120.500 0.030 0.000 2.734 17 R HA 0.271 4.611 4.340 0.000 0.000 0.266 17 R C 0.984 177.287 176.300 0.006 0.000 1.044 17 R CA -0.106 56.005 56.100 0.018 0.000 1.128 17 R CB 0.475 30.782 30.300 0.011 0.000 1.010 17 R HN 0.690 nan 8.270 nan 0.000 0.461 18 R N 0.428 120.919 120.500 -0.015 0.000 2.531 18 R HA 0.149 4.489 4.340 0.000 0.000 0.316 18 R C 0.790 177.073 176.300 -0.028 0.000 0.955 18 R CA 0.465 56.547 56.100 -0.029 0.000 1.120 18 R CB 1.257 31.514 30.300 -0.072 0.000 1.361 18 R HN 1.020 nan 8.270 nan 0.000 0.534 19 G N 1.261 110.048 108.800 -0.022 0.000 2.179 19 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 19 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 19 G C 0.937 175.822 174.900 -0.024 0.000 0.977 19 G CA 0.537 45.625 45.100 -0.020 0.000 0.641 19 G HN 0.245 nan 8.290 nan 0.000 0.533 20 V N -0.299 119.595 119.914 -0.034 0.000 3.078 20 V HA 0.017 4.137 4.120 0.000 0.000 0.265 20 V C 2.358 178.440 176.094 -0.019 0.000 1.122 20 V CA 2.154 64.434 62.300 -0.034 0.000 1.141 20 V CB -0.334 31.455 31.823 -0.057 0.000 0.735 20 V HN 0.560 nan 8.190 nan 0.000 0.498 21 D N 0.904 121.297 120.400 -0.012 0.000 2.218 21 D HA -0.241 4.399 4.640 0.000 0.000 0.204 21 D C 1.837 178.136 176.300 -0.002 0.000 0.976 21 D CA 1.498 55.497 54.000 -0.002 0.000 0.853 21 D CB -0.333 40.468 40.800 0.002 0.000 0.939 21 D HN 0.518 nan 8.370 nan 0.000 0.481 22 M N 0.515 120.110 119.600 -0.008 0.000 2.618 22 M HA 0.156 4.636 4.480 0.000 0.000 0.240 22 M C 2.134 178.429 176.300 -0.008 0.000 1.123 22 M CA 0.485 55.779 55.300 -0.010 0.000 1.060 22 M CB 0.195 32.782 32.600 -0.021 0.000 1.535 22 M HN 0.080 nan 8.290 nan 0.000 0.507 23 G N 2.276 111.073 108.800 -0.005 0.000 2.514 23 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 23 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 23 G C -1.013 173.895 174.900 0.012 0.000 1.198 23 G CA 0.806 45.907 45.100 0.001 0.000 0.780 23 G HN 0.326 nan 8.290 nan 0.000 0.565 24 P HA -0.129 nan 4.420 nan 0.000 0.215 24 P C 2.338 179.654 177.300 0.026 0.000 1.157 24 P CA 2.028 65.142 63.100 0.022 0.000 0.874 24 P CB -0.145 31.569 31.700 0.023 0.000 0.790 25 S N -1.043 114.672 115.700 0.025 0.000 2.368 25 S HA -0.187 4.283 4.470 0.000 0.000 0.225 25 S C 1.973 176.608 174.600 0.059 0.000 1.030 25 S CA 1.498 59.721 58.200 0.039 0.000 0.999 25 S CB -1.086 62.128 63.200 0.025 0.000 0.844 25 S HN 0.062 nan 8.310 nan 0.000 0.459 26 A N 1.500 124.334 122.820 0.024 0.000 1.877 26 A HA -0.013 4.307 4.320 0.000 0.000 0.216 26 A C 2.306 179.932 177.584 0.070 0.000 1.186 26 A CA 1.718 53.765 52.037 0.016 0.000 0.620 26 A CB -0.702 18.281 19.000 -0.028 0.000 0.822 26 A HN 0.641 nan 8.150 nan 0.000 0.443 27 M N -1.319 118.307 119.600 0.043 0.000 2.213 27 M HA -0.134 4.346 4.480 0.000 0.000 0.263 27 M C 2.370 178.690 176.300 0.033 0.000 1.062 27 M CA 1.332 56.650 55.300 0.030 0.000 1.105 27 M CB -0.278 32.325 32.600 0.005 0.000 1.385 27 M HN 0.359 nan 8.290 nan 0.000 0.417 28 R N -0.933 119.595 120.500 0.046 0.000 2.075 28 R HA -0.157 4.183 4.340 0.000 0.000 0.232 28 R C 2.155 178.490 176.300 0.058 0.000 1.126 28 R CA 1.482 57.601 56.100 0.032 0.000 0.963 28 R CB -0.473 29.846 30.300 0.031 0.000 0.858 28 R HN 0.324 nan 8.270 nan 0.000 0.435 29 Y N 1.114 121.399 120.300 -0.026 0.000 2.207 29 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 29 Y C 2.027 177.910 175.900 -0.028 0.000 1.156 29 Y CA 1.354 59.440 58.100 -0.024 0.000 1.182 29 Y CB -0.177 38.271 38.460 -0.019 0.000 0.979 29 Y HN 0.049 nan 8.280 nan 0.000 0.521 30 A N -0.329 122.608 122.820 0.194 0.000 2.239 30 A HA 0.258 4.578 4.320 0.000 0.000 0.209 30 A C 1.711 179.295 177.584 -0.000 0.000 1.171 30 A CA 0.937 53.034 52.037 0.101 0.000 0.768 30 A CB -1.424 17.621 19.000 0.075 0.000 0.790 30 A HN 0.978 nan 8.150 nan 0.000 0.478 31 G N -1.469 107.311 108.800 -0.033 0.000 2.204 31 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 31 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 31 G C 0.830 175.690 174.900 -0.067 0.000 1.062 31 G CA 0.661 45.724 45.100 -0.063 0.000 0.798 31 G HN 1.069 nan 8.290 nan 0.000 0.496 32 V N 0.339 120.211 119.914 -0.069 0.000 2.332 32 V HA -0.170 3.950 4.120 0.000 0.000 0.248 32 V C 2.621 178.642 176.094 -0.121 0.000 1.055 32 V CA 2.428 64.666 62.300 -0.103 0.000 1.038 32 V CB -0.318 31.439 31.823 -0.111 0.000 0.651 32 V HN 0.508 nan 8.190 nan 0.000 0.450 33 I N 0.259 120.769 120.570 -0.100 0.000 2.142 33 I HA -0.195 3.976 4.170 0.000 0.000 0.240 33 I C 2.570 178.630 176.117 -0.095 0.000 1.078 33 I CA 1.960 63.200 61.300 -0.101 0.000 1.343 33 I CB -1.536 36.420 38.000 -0.073 0.000 1.046 33 I HN 0.391 nan 8.210 nan 0.000 0.405 34 E N 0.354 120.506 120.200 -0.080 0.000 2.085 34 E HA -0.240 4.111 4.350 0.000 0.000 0.194 34 E C 2.230 178.785 176.600 -0.075 0.000 0.994 34 E CA 1.110 57.467 56.400 -0.071 0.000 0.801 34 E CB -0.343 29.317 29.700 -0.067 0.000 0.743 34 E HN 0.214 nan 8.360 nan 0.000 0.453 35 R N 0.583 121.035 120.500 -0.080 0.000 2.083 35 R HA -0.070 4.270 4.340 0.000 0.000 0.237 35 R C 2.028 178.279 176.300 -0.083 0.000 1.137 35 R CA 1.366 57.422 56.100 -0.074 0.000 0.951 35 R CB -0.559 29.697 30.300 -0.074 0.000 0.851 35 R HN 0.224 nan 8.270 nan 0.000 0.434 36 L N -0.119 121.028 121.223 -0.127 0.000 2.156 36 L HA -0.064 4.276 4.340 0.000 0.000 0.208 36 L C 2.254 179.104 176.870 -0.033 0.000 1.095 36 L CA 1.375 56.124 54.840 -0.153 0.000 0.770 36 L CB -0.480 41.353 42.059 -0.378 0.000 0.914 36 L HN 0.300 nan 8.230 nan 0.000 0.439 37 E N 0.308 120.472 120.200 -0.060 0.000 2.077 37 E HA -0.205 4.145 4.350 0.000 0.000 0.193 37 E C 2.300 178.843 176.600 -0.094 0.000 0.989 37 E CA 0.938 57.315 56.400 -0.038 0.000 0.800 37 E CB -0.045 29.631 29.700 -0.041 0.000 0.746 37 E HN 0.407 nan 8.360 nan 0.000 0.452 38 R N 0.405 120.829 120.500 -0.126 0.000 2.152 38 R HA -0.077 4.264 4.340 0.000 0.000 0.232 38 R C 2.030 178.052 176.300 -0.464 0.000 1.117 38 R CA 0.735 56.703 56.100 -0.220 0.000 0.981 38 R CB -0.166 30.053 30.300 -0.134 0.000 0.870 38 R HN 0.198 nan 8.270 nan 0.000 0.451 39 L N -0.349 120.713 121.223 -0.268 0.000 2.599 39 L HA 0.049 4.389 4.340 0.000 0.000 0.230 39 L C -0.297 176.364 176.870 -0.348 0.000 1.141 39 L CA 0.334 55.032 54.840 -0.237 0.000 0.877 39 L CB -0.488 41.659 42.059 0.147 0.000 1.009 39 L HN 0.410 nan 8.230 nan 0.000 0.447 40 H N -4.512 114.541 119.070 -0.027 0.000 2.976 40 H HA -0.183 4.373 4.556 0.000 0.000 0.273 40 H C -0.499 174.735 175.328 -0.156 0.000 1.259 40 H CA 0.061 56.051 56.048 -0.097 0.000 1.122 40 H CB -2.446 27.236 29.762 -0.134 0.000 1.298 40 H HN 0.244 nan 8.280 nan 0.000 0.379 41 Y N 0.851 121.132 120.300 -0.031 0.000 2.335 41 Y HA 0.249 4.799 4.550 0.000 0.000 0.323 41 Y C 0.877 176.744 175.900 -0.055 0.000 1.224 41 Y CA -0.582 57.480 58.100 -0.063 0.000 1.241 41 Y CB 0.779 39.137 38.460 -0.170 0.000 1.235 41 Y HN 0.216 nan 8.280 nan 0.000 0.492 42 D N 3.762 124.240 120.400 0.131 0.000 2.380 42 D HA 0.239 4.880 4.640 0.000 0.000 0.230 42 D C -1.092 175.240 176.300 0.054 0.000 1.154 42 D CA -0.007 54.033 54.000 0.066 0.000 0.859 42 D CB 0.097 40.928 40.800 0.052 0.000 1.045 42 D HN 0.546 nan 8.370 nan 0.000 0.495 43 I N 2.239 122.816 120.570 0.011 0.000 2.647 43 I HA 0.448 4.619 4.170 0.000 0.000 0.295 43 I C -1.226 174.873 176.117 -0.029 0.000 1.078 43 I CA -0.732 60.545 61.300 -0.037 0.000 1.048 43 I CB 1.813 39.744 38.000 -0.116 0.000 1.239 43 I HN 0.441 nan 8.210 nan 0.000 0.421 44 E N 4.660 124.845 120.200 -0.026 0.000 2.369 44 E HA 0.410 4.761 4.350 0.000 0.000 0.270 44 E C -1.770 174.819 176.600 -0.018 0.000 0.909 44 E CA -0.894 55.497 56.400 -0.015 0.000 0.775 44 E CB 2.264 31.964 29.700 0.000 0.000 1.270 44 E HN 0.347 nan 8.360 nan 0.000 0.445 45 D N 2.562 122.954 120.400 -0.014 0.000 2.441 45 D HA 0.193 4.833 4.640 0.000 0.000 0.231 45 D C 0.443 176.744 176.300 0.002 0.000 1.073 45 D CA -0.518 53.477 54.000 -0.009 0.000 0.850 45 D CB 1.210 42.001 40.800 -0.015 0.000 1.062 45 D HN 0.589 nan 8.370 nan 0.000 0.524 46 L N 2.850 124.079 121.223 0.010 0.000 2.551 46 L HA 0.165 4.505 4.340 0.000 0.000 0.228 46 L C 1.573 178.452 176.870 0.015 0.000 1.153 46 L CA 0.640 55.489 54.840 0.015 0.000 0.851 46 L CB -0.659 41.413 42.059 0.021 0.000 0.959 46 L HN 0.681 nan 8.230 nan 0.000 0.451 47 G N -0.145 108.663 108.800 0.014 0.000 2.482 47 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 47 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 47 G C -1.248 173.664 174.900 0.020 0.000 1.271 47 G CA -0.572 44.537 45.100 0.015 0.000 0.944 47 G HN 0.120 nan 8.290 nan 0.000 0.568 48 D N 0.133 120.545 120.400 0.020 0.000 2.342 48 D HA 0.608 5.248 4.640 0.000 0.000 0.243 48 D C 0.386 176.701 176.300 0.024 0.000 1.019 48 D CA -0.511 53.503 54.000 0.023 0.000 0.864 48 D CB 1.461 42.274 40.800 0.021 0.000 1.315 48 D HN 0.422 nan 8.370 nan 0.000 0.468 49 I N 3.038 123.625 120.570 0.028 0.000 2.496 49 I HA 0.148 4.318 4.170 0.000 0.000 0.285 49 I C -1.896 174.236 176.117 0.025 0.000 1.080 49 I CA -1.848 59.469 61.300 0.028 0.000 1.404 49 I CB 0.366 38.386 38.000 0.033 0.000 1.403 49 I HN 0.024 nan 8.210 nan 0.000 0.539 50 P HA 0.263 nan 4.420 nan 0.000 0.276 50 P C -0.873 176.439 177.300 0.021 0.000 1.230 50 P CA -0.185 62.927 63.100 0.020 0.000 0.776 50 P CB 1.258 32.969 31.700 0.018 0.000 0.888 51 I N 2.161 122.743 120.570 0.020 0.000 2.406 51 I HA 0.323 4.493 4.170 0.000 0.000 0.290 51 I C 1.168 177.295 176.117 0.017 0.000 0.999 51 I CA -0.599 60.713 61.300 0.020 0.000 1.124 51 I CB 1.218 39.231 38.000 0.022 0.000 1.289 51 I HN 0.383 nan 8.210 nan 0.000 0.441 52 G N 5.307 114.116 108.800 0.016 0.000 2.569 52 G HA2 0.282 4.242 3.960 0.000 0.000 0.249 52 G HA3 0.282 4.242 3.960 0.000 0.000 0.249 52 G C 0.118 175.025 174.900 0.012 0.000 1.216 52 G CA -0.563 44.544 45.100 0.012 0.000 0.845 52 G HN 0.747 nan 8.290 nan 0.000 0.568 53 K N -0.186 120.220 120.400 0.010 0.000 2.276 53 K HA 0.573 4.893 4.320 0.000 0.000 0.259 53 K C 0.209 176.815 176.600 0.009 0.000 1.001 53 K CA -0.220 56.073 56.287 0.010 0.000 0.927 53 K CB 0.789 33.295 32.500 0.010 0.000 0.969 53 K HN 0.450 nan 8.250 nan 0.000 0.490 54 A N 1.750 124.577 122.820 0.011 0.000 2.302 54 A HA 0.149 4.469 4.320 0.000 0.000 0.285 54 A C -0.245 177.343 177.584 0.007 0.000 1.105 54 A CA -0.847 51.196 52.037 0.010 0.000 0.816 54 A CB 0.121 19.131 19.000 0.016 0.000 1.067 54 A HN 0.870 nan 8.150 nan 0.000 0.489 55 E N 1.028 121.229 120.200 0.002 0.000 2.398 55 E HA 0.164 4.514 4.350 0.000 0.000 0.263 55 E C 0.211 176.816 176.600 0.008 0.000 1.046 55 E CA -0.248 56.152 56.400 -0.000 0.000 0.908 55 E CB 0.899 30.593 29.700 -0.010 0.000 0.963 55 E HN 0.643 nan 8.360 nan 0.000 0.431 56 R N 1.646 122.154 120.500 0.014 0.000 2.062 56 R HA 0.147 4.488 4.340 0.000 0.000 0.218 56 R C 1.083 177.400 176.300 0.029 0.000 1.161 56 R CA 1.182 57.296 56.100 0.023 0.000 0.994 56 R CB 0.031 30.349 30.300 0.031 0.000 0.888 56 R HN 0.687 nan 8.270 nan 0.000 0.442 57 L N -3.593 117.654 121.223 0.040 0.000 1.261 57 L HA 0.098 4.439 4.340 0.000 0.000 0.053 57 L C -0.708 176.209 176.870 0.078 0.000 1.547 57 L CA 0.242 55.113 54.840 0.051 0.000 1.104 57 L CB -0.227 41.867 42.059 0.058 0.000 2.208 57 L HN 0.218 nan 8.230 nan 0.000 0.434 58 H N 2.307 121.377 119.070 -0.001 0.000 3.268 58 H HA 0.584 5.140 4.556 0.000 0.000 0.213 58 H C -0.515 174.812 175.328 -0.001 0.000 1.858 58 H CA 0.748 56.795 56.048 -0.001 0.000 1.386 58 H CB -0.285 29.477 29.762 -0.000 0.000 1.734 58 H HN 0.436 nan 8.280 nan 0.000 0.612 59 E N 0.007 120.125 120.200 -0.137 0.000 2.460 59 E HA 0.165 4.515 4.350 0.000 0.000 0.277 59 E C -0.557 175.976 176.600 -0.111 0.000 1.010 59 E CA -1.126 55.189 56.400 -0.142 0.000 0.838 59 E CB 1.013 30.676 29.700 -0.061 0.000 1.448 59 E HN 0.186 nan 8.360 nan 0.000 0.462 60 Q N 1.072 120.820 119.800 -0.087 0.000 2.780 60 Q HA 0.233 4.573 4.340 0.000 0.000 0.234 60 Q C -0.171 175.799 176.000 -0.049 0.000 1.355 60 Q CA 0.041 55.806 55.803 -0.064 0.000 0.919 60 Q CB 0.134 28.840 28.738 -0.053 0.000 1.645 60 Q HN 0.551 nan 8.270 nan 0.000 0.568 61 G N 0.571 109.344 108.800 -0.044 0.000 2.552 61 G HA2 0.443 4.403 3.960 0.000 0.000 0.324 61 G HA3 0.443 4.403 3.960 0.000 0.000 0.324 61 G C -1.068 173.810 174.900 -0.037 0.000 1.217 61 G CA -0.322 44.756 45.100 -0.037 0.000 0.989 61 G HN 0.299 nan 8.290 nan 0.000 0.490 62 D N -1.333 119.042 120.400 -0.042 0.000 2.736 62 D HA 0.333 4.973 4.640 0.000 0.000 0.243 62 D C 0.842 177.117 176.300 -0.041 0.000 1.304 62 D CA -0.540 53.433 54.000 -0.044 0.000 0.934 62 D CB 1.841 42.600 40.800 -0.069 0.000 1.382 62 D HN 0.079 nan 8.370 nan 0.000 0.571 63 S N 2.382 118.064 115.700 -0.029 0.000 2.515 63 S HA -0.010 4.460 4.470 0.000 0.000 0.231 63 S C 1.613 176.193 174.600 -0.033 0.000 0.987 63 S CA 0.491 58.675 58.200 -0.026 0.000 0.936 63 S CB 0.257 63.448 63.200 -0.015 0.000 0.766 63 S HN 0.458 nan 8.310 nan 0.000 0.528 64 R N 0.124 120.602 120.500 -0.036 0.000 2.237 64 R HA 0.307 4.647 4.340 0.000 0.000 0.195 64 R C -0.167 176.098 176.300 -0.058 0.000 0.956 64 R CA 0.479 56.557 56.100 -0.037 0.000 1.029 64 R CB 0.223 30.512 30.300 -0.019 0.000 0.972 64 R HN 0.296 nan 8.270 nan 0.000 0.493 65 L N 2.498 123.676 121.223 -0.075 0.000 2.534 65 L HA 0.322 4.662 4.340 0.000 0.000 0.259 65 L C -0.721 176.095 176.870 -0.090 0.000 1.108 65 L CA -0.749 54.031 54.840 -0.100 0.000 0.905 65 L CB 1.492 43.459 42.059 -0.154 0.000 1.138 65 L HN -0.166 nan 8.230 nan 0.000 0.475 66 R N 3.113 123.567 120.500 -0.077 0.000 2.502 66 R HA 0.054 4.394 4.340 0.000 0.000 0.292 66 R C 0.412 176.684 176.300 -0.047 0.000 0.998 66 R CA 0.005 56.072 56.100 -0.055 0.000 1.056 66 R CB -0.073 30.197 30.300 -0.050 0.000 0.939 66 R HN 0.578 nan 8.270 nan 0.000 0.411 67 N N 1.354 120.032 118.700 -0.037 0.000 2.727 67 N HA -0.223 4.517 4.740 0.000 0.000 0.249 67 N C 0.950 176.437 175.510 -0.037 0.000 1.048 67 N CA 0.585 53.620 53.050 -0.026 0.000 0.714 67 N CB -0.684 37.801 38.487 -0.004 0.000 0.959 67 N HN 0.452 nan 8.380 nan 0.000 0.544 68 L N 0.874 122.056 121.223 -0.067 0.000 2.013 68 L HA -0.143 4.197 4.340 0.000 0.000 0.212 68 L C 2.367 179.201 176.870 -0.060 0.000 1.073 68 L CA 2.349 57.135 54.840 -0.091 0.000 0.753 68 L CB -0.428 41.528 42.059 -0.173 0.000 0.890 68 L HN 0.329 nan 8.230 nan 0.000 0.432 69 K N -0.903 119.468 120.400 -0.048 0.000 2.002 69 K HA -0.178 4.142 4.320 0.000 0.000 0.209 69 K C 2.028 178.621 176.600 -0.010 0.000 1.048 69 K CA 1.542 57.814 56.287 -0.025 0.000 0.930 69 K CB -0.366 32.121 32.500 -0.021 0.000 0.714 69 K HN 0.445 nan 8.250 nan 0.000 0.438 70 A N 0.571 123.386 122.820 -0.007 0.000 1.908 70 A HA -0.127 4.193 4.320 0.000 0.000 0.218 70 A C 2.274 179.864 177.584 0.010 0.000 1.181 70 A CA 1.780 53.819 52.037 0.004 0.000 0.627 70 A CB -0.735 18.268 19.000 0.006 0.000 0.818 70 A HN 0.203 nan 8.150 nan 0.000 0.445 71 V N -0.249 119.669 119.914 0.007 0.000 2.295 71 V HA -0.248 3.872 4.120 0.000 0.000 0.246 71 V C 3.067 179.172 176.094 0.018 0.000 1.049 71 V CA 2.028 64.339 62.300 0.017 0.000 1.024 71 V CB -1.201 30.629 31.823 0.012 0.000 0.648 71 V HN 0.631 nan 8.190 nan 0.000 0.447 72 A N -0.423 122.401 122.820 0.006 0.000 1.877 72 A HA -0.234 4.086 4.320 0.000 0.000 0.216 72 A C 2.159 179.754 177.584 0.018 0.000 1.186 72 A CA 1.855 53.899 52.037 0.012 0.000 0.620 72 A CB -0.479 18.526 19.000 0.008 0.000 0.822 72 A HN 0.632 nan 8.150 nan 0.000 0.443 73 E N -0.205 120.004 120.200 0.015 0.000 2.077 73 E HA -0.114 4.236 4.350 0.000 0.000 0.193 73 E C 2.314 178.928 176.600 0.023 0.000 0.989 73 E CA 0.942 57.353 56.400 0.018 0.000 0.800 73 E CB -0.297 29.411 29.700 0.014 0.000 0.746 73 E HN 0.616 nan 8.360 nan 0.000 0.452 74 A N 1.823 124.657 122.820 0.025 0.000 1.902 74 A HA -0.184 4.136 4.320 0.000 0.000 0.217 74 A C 1.931 179.537 177.584 0.035 0.000 1.181 74 A CA 1.258 53.313 52.037 0.030 0.000 0.623 74 A CB -0.397 18.622 19.000 0.032 0.000 0.818 74 A HN 0.133 nan 8.150 nan 0.000 0.443 75 N N -0.579 118.142 118.700 0.036 0.000 2.309 75 N HA -0.139 4.601 4.740 0.000 0.000 0.182 75 N C 1.709 177.241 175.510 0.037 0.000 1.018 75 N CA 1.434 54.508 53.050 0.040 0.000 0.876 75 N CB -0.131 38.379 38.487 0.039 0.000 0.972 75 N HN 0.590 nan 8.380 nan 0.000 0.434 76 E N 1.516 121.736 120.200 0.033 0.000 2.072 76 E HA -0.056 4.294 4.350 0.000 0.000 0.191 76 E C 1.646 178.270 176.600 0.040 0.000 0.985 76 E CA 1.248 57.669 56.400 0.035 0.000 0.801 76 E CB 0.118 29.836 29.700 0.030 0.000 0.750 76 E HN 0.254 nan 8.360 nan 0.000 0.452 77 K N -0.161 120.261 120.400 0.036 0.000 2.057 77 K HA -0.128 4.193 4.320 0.000 0.000 0.206 77 K C 2.148 178.773 176.600 0.042 0.000 1.050 77 K CA 1.131 57.440 56.287 0.037 0.000 0.935 77 K CB -0.291 32.229 32.500 0.032 0.000 0.715 77 K HN 0.139 nan 8.250 nan 0.000 0.439 78 L N 1.458 122.708 121.223 0.043 0.000 2.046 78 L HA -0.125 4.215 4.340 0.000 0.000 0.208 78 L C 2.257 179.159 176.870 0.053 0.000 1.077 78 L CA 1.803 56.672 54.840 0.048 0.000 0.747 78 L CB -0.734 41.355 42.059 0.050 0.000 0.896 78 L HN 0.125 nan 8.230 nan 0.000 0.432 79 A N -0.313 122.541 122.820 0.056 0.000 1.908 79 A HA -0.158 4.162 4.320 0.000 0.000 0.218 79 A C 2.473 180.108 177.584 0.084 0.000 1.181 79 A CA 2.149 54.229 52.037 0.072 0.000 0.627 79 A CB -1.274 17.769 19.000 0.072 0.000 0.818 79 A HN 0.617 nan 8.150 nan 0.000 0.445 80 A N -0.233 122.629 122.820 0.070 0.000 1.877 80 A HA 0.158 4.478 4.320 0.000 0.000 0.216 80 A C 2.547 180.169 177.584 0.063 0.000 1.186 80 A CA 2.240 54.317 52.037 0.068 0.000 0.620 80 A CB -1.130 17.902 19.000 0.053 0.000 0.822 80 A HN 1.117 nan 8.150 nan 0.000 0.443 81 A N -0.627 122.225 122.820 0.053 0.000 1.902 81 A HA -0.023 4.298 4.320 0.000 0.000 0.217 81 A C 2.248 179.860 177.584 0.046 0.000 1.181 81 A CA 1.882 53.947 52.037 0.046 0.000 0.623 81 A CB -0.980 18.045 19.000 0.041 0.000 0.818 81 A HN 0.402 nan 8.150 nan 0.000 0.443 82 V N 0.626 120.571 119.914 0.052 0.000 2.343 82 V HA -0.242 3.878 4.120 0.000 0.000 0.247 82 V C 2.440 178.559 176.094 0.042 0.000 1.051 82 V CA 2.364 64.690 62.300 0.043 0.000 1.036 82 V CB -0.775 31.074 31.823 0.044 0.000 0.654 82 V HN 0.677 nan 8.190 nan 0.000 0.451 83 D N -0.307 120.149 120.400 0.094 0.000 2.116 83 D HA -0.238 4.402 4.640 0.000 0.000 0.193 83 D C 2.185 178.537 176.300 0.087 0.000 0.998 83 D CA 1.654 55.755 54.000 0.168 0.000 0.836 83 D CB -0.081 40.834 40.800 0.192 0.000 0.951 83 D HN 0.335 nan 8.370 nan 0.000 0.449 84 Q N -0.172 119.666 119.800 0.063 0.000 2.124 84 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 84 Q C 2.293 178.300 176.000 0.012 0.000 0.977 84 Q CA 0.787 56.615 55.803 0.041 0.000 0.850 84 Q CB -0.432 28.329 28.738 0.040 0.000 0.901 84 Q HN 0.226 nan 8.270 nan 0.000 0.429 85 V N -0.723 119.194 119.914 0.005 0.000 2.343 85 V HA -0.236 3.884 4.120 0.000 0.000 0.247 85 V C 2.171 178.241 176.094 -0.039 0.000 1.051 85 V CA 1.612 63.911 62.300 -0.001 0.000 1.036 85 V CB -0.578 31.253 31.823 0.013 0.000 0.654 85 V HN 0.182 nan 8.190 nan 0.000 0.451 86 V N -0.551 119.293 119.914 -0.118 0.000 2.358 86 V HA -0.252 3.868 4.120 0.000 0.000 0.246 86 V C 2.577 178.537 176.094 -0.222 0.000 1.047 86 V CA 1.693 63.840 62.300 -0.255 0.000 1.035 86 V CB -0.741 30.718 31.823 -0.606 0.000 0.658 86 V HN 0.530 nan 8.190 nan 0.000 0.452 87 Q N 0.371 120.087 119.800 -0.141 0.000 2.112 87 Q HA -0.216 4.125 4.340 0.000 0.000 0.206 87 Q C 2.259 178.252 176.000 -0.012 0.000 0.987 87 Q CA 1.535 57.327 55.803 -0.018 0.000 0.858 87 Q CB -0.387 28.378 28.738 0.045 0.000 0.905 87 Q HN 0.620 nan 8.270 nan 0.000 0.420 88 R N -0.384 120.111 120.500 -0.009 0.000 2.339 88 R HA 0.047 4.387 4.340 0.000 0.000 0.199 88 R C 1.045 177.352 176.300 0.012 0.000 1.018 88 R CA 0.576 56.681 56.100 0.008 0.000 1.036 88 R CB -0.042 30.268 30.300 0.016 0.000 0.899 88 R HN 0.401 nan 8.270 nan 0.000 0.473 89 G N 1.908 110.707 108.800 -0.001 0.000 2.176 89 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 89 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 89 G C -0.101 174.834 174.900 0.059 0.000 1.024 89 G CA 0.126 45.238 45.100 0.020 0.000 0.755 89 G HN 0.312 nan 8.290 nan 0.000 0.507 90 R N -1.240 119.295 120.500 0.058 0.000 2.720 90 R HA 0.630 4.970 4.340 0.000 0.000 0.272 90 R C -0.474 175.922 176.300 0.160 0.000 0.991 90 R CA -0.997 55.170 56.100 0.112 0.000 1.010 90 R CB 1.124 31.475 30.300 0.085 0.000 1.141 90 R HN 0.150 nan 8.270 nan 0.000 0.494 91 F N 4.742 124.732 119.950 0.068 0.000 2.421 91 F HA 0.292 4.819 4.527 0.000 0.000 0.358 91 F C -2.011 173.836 175.800 0.079 0.000 1.115 91 F CA -2.573 55.488 58.000 0.102 0.000 1.160 91 F CB 0.876 39.968 39.000 0.153 0.000 1.123 91 F HN 0.269 nan 8.300 nan 0.000 0.508 92 P HA 0.173 nan 4.420 nan 0.000 0.287 92 P C -1.248 176.147 177.300 0.158 0.000 1.281 92 P CA -0.340 62.788 63.100 0.046 0.000 0.781 92 P CB 1.787 33.463 31.700 -0.039 0.000 0.903 93 L N 6.014 127.408 121.223 0.286 0.000 2.353 93 L HA 0.303 4.643 4.340 0.000 0.000 0.270 93 L C -0.907 176.083 176.870 0.201 0.000 1.003 93 L CA -0.696 54.353 54.840 0.349 0.000 0.862 93 L CB 1.255 43.500 42.059 0.310 0.000 1.221 93 L HN 0.041 nan 8.230 nan 0.000 0.430 94 V N 5.991 126.024 119.914 0.197 0.000 2.465 94 V HA 0.416 4.536 4.120 0.000 0.000 0.279 94 V C 0.272 176.449 176.094 0.139 0.000 1.045 94 V CA -0.502 61.881 62.300 0.139 0.000 0.938 94 V CB 1.322 33.219 31.823 0.122 0.000 0.986 94 V HN 0.551 nan 8.190 nan 0.000 0.467 95 L N 4.421 125.702 121.223 0.097 0.000 2.325 95 L HA 0.936 5.277 4.340 0.000 0.000 0.278 95 L C 0.611 177.513 176.870 0.055 0.000 1.023 95 L CA -0.115 54.775 54.840 0.084 0.000 0.811 95 L CB 1.763 43.855 42.059 0.055 0.000 1.249 95 L HN 0.819 nan 8.230 nan 0.000 0.431 96 G N 0.617 109.439 108.800 0.037 0.000 2.749 96 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 96 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 96 G C -0.514 174.386 174.900 0.000 0.000 1.352 96 G CA 0.125 45.236 45.100 0.018 0.000 0.789 96 G HN 0.710 nan 8.290 nan 0.000 0.509 97 G N -1.089 107.712 108.800 0.001 0.000 3.374 97 G HA2 0.426 4.386 3.960 0.000 0.000 0.200 97 G HA3 0.426 4.386 3.960 0.000 0.000 0.200 97 G C -0.522 174.368 174.900 -0.016 0.000 1.801 97 G CA -0.128 44.966 45.100 -0.011 0.000 0.842 97 G HN 0.508 nan 8.290 nan 0.000 0.688 98 D N -0.120 120.282 120.400 0.004 0.000 2.548 98 D HA -0.014 4.626 4.640 0.000 0.000 0.231 98 D C 0.802 177.171 176.300 0.116 0.000 1.142 98 D CA 0.532 54.555 54.000 0.039 0.000 0.866 98 D CB 0.673 41.535 40.800 0.103 0.000 1.190 98 D HN 0.506 nan 8.370 nan 0.000 0.469 99 H N 0.607 119.707 119.070 0.051 0.000 2.559 99 H HA -0.043 4.513 4.556 0.000 0.000 0.273 99 H C 1.449 176.868 175.328 0.152 0.000 1.000 99 H CA 0.205 56.298 56.048 0.074 0.000 1.195 99 H CB 0.513 30.333 29.762 0.096 0.000 1.368 99 H HN 0.222 nan 8.280 nan 0.000 0.592 100 S N 0.640 116.508 115.700 0.280 0.000 2.419 100 S HA -0.171 4.299 4.470 0.000 0.000 0.235 100 S C 2.094 176.799 174.600 0.176 0.000 1.019 100 S CA 1.207 59.529 58.200 0.202 0.000 0.982 100 S CB -0.268 63.025 63.200 0.155 0.000 0.789 100 S HN 0.635 nan 8.310 nan 0.000 0.490 101 I N -0.156 120.515 120.570 0.170 0.000 2.850 101 I HA -0.008 4.162 4.170 0.000 0.000 0.266 101 I C 2.128 178.339 176.117 0.158 0.000 1.257 101 I CA 0.904 62.284 61.300 0.133 0.000 1.465 101 I CB -0.496 37.563 38.000 0.100 0.000 1.091 101 I HN 0.170 nan 8.210 nan 0.000 0.467 102 A N 2.081 125.048 122.820 0.245 0.000 2.019 102 A HA -0.070 4.250 4.320 0.000 0.000 0.219 102 A C 2.258 179.959 177.584 0.194 0.000 1.164 102 A CA 1.555 53.758 52.037 0.277 0.000 0.644 102 A CB -0.774 18.492 19.000 0.444 0.000 0.805 102 A HN 0.580 nan 8.150 nan 0.000 0.449 103 I N -0.429 120.236 120.570 0.157 0.000 2.179 103 I HA -0.216 3.954 4.170 0.000 0.000 0.242 103 I C 2.711 178.855 176.117 0.046 0.000 1.088 103 I CA 1.270 62.620 61.300 0.083 0.000 1.357 103 I CB -0.651 37.386 38.000 0.060 0.000 1.051 103 I HN 0.388 nan 8.210 nan 0.000 0.409 104 G N 0.159 108.993 108.800 0.058 0.000 2.404 104 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 104 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 104 G C 1.657 176.580 174.900 0.039 0.000 1.174 104 G CA 1.283 46.411 45.100 0.045 0.000 0.780 104 G HN 0.289 nan 8.290 nan 0.000 0.537 105 T N 1.494 116.070 114.554 0.038 0.000 2.708 105 T HA -0.059 4.291 4.350 0.000 0.000 0.266 105 T C 2.414 177.059 174.700 -0.091 0.000 1.037 105 T CA 0.974 63.066 62.100 -0.012 0.000 1.146 105 T CB -0.233 68.636 68.868 0.002 0.000 0.865 105 T HN 0.124 nan 8.240 nan 0.000 0.435 106 L N 0.616 121.784 121.223 -0.091 0.000 2.141 106 L HA -0.023 4.317 4.340 0.000 0.000 0.209 106 L C 2.994 179.877 176.870 0.021 0.000 1.094 106 L CA 0.931 55.719 54.840 -0.085 0.000 0.763 106 L CB -0.597 41.455 42.059 -0.011 0.000 0.908 106 L HN 0.251 nan 8.230 nan 0.000 0.437 107 A N 0.134 122.959 122.820 0.009 0.000 1.902 107 A HA -0.131 4.189 4.320 0.000 0.000 0.217 107 A C 2.360 180.069 177.584 0.207 0.000 1.181 107 A CA 1.786 53.835 52.037 0.021 0.000 0.623 107 A CB -1.107 17.875 19.000 -0.031 0.000 0.818 107 A HN 0.437 nan 8.150 nan 0.000 0.443 108 G N -1.207 107.682 108.800 0.149 0.000 2.430 108 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 108 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 108 G C 1.399 176.458 174.900 0.265 0.000 1.146 108 G CA 1.109 46.324 45.100 0.190 0.000 0.793 108 G HN 0.304 nan 8.290 nan 0.000 0.537 109 V N 1.265 121.298 119.914 0.198 0.000 2.341 109 V HA 0.069 4.189 4.120 0.000 0.000 0.240 109 V C 3.247 179.596 176.094 0.425 0.000 1.035 109 V CA 1.565 64.018 62.300 0.254 0.000 1.033 109 V CB -0.799 31.048 31.823 0.040 0.000 0.678 109 V HN 0.398 nan 8.190 nan 0.000 0.464 110 A N 1.682 124.692 122.820 0.316 0.000 1.915 110 A HA -0.364 3.956 4.320 0.000 0.000 0.220 110 A C 2.166 179.943 177.584 0.322 0.000 1.198 110 A CA 2.944 55.192 52.037 0.351 0.000 0.647 110 A CB -0.793 18.400 19.000 0.322 0.000 0.825 110 A HN 0.770 nan 8.150 nan 0.000 0.456 111 K N -1.191 119.323 120.400 0.190 0.000 2.362 111 K HA -0.209 4.111 4.320 0.000 0.000 0.202 111 K C 1.084 177.528 176.600 -0.260 0.000 1.045 111 K CA 1.958 58.106 56.287 -0.232 0.000 0.936 111 K CB -0.554 31.627 32.500 -0.532 0.000 0.747 111 K HN 0.665 nan 8.250 nan 0.000 0.467 112 H N -1.253 117.811 119.070 -0.009 0.000 2.539 112 H HA 0.217 4.773 4.556 0.000 0.000 0.269 112 H C -0.782 174.269 175.328 -0.461 0.000 0.980 112 H CA 0.074 55.991 56.048 -0.220 0.000 1.152 112 H CB 0.113 29.704 29.762 -0.285 0.000 1.407 112 H HN 0.141 nan 8.280 nan 0.000 0.564 113 Y N -0.786 119.563 120.300 0.081 0.000 2.512 113 Y HA 0.200 4.750 4.550 0.000 0.000 0.348 113 Y C 0.953 176.875 175.900 0.037 0.000 0.990 113 Y CA -1.020 57.116 58.100 0.060 0.000 1.033 113 Y CB 1.787 40.289 38.460 0.071 0.000 1.259 113 Y HN -0.017 nan 8.280 nan 0.000 0.461 114 E N 1.311 121.613 120.200 0.170 0.000 2.046 114 E HA -0.046 4.304 4.350 0.000 0.000 0.190 114 E C -0.083 176.593 176.600 0.126 0.000 0.982 114 E CA 1.044 57.508 56.400 0.106 0.000 0.800 114 E CB 0.179 29.919 29.700 0.068 0.000 0.756 114 E HN 0.403 nan 8.360 nan 0.000 0.449 115 R N 0.817 121.382 120.500 0.109 0.000 2.547 115 R HA 0.246 4.586 4.340 0.000 0.000 0.280 115 R C -1.317 174.965 176.300 -0.029 0.000 1.630 115 R CA -0.256 55.860 56.100 0.027 0.000 1.470 115 R CB 0.948 31.150 30.300 -0.163 0.000 1.178 115 R HN -0.029 nan 8.270 nan 0.000 0.591 116 L N 1.409 122.680 121.223 0.081 0.000 2.360 116 L HA 0.541 4.881 4.340 0.000 0.000 0.276 116 L C 0.402 177.297 176.870 0.040 0.000 1.121 116 L CA 0.447 55.281 54.840 -0.011 0.000 0.845 116 L CB 0.882 42.952 42.059 0.018 0.000 1.143 116 L HN 0.576 nan 8.230 nan 0.000 0.452 117 G N 4.138 112.931 108.800 -0.010 0.000 2.488 117 G HA2 0.628 4.588 3.960 0.000 0.000 0.318 117 G HA3 0.628 4.588 3.960 0.000 0.000 0.318 117 G C -1.478 173.510 174.900 0.147 0.000 1.188 117 G CA -0.534 44.624 45.100 0.097 0.000 0.944 117 G HN 0.581 nan 8.290 nan 0.000 0.495 118 V N 0.796 120.840 119.914 0.216 0.000 2.733 118 V HA 0.374 4.494 4.120 0.000 0.000 0.306 118 V C -0.550 175.696 176.094 0.253 0.000 1.084 118 V CA -0.494 61.960 62.300 0.258 0.000 0.905 118 V CB 1.855 33.895 31.823 0.362 0.000 1.010 118 V HN 0.648 nan 8.190 nan 0.000 0.424 119 I N 4.037 124.721 120.570 0.190 0.000 2.330 119 I HA 0.311 4.481 4.170 0.000 0.000 0.289 119 I C -0.777 175.475 176.117 0.225 0.000 1.001 119 I CA -0.221 61.194 61.300 0.192 0.000 1.193 119 I CB 1.246 39.311 38.000 0.108 0.000 1.345 119 I HN 0.653 nan 8.210 nan 0.000 0.461 120 W N 8.313 129.680 121.300 0.111 0.000 2.298 120 W HA 0.263 4.924 4.660 0.000 0.000 0.327 120 W C -1.486 175.127 176.519 0.155 0.000 0.988 120 W CA -0.715 56.706 57.345 0.127 0.000 1.448 120 W CB 1.075 30.591 29.460 0.094 0.000 1.243 120 W HN 0.410 nan 8.180 nan 0.000 0.388 121 Y N 5.963 126.228 120.300 -0.059 0.000 2.404 121 Y HA 0.272 4.822 4.550 0.000 0.000 0.344 121 Y C -0.299 175.579 175.900 -0.036 0.000 0.970 121 Y CA 0.794 58.870 58.100 -0.039 0.000 1.180 121 Y CB 0.213 38.587 38.460 -0.144 0.000 1.138 121 Y HN 0.316 nan 8.280 nan 0.000 0.510 122 D N 2.575 123.055 120.400 0.133 0.000 2.683 122 D HA 0.297 4.937 4.640 0.000 0.000 0.246 122 D C -0.327 176.060 176.300 0.145 0.000 1.238 122 D CA -0.010 54.118 54.000 0.213 0.000 0.759 122 D CB 1.829 42.874 40.800 0.408 0.000 1.349 122 D HN 0.494 nan 8.370 nan 0.000 0.426 123 A N 0.995 123.904 122.820 0.149 0.000 2.072 123 A HA 0.109 4.429 4.320 0.000 0.000 0.216 123 A C 0.297 177.777 177.584 -0.172 0.000 1.156 123 A CA 1.127 53.129 52.037 -0.059 0.000 0.701 123 A CB -0.291 18.608 19.000 -0.168 0.000 0.816 123 A HN 0.526 nan 8.150 nan 0.000 0.458 124 H N -3.503 115.655 119.070 0.146 0.000 2.670 124 H HA 0.543 5.099 4.556 0.000 0.000 0.361 124 H C 1.393 176.811 175.328 0.149 0.000 1.169 124 H CA -0.068 56.057 56.048 0.129 0.000 1.198 124 H CB 1.485 31.330 29.762 0.139 0.000 1.700 124 H HN 0.026 nan 8.280 nan 0.000 0.542 125 G N -0.618 108.279 108.800 0.162 0.000 2.453 125 G HA2 -0.091 3.870 3.960 0.000 0.000 0.215 125 G HA3 -0.091 3.870 3.960 0.000 0.000 0.215 125 G C -0.336 174.442 174.900 -0.203 0.000 1.147 125 G CA 0.343 45.434 45.100 -0.016 0.000 0.802 125 G HN 0.800 nan 8.290 nan 0.000 0.535 126 D N -1.205 119.140 120.400 -0.091 0.000 2.800 126 D HA -0.158 4.482 4.640 0.000 0.000 0.232 126 D C 1.128 177.194 176.300 -0.390 0.000 1.137 126 D CA 1.122 55.014 54.000 -0.181 0.000 0.718 126 D CB -1.603 39.136 40.800 -0.101 0.000 1.084 126 D HN 0.623 nan 8.370 nan 0.000 0.432 127 V N -3.110 116.556 119.914 -0.415 0.000 2.940 127 V HA 0.311 4.431 4.120 0.000 0.000 0.366 127 V C 0.764 176.483 176.094 -0.624 0.000 1.353 127 V CA -0.803 61.081 62.300 -0.693 0.000 1.232 127 V CB 0.487 31.747 31.823 -0.939 0.000 1.278 127 V HN 0.009 nan 8.190 nan 0.000 0.546 128 N N 2.373 120.866 118.700 -0.345 0.000 2.408 128 N HA 0.576 5.316 4.740 0.000 0.000 0.260 128 N C 0.348 175.738 175.510 -0.200 0.000 1.242 128 N CA 0.745 53.657 53.050 -0.230 0.000 0.959 128 N CB 1.931 40.333 38.487 -0.141 0.000 1.201 128 N HN 0.763 nan 8.380 nan 0.000 0.511 129 T N -3.961 110.523 114.554 -0.116 0.000 2.864 129 T HA 0.587 4.937 4.350 0.000 0.000 0.289 129 T C 1.019 175.700 174.700 -0.031 0.000 1.082 129 T CA -0.584 61.485 62.100 -0.053 0.000 1.009 129 T CB 1.216 70.084 68.868 -0.000 0.000 1.234 129 T HN 0.332 nan 8.240 nan 0.000 0.526 130 A N 0.375 123.194 122.820 -0.000 0.000 1.978 130 A HA -0.093 4.227 4.320 0.000 0.000 0.220 130 A C 2.108 179.692 177.584 -0.000 0.000 1.170 130 A CA 1.478 53.515 52.037 0.000 0.000 0.636 130 A CB -0.842 18.179 19.000 0.035 0.000 0.810 130 A HN 0.848 nan 8.150 nan 0.000 0.448 131 E N -0.334 119.872 120.200 0.010 0.000 2.072 131 E HA -0.122 4.228 4.350 0.000 0.000 0.190 131 E C 2.178 178.777 176.600 -0.002 0.000 0.982 131 E CA 1.843 58.249 56.400 0.010 0.000 0.803 131 E CB -0.916 28.798 29.700 0.023 0.000 0.755 131 E HN 0.818 nan 8.360 nan 0.000 0.453 132 T N -1.630 112.917 114.554 -0.012 0.000 3.051 132 T HA 0.066 4.416 4.350 0.000 0.000 0.255 132 T C 1.317 175.998 174.700 -0.032 0.000 1.085 132 T CA 0.125 62.213 62.100 -0.021 0.000 1.109 132 T CB 0.109 68.960 68.868 -0.027 0.000 0.921 132 T HN -0.058 nan 8.240 nan 0.000 0.488 133 S N 2.762 118.437 115.700 -0.042 0.000 2.516 133 S HA 0.234 4.705 4.470 0.000 0.000 0.282 133 S C -1.504 173.074 174.600 -0.036 0.000 1.286 133 S CA -1.218 56.951 58.200 -0.050 0.000 1.066 133 S CB 0.861 64.018 63.200 -0.071 0.000 0.884 133 S HN 0.147 nan 8.310 nan 0.000 0.491 134 P HA -0.017 nan 4.420 nan 0.000 0.220 134 P C 1.261 178.547 177.300 -0.023 0.000 1.152 134 P CA 0.702 63.791 63.100 -0.018 0.000 0.812 134 P CB 0.131 31.826 31.700 -0.008 0.000 0.792 135 S N -2.461 113.217 115.700 -0.036 0.000 2.475 135 S HA 0.307 4.777 4.470 0.000 0.000 0.224 135 S C 1.773 176.335 174.600 -0.062 0.000 1.042 135 S CA 0.627 58.801 58.200 -0.043 0.000 0.935 135 S CB -0.832 62.337 63.200 -0.051 0.000 0.801 135 S HN 0.229 nan 8.310 nan 0.000 0.509 136 G N 1.721 110.472 108.800 -0.082 0.000 2.157 136 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 136 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 136 G C -0.315 174.503 174.900 -0.136 0.000 0.982 136 G CA -0.114 44.933 45.100 -0.088 0.000 0.650 136 G HN 0.490 nan 8.290 nan 0.000 0.527 137 N N 0.431 119.003 118.700 -0.212 0.000 2.452 137 N HA 0.338 5.078 4.740 0.000 0.000 0.266 137 N C 1.762 177.043 175.510 -0.383 0.000 1.175 137 N CA -0.108 52.704 53.050 -0.397 0.000 0.945 137 N CB 0.780 38.797 38.487 -0.784 0.000 1.063 137 N HN 0.263 nan 8.380 nan 0.000 0.472 138 I N 1.650 122.066 120.570 -0.255 0.000 2.614 138 I HA -0.253 3.917 4.170 0.000 0.000 0.258 138 I C 1.497 177.568 176.117 -0.078 0.000 1.189 138 I CA 0.836 62.057 61.300 -0.131 0.000 1.462 138 I CB -0.298 37.671 38.000 -0.052 0.000 1.092 138 I HN 0.597 nan 8.210 nan 0.000 0.442 139 H N -0.376 118.701 119.070 0.012 0.000 2.561 139 H HA 0.069 4.625 4.556 0.000 0.000 0.278 139 H C 1.790 177.128 175.328 0.018 0.000 1.014 139 H CA 0.842 56.914 56.048 0.040 0.000 1.211 139 H CB -0.724 29.065 29.762 0.044 0.000 1.365 139 H HN 0.203 nan 8.280 nan 0.000 0.594 140 G N -0.363 108.402 108.800 -0.058 0.000 3.277 140 G HA2 0.206 4.166 3.960 0.000 0.000 0.243 140 G HA3 0.206 4.166 3.960 0.000 0.000 0.243 140 G C 0.836 175.681 174.900 -0.093 0.000 1.107 140 G CA -0.124 44.950 45.100 -0.042 0.000 0.771 140 G HN 0.436 nan 8.290 nan 0.000 0.544 141 M N 0.388 119.935 119.600 -0.089 0.000 2.279 141 M HA 0.181 4.662 4.480 0.000 0.000 0.306 141 M C -1.027 175.201 176.300 -0.121 0.000 0.965 141 M CA -0.434 54.788 55.300 -0.131 0.000 1.038 141 M CB 0.836 33.375 32.600 -0.101 0.000 1.636 141 M HN -0.090 nan 8.290 nan 0.000 0.574 142 P HA -0.217 nan 4.420 nan 0.000 0.217 142 P C 1.526 178.753 177.300 -0.122 0.000 1.151 142 P CA 1.330 64.444 63.100 0.025 0.000 0.849 142 P CB 0.121 31.961 31.700 0.234 0.000 0.787 143 L N -0.085 120.841 121.223 -0.495 0.000 2.044 143 L HA 0.033 4.373 4.340 0.000 0.000 0.205 143 L C 2.649 179.325 176.870 -0.323 0.000 1.075 143 L CA 1.948 56.367 54.840 -0.701 0.000 0.747 143 L CB -1.695 39.586 42.059 -1.295 0.000 0.903 143 L HN -0.083 nan 8.230 nan 0.000 0.435 144 A N -0.190 122.409 122.820 -0.368 0.000 1.865 144 A HA -0.186 4.135 4.320 0.000 0.000 0.217 144 A C 2.479 180.087 177.584 0.041 0.000 1.191 144 A CA 2.306 54.188 52.037 -0.258 0.000 0.623 144 A CB -1.404 17.279 19.000 -0.528 0.000 0.826 144 A HN 0.574 nan 8.150 nan 0.000 0.444 145 A N -0.561 122.241 122.820 -0.032 0.000 1.917 145 A HA -0.154 4.166 4.320 0.000 0.000 0.219 145 A C 2.419 180.003 177.584 0.000 0.000 1.182 145 A CA 2.370 54.408 52.037 0.002 0.000 0.633 145 A CB -1.017 17.976 19.000 -0.011 0.000 0.819 145 A HN 0.502 nan 8.150 nan 0.000 0.448 146 S N -0.508 115.193 115.700 0.001 0.000 2.423 146 S HA 0.008 4.478 4.470 0.000 0.000 0.231 146 S C 1.488 176.114 174.600 0.042 0.000 1.014 146 S CA 1.078 59.284 58.200 0.010 0.000 0.965 146 S CB -0.303 62.927 63.200 0.050 0.000 0.785 146 S HN 0.498 nan 8.310 nan 0.000 0.495 147 L N 0.530 121.830 121.223 0.127 0.000 2.599 147 L HA 0.194 4.534 4.340 0.000 0.000 0.230 147 L C 1.590 178.491 176.870 0.053 0.000 1.141 147 L CA 0.388 55.376 54.840 0.248 0.000 0.877 147 L CB -0.257 42.120 42.059 0.530 0.000 1.009 147 L HN 0.500 nan 8.230 nan 0.000 0.447 148 G N -0.284 108.456 108.800 -0.100 0.000 2.131 148 G HA2 -0.273 3.687 3.960 0.000 0.000 0.223 148 G HA3 -0.273 3.687 3.960 0.000 0.000 0.223 148 G C -0.113 174.416 174.900 -0.618 0.000 0.990 148 G CA -0.535 44.330 45.100 -0.392 0.000 0.671 148 G HN 0.186 nan 8.290 nan 0.000 0.521 149 F N 0.713 120.692 119.950 0.048 0.000 2.382 149 F HA 0.684 5.212 4.527 0.000 0.000 0.361 149 F C 0.833 176.637 175.800 0.006 0.000 1.109 149 F CA -0.042 57.999 58.000 0.068 0.000 1.031 149 F CB 1.784 40.920 39.000 0.226 0.000 1.234 149 F HN 0.587 nan 8.300 nan 0.000 0.445 150 G N 0.903 109.764 108.800 0.100 0.000 2.324 150 G HA2 0.076 4.036 3.960 0.000 0.000 0.293 150 G HA3 0.076 4.036 3.960 0.000 0.000 0.293 150 G C -1.896 173.035 174.900 0.051 0.000 1.297 150 G CA -1.150 43.992 45.100 0.070 0.000 0.853 150 G HN 0.621 nan 8.290 nan 0.000 0.535 151 H N 1.167 120.229 119.070 -0.013 0.000 3.001 151 H HA 0.136 4.692 4.556 0.000 0.000 0.334 151 H C -1.317 173.995 175.328 -0.026 0.000 1.034 151 H CA -0.172 55.865 56.048 -0.018 0.000 1.420 151 H CB 1.601 31.352 29.762 -0.019 0.000 1.405 151 H HN 0.068 nan 8.280 nan 0.000 0.593 152 P HA -0.201 nan 4.420 nan 0.000 0.217 152 P C 1.128 178.430 177.300 0.002 0.000 1.151 152 P CA 2.308 65.285 63.100 -0.205 0.000 0.849 152 P CB 0.007 31.520 31.700 -0.311 0.000 0.787 153 A N -1.266 121.737 122.820 0.306 0.000 1.978 153 A HA -0.170 4.150 4.320 0.000 0.000 0.220 153 A C 2.099 179.763 177.584 0.133 0.000 1.170 153 A CA 1.565 53.773 52.037 0.286 0.000 0.636 153 A CB -1.393 17.792 19.000 0.307 0.000 0.810 153 A HN 0.173 nan 8.150 nan 0.000 0.448 154 L N -1.145 120.156 121.223 0.131 0.000 2.286 154 L HA -0.028 4.312 4.340 0.000 0.000 0.203 154 L C 2.811 179.680 176.870 -0.002 0.000 1.068 154 L CA 1.324 56.192 54.840 0.047 0.000 0.811 154 L CB -0.829 41.257 42.059 0.045 0.000 0.989 154 L HN 0.525 nan 8.230 nan 0.000 0.467 155 T N -3.245 111.300 114.554 -0.014 0.000 2.962 155 T HA -0.121 4.229 4.350 0.000 0.000 0.270 155 T C 1.651 176.289 174.700 -0.103 0.000 1.088 155 T CA 0.728 62.786 62.100 -0.070 0.000 1.127 155 T CB -0.082 68.733 68.868 -0.089 0.000 0.883 155 T HN 0.172 nan 8.240 nan 0.000 0.493 156 Q N 0.394 120.151 119.800 -0.071 0.000 2.319 156 Q HA 0.330 4.670 4.340 0.000 0.000 0.202 156 Q C 0.621 176.577 176.000 -0.072 0.000 0.896 156 Q CA -0.195 55.565 55.803 -0.072 0.000 0.942 156 Q CB 0.031 28.747 28.738 -0.037 0.000 1.083 156 Q HN 0.522 nan 8.270 nan 0.000 0.510 157 I N 1.229 121.756 120.570 -0.072 0.000 2.906 157 I HA -0.110 4.060 4.170 0.000 0.000 0.302 157 I C 1.474 177.540 176.117 -0.085 0.000 1.220 157 I CA 1.696 62.965 61.300 -0.052 0.000 1.441 157 I CB -0.460 37.517 38.000 -0.039 0.000 1.336 157 I HN 0.483 nan 8.210 nan 0.000 0.565 158 G N 4.631 113.438 108.800 0.011 0.000 2.176 158 G HA2 -0.166 3.794 3.960 0.000 0.000 0.253 158 G HA3 -0.166 3.794 3.960 0.000 0.000 0.253 158 G C 0.956 175.999 174.900 0.237 0.000 0.979 158 G CA 0.211 45.378 45.100 0.112 0.000 0.641 158 G HN 1.775 nan 8.290 nan 0.000 0.530 159 G N -1.692 107.189 108.800 0.135 0.000 2.149 159 G HA2 0.232 4.192 3.960 0.000 0.000 0.235 159 G HA3 0.232 4.192 3.960 0.000 0.000 0.235 159 G C 0.193 175.259 174.900 0.277 0.000 1.018 159 G CA 1.284 46.483 45.100 0.166 0.000 0.728 159 G HN 2.514 nan 8.290 nan 0.000 0.508 160 Y N -2.854 117.441 120.300 -0.009 0.000 2.741 160 Y HA 0.742 5.292 4.550 0.000 0.000 0.339 160 Y C -0.439 175.451 175.900 -0.017 0.000 1.226 160 Y CA -1.128 56.963 58.100 -0.015 0.000 1.072 160 Y CB 0.584 39.035 38.460 -0.014 0.000 1.331 160 Y HN 1.332 nan 8.280 nan 0.000 0.453 161 S N 0.331 116.048 115.700 0.028 0.000 2.580 161 S HA 0.714 5.184 4.470 0.000 0.000 0.281 161 S C -3.343 171.259 174.600 0.003 0.000 1.129 161 S CA -0.985 57.166 58.200 -0.082 0.000 0.862 161 S CB 1.329 64.452 63.200 -0.128 0.000 1.090 161 S HN 0.917 nan 8.310 nan 0.000 0.451 162 P HA 0.611 nan 4.420 nan 0.000 0.281 162 P C -0.174 177.142 177.300 0.027 0.000 1.281 162 P CA -0.570 62.501 63.100 -0.048 0.000 0.811 162 P CB 1.002 32.675 31.700 -0.044 0.000 1.154 163 K N -0.486 119.910 120.400 -0.006 0.000 2.243 163 K HA 0.217 4.537 4.320 0.000 0.000 0.201 163 K C 0.954 177.651 176.600 0.161 0.000 1.051 163 K CA 0.831 57.171 56.287 0.089 0.000 0.970 163 K CB -0.381 32.121 32.500 0.003 0.000 0.755 163 K HN 0.560 nan 8.250 nan 0.000 0.465 164 I N -3.561 117.089 120.570 0.132 0.000 3.095 164 I HA 0.413 4.583 4.170 0.000 0.000 0.310 164 I C -1.235 174.962 176.117 0.133 0.000 1.196 164 I CA -1.315 60.086 61.300 0.168 0.000 0.985 164 I CB 2.383 40.493 38.000 0.183 0.000 1.250 164 I HN -0.327 nan 8.210 nan 0.000 0.446 165 K N 2.337 122.801 120.400 0.107 0.000 2.123 165 K HA 0.432 4.752 4.320 0.000 0.000 0.259 165 K C -2.136 174.442 176.600 -0.036 0.000 0.960 165 K CA -1.506 54.765 56.287 -0.026 0.000 0.872 165 K CB 1.857 34.214 32.500 -0.238 0.000 1.079 165 K HN 0.304 nan 8.250 nan 0.000 0.440 166 P HA -0.185 nan 4.420 nan 0.000 0.217 166 P C 0.036 177.339 177.300 0.006 0.000 1.148 166 P CA 1.300 64.403 63.100 0.006 0.000 0.828 166 P CB 0.271 31.945 31.700 -0.044 0.000 0.783 167 E N -2.091 118.056 120.200 -0.089 0.000 2.418 167 E HA -0.130 4.221 4.350 0.000 0.000 0.197 167 E C 0.831 177.556 176.600 0.209 0.000 1.026 167 E CA 0.830 57.237 56.400 0.012 0.000 0.862 167 E CB -0.809 28.817 29.700 -0.123 0.000 0.799 167 E HN 0.581 nan 8.360 nan 0.000 0.518 168 H N -0.850 118.322 119.070 0.170 0.000 2.505 168 H HA 0.306 4.862 4.556 0.000 0.000 0.286 168 H C -0.600 174.852 175.328 0.207 0.000 1.072 168 H CA -0.617 55.532 56.048 0.168 0.000 1.141 168 H CB 0.790 30.613 29.762 0.101 0.000 1.550 168 H HN -0.094 nan 8.280 nan 0.000 0.547 169 V N 1.829 121.926 119.914 0.304 0.000 2.555 169 V HA 0.287 4.407 4.120 0.000 0.000 0.302 169 V C -0.290 175.935 176.094 0.217 0.000 1.038 169 V CA -0.851 61.595 62.300 0.244 0.000 0.887 169 V CB 2.481 34.403 31.823 0.165 0.000 0.991 169 V HN -0.038 nan 8.190 nan 0.000 0.434 170 V N 5.855 125.905 119.914 0.226 0.000 2.482 170 V HA 0.456 4.576 4.120 0.000 0.000 0.295 170 V C -0.373 175.857 176.094 0.226 0.000 1.026 170 V CA -0.456 61.957 62.300 0.189 0.000 0.856 170 V CB 1.722 33.677 31.823 0.220 0.000 1.001 170 V HN 0.646 nan 8.190 nan 0.000 0.424 171 L N 5.921 127.254 121.223 0.182 0.000 2.312 171 L HA 0.608 4.948 4.340 0.000 0.000 0.281 171 L C -0.570 176.417 176.870 0.196 0.000 1.070 171 L CA -0.128 54.837 54.840 0.207 0.000 0.805 171 L CB 1.258 43.389 42.059 0.119 0.000 1.174 171 L HN 0.495 nan 8.230 nan 0.000 0.434 172 I N 2.206 122.857 120.570 0.135 0.000 2.534 172 I HA 0.398 4.568 4.170 0.000 0.000 0.288 172 I C 0.685 176.680 176.117 -0.203 0.000 1.077 172 I CA -0.399 60.890 61.300 -0.019 0.000 1.051 172 I CB 1.905 39.836 38.000 -0.116 0.000 1.234 172 I HN 0.787 nan 8.210 nan 0.000 0.425 173 G N 4.099 112.803 108.800 -0.160 0.000 2.175 173 G HA2 -0.201 3.760 3.960 0.000 0.000 0.244 173 G HA3 -0.201 3.760 3.960 0.000 0.000 0.244 173 G C 0.147 175.003 174.900 -0.073 0.000 0.982 173 G CA -0.245 44.745 45.100 -0.182 0.000 0.641 173 G HN 0.445 nan 8.290 nan 0.000 0.527 174 V N 1.365 121.270 119.914 -0.014 0.000 2.694 174 V HA 0.380 4.500 4.120 0.000 0.000 0.306 174 V C 1.483 177.561 176.094 -0.028 0.000 1.054 174 V CA 1.552 63.852 62.300 -0.000 0.000 1.161 174 V CB 1.114 32.955 31.823 0.029 0.000 0.916 174 V HN 0.765 nan 8.190 nan 0.000 0.490 175 R N 1.620 122.080 120.500 -0.065 0.000 2.471 175 R HA 0.248 4.588 4.340 0.000 0.000 0.326 175 R C 0.013 176.256 176.300 -0.095 0.000 0.875 175 R CA 0.019 56.080 56.100 -0.066 0.000 1.102 175 R CB 0.421 30.683 30.300 -0.063 0.000 1.749 175 R HN 0.535 nan 8.270 nan 0.000 0.487 176 S N 1.418 117.039 115.700 -0.132 0.000 2.775 176 S HA 0.586 5.057 4.470 0.000 0.000 0.277 176 S C -1.216 173.371 174.600 -0.022 0.000 1.156 176 S CA -0.559 57.569 58.200 -0.119 0.000 1.081 176 S CB 0.675 63.699 63.200 -0.294 0.000 1.054 176 S HN 0.278 nan 8.310 nan 0.000 0.482 177 L N 2.990 124.215 121.223 0.003 0.000 2.409 177 L HA 0.623 4.964 4.340 0.000 0.000 0.262 177 L C -0.728 176.151 176.870 0.015 0.000 0.992 177 L CA -1.095 53.757 54.840 0.019 0.000 0.817 177 L CB 2.097 44.155 42.059 -0.002 0.000 1.350 177 L HN 0.477 nan 8.230 nan 0.000 0.411 178 D N 0.888 121.295 120.400 0.012 0.000 2.312 178 D HA 0.091 4.731 4.640 0.000 0.000 0.248 178 D C 0.779 177.076 176.300 -0.005 0.000 1.086 178 D CA -0.373 53.629 54.000 0.003 0.000 0.948 178 D CB 1.552 42.349 40.800 -0.005 0.000 1.162 178 D HN 0.442 nan 8.370 nan 0.000 0.446 179 E N 1.180 121.377 120.200 -0.005 0.000 2.130 179 E HA -0.144 4.206 4.350 0.000 0.000 0.196 179 E C 1.923 178.521 176.600 -0.004 0.000 0.998 179 E CA 1.029 57.425 56.400 -0.007 0.000 0.806 179 E CB -0.346 29.349 29.700 -0.008 0.000 0.738 179 E HN 0.686 nan 8.360 nan 0.000 0.459 180 G N 1.064 109.862 108.800 -0.004 0.000 2.422 180 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 180 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 180 G C 1.455 176.368 174.900 0.020 0.000 1.140 180 G CA 0.523 45.626 45.100 0.006 0.000 0.775 180 G HN 0.286 nan 8.290 nan 0.000 0.545 181 E N 0.395 120.591 120.200 -0.007 0.000 2.107 181 E HA -0.054 4.296 4.350 0.000 0.000 0.191 181 E C 2.487 179.106 176.600 0.032 0.000 0.982 181 E CA 0.683 57.075 56.400 -0.014 0.000 0.809 181 E CB -0.036 29.634 29.700 -0.050 0.000 0.756 181 E HN 0.381 nan 8.360 nan 0.000 0.459 182 K N 1.129 121.535 120.400 0.009 0.000 2.057 182 K HA -0.170 4.151 4.320 0.000 0.000 0.207 182 K C 2.198 178.797 176.600 -0.002 0.000 1.049 182 K CA 1.034 57.319 56.287 -0.003 0.000 0.931 182 K CB -0.100 32.389 32.500 -0.017 0.000 0.714 182 K HN -0.046 nan 8.250 nan 0.000 0.440 183 K N 0.643 121.047 120.400 0.006 0.000 2.026 183 K HA -0.171 4.149 4.320 0.000 0.000 0.208 183 K C 2.072 178.658 176.600 -0.023 0.000 1.048 183 K CA 1.221 57.500 56.287 -0.013 0.000 0.929 183 K CB -0.173 32.323 32.500 -0.006 0.000 0.713 183 K HN 0.021 nan 8.250 nan 0.000 0.439 184 F N 2.003 121.873 119.950 -0.133 0.000 2.046 184 F HA -0.253 4.274 4.527 0.000 0.000 0.297 184 F C 1.906 177.591 175.800 -0.192 0.000 1.123 184 F CA 1.427 59.312 58.000 -0.191 0.000 1.199 184 F CB -0.208 38.669 39.000 -0.205 0.000 0.972 184 F HN -0.035 nan 8.300 nan 0.000 0.474 185 I N 0.578 121.222 120.570 0.124 0.000 2.151 185 I HA -0.333 3.837 4.170 0.000 0.000 0.243 185 I C 2.563 178.614 176.117 -0.111 0.000 1.080 185 I CA 1.751 63.060 61.300 0.016 0.000 1.339 185 I CB -1.572 36.434 38.000 0.011 0.000 1.039 185 I HN 0.248 nan 8.210 nan 0.000 0.409 186 R N 1.042 121.483 120.500 -0.099 0.000 2.070 186 R HA -0.185 4.155 4.340 0.000 0.000 0.232 186 R C 2.265 178.472 176.300 -0.156 0.000 1.138 186 R CA 1.854 57.887 56.100 -0.112 0.000 0.936 186 R CB -0.093 30.157 30.300 -0.083 0.000 0.839 186 R HN 0.421 nan 8.270 nan 0.000 0.429 187 E N -0.149 119.930 120.200 -0.202 0.000 2.150 187 E HA -0.142 4.208 4.350 0.000 0.000 0.193 187 E C 1.736 178.151 176.600 -0.308 0.000 0.985 187 E CA 0.799 57.059 56.400 -0.234 0.000 0.814 187 E CB 0.163 29.718 29.700 -0.240 0.000 0.752 187 E HN 0.192 nan 8.360 nan 0.000 0.466 188 K N -0.290 119.835 120.400 -0.458 0.000 2.418 188 K HA 0.040 4.360 4.320 0.000 0.000 0.195 188 K C 1.007 177.452 176.600 -0.259 0.000 1.035 188 K CA 0.710 56.712 56.287 -0.475 0.000 1.003 188 K CB 0.428 32.431 32.500 -0.828 0.000 0.793 188 K HN 0.244 nan 8.250 nan 0.000 0.494 189 G N 2.521 111.199 108.800 -0.202 0.000 2.298 189 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 189 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 189 G C -0.037 174.805 174.900 -0.098 0.000 1.075 189 G CA -0.066 44.958 45.100 -0.126 0.000 0.960 189 G HN 0.274 nan 8.290 nan 0.000 0.502 190 I N 0.069 120.578 120.570 -0.102 0.000 2.371 190 I HA 0.203 4.374 4.170 0.000 0.000 0.290 190 I C 1.038 177.103 176.117 -0.087 0.000 1.028 190 I CA -0.508 60.757 61.300 -0.058 0.000 1.345 190 I CB 1.169 39.154 38.000 -0.026 0.000 1.407 190 I HN 0.140 nan 8.210 nan 0.000 0.501 191 K N 7.494 127.831 120.400 -0.105 0.000 2.416 191 K HA 0.352 4.672 4.320 0.000 0.000 0.283 191 K C -0.860 175.641 176.600 -0.165 0.000 1.037 191 K CA 0.077 56.232 56.287 -0.220 0.000 0.995 191 K CB 0.619 32.900 32.500 -0.366 0.000 0.938 191 K HN 0.575 nan 8.250 nan 0.000 0.475 192 I N 4.500 124.917 120.570 -0.256 0.000 2.607 192 I HA 0.236 4.406 4.170 0.000 0.000 0.290 192 I C -1.815 174.139 176.117 -0.273 0.000 1.129 192 I CA -0.944 60.263 61.300 -0.156 0.000 1.042 192 I CB 1.237 39.187 38.000 -0.083 0.000 1.242 192 I HN 0.648 nan 8.210 nan 0.000 0.421 193 Y N 5.905 126.184 120.300 -0.034 0.000 2.587 193 Y HA 0.310 4.860 4.550 0.000 0.000 0.328 193 Y C 0.899 176.779 175.900 -0.033 0.000 0.980 193 Y CA -0.545 57.534 58.100 -0.035 0.000 1.272 193 Y CB 1.425 39.856 38.460 -0.048 0.000 1.094 193 Y HN 0.566 nan 8.280 nan 0.000 0.503 194 T N -1.122 113.487 114.554 0.091 0.000 2.754 194 T HA 0.069 4.419 4.350 0.000 0.000 0.286 194 T C 1.508 176.252 174.700 0.074 0.000 0.997 194 T CA -0.808 61.329 62.100 0.062 0.000 0.982 194 T CB 0.721 69.619 68.868 0.050 0.000 1.027 194 T HN 0.477 nan 8.240 nan 0.000 0.529 195 M N 0.324 119.951 119.600 0.044 0.000 2.202 195 M HA -0.126 4.355 4.480 0.000 0.000 0.262 195 M C 2.125 178.464 176.300 0.065 0.000 1.063 195 M CA 1.595 56.914 55.300 0.032 0.000 1.097 195 M CB -1.813 30.797 32.600 0.015 0.000 1.382 195 M HN 0.864 nan 8.290 nan 0.000 0.413 196 H N 0.377 119.446 119.070 -0.001 0.000 2.319 196 H HA -0.171 4.386 4.556 0.000 0.000 0.299 196 H C 1.495 176.833 175.328 0.017 0.000 1.092 196 H CA 2.114 58.163 56.048 0.002 0.000 1.302 196 H CB 0.304 30.062 29.762 -0.006 0.000 1.373 196 H HN 0.309 nan 8.280 nan 0.000 0.497 197 E N 0.028 120.259 120.200 0.052 0.000 2.106 197 E HA -0.088 4.262 4.350 0.000 0.000 0.192 197 E C 2.546 179.159 176.600 0.022 0.000 0.984 197 E CA 0.949 57.369 56.400 0.034 0.000 0.806 197 E CB -0.022 29.785 29.700 0.177 0.000 0.750 197 E HN 0.255 nan 8.360 nan 0.000 0.458 198 V N 1.501 121.429 119.914 0.024 0.000 2.358 198 V HA -0.243 3.877 4.120 0.000 0.000 0.246 198 V C 1.558 177.627 176.094 -0.042 0.000 1.047 198 V CA 1.871 64.161 62.300 -0.017 0.000 1.035 198 V CB -0.454 31.350 31.823 -0.033 0.000 0.658 198 V HN 0.223 nan 8.190 nan 0.000 0.452 199 D N 0.140 120.506 120.400 -0.058 0.000 2.097 199 D HA -0.136 4.505 4.640 0.000 0.000 0.195 199 D C 2.455 178.697 176.300 -0.095 0.000 0.989 199 D CA 1.357 55.314 54.000 -0.071 0.000 0.827 199 D CB -0.191 40.564 40.800 -0.075 0.000 0.966 199 D HN 0.406 nan 8.370 nan 0.000 0.456 200 R N -0.147 120.259 120.500 -0.157 0.000 2.093 200 R HA 0.101 4.442 4.340 0.000 0.000 0.224 200 R C 2.377 178.635 176.300 -0.071 0.000 1.101 200 R CA 0.497 56.514 56.100 -0.140 0.000 0.979 200 R CB 0.015 30.180 30.300 -0.225 0.000 0.877 200 R HN 0.214 nan 8.270 nan 0.000 0.441 201 L N -0.769 120.426 121.223 -0.047 0.000 2.357 201 L HA 0.246 4.587 4.340 0.000 0.000 0.211 201 L C 0.729 177.582 176.870 -0.028 0.000 1.075 201 L CA 0.268 55.097 54.840 -0.019 0.000 0.830 201 L CB -0.025 42.045 42.059 0.018 0.000 0.996 201 L HN 0.331 nan 8.230 nan 0.000 0.467 202 G N -0.114 108.664 108.800 -0.037 0.000 2.785 202 G HA2 -0.264 3.696 3.960 0.000 0.000 0.686 202 G HA3 -0.264 3.696 3.960 0.000 0.000 0.686 202 G C -0.043 174.824 174.900 -0.056 0.000 1.155 202 G CA -0.086 44.992 45.100 -0.038 0.000 0.760 202 G HN -0.010 nan 8.290 nan 0.000 0.624 203 M N 1.381 120.949 119.600 -0.053 0.000 2.149 203 M HA -0.019 4.461 4.480 0.000 0.000 0.261 203 M C 2.676 178.930 176.300 -0.075 0.000 1.064 203 M CA 3.241 58.498 55.300 -0.071 0.000 1.102 203 M CB -0.723 31.853 32.600 -0.040 0.000 1.369 203 M HN 0.794 nan 8.290 nan 0.000 0.408 204 T N -0.392 114.131 114.554 -0.051 0.000 2.720 204 T HA -0.205 4.145 4.350 0.000 0.000 0.268 204 T C 1.904 176.571 174.700 -0.056 0.000 1.037 204 T CA 1.807 63.880 62.100 -0.045 0.000 1.144 204 T CB -0.337 68.515 68.868 -0.027 0.000 0.864 204 T HN 0.451 nan 8.240 nan 0.000 0.444 205 R N 0.427 120.894 120.500 -0.056 0.000 2.073 205 R HA -0.030 4.311 4.340 0.000 0.000 0.229 205 R C 2.380 178.617 176.300 -0.106 0.000 1.120 205 R CA 0.885 56.955 56.100 -0.050 0.000 0.967 205 R CB -0.443 29.843 30.300 -0.023 0.000 0.862 205 R HN 0.212 nan 8.270 nan 0.000 0.436 206 V N 1.106 120.901 119.914 -0.198 0.000 2.287 206 V HA -0.308 3.812 4.120 0.000 0.000 0.248 206 V C 2.431 178.272 176.094 -0.421 0.000 1.053 206 V CA 1.650 63.652 62.300 -0.496 0.000 1.027 206 V CB -0.337 31.160 31.823 -0.545 0.000 0.646 206 V HN 0.369 nan 8.190 nan 0.000 0.447 207 M N -0.716 118.751 119.600 -0.221 0.000 2.132 207 M HA -0.112 4.368 4.480 0.000 0.000 0.263 207 M C 2.133 178.390 176.300 -0.071 0.000 1.065 207 M CA 1.438 56.662 55.300 -0.127 0.000 1.122 207 M CB -1.248 31.306 32.600 -0.076 0.000 1.365 207 M HN 0.439 nan 8.290 nan 0.000 0.411 208 E N 0.099 120.266 120.200 -0.055 0.000 2.077 208 E HA -0.196 4.154 4.350 0.000 0.000 0.193 208 E C 1.977 178.588 176.600 0.019 0.000 0.989 208 E CA 1.208 57.601 56.400 -0.013 0.000 0.800 208 E CB -0.080 29.615 29.700 -0.007 0.000 0.746 208 E HN 0.583 nan 8.360 nan 0.000 0.452 209 E N 0.089 120.297 120.200 0.014 0.000 2.051 209 E HA -0.152 4.198 4.350 0.000 0.000 0.192 209 E C 2.199 178.884 176.600 0.142 0.000 0.991 209 E CA 1.471 57.926 56.400 0.091 0.000 0.799 209 E CB -0.093 29.692 29.700 0.141 0.000 0.748 209 E HN 0.174 nan 8.360 nan 0.000 0.449 210 T N 1.541 116.137 114.554 0.069 0.000 2.674 210 T HA -0.137 4.214 4.350 0.000 0.000 0.265 210 T C 2.025 176.823 174.700 0.163 0.000 1.039 210 T CA 0.997 63.177 62.100 0.133 0.000 1.150 210 T CB -0.229 68.654 68.868 0.024 0.000 0.864 210 T HN 0.099 nan 8.240 nan 0.000 0.427 211 I N 1.256 121.878 120.570 0.086 0.000 2.226 211 I HA -0.203 3.967 4.170 0.000 0.000 0.245 211 I C 2.897 179.068 176.117 0.090 0.000 1.100 211 I CA 1.191 62.535 61.300 0.073 0.000 1.374 211 I CB -0.470 37.549 38.000 0.032 0.000 1.057 211 I HN 0.204 nan 8.210 nan 0.000 0.413 212 A N 0.106 122.986 122.820 0.101 0.000 1.873 212 A HA -0.273 4.047 4.320 0.000 0.000 0.215 212 A C 2.280 179.940 177.584 0.126 0.000 1.186 212 A CA 1.481 53.576 52.037 0.096 0.000 0.616 212 A CB -1.062 17.994 19.000 0.094 0.000 0.823 212 A HN 0.488 nan 8.150 nan 0.000 0.442 213 Y N 0.673 121.011 120.300 0.062 0.000 2.030 213 Y HA -0.254 4.296 4.550 0.000 0.000 0.274 213 Y C 2.059 177.999 175.900 0.068 0.000 1.153 213 Y CA 2.235 60.380 58.100 0.075 0.000 1.115 213 Y CB -0.472 38.051 38.460 0.105 0.000 0.969 213 Y HN 0.215 nan 8.280 nan 0.000 0.488 214 L N 0.164 121.471 121.223 0.140 0.000 2.046 214 L HA -0.240 4.100 4.340 0.000 0.000 0.208 214 L C 2.623 179.463 176.870 -0.050 0.000 1.077 214 L CA 1.873 56.725 54.840 0.020 0.000 0.747 214 L CB -0.643 41.493 42.059 0.127 0.000 0.896 214 L HN 0.199 nan 8.230 nan 0.000 0.432 215 K N 0.763 121.161 120.400 -0.003 0.000 2.063 215 K HA -0.224 4.096 4.320 0.000 0.000 0.208 215 K C 1.791 178.367 176.600 -0.040 0.000 1.048 215 K CA 1.808 58.087 56.287 -0.012 0.000 0.928 215 K CB -0.010 32.498 32.500 0.013 0.000 0.713 215 K HN 0.471 nan 8.250 nan 0.000 0.442 216 E N 0.442 120.608 120.200 -0.056 0.000 2.512 216 E HA -0.132 4.218 4.350 0.000 0.000 0.195 216 E C 0.548 177.084 176.600 -0.107 0.000 1.083 216 E CA 0.310 56.671 56.400 -0.066 0.000 0.873 216 E CB 0.096 29.766 29.700 -0.049 0.000 0.897 216 E HN 0.390 nan 8.360 nan 0.000 0.514 217 R N -0.260 120.148 120.500 -0.153 0.000 2.478 217 R HA 0.140 4.480 4.340 0.000 0.000 0.377 217 R C -0.322 175.803 176.300 -0.290 0.000 0.853 217 R CA -0.006 55.983 56.100 -0.185 0.000 1.113 217 R CB 0.218 30.397 30.300 -0.202 0.000 1.725 217 R HN 0.111 nan 8.270 nan 0.000 0.524 218 T N -1.673 112.749 114.554 -0.219 0.000 2.883 218 T HA 0.305 4.656 4.350 0.000 0.000 0.296 218 T C -0.472 174.181 174.700 -0.079 0.000 1.117 218 T CA -0.536 61.427 62.100 -0.228 0.000 1.006 218 T CB 2.083 70.816 68.868 -0.226 0.000 1.191 218 T HN 0.107 nan 8.240 nan 0.000 0.508 219 D N -1.028 119.365 120.400 -0.011 0.000 2.440 219 D HA 0.394 5.034 4.640 0.000 0.000 0.216 219 D C 0.641 177.050 176.300 0.180 0.000 1.150 219 D CA -0.284 53.776 54.000 0.101 0.000 0.832 219 D CB 0.182 41.070 40.800 0.148 0.000 0.992 219 D HN 1.084 nan 8.370 nan 0.000 0.502 220 G N -0.783 107.998 108.800 -0.031 0.000 2.473 220 G HA2 0.448 4.408 3.960 0.000 0.000 0.298 220 G HA3 0.448 4.408 3.960 0.000 0.000 0.298 220 G C -1.971 172.758 174.900 -0.285 0.000 1.575 220 G CA -0.660 44.277 45.100 -0.272 0.000 0.846 220 G HN 0.044 nan 8.290 nan 0.000 0.585 221 V N 1.426 121.227 119.914 -0.188 0.000 2.638 221 V HA 0.556 4.677 4.120 0.000 0.000 0.306 221 V C -0.653 175.420 176.094 -0.034 0.000 1.052 221 V CA -0.872 61.381 62.300 -0.078 0.000 0.885 221 V CB 1.791 33.608 31.823 -0.011 0.000 0.999 221 V HN 1.021 nan 8.190 nan 0.000 0.424 222 H N 4.341 123.359 119.070 -0.087 0.000 2.467 222 H HA 0.674 5.230 4.556 0.000 0.000 0.326 222 H C -0.942 174.380 175.328 -0.009 0.000 1.094 222 H CA -0.612 55.398 56.048 -0.062 0.000 1.253 222 H CB 1.603 31.341 29.762 -0.039 0.000 1.439 222 H HN 0.573 nan 8.280 nan 0.000 0.479 223 L N 4.474 125.356 121.223 -0.568 0.000 2.265 223 L HA 0.384 4.724 4.340 0.000 0.000 0.289 223 L C -0.580 175.825 176.870 -0.776 0.000 1.033 223 L CA 0.149 54.692 54.840 -0.494 0.000 0.814 223 L CB 1.182 43.055 42.059 -0.311 0.000 1.203 223 L HN 0.601 nan 8.230 nan 0.000 0.423 224 S N 6.156 121.509 115.700 -0.579 0.000 2.505 224 S HA 0.454 4.924 4.470 0.000 0.000 0.280 224 S C -0.649 173.601 174.600 -0.583 0.000 1.197 224 S CA -0.561 57.308 58.200 -0.552 0.000 1.138 224 S CB -0.148 62.767 63.200 -0.474 0.000 1.010 224 S HN 0.671 nan 8.310 nan 0.000 0.480 225 L N 4.509 125.314 121.223 -0.698 0.000 2.264 225 L HA 0.525 4.865 4.340 0.000 0.000 0.289 225 L C -0.580 175.943 176.870 -0.579 0.000 1.044 225 L CA -0.435 54.006 54.840 -0.666 0.000 0.807 225 L CB 0.879 42.298 42.059 -1.068 0.000 1.192 225 L HN 0.440 nan 8.230 nan 0.000 0.425 226 D N 4.725 124.915 120.400 -0.351 0.000 2.329 226 D HA 0.101 4.741 4.640 0.000 0.000 0.232 226 D C 1.036 177.306 176.300 -0.050 0.000 1.088 226 D CA -0.470 53.374 54.000 -0.259 0.000 0.835 226 D CB 1.506 42.271 40.800 -0.057 0.000 1.078 226 D HN 0.431 nan 8.370 nan 0.000 0.495 227 L N 3.356 124.558 121.223 -0.035 0.000 2.349 227 L HA -0.172 4.168 4.340 0.000 0.000 0.220 227 L C 1.490 178.415 176.870 0.091 0.000 1.130 227 L CA 1.407 56.278 54.840 0.052 0.000 0.791 227 L CB -1.026 41.069 42.059 0.061 0.000 0.918 227 L HN 0.582 nan 8.230 nan 0.000 0.444 228 D N -1.534 118.923 120.400 0.094 0.000 2.378 228 D HA -0.081 4.559 4.640 0.000 0.000 0.227 228 D C 1.947 178.320 176.300 0.122 0.000 1.012 228 D CA 0.831 54.903 54.000 0.121 0.000 0.905 228 D CB -0.437 40.463 40.800 0.165 0.000 0.895 228 D HN 0.191 nan 8.370 nan 0.000 0.532 229 G N -0.136 108.749 108.800 0.141 0.000 2.443 229 G HA2 -0.005 3.955 3.960 0.000 0.000 0.219 229 G HA3 -0.005 3.955 3.960 0.000 0.000 0.219 229 G C 0.566 175.524 174.900 0.096 0.000 1.131 229 G CA 0.143 45.307 45.100 0.105 0.000 0.775 229 G HN 0.227 nan 8.290 nan 0.000 0.547 230 L N 0.290 121.604 121.223 0.152 0.000 2.439 230 L HA 0.332 4.672 4.340 0.000 0.000 0.261 230 L C 0.169 177.093 176.870 0.091 0.000 1.153 230 L CA -0.512 54.411 54.840 0.139 0.000 0.808 230 L CB 1.270 43.431 42.059 0.170 0.000 1.126 230 L HN 0.040 nan 8.230 nan 0.000 0.460 231 D N 1.599 122.046 120.400 0.078 0.000 2.414 231 D HA 0.086 4.726 4.640 0.000 0.000 0.242 231 D C -1.733 174.601 176.300 0.058 0.000 1.129 231 D CA -0.962 53.072 54.000 0.056 0.000 0.885 231 D CB 1.140 41.969 40.800 0.048 0.000 1.198 231 D HN 0.292 nan 8.370 nan 0.000 0.437 232 P HA -0.155 nan 4.420 nan 0.000 0.224 232 P C 0.806 178.127 177.300 0.035 0.000 1.142 232 P CA 0.930 64.054 63.100 0.041 0.000 0.778 232 P CB 0.056 31.776 31.700 0.034 0.000 0.764 233 S N -1.975 113.747 115.700 0.036 0.000 2.406 233 S HA -0.091 4.379 4.470 0.000 0.000 0.228 233 S C 1.535 176.153 174.600 0.031 0.000 1.020 233 S CA 1.069 59.286 58.200 0.029 0.000 0.965 233 S CB -0.676 62.541 63.200 0.028 0.000 0.798 233 S HN 0.081 nan 8.310 nan 0.000 0.488 234 D N 1.877 122.308 120.400 0.051 0.000 2.323 234 D HA 0.329 4.969 4.640 0.000 0.000 0.218 234 D C 0.633 176.967 176.300 0.056 0.000 0.973 234 D CA 0.972 55.008 54.000 0.061 0.000 0.890 234 D CB 0.219 41.094 40.800 0.126 0.000 1.011 234 D HN 0.511 nan 8.370 nan 0.000 0.499 235 A N 1.653 124.512 122.820 0.065 0.000 3.105 235 A HA 0.349 4.669 4.320 0.000 0.000 0.336 235 A C -1.808 175.803 177.584 0.044 0.000 1.042 235 A CA -0.984 51.089 52.037 0.061 0.000 0.851 235 A CB 1.000 20.053 19.000 0.088 0.000 1.068 235 A HN -0.121 nan 8.150 nan 0.000 0.477 236 P HA -0.095 nan 4.420 nan 0.000 0.217 236 P C 1.067 178.377 177.300 0.017 0.000 1.150 236 P CA 1.423 64.535 63.100 0.021 0.000 0.832 236 P CB 0.082 31.788 31.700 0.010 0.000 0.787 237 G N 1.370 110.177 108.800 0.012 0.000 2.985 237 G HA2 0.414 4.374 3.960 0.000 0.000 0.282 237 G HA3 0.414 4.374 3.960 0.000 0.000 0.282 237 G C 0.064 174.970 174.900 0.011 0.000 0.791 237 G CA -0.145 44.958 45.100 0.005 0.000 1.934 237 G HN 0.255 nan 8.290 nan 0.000 0.563 238 V N -0.585 119.338 119.914 0.015 0.000 3.102 238 V HA 0.882 5.002 4.120 0.000 0.000 0.312 238 V C 1.192 177.288 176.094 0.004 0.000 1.135 238 V CA -0.174 62.136 62.300 0.016 0.000 1.022 238 V CB 1.399 33.246 31.823 0.041 0.000 1.056 238 V HN 0.358 nan 8.190 nan 0.000 0.436 239 G N 0.678 109.468 108.800 -0.017 0.000 2.404 239 G HA2 0.066 4.026 3.960 0.000 0.000 0.215 239 G HA3 0.066 4.026 3.960 0.000 0.000 0.215 239 G C 0.631 175.518 174.900 -0.022 0.000 1.174 239 G CA 1.310 46.382 45.100 -0.047 0.000 0.780 239 G HN 0.892 nan 8.290 nan 0.000 0.537 240 T N 2.337 116.899 114.554 0.013 0.000 3.226 240 T HA 0.457 4.807 4.350 0.000 0.000 0.378 240 T C -2.802 171.990 174.700 0.153 0.000 1.380 240 T CA -0.893 61.252 62.100 0.074 0.000 1.396 240 T CB 2.241 71.138 68.868 0.049 0.000 1.044 240 T HN -0.035 nan 8.240 nan 0.000 0.586 241 P HA 0.295 nan 4.420 nan 0.000 0.268 241 P C -0.853 176.498 177.300 0.084 0.000 1.205 241 P CA -0.313 62.839 63.100 0.086 0.000 0.771 241 P CB 0.698 32.431 31.700 0.054 0.000 0.858 242 V N 4.539 124.487 119.914 0.056 0.000 2.569 242 V HA 0.302 4.422 4.120 0.000 0.000 0.301 242 V C 0.526 176.623 176.094 0.005 0.000 1.044 242 V CA -0.911 61.397 62.300 0.013 0.000 0.874 242 V CB 1.508 33.291 31.823 -0.068 0.000 1.002 242 V HN 0.481 nan 8.190 nan 0.000 0.424 243 I N 1.651 122.225 120.570 0.007 0.000 3.060 243 I HA 0.643 4.813 4.170 0.000 0.000 0.285 243 I C 1.100 177.218 176.117 0.000 0.000 1.190 243 I CA 0.827 62.132 61.300 0.008 0.000 1.363 243 I CB 0.462 38.468 38.000 0.010 0.000 1.396 243 I HN 0.959 nan 8.210 nan 0.000 0.607 244 G N 2.785 111.589 108.800 0.007 0.000 2.171 244 G HA2 -0.100 3.860 3.960 0.000 0.000 0.238 244 G HA3 -0.100 3.860 3.960 0.000 0.000 0.238 244 G C 0.207 175.107 174.900 0.001 0.000 1.039 244 G CA -0.053 45.049 45.100 0.005 0.000 0.759 244 G HN 1.366 nan 8.290 nan 0.000 0.501 245 G N -1.163 107.642 108.800 0.008 0.000 2.537 245 G HA2 0.701 4.661 3.960 0.000 0.000 0.297 245 G HA3 0.701 4.661 3.960 0.000 0.000 0.297 245 G C 0.450 175.359 174.900 0.014 0.000 1.310 245 G CA -1.107 43.996 45.100 0.005 0.000 1.027 245 G HN 0.681 nan 8.290 nan 0.000 0.505 246 L N 0.673 121.903 121.223 0.011 0.000 2.456 246 L HA 0.255 4.595 4.340 0.000 0.000 0.272 246 L C 1.466 178.381 176.870 0.076 0.000 1.189 246 L CA -0.490 54.367 54.840 0.028 0.000 0.846 246 L CB 0.660 42.729 42.059 0.017 0.000 1.111 246 L HN 0.689 nan 8.230 nan 0.000 0.475 247 T N -1.487 113.110 114.554 0.073 0.000 2.816 247 T HA 0.058 4.408 4.350 0.000 0.000 0.282 247 T C 0.801 175.579 174.700 0.131 0.000 0.993 247 T CA -0.316 61.844 62.100 0.101 0.000 0.994 247 T CB 0.626 69.542 68.868 0.079 0.000 1.025 247 T HN 0.525 nan 8.240 nan 0.000 0.529 248 Y N 1.132 121.470 120.300 0.064 0.000 2.242 248 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 248 Y C 2.716 178.671 175.900 0.090 0.000 1.137 248 Y CA 1.250 59.395 58.100 0.074 0.000 1.181 248 Y CB -0.210 38.274 38.460 0.040 0.000 0.989 248 Y HN 0.618 nan 8.280 nan 0.000 0.527 249 R N 0.244 120.755 120.500 0.019 0.000 2.081 249 R HA -0.163 4.177 4.340 0.000 0.000 0.235 249 R C 2.187 178.466 176.300 -0.036 0.000 1.131 249 R CA 1.955 58.038 56.100 -0.028 0.000 0.960 249 R CB -0.230 30.099 30.300 0.049 0.000 0.856 249 R HN 0.496 nan 8.270 nan 0.000 0.436 250 E N -0.223 119.974 120.200 -0.003 0.000 2.072 250 E HA -0.127 4.223 4.350 0.000 0.000 0.191 250 E C 2.037 178.646 176.600 0.014 0.000 0.985 250 E CA 1.420 57.826 56.400 0.010 0.000 0.801 250 E CB 0.055 29.771 29.700 0.027 0.000 0.750 250 E HN 0.199 nan 8.360 nan 0.000 0.452 251 S N -0.013 115.693 115.700 0.009 0.000 2.368 251 S HA -0.180 4.290 4.470 0.000 0.000 0.224 251 S C 1.822 176.325 174.600 -0.162 0.000 1.029 251 S CA 0.848 59.045 58.200 -0.006 0.000 0.988 251 S CB -0.336 62.870 63.200 0.010 0.000 0.838 251 S HN 0.398 nan 8.310 nan 0.000 0.462 252 H N 0.912 119.744 119.070 -0.396 0.000 2.353 252 H HA -0.022 4.534 4.556 0.000 0.000 0.300 252 H C 2.237 177.448 175.328 -0.195 0.000 1.090 252 H CA 1.473 57.288 56.048 -0.388 0.000 1.327 252 H CB -0.288 29.131 29.762 -0.572 0.000 1.383 252 H HN 0.310 nan 8.280 nan 0.000 0.508 253 L N 1.237 122.395 121.223 -0.109 0.000 2.017 253 L HA -0.061 4.279 4.340 0.000 0.000 0.208 253 L C 2.739 179.533 176.870 -0.127 0.000 1.073 253 L CA 2.031 56.814 54.840 -0.095 0.000 0.745 253 L CB -1.102 40.943 42.059 -0.024 0.000 0.894 253 L HN 0.283 nan 8.230 nan 0.000 0.432 254 A N -0.544 122.218 122.820 -0.096 0.000 1.883 254 A HA -0.241 4.079 4.320 0.000 0.000 0.217 254 A C 2.217 179.717 177.584 -0.141 0.000 1.186 254 A CA 2.350 54.342 52.037 -0.076 0.000 0.624 254 A CB -0.597 18.412 19.000 0.014 0.000 0.822 254 A HN 0.500 nan 8.150 nan 0.000 0.444 255 M N -0.367 119.108 119.600 -0.208 0.000 2.117 255 M HA -0.139 4.341 4.480 0.000 0.000 0.262 255 M C 1.926 178.092 176.300 -0.225 0.000 1.065 255 M CA 1.497 56.662 55.300 -0.225 0.000 1.114 255 M CB -1.626 30.834 32.600 -0.234 0.000 1.361 255 M HN 0.538 nan 8.290 nan 0.000 0.408 256 E N -0.187 119.849 120.200 -0.273 0.000 2.077 256 E HA -0.163 4.187 4.350 0.000 0.000 0.193 256 E C 2.088 178.609 176.600 -0.131 0.000 0.989 256 E CA 1.219 57.489 56.400 -0.217 0.000 0.800 256 E CB -0.159 29.396 29.700 -0.242 0.000 0.746 256 E HN 0.496 nan 8.360 nan 0.000 0.452 257 M N 0.407 119.939 119.600 -0.114 0.000 2.117 257 M HA -0.159 4.321 4.480 0.000 0.000 0.262 257 M C 2.332 178.592 176.300 -0.066 0.000 1.065 257 M CA 1.262 56.518 55.300 -0.073 0.000 1.114 257 M CB -0.210 32.353 32.600 -0.061 0.000 1.361 257 M HN 0.125 nan 8.290 nan 0.000 0.408 258 L N -0.256 120.916 121.223 -0.084 0.000 2.046 258 L HA -0.174 4.166 4.340 0.000 0.000 0.208 258 L C 2.868 179.692 176.870 -0.078 0.000 1.077 258 L CA 1.128 55.923 54.840 -0.075 0.000 0.747 258 L CB -0.895 41.104 42.059 -0.100 0.000 0.896 258 L HN 0.306 nan 8.230 nan 0.000 0.432 259 A N -0.422 122.334 122.820 -0.107 0.000 1.865 259 A HA -0.256 4.064 4.320 0.000 0.000 0.217 259 A C 2.298 179.855 177.584 -0.045 0.000 1.191 259 A CA 1.776 53.756 52.037 -0.095 0.000 0.623 259 A CB -0.575 18.360 19.000 -0.109 0.000 0.826 259 A HN 0.374 nan 8.150 nan 0.000 0.444 260 E N -0.054 120.121 120.200 -0.042 0.000 2.058 260 E HA -0.200 4.151 4.350 0.000 0.000 0.194 260 E C 2.257 178.852 176.600 -0.009 0.000 0.997 260 E CA 1.341 57.728 56.400 -0.021 0.000 0.801 260 E CB -0.313 29.373 29.700 -0.024 0.000 0.746 260 E HN 0.505 nan 8.360 nan 0.000 0.450 261 A N 0.441 123.253 122.820 -0.013 0.000 2.019 261 A HA -0.166 4.154 4.320 0.000 0.000 0.219 261 A C 1.018 178.608 177.584 0.011 0.000 1.164 261 A CA 1.399 53.436 52.037 -0.000 0.000 0.644 261 A CB -0.103 18.896 19.000 -0.002 0.000 0.805 261 A HN 0.387 nan 8.150 nan 0.000 0.449 262 Q N -2.145 117.661 119.800 0.010 0.000 2.494 262 Q HA -0.236 4.104 4.340 0.000 0.000 0.266 262 Q C 0.849 176.878 176.000 0.048 0.000 1.053 262 Q CA 1.315 57.138 55.803 0.033 0.000 1.029 262 Q CB -2.514 26.249 28.738 0.041 0.000 1.423 262 Q HN 1.022 nan 8.270 nan 0.000 0.516 263 I N -4.253 116.338 120.570 0.034 0.000 3.427 263 I HA 0.087 4.257 4.170 0.000 0.000 0.288 263 I C 0.797 176.943 176.117 0.048 0.000 1.249 263 I CA -0.206 61.117 61.300 0.039 0.000 1.421 263 I CB 0.196 38.210 38.000 0.024 0.000 1.086 263 I HN -0.076 nan 8.210 nan 0.000 0.448 264 I N 3.880 124.485 120.570 0.060 0.000 2.436 264 I HA 0.037 4.207 4.170 0.000 0.000 0.289 264 I C 1.353 177.613 176.117 0.239 0.000 1.083 264 I CA 0.362 61.721 61.300 0.098 0.000 1.372 264 I CB 0.697 38.740 38.000 0.073 0.000 1.408 264 I HN 0.315 nan 8.210 nan 0.000 0.516 265 T N 0.752 115.371 114.554 0.109 0.000 3.023 265 T HA 0.199 4.549 4.350 0.000 0.000 0.253 265 T C 0.520 174.974 174.700 -0.411 0.000 1.038 265 T CA -0.014 62.122 62.100 0.060 0.000 0.962 265 T CB 0.136 69.022 68.868 0.030 0.000 1.018 265 T HN 0.633 nan 8.240 nan 0.000 0.521 266 S N -0.324 115.089 115.700 -0.478 0.000 2.567 266 S HA 0.811 5.281 4.470 0.000 0.000 0.270 266 S C -1.341 173.193 174.600 -0.111 0.000 1.152 266 S CA -0.557 57.216 58.200 -0.711 0.000 0.835 266 S CB 1.457 64.535 63.200 -0.204 0.000 1.115 266 S HN 1.069 nan 8.310 nan 0.000 0.459 267 A N 0.863 123.723 122.820 0.067 0.000 2.610 267 A HA 0.912 5.232 4.320 0.000 0.000 0.291 267 A C -1.564 176.149 177.584 0.214 0.000 1.086 267 A CA -0.612 51.492 52.037 0.111 0.000 0.677 267 A CB 1.563 20.778 19.000 0.357 0.000 1.278 267 A HN 1.366 nan 8.150 nan 0.000 0.414 268 E N 0.106 120.324 120.200 0.030 0.000 2.335 268 E HA 0.642 4.992 4.350 0.000 0.000 0.280 268 E C -2.062 174.463 176.600 -0.125 0.000 0.918 268 E CA -0.598 55.861 56.400 0.100 0.000 0.765 268 E CB 1.540 31.291 29.700 0.085 0.000 1.218 268 E HN 0.314 nan 8.360 nan 0.000 0.425 269 F N 1.917 121.813 119.950 -0.090 0.000 2.427 269 F HA 0.455 4.982 4.527 0.000 0.000 0.348 269 F C 0.115 175.831 175.800 -0.139 0.000 1.125 269 F CA -0.636 57.287 58.000 -0.129 0.000 0.989 269 F CB 1.976 40.932 39.000 -0.072 0.000 1.165 269 F HN 0.499 nan 8.300 nan 0.000 0.442 270 V N -0.696 119.128 119.914 -0.151 0.000 3.164 270 V HA 0.651 4.771 4.120 0.000 0.000 0.313 270 V C 0.023 176.036 176.094 -0.134 0.000 1.188 270 V CA -1.091 61.109 62.300 -0.166 0.000 1.058 270 V CB 1.917 33.535 31.823 -0.341 0.000 1.110 270 V HN 0.710 nan 8.190 nan 0.000 0.453 271 E N -1.279 118.861 120.200 -0.099 0.000 2.971 271 E HA -0.158 4.192 4.350 0.000 0.000 0.278 271 E C -0.036 176.546 176.600 -0.031 0.000 1.009 271 E CA 0.857 57.217 56.400 -0.066 0.000 0.862 271 E CB -1.566 28.093 29.700 -0.068 0.000 1.436 271 E HN 0.695 nan 8.360 nan 0.000 0.434 272 V N 1.853 121.758 119.914 -0.015 0.000 2.521 272 V HA 0.128 4.248 4.120 0.000 0.000 0.286 272 V C 0.657 176.744 176.094 -0.012 0.000 1.034 272 V CA 0.069 62.369 62.300 -0.000 0.000 1.045 272 V CB 1.173 33.005 31.823 0.014 0.000 0.974 272 V HN 0.215 nan 8.190 nan 0.000 0.480 273 N N 6.734 125.427 118.700 -0.012 0.000 2.569 273 N HA 0.417 5.157 4.740 0.000 0.000 0.254 273 N C -2.082 173.416 175.510 -0.021 0.000 1.004 273 N CA -2.188 50.850 53.050 -0.019 0.000 0.904 273 N CB 2.356 40.831 38.487 -0.019 0.000 1.165 273 N HN 0.130 nan 8.380 nan 0.000 0.513 274 P HA -0.017 nan 4.420 nan 0.000 0.219 274 P C 1.236 178.512 177.300 -0.040 0.000 1.146 274 P CA 0.900 63.973 63.100 -0.045 0.000 0.808 274 P CB 0.348 32.012 31.700 -0.060 0.000 0.779 275 I N -1.572 118.980 120.570 -0.030 0.000 2.361 275 I HA -0.179 3.991 4.170 0.000 0.000 0.251 275 I C 1.751 177.857 176.117 -0.019 0.000 1.133 275 I CA 1.381 62.667 61.300 -0.025 0.000 1.413 275 I CB -0.304 37.685 38.000 -0.019 0.000 1.073 275 I HN -0.040 nan 8.210 nan 0.000 0.424 276 L N -0.486 120.728 121.223 -0.015 0.000 2.693 276 L HA 0.161 4.501 4.340 0.000 0.000 0.235 276 L C 0.369 177.233 176.870 -0.010 0.000 1.127 276 L CA -0.227 54.607 54.840 -0.008 0.000 0.914 276 L CB -0.052 42.007 42.059 -0.001 0.000 1.193 276 L HN 0.102 nan 8.230 nan 0.000 0.502 277 D N 0.751 121.140 120.400 -0.018 0.000 2.354 277 D HA 0.155 4.796 4.640 0.000 0.000 0.247 277 D C -0.418 175.867 176.300 -0.024 0.000 1.138 277 D CA 0.013 54.001 54.000 -0.020 0.000 0.958 277 D CB 1.157 41.940 40.800 -0.028 0.000 1.144 277 D HN -0.090 nan 8.370 nan 0.000 0.458 278 E N 0.901 121.088 120.200 -0.023 0.000 2.149 278 E HA 0.338 4.688 4.350 0.000 0.000 0.255 278 E C -0.558 176.024 176.600 -0.029 0.000 0.888 278 E CA -0.394 55.992 56.400 -0.024 0.000 0.742 278 E CB 0.733 30.422 29.700 -0.018 0.000 1.164 278 E HN 0.348 nan 8.360 nan 0.000 0.422 279 R N 3.009 123.487 120.500 -0.037 0.000 3.333 279 R HA -0.282 4.058 4.340 0.000 0.000 0.256 279 R C -0.098 176.180 176.300 -0.038 0.000 1.010 279 R CA 0.499 56.577 56.100 -0.038 0.000 0.680 279 R CB -1.675 28.613 30.300 -0.019 0.000 1.102 279 R HN 0.728 nan 8.270 nan 0.000 0.440 280 N N -0.508 118.155 118.700 -0.062 0.000 2.708 280 N HA -0.231 4.509 4.740 0.000 0.000 0.251 280 N C 1.027 176.527 175.510 -0.016 0.000 1.123 280 N CA 1.820 54.839 53.050 -0.052 0.000 0.739 280 N CB -0.338 38.116 38.487 -0.055 0.000 1.113 280 N HN 0.668 nan 8.380 nan 0.000 0.561 281 K N -0.829 119.558 120.400 -0.022 0.000 2.009 281 K HA -0.125 4.195 4.320 0.000 0.000 0.210 281 K C 1.357 177.947 176.600 -0.016 0.000 1.049 281 K CA 2.012 58.283 56.287 -0.025 0.000 0.929 281 K CB -0.277 32.205 32.500 -0.031 0.000 0.714 281 K HN 0.377 nan 8.250 nan 0.000 0.440 282 T N 0.717 115.270 114.554 -0.002 0.000 2.788 282 T HA -0.110 4.240 4.350 0.000 0.000 0.268 282 T C 1.885 176.603 174.700 0.030 0.000 1.044 282 T CA 1.254 63.367 62.100 0.021 0.000 1.139 282 T CB -0.283 68.600 68.868 0.024 0.000 0.867 282 T HN 0.424 nan 8.240 nan 0.000 0.454 283 A N 1.345 124.175 122.820 0.017 0.000 1.930 283 A HA -0.053 4.267 4.320 0.000 0.000 0.217 283 A C 2.608 180.205 177.584 0.022 0.000 1.175 283 A CA 1.715 53.766 52.037 0.023 0.000 0.627 283 A CB -0.764 18.248 19.000 0.020 0.000 0.815 283 A HN 0.431 nan 8.150 nan 0.000 0.443 284 S N -0.509 115.201 115.700 0.016 0.000 2.383 284 S HA -0.102 4.368 4.470 0.000 0.000 0.227 284 S C 1.860 176.462 174.600 0.002 0.000 1.026 284 S CA 1.285 59.487 58.200 0.003 0.000 0.981 284 S CB -0.332 62.861 63.200 -0.012 0.000 0.818 284 S HN 0.337 nan 8.310 nan 0.000 0.472 285 V N 1.963 121.884 119.914 0.013 0.000 2.343 285 V HA -0.190 3.930 4.120 0.000 0.000 0.247 285 V C 2.632 178.817 176.094 0.151 0.000 1.051 285 V CA 1.659 64.007 62.300 0.080 0.000 1.036 285 V CB -1.150 30.732 31.823 0.098 0.000 0.654 285 V HN 0.531 nan 8.190 nan 0.000 0.451 286 A N -0.184 122.693 122.820 0.095 0.000 1.883 286 A HA -0.183 4.137 4.320 0.000 0.000 0.217 286 A C 2.379 179.900 177.584 -0.105 0.000 1.186 286 A CA 2.230 54.307 52.037 0.066 0.000 0.624 286 A CB -0.737 18.303 19.000 0.066 0.000 0.822 286 A HN 0.345 nan 8.150 nan 0.000 0.444 287 V N -0.230 119.639 119.914 -0.075 0.000 2.407 287 V HA -0.227 3.893 4.120 0.000 0.000 0.248 287 V C 3.021 179.083 176.094 -0.053 0.000 1.055 287 V CA 1.871 64.107 62.300 -0.106 0.000 1.049 287 V CB -1.206 30.581 31.823 -0.061 0.000 0.662 287 V HN 0.625 nan 8.190 nan 0.000 0.455 288 A N -0.269 122.575 122.820 0.040 0.000 1.930 288 A HA -0.115 4.205 4.320 0.000 0.000 0.217 288 A C 2.213 179.885 177.584 0.146 0.000 1.175 288 A CA 1.574 53.689 52.037 0.130 0.000 0.627 288 A CB -0.455 18.685 19.000 0.233 0.000 0.815 288 A HN 0.498 nan 8.150 nan 0.000 0.443 289 L N -1.299 119.997 121.223 0.122 0.000 2.056 289 L HA -0.191 4.149 4.340 0.000 0.000 0.207 289 L C 2.871 179.702 176.870 -0.065 0.000 1.078 289 L CA 1.474 56.353 54.840 0.065 0.000 0.749 289 L CB -0.513 41.648 42.059 0.169 0.000 0.901 289 L HN 0.421 nan 8.230 nan 0.000 0.433 290 M N -0.497 118.945 119.600 -0.264 0.000 2.117 290 M HA -0.141 4.339 4.480 0.000 0.000 0.262 290 M C 2.343 178.642 176.300 -0.002 0.000 1.065 290 M CA 1.897 57.025 55.300 -0.288 0.000 1.114 290 M CB -0.902 31.436 32.600 -0.437 0.000 1.361 290 M HN 0.365 nan 8.290 nan 0.000 0.408 291 G N -0.416 108.380 108.800 -0.007 0.000 2.476 291 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 291 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 291 G C 1.595 176.518 174.900 0.037 0.000 1.164 291 G CA 1.375 46.501 45.100 0.044 0.000 0.768 291 G HN 0.441 nan 8.290 nan 0.000 0.560 292 S N 0.204 115.892 115.700 -0.018 0.000 2.368 292 S HA -0.073 4.397 4.470 0.000 0.000 0.224 292 S C 2.159 176.663 174.600 -0.160 0.000 1.029 292 S CA 1.020 59.152 58.200 -0.113 0.000 0.988 292 S CB -0.293 62.732 63.200 -0.292 0.000 0.838 292 S HN 0.258 nan 8.310 nan 0.000 0.462 293 L N 0.870 121.965 121.223 -0.213 0.000 2.079 293 L HA 0.012 4.352 4.340 0.000 0.000 0.210 293 L C 1.122 177.671 176.870 -0.535 0.000 1.081 293 L CA 1.797 56.407 54.840 -0.382 0.000 0.752 293 L CB -0.632 41.146 42.059 -0.468 0.000 0.896 293 L HN 0.231 nan 8.230 nan 0.000 0.433 294 F N -0.117 119.750 119.950 -0.138 0.000 2.664 294 F HA 0.403 4.930 4.527 0.000 0.000 0.301 294 F C 1.757 177.599 175.800 0.069 0.000 1.126 294 F CA 0.448 58.376 58.000 -0.119 0.000 1.373 294 F CB -0.097 38.684 39.000 -0.367 0.000 1.042 294 F HN 0.214 nan 8.300 nan 0.000 0.535 295 G N -0.245 108.615 108.800 0.101 0.000 2.211 295 G HA2 -0.244 3.717 3.960 0.000 0.000 0.201 295 G HA3 -0.244 3.717 3.960 0.000 0.000 0.201 295 G C 0.172 175.113 174.900 0.069 0.000 0.997 295 G CA -0.485 44.674 45.100 0.099 0.000 0.652 295 G HN 0.319 nan 8.290 nan 0.000 0.500 296 E N 1.324 121.563 120.200 0.065 0.000 2.415 296 E HA 0.411 4.762 4.350 0.000 0.000 0.260 296 E C 0.143 176.769 176.600 0.045 0.000 1.016 296 E CA 0.426 56.860 56.400 0.057 0.000 0.924 296 E CB 0.239 29.979 29.700 0.067 0.000 0.961 296 E HN 0.353 nan 8.360 nan 0.000 0.459 297 K N 4.026 124.455 120.400 0.049 0.000 2.316 297 K HA 0.271 4.591 4.320 0.000 0.000 0.251 297 K C 0.567 177.205 176.600 0.064 0.000 0.934 297 K CA -0.596 55.719 56.287 0.048 0.000 0.802 297 K CB 1.290 33.809 32.500 0.031 0.000 1.171 297 K HN 0.489 nan 8.250 nan 0.000 0.426 298 L N 2.022 123.294 121.223 0.082 0.000 2.622 298 L HA 0.056 4.396 4.340 0.000 0.000 0.233 298 L C 0.430 177.328 176.870 0.046 0.000 1.156 298 L CA 0.484 55.369 54.840 0.074 0.000 0.866 298 L CB -0.266 41.848 42.059 0.092 0.000 0.980 298 L HN 0.671 nan 8.230 nan 0.000 0.448 299 M N 0.000 119.624 119.600 0.039 0.000 2.572 299 M HA 0.000 4.480 4.480 0.000 0.000 0.227 299 M CA 0.000 55.317 55.300 0.029 0.000 0.988 299 M CB 0.000 32.615 32.600 0.026 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411