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 2eyr_1_B DATA FIRST_RESID 3 DATA SEQUENCE DIYQTPRYLV IGTGKKITLE cSQTMGHDKM YWYQQDPGME LHLIHYSYGV DATA SEQUENCE NSTEKGDLSS EXSTVSRIRT EHFPLTLESA RPSHTSQYLc ASTSRRGSYX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.012 176.300 -0.480 0.000 2.045 3 D CA 0.000 53.778 54.000 -0.369 0.000 0.868 3 D CB 0.000 40.537 40.800 -0.438 0.000 0.688 4 I N 1.216 121.404 120.570 -0.637 0.000 2.498 4 I HA 0.573 4.747 4.170 0.006 0.000 0.290 4 I C -1.497 174.281 176.117 -0.565 0.000 1.032 4 I CA -0.486 60.557 61.300 -0.428 0.000 1.073 4 I CB 0.906 38.801 38.000 -0.174 0.000 1.251 4 I HN 0.356 nan 8.210 nan 0.000 0.426 5 Y N 5.107 125.396 120.300 -0.018 0.000 2.499 5 Y HA 0.590 5.144 4.550 0.006 0.000 0.347 5 Y C -0.589 175.323 175.900 0.019 0.000 0.987 5 Y CA -0.722 57.380 58.100 0.003 0.000 1.044 5 Y CB 2.042 40.506 38.460 0.006 0.000 1.245 5 Y HN 0.398 nan 8.280 nan 0.000 0.461 6 Q N 1.554 121.467 119.800 0.187 0.000 2.305 6 Q HA 0.581 4.925 4.340 0.006 0.000 0.271 6 Q C -1.274 174.800 176.000 0.123 0.000 1.046 6 Q CA -0.927 54.965 55.803 0.148 0.000 0.798 6 Q CB 2.985 31.791 28.738 0.114 0.000 1.286 6 Q HN 0.799 nan 8.270 nan 0.000 0.435 7 T N -0.993 113.633 114.554 0.120 0.000 2.909 7 T HA 0.697 5.051 4.350 0.006 0.000 0.299 7 T C -2.835 171.899 174.700 0.058 0.000 1.073 7 T CA -2.036 60.107 62.100 0.073 0.000 0.999 7 T CB 2.013 70.920 68.868 0.064 0.000 1.098 7 T HN 0.224 nan 8.240 nan 0.000 0.477 8 P HA 0.398 nan 4.420 nan 0.000 0.279 8 P C 0.668 177.934 177.300 -0.056 0.000 1.252 8 P CA -0.686 62.419 63.100 0.008 0.000 0.811 8 P CB 1.078 32.790 31.700 0.019 0.000 1.035 9 R N 0.553 120.990 120.500 -0.106 0.000 2.091 9 R HA -0.070 4.274 4.340 0.006 0.000 0.238 9 R C 0.312 176.214 176.300 -0.664 0.000 1.136 9 R CA 1.703 57.597 56.100 -0.343 0.000 0.959 9 R CB -0.706 29.397 30.300 -0.328 0.000 0.856 9 R HN 0.597 nan 8.270 nan 0.000 0.437 10 Y N -1.200 118.916 120.300 -0.307 0.000 2.512 10 Y HA 0.546 5.099 4.550 0.006 0.000 0.348 10 Y C -0.177 175.639 175.900 -0.139 0.000 0.990 10 Y CA -0.765 57.109 58.100 -0.376 0.000 1.033 10 Y CB 2.197 40.307 38.460 -0.584 0.000 1.259 10 Y HN -0.190 nan 8.280 nan 0.000 0.461 11 L N 3.002 124.283 121.223 0.096 0.000 2.464 11 L HA 0.677 5.020 4.340 0.006 0.000 0.266 11 L C -1.750 175.259 176.870 0.231 0.000 0.965 11 L CA -0.958 53.964 54.840 0.138 0.000 0.833 11 L CB 2.182 44.281 42.059 0.066 0.000 1.296 11 L HN 0.535 nan 8.230 nan 0.000 0.405 12 V N 6.257 126.275 119.914 0.173 0.000 2.487 12 V HA 0.637 4.761 4.120 0.006 0.000 0.298 12 V C -0.921 175.247 176.094 0.124 0.000 1.028 12 V CA -0.266 62.119 62.300 0.142 0.000 0.860 12 V CB 1.971 33.844 31.823 0.083 0.000 0.991 12 V HN 0.652 nan 8.190 nan 0.000 0.427 13 I N 4.618 125.267 120.570 0.131 0.000 2.894 13 I HA 0.814 4.987 4.170 0.006 0.000 0.302 13 I C 0.550 176.745 176.117 0.129 0.000 1.188 13 I CA -0.430 60.938 61.300 0.114 0.000 1.014 13 I CB 2.266 40.316 38.000 0.083 0.000 1.242 13 I HN 0.733 nan 8.210 nan 0.000 0.430 14 G N 2.730 111.598 108.800 0.114 0.000 2.539 14 G HA2 0.332 4.295 3.960 0.006 0.000 0.258 14 G HA3 0.332 4.295 3.960 0.006 0.000 0.258 14 G C -0.423 174.534 174.900 0.095 0.000 1.202 14 G CA -0.216 44.950 45.100 0.109 0.000 0.851 14 G HN 0.576 nan 8.290 nan 0.000 0.556 15 T N 0.275 114.883 114.554 0.090 0.000 2.902 15 T HA 0.388 4.742 4.350 0.006 0.000 0.301 15 T C 1.528 176.266 174.700 0.064 0.000 1.012 15 T CA 1.499 63.647 62.100 0.080 0.000 1.151 15 T CB 0.816 69.723 68.868 0.065 0.000 0.946 15 T HN 1.771 nan 8.240 nan 0.000 0.542 16 G N 2.587 111.427 108.800 0.065 0.000 2.175 16 G HA2 -0.203 3.760 3.960 0.006 0.000 0.244 16 G HA3 -0.203 3.760 3.960 0.006 0.000 0.244 16 G C 0.089 175.011 174.900 0.038 0.000 0.982 16 G CA -0.183 44.946 45.100 0.049 0.000 0.641 16 G HN 0.649 nan 8.290 nan 0.000 0.527 17 K N 0.378 120.802 120.400 0.041 0.000 2.098 17 K HA 0.472 4.796 4.320 0.006 0.000 0.258 17 K C 0.199 176.802 176.600 0.005 0.000 0.973 17 K CA -0.735 55.567 56.287 0.024 0.000 0.898 17 K CB 1.530 34.049 32.500 0.032 0.000 1.057 17 K HN 0.120 nan 8.250 nan 0.000 0.447 18 K N 2.431 122.824 120.400 -0.012 0.000 2.322 18 K HA 0.173 4.497 4.320 0.006 0.000 0.283 18 K C -0.861 175.706 176.600 -0.056 0.000 1.042 18 K CA -0.223 56.040 56.287 -0.041 0.000 0.958 18 K CB 0.351 32.826 32.500 -0.042 0.000 0.984 18 K HN 0.358 nan 8.250 nan 0.000 0.473 19 I N 2.992 123.503 120.570 -0.098 0.000 2.433 19 I HA 0.191 4.364 4.170 0.006 0.000 0.292 19 I C -0.434 175.583 176.117 -0.167 0.000 1.001 19 I CA -0.374 60.853 61.300 -0.123 0.000 1.119 19 I CB 2.258 40.164 38.000 -0.156 0.000 1.289 19 I HN 0.479 nan 8.210 nan 0.000 0.438 20 T N 6.878 121.349 114.554 -0.138 0.000 2.786 20 T HA 0.598 4.952 4.350 0.006 0.000 0.283 20 T C -0.331 174.285 174.700 -0.141 0.000 0.992 20 T CA -0.504 61.503 62.100 -0.154 0.000 0.954 20 T CB 0.767 69.573 68.868 -0.103 0.000 0.934 20 T HN 0.250 nan 8.240 nan 0.000 0.440 21 L N 3.329 124.430 121.223 -0.204 0.000 2.272 21 L HA 0.459 4.802 4.340 0.006 0.000 0.289 21 L C 0.324 177.229 176.870 0.058 0.000 1.032 21 L CA -0.993 53.779 54.840 -0.113 0.000 0.810 21 L CB 1.068 42.965 42.059 -0.269 0.000 1.205 21 L HN 0.440 nan 8.230 nan 0.000 0.422 22 E N 2.137 122.420 120.200 0.140 0.000 2.283 22 E HA 0.253 4.607 4.350 0.006 0.000 0.278 22 E C -0.919 175.867 176.600 0.310 0.000 1.027 22 E CA -0.184 56.339 56.400 0.204 0.000 0.843 22 E CB 2.250 32.034 29.700 0.140 0.000 1.062 22 E HN 0.510 nan 8.360 nan 0.000 0.401 23 c N 2.593 121.396 118.600 0.338 0.000 2.481 23 c HA 0.645 5.219 4.570 0.006 0.000 0.324 23 c C -0.700 173.516 174.090 0.210 0.000 1.170 23 c CA -0.184 56.276 56.329 0.219 0.000 1.361 23 c CB 0.421 42.948 42.510 0.029 0.000 1.977 23 c HN 0.665 nan 8.230 nan 0.000 0.459 24 S N 4.646 120.439 115.700 0.154 0.000 2.569 24 S HA 0.844 5.317 4.470 0.006 0.000 0.280 24 S C -1.632 173.003 174.600 0.058 0.000 1.111 24 S CA -0.496 57.741 58.200 0.062 0.000 0.887 24 S CB 1.872 65.102 63.200 0.050 0.000 1.095 24 S HN 0.974 nan 8.310 nan 0.000 0.476 25 Q N 0.503 120.276 119.800 -0.044 0.000 2.353 25 Q HA 0.412 4.756 4.340 0.006 0.000 0.275 25 Q C -1.463 174.469 176.000 -0.113 0.000 1.029 25 Q CA -0.623 55.145 55.803 -0.059 0.000 0.848 25 Q CB 1.256 29.919 28.738 -0.126 0.000 1.390 25 Q HN 0.584 nan 8.270 nan 0.000 0.401 26 T N 2.840 117.338 114.554 -0.094 0.000 3.215 26 T HA 0.258 4.612 4.350 0.006 0.000 0.271 26 T C 1.154 175.755 174.700 -0.165 0.000 1.012 26 T CA -0.069 61.968 62.100 -0.104 0.000 0.899 26 T CB -0.154 68.688 68.868 -0.043 0.000 1.089 26 T HN 0.552 nan 8.240 nan 0.000 0.552 27 M N 0.737 120.156 119.600 -0.302 0.000 2.595 27 M HA 0.214 4.698 4.480 0.006 0.000 0.248 27 M C 1.787 177.891 176.300 -0.327 0.000 1.119 27 M CA 0.429 55.462 55.300 -0.444 0.000 1.079 27 M CB 0.041 32.076 32.600 -0.942 0.000 1.472 27 M HN 0.457 nan 8.290 nan 0.000 0.501 28 G N 1.041 109.718 108.800 -0.205 0.000 2.147 28 G HA2 -0.239 3.725 3.960 0.006 0.000 0.244 28 G HA3 -0.239 3.725 3.960 0.006 0.000 0.244 28 G C -0.317 174.620 174.900 0.062 0.000 1.005 28 G CA -0.205 44.861 45.100 -0.058 0.000 0.713 28 G HN 0.625 nan 8.290 nan 0.000 0.515 29 H N -0.009 119.044 119.070 -0.029 0.000 2.683 29 H HA 0.271 4.830 4.556 0.006 0.000 0.339 29 H C 0.762 176.070 175.328 -0.033 0.000 1.081 29 H CA -0.482 55.560 56.048 -0.010 0.000 1.432 29 H CB 1.165 30.930 29.762 0.007 0.000 1.462 29 H HN 0.109 nan 8.280 nan 0.000 0.557 30 D N 2.197 122.656 120.400 0.099 0.000 2.197 30 D HA -0.041 4.602 4.640 0.006 0.000 0.212 30 D C 0.155 176.415 176.300 -0.067 0.000 0.963 30 D CA 0.991 54.996 54.000 0.008 0.000 0.864 30 D CB 0.353 41.164 40.800 0.018 0.000 1.009 30 D HN 0.431 nan 8.370 nan 0.000 0.479 31 K N 0.943 121.309 120.400 -0.057 0.000 2.349 31 K HA 0.322 4.646 4.320 0.006 0.000 0.288 31 K C 0.013 176.432 176.600 -0.302 0.000 1.058 31 K CA 0.283 56.453 56.287 -0.194 0.000 0.953 31 K CB 1.126 33.572 32.500 -0.090 0.000 0.997 31 K HN 0.006 nan 8.250 nan 0.000 0.477 32 M N 2.864 122.113 119.600 -0.586 0.000 2.518 32 M HA 0.407 4.890 4.480 0.006 0.000 0.300 32 M C -1.388 174.585 176.300 -0.545 0.000 1.175 32 M CA -0.922 54.093 55.300 -0.475 0.000 0.890 32 M CB 1.822 34.159 32.600 -0.437 0.000 1.710 32 M HN 0.390 nan 8.290 nan 0.000 0.453 33 Y N -0.717 119.623 120.300 0.066 0.000 2.545 33 Y HA 0.551 5.105 4.550 0.006 0.000 0.348 33 Y C -1.437 174.483 175.900 0.033 0.000 1.002 33 Y CA -0.926 57.227 58.100 0.090 0.000 1.039 33 Y CB 1.493 39.891 38.460 -0.103 0.000 1.271 33 Y HN 0.632 nan 8.280 nan 0.000 0.467 34 W N 1.998 123.432 121.300 0.224 0.000 2.619 34 W HA 0.608 5.271 4.660 0.006 0.000 0.327 34 W C -1.535 174.991 176.519 0.013 0.000 1.027 34 W CA -0.604 56.842 57.345 0.168 0.000 1.233 34 W CB 1.250 30.789 29.460 0.133 0.000 1.370 34 W HN 0.381 nan 8.180 nan 0.000 0.453 35 Y N 1.737 122.343 120.300 0.510 0.000 2.487 35 Y HA 0.454 5.008 4.550 0.006 0.000 0.337 35 Y C 0.192 176.263 175.900 0.284 0.000 1.076 35 Y CA -1.099 57.212 58.100 0.351 0.000 1.115 35 Y CB 1.890 40.521 38.460 0.286 0.000 1.235 35 Y HN 0.231 nan 8.280 nan 0.000 0.468 36 Q N 2.255 122.232 119.800 0.296 0.000 2.365 36 Q HA 0.442 4.786 4.340 0.006 0.000 0.269 36 Q C -1.755 174.262 176.000 0.028 0.000 1.061 36 Q CA -0.894 54.909 55.803 0.000 0.000 0.816 36 Q CB 2.404 31.087 28.738 -0.091 0.000 1.325 36 Q HN 0.853 nan 8.270 nan 0.000 0.446 37 Q N 2.950 122.704 119.800 -0.078 0.000 2.280 37 Q HA 0.250 4.593 4.340 0.006 0.000 0.259 37 Q C -1.606 174.365 176.000 -0.049 0.000 0.964 37 Q CA -0.573 55.203 55.803 -0.044 0.000 0.844 37 Q CB 1.591 30.293 28.738 -0.061 0.000 1.334 37 Q HN 0.645 nan 8.270 nan 0.000 0.423 38 D N 4.958 125.356 120.400 -0.005 0.000 2.313 38 D HA 0.252 4.895 4.640 0.006 0.000 0.247 38 D C -2.230 174.076 176.300 0.010 0.000 1.094 38 D CA -1.223 52.786 54.000 0.015 0.000 0.925 38 D CB 1.064 41.892 40.800 0.046 0.000 1.188 38 D HN 0.376 nan 8.370 nan 0.000 0.430 39 P HA 0.009 nan 4.420 nan 0.000 0.260 39 P C 0.850 178.160 177.300 0.018 0.000 1.185 39 P CA 0.494 63.606 63.100 0.021 0.000 0.763 39 P CB 0.374 32.100 31.700 0.044 0.000 0.776 40 G N 2.324 111.123 108.800 -0.001 0.000 2.195 40 G HA2 -0.208 3.756 3.960 0.006 0.000 0.246 40 G HA3 -0.208 3.756 3.960 0.006 0.000 0.246 40 G C 0.204 175.096 174.900 -0.013 0.000 0.984 40 G CA -0.189 44.909 45.100 -0.004 0.000 0.633 40 G HN 0.434 nan 8.290 nan 0.000 0.525 41 M N 0.841 120.429 119.600 -0.019 0.000 2.513 41 M HA 0.482 4.965 4.480 0.006 0.000 0.291 41 M C 0.745 176.989 176.300 -0.094 0.000 1.190 41 M CA -0.664 54.620 55.300 -0.028 0.000 0.960 41 M CB 0.726 33.334 32.600 0.013 0.000 1.517 41 M HN 0.457 nan 8.290 nan 0.000 0.499 42 E N 0.540 120.647 120.200 -0.154 0.000 2.349 42 E HA 0.476 4.830 4.350 0.006 0.000 0.262 42 E C -1.036 175.319 176.600 -0.408 0.000 1.088 42 E CA -0.639 55.610 56.400 -0.252 0.000 0.899 42 E CB 0.769 30.327 29.700 -0.237 0.000 1.044 42 E HN 0.496 nan 8.360 nan 0.000 0.420 43 L N 2.721 123.763 121.223 -0.302 0.000 2.462 43 L HA 0.087 4.430 4.340 0.006 0.000 0.272 43 L C -0.061 176.684 176.870 -0.208 0.000 1.166 43 L CA 0.060 54.779 54.840 -0.203 0.000 0.880 43 L CB 0.098 42.056 42.059 -0.169 0.000 1.142 43 L HN 0.516 nan 8.230 nan 0.000 0.473 44 H N 5.098 124.269 119.070 0.168 0.000 2.551 44 H HA 0.239 4.799 4.556 0.006 0.000 0.321 44 H C -0.185 175.287 175.328 0.239 0.000 1.028 44 H CA -0.705 55.443 56.048 0.168 0.000 1.215 44 H CB 1.933 31.747 29.762 0.086 0.000 1.414 44 H HN 0.471 nan 8.280 nan 0.000 0.480 45 L N 4.669 126.094 121.223 0.336 0.000 2.499 45 L HA 0.005 4.349 4.340 0.006 0.000 0.273 45 L C 1.081 177.997 176.870 0.076 0.000 1.195 45 L CA 0.446 55.339 54.840 0.087 0.000 0.882 45 L CB 0.400 42.488 42.059 0.047 0.000 1.133 45 L HN 0.709 nan 8.230 nan 0.000 0.483 46 I N 3.349 123.934 120.570 0.026 0.000 4.124 46 I HA 0.147 4.321 4.170 0.006 0.000 0.311 46 I C -0.231 175.649 176.117 -0.394 0.000 1.259 46 I CA -0.000 61.230 61.300 -0.116 0.000 1.315 46 I CB 0.424 38.405 38.000 -0.031 0.000 1.223 46 I HN 0.582 nan 8.210 nan 0.000 0.441 47 H N 0.412 119.597 119.070 0.191 0.000 2.974 47 H HA 0.383 4.942 4.556 0.006 0.000 0.366 47 H C -1.732 173.795 175.328 0.331 0.000 1.155 47 H CA -0.323 55.852 56.048 0.211 0.000 1.186 47 H CB 1.778 31.647 29.762 0.179 0.000 1.799 47 H HN 0.162 nan 8.280 nan 0.000 0.541 48 Y N -0.661 119.764 120.300 0.210 0.000 2.638 48 Y HA 0.701 5.255 4.550 0.006 0.000 0.339 48 Y C -0.809 174.962 175.900 -0.215 0.000 1.084 48 Y CA -1.027 57.045 58.100 -0.045 0.000 1.068 48 Y CB 2.054 40.395 38.460 -0.198 0.000 1.294 48 Y HN 0.479 nan 8.280 nan 0.000 0.480 49 S N 0.475 115.912 115.700 -0.438 0.000 2.603 49 S HA 0.351 4.825 4.470 0.006 0.000 0.274 49 S C -0.887 173.445 174.600 -0.446 0.000 1.168 49 S CA -0.669 57.180 58.200 -0.585 0.000 0.963 49 S CB 0.416 63.081 63.200 -0.892 0.000 1.078 49 S HN 0.799 nan 8.310 nan 0.000 0.477 50 Y N 3.341 123.535 120.300 -0.177 0.000 2.395 50 Y HA 0.339 4.893 4.550 0.006 0.000 0.293 50 Y C 1.748 177.564 175.900 -0.140 0.000 1.123 50 Y CA 0.588 58.617 58.100 -0.119 0.000 1.227 50 Y CB 0.342 38.769 38.460 -0.056 0.000 1.012 50 Y HN 0.884 nan 8.280 nan 0.000 0.552 51 G N -1.804 106.977 108.800 -0.031 0.000 2.325 51 G HA2 0.125 4.089 3.960 0.006 0.000 0.295 51 G HA3 0.125 4.089 3.960 0.006 0.000 0.295 51 G C 0.172 175.029 174.900 -0.073 0.000 1.274 51 G CA -0.269 44.798 45.100 -0.056 0.000 0.857 51 G HN -0.214 nan 8.290 nan 0.000 0.499 52 V N -0.027 119.863 119.914 -0.040 0.000 2.409 52 V HA -0.207 3.916 4.120 0.006 0.000 0.261 52 V C 1.176 177.261 176.094 -0.014 0.000 1.099 52 V CA 2.280 64.566 62.300 -0.022 0.000 1.100 52 V CB -0.468 31.353 31.823 -0.003 0.000 0.677 52 V HN 0.626 nan 8.190 nan 0.000 0.460 53 N N -0.592 118.099 118.700 -0.015 0.000 2.598 53 N HA 0.224 4.968 4.740 0.006 0.000 0.295 53 N C -0.588 174.915 175.510 -0.011 0.000 1.729 53 N CA 0.195 53.242 53.050 -0.006 0.000 0.877 53 N CB 1.457 39.946 38.487 0.004 0.000 1.405 53 N HN 0.411 nan 8.380 nan 0.000 0.491 54 S N -0.157 115.518 115.700 -0.042 0.000 2.521 54 S HA 0.670 5.143 4.470 0.006 0.000 0.295 54 S C -0.867 173.657 174.600 -0.126 0.000 1.098 54 S CA -0.036 58.126 58.200 -0.064 0.000 0.999 54 S CB 1.396 64.576 63.200 -0.033 0.000 1.034 54 S HN 0.058 nan 8.310 nan 0.000 0.483 55 T N 4.579 119.056 114.554 -0.129 0.000 3.186 55 T HA 0.387 4.741 4.350 0.006 0.000 0.320 55 T C -1.679 172.903 174.700 -0.198 0.000 0.955 55 T CA -0.722 61.312 62.100 -0.109 0.000 1.030 55 T CB 1.033 69.895 68.868 -0.010 0.000 1.013 55 T HN 0.593 nan 8.240 nan 0.000 0.454 56 E N 2.104 122.064 120.200 -0.399 0.000 2.256 56 E HA 0.509 4.863 4.350 0.006 0.000 0.267 56 E C -0.550 175.850 176.600 -0.332 0.000 0.892 56 E CA -1.093 54.988 56.400 -0.532 0.000 0.775 56 E CB 2.198 31.189 29.700 -1.182 0.000 1.207 56 E HN 0.268 nan 8.360 nan 0.000 0.420 57 K N 0.453 120.784 120.400 -0.115 0.000 2.258 57 K HA 0.393 4.717 4.320 0.006 0.000 0.264 57 K C 0.645 177.300 176.600 0.092 0.000 1.007 57 K CA 0.027 56.321 56.287 0.010 0.000 0.941 57 K CB 0.679 33.191 32.500 0.020 0.000 0.966 57 K HN 0.621 nan 8.250 nan 0.000 0.480 58 G N 0.218 109.050 108.800 0.053 0.000 2.509 58 G HA2 0.002 3.966 3.960 0.006 0.000 0.269 58 G HA3 0.002 3.966 3.960 0.006 0.000 0.269 58 G C -0.038 174.917 174.900 0.092 0.000 1.416 58 G CA -0.380 44.804 45.100 0.140 0.000 1.052 58 G HN 0.646 nan 8.290 nan 0.000 0.542 59 D N -1.136 119.315 120.400 0.085 0.000 2.323 59 D HA 0.008 4.652 4.640 0.006 0.000 0.209 59 D C 0.557 176.874 176.300 0.028 0.000 0.973 59 D CA 0.477 54.518 54.000 0.069 0.000 0.874 59 D CB 0.511 41.367 40.800 0.094 0.000 0.930 59 D HN 0.020 nan 8.370 nan 0.000 0.521 60 L N 0.671 121.897 121.223 0.006 0.000 2.341 60 L HA 0.265 4.608 4.340 0.006 0.000 0.278 60 L C -0.393 176.450 176.870 -0.046 0.000 1.005 60 L CA -0.393 54.421 54.840 -0.044 0.000 0.818 60 L CB 2.061 44.064 42.059 -0.094 0.000 1.259 60 L HN -0.333 nan 8.230 nan 0.000 0.418 61 S N 2.493 118.171 115.700 -0.035 0.000 2.562 61 S HA 0.423 4.897 4.470 0.006 0.000 0.281 61 S C -0.246 174.352 174.600 -0.002 0.000 1.333 61 S CA -0.272 57.916 58.200 -0.020 0.000 1.052 61 S CB 0.976 64.173 63.200 -0.005 0.000 0.884 61 S HN 0.688 nan 8.310 nan 0.000 0.506 62 S N 1.102 116.808 115.700 0.009 0.000 2.556 62 S HA 0.370 4.844 4.470 0.006 0.000 0.271 62 S C -0.912 173.739 174.600 0.085 0.000 1.135 62 S CA -0.864 57.374 58.200 0.064 0.000 0.858 62 S CB 0.978 64.206 63.200 0.046 0.000 1.114 62 S HN 0.725 nan 8.310 nan 0.000 0.468 66 T N -0.995 113.435 114.554 -0.208 0.000 2.942 66 T HA 0.899 5.253 4.350 0.006 0.000 0.289 66 T C 0.028 174.399 174.700 -0.548 0.000 1.044 66 T CA -0.397 61.519 62.100 -0.305 0.000 1.023 66 T CB 1.120 69.882 68.868 -0.177 0.000 1.123 66 T HN 2.030 nan 8.240 nan 0.000 0.512 67 V N -1.508 118.060 119.914 -0.576 0.000 2.914 67 V HA 0.905 5.029 4.120 0.006 0.000 0.314 67 V C -0.277 175.714 176.094 -0.171 0.000 1.084 67 V CA -0.892 61.103 62.300 -0.508 0.000 0.963 67 V CB 1.556 32.937 31.823 -0.737 0.000 1.025 67 V HN 1.101 nan 8.190 nan 0.000 0.432 68 S N 1.549 117.219 115.700 -0.050 0.000 2.500 68 S HA 0.811 5.285 4.470 0.006 0.000 0.301 68 S C -0.537 174.219 174.600 0.259 0.000 1.092 68 S CA -0.712 57.530 58.200 0.070 0.000 1.030 68 S CB 1.515 64.725 63.200 0.016 0.000 1.031 68 S HN 0.964 nan 8.310 nan 0.000 0.483 69 R N 4.603 125.219 120.500 0.193 0.000 2.639 69 R HA 0.480 4.824 4.340 0.006 0.000 0.273 69 R C -0.137 176.211 176.300 0.081 0.000 1.732 69 R CA -0.002 56.198 56.100 0.166 0.000 1.586 69 R CB -0.533 29.797 30.300 0.051 0.000 1.263 69 R HN 0.746 nan 8.270 nan 0.000 0.615 70 I N 0.199 120.821 120.570 0.087 0.000 3.030 70 I HA 0.142 4.316 4.170 0.006 0.000 0.270 70 I C 0.593 176.746 176.117 0.061 0.000 1.211 70 I CA 0.588 61.921 61.300 0.055 0.000 1.479 70 I CB 0.180 38.204 38.000 0.040 0.000 1.105 70 I HN 0.197 nan 8.210 nan 0.000 0.447 71 R N -1.164 119.392 120.500 0.094 0.000 2.808 71 R HA 0.340 4.683 4.340 0.006 0.000 0.272 71 R C 0.678 177.021 176.300 0.070 0.000 0.995 71 R CA -0.411 55.747 56.100 0.097 0.000 0.917 71 R CB 1.656 32.058 30.300 0.170 0.000 1.217 71 R HN -0.220 nan 8.270 nan 0.000 0.471 72 T N 0.656 115.228 114.554 0.029 0.000 2.821 72 T HA -0.105 4.248 4.350 0.006 0.000 0.267 72 T C 0.948 175.625 174.700 -0.039 0.000 1.046 72 T CA 1.429 63.521 62.100 -0.013 0.000 1.139 72 T CB -0.000 68.858 68.868 -0.015 0.000 0.871 72 T HN 0.511 nan 8.240 nan 0.000 0.454 73 E N 0.352 120.509 120.200 -0.071 0.000 2.208 73 E HA 0.002 4.355 4.350 0.006 0.000 0.193 73 E C 0.468 176.865 176.600 -0.338 0.000 0.988 73 E CA 0.775 57.028 56.400 -0.245 0.000 0.828 73 E CB 0.051 29.522 29.700 -0.383 0.000 0.763 73 E HN 0.577 nan 8.360 nan 0.000 0.478 74 H N -0.961 118.161 119.070 0.088 0.000 2.489 74 H HA 0.285 4.845 4.556 0.006 0.000 0.343 74 H C -1.114 174.370 175.328 0.260 0.000 1.086 74 H CA -0.601 55.534 56.048 0.145 0.000 1.198 74 H CB 1.030 30.858 29.762 0.109 0.000 1.490 74 H HN 0.033 nan 8.280 nan 0.000 0.504 75 F N 5.130 125.203 119.950 0.204 0.000 2.646 75 F HA 0.235 4.765 4.527 0.006 0.000 0.336 75 F C -2.667 173.393 175.800 0.434 0.000 1.437 75 F CA -2.013 56.126 58.000 0.231 0.000 1.142 75 F CB 1.355 40.435 39.000 0.134 0.000 1.530 75 F HN 0.281 nan 8.300 nan 0.000 0.591 76 P HA 0.126 nan 4.420 nan 0.000 0.279 76 P C -0.952 176.209 177.300 -0.233 0.000 1.239 76 P CA -0.160 63.001 63.100 0.103 0.000 0.789 76 P CB 2.494 34.218 31.700 0.040 0.000 0.933 77 L N 2.795 123.718 121.223 -0.500 0.000 2.309 77 L HA 0.477 4.821 4.340 0.006 0.000 0.282 77 L C -0.348 176.190 176.870 -0.554 0.000 1.036 77 L CA 0.066 54.381 54.840 -0.876 0.000 0.806 77 L CB 1.240 42.312 42.059 -1.645 0.000 1.220 77 L HN 0.328 nan 8.230 nan 0.000 0.429 78 T N 5.652 119.927 114.554 -0.465 0.000 2.812 78 T HA 0.439 4.793 4.350 0.006 0.000 0.282 78 T C -0.918 173.591 174.700 -0.319 0.000 0.990 78 T CA -0.383 61.520 62.100 -0.328 0.000 0.960 78 T CB 1.439 70.169 68.868 -0.231 0.000 0.948 78 T HN 0.208 nan 8.240 nan 0.000 0.438 79 L N 4.162 125.200 121.223 -0.309 0.000 2.277 79 L HA 0.412 4.756 4.340 0.006 0.000 0.284 79 L C 1.350 178.110 176.870 -0.183 0.000 1.028 79 L CA -0.308 54.347 54.840 -0.308 0.000 0.835 79 L CB 0.847 42.660 42.059 -0.411 0.000 1.215 79 L HN 0.616 nan 8.230 nan 0.000 0.425 80 E N 1.360 121.483 120.200 -0.130 0.000 2.051 80 E HA -0.062 4.292 4.350 0.006 0.000 0.192 80 E C 0.382 176.962 176.600 -0.035 0.000 0.991 80 E CA 0.905 57.262 56.400 -0.071 0.000 0.799 80 E CB 0.216 29.886 29.700 -0.050 0.000 0.748 80 E HN 0.571 nan 8.360 nan 0.000 0.449 81 S N -0.463 115.236 115.700 -0.003 0.000 2.733 81 S HA 0.647 5.120 4.470 0.006 0.000 0.294 81 S C -0.421 174.241 174.600 0.103 0.000 1.149 81 S CA -0.625 57.596 58.200 0.036 0.000 1.034 81 S CB 1.965 65.190 63.200 0.041 0.000 1.015 81 S HN 0.189 nan 8.310 nan 0.000 0.486 82 A N 3.918 126.801 122.820 0.104 0.000 2.462 82 A HA 0.637 4.961 4.320 0.006 0.000 0.243 82 A C 0.630 178.352 177.584 0.230 0.000 1.076 82 A CA -0.540 51.633 52.037 0.225 0.000 0.773 82 A CB 0.133 19.215 19.000 0.136 0.000 1.010 82 A HN 1.081 nan 8.150 nan 0.000 0.493 83 R N 1.821 122.490 120.500 0.282 0.000 2.744 83 R HA 0.564 4.907 4.340 0.006 0.000 0.279 83 R C -2.742 173.561 176.300 0.005 0.000 0.977 83 R CA -1.766 54.349 56.100 0.026 0.000 0.906 83 R CB 1.032 31.261 30.300 -0.119 0.000 1.197 83 R HN 0.296 nan 8.270 nan 0.000 0.463 84 P HA -0.268 nan 4.420 nan 0.000 0.218 84 P C 1.120 178.449 177.300 0.049 0.000 1.150 84 P CA 1.733 64.875 63.100 0.070 0.000 0.841 84 P CB 0.153 31.889 31.700 0.060 0.000 0.784 85 S N -2.099 113.567 115.700 -0.056 0.000 2.515 85 S HA -0.134 4.340 4.470 0.006 0.000 0.231 85 S C 1.631 176.223 174.600 -0.013 0.000 0.987 85 S CA 0.542 58.705 58.200 -0.062 0.000 0.936 85 S CB -0.956 62.169 63.200 -0.125 0.000 0.766 85 S HN 0.213 nan 8.310 nan 0.000 0.528 86 H N 0.989 120.136 119.070 0.129 0.000 2.529 86 H HA 0.140 4.700 4.556 0.006 0.000 0.277 86 H C 0.513 175.997 175.328 0.260 0.000 0.999 86 H CA 0.591 56.755 56.048 0.192 0.000 1.256 86 H CB -0.873 28.976 29.762 0.144 0.000 1.402 86 H HN 0.262 nan 8.280 nan 0.000 0.566 87 T N 2.593 117.322 114.554 0.291 0.000 2.738 87 T HA 0.203 4.557 4.350 0.006 0.000 0.277 87 T C 0.542 175.363 174.700 0.201 0.000 0.981 87 T CA 0.543 62.796 62.100 0.255 0.000 1.211 87 T CB -0.070 68.920 68.868 0.202 0.000 0.932 87 T HN 0.543 nan 8.240 nan 0.000 0.522 88 S N 2.677 118.501 115.700 0.207 0.000 2.655 88 S HA 0.320 4.793 4.470 0.006 0.000 0.273 88 S C -1.623 172.996 174.600 0.032 0.000 1.177 88 S CA -1.215 57.015 58.200 0.049 0.000 0.918 88 S CB 1.298 64.443 63.200 -0.091 0.000 1.217 88 S HN 0.606 nan 8.310 nan 0.000 0.492 89 Q N 0.155 119.908 119.800 -0.079 0.000 2.257 89 Q HA 0.571 4.914 4.340 0.006 0.000 0.255 89 Q C -1.985 173.943 176.000 -0.120 0.000 0.920 89 Q CA -0.550 55.239 55.803 -0.023 0.000 0.927 89 Q CB 0.689 29.413 28.738 -0.024 0.000 1.229 89 Q HN 0.620 nan 8.270 nan 0.000 0.433 90 Y N 3.545 123.935 120.300 0.150 0.000 2.335 90 Y HA 0.443 4.997 4.550 0.006 0.000 0.338 90 Y C -0.575 175.557 175.900 0.388 0.000 0.977 90 Y CA -0.634 57.645 58.100 0.298 0.000 1.114 90 Y CB 1.202 39.816 38.460 0.257 0.000 1.182 90 Y HN 0.492 nan 8.280 nan 0.000 0.463 91 L N 3.679 125.226 121.223 0.540 0.000 2.362 91 L HA 0.546 4.890 4.340 0.006 0.000 0.275 91 L C -0.726 176.330 176.870 0.310 0.000 0.998 91 L CA -0.630 54.446 54.840 0.392 0.000 0.820 91 L CB 1.695 43.959 42.059 0.341 0.000 1.270 91 L HN 0.686 nan 8.230 nan 0.000 0.415 92 c N 3.225 121.784 118.600 -0.069 0.000 2.358 92 c HA 0.950 5.524 4.570 0.006 0.000 0.342 92 c C 0.198 174.192 174.090 -0.160 0.000 1.234 92 c CA -0.225 55.824 56.329 -0.466 0.000 1.969 92 c CB 0.665 42.622 42.510 -0.922 0.000 2.346 92 c HN 0.922 nan 8.230 nan 0.000 0.525 93 A N 3.315 126.050 122.820 -0.142 0.000 2.556 93 A HA 0.923 5.247 4.320 0.006 0.000 0.294 93 A C -0.653 176.986 177.584 0.092 0.000 1.091 93 A CA -0.158 51.733 52.037 -0.244 0.000 0.704 93 A CB 1.643 20.166 19.000 -0.795 0.000 1.300 93 A HN 1.620 nan 8.150 nan 0.000 0.406 94 S N -0.238 115.525 115.700 0.104 0.000 2.546 94 S HA 0.842 5.316 4.470 0.006 0.000 0.274 94 S C -0.480 174.267 174.600 0.245 0.000 1.121 94 S CA 0.044 58.405 58.200 0.268 0.000 0.887 94 S CB 1.496 64.883 63.200 0.311 0.000 1.094 94 S HN 1.816 nan 8.310 nan 0.000 0.474 95 T N -0.469 114.185 114.554 0.167 0.000 2.888 95 T HA 0.735 5.088 4.350 0.006 0.000 0.284 95 T C 0.277 174.720 174.700 -0.428 0.000 1.017 95 T CA -0.523 61.566 62.100 -0.019 0.000 1.022 95 T CB 1.171 70.104 68.868 0.109 0.000 1.013 95 T HN 1.209 nan 8.240 nan 0.000 0.465 96 S N 1.969 117.421 115.700 -0.415 0.000 2.585 96 S HA 0.273 4.747 4.470 0.006 0.000 0.273 96 S C 0.907 175.499 174.600 -0.013 0.000 1.339 96 S CA -0.943 56.987 58.200 -0.450 0.000 1.028 96 S CB 0.756 63.943 63.200 -0.021 0.000 0.906 96 S HN 0.808 nan 8.310 nan 0.000 0.528 97 R N 0.472 121.008 120.500 0.060 0.000 2.276 97 R HA 0.195 4.538 4.340 0.006 0.000 0.196 97 R C 0.674 177.086 176.300 0.187 0.000 0.961 97 R CA 0.352 56.558 56.100 0.177 0.000 1.024 97 R CB 0.023 30.397 30.300 0.124 0.000 0.940 97 R HN 0.520 nan 8.270 nan 0.000 0.480 98 R N -0.297 120.226 120.500 0.038 0.000 2.758 98 R HA 0.399 4.742 4.340 0.006 0.000 0.265 98 R C 0.624 176.709 176.300 -0.358 0.000 1.016 98 R CA 0.016 56.055 56.100 -0.102 0.000 1.040 98 R CB 1.310 31.590 30.300 -0.034 0.000 1.152 98 R HN 0.131 nan 8.270 nan 0.000 0.503 99 G N 0.504 109.079 108.800 -0.375 0.000 2.596 99 G HA2 -0.375 3.589 3.960 0.006 0.000 0.304 99 G HA3 -0.375 3.589 3.960 0.006 0.000 0.304 99 G C 0.618 175.136 174.900 -0.637 0.000 1.189 99 G CA 0.599 45.475 45.100 -0.374 0.000 0.986 99 G HN 0.506 nan 8.290 nan 0.000 0.548 100 S N 0.501 115.958 115.700 -0.404 0.000 2.597 100 S HA 0.507 4.981 4.470 0.006 0.000 0.224 100 S C 0.403 174.920 174.600 -0.138 0.000 0.955 100 S CA 0.799 58.834 58.200 -0.275 0.000 0.933 100 S CB -0.571 62.566 63.200 -0.106 0.000 0.788 100 S HN 0.830 nan 8.310 nan 0.000 0.488 106 Q N 2.806 122.360 119.800 -0.410 0.000 2.257 106 Q HA 0.389 4.732 4.340 0.006 0.000 0.255 106 Q C -1.665 174.024 176.000 -0.517 0.000 0.920 106 Q CA -0.532 55.049 55.803 -0.369 0.000 0.927 106 Q CB 0.834 29.380 28.738 -0.321 0.000 1.229 106 Q HN 0.421 nan 8.270 nan 0.000 0.433 107 Y N 2.859 123.087 120.300 -0.120 0.000 2.328 107 Y HA 0.389 4.942 4.550 0.006 0.000 0.336 107 Y C -0.894 174.909 175.900 -0.163 0.000 0.960 107 Y CA -0.658 57.415 58.100 -0.044 0.000 1.134 107 Y CB 1.034 39.507 38.460 0.023 0.000 1.166 107 Y HN 0.522 nan 8.280 nan 0.000 0.464 108 F N 1.550 121.531 119.950 0.051 0.000 2.404 108 F HA 0.579 5.109 4.527 0.006 0.000 0.339 108 F C 1.102 176.890 175.800 -0.019 0.000 1.105 108 F CA -0.612 57.385 58.000 -0.005 0.000 1.087 108 F CB 1.195 40.152 39.000 -0.071 0.000 1.143 108 F HN 0.619 nan 8.300 nan 0.000 0.491 109 G N 2.452 111.318 108.800 0.110 0.000 2.651 109 G HA2 0.283 4.247 3.960 0.006 0.000 0.260 109 G HA3 0.283 4.247 3.960 0.006 0.000 0.260 109 G C -2.039 172.897 174.900 0.061 0.000 1.216 109 G CA -1.065 44.053 45.100 0.030 0.000 0.913 109 G HN 0.472 nan 8.290 nan 0.000 0.535 110 P HA 0.170 nan 4.420 nan 0.000 0.237 110 P C 0.904 178.190 177.300 -0.022 0.000 1.178 110 P CA 1.042 64.140 63.100 -0.004 0.000 0.766 110 P CB 0.116 31.809 31.700 -0.011 0.000 0.876 111 G N -1.165 107.649 108.800 0.023 0.000 2.733 111 G HA2 -0.106 3.858 3.960 0.006 0.000 0.686 111 G HA3 -0.106 3.858 3.960 0.006 0.000 0.686 111 G C -0.756 174.136 174.900 -0.013 0.000 1.373 111 G CA -0.784 44.345 45.100 0.048 0.000 0.838 111 G HN 0.087 nan 8.290 nan 0.000 0.588 112 T N 1.361 115.957 114.554 0.070 0.000 2.792 112 T HA 0.583 4.937 4.350 0.006 0.000 0.280 112 T C 0.486 175.164 174.700 -0.036 0.000 0.990 112 T CA -0.541 61.542 62.100 -0.028 0.000 0.960 112 T CB 1.308 70.222 68.868 0.076 0.000 0.939 112 T HN 0.642 nan 8.240 nan 0.000 0.439 113 R N 2.811 123.139 120.500 -0.288 0.000 2.198 113 R HA 0.482 4.826 4.340 0.006 0.000 0.339 113 R C -0.922 175.327 176.300 -0.085 0.000 1.020 113 R CA -0.650 55.319 56.100 -0.218 0.000 0.864 113 R CB 0.317 30.347 30.300 -0.450 0.000 1.105 113 R HN 0.388 nan 8.270 nan 0.000 0.463 114 L N 2.890 124.219 121.223 0.176 0.000 2.307 114 L HA 0.494 4.838 4.340 0.006 0.000 0.284 114 L C -0.960 176.110 176.870 0.333 0.000 1.023 114 L CA 0.202 55.193 54.840 0.252 0.000 0.810 114 L CB 2.255 44.442 42.059 0.215 0.000 1.231 114 L HN 0.456 nan 8.230 nan 0.000 0.423 115 T N 4.488 119.241 114.554 0.332 0.000 2.840 115 T HA 0.508 4.861 4.350 0.006 0.000 0.287 115 T C -0.833 173.980 174.700 0.188 0.000 0.991 115 T CA -0.390 61.835 62.100 0.208 0.000 0.964 115 T CB 1.427 70.286 68.868 -0.015 0.000 0.954 115 T HN 0.344 nan 8.240 nan 0.000 0.438 116 V N 3.571 123.607 119.914 0.204 0.000 2.350 116 V HA 0.509 4.633 4.120 0.006 0.000 0.276 116 V C 0.690 176.915 176.094 0.218 0.000 1.028 116 V CA -0.549 61.867 62.300 0.194 0.000 0.860 116 V CB 1.245 33.180 31.823 0.187 0.000 0.990 116 V HN 0.936 nan 8.190 nan 0.000 0.453 117 T N 2.386 117.082 114.554 0.236 0.000 2.929 117 T HA 0.318 4.671 4.350 0.006 0.000 0.284 117 T C 0.901 175.698 174.700 0.162 0.000 1.014 117 T CA -0.342 61.917 62.100 0.266 0.000 1.051 117 T CB 1.809 70.922 68.868 0.409 0.000 1.028 117 T HN 0.804 nan 8.240 nan 0.000 0.485 118 E N 1.502 121.770 120.200 0.114 0.000 2.152 118 E HA 0.034 4.387 4.350 0.006 0.000 0.192 118 E C 0.015 176.658 176.600 0.070 0.000 0.983 118 E CA 0.983 57.427 56.400 0.074 0.000 0.818 118 E CB 0.263 29.988 29.700 0.042 0.000 0.758 118 E HN 0.601 nan 8.360 nan 0.000 0.467 119 D N -1.376 119.074 120.400 0.083 0.000 2.990 119 D HA 0.095 4.739 4.640 0.006 0.000 0.227 119 D C 0.445 176.823 176.300 0.129 0.000 1.249 119 D CA -0.385 53.663 54.000 0.079 0.000 0.891 119 D CB 1.182 42.007 40.800 0.042 0.000 1.647 119 D HN 0.008 nan 8.370 nan 0.000 0.530 120 L N 2.868 124.183 121.223 0.152 0.000 2.549 120 L HA -0.092 4.252 4.340 0.006 0.000 0.229 120 L C 2.162 179.221 176.870 0.316 0.000 1.158 120 L CA 0.769 55.754 54.840 0.241 0.000 0.842 120 L CB -0.089 42.129 42.059 0.265 0.000 0.952 120 L HN 0.371 nan 8.230 nan 0.000 0.452 121 K N -1.571 118.939 120.400 0.183 0.000 2.487 121 K HA -0.023 4.301 4.320 0.006 0.000 0.192 121 K C 0.917 177.564 176.600 0.079 0.000 1.027 121 K CA 0.338 56.708 56.287 0.138 0.000 1.054 121 K CB -0.050 32.418 32.500 -0.054 0.000 0.824 121 K HN 0.193 nan 8.250 nan 0.000 0.510 122 N N 1.279 120.056 118.700 0.128 0.000 2.494 122 N HA -0.007 4.737 4.740 0.006 0.000 0.182 122 N C -0.151 175.546 175.510 0.311 0.000 1.076 122 N CA 0.297 53.437 53.050 0.150 0.000 0.908 122 N CB 0.209 38.657 38.487 -0.065 0.000 0.967 122 N HN -0.001 nan 8.380 nan 0.000 0.449 123 V N 1.942 121.998 119.914 0.237 0.000 2.455 123 V HA 0.239 4.362 4.120 0.006 0.000 0.273 123 V C -0.376 175.699 176.094 -0.032 0.000 1.045 123 V CA -0.087 62.414 62.300 0.336 0.000 0.976 123 V CB -0.116 31.872 31.823 0.274 0.000 0.993 123 V HN -0.056 nan 8.190 nan 0.000 0.475 124 F N 6.199 126.306 119.950 0.262 0.000 2.556 124 F HA 0.568 5.098 4.527 0.006 0.000 0.314 124 F C -2.215 173.378 175.800 -0.346 0.000 1.106 124 F CA -2.331 55.689 58.000 0.033 0.000 0.911 124 F CB 2.683 41.722 39.000 0.065 0.000 1.190 124 F HN 0.315 nan 8.300 nan 0.000 0.448 125 P HA 0.199 nan 4.420 nan 0.000 0.274 125 P C -2.758 174.285 177.300 -0.428 0.000 1.246 125 P CA -1.641 60.847 63.100 -1.019 0.000 0.795 125 P CB 0.285 31.675 31.700 -0.516 0.000 1.006 126 P HA 0.164 nan 4.420 nan 0.000 0.271 126 P C -0.362 176.919 177.300 -0.032 0.000 1.218 126 P CA 0.177 63.257 63.100 -0.035 0.000 0.780 126 P CB 0.779 32.419 31.700 -0.100 0.000 0.901 127 E N 0.597 120.820 120.200 0.039 0.000 2.216 127 E HA 0.398 4.752 4.350 0.006 0.000 0.279 127 E C -0.692 175.928 176.600 0.033 0.000 0.997 127 E CA -0.920 55.492 56.400 0.020 0.000 0.817 127 E CB 1.418 31.135 29.700 0.028 0.000 1.096 127 E HN 0.182 nan 8.360 nan 0.000 0.393 128 V N 1.813 121.725 119.914 -0.002 0.000 2.487 128 V HA 0.646 4.770 4.120 0.006 0.000 0.298 128 V C -0.535 175.540 176.094 -0.032 0.000 1.028 128 V CA -0.669 61.623 62.300 -0.014 0.000 0.860 128 V CB 1.553 33.337 31.823 -0.064 0.000 0.991 128 V HN 0.767 nan 8.190 nan 0.000 0.427 129 A N 4.327 127.138 122.820 -0.016 0.000 2.398 129 A HA 0.869 5.192 4.320 0.006 0.000 0.301 129 A C -1.085 176.398 177.584 -0.168 0.000 1.041 129 A CA -0.551 51.400 52.037 -0.143 0.000 0.711 129 A CB 1.913 20.788 19.000 -0.209 0.000 1.240 129 A HN 0.607 nan 8.150 nan 0.000 0.420 130 V N 2.261 122.024 119.914 -0.252 0.000 2.472 130 V HA 0.523 4.646 4.120 0.006 0.000 0.290 130 V C -1.046 174.866 176.094 -0.303 0.000 1.037 130 V CA -0.101 62.148 62.300 -0.086 0.000 0.908 130 V CB 1.009 32.862 31.823 0.051 0.000 0.985 130 V HN 0.687 nan 8.190 nan 0.000 0.454 131 F N 2.474 122.479 119.950 0.091 0.000 2.449 131 F HA 0.464 4.994 4.527 0.006 0.000 0.342 131 F C 0.662 176.434 175.800 -0.046 0.000 1.127 131 F CA -0.695 57.324 58.000 0.031 0.000 0.975 131 F CB 1.230 40.242 39.000 0.021 0.000 1.146 131 F HN 0.468 nan 8.300 nan 0.000 0.444 132 E N 3.849 124.079 120.200 0.050 0.000 2.390 132 E HA 0.192 4.545 4.350 0.006 0.000 0.261 132 E C -2.242 174.187 176.600 -0.285 0.000 1.076 132 E CA -1.754 54.541 56.400 -0.175 0.000 0.905 132 E CB 0.229 29.923 29.700 -0.011 0.000 0.984 132 E HN 0.263 nan 8.360 nan 0.000 0.427 133 P HA -0.072 nan 4.420 nan 0.000 0.265 133 P C -0.550 176.579 177.300 -0.285 0.000 1.193 133 P CA 0.170 62.948 63.100 -0.537 0.000 0.765 133 P CB 0.626 31.766 31.700 -0.934 0.000 0.823 134 S N 1.683 117.281 115.700 -0.170 0.000 2.549 134 S HA -0.013 4.460 4.470 0.006 0.000 0.283 134 S C 1.374 175.940 174.600 -0.056 0.000 1.320 134 S CA -0.187 57.964 58.200 -0.082 0.000 1.058 134 S CB 0.355 63.517 63.200 -0.063 0.000 0.882 134 S HN 0.389 nan 8.310 nan 0.000 0.498 135 E N 3.943 124.139 120.200 -0.007 0.000 2.152 135 E HA 0.056 4.409 4.350 0.006 0.000 0.192 135 E C 1.987 178.603 176.600 0.027 0.000 0.983 135 E CA 1.500 57.917 56.400 0.029 0.000 0.818 135 E CB -0.473 29.257 29.700 0.051 0.000 0.758 135 E HN 0.758 nan 8.360 nan 0.000 0.467 136 A N 0.614 123.440 122.820 0.011 0.000 1.969 136 A HA -0.194 4.129 4.320 0.006 0.000 0.218 136 A C 2.164 179.766 177.584 0.029 0.000 1.169 136 A CA 1.642 53.686 52.037 0.011 0.000 0.635 136 A CB -0.526 18.463 19.000 -0.019 0.000 0.810 136 A HN 0.385 nan 8.150 nan 0.000 0.445 137 E N -0.071 120.134 120.200 0.007 0.000 2.047 137 E HA -0.154 4.200 4.350 0.006 0.000 0.191 137 E C 1.879 178.507 176.600 0.046 0.000 0.987 137 E CA 1.151 57.566 56.400 0.024 0.000 0.799 137 E CB -0.215 29.466 29.700 -0.030 0.000 0.752 137 E HN 0.645 nan 8.360 nan 0.000 0.449 138 I N 0.943 121.527 120.570 0.024 0.000 2.127 138 I HA -0.295 3.878 4.170 0.006 0.000 0.241 138 I C 2.548 178.703 176.117 0.063 0.000 1.075 138 I CA 1.290 62.617 61.300 0.045 0.000 1.334 138 I CB -0.229 37.810 38.000 0.065 0.000 1.040 138 I HN 0.066 nan 8.210 nan 0.000 0.405 139 S N -0.869 114.875 115.700 0.072 0.000 2.382 139 S HA -0.270 4.204 4.470 0.006 0.000 0.228 139 S C 1.959 176.615 174.600 0.094 0.000 1.027 139 S CA 1.556 59.802 58.200 0.076 0.000 0.991 139 S CB -0.429 62.816 63.200 0.075 0.000 0.823 139 S HN 0.517 nan 8.310 nan 0.000 0.469 140 H N 0.834 119.906 119.070 0.004 0.000 2.431 140 H HA 0.060 4.619 4.556 0.006 0.000 0.295 140 H C 2.188 177.515 175.328 -0.001 0.000 1.038 140 H CA 1.808 57.855 56.048 -0.001 0.000 1.360 140 H CB 0.109 29.867 29.762 -0.007 0.000 1.433 140 H HN 0.467 nan 8.280 nan 0.000 0.536 141 T N -3.815 110.749 114.554 0.016 0.000 2.959 141 T HA 0.090 4.443 4.350 0.006 0.000 0.254 141 T C 0.520 175.210 174.700 -0.017 0.000 1.003 141 T CA 0.044 62.125 62.100 -0.030 0.000 0.950 141 T CB 0.420 69.300 68.868 0.019 0.000 1.090 141 T HN 0.181 nan 8.240 nan 0.000 0.503 142 Q N 0.347 120.152 119.800 0.009 0.000 2.494 142 Q HA -0.129 4.215 4.340 0.006 0.000 0.266 142 Q C -0.629 175.392 176.000 0.036 0.000 1.053 142 Q CA 1.155 56.974 55.803 0.027 0.000 1.029 142 Q CB -1.889 26.859 28.738 0.017 0.000 1.423 142 Q HN 0.718 nan 8.270 nan 0.000 0.516 143 K N -0.863 119.551 120.400 0.023 0.000 2.444 143 K HA 0.853 5.177 4.320 0.006 0.000 0.252 143 K C -0.921 175.664 176.600 -0.024 0.000 0.993 143 K CA -0.173 56.119 56.287 0.008 0.000 0.847 143 K CB 2.185 34.676 32.500 -0.014 0.000 1.340 143 K HN 0.080 nan 8.250 nan 0.000 0.446 144 A N 1.167 123.947 122.820 -0.066 0.000 2.385 144 A HA 0.486 4.810 4.320 0.006 0.000 0.290 144 A C -1.086 176.339 177.584 -0.265 0.000 1.094 144 A CA -0.637 51.282 52.037 -0.196 0.000 0.729 144 A CB 1.149 20.003 19.000 -0.243 0.000 1.194 144 A HN 0.508 nan 8.150 nan 0.000 0.442 145 T N 3.428 117.816 114.554 -0.277 0.000 2.758 145 T HA 0.535 4.889 4.350 0.006 0.000 0.285 145 T C -0.244 174.258 174.700 -0.331 0.000 0.981 145 T CA -0.132 61.804 62.100 -0.273 0.000 0.965 145 T CB 0.411 69.174 68.868 -0.174 0.000 0.927 145 T HN 0.401 nan 8.240 nan 0.000 0.448 146 L N 3.366 124.351 121.223 -0.397 0.000 2.334 146 L HA 0.587 4.930 4.340 0.006 0.000 0.277 146 L C -0.000 176.834 176.870 -0.060 0.000 1.075 146 L CA -0.605 54.059 54.840 -0.294 0.000 0.804 146 L CB 1.101 42.922 42.059 -0.397 0.000 1.174 146 L HN 0.342 nan 8.230 nan 0.000 0.438 147 V N 1.572 121.594 119.914 0.180 0.000 2.513 147 V HA 0.417 4.541 4.120 0.006 0.000 0.299 147 V C -0.554 175.869 176.094 0.548 0.000 1.035 147 V CA -0.620 61.876 62.300 0.326 0.000 0.889 147 V CB 1.858 33.776 31.823 0.157 0.000 0.988 147 V HN 0.922 nan 8.190 nan 0.000 0.440 148 c N 6.946 125.867 118.600 0.535 0.000 2.379 148 c HA 0.805 5.379 4.570 0.006 0.000 0.323 148 c C -0.945 173.283 174.090 0.230 0.000 1.262 148 c CA -0.558 55.938 56.329 0.277 0.000 1.581 148 c CB 0.466 42.867 42.510 -0.182 0.000 2.221 148 c HN 0.739 nan 8.230 nan 0.000 0.497 149 L N 5.374 126.752 121.223 0.258 0.000 2.333 149 L HA 0.720 5.063 4.340 0.006 0.000 0.280 149 L C 0.284 177.253 176.870 0.164 0.000 1.004 149 L CA -0.080 54.895 54.840 0.226 0.000 0.820 149 L CB 1.414 43.660 42.059 0.312 0.000 1.247 149 L HN 0.888 nan 8.230 nan 0.000 0.416 150 A N 2.369 125.293 122.820 0.173 0.000 2.273 150 A HA 0.797 5.120 4.320 0.006 0.000 0.315 150 A C -0.142 177.653 177.584 0.350 0.000 1.256 150 A CA -0.315 51.848 52.037 0.209 0.000 0.851 150 A CB 0.525 19.608 19.000 0.139 0.000 1.172 150 A HN 0.684 nan 8.150 nan 0.000 0.508 151 T N -1.039 113.675 114.554 0.266 0.000 2.907 151 T HA 0.650 5.004 4.350 0.006 0.000 0.292 151 T C 0.720 175.494 174.700 0.124 0.000 1.043 151 T CA -0.027 62.170 62.100 0.162 0.000 1.003 151 T CB 1.469 70.388 68.868 0.084 0.000 1.084 151 T HN 2.301 nan 8.240 nan 0.000 0.483 152 G N 1.560 110.341 108.800 -0.032 0.000 2.249 152 G HA2 -0.184 3.780 3.960 0.006 0.000 0.273 152 G HA3 -0.184 3.780 3.960 0.006 0.000 0.273 152 G C -0.179 174.734 174.900 0.022 0.000 1.036 152 G CA 0.347 45.396 45.100 -0.086 0.000 0.824 152 G HN 1.313 nan 8.290 nan 0.000 0.504 153 F N -1.121 118.889 119.950 0.100 0.000 2.404 153 F HA 0.820 5.351 4.527 0.007 0.000 0.339 153 F C -0.249 175.795 175.800 0.408 0.000 1.105 153 F CA -2.490 55.597 58.000 0.145 0.000 1.087 153 F CB 1.188 40.206 39.000 0.030 0.000 1.143 153 F HN 0.135 nan 8.300 nan 0.000 0.491 154 Y N 5.027 125.630 120.300 0.505 0.000 2.433 154 Y HA 0.547 5.101 4.550 0.006 0.000 0.337 154 Y C -2.833 173.403 175.900 0.559 0.000 1.026 154 Y CA -2.581 55.828 58.100 0.516 0.000 1.037 154 Y CB 2.536 41.229 38.460 0.388 0.000 1.245 154 Y HN 0.516 nan 8.280 nan 0.000 0.443 155 P HA 0.098 nan 4.420 nan 0.000 0.289 155 P C -0.773 176.462 177.300 -0.108 0.000 1.299 155 P CA -0.123 62.534 63.100 -0.738 0.000 0.766 155 P CB 0.857 31.929 31.700 -1.047 0.000 1.226 156 D N -0.565 119.614 120.400 -0.367 0.000 2.934 156 D HA -0.000 4.644 4.640 0.006 0.000 0.237 156 D C -0.423 175.965 176.300 0.146 0.000 1.158 156 D CA 0.048 53.970 54.000 -0.131 0.000 0.971 156 D CB -1.267 39.114 40.800 -0.698 0.000 1.123 156 D HN 0.243 nan 8.370 nan 0.000 0.467 157 H N -0.079 119.001 119.070 0.017 0.000 2.643 157 H HA 0.506 5.066 4.556 0.006 0.000 0.259 157 H C -0.572 174.625 175.328 -0.219 0.000 1.298 157 H CA -0.797 55.152 56.048 -0.164 0.000 1.301 157 H CB 0.684 30.293 29.762 -0.256 0.000 1.422 157 H HN -0.001 nan 8.280 nan 0.000 0.521 158 V N 2.501 122.385 119.914 -0.051 0.000 2.932 158 V HA 0.280 4.403 4.120 0.006 0.000 0.307 158 V C -0.663 175.415 176.094 -0.027 0.000 1.147 158 V CA -0.745 61.479 62.300 -0.127 0.000 0.951 158 V CB 3.169 34.701 31.823 -0.485 0.000 1.031 158 V HN 0.619 nan 8.190 nan 0.000 0.426 159 E N 3.892 124.091 120.200 -0.003 0.000 2.255 159 E HA 0.481 4.835 4.350 0.006 0.000 0.256 159 E C -1.178 175.432 176.600 0.017 0.000 0.887 159 E CA -0.387 56.050 56.400 0.062 0.000 0.782 159 E CB 2.524 32.321 29.700 0.162 0.000 1.214 159 E HN 0.524 nan 8.360 nan 0.000 0.417 160 L N 2.870 124.099 121.223 0.010 0.000 2.307 160 L HA 0.573 4.916 4.340 0.006 0.000 0.282 160 L C -0.748 176.123 176.870 0.002 0.000 1.051 160 L CA -0.082 54.739 54.840 -0.031 0.000 0.804 160 L CB 0.865 42.892 42.059 -0.054 0.000 1.197 160 L HN 0.622 nan 8.230 nan 0.000 0.431 161 S N 1.813 117.502 115.700 -0.020 0.000 2.541 161 S HA 0.540 5.014 4.470 0.006 0.000 0.271 161 S C -1.574 173.005 174.600 -0.034 0.000 1.133 161 S CA -0.877 57.323 58.200 -0.000 0.000 0.876 161 S CB 0.855 64.095 63.200 0.067 0.000 1.105 161 S HN 0.561 nan 8.310 nan 0.000 0.470 162 W N 0.745 121.999 121.300 -0.077 0.000 2.496 162 W HA 0.687 5.350 4.660 0.005 0.000 0.327 162 W C -1.278 175.141 176.519 -0.167 0.000 1.086 162 W CA -0.084 57.263 57.345 0.002 0.000 1.222 162 W CB 1.252 30.703 29.460 -0.016 0.000 1.304 162 W HN 0.678 nan 8.180 nan 0.000 0.547 163 W N 3.096 124.521 121.300 0.209 0.000 2.647 163 W HA 0.564 5.225 4.660 0.003 0.000 0.328 163 W C -1.306 175.249 176.519 0.059 0.000 1.018 163 W CA -0.926 56.469 57.345 0.083 0.000 1.245 163 W CB 1.136 30.607 29.460 0.018 0.000 1.356 163 W HN -0.170 nan 8.180 nan 0.000 0.443 164 V N 4.956 124.980 119.914 0.182 0.000 2.334 164 V HA 0.247 4.371 4.120 0.006 0.000 0.281 164 V C 0.011 176.124 176.094 0.033 0.000 1.016 164 V CA -1.057 61.258 62.300 0.026 0.000 0.832 164 V CB 1.133 32.994 31.823 0.063 0.000 0.999 164 V HN 0.703 nan 8.190 nan 0.000 0.439 165 N N 4.183 122.873 118.700 -0.017 0.000 2.754 165 N HA -0.207 4.537 4.740 0.006 0.000 0.248 165 N C 1.149 176.734 175.510 0.125 0.000 1.093 165 N CA 1.515 54.592 53.050 0.044 0.000 0.699 165 N CB -1.210 37.289 38.487 0.021 0.000 1.016 165 N HN 1.499 nan 8.380 nan 0.000 0.552 166 G N -2.006 106.923 108.800 0.215 0.000 2.176 166 G HA2 -0.359 3.604 3.960 0.006 0.000 0.253 166 G HA3 -0.359 3.604 3.960 0.006 0.000 0.253 166 G C -0.070 175.094 174.900 0.441 0.000 0.979 166 G CA 0.965 46.231 45.100 0.277 0.000 0.641 166 G HN 0.572 nan 8.290 nan 0.000 0.530 167 K N 0.638 121.230 120.400 0.320 0.000 2.203 167 K HA 0.672 4.995 4.320 0.006 0.000 0.251 167 K C -0.151 176.343 176.600 -0.176 0.000 0.944 167 K CA -0.844 55.530 56.287 0.144 0.000 0.829 167 K CB 2.085 34.611 32.500 0.043 0.000 1.125 167 K HN 0.253 nan 8.250 nan 0.000 0.430 168 E N 1.858 121.600 120.200 -0.763 0.000 2.344 168 E HA 0.163 4.516 4.350 0.006 0.000 0.270 168 E C -0.630 175.614 176.600 -0.594 0.000 1.021 168 E CA -0.641 55.069 56.400 -1.149 0.000 0.887 168 E CB 0.668 29.546 29.700 -1.370 0.000 0.997 168 E HN 0.464 nan 8.360 nan 0.000 0.429 169 V N 2.842 122.457 119.914 -0.499 0.000 2.547 169 V HA 0.347 4.470 4.120 0.006 0.000 0.299 169 V C 0.230 176.057 176.094 -0.446 0.000 1.040 169 V CA -0.433 61.676 62.300 -0.318 0.000 0.913 169 V CB 1.635 33.379 31.823 -0.133 0.000 0.992 169 V HN 0.812 nan 8.190 nan 0.000 0.449 170 H N 1.535 120.563 119.070 -0.071 0.000 2.927 170 H HA 0.277 4.837 4.556 0.005 0.000 0.255 170 H C 1.168 176.469 175.328 -0.044 0.000 0.974 170 H CA 0.706 56.728 56.048 -0.044 0.000 1.199 170 H CB 1.129 30.862 29.762 -0.049 0.000 1.447 170 H HN 0.700 nan 8.280 nan 0.000 0.467 171 S N -0.001 115.720 115.700 0.034 0.000 2.523 171 S HA 0.381 4.854 4.470 0.006 0.000 0.275 171 S C 1.212 175.773 174.600 -0.065 0.000 1.281 171 S CA 0.605 58.795 58.200 -0.016 0.000 1.050 171 S CB 0.397 63.577 63.200 -0.034 0.000 0.937 171 S HN 0.717 nan 8.310 nan 0.000 0.492 172 G N 2.740 111.500 108.800 -0.066 0.000 2.141 172 G HA2 -0.186 3.778 3.960 0.006 0.000 0.242 172 G HA3 -0.186 3.778 3.960 0.006 0.000 0.242 172 G C -0.123 174.696 174.900 -0.135 0.000 0.982 172 G CA 0.108 45.146 45.100 -0.104 0.000 0.662 172 G HN 1.008 nan 8.290 nan 0.000 0.527 173 V N -0.145 119.722 119.914 -0.078 0.000 2.513 173 V HA 0.716 4.840 4.120 0.006 0.000 0.299 173 V C 0.134 176.246 176.094 0.029 0.000 1.035 173 V CA -0.475 61.796 62.300 -0.050 0.000 0.889 173 V CB 1.954 33.798 31.823 0.036 0.000 0.988 173 V HN 0.559 nan 8.190 nan 0.000 0.440 174 C N 3.978 123.314 119.300 0.060 0.000 2.432 174 C HA 0.690 5.154 4.460 0.006 0.000 0.334 174 C C 0.200 175.275 174.990 0.141 0.000 1.155 174 C CA -0.156 58.913 59.018 0.087 0.000 1.335 174 C CB 0.882 28.650 27.740 0.047 0.000 1.964 174 C HN 0.979 nan 8.230 nan 0.000 0.444 175 T N 4.321 118.963 114.554 0.146 0.000 2.859 175 T HA 0.331 4.685 4.350 0.006 0.000 0.281 175 T C -0.558 174.208 174.700 0.110 0.000 1.005 175 T CA -0.355 61.834 62.100 0.148 0.000 1.025 175 T CB 0.991 69.948 68.868 0.148 0.000 0.977 175 T HN 0.643 nan 8.240 nan 0.000 0.458 176 D N 3.767 124.232 120.400 0.109 0.000 2.571 176 D HA 0.033 4.677 4.640 0.006 0.000 0.231 176 D C -1.309 175.045 176.300 0.090 0.000 1.133 176 D CA -1.188 52.868 54.000 0.093 0.000 0.862 176 D CB 0.747 41.609 40.800 0.102 0.000 1.179 176 D HN 0.252 nan 8.370 nan 0.000 0.474 177 P HA -0.092 nan 4.420 nan 0.000 0.217 177 P C -0.092 177.252 177.300 0.074 0.000 1.150 177 P CA 1.186 64.324 63.100 0.064 0.000 0.832 177 P CB 0.430 32.158 31.700 0.046 0.000 0.787 178 Q N -1.164 118.686 119.800 0.083 0.000 2.375 178 Q HA 0.437 4.780 4.340 0.006 0.000 0.271 178 Q C -2.636 173.441 176.000 0.129 0.000 1.074 178 Q CA -2.139 53.723 55.803 0.097 0.000 0.808 178 Q CB 1.285 30.075 28.738 0.086 0.000 1.327 178 Q HN -0.091 nan 8.270 nan 0.000 0.441 179 P HA 0.046 nan 4.420 nan 0.000 0.269 179 P C -0.972 176.462 177.300 0.224 0.000 1.209 179 P CA -0.479 62.752 63.100 0.219 0.000 0.776 179 P CB 0.526 32.379 31.700 0.255 0.000 0.876 180 L N 2.608 123.937 121.223 0.176 0.000 2.436 180 L HA 0.172 4.516 4.340 0.006 0.000 0.265 180 L C 0.925 177.858 176.870 0.105 0.000 1.168 180 L CA 0.432 55.343 54.840 0.118 0.000 0.815 180 L CB -0.022 42.069 42.059 0.053 0.000 1.109 180 L HN 0.238 nan 8.230 nan 0.000 0.462 181 K N 2.855 123.253 120.400 -0.003 0.000 2.227 181 K HA 0.137 4.461 4.320 0.006 0.000 0.280 181 K C 0.643 177.134 176.600 -0.181 0.000 1.041 181 K CA -0.559 55.594 56.287 -0.224 0.000 0.905 181 K CB 1.167 33.546 32.500 -0.203 0.000 1.068 181 K HN 0.500 nan 8.250 nan 0.000 0.470 182 E N 2.064 122.119 120.200 -0.241 0.000 2.051 182 E HA -0.189 4.165 4.350 0.006 0.000 0.192 182 E C -0.066 176.450 176.600 -0.140 0.000 0.991 182 E CA 1.454 57.753 56.400 -0.168 0.000 0.799 182 E CB 0.197 29.787 29.700 -0.183 0.000 0.748 182 E HN 0.555 nan 8.360 nan 0.000 0.449 183 Q N 0.985 120.686 119.800 -0.165 0.000 2.607 183 Q HA 0.174 4.517 4.340 0.006 0.000 0.247 183 Q C -2.083 173.846 176.000 -0.118 0.000 1.033 183 Q CA -1.573 54.156 55.803 -0.123 0.000 0.769 183 Q CB 1.560 30.227 28.738 -0.117 0.000 1.169 183 Q HN 0.003 nan 8.270 nan 0.000 0.508 184 P HA -0.155 nan 4.420 nan 0.000 0.234 184 P C 0.619 177.891 177.300 -0.046 0.000 1.162 184 P CA 0.809 63.870 63.100 -0.065 0.000 0.759 184 P CB 0.331 32.008 31.700 -0.038 0.000 0.813 185 A N -1.042 121.747 122.820 -0.052 0.000 2.081 185 A HA 0.118 4.441 4.320 0.006 0.000 0.214 185 A C 1.037 178.597 177.584 -0.039 0.000 1.158 185 A CA 0.236 52.251 52.037 -0.038 0.000 0.724 185 A CB -0.560 18.418 19.000 -0.037 0.000 0.826 185 A HN 0.229 nan 8.150 nan 0.000 0.463 186 L N -0.277 120.910 121.223 -0.059 0.000 2.343 186 L HA 0.380 4.724 4.340 0.006 0.000 0.275 186 L C 0.910 177.752 176.870 -0.047 0.000 1.056 186 L CA -0.407 54.397 54.840 -0.060 0.000 0.804 186 L CB 0.824 42.831 42.059 -0.087 0.000 1.203 186 L HN 0.125 nan 8.230 nan 0.000 0.440 187 N N 0.952 119.638 118.700 -0.022 0.000 2.188 187 N HA -0.102 4.642 4.740 0.006 0.000 0.184 187 N C -0.125 175.407 175.510 0.037 0.000 1.018 187 N CA 1.177 54.240 53.050 0.022 0.000 0.858 187 N CB 0.140 38.648 38.487 0.034 0.000 0.989 187 N HN 0.626 nan 8.380 nan 0.000 0.426 188 D N -0.307 120.047 120.400 -0.075 0.000 2.722 188 D HA 0.061 4.704 4.640 0.006 0.000 0.239 188 D C -0.194 175.876 176.300 -0.382 0.000 1.249 188 D CA -0.041 53.782 54.000 -0.295 0.000 0.830 188 D CB 0.019 40.564 40.800 -0.425 0.000 1.025 188 D HN -0.056 nan 8.370 nan 0.000 0.486 189 S N 0.456 116.032 115.700 -0.206 0.000 2.563 189 S HA 0.086 4.560 4.470 0.006 0.000 0.284 189 S C 0.733 175.139 174.600 -0.322 0.000 1.331 189 S CA -0.327 57.711 58.200 -0.271 0.000 1.047 189 S CB 0.691 63.711 63.200 -0.300 0.000 0.859 189 S HN 0.127 nan 8.310 nan 0.000 0.514 190 R N 1.651 121.981 120.500 -0.284 0.000 2.583 190 R HA 0.356 4.700 4.340 0.006 0.000 0.268 190 R C -0.952 175.047 176.300 -0.502 0.000 1.101 190 R CA -0.182 55.791 56.100 -0.213 0.000 1.180 190 R CB 0.366 30.568 30.300 -0.164 0.000 1.128 190 R HN 0.662 nan 8.270 nan 0.000 0.568 191 Y N -1.258 118.781 120.300 -0.434 0.000 2.570 191 Y HA 0.584 5.138 4.550 0.006 0.000 0.345 191 Y C -0.189 175.219 175.900 -0.821 0.000 1.014 191 Y CA -0.903 56.801 58.100 -0.661 0.000 1.063 191 Y CB 2.311 40.236 38.460 -0.891 0.000 1.272 191 Y HN 0.635 nan 8.280 nan 0.000 0.477 192 A N 2.004 124.683 122.820 -0.236 0.000 2.393 192 A HA 0.781 5.104 4.320 0.006 0.000 0.306 192 A C -2.237 175.458 177.584 0.185 0.000 1.050 192 A CA -0.587 51.441 52.037 -0.014 0.000 0.724 192 A CB 1.424 20.426 19.000 0.005 0.000 1.248 192 A HN 0.613 nan 8.150 nan 0.000 0.424 193 L N 1.359 122.785 121.223 0.338 0.000 2.381 193 L HA 0.800 5.144 4.340 0.006 0.000 0.268 193 L C -0.062 176.925 176.870 0.195 0.000 0.997 193 L CA 0.055 55.069 54.840 0.290 0.000 0.818 193 L CB 2.197 44.470 42.059 0.357 0.000 1.310 193 L HN 0.679 nan 8.230 nan 0.000 0.416 194 S N 2.224 118.015 115.700 0.153 0.000 2.532 194 S HA 0.876 5.350 4.470 0.006 0.000 0.301 194 S C -0.975 173.719 174.600 0.157 0.000 1.083 194 S CA -0.306 57.975 58.200 0.136 0.000 1.025 194 S CB 1.290 64.547 63.200 0.096 0.000 1.056 194 S HN 0.783 nan 8.310 nan 0.000 0.494 195 S N 1.883 117.707 115.700 0.208 0.000 2.579 195 S HA 0.745 5.218 4.470 0.006 0.000 0.272 195 S C -1.725 173.114 174.600 0.397 0.000 1.141 195 S CA -0.786 57.599 58.200 0.309 0.000 0.843 195 S CB 1.101 64.520 63.200 0.365 0.000 1.122 195 S HN 0.765 nan 8.310 nan 0.000 0.468 196 R N 1.123 121.816 120.500 0.322 0.000 2.628 196 R HA 0.700 5.044 4.340 0.006 0.000 0.288 196 R C -1.690 174.478 176.300 -0.220 0.000 0.980 196 R CA -0.681 55.470 56.100 0.085 0.000 0.891 196 R CB 1.846 32.149 30.300 0.005 0.000 1.188 196 R HN 0.426 nan 8.270 nan 0.000 0.450 197 L N 1.824 122.651 121.223 -0.660 0.000 2.376 197 L HA 0.543 4.886 4.340 0.006 0.000 0.275 197 L C -1.046 175.518 176.870 -0.510 0.000 0.987 197 L CA -0.366 53.960 54.840 -0.856 0.000 0.828 197 L CB 1.560 42.614 42.059 -1.676 0.000 1.249 197 L HN 0.568 nan 8.230 nan 0.000 0.409 198 R N 4.347 124.657 120.500 -0.317 0.000 2.338 198 R HA 0.818 5.162 4.340 0.006 0.000 0.317 198 R C -1.111 175.097 176.300 -0.152 0.000 0.968 198 R CA -0.552 55.420 56.100 -0.213 0.000 0.849 198 R CB 1.392 31.605 30.300 -0.146 0.000 1.128 198 R HN 0.647 nan 8.270 nan 0.000 0.448 199 V N 0.559 120.417 119.914 -0.093 0.000 3.126 199 V HA 0.629 4.753 4.120 0.006 0.000 0.314 199 V C -0.001 176.130 176.094 0.061 0.000 1.138 199 V CA -1.045 61.260 62.300 0.009 0.000 1.034 199 V CB 1.686 33.636 31.823 0.212 0.000 1.075 199 V HN 0.875 nan 8.190 nan 0.000 0.442 200 S N 0.941 116.706 115.700 0.109 0.000 2.579 200 S HA 0.503 4.977 4.470 0.006 0.000 0.275 200 S C 1.335 176.064 174.600 0.214 0.000 1.345 200 S CA 0.124 58.402 58.200 0.130 0.000 1.031 200 S CB 1.083 64.357 63.200 0.123 0.000 0.892 200 S HN 1.925 nan 8.310 nan 0.000 0.529 201 A N 2.350 125.268 122.820 0.164 0.000 1.940 201 A HA -0.066 4.258 4.320 0.006 0.000 0.219 201 A C 2.410 180.137 177.584 0.237 0.000 1.176 201 A CA 2.079 54.237 52.037 0.202 0.000 0.631 201 A CB -1.990 17.092 19.000 0.137 0.000 0.814 201 A HN 1.151 nan 8.150 nan 0.000 0.446 202 T N -3.222 111.448 114.554 0.193 0.000 2.821 202 T HA -0.137 4.216 4.350 0.006 0.000 0.267 202 T C 1.713 176.537 174.700 0.207 0.000 1.046 202 T CA 1.365 63.564 62.100 0.166 0.000 1.139 202 T CB -0.520 68.428 68.868 0.133 0.000 0.871 202 T HN 0.339 nan 8.240 nan 0.000 0.454 203 F N 0.662 120.703 119.950 0.152 0.000 2.146 203 F HA 0.073 4.603 4.527 0.004 0.000 0.298 203 F C 2.358 178.350 175.800 0.318 0.000 1.096 203 F CA 1.009 59.130 58.000 0.202 0.000 1.275 203 F CB -0.219 38.904 39.000 0.205 0.000 1.008 203 F HN 0.253 nan 8.300 nan 0.000 0.480 204 W N 1.258 122.697 121.300 0.231 0.000 2.388 204 W HA -0.205 4.459 4.660 0.007 0.000 0.294 204 W C 1.679 178.245 176.519 0.078 0.000 1.212 204 W CA 1.498 58.902 57.345 0.100 0.000 1.271 204 W CB -0.504 28.936 29.460 -0.033 0.000 1.126 204 W HN 0.142 nan 8.180 nan 0.000 0.535 205 Q N 0.298 120.042 119.800 -0.093 0.000 2.436 205 Q HA -0.129 4.215 4.340 0.006 0.000 0.209 205 Q C 0.562 176.440 176.000 -0.203 0.000 0.965 205 Q CA 0.395 56.081 55.803 -0.196 0.000 0.910 205 Q CB -0.337 28.405 28.738 0.007 0.000 0.980 205 Q HN -0.005 nan 8.270 nan 0.000 0.491 206 N N 1.128 119.716 118.700 -0.185 0.000 2.405 206 N HA 0.025 4.768 4.740 0.006 0.000 0.260 206 N C -2.134 173.271 175.510 -0.174 0.000 1.152 206 N CA -1.803 51.146 53.050 -0.168 0.000 0.948 206 N CB 1.160 39.530 38.487 -0.195 0.000 1.111 206 N HN -0.138 nan 8.380 nan 0.000 0.485 207 P HA -0.041 nan 4.420 nan 0.000 0.222 207 P C 0.622 177.965 177.300 0.071 0.000 1.147 207 P CA 1.108 64.175 63.100 -0.054 0.000 0.790 207 P CB 0.301 31.955 31.700 -0.076 0.000 0.780 208 R N -1.510 119.005 120.500 0.024 0.000 2.236 208 R HA 0.056 4.400 4.340 0.006 0.000 0.208 208 R C 0.332 176.695 176.300 0.105 0.000 1.036 208 R CA 0.265 56.423 56.100 0.098 0.000 1.001 208 R CB -0.489 29.820 30.300 0.016 0.000 0.896 208 R HN 0.212 nan 8.270 nan 0.000 0.464 209 N N 1.499 120.145 118.700 -0.090 0.000 2.470 209 N HA -0.014 4.730 4.740 0.006 0.000 0.268 209 N C -0.947 174.306 175.510 -0.429 0.000 1.136 209 N CA 0.206 53.023 53.050 -0.388 0.000 0.961 209 N CB 0.890 38.920 38.487 -0.761 0.000 1.067 209 N HN 0.160 nan 8.380 nan 0.000 0.468 210 H N 1.994 120.587 119.070 -0.794 0.000 2.505 210 H HA 0.455 5.015 4.556 0.006 0.000 0.338 210 H C -1.385 173.485 175.328 -0.763 0.000 1.057 210 H CA -0.621 54.840 56.048 -0.979 0.000 1.202 210 H CB 0.259 29.261 29.762 -1.267 0.000 1.466 210 H HN 0.290 nan 8.280 nan 0.000 0.499 211 F N 4.295 123.839 119.950 -0.677 0.000 2.467 211 F HA 0.471 5.003 4.527 0.009 0.000 0.336 211 F C 0.138 175.742 175.800 -0.327 0.000 1.123 211 F CA -0.788 57.067 58.000 -0.241 0.000 0.964 211 F CB 1.568 40.641 39.000 0.122 0.000 1.136 211 F HN 0.415 nan 8.300 nan 0.000 0.447 212 R N 2.427 122.953 120.500 0.044 0.000 2.532 212 R HA 0.620 4.963 4.340 0.006 0.000 0.297 212 R C -1.677 174.673 176.300 0.085 0.000 0.984 212 R CA -0.524 55.581 56.100 0.009 0.000 0.884 212 R CB 1.616 31.869 30.300 -0.079 0.000 1.182 212 R HN 0.880 nan 8.270 nan 0.000 0.442 213 c N 4.748 123.233 118.600 -0.192 0.000 2.265 213 c HA 0.353 4.927 4.570 0.006 0.000 0.332 213 c C -0.133 173.800 174.090 -0.261 0.000 1.248 213 c CA -0.215 55.794 56.329 -0.533 0.000 1.727 213 c CB 0.546 42.517 42.510 -0.898 0.000 2.348 213 c HN 0.890 nan 8.230 nan 0.000 0.519 214 Q N 4.562 124.274 119.800 -0.146 0.000 2.282 214 Q HA 0.700 5.043 4.340 0.006 0.000 0.260 214 Q C -1.632 174.308 176.000 -0.099 0.000 0.964 214 Q CA -0.499 55.240 55.803 -0.106 0.000 0.880 214 Q CB 1.663 30.350 28.738 -0.086 0.000 1.286 214 Q HN 0.661 nan 8.270 nan 0.000 0.445 215 V N 3.973 123.815 119.914 -0.119 0.000 2.409 215 V HA 0.176 4.300 4.120 0.006 0.000 0.290 215 V C -0.683 175.337 176.094 -0.125 0.000 1.017 215 V CA -0.786 61.440 62.300 -0.123 0.000 0.841 215 V CB 1.347 33.074 31.823 -0.160 0.000 1.003 215 V HN 0.811 nan 8.190 nan 0.000 0.426 216 Q N 4.154 123.881 119.800 -0.121 0.000 2.323 216 Q HA 0.365 4.708 4.340 0.006 0.000 0.257 216 Q C -1.162 174.649 176.000 -0.315 0.000 1.022 216 Q CA 0.127 55.792 55.803 -0.230 0.000 0.919 216 Q CB 0.717 29.324 28.738 -0.218 0.000 1.220 216 Q HN 0.589 nan 8.270 nan 0.000 0.427 217 F N 4.867 124.523 119.950 -0.489 0.000 2.421 217 F HA 0.466 4.996 4.527 0.005 0.000 0.337 217 F C -1.528 173.929 175.800 -0.572 0.000 1.105 217 F CA -0.880 56.863 58.000 -0.429 0.000 1.049 217 F CB 0.782 39.624 39.000 -0.265 0.000 1.139 217 F HN 0.522 nan 8.300 nan 0.000 0.479 218 Y N 4.950 124.628 120.300 -1.038 0.000 2.334 218 Y HA 0.613 5.166 4.550 0.006 0.000 0.336 218 Y C 0.562 175.809 175.900 -1.088 0.000 0.960 218 Y CA -0.229 57.370 58.100 -0.835 0.000 1.164 218 Y CB 1.370 39.444 38.460 -0.644 0.000 1.155 218 Y HN 0.780 nan 8.280 nan 0.000 0.478 219 G N 1.677 110.116 108.800 -0.602 0.000 3.310 219 G HA2 0.441 4.404 3.960 0.006 0.000 0.174 219 G HA3 0.441 4.404 3.960 0.006 0.000 0.174 219 G C -1.189 173.660 174.900 -0.085 0.000 1.097 219 G CA -0.720 44.174 45.100 -0.344 0.000 0.795 219 G HN 0.234 nan 8.290 nan 0.000 0.670 220 L N 1.352 122.551 121.223 -0.040 0.000 2.453 220 L HA 0.502 4.846 4.340 0.006 0.000 0.261 220 L C 1.198 178.053 176.870 -0.025 0.000 1.179 220 L CA -0.255 54.571 54.840 -0.023 0.000 0.813 220 L CB 1.321 43.343 42.059 -0.062 0.000 1.110 220 L HN 0.659 nan 8.230 nan 0.000 0.466 221 S N -0.138 115.563 115.700 0.002 0.000 2.767 221 S HA 0.361 4.835 4.470 0.006 0.000 0.300 221 S C 0.817 175.421 174.600 0.006 0.000 1.123 221 S CA -0.558 57.645 58.200 0.005 0.000 0.992 221 S CB 0.904 64.116 63.200 0.021 0.000 1.138 221 S HN 0.610 nan 8.310 nan 0.000 0.550 222 E N 0.322 120.527 120.200 0.008 0.000 2.204 222 E HA -0.164 4.189 4.350 0.006 0.000 0.195 222 E C 1.278 177.894 176.600 0.028 0.000 0.990 222 E CA 0.900 57.308 56.400 0.013 0.000 0.821 222 E CB -0.142 29.564 29.700 0.010 0.000 0.750 222 E HN 0.561 nan 8.360 nan 0.000 0.477 223 N N 1.110 119.827 118.700 0.029 0.000 2.244 223 N HA -0.082 4.662 4.740 0.006 0.000 0.183 223 N C -0.131 175.409 175.510 0.050 0.000 1.016 223 N CA 0.669 53.739 53.050 0.034 0.000 0.866 223 N CB -0.085 38.419 38.487 0.029 0.000 0.980 223 N HN 0.189 nan 8.380 nan 0.000 0.430 224 D N 1.193 121.629 120.400 0.059 0.000 2.399 224 D HA -0.004 4.640 4.640 0.006 0.000 0.241 224 D C 0.218 176.593 176.300 0.125 0.000 1.133 224 D CA 0.315 54.369 54.000 0.090 0.000 0.890 224 D CB 1.177 42.035 40.800 0.097 0.000 1.201 224 D HN 0.163 nan 8.370 nan 0.000 0.432 225 E N 1.012 121.302 120.200 0.149 0.000 2.277 225 E HA 0.245 4.599 4.350 0.006 0.000 0.274 225 E C -1.088 175.693 176.600 0.301 0.000 1.022 225 E CA -0.741 55.758 56.400 0.165 0.000 0.853 225 E CB 1.416 31.174 29.700 0.096 0.000 1.086 225 E HN 0.423 nan 8.360 nan 0.000 0.397 226 W N 4.793 126.096 121.300 0.006 0.000 2.802 226 W HA 0.137 4.801 4.660 0.007 0.000 0.331 226 W C -0.443 176.075 176.519 -0.001 0.000 1.021 226 W CA -0.510 56.835 57.345 0.000 0.000 1.259 226 W CB 1.790 31.250 29.460 -0.000 0.000 1.323 226 W HN 0.702 nan 8.180 nan 0.000 0.432 227 T N -0.449 113.830 114.554 -0.458 0.000 3.023 227 T HA 0.124 4.478 4.350 0.006 0.000 0.253 227 T C 0.581 175.011 174.700 -0.450 0.000 1.038 227 T CA 0.070 61.970 62.100 -0.334 0.000 0.962 227 T CB 0.554 69.289 68.868 -0.222 0.000 1.018 227 T HN 0.258 nan 8.240 nan 0.000 0.521 228 Q N 1.622 120.877 119.800 -0.908 0.000 2.382 228 Q HA 0.263 4.606 4.340 0.006 0.000 0.229 228 Q C 0.329 176.226 176.000 -0.172 0.000 1.006 228 Q CA -0.190 55.258 55.803 -0.591 0.000 0.916 228 Q CB 0.856 29.127 28.738 -0.779 0.000 1.235 228 Q HN 0.140 nan 8.270 nan 0.000 0.512 229 D N 0.258 120.647 120.400 -0.019 0.000 2.183 229 D HA -0.040 4.604 4.640 0.006 0.000 0.205 229 D C 0.411 176.812 176.300 0.168 0.000 0.962 229 D CA 0.582 54.626 54.000 0.072 0.000 0.849 229 D CB 0.302 41.128 40.800 0.042 0.000 0.978 229 D HN 0.423 nan 8.370 nan 0.000 0.488 230 R N 0.655 121.293 120.500 0.228 0.000 2.827 230 R HA 0.424 4.768 4.340 0.006 0.000 0.269 230 R C 0.241 176.712 176.300 0.284 0.000 1.048 230 R CA -0.402 55.843 56.100 0.241 0.000 1.173 230 R CB 0.223 30.671 30.300 0.247 0.000 1.070 230 R HN -0.146 nan 8.270 nan 0.000 0.498 231 A N 1.713 124.607 122.820 0.124 0.000 2.546 231 A HA 0.006 4.329 4.320 0.006 0.000 0.243 231 A C 0.196 177.662 177.584 -0.196 0.000 1.063 231 A CA -0.130 51.911 52.037 0.007 0.000 0.757 231 A CB 0.027 19.013 19.000 -0.023 0.000 0.991 231 A HN 0.738 nan 8.150 nan 0.000 0.503 232 K N 4.005 124.146 120.400 -0.431 0.000 2.472 232 K HA 0.069 4.393 4.320 0.006 0.000 0.280 232 K C -2.029 174.170 176.600 -0.668 0.000 1.028 232 K CA -0.973 54.668 56.287 -1.076 0.000 1.045 232 K CB 0.421 32.491 32.500 -0.717 0.000 0.902 232 K HN 0.435 nan 8.250 nan 0.000 0.478 233 P HA 0.001 nan 4.420 nan 0.000 0.226 233 P C -0.099 177.154 177.300 -0.078 0.000 1.783 233 P CA -0.303 62.615 63.100 -0.304 0.000 0.980 233 P CB -0.308 31.224 31.700 -0.280 0.000 1.967 234 V N -0.772 119.079 119.914 -0.105 0.000 3.319 234 V HA 0.280 4.403 4.120 0.006 0.000 0.303 234 V C 0.625 176.740 176.094 0.035 0.000 1.094 234 V CA -0.272 61.997 62.300 -0.052 0.000 1.106 234 V CB -0.619 31.156 31.823 -0.080 0.000 1.099 234 V HN 0.154 nan 8.190 nan 0.000 0.476 235 T N 4.378 118.896 114.554 -0.059 0.000 2.871 235 T HA 0.382 4.736 4.350 0.006 0.000 0.296 235 T C 0.001 174.645 174.700 -0.093 0.000 0.998 235 T CA 0.440 62.456 62.100 -0.141 0.000 1.162 235 T CB -0.443 68.335 68.868 -0.150 0.000 0.947 235 T HN 1.059 nan 8.240 nan 0.000 0.536 236 Q N 1.985 121.730 119.800 -0.092 0.000 2.702 236 Q HA 0.539 4.882 4.340 0.006 0.000 0.289 236 Q C -1.798 174.140 176.000 -0.104 0.000 0.923 236 Q CA -1.043 54.715 55.803 -0.074 0.000 0.787 236 Q CB 1.067 29.792 28.738 -0.021 0.000 1.476 236 Q HN 0.504 nan 8.270 nan 0.000 0.402 237 I N 1.754 122.258 120.570 -0.110 0.000 2.339 237 I HA 0.392 4.565 4.170 0.006 0.000 0.290 237 I C -0.742 175.314 176.117 -0.103 0.000 0.994 237 I CA -1.057 60.170 61.300 -0.121 0.000 1.191 237 I CB 1.831 39.747 38.000 -0.141 0.000 1.343 237 I HN 0.382 nan 8.210 nan 0.000 0.458 238 V N 5.253 125.105 119.914 -0.103 0.000 2.427 238 V HA 0.470 4.593 4.120 0.006 0.000 0.286 238 V C 0.058 176.088 176.094 -0.107 0.000 1.034 238 V CA -0.298 61.944 62.300 -0.097 0.000 0.893 238 V CB 1.498 33.261 31.823 -0.099 0.000 0.982 238 V HN 0.738 nan 8.190 nan 0.000 0.452 239 S N 2.203 117.845 115.700 -0.097 0.000 2.599 239 S HA 0.936 5.409 4.470 0.006 0.000 0.287 239 S C -0.615 173.936 174.600 -0.082 0.000 1.105 239 S CA -0.064 58.072 58.200 -0.108 0.000 0.899 239 S CB 1.892 65.020 63.200 -0.119 0.000 1.100 239 S HN 1.205 nan 8.310 nan 0.000 0.482 240 A N 2.131 124.896 122.820 -0.092 0.000 2.515 240 A HA 0.839 5.163 4.320 0.006 0.000 0.298 240 A C -1.231 176.330 177.584 -0.039 0.000 1.059 240 A CA -0.767 51.234 52.037 -0.061 0.000 0.698 240 A CB 1.400 20.352 19.000 -0.080 0.000 1.289 240 A HN 0.838 nan 8.150 nan 0.000 0.404 241 E N 0.141 120.351 120.200 0.015 0.000 2.429 241 E HA 0.838 5.192 4.350 0.006 0.000 0.276 241 E C -0.750 175.916 176.600 0.110 0.000 0.953 241 E CA -0.997 55.423 56.400 0.032 0.000 0.787 241 E CB 2.209 31.945 29.700 0.059 0.000 1.307 241 E HN 1.527 nan 8.360 nan 0.000 0.458 242 A N 0.821 123.711 122.820 0.116 0.000 2.574 242 A HA 0.591 4.915 4.320 0.006 0.000 0.297 242 A C -2.168 175.581 177.584 0.275 0.000 1.062 242 A CA -0.875 51.335 52.037 0.288 0.000 0.686 242 A CB 0.787 20.017 19.000 0.383 0.000 1.285 242 A HN 0.572 nan 8.150 nan 0.000 0.403 243 W N 0.707 122.187 121.300 0.300 0.000 2.578 243 W HA 0.563 5.225 4.660 0.003 0.000 0.346 243 W C 0.969 177.393 176.519 -0.158 0.000 1.075 243 W CA 0.183 57.637 57.345 0.182 0.000 1.233 243 W CB 1.494 31.009 29.460 0.092 0.000 1.358 243 W HN 1.099 nan 8.180 nan 0.000 0.574 244 G N 2.022 110.794 108.800 -0.045 0.000 2.265 244 G HA2 0.164 4.127 3.960 0.006 0.000 0.240 244 G HA3 0.164 4.127 3.960 0.006 0.000 0.240 244 G C -0.500 174.019 174.900 -0.633 0.000 1.270 244 G CA -0.433 44.233 45.100 -0.723 0.000 0.901 244 G HN 0.427 nan 8.290 nan 0.000 0.507 245 R N 2.112 122.024 120.500 -0.980 0.000 2.265 245 R HA 0.531 4.875 4.340 0.006 0.000 0.319 245 R C 1.201 177.380 176.300 -0.203 0.000 1.006 245 R CA 0.287 56.191 56.100 -0.327 0.000 0.880 245 R CB 0.988 31.316 30.300 0.048 0.000 1.077 245 R HN 0.444 nan 8.270 nan 0.000 0.454 246 A N 3.514 126.276 122.820 -0.098 0.000 1.877 246 A HA -0.036 4.287 4.320 0.006 0.000 0.216 246 A C 0.443 178.023 177.584 -0.006 0.000 1.186 246 A CA 1.463 53.467 52.037 -0.055 0.000 0.620 246 A CB -0.947 18.028 19.000 -0.040 0.000 0.822 246 A HN 0.982 nan 8.150 nan 0.000 0.443 247 D N 0.000 120.415 120.400 0.026 0.000 6.856 247 D HA 0.000 4.644 4.640 0.006 0.000 0.175 247 D CA 0.000 54.034 54.000 0.057 0.000 0.868 247 D CB 0.000 40.857 40.800 0.095 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683