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 2ay1_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.008 0.000 1.140 5 M CA 0.000 55.304 55.300 0.007 0.000 0.988 5 M CB 0.000 32.604 32.600 0.007 0.000 1.302 6 L N 1.201 122.428 121.223 0.008 0.000 2.642 6 L HA 0.007 4.347 4.340 -0.000 0.000 0.236 6 L C 1.911 178.785 176.870 0.007 0.000 1.169 6 L CA 1.157 56.002 54.840 0.008 0.000 0.851 6 L CB -0.938 41.126 42.059 0.008 0.000 0.968 6 L HN 0.641 nan 8.230 nan 0.000 0.453 7 G N -0.225 108.579 108.800 0.006 0.000 2.572 7 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 7 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 7 G C 1.259 176.162 174.900 0.006 0.000 1.133 7 G CA 0.020 45.124 45.100 0.006 0.000 0.791 7 G HN 0.351 nan 8.290 nan 0.000 0.538 8 N N 0.102 118.807 118.700 0.008 0.000 2.494 8 N HA 0.030 4.770 4.740 -0.000 0.000 0.182 8 N C 0.484 176.000 175.510 0.010 0.000 1.076 8 N CA -0.120 52.935 53.050 0.008 0.000 0.908 8 N CB -0.035 38.457 38.487 0.009 0.000 0.967 8 N HN 0.131 nan 8.380 nan 0.000 0.449 9 L N 1.910 123.140 121.223 0.011 0.000 2.578 9 L HA -0.051 4.289 4.340 -0.000 0.000 0.279 9 L C 0.521 177.398 176.870 0.012 0.000 1.227 9 L CA 0.530 55.378 54.840 0.013 0.000 0.900 9 L CB -0.009 42.056 42.059 0.011 0.000 1.144 9 L HN -0.023 nan 8.230 nan 0.000 0.496 10 K N 6.421 126.830 120.400 0.015 0.000 2.276 10 K HA 0.288 4.608 4.320 -0.000 0.000 0.283 10 K C -2.059 174.546 176.600 0.009 0.000 1.044 10 K CA -1.562 54.733 56.287 0.013 0.000 0.944 10 K CB 0.337 32.848 32.500 0.018 0.000 1.012 10 K HN 0.457 nan 8.250 nan 0.000 0.472 11 P HA -0.040 nan 4.420 nan 0.000 0.267 11 P C -0.924 176.374 177.300 -0.002 0.000 1.209 11 P CA 0.008 63.108 63.100 0.000 0.000 0.763 11 P CB 0.732 32.432 31.700 -0.000 0.000 0.816 12 Q N 1.416 121.210 119.800 -0.009 0.000 2.241 12 Q HA 0.511 4.851 4.340 -0.000 0.000 0.254 12 Q C 0.085 176.071 176.000 -0.022 0.000 0.917 12 Q CA -0.696 55.097 55.803 -0.017 0.000 0.919 12 Q CB 2.021 30.741 28.738 -0.029 0.000 1.237 12 Q HN 0.551 nan 8.270 nan 0.000 0.434 13 A N 4.102 126.907 122.820 -0.026 0.000 2.477 13 A HA 0.437 4.757 4.320 -0.000 0.000 0.246 13 A C -1.730 175.833 177.584 -0.035 0.000 1.078 13 A CA -0.737 51.283 52.037 -0.027 0.000 0.770 13 A CB -0.637 18.346 19.000 -0.028 0.000 1.011 13 A HN 0.470 nan 8.150 nan 0.000 0.494 14 P HA 0.187 nan 4.420 nan 0.000 0.271 14 P C -0.069 177.208 177.300 -0.039 0.000 1.244 14 P CA -0.218 62.864 63.100 -0.030 0.000 0.793 14 P CB 0.381 32.070 31.700 -0.018 0.000 0.984 15 D N 0.129 120.505 120.400 -0.041 0.000 2.311 15 D HA -0.182 4.458 4.640 -0.000 0.000 0.212 15 D C 1.366 177.638 176.300 -0.047 0.000 0.972 15 D CA 1.272 55.242 54.000 -0.051 0.000 0.887 15 D CB -0.052 40.722 40.800 -0.042 0.000 0.915 15 D HN 0.398 nan 8.370 nan 0.000 0.497 16 K N -1.108 119.274 120.400 -0.030 0.000 4.998 16 K HA -0.298 4.022 4.320 -0.000 0.000 0.444 16 K C 1.237 177.831 176.600 -0.010 0.000 0.393 16 K CA 1.676 57.951 56.287 -0.020 0.000 1.908 16 K CB -1.793 30.687 32.500 -0.033 0.000 0.757 16 K HN 0.256 nan 8.250 nan 0.000 0.588 17 I N 1.123 121.682 120.570 -0.019 0.000 2.185 17 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 17 I C 2.107 178.226 176.117 0.002 0.000 1.088 17 I CA 1.649 62.943 61.300 -0.010 0.000 1.347 17 I CB -0.423 37.569 38.000 -0.013 0.000 1.041 17 I HN 0.198 nan 8.210 nan 0.000 0.415 18 L N 0.735 121.958 121.223 0.001 0.000 2.017 18 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 18 L C 2.939 179.822 176.870 0.022 0.000 1.073 18 L CA 2.243 57.088 54.840 0.008 0.000 0.745 18 L CB -1.768 40.292 42.059 0.002 0.000 0.894 18 L HN 0.281 nan 8.230 nan 0.000 0.432 19 A N -0.318 122.515 122.820 0.022 0.000 1.940 19 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 19 A C 2.231 179.853 177.584 0.064 0.000 1.176 19 A CA 1.436 53.495 52.037 0.036 0.000 0.631 19 A CB -0.525 18.491 19.000 0.027 0.000 0.814 19 A HN 0.313 nan 8.150 nan 0.000 0.446 20 L N -1.766 119.494 121.223 0.062 0.000 2.093 20 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 20 L C 2.589 179.524 176.870 0.108 0.000 1.085 20 L CA 2.105 57.005 54.840 0.100 0.000 0.755 20 L CB -0.728 41.371 42.059 0.067 0.000 0.904 20 L HN 0.453 nan 8.230 nan 0.000 0.435 21 M N -0.878 118.758 119.600 0.060 0.000 2.132 21 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 21 M C 2.074 178.429 176.300 0.091 0.000 1.065 21 M CA 1.839 57.172 55.300 0.055 0.000 1.122 21 M CB -0.622 31.993 32.600 0.026 0.000 1.365 21 M HN 0.234 nan 8.290 nan 0.000 0.411 22 G N -0.982 107.861 108.800 0.072 0.000 2.408 22 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 22 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 22 G C 1.482 176.428 174.900 0.076 0.000 1.150 22 G CA 0.544 45.680 45.100 0.061 0.000 0.776 22 G HN 0.442 nan 8.290 nan 0.000 0.542 23 E N -0.258 120.017 120.200 0.125 0.000 2.085 23 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 23 E C 2.056 178.746 176.600 0.150 0.000 0.994 23 E CA 0.733 57.254 56.400 0.200 0.000 0.801 23 E CB -0.221 29.670 29.700 0.319 0.000 0.743 23 E HN 0.438 nan 8.360 nan 0.000 0.453 24 F N 1.514 121.346 119.950 -0.197 0.000 2.113 24 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 24 F C 2.495 178.122 175.800 -0.289 0.000 1.103 24 F CA 1.364 59.014 58.000 -0.582 0.000 1.248 24 F CB -0.110 38.583 39.000 -0.511 0.000 0.999 24 F HN -0.155 nan 8.300 nan 0.000 0.475 25 R N -0.104 120.353 120.500 -0.071 0.000 2.105 25 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 25 R C 2.303 178.522 176.300 -0.136 0.000 1.135 25 R CA 1.250 57.286 56.100 -0.106 0.000 0.967 25 R CB -0.720 29.579 30.300 -0.001 0.000 0.861 25 R HN 0.395 nan 8.270 nan 0.000 0.442 26 A N 0.758 123.526 122.820 -0.087 0.000 2.014 26 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 26 A C 0.668 178.202 177.584 -0.083 0.000 1.163 26 A CA 0.336 52.338 52.037 -0.058 0.000 0.652 26 A CB -0.145 18.851 19.000 -0.008 0.000 0.808 26 A HN 0.154 nan 8.150 nan 0.000 0.449 27 D N 0.727 121.043 120.400 -0.140 0.000 2.451 27 D HA 0.056 4.696 4.640 -0.000 0.000 0.254 27 D C -1.517 174.690 176.300 -0.155 0.000 1.204 27 D CA -1.264 52.659 54.000 -0.128 0.000 0.896 27 D CB 1.012 41.697 40.800 -0.191 0.000 1.136 27 D HN 0.216 nan 8.370 nan 0.000 0.499 28 P HA 0.019 nan 4.420 nan 0.000 0.249 28 P C 0.122 177.378 177.300 -0.073 0.000 1.241 28 P CA 0.036 63.090 63.100 -0.076 0.000 0.781 28 P CB 0.408 32.081 31.700 -0.046 0.000 1.088 29 R N 0.424 120.876 120.500 -0.080 0.000 2.438 29 R HA 0.130 4.470 4.340 -0.000 0.000 0.287 29 R C 1.300 177.556 176.300 -0.074 0.000 1.077 29 R CA -0.107 55.959 56.100 -0.056 0.000 1.034 29 R CB 0.604 30.892 30.300 -0.021 0.000 0.993 29 R HN -0.004 nan 8.270 nan 0.000 0.459 30 Q N 0.892 120.667 119.800 -0.041 0.000 2.096 30 Q HA 0.007 4.347 4.340 -0.000 0.000 0.197 30 Q C 1.543 177.536 176.000 -0.012 0.000 0.964 30 Q CA 1.429 57.212 55.803 -0.033 0.000 0.838 30 Q CB 0.204 28.932 28.738 -0.017 0.000 0.906 30 Q HN 0.855 nan 8.270 nan 0.000 0.444 31 G N 1.513 110.320 108.800 0.010 0.000 3.379 31 G HA2 0.055 4.015 3.960 -0.000 0.000 0.253 31 G HA3 0.055 4.015 3.960 -0.000 0.000 0.253 31 G C -0.496 174.452 174.900 0.080 0.000 1.262 31 G CA -0.522 44.605 45.100 0.044 0.000 0.959 31 G HN 0.247 nan 8.290 nan 0.000 0.524 32 K N 0.316 120.744 120.400 0.046 0.000 2.368 32 K HA 0.481 4.801 4.320 -0.000 0.000 0.282 32 K C -0.621 176.153 176.600 0.289 0.000 1.035 32 K CA -0.267 56.082 56.287 0.103 0.000 0.973 32 K CB 1.252 33.630 32.500 -0.203 0.000 0.957 32 K HN 0.035 nan 8.250 nan 0.000 0.474 33 I N 1.872 122.687 120.570 0.407 0.000 2.530 33 I HA 0.160 4.330 4.170 -0.000 0.000 0.297 33 I C -0.900 175.383 176.117 0.277 0.000 1.011 33 I CA -0.971 60.523 61.300 0.324 0.000 1.107 33 I CB 1.951 40.061 38.000 0.183 0.000 1.285 33 I HN 0.701 nan 8.210 nan 0.000 0.436 34 D N 5.548 125.881 120.400 -0.111 0.000 2.461 34 D HA 0.349 4.989 4.640 -0.000 0.000 0.240 34 D C -0.122 176.070 176.300 -0.180 0.000 1.094 34 D CA -0.278 53.456 54.000 -0.444 0.000 0.868 34 D CB 1.363 41.420 40.800 -1.239 0.000 1.062 34 D HN 0.222 nan 8.370 nan 0.000 0.530 35 L N 3.008 124.205 121.223 -0.043 0.000 2.667 35 L HA 0.384 4.724 4.340 -0.000 0.000 0.232 35 L C 2.104 178.993 176.870 0.032 0.000 1.138 35 L CA 0.271 55.118 54.840 0.011 0.000 0.921 35 L CB 0.372 42.464 42.059 0.055 0.000 1.180 35 L HN 0.592 nan 8.230 nan 0.000 0.487 36 G N -0.619 108.174 108.800 -0.012 0.000 2.712 36 G HA2 0.064 4.024 3.960 -0.000 0.000 0.212 36 G HA3 0.064 4.024 3.960 -0.000 0.000 0.212 36 G C 0.655 175.560 174.900 0.008 0.000 1.142 36 G CA 0.439 45.540 45.100 0.002 0.000 0.789 36 G HN 0.192 nan 8.290 nan 0.000 0.535 37 V N -1.038 118.867 119.914 -0.014 0.000 2.814 37 V HA 0.458 4.578 4.120 -0.000 0.000 0.307 37 V C 1.364 177.550 176.094 0.153 0.000 1.089 37 V CA 0.350 62.657 62.300 0.013 0.000 1.212 37 V CB 0.942 32.741 31.823 -0.040 0.000 0.912 37 V HN 0.066 nan 8.190 nan 0.000 0.497 38 G N 2.626 111.523 108.800 0.162 0.000 3.233 38 G HA2 0.450 4.410 3.960 -0.000 0.000 0.234 38 G HA3 0.450 4.410 3.960 -0.000 0.000 0.234 38 G C 0.238 175.339 174.900 0.335 0.000 1.137 38 G CA 0.563 45.878 45.100 0.357 0.000 0.763 38 G HN 1.318 nan 8.290 nan 0.000 0.549 39 V N -3.391 116.603 119.914 0.134 0.000 3.113 39 V HA 0.729 4.849 4.120 -0.000 0.000 0.316 39 V C -0.407 175.743 176.094 0.093 0.000 1.125 39 V CA -2.116 60.229 62.300 0.074 0.000 1.026 39 V CB 1.479 33.139 31.823 -0.273 0.000 1.080 39 V HN 0.110 nan 8.190 nan 0.000 0.444 40 Y N 1.450 121.814 120.300 0.107 0.000 2.336 40 Y HA 0.607 5.157 4.550 -0.000 0.000 0.331 40 Y C 0.140 176.095 175.900 0.092 0.000 1.211 40 Y CA 0.008 58.173 58.100 0.109 0.000 1.346 40 Y CB 0.800 39.399 38.460 0.231 0.000 1.271 40 Y HN 0.770 nan 8.280 nan 0.000 0.538 41 K N 4.724 124.488 120.400 -1.059 0.000 2.501 41 K HA 0.197 4.517 4.320 -0.000 0.000 0.252 41 K C -1.269 174.746 176.600 -0.975 0.000 0.934 41 K CA -1.020 54.840 56.287 -0.712 0.000 0.797 41 K CB 1.671 33.971 32.500 -0.333 0.000 1.270 41 K HN 0.769 nan 8.250 nan 0.000 0.431 42 D N 1.026 121.151 120.400 -0.457 0.000 2.440 42 D HA 0.119 4.759 4.640 -0.000 0.000 0.269 42 D C 1.034 177.242 176.300 -0.152 0.000 1.249 42 D CA -0.354 53.542 54.000 -0.173 0.000 1.055 42 D CB 0.194 41.042 40.800 0.079 0.000 1.104 42 D HN 0.423 nan 8.370 nan 0.000 0.561 43 A N -0.947 121.833 122.820 -0.066 0.000 2.076 43 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 43 A C 1.823 179.329 177.584 -0.130 0.000 1.160 43 A CA 2.260 54.252 52.037 -0.075 0.000 0.653 43 A CB -1.239 17.744 19.000 -0.029 0.000 0.801 43 A HN 0.720 nan 8.150 nan 0.000 0.455 44 T N -4.321 110.109 114.554 -0.206 0.000 3.206 44 T HA 0.429 4.779 4.350 -0.000 0.000 0.253 44 T C 1.092 175.426 174.700 -0.611 0.000 1.042 44 T CA 0.817 62.690 62.100 -0.379 0.000 0.931 44 T CB -0.229 68.371 68.868 -0.446 0.000 1.029 44 T HN 1.672 nan 8.240 nan 0.000 0.564 45 G N 1.381 109.967 108.800 -0.357 0.000 2.246 45 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 45 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 45 G C -0.287 174.526 174.900 -0.146 0.000 1.055 45 G CA 0.151 45.103 45.100 -0.246 0.000 0.851 45 G HN 0.830 nan 8.290 nan 0.000 0.500 46 H N -1.110 117.923 119.070 -0.061 0.000 2.679 46 H HA 0.607 5.163 4.556 -0.000 0.000 0.367 46 H C -0.382 174.936 175.328 -0.017 0.000 1.162 46 H CA -0.668 55.364 56.048 -0.025 0.000 1.181 46 H CB 1.812 31.580 29.762 0.010 0.000 1.693 46 H HN 0.108 nan 8.280 nan 0.000 0.538 47 T N 4.790 119.438 114.554 0.157 0.000 3.029 47 T HA 0.177 4.526 4.350 -0.000 0.000 0.346 47 T C -2.065 172.765 174.700 0.218 0.000 1.211 47 T CA -1.249 60.956 62.100 0.176 0.000 1.009 47 T CB 0.156 69.078 68.868 0.090 0.000 1.084 47 T HN 0.419 nan 8.240 nan 0.000 0.536 48 P HA 0.380 nan 4.420 nan 0.000 0.274 48 P C -0.421 177.016 177.300 0.229 0.000 1.237 48 P CA -0.613 62.615 63.100 0.213 0.000 0.793 48 P CB 1.218 33.043 31.700 0.208 0.000 0.977 49 I N 1.888 122.571 120.570 0.188 0.000 2.342 49 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 49 I C 1.262 177.492 176.117 0.190 0.000 1.010 49 I CA -0.638 60.782 61.300 0.200 0.000 1.308 49 I CB 0.506 38.622 38.000 0.195 0.000 1.400 49 I HN 0.226 nan 8.210 nan 0.000 0.488 50 M N 5.623 125.344 119.600 0.203 0.000 2.252 50 M HA 0.041 4.521 4.480 -0.000 0.000 0.329 50 M C 1.452 177.861 176.300 0.181 0.000 1.101 50 M CA 0.500 55.913 55.300 0.189 0.000 1.117 50 M CB 0.331 33.073 32.600 0.236 0.000 1.563 50 M HN 0.552 nan 8.290 nan 0.000 0.445 51 R N 1.741 122.328 120.500 0.146 0.000 2.080 51 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 51 R C 2.179 178.576 176.300 0.162 0.000 1.137 51 R CA 1.871 58.049 56.100 0.130 0.000 0.943 51 R CB -0.691 29.661 30.300 0.088 0.000 0.846 51 R HN 0.884 nan 8.270 nan 0.000 0.431 52 A N 0.815 123.737 122.820 0.171 0.000 1.933 52 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 52 A C 2.418 180.079 177.584 0.128 0.000 1.175 52 A CA 1.456 53.589 52.037 0.160 0.000 0.628 52 A CB -0.528 18.602 19.000 0.217 0.000 0.814 52 A HN 0.131 nan 8.150 nan 0.000 0.444 53 V N -0.277 119.728 119.914 0.151 0.000 2.295 53 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 53 V C 2.559 178.710 176.094 0.095 0.000 1.049 53 V CA 2.157 64.519 62.300 0.102 0.000 1.024 53 V CB -0.979 30.927 31.823 0.139 0.000 0.648 53 V HN 0.804 nan 8.190 nan 0.000 0.447 54 H N 0.520 119.630 119.070 0.066 0.000 2.421 54 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 54 H C 2.205 177.559 175.328 0.043 0.000 1.087 54 H CA 1.819 57.902 56.048 0.058 0.000 1.330 54 H CB 0.115 29.915 29.762 0.063 0.000 1.388 54 H HN 0.398 nan 8.280 nan 0.000 0.526 55 A N 0.973 123.888 122.820 0.158 0.000 1.898 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 55 A C 2.737 180.325 177.584 0.006 0.000 1.181 55 A CA 1.500 53.596 52.037 0.098 0.000 0.620 55 A CB -0.934 18.130 19.000 0.106 0.000 0.819 55 A HN 0.536 nan 8.150 nan 0.000 0.442 56 A N -0.034 122.777 122.820 -0.014 0.000 1.877 56 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 56 A C 1.922 179.452 177.584 -0.090 0.000 1.186 56 A CA 1.673 53.673 52.037 -0.061 0.000 0.620 56 A CB -0.594 18.348 19.000 -0.097 0.000 0.822 56 A HN 0.616 nan 8.150 nan 0.000 0.443 57 E N -0.886 119.249 120.200 -0.108 0.000 2.153 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 57 E C 2.243 178.791 176.600 -0.087 0.000 0.988 57 E CA 1.311 57.658 56.400 -0.089 0.000 0.811 57 E CB -0.131 29.528 29.700 -0.068 0.000 0.746 57 E HN 0.766 nan 8.360 nan 0.000 0.466 58 Q N 0.487 120.206 119.800 -0.136 0.000 2.079 58 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 58 Q C 2.202 178.181 176.000 -0.034 0.000 0.974 58 Q CA 1.168 56.916 55.803 -0.093 0.000 0.840 58 Q CB 0.075 28.771 28.738 -0.071 0.000 0.898 58 Q HN 0.056 nan 8.270 nan 0.000 0.430 59 R N -0.368 120.115 120.500 -0.028 0.000 2.073 59 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 59 R C 2.129 178.423 176.300 -0.010 0.000 1.120 59 R CA 1.382 57.474 56.100 -0.013 0.000 0.967 59 R CB -0.030 30.262 30.300 -0.013 0.000 0.862 59 R HN 0.270 nan 8.270 nan 0.000 0.436 60 M N 0.232 119.822 119.600 -0.016 0.000 2.117 60 M HA -0.165 4.314 4.480 -0.000 0.000 0.262 60 M C 2.082 178.397 176.300 0.026 0.000 1.065 60 M CA 1.161 56.466 55.300 0.009 0.000 1.114 60 M CB -0.283 32.319 32.600 0.004 0.000 1.361 60 M HN 0.178 nan 8.290 nan 0.000 0.408 61 L N 0.375 121.609 121.223 0.019 0.000 2.353 61 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 61 L C 1.879 178.752 176.870 0.004 0.000 1.133 61 L CA 1.837 56.686 54.840 0.015 0.000 0.798 61 L CB -0.476 41.584 42.059 0.003 0.000 0.922 61 L HN 0.306 nan 8.230 nan 0.000 0.445 62 E N -2.508 117.694 120.200 0.003 0.000 2.431 62 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 62 E C 1.338 177.938 176.600 0.001 0.000 0.995 62 E CA 0.659 57.060 56.400 0.001 0.000 0.915 62 E CB 0.363 30.064 29.700 0.002 0.000 0.930 62 E HN 0.454 nan 8.360 nan 0.000 0.496 63 T N -0.138 114.418 114.554 0.005 0.000 3.034 63 T HA 0.079 4.429 4.350 -0.000 0.000 0.248 63 T C 0.541 175.243 174.700 0.003 0.000 1.040 63 T CA -0.040 62.063 62.100 0.005 0.000 1.107 63 T CB 0.227 69.101 68.868 0.010 0.000 0.932 63 T HN -0.047 nan 8.240 nan 0.000 0.474 67 T N 0.213 114.703 114.554 -0.107 0.000 2.762 67 T HA 0.650 5.000 4.350 -0.000 0.000 0.301 67 T C -1.594 172.977 174.700 -0.216 0.000 1.299 67 T CA -0.579 61.435 62.100 -0.143 0.000 1.005 67 T CB 2.112 70.900 68.868 -0.134 0.000 1.377 67 T HN 0.122 nan 8.240 nan 0.000 0.504 68 K N 1.194 121.443 120.400 -0.251 0.000 2.644 68 K HA 0.246 4.566 4.320 -0.000 0.000 0.198 68 K C -0.093 176.277 176.600 -0.384 0.000 1.113 68 K CA -0.297 55.786 56.287 -0.340 0.000 1.073 68 K CB 0.844 33.178 32.500 -0.277 0.000 0.811 68 K HN 0.625 nan 8.250 nan 0.000 0.508 69 T N 0.949 115.302 114.554 -0.334 0.000 2.791 69 T HA -0.015 4.335 4.350 -0.000 0.000 0.323 69 T C 0.265 174.718 174.700 -0.411 0.000 1.082 69 T CA 0.286 62.168 62.100 -0.363 0.000 1.084 69 T CB 0.203 68.947 68.868 -0.207 0.000 0.992 69 T HN -0.001 nan 8.240 nan 0.000 0.547 70 Y N 0.693 120.780 120.300 -0.356 0.000 2.712 70 Y HA 0.342 4.891 4.550 -0.000 0.000 0.333 70 Y C 0.862 176.507 175.900 -0.425 0.000 1.225 70 Y CA -0.032 57.699 58.100 -0.615 0.000 1.499 70 Y CB -0.220 37.724 38.460 -0.861 0.000 1.288 70 Y HN 0.805 nan 8.280 nan 0.000 0.575 71 A N 2.362 125.055 122.820 -0.213 0.000 3.521 71 A HA 0.772 5.092 4.320 -0.000 0.000 0.181 71 A C 0.575 178.277 177.584 0.197 0.000 1.386 71 A CA -0.395 51.642 52.037 0.001 0.000 0.873 71 A CB -0.493 18.528 19.000 0.035 0.000 1.634 71 A HN 0.860 nan 8.150 nan 0.000 0.551 72 G N -0.873 108.068 108.800 0.236 0.000 2.305 72 G HA2 0.326 4.286 3.960 -0.000 0.000 0.243 72 G HA3 0.326 4.286 3.960 -0.000 0.000 0.243 72 G C 0.512 175.643 174.900 0.386 0.000 1.288 72 G CA 0.121 45.386 45.100 0.275 0.000 0.901 72 G HN 0.758 nan 8.290 nan 0.000 0.516 73 L N 2.318 123.724 121.223 0.305 0.000 2.156 73 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 73 L C 2.437 179.367 176.870 0.100 0.000 1.095 73 L CA 1.938 56.847 54.840 0.115 0.000 0.770 73 L CB 0.049 42.047 42.059 -0.102 0.000 0.914 73 L HN 0.445 nan 8.230 nan 0.000 0.439 74 S N -0.207 115.564 115.700 0.117 0.000 2.557 74 S HA 0.590 5.060 4.470 -0.000 0.000 0.223 74 S C 0.529 175.218 174.600 0.149 0.000 0.969 74 S CA 0.284 58.551 58.200 0.112 0.000 0.927 74 S CB -0.163 63.088 63.200 0.086 0.000 0.806 74 S HN 0.761 nan 8.310 nan 0.000 0.489 75 G N 1.518 110.423 108.800 0.174 0.000 2.525 75 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.685 75 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.685 75 G C -1.617 173.386 174.900 0.171 0.000 1.290 75 G CA -1.063 44.141 45.100 0.173 0.000 0.915 75 G HN 0.087 nan 8.290 nan 0.000 0.548 76 E N 0.539 120.835 120.200 0.160 0.000 2.266 76 E HA 0.411 4.761 4.350 -0.000 0.000 0.277 76 E C -1.549 175.137 176.600 0.144 0.000 1.018 76 E CA -1.875 54.613 56.400 0.148 0.000 0.840 76 E CB 1.362 31.137 29.700 0.124 0.000 1.082 76 E HN 0.135 nan 8.360 nan 0.000 0.395 77 P HA -0.205 nan 4.420 nan 0.000 0.216 77 P C 1.229 178.562 177.300 0.054 0.000 1.150 77 P CA 1.366 64.508 63.100 0.070 0.000 0.843 77 P CB 0.397 32.130 31.700 0.056 0.000 0.787 78 E N -1.663 118.574 120.200 0.061 0.000 2.118 78 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 78 E C 1.752 178.378 176.600 0.042 0.000 0.992 78 E CA 0.911 57.334 56.400 0.038 0.000 0.804 78 E CB -0.462 29.259 29.700 0.034 0.000 0.741 78 E HN 0.144 nan 8.360 nan 0.000 0.458 79 F N 1.372 121.272 119.950 -0.085 0.000 2.149 79 F HA -0.063 4.464 4.527 -0.000 0.000 0.294 79 F C 2.216 177.967 175.800 -0.081 0.000 1.095 79 F CA 1.425 59.353 58.000 -0.119 0.000 1.276 79 F CB -0.195 38.715 39.000 -0.151 0.000 1.023 79 F HN -0.011 nan 8.300 nan 0.000 0.480 80 Q N 0.456 120.213 119.800 -0.072 0.000 2.061 80 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 80 Q C 2.310 178.205 176.000 -0.175 0.000 0.984 80 Q CA 2.190 57.906 55.803 -0.145 0.000 0.846 80 Q CB -0.415 28.321 28.738 -0.003 0.000 0.902 80 Q HN 0.424 nan 8.270 nan 0.000 0.421 81 K N 0.695 121.034 120.400 -0.102 0.000 1.991 81 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 81 K C 2.144 178.672 176.600 -0.119 0.000 1.049 81 K CA 1.388 57.625 56.287 -0.083 0.000 0.932 81 K CB -0.286 32.188 32.500 -0.042 0.000 0.717 81 K HN 0.171 nan 8.250 nan 0.000 0.441 82 A N 1.449 124.182 122.820 -0.145 0.000 1.917 82 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 82 A C 2.217 179.680 177.584 -0.201 0.000 1.182 82 A CA 1.850 53.797 52.037 -0.150 0.000 0.633 82 A CB -0.465 18.446 19.000 -0.147 0.000 0.819 82 A HN 0.380 nan 8.150 nan 0.000 0.448 83 M N -0.856 118.526 119.600 -0.363 0.000 2.099 83 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 83 M C 2.401 178.592 176.300 -0.183 0.000 1.067 83 M CA 1.610 56.699 55.300 -0.351 0.000 1.124 83 M CB -1.847 30.376 32.600 -0.630 0.000 1.353 83 M HN 0.483 nan 8.290 nan 0.000 0.410 84 G N -0.008 108.693 108.800 -0.165 0.000 2.450 84 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 84 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 84 G C 1.481 176.342 174.900 -0.064 0.000 1.130 84 G CA 0.798 45.841 45.100 -0.095 0.000 0.760 84 G HN 0.547 nan 8.290 nan 0.000 0.557 85 E N -0.263 119.899 120.200 -0.064 0.000 2.072 85 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 85 E C 2.393 178.984 176.600 -0.016 0.000 0.982 85 E CA 0.133 56.512 56.400 -0.036 0.000 0.803 85 E CB -0.191 29.490 29.700 -0.031 0.000 0.755 85 E HN 0.310 nan 8.360 nan 0.000 0.453 86 L N 1.037 122.253 121.223 -0.011 0.000 2.046 86 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 86 L C 2.150 179.036 176.870 0.027 0.000 1.077 86 L CA 1.390 56.253 54.840 0.038 0.000 0.747 86 L CB -0.105 41.999 42.059 0.074 0.000 0.896 86 L HN 0.192 nan 8.230 nan 0.000 0.432 87 I N -0.680 119.889 120.570 -0.002 0.000 2.296 87 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 87 I C 2.165 178.267 176.117 -0.024 0.000 1.087 87 I CA 0.914 62.208 61.300 -0.009 0.000 1.393 87 I CB -0.021 37.966 38.000 -0.021 0.000 1.093 87 I HN 0.175 nan 8.210 nan 0.000 0.421 88 L N 0.064 121.269 121.223 -0.030 0.000 2.529 88 L HA 0.259 4.599 4.340 -0.000 0.000 0.223 88 L C 1.428 178.281 176.870 -0.028 0.000 1.113 88 L CA 0.314 55.133 54.840 -0.034 0.000 0.861 88 L CB -0.669 41.369 42.059 -0.034 0.000 1.012 88 L HN 0.479 nan 8.230 nan 0.000 0.461 89 G N 0.911 109.698 108.800 -0.021 0.000 2.566 89 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 89 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 89 G C 0.315 175.205 174.900 -0.017 0.000 1.225 89 G CA 0.311 45.401 45.100 -0.016 0.000 0.966 89 G HN 0.235 nan 8.290 nan 0.000 0.560 90 D N 1.722 122.114 120.400 -0.015 0.000 2.310 90 D HA 0.147 4.787 4.640 -0.000 0.000 0.212 90 D C 1.756 178.047 176.300 -0.015 0.000 0.965 90 D CA 1.359 55.351 54.000 -0.013 0.000 0.879 90 D CB -0.615 40.178 40.800 -0.011 0.000 0.921 90 D HN 0.711 nan 8.370 nan 0.000 0.510 96 K N 3.605 123.997 120.400 -0.014 0.000 2.290 96 K HA 0.407 4.727 4.320 -0.000 0.000 0.250 96 K C 0.929 177.524 176.600 -0.009 0.000 1.092 96 K CA -0.271 56.010 56.287 -0.010 0.000 1.006 96 K CB 1.178 33.673 32.500 -0.008 0.000 1.549 96 K HN 0.596 nan 8.250 nan 0.000 0.436 97 S N 1.351 117.045 115.700 -0.009 0.000 2.420 97 S HA -0.213 4.257 4.470 -0.000 0.000 0.237 97 S C 1.752 176.350 174.600 -0.003 0.000 1.023 97 S CA 1.666 59.862 58.200 -0.007 0.000 0.991 97 S CB -0.025 63.171 63.200 -0.007 0.000 0.792 97 S HN 0.688 nan 8.310 nan 0.000 0.488 98 E N 1.516 121.715 120.200 -0.003 0.000 2.209 98 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 98 E C 1.548 178.148 176.600 -0.000 0.000 0.993 98 E CA 1.754 58.153 56.400 -0.001 0.000 0.819 98 E CB -0.201 29.498 29.700 -0.001 0.000 0.745 98 E HN 0.625 nan 8.360 nan 0.000 0.477 99 T N -3.598 110.955 114.554 -0.001 0.000 3.145 99 T HA 0.262 4.612 4.350 -0.000 0.000 0.281 99 T C 0.055 174.755 174.700 -0.000 0.000 1.003 99 T CA -0.362 61.738 62.100 -0.000 0.000 0.901 99 T CB 0.351 69.219 68.868 -0.001 0.000 1.112 99 T HN -0.105 nan 8.240 nan 0.000 0.535 100 T N 2.692 117.245 114.554 -0.001 0.000 2.771 100 T HA 0.750 5.100 4.350 -0.000 0.000 0.281 100 T C -0.218 174.484 174.700 0.002 0.000 0.982 100 T CA -0.551 61.547 62.100 -0.002 0.000 0.978 100 T CB 1.443 70.305 68.868 -0.009 0.000 0.930 100 T HN 0.483 nan 8.240 nan 0.000 0.447 101 A N 3.084 125.908 122.820 0.007 0.000 2.317 101 A HA 0.775 5.095 4.320 -0.000 0.000 0.327 101 A C 0.100 177.693 177.584 0.016 0.000 1.178 101 A CA -0.657 51.389 52.037 0.014 0.000 0.817 101 A CB 0.704 19.715 19.000 0.019 0.000 1.189 101 A HN 0.723 nan 8.150 nan 0.000 0.489 102 T N 1.983 116.550 114.554 0.022 0.000 2.861 102 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 102 T C -1.164 173.569 174.700 0.055 0.000 1.003 102 T CA -0.256 61.859 62.100 0.025 0.000 0.977 102 T CB 1.262 70.132 68.868 0.003 0.000 0.996 102 T HN 0.662 nan 8.240 nan 0.000 0.448 103 L N 2.870 124.136 121.223 0.073 0.000 2.439 103 L HA 0.812 5.152 4.340 -0.000 0.000 0.270 103 L C -0.319 176.638 176.870 0.145 0.000 0.972 103 L CA -0.531 54.370 54.840 0.101 0.000 0.836 103 L CB 1.201 43.311 42.059 0.085 0.000 1.255 103 L HN 0.818 nan 8.230 nan 0.000 0.404 104 A N 3.111 126.043 122.820 0.186 0.000 2.440 104 A HA 0.661 4.981 4.320 -0.000 0.000 0.251 104 A C 0.242 177.931 177.584 0.176 0.000 1.089 104 A CA 0.469 52.641 52.037 0.225 0.000 0.779 104 A CB -0.046 19.061 19.000 0.179 0.000 1.022 104 A HN 0.838 nan 8.150 nan 0.000 0.492 105 T N -1.691 112.956 114.554 0.154 0.000 2.858 105 T HA 0.554 4.903 4.350 -0.000 0.000 0.285 105 T C -0.512 174.225 174.700 0.061 0.000 1.052 105 T CA -0.688 61.506 62.100 0.156 0.000 1.009 105 T CB 1.009 69.971 68.868 0.157 0.000 1.241 105 T HN 0.543 nan 8.240 nan 0.000 0.542 106 V N 2.143 122.081 119.914 0.039 0.000 2.276 106 V HA 0.576 4.696 4.120 -0.000 0.000 0.249 106 V C 1.336 177.443 176.094 0.021 0.000 1.160 106 V CA 0.644 62.914 62.300 -0.051 0.000 1.042 106 V CB -0.952 30.777 31.823 -0.157 0.000 1.224 106 V HN 1.493 nan 8.190 nan 0.000 0.496 107 G N 4.250 113.061 108.800 0.019 0.000 2.855 107 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.352 107 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.352 107 G C 0.839 175.777 174.900 0.062 0.000 1.415 107 G CA -0.172 44.953 45.100 0.040 0.000 0.871 107 G HN 1.003 nan 8.290 nan 0.000 0.543 108 G N -1.562 107.264 108.800 0.044 0.000 2.422 108 G HA2 0.087 4.047 3.960 -0.000 0.000 0.218 108 G HA3 0.087 4.047 3.960 -0.000 0.000 0.218 108 G C 1.852 176.811 174.900 0.098 0.000 1.140 108 G CA 2.298 47.419 45.100 0.034 0.000 0.775 108 G HN 1.211 nan 8.290 nan 0.000 0.545 109 T N 1.052 115.700 114.554 0.156 0.000 2.746 109 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 109 T C 2.510 177.319 174.700 0.181 0.000 1.039 109 T CA 1.437 63.684 62.100 0.244 0.000 1.142 109 T CB -0.555 68.472 68.868 0.265 0.000 0.866 109 T HN 0.342 nan 8.240 nan 0.000 0.444 110 G N 1.151 110.038 108.800 0.146 0.000 2.440 110 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 110 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 110 G C 1.841 176.830 174.900 0.149 0.000 1.154 110 G CA 0.928 46.121 45.100 0.154 0.000 0.767 110 G HN 0.585 nan 8.290 nan 0.000 0.552 111 A N 0.518 123.415 122.820 0.129 0.000 1.902 111 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 111 A C 2.452 180.103 177.584 0.111 0.000 1.181 111 A CA 1.345 53.449 52.037 0.112 0.000 0.623 111 A CB -0.396 18.658 19.000 0.091 0.000 0.818 111 A HN 0.367 nan 8.150 nan 0.000 0.443 112 L N -1.273 120.030 121.223 0.134 0.000 2.027 112 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 112 L C 2.772 179.724 176.870 0.137 0.000 1.074 112 L CA 1.697 56.625 54.840 0.147 0.000 0.745 112 L CB -0.454 41.743 42.059 0.229 0.000 0.898 112 L HN 0.401 nan 8.230 nan 0.000 0.433 113 R N 0.233 120.821 120.500 0.147 0.000 2.083 113 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 113 R C 2.279 178.643 176.300 0.106 0.000 1.137 113 R CA 1.624 57.804 56.100 0.133 0.000 0.951 113 R CB -0.491 29.893 30.300 0.140 0.000 0.851 113 R HN 0.305 nan 8.270 nan 0.000 0.434 114 Q N -0.134 119.726 119.800 0.100 0.000 2.124 114 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 114 Q C 2.079 178.121 176.000 0.070 0.000 0.977 114 Q CA 1.720 57.569 55.803 0.075 0.000 0.850 114 Q CB -0.474 28.310 28.738 0.078 0.000 0.901 114 Q HN 0.491 nan 8.270 nan 0.000 0.429 115 A N 0.431 123.296 122.820 0.076 0.000 1.969 115 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 115 A C 2.066 179.688 177.584 0.063 0.000 1.169 115 A CA 0.997 53.074 52.037 0.066 0.000 0.635 115 A CB -0.311 18.728 19.000 0.065 0.000 0.810 115 A HN 0.237 nan 8.150 nan 0.000 0.445 116 L N -0.190 121.075 121.223 0.071 0.000 2.131 116 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 116 L C 2.384 179.288 176.870 0.057 0.000 1.087 116 L CA 1.478 56.358 54.840 0.066 0.000 0.767 116 L CB -0.672 41.433 42.059 0.077 0.000 0.917 116 L HN 0.328 nan 8.230 nan 0.000 0.441 117 E N -0.622 119.613 120.200 0.059 0.000 2.106 117 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 117 E C 2.193 178.825 176.600 0.053 0.000 0.984 117 E CA 0.824 57.254 56.400 0.050 0.000 0.806 117 E CB -0.317 29.411 29.700 0.046 0.000 0.750 117 E HN 0.265 nan 8.360 nan 0.000 0.458 118 L N 1.182 122.438 121.223 0.055 0.000 1.976 118 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 118 L C 2.307 179.203 176.870 0.044 0.000 1.071 118 L CA 2.210 57.082 54.840 0.054 0.000 0.746 118 L CB -0.883 41.208 42.059 0.052 0.000 0.890 118 L HN 0.044 nan 8.230 nan 0.000 0.432 119 A N -0.400 122.447 122.820 0.044 0.000 1.917 119 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 119 A C 2.539 180.145 177.584 0.037 0.000 1.182 119 A CA 2.110 54.171 52.037 0.041 0.000 0.633 119 A CB -0.758 18.270 19.000 0.048 0.000 0.819 119 A HN 0.542 nan 8.150 nan 0.000 0.448 120 R N -1.024 119.497 120.500 0.037 0.000 2.120 120 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 120 R C 2.105 178.420 176.300 0.024 0.000 1.123 120 R CA 1.663 57.781 56.100 0.029 0.000 0.975 120 R CB -0.298 30.017 30.300 0.024 0.000 0.866 120 R HN 0.561 nan 8.270 nan 0.000 0.446 121 M N -0.412 119.206 119.600 0.029 0.000 2.175 121 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 121 M C 2.284 178.591 176.300 0.012 0.000 1.063 121 M CA 1.757 57.071 55.300 0.023 0.000 1.119 121 M CB -0.032 32.589 32.600 0.035 0.000 1.377 121 M HN 0.328 nan 8.290 nan 0.000 0.415 122 A N -0.228 122.602 122.820 0.016 0.000 2.016 122 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 122 A C 0.776 178.368 177.584 0.012 0.000 1.162 122 A CA 1.035 53.079 52.037 0.011 0.000 0.662 122 A CB -0.136 18.873 19.000 0.015 0.000 0.812 122 A HN 0.498 nan 8.150 nan 0.000 0.450 123 N N -1.538 117.173 118.700 0.018 0.000 2.664 123 N HA 0.306 5.046 4.740 -0.000 0.000 0.268 123 N C -2.850 172.672 175.510 0.021 0.000 1.222 123 N CA -1.607 51.455 53.050 0.020 0.000 0.805 123 N CB 1.455 39.958 38.487 0.027 0.000 1.399 123 N HN -0.230 nan 8.380 nan 0.000 0.547 124 P HA 0.003 nan 4.420 nan 0.000 0.218 124 P C -0.174 177.134 177.300 0.014 0.000 1.149 124 P CA 1.007 64.114 63.100 0.011 0.000 0.817 124 P CB 0.306 32.009 31.700 0.006 0.000 0.785 125 D N -0.739 119.672 120.400 0.019 0.000 2.413 125 D HA 0.065 4.705 4.640 -0.000 0.000 0.237 125 D C 0.856 177.178 176.300 0.036 0.000 1.171 125 D CA -0.091 53.923 54.000 0.023 0.000 0.839 125 D CB -0.548 40.266 40.800 0.023 0.000 0.950 125 D HN 0.138 nan 8.370 nan 0.000 0.499 134 F N 3.463 123.481 119.950 0.114 0.000 2.427 134 F HA 0.809 5.336 4.527 -0.000 0.000 0.346 134 F C 0.271 176.204 175.800 0.222 0.000 1.120 134 F CA -0.791 57.325 58.000 0.192 0.000 1.033 134 F CB 2.048 41.204 39.000 0.259 0.000 1.126 134 F HN 0.466 nan 8.300 nan 0.000 0.462 135 V N 0.050 120.080 119.914 0.194 0.000 2.864 135 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 135 V C -0.053 175.723 176.094 -0.530 0.000 1.073 135 V CA -1.120 61.172 62.300 -0.013 0.000 0.956 135 V CB 1.297 33.125 31.823 0.008 0.000 1.023 135 V HN 0.755 nan 8.190 nan 0.000 0.435 136 S N 1.149 116.418 115.700 -0.719 0.000 2.584 136 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 136 S C -0.323 174.069 174.600 -0.347 0.000 1.346 136 S CA -0.119 57.479 58.200 -1.003 0.000 1.018 136 S CB 0.882 63.737 63.200 -0.576 0.000 0.899 136 S HN 1.044 nan 8.310 nan 0.000 0.542 137 D N 1.835 122.130 120.400 -0.174 0.000 2.461 137 D HA 0.513 5.153 4.640 -0.000 0.000 0.240 137 D C -2.195 174.189 176.300 0.140 0.000 1.094 137 D CA -1.861 52.144 54.000 0.008 0.000 0.868 137 D CB 1.318 42.140 40.800 0.037 0.000 1.062 137 D HN 0.339 nan 8.370 nan 0.000 0.530 138 P HA 0.396 nan 4.420 nan 0.000 0.310 138 P C -0.506 176.851 177.300 0.095 0.000 1.309 138 P CA -0.410 62.730 63.100 0.066 0.000 0.769 138 P CB 1.823 33.541 31.700 0.030 0.000 1.327 139 T N -2.480 112.126 114.554 0.087 0.000 2.731 139 T HA 0.313 4.663 4.350 -0.000 0.000 0.300 139 T C -1.895 172.905 174.700 0.167 0.000 1.283 139 T CA -0.440 61.761 62.100 0.169 0.000 1.005 139 T CB 0.096 69.174 68.868 0.351 0.000 1.420 139 T HN 0.309 nan 8.240 nan 0.000 0.503 140 W N 3.741 125.018 121.300 -0.039 0.000 2.489 140 W HA 0.305 4.965 4.660 -0.000 0.000 0.327 140 W C -2.081 174.322 176.519 -0.194 0.000 1.436 140 W CA -1.617 55.585 57.345 -0.238 0.000 1.315 140 W CB 0.277 29.400 29.460 -0.561 0.000 1.373 140 W HN 0.568 nan 8.180 nan 0.000 0.557 141 P HA -0.282 nan 4.420 nan 0.000 0.217 141 P C 1.010 178.080 177.300 -0.383 0.000 1.148 141 P CA 2.231 65.176 63.100 -0.259 0.000 0.834 141 P CB 0.319 31.866 31.700 -0.255 0.000 0.783 142 N N -1.985 116.215 118.700 -0.834 0.000 2.364 142 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 142 N C 1.479 176.769 175.510 -0.366 0.000 1.022 142 N CA 1.002 53.538 53.050 -0.855 0.000 0.883 142 N CB -0.899 36.498 38.487 -1.816 0.000 0.965 142 N HN 0.457 nan 8.380 nan 0.000 0.438 143 H N -0.612 118.372 119.070 -0.145 0.000 2.299 143 H HA 0.001 4.557 4.556 -0.000 0.000 0.302 143 H C 1.786 177.117 175.328 0.004 0.000 1.078 143 H CA 1.226 57.302 56.048 0.047 0.000 1.323 143 H CB 0.108 29.950 29.762 0.133 0.000 1.381 143 H HN -0.029 nan 8.280 nan 0.000 0.498 144 V N 0.313 120.297 119.914 0.117 0.000 2.407 144 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 144 V C 2.301 178.409 176.094 0.024 0.000 1.055 144 V CA 1.814 64.146 62.300 0.053 0.000 1.049 144 V CB -0.428 31.407 31.823 0.020 0.000 0.662 144 V HN 0.399 nan 8.190 nan 0.000 0.455 145 S N 0.281 115.963 115.700 -0.029 0.000 2.359 145 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 145 S C 1.889 176.515 174.600 0.043 0.000 1.039 145 S CA 2.024 60.203 58.200 -0.034 0.000 1.042 145 S CB -0.406 62.717 63.200 -0.128 0.000 0.915 145 S HN 0.522 nan 8.310 nan 0.000 0.439 146 I N 1.183 121.784 120.570 0.051 0.000 2.179 146 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 146 I C 2.505 178.727 176.117 0.174 0.000 1.088 146 I CA 1.375 62.758 61.300 0.137 0.000 1.357 146 I CB -0.399 37.679 38.000 0.129 0.000 1.051 146 I HN 0.279 nan 8.210 nan 0.000 0.409 147 M N 0.282 119.952 119.600 0.117 0.000 2.108 147 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 147 M C 2.041 178.382 176.300 0.068 0.000 1.066 147 M CA 1.789 57.139 55.300 0.083 0.000 1.107 147 M CB -0.565 32.072 32.600 0.062 0.000 1.356 147 M HN 0.246 nan 8.290 nan 0.000 0.406 148 N N 0.260 119.005 118.700 0.075 0.000 2.120 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 148 N C 1.507 177.074 175.510 0.095 0.000 1.024 148 N CA 1.222 54.309 53.050 0.062 0.000 0.852 148 N CB -0.594 37.926 38.487 0.055 0.000 1.003 148 N HN 0.272 nan 8.380 nan 0.000 0.424 149 F N 1.444 121.389 119.950 -0.008 0.000 2.126 149 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 149 F C 2.113 177.913 175.800 0.000 0.000 1.096 149 F CA 1.296 59.292 58.000 -0.006 0.000 1.255 149 F CB -0.296 38.700 39.000 -0.006 0.000 0.997 149 F HN -0.040 nan 8.300 nan 0.000 0.479 150 M N -0.381 119.167 119.600 -0.087 0.000 2.476 150 M HA 0.100 4.580 4.480 -0.000 0.000 0.262 150 M C 1.556 177.771 176.300 -0.142 0.000 1.079 150 M CA 1.176 56.367 55.300 -0.182 0.000 1.104 150 M CB -0.568 32.017 32.600 -0.026 0.000 1.409 150 M HN 0.400 nan 8.290 nan 0.000 0.467 151 G N 1.397 110.147 108.800 -0.083 0.000 2.147 151 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 151 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 151 G C 0.066 174.945 174.900 -0.036 0.000 1.005 151 G CA -0.191 44.873 45.100 -0.060 0.000 0.713 151 G HN 0.371 nan 8.290 nan 0.000 0.515 155 V N 2.298 122.161 119.914 -0.085 0.000 2.547 155 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 155 V C 0.151 176.128 176.094 -0.195 0.000 1.040 155 V CA -0.214 62.017 62.300 -0.114 0.000 0.913 155 V CB 1.945 33.736 31.823 -0.054 0.000 0.992 155 V HN 0.735 nan 8.190 nan 0.000 0.449 156 Q N 1.473 121.078 119.800 -0.325 0.000 2.397 156 Q HA 0.599 4.939 4.340 -0.000 0.000 0.275 156 Q C -1.006 174.856 176.000 -0.229 0.000 1.090 156 Q CA -0.424 55.132 55.803 -0.412 0.000 0.809 156 Q CB 2.511 30.679 28.738 -0.951 0.000 1.362 156 Q HN 0.814 nan 8.270 nan 0.000 0.431 157 T N 2.442 116.947 114.554 -0.081 0.000 2.925 157 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 157 T C -1.474 173.337 174.700 0.184 0.000 1.021 157 T CA -0.336 61.772 62.100 0.012 0.000 1.042 157 T CB 0.447 69.306 68.868 -0.015 0.000 1.037 157 T HN 0.460 nan 8.240 nan 0.000 0.481 158 Y N -0.351 120.053 120.300 0.173 0.000 2.391 158 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 158 Y C -0.025 175.973 175.900 0.163 0.000 0.965 158 Y CA -1.634 56.574 58.100 0.180 0.000 1.067 158 Y CB 0.743 39.330 38.460 0.211 0.000 1.199 158 Y HN 0.409 nan 8.280 nan 0.000 0.450 159 R N 1.964 122.642 120.500 0.295 0.000 2.756 159 R HA 0.064 4.404 4.340 -0.000 0.000 0.264 159 R C -0.760 175.751 176.300 0.351 0.000 1.026 159 R CA 0.915 57.148 56.100 0.220 0.000 1.121 159 R CB 0.243 30.622 30.300 0.131 0.000 0.999 159 R HN 0.982 nan 8.270 nan 0.000 0.449 160 Y N 1.074 121.441 120.300 0.111 0.000 3.213 160 Y HA 0.160 4.710 4.550 -0.000 0.000 0.208 160 Y C -0.771 175.179 175.900 0.084 0.000 1.044 160 Y CA -0.417 57.748 58.100 0.108 0.000 1.520 160 Y CB 0.296 38.786 38.460 0.050 0.000 1.447 160 Y HN 0.473 nan 8.280 nan 0.000 0.393 161 F N 3.400 123.392 119.950 0.071 0.000 2.420 161 F HA 0.322 4.849 4.527 -0.000 0.000 0.352 161 F C -0.274 175.489 175.800 -0.060 0.000 1.108 161 F CA -0.744 57.233 58.000 -0.038 0.000 1.162 161 F CB 0.653 39.682 39.000 0.049 0.000 1.118 161 F HN 0.152 nan 8.300 nan 0.000 0.510 162 D N 4.823 124.828 120.400 -0.658 0.000 2.411 162 D HA 0.385 5.025 4.640 -0.000 0.000 0.225 162 D C 0.874 176.697 176.300 -0.795 0.000 1.156 162 D CA 0.162 53.843 54.000 -0.532 0.000 0.874 162 D CB 1.170 41.729 40.800 -0.402 0.000 1.034 162 D HN 0.686 nan 8.370 nan 0.000 0.502 163 A N 3.548 126.102 122.820 -0.445 0.000 2.084 163 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 163 A C 1.929 179.346 177.584 -0.279 0.000 1.161 163 A CA 1.421 53.293 52.037 -0.275 0.000 0.653 163 A CB -0.269 18.710 19.000 -0.034 0.000 0.802 163 A HN 0.618 nan 8.150 nan 0.000 0.457 164 E N -0.410 119.621 120.200 -0.281 0.000 2.075 164 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 164 E C 2.038 178.465 176.600 -0.288 0.000 0.969 164 E CA 1.826 58.089 56.400 -0.227 0.000 0.815 164 E CB -0.205 29.398 29.700 -0.162 0.000 0.776 164 E HN 0.596 nan 8.360 nan 0.000 0.457 165 T N -2.800 111.550 114.554 -0.341 0.000 3.044 165 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 165 T C 0.558 174.972 174.700 -0.478 0.000 1.081 165 T CA 0.252 62.159 62.100 -0.322 0.000 1.040 165 T CB 0.033 68.763 68.868 -0.230 0.000 0.962 165 T HN 0.083 nan 8.240 nan 0.000 0.506 166 R N 0.230 120.307 120.500 -0.706 0.000 3.953 166 R HA -0.095 4.245 4.340 -0.000 0.000 0.340 166 R C 0.650 176.726 176.300 -0.372 0.000 1.195 166 R CA 0.854 56.463 56.100 -0.818 0.000 0.929 166 R CB -2.123 27.454 30.300 -1.204 0.000 1.402 166 R HN 0.745 nan 8.270 nan 0.000 0.540 167 G N -1.597 106.958 108.800 -0.408 0.000 2.938 167 G HA2 0.609 4.569 3.960 -0.000 0.000 0.258 167 G HA3 0.609 4.569 3.960 -0.000 0.000 0.258 167 G C -0.827 173.897 174.900 -0.293 0.000 1.356 167 G CA -0.357 44.635 45.100 -0.180 0.000 1.052 167 G HN 0.038 nan 8.290 nan 0.000 0.550 168 V N 1.123 120.882 119.914 -0.258 0.000 2.406 168 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 168 V C -0.301 175.655 176.094 -0.230 0.000 1.043 168 V CA -0.468 61.602 62.300 -0.383 0.000 0.915 168 V CB 1.356 32.892 31.823 -0.480 0.000 0.988 168 V HN 0.687 nan 8.190 nan 0.000 0.466 169 D N 3.859 124.132 120.400 -0.212 0.000 2.498 169 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 169 D C 0.747 177.037 176.300 -0.017 0.000 1.188 169 D CA -0.125 53.816 54.000 -0.098 0.000 1.028 169 D CB 0.029 40.779 40.800 -0.083 0.000 1.087 169 D HN 0.422 nan 8.370 nan 0.000 0.510 170 F N 2.410 122.266 119.950 -0.157 0.000 2.186 170 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 170 F C 1.885 177.638 175.800 -0.078 0.000 1.090 170 F CA 1.108 59.032 58.000 -0.127 0.000 1.307 170 F CB 0.325 39.248 39.000 -0.128 0.000 1.019 170 F HN 0.275 nan 8.300 nan 0.000 0.489 171 E N -0.021 120.123 120.200 -0.094 0.000 2.072 171 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 171 E C 2.569 179.073 176.600 -0.160 0.000 0.985 171 E CA 1.151 57.453 56.400 -0.162 0.000 0.801 171 E CB -1.207 28.454 29.700 -0.065 0.000 0.750 171 E HN 0.483 nan 8.360 nan 0.000 0.452 172 G N 1.360 110.106 108.800 -0.090 0.000 2.418 172 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 172 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 172 G C 1.632 176.511 174.900 -0.034 0.000 1.158 172 G CA 0.989 46.063 45.100 -0.043 0.000 0.771 172 G HN 0.212 nan 8.290 nan 0.000 0.545 173 M N 0.111 119.678 119.600 -0.054 0.000 2.086 173 M HA -0.020 4.459 4.480 -0.000 0.000 0.261 173 M C 2.552 178.727 176.300 -0.207 0.000 1.067 173 M CA 1.696 56.981 55.300 -0.023 0.000 1.116 173 M CB -0.174 32.437 32.600 0.019 0.000 1.348 173 M HN 0.117 nan 8.290 nan 0.000 0.407 174 K N 0.209 120.366 120.400 -0.406 0.000 2.026 174 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 174 K C 2.044 178.511 176.600 -0.222 0.000 1.048 174 K CA 1.524 57.568 56.287 -0.405 0.000 0.929 174 K CB -0.348 31.820 32.500 -0.554 0.000 0.713 174 K HN 0.477 nan 8.250 nan 0.000 0.439 175 A N 1.925 124.647 122.820 -0.164 0.000 1.908 175 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 175 A C 1.626 179.184 177.584 -0.043 0.000 1.181 175 A CA 2.041 54.026 52.037 -0.087 0.000 0.627 175 A CB -0.447 18.517 19.000 -0.060 0.000 0.818 175 A HN 0.198 nan 8.150 nan 0.000 0.445 176 D N -0.053 120.340 120.400 -0.011 0.000 2.117 176 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 176 D C 1.869 178.193 176.300 0.041 0.000 0.982 176 D CA 0.844 54.889 54.000 0.074 0.000 0.828 176 D CB -0.328 40.578 40.800 0.177 0.000 0.967 176 D HN 0.434 nan 8.370 nan 0.000 0.464 177 L N 0.564 121.733 121.223 -0.091 0.000 2.275 177 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 177 L C 2.353 179.098 176.870 -0.210 0.000 1.119 177 L CA 0.528 55.231 54.840 -0.229 0.000 0.790 177 L CB -0.325 41.541 42.059 -0.322 0.000 0.919 177 L HN -0.026 nan 8.230 nan 0.000 0.443 178 A N 0.330 123.071 122.820 -0.132 0.000 1.978 178 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 178 A C 2.425 179.963 177.584 -0.077 0.000 1.170 178 A CA 1.600 53.577 52.037 -0.101 0.000 0.636 178 A CB -0.468 18.489 19.000 -0.073 0.000 0.810 178 A HN 0.395 nan 8.150 nan 0.000 0.448 179 A N -0.579 122.218 122.820 -0.038 0.000 2.209 179 A HA 0.496 4.816 4.320 -0.000 0.000 0.212 179 A C 1.334 178.918 177.584 -0.000 0.000 1.158 179 A CA 0.735 52.789 52.037 0.027 0.000 0.742 179 A CB -0.860 18.217 19.000 0.128 0.000 0.790 179 A HN 1.001 nan 8.150 nan 0.000 0.472 180 A N 0.169 122.854 122.820 -0.225 0.000 2.488 180 A HA 0.474 4.794 4.320 -0.000 0.000 0.249 180 A C 0.352 177.851 177.584 -0.141 0.000 1.083 180 A CA -0.085 51.716 52.037 -0.394 0.000 0.768 180 A CB 0.101 18.644 19.000 -0.762 0.000 1.017 180 A HN 0.318 nan 8.150 nan 0.000 0.496 181 K N 0.982 121.363 120.400 -0.033 0.000 2.109 181 K HA 0.315 4.635 4.320 -0.000 0.000 0.243 181 K C 0.382 176.976 176.600 -0.011 0.000 1.006 181 K CA -0.471 55.817 56.287 0.002 0.000 0.917 181 K CB 0.692 33.223 32.500 0.052 0.000 1.081 181 K HN 0.671 nan 8.250 nan 0.000 0.468 182 K N 0.336 120.735 120.400 -0.002 0.000 2.412 182 K HA 0.156 4.476 4.320 -0.000 0.000 0.281 182 K C 0.399 177.008 176.600 0.015 0.000 1.027 182 K CA 1.104 57.391 56.287 -0.001 0.000 0.989 182 K CB -0.001 32.499 32.500 0.001 0.000 0.935 182 K HN 0.697 nan 8.250 nan 0.000 0.475 183 G N 3.185 111.994 108.800 0.016 0.000 2.258 183 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 183 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 183 G C -0.228 174.703 174.900 0.052 0.000 1.006 183 G CA 0.132 45.251 45.100 0.031 0.000 0.620 183 G HN 0.707 nan 8.290 nan 0.000 0.511 184 D N 0.427 120.865 120.400 0.063 0.000 2.360 184 D HA 0.493 5.133 4.640 -0.000 0.000 0.242 184 D C 0.682 177.042 176.300 0.100 0.000 1.184 184 D CA 0.202 54.278 54.000 0.127 0.000 0.930 184 D CB 0.822 41.739 40.800 0.194 0.000 1.161 184 D HN 0.414 nan 8.370 nan 0.000 0.447 185 M N 1.075 120.779 119.600 0.173 0.000 2.294 185 M HA 0.399 4.879 4.480 -0.000 0.000 0.335 185 M C -1.725 174.700 176.300 0.208 0.000 1.079 185 M CA -0.715 54.671 55.300 0.142 0.000 0.982 185 M CB 1.441 34.117 32.600 0.126 0.000 1.651 185 M HN -0.029 nan 8.290 nan 0.000 0.437 186 V N 6.314 126.305 119.914 0.128 0.000 2.378 186 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 186 V C -0.556 175.647 176.094 0.182 0.000 1.016 186 V CA -0.727 61.672 62.300 0.164 0.000 0.840 186 V CB 1.689 33.502 31.823 -0.017 0.000 0.994 186 V HN 0.820 nan 8.190 nan 0.000 0.431 187 L N 6.470 127.843 121.223 0.250 0.000 2.260 187 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 187 L C -1.186 175.846 176.870 0.270 0.000 1.057 187 L CA -0.399 54.537 54.840 0.161 0.000 0.811 187 L CB 0.691 42.749 42.059 -0.002 0.000 1.184 187 L HN 0.408 nan 8.230 nan 0.000 0.429 188 L N 4.681 126.053 121.223 0.247 0.000 2.346 188 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 188 L C -0.032 177.050 176.870 0.354 0.000 1.007 188 L CA -0.545 54.518 54.840 0.373 0.000 0.818 188 L CB 1.475 43.796 42.059 0.436 0.000 1.284 188 L HN 0.522 nan 8.230 nan 0.000 0.424 189 H N 1.813 121.069 119.070 0.311 0.000 2.668 189 H HA 0.112 4.668 4.556 -0.000 0.000 0.303 189 H C 0.986 176.571 175.328 0.428 0.000 1.074 189 H CA 0.205 56.430 56.048 0.295 0.000 1.406 189 H CB 1.649 31.564 29.762 0.256 0.000 1.442 189 H HN 0.895 nan 8.280 nan 0.000 0.482 190 G N 3.025 112.074 108.800 0.415 0.000 2.442 190 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 190 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 190 G C 0.609 175.763 174.900 0.423 0.000 1.141 190 G CA 1.123 46.436 45.100 0.355 0.000 0.763 190 G HN 0.768 nan 8.290 nan 0.000 0.554 191 C N -5.084 114.451 119.300 0.392 0.000 3.275 191 C HA 0.500 4.960 4.460 -0.000 0.000 0.340 191 C C 0.337 175.528 174.990 0.335 0.000 1.366 191 C CA -1.036 58.195 59.018 0.354 0.000 1.227 191 C CB 0.625 28.520 27.740 0.258 0.000 1.512 191 C HN 0.857 nan 8.230 nan 0.000 0.461 192 C N 2.320 121.773 119.300 0.255 0.000 3.112 192 C HA -0.128 4.331 4.460 -0.000 0.000 0.265 192 C C 0.569 175.658 174.990 0.166 0.000 1.283 192 C CA 1.147 60.252 59.018 0.145 0.000 2.378 192 C CB -3.211 24.542 27.740 0.021 0.000 1.500 192 C HN 1.192 nan 8.230 nan 0.000 0.483 193 H N 2.150 121.271 119.070 0.085 0.000 3.157 193 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 193 H C 0.537 175.832 175.328 -0.056 0.000 0.961 193 H CA 1.062 57.077 56.048 -0.056 0.000 1.428 193 H CB 0.467 30.157 29.762 -0.120 0.000 1.459 193 H HN 0.706 nan 8.280 nan 0.000 0.566 194 N N 7.159 125.676 118.700 -0.305 0.000 2.419 194 N HA 0.126 4.866 4.740 -0.000 0.000 0.277 194 N C -1.951 173.343 175.510 -0.360 0.000 1.006 194 N CA -2.232 50.748 53.050 -0.117 0.000 0.923 194 N CB 1.609 40.152 38.487 0.093 0.000 1.140 194 N HN 0.384 nan 8.380 nan 0.000 0.488 195 P HA 0.034 nan 4.420 nan 0.000 0.245 195 P C 0.976 178.218 177.300 -0.097 0.000 1.199 195 P CA 0.545 63.542 63.100 -0.170 0.000 0.807 195 P CB 0.242 31.817 31.700 -0.209 0.000 1.002 196 T N -2.762 111.750 114.554 -0.070 0.000 2.684 196 T HA -0.014 4.335 4.350 -0.000 0.000 0.267 196 T C 1.830 176.390 174.700 -0.233 0.000 1.036 196 T CA 1.955 63.892 62.100 -0.272 0.000 1.148 196 T CB -1.567 67.033 68.868 -0.447 0.000 0.863 196 T HN 0.224 nan 8.240 nan 0.000 0.436 197 G N 1.315 110.061 108.800 -0.090 0.000 2.176 197 G HA2 0.012 3.972 3.960 -0.000 0.000 0.253 197 G HA3 0.012 3.972 3.960 -0.000 0.000 0.253 197 G C 0.188 174.878 174.900 -0.350 0.000 0.979 197 G CA 0.068 45.059 45.100 -0.182 0.000 0.641 197 G HN 1.347 nan 8.290 nan 0.000 0.530 198 A N 0.182 122.863 122.820 -0.232 0.000 2.274 198 A HA 0.731 5.051 4.320 -0.000 0.000 0.309 198 A C 0.148 177.797 177.584 0.109 0.000 1.226 198 A CA -0.380 51.637 52.037 -0.033 0.000 0.853 198 A CB 0.537 19.599 19.000 0.104 0.000 1.146 198 A HN 0.337 nan 8.150 nan 0.000 0.518 199 N N 1.350 120.117 118.700 0.112 0.000 2.312 199 N HA 0.500 5.240 4.740 -0.000 0.000 0.296 199 N C -1.048 174.485 175.510 0.039 0.000 1.193 199 N CA -0.547 52.595 53.050 0.154 0.000 0.773 199 N CB 1.639 40.252 38.487 0.210 0.000 1.435 199 N HN 0.543 nan 8.380 nan 0.000 0.484 200 L N 0.807 122.028 121.223 -0.004 0.000 2.395 200 L HA 0.301 4.641 4.340 -0.000 0.000 0.269 200 L C 1.280 178.116 176.870 -0.057 0.000 1.133 200 L CA -0.469 54.238 54.840 -0.221 0.000 0.812 200 L CB 0.577 42.248 42.059 -0.645 0.000 1.125 200 L HN 0.603 nan 8.230 nan 0.000 0.452 201 T N -1.079 113.403 114.554 -0.120 0.000 2.899 201 T HA 0.193 4.542 4.350 -0.000 0.000 0.284 201 T C 0.894 175.692 174.700 0.163 0.000 1.004 201 T CA -0.807 61.306 62.100 0.022 0.000 1.043 201 T CB 1.272 70.105 68.868 -0.058 0.000 1.013 201 T HN 0.441 nan 8.240 nan 0.000 0.518 202 L N 0.623 121.987 121.223 0.234 0.000 2.187 202 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 202 L C 2.045 179.033 176.870 0.196 0.000 1.100 202 L CA 1.806 56.815 54.840 0.283 0.000 0.765 202 L CB -0.943 41.196 42.059 0.134 0.000 0.904 202 L HN 0.752 nan 8.230 nan 0.000 0.437 203 D N -1.160 119.285 120.400 0.074 0.000 2.117 203 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 203 D C 2.026 178.313 176.300 -0.022 0.000 0.982 203 D CA 1.118 55.133 54.000 0.025 0.000 0.828 203 D CB 0.138 40.926 40.800 -0.019 0.000 0.967 203 D HN 0.545 nan 8.370 nan 0.000 0.464 204 Q N -0.709 118.978 119.800 -0.189 0.000 2.167 204 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 204 Q C 2.058 177.989 176.000 -0.115 0.000 0.970 204 Q CA 0.894 56.404 55.803 -0.489 0.000 0.855 204 Q CB -0.048 28.060 28.738 -1.050 0.000 0.911 204 Q HN 0.419 nan 8.270 nan 0.000 0.438 205 W N 0.620 121.907 121.300 -0.021 0.000 2.379 205 W HA -0.159 4.501 4.660 -0.000 0.000 0.307 205 W C 2.553 179.111 176.519 0.065 0.000 1.200 205 W CA 1.009 58.386 57.345 0.054 0.000 1.297 205 W CB -0.234 29.251 29.460 0.041 0.000 1.140 205 W HN 0.148 nan 8.180 nan 0.000 0.507 206 A N 0.527 123.522 122.820 0.291 0.000 1.892 206 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 206 A C 1.721 179.404 177.584 0.165 0.000 1.188 206 A CA 2.195 54.343 52.037 0.184 0.000 0.631 206 A CB -0.928 18.146 19.000 0.123 0.000 0.822 206 A HN 0.416 nan 8.150 nan 0.000 0.447 207 E N -0.527 119.781 120.200 0.179 0.000 2.077 207 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 207 E C 1.943 178.640 176.600 0.162 0.000 0.989 207 E CA 1.070 57.581 56.400 0.185 0.000 0.800 207 E CB -0.250 29.628 29.700 0.296 0.000 0.746 207 E HN 0.536 nan 8.360 nan 0.000 0.452 208 I N 1.339 122.035 120.570 0.211 0.000 2.208 208 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 208 I C 2.525 178.705 176.117 0.105 0.000 1.097 208 I CA 1.289 62.664 61.300 0.124 0.000 1.363 208 I CB -1.442 36.632 38.000 0.123 0.000 1.051 208 I HN 0.048 nan 8.210 nan 0.000 0.413 209 A N 0.524 123.440 122.820 0.160 0.000 1.883 209 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 209 A C 2.572 180.195 177.584 0.065 0.000 1.186 209 A CA 2.368 54.478 52.037 0.121 0.000 0.624 209 A CB -0.916 18.162 19.000 0.130 0.000 0.822 209 A HN 0.452 nan 8.150 nan 0.000 0.444 210 S N -0.178 115.559 115.700 0.061 0.000 2.383 210 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 210 S C 1.762 176.366 174.600 0.007 0.000 1.030 210 S CA 1.551 59.771 58.200 0.033 0.000 1.002 210 S CB -0.508 62.714 63.200 0.036 0.000 0.829 210 S HN 0.546 nan 8.310 nan 0.000 0.467 211 I N 1.046 121.614 120.570 -0.004 0.000 2.353 211 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 211 I C 1.955 178.041 176.117 -0.051 0.000 1.119 211 I CA 1.005 62.279 61.300 -0.044 0.000 1.417 211 I CB -0.312 37.638 38.000 -0.083 0.000 1.078 211 I HN 0.234 nan 8.210 nan 0.000 0.421 212 L N 0.299 121.503 121.223 -0.031 0.000 2.141 212 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 212 L C 2.422 179.280 176.870 -0.020 0.000 1.094 212 L CA 1.236 56.056 54.840 -0.033 0.000 0.763 212 L CB -0.507 41.551 42.059 -0.002 0.000 0.908 212 L HN 0.264 nan 8.230 nan 0.000 0.437 213 E N 0.305 120.502 120.200 -0.004 0.000 2.028 213 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 213 E C 2.112 178.705 176.600 -0.012 0.000 0.988 213 E CA 1.112 57.511 56.400 -0.002 0.000 0.799 213 E CB -0.052 29.652 29.700 0.007 0.000 0.755 213 E HN 0.310 nan 8.360 nan 0.000 0.447 214 K N 0.580 120.970 120.400 -0.017 0.000 2.032 214 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 214 K C 2.327 178.908 176.600 -0.031 0.000 1.048 214 K CA 2.054 58.328 56.287 -0.022 0.000 0.927 214 K CB -0.140 32.344 32.500 -0.026 0.000 0.712 214 K HN 0.229 nan 8.250 nan 0.000 0.441 215 T N -3.318 111.208 114.554 -0.047 0.000 2.942 215 T HA 0.082 4.432 4.350 -0.000 0.000 0.265 215 T C 1.426 176.099 174.700 -0.045 0.000 1.062 215 T CA 0.881 62.946 62.100 -0.059 0.000 1.139 215 T CB -0.244 68.562 68.868 -0.104 0.000 0.883 215 T HN 0.433 nan 8.240 nan 0.000 0.468 216 G N 1.485 110.263 108.800 -0.036 0.000 2.137 216 G HA2 0.030 3.990 3.960 -0.000 0.000 0.237 216 G HA3 0.030 3.990 3.960 -0.000 0.000 0.237 216 G C 0.151 175.037 174.900 -0.024 0.000 1.002 216 G CA -0.039 45.048 45.100 -0.022 0.000 0.702 216 G HN 1.170 nan 8.290 nan 0.000 0.515 217 A N -0.169 122.623 122.820 -0.045 0.000 2.327 217 A HA 0.731 5.051 4.320 -0.000 0.000 0.283 217 A C 0.569 178.143 177.584 -0.017 0.000 1.127 217 A CA -0.387 51.621 52.037 -0.048 0.000 0.810 217 A CB 0.819 19.745 19.000 -0.124 0.000 1.066 217 A HN 1.064 nan 8.150 nan 0.000 0.492 218 L N 4.540 125.768 121.223 0.008 0.000 2.313 218 L HA 0.329 4.669 4.340 -0.000 0.000 0.282 218 L C -1.974 174.919 176.870 0.039 0.000 1.092 218 L CA -1.885 52.970 54.840 0.026 0.000 0.831 218 L CB 1.549 43.629 42.059 0.035 0.000 1.159 218 L HN 0.497 nan 8.230 nan 0.000 0.442 219 P HA 0.149 nan 4.420 nan 0.000 0.292 219 P C -1.117 176.227 177.300 0.074 0.000 1.287 219 P CA -0.609 62.534 63.100 0.071 0.000 0.800 219 P CB 1.827 33.580 31.700 0.088 0.000 0.945 220 L N 5.454 126.727 121.223 0.084 0.000 2.294 220 L HA 0.453 4.793 4.340 -0.000 0.000 0.283 220 L C -0.657 176.258 176.870 0.076 0.000 1.015 220 L CA -0.624 54.255 54.840 0.066 0.000 0.831 220 L CB 0.398 42.487 42.059 0.050 0.000 1.217 220 L HN 0.239 nan 8.230 nan 0.000 0.420 221 I N 4.404 125.018 120.570 0.073 0.000 2.315 221 I HA 0.255 4.424 4.170 -0.000 0.000 0.291 221 I C -0.375 175.769 176.117 0.047 0.000 1.006 221 I CA -0.419 60.936 61.300 0.090 0.000 1.265 221 I CB 1.282 39.330 38.000 0.080 0.000 1.387 221 I HN 0.555 nan 8.210 nan 0.000 0.475 222 D N 7.636 128.049 120.400 0.022 0.000 2.396 222 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 222 D C -1.071 175.230 176.300 0.002 0.000 1.121 222 D CA -0.395 53.590 54.000 -0.026 0.000 0.853 222 D CB 1.250 41.983 40.800 -0.111 0.000 1.043 222 D HN 0.218 nan 8.370 nan 0.000 0.500 223 L N 4.132 125.356 121.223 0.003 0.000 2.335 223 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 223 L C 0.451 177.298 176.870 -0.039 0.000 1.037 223 L CA -0.214 54.640 54.840 0.024 0.000 0.895 223 L CB 0.994 43.074 42.059 0.035 0.000 1.266 223 L HN 0.454 nan 8.230 nan 0.000 0.439 224 A N 3.623 126.370 122.820 -0.122 0.000 2.382 224 A HA 0.248 4.568 4.320 -0.000 0.000 0.228 224 A C 0.201 177.478 177.584 -0.512 0.000 1.217 224 A CA 0.234 52.054 52.037 -0.361 0.000 0.923 224 A CB 0.082 18.711 19.000 -0.618 0.000 0.979 224 A HN 0.603 nan 8.150 nan 0.000 0.515 225 Y N 0.196 120.519 120.300 0.038 0.000 2.698 225 Y HA 0.300 4.850 4.550 -0.000 0.000 0.261 225 Y C 0.575 176.614 175.900 0.231 0.000 1.104 225 Y CA -0.818 57.344 58.100 0.103 0.000 1.145 225 Y CB 0.068 38.532 38.460 0.007 0.000 1.191 225 Y HN 0.379 nan 8.280 nan 0.000 0.564 226 Q N 0.959 120.912 119.800 0.255 0.000 2.244 226 Q HA 0.349 4.689 4.340 -0.000 0.000 0.278 226 Q C 1.047 177.122 176.000 0.126 0.000 1.093 226 Q CA 1.358 57.264 55.803 0.172 0.000 0.916 226 Q CB 0.179 28.985 28.738 0.112 0.000 1.159 226 Q HN 0.810 nan 8.270 nan 0.000 0.384 227 G N 3.448 112.272 108.800 0.040 0.000 2.211 227 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.201 227 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.201 227 G C 0.115 174.845 174.900 -0.283 0.000 0.997 227 G CA -0.015 44.975 45.100 -0.183 0.000 0.652 227 G HN 0.653 nan 8.290 nan 0.000 0.500 228 F N 1.417 121.347 119.950 -0.033 0.000 2.746 228 F HA 0.399 4.926 4.527 -0.000 0.000 0.297 228 F C 2.300 178.075 175.800 -0.041 0.000 1.113 228 F CA 1.077 59.050 58.000 -0.045 0.000 1.367 228 F CB 0.492 39.492 39.000 -0.000 0.000 1.111 228 F HN 0.307 nan 8.300 nan 0.000 0.590 229 G N -0.435 108.444 108.800 0.133 0.000 2.618 229 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.222 229 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.222 229 G C 0.966 175.891 174.900 0.041 0.000 1.520 229 G CA 0.392 45.549 45.100 0.095 0.000 0.930 229 G HN 0.110 nan 8.290 nan 0.000 0.547 230 D N 0.257 120.675 120.400 0.030 0.000 2.407 230 D HA 0.347 4.986 4.640 -0.000 0.000 0.208 230 D C 1.079 177.357 176.300 -0.037 0.000 1.083 230 D CA 0.951 54.953 54.000 0.002 0.000 0.844 230 D CB 1.852 42.666 40.800 0.022 0.000 0.967 230 D HN 0.533 nan 8.370 nan 0.000 0.506 234 E N 1.332 121.503 120.200 -0.048 0.000 2.017 234 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 234 E C 1.619 178.201 176.600 -0.031 0.000 0.997 234 E CA 1.820 58.200 56.400 -0.034 0.000 0.804 234 E CB 0.017 29.696 29.700 -0.035 0.000 0.757 234 E HN 0.411 nan 8.360 nan 0.000 0.448 235 E N 1.174 121.358 120.200 -0.028 0.000 2.114 235 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 235 E C 1.714 178.314 176.600 -0.000 0.000 1.008 235 E CA 1.558 57.950 56.400 -0.013 0.000 0.810 235 E CB -0.191 29.505 29.700 -0.006 0.000 0.739 235 E HN 0.208 nan 8.360 nan 0.000 0.456 236 D N -0.532 119.873 120.400 0.009 0.000 2.264 236 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 236 D C 1.403 177.707 176.300 0.007 0.000 0.966 236 D CA 1.223 55.247 54.000 0.040 0.000 0.864 236 D CB -0.119 40.721 40.800 0.067 0.000 0.933 236 D HN 0.240 nan 8.370 nan 0.000 0.499 237 A N 0.245 123.049 122.820 -0.027 0.000 2.238 237 A HA 0.384 4.704 4.320 -0.000 0.000 0.210 237 A C 2.134 179.641 177.584 -0.129 0.000 1.179 237 A CA 0.846 52.844 52.037 -0.064 0.000 0.827 237 A CB -0.098 18.879 19.000 -0.040 0.000 0.856 237 A HN 0.142 nan 8.150 nan 0.000 0.488 238 A N 0.222 122.968 122.820 -0.123 0.000 1.892 238 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 238 A C 2.348 179.740 177.584 -0.320 0.000 1.188 238 A CA 2.097 54.040 52.037 -0.157 0.000 0.631 238 A CB -1.335 17.611 19.000 -0.091 0.000 0.822 238 A HN 0.699 nan 8.150 nan 0.000 0.447 239 G N -1.334 107.124 108.800 -0.570 0.000 2.421 239 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 239 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 239 G C 1.594 175.912 174.900 -0.969 0.000 1.171 239 G CA 1.684 45.981 45.100 -1.338 0.000 0.775 239 G HN 0.437 nan 8.290 nan 0.000 0.543 240 T N 0.750 114.927 114.554 -0.629 0.000 2.720 240 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 240 T C 2.460 177.021 174.700 -0.232 0.000 1.037 240 T CA 1.335 63.225 62.100 -0.349 0.000 1.144 240 T CB -0.174 68.582 68.868 -0.187 0.000 0.864 240 T HN 0.269 nan 8.240 nan 0.000 0.444 241 R N 0.290 120.668 120.500 -0.203 0.000 2.148 241 R HA 0.114 4.454 4.340 -0.000 0.000 0.227 241 R C 2.443 178.674 176.300 -0.114 0.000 1.103 241 R CA 0.708 56.731 56.100 -0.128 0.000 0.983 241 R CB -0.398 29.842 30.300 -0.100 0.000 0.874 241 R HN 0.354 nan 8.270 nan 0.000 0.451 242 L N 0.542 121.670 121.223 -0.157 0.000 2.068 242 L HA -0.105 4.234 4.340 -0.000 0.000 0.204 242 L C 1.962 178.799 176.870 -0.054 0.000 1.076 242 L CA 1.056 55.842 54.840 -0.091 0.000 0.753 242 L CB -0.058 41.950 42.059 -0.084 0.000 0.910 242 L HN 0.073 nan 8.230 nan 0.000 0.439 243 I N 0.754 121.272 120.570 -0.087 0.000 2.208 243 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 243 I C 2.783 178.891 176.117 -0.015 0.000 1.097 243 I CA 1.560 62.851 61.300 -0.016 0.000 1.363 243 I CB -1.741 36.250 38.000 -0.015 0.000 1.051 243 I HN 0.354 nan 8.210 nan 0.000 0.413 244 A N 0.695 123.490 122.820 -0.042 0.000 2.067 244 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 244 A C 2.407 179.980 177.584 -0.019 0.000 1.158 244 A CA 1.911 53.931 52.037 -0.029 0.000 0.661 244 A CB -0.511 18.465 19.000 -0.041 0.000 0.801 244 A HN 0.577 nan 8.150 nan 0.000 0.452 245 S N -1.341 114.347 115.700 -0.020 0.000 2.486 245 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 245 S C 1.838 176.437 174.600 -0.001 0.000 1.011 245 S CA 0.063 58.257 58.200 -0.011 0.000 0.921 245 S CB -0.043 63.148 63.200 -0.015 0.000 0.785 245 S HN 0.532 nan 8.310 nan 0.000 0.517 246 R N 0.791 121.294 120.500 0.006 0.000 2.105 246 R HA 0.346 4.686 4.340 -0.000 0.000 0.214 246 R C 0.252 176.562 176.300 0.016 0.000 1.091 246 R CA 0.392 56.502 56.100 0.016 0.000 1.007 246 R CB -0.265 30.053 30.300 0.030 0.000 0.912 246 R HN 0.383 nan 8.270 nan 0.000 0.450 247 I N 4.181 124.762 120.570 0.018 0.000 2.331 247 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 247 I C -1.287 174.836 176.117 0.011 0.000 0.998 247 I CA -2.541 58.770 61.300 0.017 0.000 1.267 247 I CB 0.888 38.904 38.000 0.026 0.000 1.386 247 I HN -0.124 nan 8.210 nan 0.000 0.476 248 P HA -0.082 nan 4.420 nan 0.000 0.217 248 P C 0.104 177.408 177.300 0.007 0.000 1.150 248 P CA 1.242 64.346 63.100 0.006 0.000 0.832 248 P CB 0.656 32.360 31.700 0.006 0.000 0.787 249 E N -0.027 120.180 120.200 0.011 0.000 2.145 249 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 249 E C -1.050 175.561 176.600 0.018 0.000 0.906 249 E CA -0.694 55.714 56.400 0.013 0.000 0.761 249 E CB 2.319 32.028 29.700 0.014 0.000 1.116 249 E HN -0.158 nan 8.360 nan 0.000 0.408 250 V N 3.624 123.549 119.914 0.017 0.000 2.888 250 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 250 V C -1.075 175.033 176.094 0.023 0.000 1.114 250 V CA -0.908 61.406 62.300 0.022 0.000 0.940 250 V CB 1.950 33.782 31.823 0.015 0.000 1.021 250 V HN 0.485 nan 8.190 nan 0.000 0.426 251 L N 4.878 126.120 121.223 0.031 0.000 2.333 251 L HA 0.639 4.979 4.340 -0.000 0.000 0.280 251 L C -0.482 176.408 176.870 0.033 0.000 1.004 251 L CA 0.003 54.862 54.840 0.033 0.000 0.820 251 L CB 1.491 43.574 42.059 0.040 0.000 1.247 251 L HN 0.477 nan 8.230 nan 0.000 0.416 252 I N 2.768 123.354 120.570 0.026 0.000 2.433 252 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 252 I C -0.137 175.995 176.117 0.027 0.000 1.001 252 I CA -0.760 60.553 61.300 0.022 0.000 1.119 252 I CB 2.055 40.059 38.000 0.007 0.000 1.289 252 I HN 0.658 nan 8.210 nan 0.000 0.438 253 A N 5.431 128.268 122.820 0.028 0.000 2.316 253 A HA 0.814 5.134 4.320 -0.000 0.000 0.324 253 A C -0.112 177.481 177.584 0.015 0.000 1.375 253 A CA -0.439 51.618 52.037 0.033 0.000 0.882 253 A CB 0.548 19.576 19.000 0.046 0.000 1.152 253 A HN 0.772 nan 8.150 nan 0.000 0.512 254 A N 1.817 124.648 122.820 0.019 0.000 2.303 254 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 254 A C 0.294 177.889 177.584 0.019 0.000 1.149 254 A CA -0.298 51.747 52.037 0.014 0.000 0.822 254 A CB 0.939 19.948 19.000 0.014 0.000 1.131 254 A HN 1.162 nan 8.150 nan 0.000 0.493 255 S N -0.036 115.664 115.700 -0.000 0.000 2.521 255 S HA 0.420 4.890 4.470 -0.000 0.000 0.295 255 S C -0.000 174.636 174.600 0.060 0.000 1.098 255 S CA -0.564 57.631 58.200 -0.010 0.000 0.999 255 S CB 0.990 64.117 63.200 -0.121 0.000 1.034 255 S HN 0.765 nan 8.310 nan 0.000 0.483 256 C N 2.902 122.258 119.300 0.094 0.000 3.038 256 C HA 0.250 4.710 4.460 -0.000 0.000 0.279 256 C C 2.456 177.532 174.990 0.143 0.000 1.276 256 C CA -0.228 58.938 59.018 0.248 0.000 1.697 256 C CB -1.390 26.393 27.740 0.071 0.000 2.032 256 C HN 0.884 nan 8.230 nan 0.000 0.636 257 S N 2.284 117.963 115.700 -0.034 0.000 2.359 257 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 257 S C 1.878 176.163 174.600 -0.526 0.000 1.038 257 S CA 1.831 59.901 58.200 -0.217 0.000 1.051 257 S CB -0.073 63.042 63.200 -0.142 0.000 0.944 257 S HN 0.664 nan 8.310 nan 0.000 0.433 258 K N 1.827 122.017 120.400 -0.350 0.000 2.099 258 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 258 K C 1.803 178.517 176.600 0.190 0.000 1.047 258 K CA 1.021 57.149 56.287 -0.266 0.000 0.963 258 K CB -0.317 32.022 32.500 -0.268 0.000 0.759 258 K HN 0.380 nan 8.250 nan 0.000 0.451 259 N N 0.406 119.313 118.700 0.345 0.000 2.453 259 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 259 N C 0.791 176.387 175.510 0.143 0.000 1.041 259 N CA 1.242 54.501 53.050 0.348 0.000 0.900 259 N CB -0.170 38.453 38.487 0.226 0.000 0.961 259 N HN 0.182 nan 8.380 nan 0.000 0.443 260 F N -0.815 119.269 119.950 0.224 0.000 2.724 260 F HA 0.404 4.931 4.527 -0.000 0.000 0.306 260 F C 1.687 177.528 175.800 0.068 0.000 1.100 260 F CA 0.160 58.252 58.000 0.152 0.000 1.255 260 F CB 0.314 39.266 39.000 -0.079 0.000 1.072 260 F HN 0.159 nan 8.300 nan 0.000 0.589 261 G N 2.152 111.009 108.800 0.095 0.000 2.198 261 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 261 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 261 G C 0.516 175.436 174.900 0.034 0.000 1.025 261 G CA 0.551 45.655 45.100 0.006 0.000 0.769 261 G HN 0.594 nan 8.290 nan 0.000 0.507 262 I N -3.441 117.095 120.570 -0.057 0.000 3.399 262 I HA 0.452 4.622 4.170 -0.000 0.000 0.345 262 I C 1.623 177.766 176.117 0.043 0.000 1.512 262 I CA -1.260 60.066 61.300 0.043 0.000 1.047 262 I CB -0.397 37.611 38.000 0.012 0.000 1.552 262 I HN 0.025 nan 8.210 nan 0.000 0.494 263 Y N 2.681 123.041 120.300 0.100 0.000 1.997 263 Y HA -0.359 4.191 4.550 -0.000 0.000 0.265 263 Y C 2.889 178.823 175.900 0.056 0.000 1.193 263 Y CA 2.673 60.821 58.100 0.079 0.000 1.106 263 Y CB -0.744 37.769 38.460 0.088 0.000 0.940 263 Y HN 0.430 nan 8.280 nan 0.000 0.494 264 R N 0.371 121.022 120.500 0.252 0.000 2.241 264 R HA -0.111 4.229 4.340 -0.000 0.000 0.224 264 R C 1.363 177.712 176.300 0.081 0.000 1.101 264 R CA 1.505 57.686 56.100 0.135 0.000 0.995 264 R CB -0.460 29.904 30.300 0.108 0.000 0.870 264 R HN 0.314 nan 8.270 nan 0.000 0.463 265 E N 1.292 121.538 120.200 0.077 0.000 2.274 265 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 265 E C -0.061 176.538 176.600 -0.002 0.000 0.996 265 E CA 0.274 56.698 56.400 0.041 0.000 0.840 265 E CB -0.007 29.718 29.700 0.041 0.000 0.772 265 E HN 0.204 nan 8.360 nan 0.000 0.491 266 R N 0.384 120.889 120.500 0.007 0.000 3.144 266 R HA -0.097 4.243 4.340 -0.000 0.000 0.255 266 R C -0.782 175.486 176.300 -0.052 0.000 0.949 266 R CA 0.485 56.578 56.100 -0.012 0.000 0.649 266 R CB -3.310 26.976 30.300 -0.024 0.000 1.229 266 R HN 0.010 nan 8.270 nan 0.000 0.440 267 T N -0.110 114.408 114.554 -0.059 0.000 2.772 267 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 267 T C 0.732 175.435 174.700 0.005 0.000 0.994 267 T CA 0.113 62.157 62.100 -0.094 0.000 0.951 267 T CB 2.155 70.904 68.868 -0.198 0.000 0.933 267 T HN 0.532 nan 8.240 nan 0.000 0.447 268 G N 0.174 109.009 108.800 0.058 0.000 2.866 268 G HA2 0.658 4.618 3.960 -0.000 0.000 0.289 268 G HA3 0.658 4.618 3.960 -0.000 0.000 0.289 268 G C -1.593 173.421 174.900 0.190 0.000 1.396 268 G CA -0.691 44.475 45.100 0.109 0.000 0.848 268 G HN 0.885 nan 8.290 nan 0.000 0.515 269 C N 0.254 119.636 119.300 0.136 0.000 2.871 269 C HA 0.676 5.136 4.460 -0.000 0.000 0.378 269 C C -1.083 173.948 174.990 0.068 0.000 1.052 269 C CA -0.739 58.352 59.018 0.122 0.000 1.250 269 C CB 0.161 27.924 27.740 0.039 0.000 1.689 269 C HN 0.818 nan 8.230 nan 0.000 0.506 270 L N 6.376 127.643 121.223 0.073 0.000 2.287 270 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 270 L C -1.083 175.808 176.870 0.036 0.000 1.022 270 L CA -0.545 54.329 54.840 0.056 0.000 0.814 270 L CB 1.168 43.268 42.059 0.070 0.000 1.217 270 L HN 0.711 nan 8.230 nan 0.000 0.420 271 L N 5.126 126.362 121.223 0.022 0.000 2.325 271 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 271 L C -0.064 176.815 176.870 0.015 0.000 1.004 271 L CA -0.435 54.410 54.840 0.009 0.000 0.823 271 L CB 1.826 43.879 42.059 -0.009 0.000 1.236 271 L HN 0.655 nan 8.230 nan 0.000 0.415 272 A N 4.926 127.755 122.820 0.016 0.000 2.322 272 A HA 0.623 4.943 4.320 -0.000 0.000 0.327 272 A C -0.685 176.906 177.584 0.011 0.000 1.394 272 A CA -0.514 51.534 52.037 0.018 0.000 0.921 272 A CB 0.229 19.243 19.000 0.023 0.000 1.153 272 A HN 0.483 nan 8.150 nan 0.000 0.523 273 L N 2.405 123.633 121.223 0.008 0.000 2.319 273 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 273 L C 0.113 176.987 176.870 0.006 0.000 1.099 273 L CA 0.285 55.127 54.840 0.004 0.000 0.828 273 L CB 0.401 42.460 42.059 0.000 0.000 1.150 273 L HN 0.712 nan 8.230 nan 0.000 0.442 274 C N 1.152 120.454 119.300 0.004 0.000 2.595 274 C HA 0.696 5.156 4.460 -0.000 0.000 0.338 274 C C 1.648 176.640 174.990 0.003 0.000 1.219 274 C CA -0.407 58.614 59.018 0.005 0.000 1.811 274 C CB 1.441 29.184 27.740 0.005 0.000 2.313 274 C HN 0.966 nan 8.230 nan 0.000 0.499 275 A N 0.501 123.323 122.820 0.003 0.000 1.929 275 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 275 A C 0.369 177.953 177.584 0.001 0.000 1.176 275 A CA 1.807 53.845 52.037 0.002 0.000 0.628 275 A CB -0.414 18.587 19.000 0.003 0.000 0.816 275 A HN 1.004 nan 8.150 nan 0.000 0.444 276 D N -4.820 115.580 120.400 0.001 0.000 2.583 276 D HA 0.594 5.234 4.640 -0.000 0.000 0.248 276 D C 0.448 176.748 176.300 0.000 0.000 1.209 276 D CA -0.093 53.907 54.000 0.000 0.000 0.848 276 D CB 1.066 41.866 40.800 -0.000 0.000 1.431 276 D HN 0.026 nan 8.370 nan 0.000 0.436 277 A N 0.516 123.336 122.820 0.000 0.000 1.940 277 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 277 A C 2.155 179.739 177.584 -0.000 0.000 1.176 277 A CA 2.313 54.350 52.037 0.000 0.000 0.631 277 A CB -1.341 17.659 19.000 0.000 0.000 0.814 277 A HN 0.743 nan 8.150 nan 0.000 0.446 278 A N -0.904 121.916 122.820 -0.001 0.000 1.902 278 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 278 A C 2.269 179.850 177.584 -0.004 0.000 1.181 278 A CA 2.284 54.319 52.037 -0.003 0.000 0.623 278 A CB -1.219 17.779 19.000 -0.004 0.000 0.818 278 A HN 0.451 nan 8.150 nan 0.000 0.443 279 T N -0.978 113.575 114.554 -0.002 0.000 2.951 279 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 279 T C 1.985 176.686 174.700 0.001 0.000 1.073 279 T CA 1.029 63.128 62.100 -0.002 0.000 1.134 279 T CB -0.167 68.701 68.868 0.000 0.000 0.884 279 T HN 0.464 nan 8.240 nan 0.000 0.479 280 R N 1.053 121.554 120.500 0.002 0.000 2.090 280 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 280 R C 1.934 178.237 176.300 0.006 0.000 1.110 280 R CA 1.046 57.149 56.100 0.005 0.000 0.973 280 R CB 0.017 30.320 30.300 0.004 0.000 0.869 280 R HN 0.326 nan 8.270 nan 0.000 0.440 281 E N 0.647 120.849 120.200 0.002 0.000 2.152 281 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 281 E C 2.002 178.600 176.600 -0.002 0.000 0.983 281 E CA 0.563 56.964 56.400 0.002 0.000 0.818 281 E CB -0.199 29.501 29.700 -0.001 0.000 0.758 281 E HN 0.192 nan 8.360 nan 0.000 0.467 282 L N 0.902 122.121 121.223 -0.006 0.000 2.093 282 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 282 L C 2.247 179.113 176.870 -0.007 0.000 1.085 282 L CA 1.624 56.456 54.840 -0.014 0.000 0.755 282 L CB -0.808 41.242 42.059 -0.015 0.000 0.904 282 L HN 0.052 nan 8.230 nan 0.000 0.435 283 A N -1.557 121.265 122.820 0.004 0.000 1.898 283 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 283 A C 2.232 179.830 177.584 0.023 0.000 1.183 283 A CA 1.336 53.381 52.037 0.014 0.000 0.622 283 A CB -0.500 18.510 19.000 0.016 0.000 0.824 283 A HN 0.422 nan 8.150 nan 0.000 0.444 284 Q N 0.125 119.937 119.800 0.021 0.000 2.124 284 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 284 Q C 1.892 177.913 176.000 0.034 0.000 0.977 284 Q CA 2.141 57.961 55.803 0.028 0.000 0.850 284 Q CB -0.911 27.842 28.738 0.024 0.000 0.901 284 Q HN 0.500 nan 8.270 nan 0.000 0.429 285 G N -0.233 108.580 108.800 0.022 0.000 2.421 285 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 285 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 285 G C 1.458 176.388 174.900 0.051 0.000 1.171 285 G CA 0.863 45.976 45.100 0.022 0.000 0.775 285 G HN 0.518 nan 8.290 nan 0.000 0.543 286 A N 0.225 123.066 122.820 0.035 0.000 1.969 286 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 286 A C 2.434 180.109 177.584 0.152 0.000 1.169 286 A CA 1.589 53.672 52.037 0.077 0.000 0.635 286 A CB -0.279 18.737 19.000 0.027 0.000 0.810 286 A HN 0.400 nan 8.150 nan 0.000 0.445 287 M N -0.723 118.932 119.600 0.091 0.000 2.098 287 M HA -0.065 4.414 4.480 -0.000 0.000 0.262 287 M C 2.577 178.910 176.300 0.056 0.000 1.072 287 M CA 1.377 56.719 55.300 0.071 0.000 1.133 287 M CB -0.365 32.267 32.600 0.055 0.000 1.344 287 M HN 0.432 nan 8.290 nan 0.000 0.414 288 A N 0.127 122.983 122.820 0.059 0.000 1.940 288 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 288 A C 2.017 179.605 177.584 0.006 0.000 1.176 288 A CA 1.558 53.609 52.037 0.024 0.000 0.631 288 A CB -1.082 17.936 19.000 0.031 0.000 0.814 288 A HN 0.556 nan 8.150 nan 0.000 0.446 289 F N 0.046 119.948 119.950 -0.080 0.000 2.134 289 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 289 F C 1.763 177.494 175.800 -0.115 0.000 1.097 289 F CA 1.590 59.535 58.000 -0.092 0.000 1.264 289 F CB -0.306 38.655 39.000 -0.065 0.000 1.001 289 F HN 0.154 nan 8.300 nan 0.000 0.479 290 L N 0.955 122.104 121.223 -0.122 0.000 2.083 290 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 290 L C 2.131 178.781 176.870 -0.367 0.000 1.083 290 L CA 1.601 56.294 54.840 -0.245 0.000 0.752 290 L CB -1.479 40.550 42.059 -0.050 0.000 0.899 290 L HN 0.147 nan 8.230 nan 0.000 0.433 291 N N -0.139 118.373 118.700 -0.313 0.000 2.084 291 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 291 N C 1.832 177.006 175.510 -0.559 0.000 1.030 291 N CA 1.421 54.189 53.050 -0.471 0.000 0.849 291 N CB -0.152 38.213 38.487 -0.202 0.000 1.012 291 N HN 0.414 nan 8.380 nan 0.000 0.423 292 R N 0.044 120.289 120.500 -0.425 0.000 2.152 292 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 292 R C 0.911 176.966 176.300 -0.408 0.000 1.117 292 R CA 0.958 56.813 56.100 -0.407 0.000 0.981 292 R CB -0.326 29.762 30.300 -0.353 0.000 0.870 292 R HN 0.183 nan 8.270 nan 0.000 0.451 293 Q N 0.478 119.965 119.800 -0.522 0.000 2.444 293 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 293 Q C 0.791 176.591 176.000 -0.334 0.000 0.948 293 Q CA 0.958 56.487 55.803 -0.457 0.000 0.946 293 Q CB 0.904 29.252 28.738 -0.649 0.000 1.027 293 Q HN 0.413 nan 8.270 nan 0.000 0.513 294 T N -0.973 113.336 114.554 -0.409 0.000 3.085 294 T HA 0.042 4.392 4.350 -0.000 0.000 0.241 294 T C 0.392 174.973 174.700 -0.198 0.000 0.988 294 T CA 0.551 62.444 62.100 -0.344 0.000 1.117 294 T CB 0.206 68.775 68.868 -0.498 0.000 0.978 294 T HN 0.375 nan 8.240 nan 0.000 0.454 295 Y N -0.771 119.494 120.300 -0.057 0.000 2.954 295 Y HA 0.691 5.241 4.550 -0.000 0.000 0.267 295 Y C 0.688 176.579 175.900 -0.015 0.000 1.093 295 Y CA -0.753 57.337 58.100 -0.016 0.000 1.257 295 Y CB -0.402 38.068 38.460 0.017 0.000 1.317 295 Y HN 0.026 nan 8.280 nan 0.000 0.587 296 S N 0.056 115.723 115.700 -0.054 0.000 4.157 296 S HA -0.271 4.199 4.470 -0.000 0.000 0.578 296 S C -0.185 174.321 174.600 -0.157 0.000 1.867 296 S CA 1.622 59.713 58.200 -0.182 0.000 4.249 296 S CB -1.438 61.739 63.200 -0.037 0.000 0.208 296 S HN 0.407 nan 8.310 nan 0.000 0.457 297 F N 5.115 125.182 119.950 0.195 0.000 2.377 297 F HA 0.558 5.085 4.527 -0.000 0.000 0.328 297 F C -1.672 174.288 175.800 0.268 0.000 1.094 297 F CA -1.692 56.434 58.000 0.211 0.000 1.093 297 F CB 0.297 39.406 39.000 0.181 0.000 1.214 297 F HN 0.191 nan 8.300 nan 0.000 0.518 298 P HA 0.272 nan 4.420 nan 0.000 0.279 298 P C -2.726 174.625 177.300 0.085 0.000 1.252 298 P CA -1.862 61.341 63.100 0.172 0.000 0.811 298 P CB 0.344 32.158 31.700 0.191 0.000 1.035 299 P HA 0.048 nan 4.420 nan 0.000 0.263 299 P C 0.259 177.557 177.300 -0.003 0.000 1.195 299 P CA 0.187 63.275 63.100 -0.020 0.000 0.762 299 P CB -0.009 31.639 31.700 -0.087 0.000 0.799 300 F N 3.597 123.499 119.950 -0.080 0.000 2.179 300 F HA -0.062 4.465 4.527 -0.000 0.000 0.292 300 F C 2.376 178.093 175.800 -0.137 0.000 1.089 300 F CA 1.266 59.199 58.000 -0.112 0.000 1.295 300 F CB -0.570 38.387 39.000 -0.072 0.000 1.041 300 F HN 0.396 nan 8.300 nan 0.000 0.487 301 H N -0.064 119.012 119.070 0.011 0.000 2.255 301 H HA -0.179 4.377 4.556 -0.000 0.000 0.290 301 H C 2.454 177.605 175.328 -0.296 0.000 1.087 301 H CA 2.511 58.499 56.048 -0.100 0.000 1.213 301 H CB -1.003 28.759 29.762 -0.001 0.000 1.349 301 H HN 0.361 nan 8.280 nan 0.000 0.487 302 G N -0.650 108.006 108.800 -0.240 0.000 2.432 302 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 302 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 302 G C 1.851 176.430 174.900 -0.535 0.000 1.135 302 G CA 0.937 45.840 45.100 -0.329 0.000 0.767 302 G HN 0.652 nan 8.290 nan 0.000 0.550 303 A N 0.767 123.162 122.820 -0.709 0.000 1.898 303 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 303 A C 2.212 179.267 177.584 -0.882 0.000 1.181 303 A CA 2.239 53.591 52.037 -1.143 0.000 0.620 303 A CB -0.356 17.787 19.000 -1.427 0.000 0.819 303 A HN 0.330 nan 8.150 nan 0.000 0.442 304 K N 0.332 120.175 120.400 -0.927 0.000 2.097 304 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 304 K C 1.580 177.879 176.600 -0.502 0.000 1.049 304 K CA 1.442 57.264 56.287 -0.776 0.000 0.933 304 K CB -0.569 31.284 32.500 -1.080 0.000 0.717 304 K HN 0.516 nan 8.250 nan 0.000 0.442 305 I N -0.194 120.053 120.570 -0.537 0.000 2.208 305 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 305 I C 1.978 177.862 176.117 -0.387 0.000 1.097 305 I CA 1.060 62.113 61.300 -0.413 0.000 1.363 305 I CB -0.224 37.535 38.000 -0.403 0.000 1.051 305 I HN -0.041 nan 8.210 nan 0.000 0.413 306 V N 0.857 120.478 119.914 -0.489 0.000 2.295 306 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 306 V C 2.617 178.515 176.094 -0.327 0.000 1.049 306 V CA 2.256 64.190 62.300 -0.611 0.000 1.024 306 V CB -0.779 30.649 31.823 -0.658 0.000 0.648 306 V HN 0.598 nan 8.190 nan 0.000 0.447 307 S N -0.767 114.847 115.700 -0.144 0.000 2.402 307 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 307 S C 1.894 176.429 174.600 -0.108 0.000 1.021 307 S CA 1.797 59.955 58.200 -0.070 0.000 0.974 307 S CB -0.700 62.502 63.200 0.004 0.000 0.800 307 S HN 0.575 nan 8.310 nan 0.000 0.484 308 T N 2.331 116.796 114.554 -0.148 0.000 2.737 308 T HA 0.016 4.366 4.350 -0.000 0.000 0.265 308 T C 1.923 176.571 174.700 -0.088 0.000 1.038 308 T CA 1.373 63.407 62.100 -0.109 0.000 1.144 308 T CB -0.567 68.226 68.868 -0.124 0.000 0.866 308 T HN 0.279 nan 8.240 nan 0.000 0.434 309 V N 1.405 121.244 119.914 -0.125 0.000 2.343 309 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 309 V C 2.389 178.458 176.094 -0.041 0.000 1.051 309 V CA 1.320 63.571 62.300 -0.082 0.000 1.036 309 V CB -0.551 31.185 31.823 -0.146 0.000 0.654 309 V HN 0.312 nan 8.190 nan 0.000 0.451 310 L N 0.525 121.700 121.223 -0.080 0.000 2.179 310 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 310 L C 2.678 179.548 176.870 -0.001 0.000 1.096 310 L CA 2.423 57.249 54.840 -0.024 0.000 0.779 310 L CB -1.291 40.734 42.059 -0.057 0.000 0.922 310 L HN 0.636 nan 8.230 nan 0.000 0.443 311 T N -5.775 108.768 114.554 -0.020 0.000 3.035 311 T HA -0.004 4.346 4.350 -0.000 0.000 0.259 311 T C 0.998 175.700 174.700 0.004 0.000 1.078 311 T CA 0.325 62.421 62.100 -0.008 0.000 1.132 311 T CB -0.546 68.312 68.868 -0.016 0.000 0.900 311 T HN 0.137 nan 8.240 nan 0.000 0.480 312 T N 4.096 118.653 114.554 0.004 0.000 2.738 312 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 312 T C -1.771 172.948 174.700 0.031 0.000 0.914 312 T CA -1.081 61.027 62.100 0.014 0.000 1.052 312 T CB 1.262 70.136 68.868 0.009 0.000 0.897 312 T HN 0.104 nan 8.240 nan 0.000 0.522 313 P HA -0.230 nan 4.420 nan 0.000 0.218 313 P C 1.353 178.681 177.300 0.046 0.000 1.165 313 P CA 1.348 64.470 63.100 0.037 0.000 0.922 313 P CB 0.237 31.953 31.700 0.026 0.000 0.794 314 E N -0.925 119.299 120.200 0.040 0.000 2.033 314 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 314 E C 1.968 178.606 176.600 0.063 0.000 1.011 314 E CA 1.223 57.649 56.400 0.044 0.000 0.815 314 E CB -1.332 28.390 29.700 0.036 0.000 0.755 314 E HN 0.081 nan 8.360 nan 0.000 0.451 315 L N 0.641 121.904 121.223 0.067 0.000 2.017 315 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 315 L C 2.420 179.380 176.870 0.151 0.000 1.073 315 L CA 1.682 56.578 54.840 0.093 0.000 0.745 315 L CB -0.854 41.243 42.059 0.064 0.000 0.894 315 L HN 0.078 nan 8.230 nan 0.000 0.432 316 R N -0.596 119.990 120.500 0.142 0.000 2.096 316 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 316 R C 2.191 178.626 176.300 0.226 0.000 1.139 316 R CA 1.736 57.969 56.100 0.222 0.000 0.952 316 R CB -0.292 30.101 30.300 0.155 0.000 0.854 316 R HN 0.382 nan 8.270 nan 0.000 0.436 317 A N 0.569 123.463 122.820 0.124 0.000 1.883 317 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 317 A C 1.827 179.445 177.584 0.056 0.000 1.186 317 A CA 2.091 54.169 52.037 0.068 0.000 0.624 317 A CB -0.734 18.292 19.000 0.042 0.000 0.822 317 A HN 0.523 nan 8.150 nan 0.000 0.444 318 D N -2.201 118.251 120.400 0.087 0.000 2.178 318 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 318 D C 1.549 177.908 176.300 0.099 0.000 0.974 318 D CA 1.255 55.299 54.000 0.074 0.000 0.841 318 D CB -0.199 40.653 40.800 0.085 0.000 0.953 318 D HN 0.645 nan 8.370 nan 0.000 0.478 319 W N 0.714 121.999 121.300 -0.024 0.000 2.408 319 W HA -0.071 4.589 4.660 -0.000 0.000 0.311 319 W C 2.019 178.469 176.519 -0.116 0.000 1.190 319 W CA 1.294 58.608 57.345 -0.053 0.000 1.321 319 W CB -0.489 28.961 29.460 -0.017 0.000 1.143 319 W HN -0.093 nan 8.180 nan 0.000 0.501 320 M N 0.703 120.100 119.600 -0.338 0.000 2.108 320 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 320 M C 2.338 178.376 176.300 -0.436 0.000 1.066 320 M CA 2.197 57.135 55.300 -0.603 0.000 1.107 320 M CB -1.161 31.261 32.600 -0.296 0.000 1.356 320 M HN 0.172 nan 8.290 nan 0.000 0.406 321 A N 0.065 122.742 122.820 -0.239 0.000 1.908 321 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 321 A C 2.000 179.459 177.584 -0.208 0.000 1.181 321 A CA 2.149 54.078 52.037 -0.180 0.000 0.627 321 A CB -0.806 18.138 19.000 -0.093 0.000 0.818 321 A HN 0.591 nan 8.150 nan 0.000 0.445 322 E N -0.498 119.574 120.200 -0.213 0.000 2.072 322 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 322 E C 1.980 178.384 176.600 -0.326 0.000 0.982 322 E CA 0.704 56.986 56.400 -0.197 0.000 0.803 322 E CB -0.180 29.460 29.700 -0.100 0.000 0.755 322 E HN 0.586 nan 8.360 nan 0.000 0.453 323 L N 0.882 121.789 121.223 -0.527 0.000 2.046 323 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 323 L C 2.498 179.039 176.870 -0.548 0.000 1.077 323 L CA 1.637 56.073 54.840 -0.674 0.000 0.747 323 L CB -0.189 41.269 42.059 -1.003 0.000 0.896 323 L HN 0.213 nan 8.230 nan 0.000 0.432 324 E N 0.040 119.978 120.200 -0.437 0.000 2.110 324 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 324 E C 1.971 178.428 176.600 -0.238 0.000 0.988 324 E CA 1.431 57.642 56.400 -0.314 0.000 0.804 324 E CB -0.048 29.503 29.700 -0.249 0.000 0.745 324 E HN 0.464 nan 8.360 nan 0.000 0.458 325 A N -0.091 122.600 122.820 -0.214 0.000 1.898 325 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 325 A C 2.467 179.961 177.584 -0.149 0.000 1.181 325 A CA 1.519 53.469 52.037 -0.145 0.000 0.620 325 A CB -0.719 18.215 19.000 -0.109 0.000 0.819 325 A HN 0.193 nan 8.150 nan 0.000 0.442 326 V N 0.054 119.825 119.914 -0.239 0.000 2.261 326 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 326 V C 2.650 178.613 176.094 -0.218 0.000 1.047 326 V CA 2.324 64.450 62.300 -0.289 0.000 1.015 326 V CB -0.802 30.687 31.823 -0.557 0.000 0.642 326 V HN 0.644 nan 8.190 nan 0.000 0.446 327 R N 0.069 120.391 120.500 -0.296 0.000 2.082 327 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 327 R C 2.553 178.793 176.300 -0.099 0.000 1.136 327 R CA 2.180 58.156 56.100 -0.206 0.000 0.935 327 R CB -0.491 29.648 30.300 -0.269 0.000 0.842 327 R HN 0.505 nan 8.270 nan 0.000 0.430 328 S N -0.401 115.235 115.700 -0.106 0.000 2.383 328 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 328 S C 1.835 176.417 174.600 -0.030 0.000 1.030 328 S CA 1.291 59.453 58.200 -0.062 0.000 1.002 328 S CB -0.476 62.682 63.200 -0.069 0.000 0.829 328 S HN 0.690 nan 8.310 nan 0.000 0.467 329 G N 1.362 110.149 108.800 -0.022 0.000 2.421 329 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 329 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 329 G C 1.383 176.307 174.900 0.040 0.000 1.171 329 G CA 0.764 45.874 45.100 0.017 0.000 0.775 329 G HN 0.397 nan 8.290 nan 0.000 0.543 330 M N -0.421 119.213 119.600 0.057 0.000 2.117 330 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 330 M C 2.488 178.813 176.300 0.041 0.000 1.065 330 M CA 0.907 56.251 55.300 0.073 0.000 1.114 330 M CB -0.371 32.291 32.600 0.102 0.000 1.361 330 M HN 0.261 nan 8.290 nan 0.000 0.408 331 L N 0.634 121.872 121.223 0.024 0.000 2.042 331 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 331 L C 2.412 179.287 176.870 0.009 0.000 1.076 331 L CA 1.922 56.772 54.840 0.016 0.000 0.749 331 L CB -0.518 41.543 42.059 0.003 0.000 0.893 331 L HN 0.160 nan 8.230 nan 0.000 0.432 332 R N -1.413 119.090 120.500 0.005 0.000 2.096 332 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 332 R C 2.074 178.374 176.300 -0.000 0.000 1.127 332 R CA 1.184 57.284 56.100 -0.000 0.000 0.968 332 R CB -0.446 29.853 30.300 -0.002 0.000 0.861 332 R HN 0.254 nan 8.270 nan 0.000 0.440 333 L N 0.699 121.928 121.223 0.009 0.000 2.093 333 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 333 L C 2.275 179.142 176.870 -0.004 0.000 1.085 333 L CA 1.641 56.484 54.840 0.005 0.000 0.755 333 L CB -0.507 41.563 42.059 0.019 0.000 0.904 333 L HN 0.058 nan 8.230 nan 0.000 0.435 334 R N -0.516 119.986 120.500 0.004 0.000 2.081 334 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 334 R C 2.126 178.410 176.300 -0.028 0.000 1.131 334 R CA 1.498 57.595 56.100 -0.006 0.000 0.960 334 R CB -0.274 30.036 30.300 0.016 0.000 0.856 334 R HN 0.490 nan 8.270 nan 0.000 0.436 335 E N 0.503 120.691 120.200 -0.019 0.000 2.077 335 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 335 E C 2.151 178.731 176.600 -0.034 0.000 0.989 335 E CA 1.122 57.507 56.400 -0.026 0.000 0.800 335 E CB -0.011 29.679 29.700 -0.017 0.000 0.746 335 E HN 0.400 nan 8.360 nan 0.000 0.452 336 Q N 0.361 120.143 119.800 -0.030 0.000 2.020 336 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 336 Q C 2.338 178.307 176.000 -0.052 0.000 0.982 336 Q CA 1.032 56.814 55.803 -0.035 0.000 0.838 336 Q CB -0.180 28.542 28.738 -0.027 0.000 0.899 336 Q HN 0.172 nan 8.270 nan 0.000 0.423 337 L N 0.831 122.018 121.223 -0.059 0.000 2.012 337 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 337 L C 2.169 178.971 176.870 -0.114 0.000 1.073 337 L CA 2.300 57.088 54.840 -0.087 0.000 0.748 337 L CB -1.007 41.003 42.059 -0.081 0.000 0.891 337 L HN 0.161 nan 8.230 nan 0.000 0.431 338 A N -0.696 122.061 122.820 -0.105 0.000 1.902 338 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 338 A C 2.338 179.877 177.584 -0.076 0.000 1.181 338 A CA 1.646 53.619 52.037 -0.108 0.000 0.623 338 A CB -1.565 17.375 19.000 -0.100 0.000 0.818 338 A HN 0.554 nan 8.150 nan 0.000 0.443 339 G N -0.467 108.296 108.800 -0.061 0.000 2.433 339 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 339 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 339 G C 1.465 176.333 174.900 -0.053 0.000 1.186 339 G CA 1.313 46.386 45.100 -0.045 0.000 0.779 339 G HN 0.572 nan 8.290 nan 0.000 0.543 340 E N 0.342 120.501 120.200 -0.068 0.000 2.085 340 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 340 E C 2.496 179.031 176.600 -0.108 0.000 0.994 340 E CA 0.752 57.105 56.400 -0.078 0.000 0.801 340 E CB -0.447 29.203 29.700 -0.084 0.000 0.743 340 E HN 0.426 nan 8.360 nan 0.000 0.453 341 L N 0.159 121.290 121.223 -0.153 0.000 2.131 341 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 341 L C 2.831 179.638 176.870 -0.106 0.000 1.092 341 L CA 1.440 56.138 54.840 -0.238 0.000 0.759 341 L CB -0.394 41.440 42.059 -0.374 0.000 0.903 341 L HN 0.189 nan 8.230 nan 0.000 0.435 342 R N 0.238 120.714 120.500 -0.039 0.000 2.062 342 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 342 R C 1.821 178.122 176.300 0.001 0.000 1.136 342 R CA 1.972 58.080 56.100 0.013 0.000 0.948 342 R CB -0.188 30.115 30.300 0.004 0.000 0.845 342 R HN 0.263 nan 8.270 nan 0.000 0.430 343 D N 0.820 121.208 120.400 -0.020 0.000 2.123 343 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 343 D C 1.976 178.266 176.300 -0.017 0.000 0.992 343 D CA 1.188 55.178 54.000 -0.017 0.000 0.833 343 D CB -0.169 40.617 40.800 -0.024 0.000 0.954 343 D HN 0.277 nan 8.370 nan 0.000 0.455 344 L N 0.504 121.705 121.223 -0.037 0.000 2.240 344 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 344 L C 2.294 179.156 176.870 -0.015 0.000 1.106 344 L CA 0.948 55.764 54.840 -0.039 0.000 0.793 344 L CB -0.100 41.911 42.059 -0.079 0.000 0.927 344 L HN 0.065 nan 8.230 nan 0.000 0.446 345 S N -1.381 114.323 115.700 0.007 0.000 2.470 345 S HA 0.113 4.583 4.470 -0.000 0.000 0.222 345 S C 1.618 176.258 174.600 0.067 0.000 1.024 345 S CA 0.427 58.670 58.200 0.072 0.000 0.931 345 S CB 0.363 63.678 63.200 0.191 0.000 0.791 345 S HN 0.426 nan 8.310 nan 0.000 0.513 346 G N 1.158 109.985 108.800 0.045 0.000 2.160 346 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 346 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 346 G C 0.108 175.033 174.900 0.042 0.000 1.008 346 G CA 0.563 45.684 45.100 0.035 0.000 0.724 346 G HN 1.692 nan 8.290 nan 0.000 0.514 347 S N -2.021 113.716 115.700 0.061 0.000 2.625 347 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 347 S C -0.550 174.092 174.600 0.070 0.000 1.161 347 S CA -0.221 58.013 58.200 0.056 0.000 0.820 347 S CB 1.931 65.165 63.200 0.057 0.000 1.137 347 S HN -0.045 nan 8.310 nan 0.000 0.470 348 D N 0.093 120.519 120.400 0.044 0.000 2.525 348 D HA 0.213 4.853 4.640 -0.000 0.000 0.229 348 D C 1.291 177.608 176.300 0.028 0.000 1.202 348 D CA -0.127 53.897 54.000 0.040 0.000 0.828 348 D CB 0.235 41.045 40.800 0.017 0.000 1.008 348 D HN 0.496 nan 8.370 nan 0.000 0.493 349 R N 0.012 120.520 120.500 0.013 0.000 2.105 349 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 349 R C 1.022 177.198 176.300 -0.206 0.000 1.135 349 R CA 1.349 57.370 56.100 -0.132 0.000 0.967 349 R CB -0.046 30.099 30.300 -0.259 0.000 0.861 349 R HN 0.045 nan 8.270 nan 0.000 0.442 350 F N -0.771 119.161 119.950 -0.029 0.000 2.692 350 F HA 0.275 4.801 4.527 -0.000 0.000 0.303 350 F C 1.893 177.395 175.800 -0.495 0.000 1.114 350 F CA 0.196 58.021 58.000 -0.292 0.000 1.361 350 F CB 0.278 39.103 39.000 -0.293 0.000 1.063 350 F HN 0.105 nan 8.300 nan 0.000 0.550 351 G N 0.812 109.559 108.800 -0.088 0.000 2.501 351 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 351 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 351 G C 1.573 176.391 174.900 -0.137 0.000 1.114 351 G CA 0.933 45.978 45.100 -0.092 0.000 0.757 351 G HN 0.529 nan 8.290 nan 0.000 0.559 352 F N 0.736 120.629 119.950 -0.094 0.000 2.250 352 F HA -0.028 4.499 4.527 -0.000 0.000 0.301 352 F C 2.175 177.761 175.800 -0.355 0.000 1.077 352 F CA 0.650 58.518 58.000 -0.220 0.000 1.348 352 F CB -0.876 37.963 39.000 -0.269 0.000 1.040 352 F HN -0.011 nan 8.300 nan 0.000 0.509 353 V N 1.194 120.639 119.914 -0.781 0.000 2.469 353 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 353 V C 2.791 178.795 176.094 -0.149 0.000 1.064 353 V CA 1.774 63.814 62.300 -0.434 0.000 1.066 353 V CB -1.419 30.159 31.823 -0.409 0.000 0.667 353 V HN 0.592 nan 8.190 nan 0.000 0.461 354 A N -0.840 121.902 122.820 -0.129 0.000 2.123 354 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 354 A C 2.092 179.688 177.584 0.019 0.000 1.152 354 A CA 0.871 52.885 52.037 -0.038 0.000 0.728 354 A CB -0.184 18.791 19.000 -0.042 0.000 0.814 354 A HN 0.612 nan 8.150 nan 0.000 0.464 355 E N -0.853 119.369 120.200 0.037 0.000 2.276 355 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 355 E C -0.064 176.672 176.600 0.226 0.000 0.983 355 E CA -0.225 56.242 56.400 0.111 0.000 0.861 355 E CB -0.063 29.706 29.700 0.114 0.000 0.817 355 E HN 0.754 nan 8.360 nan 0.000 0.485 356 H N 0.839 119.998 119.070 0.149 0.000 2.852 356 H HA 0.132 4.688 4.556 -0.000 0.000 0.362 356 H C 0.200 175.597 175.328 0.115 0.000 1.122 356 H CA -0.231 55.916 56.048 0.165 0.000 1.419 356 H CB 0.588 30.481 29.762 0.219 0.000 1.401 356 H HN -0.173 nan 8.280 nan 0.000 0.609 357 R N 0.827 121.453 120.500 0.210 0.000 2.807 357 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 357 R C -0.080 176.264 176.300 0.073 0.000 0.979 357 R CA -0.267 55.911 56.100 0.131 0.000 0.928 357 R CB 2.007 32.382 30.300 0.125 0.000 1.191 357 R HN 1.038 nan 8.270 nan 0.000 0.471 358 G N 0.665 109.479 108.800 0.022 0.000 2.525 358 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.685 358 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.685 358 G C 0.256 175.043 174.900 -0.190 0.000 1.290 358 G CA -0.116 44.901 45.100 -0.137 0.000 0.915 358 G HN 0.614 nan 8.290 nan 0.000 0.548 359 M N -1.318 117.988 119.600 -0.491 0.000 2.494 359 M HA 0.631 5.111 4.480 -0.000 0.000 0.232 359 M C -0.346 175.638 176.300 -0.526 0.000 1.137 359 M CA 0.419 55.431 55.300 -0.479 0.000 1.012 359 M CB 0.036 32.288 32.600 -0.580 0.000 1.567 359 M HN 0.227 nan 8.290 nan 0.000 0.486 360 F N -0.021 119.868 119.950 -0.103 0.000 2.579 360 F HA 0.765 5.292 4.527 -0.000 0.000 0.324 360 F C -0.104 175.710 175.800 0.024 0.000 1.058 360 F CA -1.437 56.535 58.000 -0.047 0.000 0.944 360 F CB 2.113 41.056 39.000 -0.095 0.000 1.245 360 F HN -0.110 nan 8.300 nan 0.000 0.477 361 S N 0.857 116.744 115.700 0.312 0.000 2.543 361 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 361 S C -1.075 173.674 174.600 0.249 0.000 1.148 361 S CA -0.794 57.607 58.200 0.335 0.000 0.914 361 S CB 1.952 65.431 63.200 0.466 0.000 1.096 361 S HN 0.507 nan 8.310 nan 0.000 0.471 362 R N 2.844 123.464 120.500 0.199 0.000 2.229 362 R HA 0.390 4.730 4.340 -0.000 0.000 0.328 362 R C 0.742 177.240 176.300 0.330 0.000 1.009 362 R CA -0.355 55.800 56.100 0.092 0.000 0.864 362 R CB 0.648 30.765 30.300 -0.304 0.000 1.085 362 R HN 0.619 nan 8.270 nan 0.000 0.453 363 L N 1.685 123.090 121.223 0.303 0.000 2.217 363 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 363 L C 1.251 178.307 176.870 0.311 0.000 1.107 363 L CA 1.139 56.221 54.840 0.404 0.000 0.783 363 L CB -0.047 42.196 42.059 0.305 0.000 0.919 363 L HN 1.053 nan 8.230 nan 0.000 0.442 364 G N 0.049 108.986 108.800 0.229 0.000 2.142 364 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.225 364 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.225 364 G C 0.123 175.103 174.900 0.133 0.000 1.015 364 G CA -0.048 45.161 45.100 0.181 0.000 0.716 364 G HN 0.500 nan 8.290 nan 0.000 0.508 365 A N 0.391 123.291 122.820 0.133 0.000 2.301 365 A HA 0.891 5.211 4.320 -0.000 0.000 0.312 365 A C 0.876 178.506 177.584 0.076 0.000 1.182 365 A CA 0.700 52.800 52.037 0.105 0.000 0.826 365 A CB 0.648 19.712 19.000 0.107 0.000 1.134 365 A HN 1.805 nan 8.150 nan 0.000 0.501 366 T N 0.489 115.080 114.554 0.061 0.000 2.813 366 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 366 T C -1.767 172.956 174.700 0.038 0.000 1.036 366 T CA -0.906 61.222 62.100 0.046 0.000 1.044 366 T CB 0.338 69.229 68.868 0.038 0.000 0.993 366 T HN 0.305 nan 8.240 nan 0.000 0.535 367 P HA -0.097 nan 4.420 nan 0.000 0.216 367 P C 1.442 178.752 177.300 0.018 0.000 1.153 367 P CA 1.275 64.387 63.100 0.019 0.000 0.858 367 P CB 0.038 31.746 31.700 0.014 0.000 0.789 368 E N -0.526 119.687 120.200 0.021 0.000 2.058 368 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 368 E C 2.174 178.792 176.600 0.029 0.000 0.997 368 E CA 1.130 57.544 56.400 0.022 0.000 0.801 368 E CB -0.411 29.303 29.700 0.024 0.000 0.746 368 E HN 0.413 nan 8.360 nan 0.000 0.450 369 Q N 0.201 120.024 119.800 0.039 0.000 2.124 369 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 369 Q C 2.357 178.383 176.000 0.043 0.000 0.977 369 Q CA 1.238 57.070 55.803 0.050 0.000 0.850 369 Q CB 0.028 28.802 28.738 0.060 0.000 0.901 369 Q HN 0.149 nan 8.270 nan 0.000 0.429 370 V N 1.229 121.162 119.914 0.032 0.000 2.343 370 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 370 V C 2.204 178.294 176.094 -0.007 0.000 1.051 370 V CA 1.919 64.229 62.300 0.017 0.000 1.036 370 V CB -0.452 31.379 31.823 0.013 0.000 0.654 370 V HN 0.301 nan 8.190 nan 0.000 0.451 371 K N -0.272 120.124 120.400 -0.007 0.000 2.155 371 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 371 K C 2.430 179.027 176.600 -0.006 0.000 1.052 371 K CA 0.892 57.163 56.287 -0.027 0.000 0.948 371 K CB -0.058 32.432 32.500 -0.017 0.000 0.728 371 K HN 0.259 nan 8.250 nan 0.000 0.448 372 R N 0.511 121.029 120.500 0.030 0.000 2.092 372 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 372 R C 2.254 178.630 176.300 0.127 0.000 1.119 372 R CA 1.299 57.438 56.100 0.066 0.000 0.970 372 R CB -0.251 30.099 30.300 0.083 0.000 0.864 372 R HN 0.276 nan 8.270 nan 0.000 0.440 373 I N 0.755 121.398 120.570 0.122 0.000 2.179 373 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 373 I C 2.640 178.857 176.117 0.168 0.000 1.088 373 I CA 1.359 62.768 61.300 0.182 0.000 1.357 373 I CB -0.315 37.722 38.000 0.061 0.000 1.051 373 I HN 0.178 nan 8.210 nan 0.000 0.409 374 K N 1.428 121.834 120.400 0.009 0.000 1.973 374 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 374 K C 1.994 178.568 176.600 -0.043 0.000 1.047 374 K CA 1.805 58.018 56.287 -0.123 0.000 0.937 374 K CB -0.105 32.158 32.500 -0.394 0.000 0.721 374 K HN 0.257 nan 8.250 nan 0.000 0.440 375 E N 0.318 120.493 120.200 -0.041 0.000 2.070 375 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 375 E C 2.047 178.628 176.600 -0.031 0.000 1.004 375 E CA 1.949 58.334 56.400 -0.025 0.000 0.805 375 E CB 0.002 29.689 29.700 -0.022 0.000 0.744 375 E HN 0.461 nan 8.360 nan 0.000 0.451 376 E N -0.727 119.455 120.200 -0.031 0.000 2.122 376 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 376 E C 1.277 177.641 176.600 -0.394 0.000 0.977 376 E CA 0.623 56.896 56.400 -0.212 0.000 0.820 376 E CB 0.158 29.709 29.700 -0.248 0.000 0.770 376 E HN 0.226 nan 8.360 nan 0.000 0.462 377 F N -0.741 119.218 119.950 0.015 0.000 2.682 377 F HA 0.316 4.843 4.527 -0.000 0.000 0.308 377 F C 1.359 177.198 175.800 0.065 0.000 1.093 377 F CA 0.225 58.244 58.000 0.032 0.000 1.244 377 F CB 1.293 40.309 39.000 0.027 0.000 1.052 377 F HN 0.020 nan 8.300 nan 0.000 0.573 378 G N 1.779 110.706 108.800 0.211 0.000 2.179 378 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 378 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 378 G C 0.122 175.254 174.900 0.386 0.000 1.010 378 G CA 0.058 45.315 45.100 0.263 0.000 0.736 378 G HN 0.348 nan 8.290 nan 0.000 0.513 379 I N 0.348 121.100 120.570 0.304 0.000 2.321 379 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 379 I C -0.081 176.199 176.117 0.272 0.000 0.998 379 I CA -1.093 60.391 61.300 0.307 0.000 1.227 379 I CB 0.843 38.947 38.000 0.173 0.000 1.368 379 I HN -0.018 nan 8.210 nan 0.000 0.466 380 Y N 7.076 127.468 120.300 0.153 0.000 2.361 380 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 380 Y C 0.352 176.276 175.900 0.041 0.000 1.101 380 Y CA -0.862 57.307 58.100 0.114 0.000 1.137 380 Y CB 1.586 40.148 38.460 0.171 0.000 1.207 380 Y HN 0.476 nan 8.280 nan 0.000 0.463 381 M N -0.417 119.268 119.600 0.141 0.000 2.813 381 M HA 0.689 5.169 4.480 -0.000 0.000 0.270 381 M C -1.699 174.632 176.300 0.051 0.000 1.267 381 M CA -1.260 54.088 55.300 0.080 0.000 0.822 381 M CB 1.280 33.918 32.600 0.064 0.000 1.671 381 M HN 0.120 nan 8.290 nan 0.000 0.468 382 V N 1.809 121.735 119.914 0.019 0.000 2.843 382 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 382 V C 1.611 177.704 176.094 -0.001 0.000 1.065 382 V CA 1.015 63.312 62.300 -0.005 0.000 1.116 382 V CB 0.914 32.705 31.823 -0.053 0.000 0.968 382 V HN 1.103 nan 8.190 nan 0.000 0.487 383 G N 2.369 111.166 108.800 -0.004 0.000 2.516 383 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.221 383 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.221 383 G C 0.804 175.703 174.900 -0.001 0.000 1.107 383 G CA 0.860 45.959 45.100 -0.002 0.000 0.747 383 G HN 0.960 nan 8.290 nan 0.000 0.567 384 D N -0.388 120.005 120.400 -0.012 0.000 2.336 384 D HA 0.042 4.682 4.640 -0.000 0.000 0.228 384 D C 1.313 177.614 176.300 0.002 0.000 1.120 384 D CA 0.699 54.692 54.000 -0.011 0.000 0.839 384 D CB -0.601 40.177 40.800 -0.038 0.000 0.932 384 D HN 0.457 nan 8.370 nan 0.000 0.509 385 S N -1.287 114.425 115.700 0.019 0.000 3.490 385 S HA -0.323 4.147 4.470 -0.000 0.000 0.301 385 S C 0.388 175.020 174.600 0.053 0.000 1.233 385 S CA 0.480 58.710 58.200 0.049 0.000 0.914 385 S CB -2.497 60.753 63.200 0.084 0.000 1.047 385 S HN 0.690 nan 8.310 nan 0.000 0.602 386 R N 1.534 122.038 120.500 0.007 0.000 2.389 386 R HA 0.648 4.988 4.340 -0.000 0.000 0.295 386 R C 0.526 176.855 176.300 0.048 0.000 1.075 386 R CA 0.022 56.121 56.100 -0.003 0.000 1.005 386 R CB 0.252 30.479 30.300 -0.123 0.000 0.987 386 R HN 0.730 nan 8.270 nan 0.000 0.452 387 I N 0.652 121.299 120.570 0.128 0.000 2.785 387 I HA 0.436 4.606 4.170 -0.000 0.000 0.302 387 I C -0.967 175.320 176.117 0.282 0.000 1.069 387 I CA -1.198 60.197 61.300 0.158 0.000 1.045 387 I CB 2.164 40.241 38.000 0.129 0.000 1.236 387 I HN 0.429 nan 8.210 nan 0.000 0.429 388 N N 4.817 123.668 118.700 0.251 0.000 2.457 388 N HA 0.293 5.033 4.740 -0.000 0.000 0.250 388 N C 0.720 176.281 175.510 0.085 0.000 0.982 388 N CA -0.514 52.677 53.050 0.236 0.000 0.941 388 N CB 1.231 39.852 38.487 0.223 0.000 1.120 388 N HN 0.716 nan 8.380 nan 0.000 0.505 389 I N 2.530 123.131 120.570 0.052 0.000 2.335 389 I HA -0.230 3.939 4.170 -0.000 0.000 0.251 389 I C 2.024 178.153 176.117 0.019 0.000 1.129 389 I CA 0.933 62.256 61.300 0.037 0.000 1.402 389 I CB -1.436 36.588 38.000 0.039 0.000 1.069 389 I HN 0.587 nan 8.210 nan 0.000 0.424 390 A N 0.623 123.446 122.820 0.004 0.000 2.178 390 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 390 A C 2.307 179.838 177.584 -0.088 0.000 1.157 390 A CA 1.449 53.469 52.037 -0.027 0.000 0.689 390 A CB -1.043 17.927 19.000 -0.050 0.000 0.787 390 A HN 0.459 nan 8.150 nan 0.000 0.465 391 G N -1.378 107.392 108.800 -0.050 0.000 2.985 391 G HA2 0.346 4.306 3.960 -0.000 0.000 0.209 391 G HA3 0.346 4.306 3.960 -0.000 0.000 0.209 391 G C 0.453 175.332 174.900 -0.035 0.000 1.165 391 G CA -0.075 44.991 45.100 -0.057 0.000 0.776 391 G HN 0.276 nan 8.290 nan 0.000 0.541 392 L N 0.714 121.924 121.223 -0.021 0.000 2.387 392 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 392 L C -0.038 176.822 176.870 -0.018 0.000 1.059 392 L CA -0.393 54.440 54.840 -0.012 0.000 0.801 392 L CB 1.247 43.304 42.059 -0.005 0.000 1.223 392 L HN 0.472 nan 8.230 nan 0.000 0.456 393 N N -2.163 116.528 118.700 -0.014 0.000 3.179 393 N HA 0.090 4.830 4.740 -0.000 0.000 0.250 393 N C -0.103 175.400 175.510 -0.012 0.000 1.507 393 N CA -0.620 52.422 53.050 -0.014 0.000 0.883 393 N CB 0.296 38.771 38.487 -0.020 0.000 1.435 393 N HN 0.312 nan 8.380 nan 0.000 0.532 394 D N -0.943 119.451 120.400 -0.011 0.000 2.221 394 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 394 D C 0.626 176.920 176.300 -0.009 0.000 0.982 394 D CA 1.483 55.476 54.000 -0.011 0.000 0.857 394 D CB -0.107 40.688 40.800 -0.009 0.000 0.934 394 D HN 0.580 nan 8.370 nan 0.000 0.475 395 N N -1.855 116.841 118.700 -0.006 0.000 2.368 395 N HA -0.037 4.703 4.740 -0.000 0.000 0.176 395 N C 1.438 176.951 175.510 0.004 0.000 1.021 395 N CA 1.181 54.231 53.050 -0.000 0.000 0.888 395 N CB 0.330 38.818 38.487 0.002 0.000 0.995 395 N HN 0.182 nan 8.380 nan 0.000 0.437 396 T N -1.285 113.270 114.554 0.002 0.000 3.044 396 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 396 T C 1.842 176.538 174.700 -0.006 0.000 1.073 396 T CA 0.035 62.140 62.100 0.009 0.000 1.125 396 T CB -0.206 68.671 68.868 0.015 0.000 0.908 396 T HN 0.038 nan 8.240 nan 0.000 0.480 397 I N 2.290 122.850 120.570 -0.018 0.000 2.151 397 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 397 I C -0.631 175.455 176.117 -0.051 0.000 1.080 397 I CA 1.396 62.674 61.300 -0.037 0.000 1.339 397 I CB -0.985 36.993 38.000 -0.037 0.000 1.039 397 I HN 0.209 nan 8.210 nan 0.000 0.409 398 P HA -0.164 nan 4.420 nan 0.000 0.216 398 P C 1.646 178.918 177.300 -0.047 0.000 1.150 398 P CA 1.431 64.506 63.100 -0.042 0.000 0.837 398 P CB 0.024 31.712 31.700 -0.019 0.000 0.786 399 I N -1.476 119.079 120.570 -0.025 0.000 2.202 399 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 399 I C 2.426 178.478 176.117 -0.108 0.000 1.091 399 I CA 1.324 62.615 61.300 -0.014 0.000 1.368 399 I CB -1.203 36.826 38.000 0.049 0.000 1.058 399 I HN -0.102 nan 8.210 nan 0.000 0.410 400 L N 0.235 121.401 121.223 -0.096 0.000 2.012 400 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 400 L C 2.674 179.415 176.870 -0.216 0.000 1.073 400 L CA 1.815 56.570 54.840 -0.141 0.000 0.748 400 L CB -0.491 41.517 42.059 -0.084 0.000 0.891 400 L HN 0.324 nan 8.230 nan 0.000 0.431 401 A N 0.068 122.772 122.820 -0.192 0.000 1.883 401 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 401 A C 2.368 179.794 177.584 -0.263 0.000 1.186 401 A CA 2.126 54.020 52.037 -0.239 0.000 0.624 401 A CB -0.687 18.204 19.000 -0.182 0.000 0.822 401 A HN 0.500 nan 8.150 nan 0.000 0.444 402 R N -0.406 119.959 120.500 -0.225 0.000 2.070 402 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 402 R C 2.331 178.358 176.300 -0.455 0.000 1.137 402 R CA 1.640 57.604 56.100 -0.226 0.000 0.945 402 R CB -0.540 29.702 30.300 -0.096 0.000 0.845 402 R HN 0.403 nan 8.270 nan 0.000 0.430 403 A N 1.469 123.806 122.820 -0.806 0.000 1.873 403 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 403 A C 2.243 179.487 177.584 -0.566 0.000 1.193 403 A CA 1.858 53.111 52.037 -1.307 0.000 0.629 403 A CB -0.706 17.640 19.000 -1.090 0.000 0.826 403 A HN 0.428 nan 8.150 nan 0.000 0.447 404 I N -0.114 120.241 120.570 -0.359 0.000 2.163 404 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 404 I C 2.297 178.331 176.117 -0.138 0.000 1.085 404 I CA 1.118 62.297 61.300 -0.201 0.000 1.347 404 I CB -0.389 37.458 38.000 -0.255 0.000 1.044 404 I HN 0.289 nan 8.210 nan 0.000 0.408 405 I N 0.451 120.904 120.570 -0.195 0.000 2.113 405 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 405 I C 2.595 178.703 176.117 -0.015 0.000 1.070 405 I CA 1.590 62.838 61.300 -0.086 0.000 1.332 405 I CB -1.378 36.559 38.000 -0.106 0.000 1.044 405 I HN 0.290 nan 8.210 nan 0.000 0.402 406 E N 0.680 120.861 120.200 -0.032 0.000 2.160 406 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 406 E C 2.249 178.914 176.600 0.108 0.000 0.991 406 E CA 0.952 57.399 56.400 0.080 0.000 0.810 406 E CB -0.081 29.761 29.700 0.235 0.000 0.742 406 E HN 0.329 nan 8.360 nan 0.000 0.466 407 V N -0.301 119.655 119.914 0.071 0.000 3.306 407 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 407 V C 1.313 177.455 176.094 0.079 0.000 1.149 407 V CA 0.878 63.234 62.300 0.093 0.000 1.143 407 V CB -0.235 31.636 31.823 0.079 0.000 0.767 407 V HN 0.413 nan 8.190 nan 0.000 0.476 408 G N 0.532 109.379 108.800 0.078 0.000 2.204 408 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 408 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 408 G C 0.039 175.007 174.900 0.113 0.000 1.062 408 G CA 0.141 45.295 45.100 0.090 0.000 0.798 408 G HN 0.331 nan 8.290 nan 0.000 0.496 409 V N 0.000 120.008 119.914 0.156 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.423 62.300 0.205 0.000 1.235 409 V CB 0.000 31.985 31.823 0.270 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556