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 1b35_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMGEDQQIPR NEAQHGVHPI SIDTHRISNN WSPQAMCIGE KVVSIRQLIK DATA SEQUENCE RFGIFGDANT LQADGSSFVV APFTVTSPTK TLTSTRNYTQ FDYYYYLYAF DATA SEQUENCE WRGSMRIKMV AETQDGTGTP RKKTNFTWFV RMFNSLQDSF NSLISTSSSA DATA SEQUENCE VTTTVLPSGT INMGPSTQVI DPTVEGLIEV EVPYYNISHI TPAVTIDDGT DATA SEQUENCE PSMEDYLKGH SPPCLLTFSP RDSISATNHI ITASFMRALG DDFSFMYLLG DATA SEQUENCE VPPLVNVARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 M N 0.193 119.789 119.600 -0.008 0.000 2.386 2 M HA 0.749 5.229 4.480 -0.000 0.000 0.293 2 M C -0.454 175.842 176.300 -0.006 0.000 1.120 2 M CA 0.486 55.783 55.300 -0.006 0.000 0.909 2 M CB 2.262 34.859 32.600 -0.005 0.000 1.661 2 M HN 0.458 nan 8.290 nan 0.000 0.452 3 G N 2.558 111.355 108.800 -0.005 0.000 2.341 3 G HA2 0.202 4.162 3.960 -0.000 0.000 0.299 3 G HA3 0.202 4.162 3.960 -0.000 0.000 0.299 3 G C -0.901 173.997 174.900 -0.003 0.000 1.274 3 G CA -0.490 44.607 45.100 -0.005 0.000 0.853 3 G HN 0.718 nan 8.290 nan 0.000 0.493 4 E N -0.884 119.314 120.200 -0.003 0.000 2.447 4 E HA 0.130 4.480 4.350 -0.000 0.000 0.195 4 E C -0.401 176.198 176.600 -0.002 0.000 1.028 4 E CA 0.447 56.845 56.400 -0.002 0.000 0.876 4 E CB 0.585 30.284 29.700 -0.002 0.000 0.885 4 E HN 0.253 nan 8.360 nan 0.000 0.500 5 D N -0.081 120.317 120.400 -0.003 0.000 2.968 5 D HA 0.058 4.698 4.640 -0.000 0.000 0.301 5 D C 0.405 176.703 176.300 -0.003 0.000 1.226 5 D CA 0.022 54.020 54.000 -0.002 0.000 0.746 5 D CB 0.229 41.027 40.800 -0.003 0.000 1.278 5 D HN -0.207 nan 8.370 nan 0.000 0.544 6 Q N -0.045 119.753 119.800 -0.003 0.000 2.424 6 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 6 Q C 0.668 176.668 176.000 -0.000 0.000 0.933 6 Q CA 0.174 55.975 55.803 -0.003 0.000 0.929 6 Q CB 0.234 28.970 28.738 -0.003 0.000 1.037 6 Q HN 0.594 nan 8.270 nan 0.000 0.511 7 Q N 1.176 120.977 119.800 0.003 0.000 2.286 7 Q HA 0.070 4.410 4.340 -0.000 0.000 0.290 7 Q C -0.785 175.220 176.000 0.008 0.000 1.049 7 Q CA 0.258 56.065 55.803 0.007 0.000 0.923 7 Q CB 0.424 29.166 28.738 0.007 0.000 1.183 7 Q HN 0.135 nan 8.270 nan 0.000 0.383 8 I N 6.585 127.164 120.570 0.014 0.000 2.321 8 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 8 I C -1.905 174.225 176.117 0.022 0.000 0.998 8 I CA -2.498 58.812 61.300 0.018 0.000 1.227 8 I CB 1.351 39.367 38.000 0.027 0.000 1.368 8 I HN 0.648 nan 8.210 nan 0.000 0.466 9 P HA 0.026 nan 4.420 nan 0.000 0.265 9 P C 0.686 178.008 177.300 0.036 0.000 1.187 9 P CA -0.111 63.003 63.100 0.024 0.000 0.766 9 P CB 0.633 32.344 31.700 0.019 0.000 0.820 10 R N 3.445 123.966 120.500 0.035 0.000 2.096 10 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 10 R C 1.834 178.168 176.300 0.057 0.000 1.139 10 R CA 2.199 58.322 56.100 0.039 0.000 0.952 10 R CB -0.428 29.892 30.300 0.033 0.000 0.854 10 R HN 0.610 nan 8.270 nan 0.000 0.436 11 N N 0.311 119.050 118.700 0.065 0.000 2.223 11 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 11 N C 1.083 176.712 175.510 0.199 0.000 1.016 11 N CA 1.622 54.738 53.050 0.109 0.000 0.863 11 N CB -0.310 38.230 38.487 0.089 0.000 0.983 11 N HN 0.496 nan 8.380 nan 0.000 0.429 12 E N 0.563 120.835 120.200 0.120 0.000 2.170 12 E HA 0.104 4.454 4.350 -0.000 0.000 0.191 12 E C 2.005 178.692 176.600 0.145 0.000 0.981 12 E CA 0.730 57.198 56.400 0.114 0.000 0.830 12 E CB -0.062 29.656 29.700 0.030 0.000 0.775 12 E HN 0.509 nan 8.360 nan 0.000 0.470 13 A N 1.216 124.099 122.820 0.104 0.000 2.015 13 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 13 A C 1.879 179.515 177.584 0.087 0.000 1.163 13 A CA 1.062 53.153 52.037 0.090 0.000 0.646 13 A CB -0.269 18.768 19.000 0.062 0.000 0.806 13 A HN 0.167 nan 8.150 nan 0.000 0.448 14 Q N -1.468 118.384 119.800 0.086 0.000 2.482 14 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 14 Q C 0.514 176.480 176.000 -0.055 0.000 0.961 14 Q CA 0.623 56.432 55.803 0.010 0.000 0.945 14 Q CB -0.032 28.689 28.738 -0.029 0.000 1.012 14 Q HN 0.876 nan 8.270 nan 0.000 0.515 15 H N -1.524 117.562 119.070 0.028 0.000 2.652 15 H HA 0.207 4.763 4.556 -0.000 0.000 0.274 15 H C 0.978 176.334 175.328 0.047 0.000 1.021 15 H CA 0.581 56.648 56.048 0.031 0.000 1.187 15 H CB 1.175 30.952 29.762 0.026 0.000 1.505 15 H HN 0.345 nan 8.280 nan 0.000 0.530 16 G N 0.222 109.110 108.800 0.147 0.000 2.176 16 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 16 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 16 G C 0.015 175.055 174.900 0.234 0.000 0.986 16 G CA 0.149 45.334 45.100 0.142 0.000 0.643 16 G HN 0.200 nan 8.290 nan 0.000 0.522 17 V N 4.515 124.542 119.914 0.188 0.000 2.529 17 V HA 0.516 4.636 4.120 -0.000 0.000 0.292 17 V C 0.745 176.950 176.094 0.185 0.000 1.028 17 V CA 0.453 62.841 62.300 0.146 0.000 1.074 17 V CB 0.455 32.319 31.823 0.068 0.000 0.958 17 V HN 0.658 nan 8.190 nan 0.000 0.481 18 H N 3.804 122.890 119.070 0.026 0.000 2.980 18 H HA 0.671 5.227 4.556 -0.000 0.000 0.367 18 H C -2.983 172.354 175.328 0.015 0.000 1.206 18 H CA -2.558 53.502 56.048 0.021 0.000 1.126 18 H CB 1.101 30.876 29.762 0.022 0.000 1.838 18 H HN 0.400 nan 8.280 nan 0.000 0.552 19 P HA 0.237 nan 4.420 nan 0.000 0.272 19 P C 0.460 177.735 177.300 -0.041 0.000 1.240 19 P CA -0.542 62.539 63.100 -0.031 0.000 0.791 19 P CB 0.879 32.591 31.700 0.020 0.000 0.978 20 I N 0.141 120.681 120.570 -0.052 0.000 2.754 20 I HA -0.027 4.143 4.170 -0.000 0.000 0.285 20 I C 1.123 177.254 176.117 0.023 0.000 1.166 20 I CA 0.122 61.405 61.300 -0.027 0.000 1.417 20 I CB 0.459 38.437 38.000 -0.036 0.000 1.382 20 I HN 0.354 nan 8.210 nan 0.000 0.588 21 S N 5.102 120.827 115.700 0.043 0.000 2.549 21 S HA 0.082 4.552 4.470 -0.000 0.000 0.283 21 S C 1.157 175.749 174.600 -0.013 0.000 1.320 21 S CA -0.425 57.796 58.200 0.036 0.000 1.058 21 S CB 0.445 63.674 63.200 0.048 0.000 0.882 21 S HN 0.578 nan 8.310 nan 0.000 0.498 22 I N 2.965 123.530 120.570 -0.009 0.000 2.850 22 I HA -0.124 4.046 4.170 -0.000 0.000 0.266 22 I C 1.320 177.400 176.117 -0.061 0.000 1.257 22 I CA 1.311 62.596 61.300 -0.026 0.000 1.465 22 I CB -0.036 37.957 38.000 -0.011 0.000 1.091 22 I HN 0.682 nan 8.210 nan 0.000 0.467 23 D N 0.141 120.489 120.400 -0.085 0.000 2.249 23 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 23 D C 1.358 177.412 176.300 -0.409 0.000 0.962 23 D CA 1.167 55.051 54.000 -0.193 0.000 0.860 23 D CB 0.451 41.188 40.800 -0.106 0.000 0.955 23 D HN 0.315 nan 8.370 nan 0.000 0.505 24 T N -1.249 113.156 114.554 -0.248 0.000 7.113 24 T HA -0.174 4.176 4.350 -0.000 0.000 0.290 24 T C 0.118 174.731 174.700 -0.144 0.000 2.138 24 T CA 0.694 62.669 62.100 -0.209 0.000 3.555 24 T CB -1.201 67.527 68.868 -0.232 0.000 1.347 24 T HN 0.315 nan 8.240 nan 0.000 0.958 25 H N 1.425 120.512 119.070 0.028 0.000 2.547 25 H HA 0.516 5.072 4.556 -0.000 0.000 0.362 25 H C 0.816 176.172 175.328 0.046 0.000 1.181 25 H CA -0.285 55.782 56.048 0.032 0.000 1.376 25 H CB 0.439 30.218 29.762 0.028 0.000 1.488 25 H HN 0.381 nan 8.280 nan 0.000 0.583 26 R N 1.551 122.163 120.500 0.187 0.000 2.594 26 R HA 0.107 4.447 4.340 -0.000 0.000 0.272 26 R C -0.226 176.153 176.300 0.132 0.000 1.074 26 R CA -0.581 55.602 56.100 0.139 0.000 1.105 26 R CB 0.294 30.656 30.300 0.103 0.000 1.008 26 R HN 0.395 nan 8.270 nan 0.000 0.472 27 I N 2.963 123.615 120.570 0.137 0.000 2.396 27 I HA 0.132 4.301 4.170 -0.000 0.000 0.289 27 I C -0.084 176.067 176.117 0.056 0.000 1.056 27 I CA 0.550 61.898 61.300 0.080 0.000 1.365 27 I CB 0.974 38.985 38.000 0.018 0.000 1.407 27 I HN 0.619 nan 8.210 nan 0.000 0.509 28 S N 6.380 122.106 115.700 0.043 0.000 2.579 28 S HA 0.653 5.123 4.470 -0.000 0.000 0.272 28 S C -0.603 174.019 174.600 0.037 0.000 1.141 28 S CA -0.930 57.294 58.200 0.041 0.000 0.843 28 S CB 3.107 66.332 63.200 0.043 0.000 1.122 28 S HN 0.867 nan 8.310 nan 0.000 0.468 29 N N 0.293 119.022 118.700 0.049 0.000 3.106 29 N HA 0.541 5.281 4.740 -0.000 0.000 0.253 29 N C -1.927 173.643 175.510 0.099 0.000 1.506 29 N CA -0.948 52.138 53.050 0.059 0.000 0.876 29 N CB 1.299 39.811 38.487 0.042 0.000 1.452 29 N HN 0.728 nan 8.380 nan 0.000 0.542 30 N N -1.972 116.806 118.700 0.130 0.000 3.243 30 N HA 0.184 4.924 4.740 -0.000 0.000 0.280 30 N C -1.069 174.630 175.510 0.316 0.000 1.545 30 N CA -0.673 52.510 53.050 0.222 0.000 0.854 30 N CB 0.898 39.467 38.487 0.137 0.000 1.612 30 N HN 0.562 nan 8.380 nan 0.000 0.577 31 W N 0.990 122.292 121.300 0.003 0.000 3.256 31 W HA 0.163 4.823 4.660 -0.000 0.000 0.269 31 W C 2.236 178.757 176.519 0.003 0.000 1.310 31 W CA 0.095 57.442 57.345 0.003 0.000 1.673 31 W CB -0.709 28.753 29.460 0.003 0.000 1.115 31 W HN 0.679 nan 8.180 nan 0.000 0.686 32 S N -0.106 115.712 115.700 0.197 0.000 2.402 32 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 32 S C -0.487 174.160 174.600 0.077 0.000 1.021 32 S CA 0.876 59.147 58.200 0.118 0.000 0.974 32 S CB -1.493 61.755 63.200 0.080 0.000 0.800 32 S HN 0.043 nan 8.310 nan 0.000 0.484 33 P HA -0.028 nan 4.420 nan 0.000 0.216 33 P C 1.486 178.792 177.300 0.010 0.000 1.153 33 P CA 1.298 64.412 63.100 0.023 0.000 0.848 33 P CB -0.095 31.608 31.700 0.005 0.000 0.787 34 Q N -0.910 118.889 119.800 -0.002 0.000 2.096 34 Q HA 0.033 4.373 4.340 -0.000 0.000 0.197 34 Q C 2.220 178.236 176.000 0.026 0.000 0.964 34 Q CA 1.642 57.431 55.803 -0.023 0.000 0.838 34 Q CB -1.096 27.574 28.738 -0.113 0.000 0.906 34 Q HN 0.130 nan 8.270 nan 0.000 0.444 35 A N 0.045 122.913 122.820 0.080 0.000 1.929 35 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 35 A C 1.858 179.477 177.584 0.059 0.000 1.176 35 A CA 1.154 53.247 52.037 0.092 0.000 0.628 35 A CB -0.230 18.852 19.000 0.137 0.000 0.816 35 A HN 0.226 nan 8.150 nan 0.000 0.444 36 M N -1.004 118.626 119.600 0.050 0.000 2.288 36 M HA -0.026 4.454 4.480 -0.000 0.000 0.266 36 M C 1.739 178.053 176.300 0.024 0.000 1.072 36 M CA 1.138 56.459 55.300 0.035 0.000 1.132 36 M CB -1.101 31.518 32.600 0.032 0.000 1.386 36 M HN 0.602 nan 8.290 nan 0.000 0.432 37 C N -1.329 117.983 119.300 0.019 0.000 3.294 37 C HA 0.284 4.744 4.460 -0.000 0.000 0.441 37 C C 2.432 177.427 174.990 0.007 0.000 1.364 37 C CA -0.469 58.556 59.018 0.012 0.000 2.059 37 C CB 0.147 27.891 27.740 0.008 0.000 2.925 37 C HN 0.311 nan 8.230 nan 0.000 0.633 38 I N 1.303 121.875 120.570 0.005 0.000 2.729 38 I HA 0.238 4.408 4.170 -0.000 0.000 0.256 38 I C 2.189 178.308 176.117 0.004 0.000 1.115 38 I CA 2.095 63.394 61.300 -0.002 0.000 1.446 38 I CB -1.652 36.338 38.000 -0.016 0.000 1.176 38 I HN 0.446 nan 8.210 nan 0.000 0.446 39 G N 1.733 110.540 108.800 0.011 0.000 2.179 39 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 39 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 39 G C 0.114 175.026 174.900 0.020 0.000 0.990 39 G CA 0.361 45.474 45.100 0.021 0.000 0.646 39 G HN 0.572 nan 8.290 nan 0.000 0.517 40 E N -1.567 118.633 120.200 -0.001 0.000 2.447 40 E HA 0.704 5.054 4.350 -0.000 0.000 0.279 40 E C -1.240 175.310 176.600 -0.084 0.000 1.053 40 E CA -1.276 55.113 56.400 -0.018 0.000 0.840 40 E CB 1.142 30.833 29.700 -0.014 0.000 1.409 40 E HN 0.185 nan 8.360 nan 0.000 0.461 41 K N 0.997 121.316 120.400 -0.136 0.000 2.502 41 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 41 K C -1.914 174.574 176.600 -0.188 0.000 0.947 41 K CA -0.613 55.512 56.287 -0.269 0.000 0.834 41 K CB 1.986 34.149 32.500 -0.562 0.000 1.112 41 K HN 0.393 nan 8.250 nan 0.000 0.427 42 V N 5.999 125.820 119.914 -0.154 0.000 2.370 42 V HA 0.253 4.373 4.120 -0.000 0.000 0.283 42 V C 0.520 176.547 176.094 -0.111 0.000 1.023 42 V CA -0.297 61.943 62.300 -0.101 0.000 0.857 42 V CB 1.258 33.045 31.823 -0.060 0.000 0.985 42 V HN 0.769 nan 8.190 nan 0.000 0.443 43 V N 1.462 121.322 119.914 -0.091 0.000 3.426 43 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 43 V C 0.299 176.364 176.094 -0.049 0.000 1.544 43 V CA 0.477 62.730 62.300 -0.079 0.000 1.017 43 V CB 0.667 32.440 31.823 -0.084 0.000 0.821 43 V HN 0.680 nan 8.190 nan 0.000 0.432 44 S N -0.944 114.729 115.700 -0.045 0.000 2.556 44 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 44 S C 0.274 174.839 174.600 -0.058 0.000 1.135 44 S CA -0.497 57.682 58.200 -0.036 0.000 0.858 44 S CB 2.027 65.219 63.200 -0.013 0.000 1.114 44 S HN 0.179 nan 8.310 nan 0.000 0.468 45 I N 2.502 123.032 120.570 -0.067 0.000 2.676 45 I HA 0.008 4.178 4.170 -0.000 0.000 0.259 45 I C 2.556 178.661 176.117 -0.020 0.000 1.194 45 I CA 0.540 61.767 61.300 -0.122 0.000 1.473 45 I CB -0.166 37.769 38.000 -0.108 0.000 1.096 45 I HN 0.664 nan 8.210 nan 0.000 0.443 46 R N 0.881 121.380 120.500 -0.002 0.000 2.193 46 R HA -0.183 4.157 4.340 -0.000 0.000 0.229 46 R C 2.061 178.347 176.300 -0.024 0.000 1.110 46 R CA 1.334 57.430 56.100 -0.008 0.000 0.988 46 R CB 0.074 30.374 30.300 0.000 0.000 0.871 46 R HN 0.474 nan 8.270 nan 0.000 0.458 47 Q N -0.076 119.711 119.800 -0.022 0.000 2.089 47 Q HA -0.047 4.293 4.340 -0.000 0.000 0.195 47 Q C 2.249 178.242 176.000 -0.012 0.000 0.963 47 Q CA 1.139 56.930 55.803 -0.019 0.000 0.834 47 Q CB 0.016 28.744 28.738 -0.018 0.000 0.906 47 Q HN 0.313 nan 8.270 nan 0.000 0.452 48 L N 1.166 122.388 121.223 -0.001 0.000 2.012 48 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 48 L C 2.505 179.420 176.870 0.074 0.000 1.073 48 L CA 1.247 56.119 54.840 0.053 0.000 0.748 48 L CB -0.935 41.169 42.059 0.075 0.000 0.891 48 L HN 0.357 nan 8.230 nan 0.000 0.431 49 I N -2.451 118.157 120.570 0.063 0.000 3.083 49 I HA -0.181 3.989 4.170 -0.000 0.000 0.273 49 I C 1.782 177.792 176.117 -0.178 0.000 1.297 49 I CA 1.229 62.541 61.300 0.021 0.000 1.452 49 I CB -0.467 37.540 38.000 0.011 0.000 1.078 49 I HN 0.196 nan 8.210 nan 0.000 0.484 50 K N 1.708 122.012 120.400 -0.160 0.000 2.487 50 K HA 0.068 4.388 4.320 -0.000 0.000 0.192 50 K C 0.859 177.328 176.600 -0.218 0.000 1.027 50 K CA -0.103 56.042 56.287 -0.235 0.000 1.054 50 K CB -0.039 32.380 32.500 -0.135 0.000 0.824 50 K HN 0.395 nan 8.250 nan 0.000 0.510 51 R N 1.077 121.506 120.500 -0.118 0.000 2.340 51 R HA 0.111 4.451 4.340 -0.000 0.000 0.300 51 R C -0.941 175.318 176.300 -0.069 0.000 1.069 51 R CA -0.394 55.698 56.100 -0.014 0.000 0.984 51 R CB 0.312 30.638 30.300 0.043 0.000 1.003 51 R HN -0.237 nan 8.270 nan 0.000 0.459 52 F N 2.187 122.113 119.950 -0.040 0.000 2.429 52 F HA 0.411 4.938 4.527 -0.000 0.000 0.348 52 F C 1.282 177.073 175.800 -0.014 0.000 1.109 52 F CA 0.969 58.941 58.000 -0.046 0.000 1.232 52 F CB 1.528 40.494 39.000 -0.056 0.000 1.157 52 F HN 0.693 nan 8.300 nan 0.000 0.564 53 G N 2.415 111.310 108.800 0.158 0.000 2.642 53 G HA2 0.600 4.560 3.960 -0.000 0.000 0.293 53 G HA3 0.600 4.560 3.960 -0.000 0.000 0.293 53 G C -1.186 173.797 174.900 0.139 0.000 1.341 53 G CA -0.991 44.183 45.100 0.124 0.000 0.916 53 G HN 0.543 nan 8.290 nan 0.000 0.474 54 I N 0.788 121.427 120.570 0.114 0.000 2.618 54 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 54 I C -0.614 175.613 176.117 0.185 0.000 1.146 54 I CA 0.088 61.459 61.300 0.119 0.000 1.425 54 I CB 0.607 38.643 38.000 0.060 0.000 1.383 54 I HN 0.268 nan 8.210 nan 0.000 0.562 55 F N 6.347 126.301 119.950 0.006 0.000 2.467 55 F HA 0.723 5.250 4.527 -0.000 0.000 0.336 55 F C 0.427 176.197 175.800 -0.051 0.000 1.123 55 F CA -0.185 57.801 58.000 -0.024 0.000 0.964 55 F CB 0.957 39.948 39.000 -0.014 0.000 1.136 55 F HN 0.687 nan 8.300 nan 0.000 0.447 56 G N 4.645 113.198 108.800 -0.412 0.000 2.582 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.222 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.222 56 G C -1.684 173.090 174.900 -0.211 0.000 1.311 56 G CA -0.318 44.499 45.100 -0.471 0.000 0.915 56 G HN 1.020 nan 8.290 nan 0.000 0.528 57 D N -0.814 119.484 120.400 -0.170 0.000 2.812 57 D HA 0.613 5.253 4.640 -0.000 0.000 0.210 57 D C 0.325 176.592 176.300 -0.056 0.000 1.260 57 D CA 0.846 54.791 54.000 -0.092 0.000 0.817 57 D CB 1.133 41.881 40.800 -0.087 0.000 1.694 57 D HN 2.416 nan 8.370 nan 0.000 0.530 58 A N 3.175 125.979 122.820 -0.027 0.000 2.312 58 A HA -0.233 4.087 4.320 -0.000 0.000 0.286 58 A C -0.507 177.099 177.584 0.036 0.000 1.425 58 A CA 0.668 52.708 52.037 0.003 0.000 0.748 58 A CB -1.615 17.387 19.000 0.003 0.000 1.126 58 A HN 0.502 nan 8.150 nan 0.000 0.368 59 N N 0.760 119.492 118.700 0.054 0.000 2.455 59 N HA 0.623 5.363 4.740 -0.000 0.000 0.280 59 N C -0.091 175.611 175.510 0.320 0.000 1.055 59 N CA 0.363 53.516 53.050 0.172 0.000 0.961 59 N CB 1.491 40.005 38.487 0.045 0.000 1.121 59 N HN 0.528 nan 8.380 nan 0.000 0.476 60 T N 1.045 115.841 114.554 0.404 0.000 2.868 60 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 60 T C -0.429 174.344 174.700 0.122 0.000 1.224 60 T CA -0.607 61.671 62.100 0.297 0.000 1.012 60 T CB 1.483 70.435 68.868 0.140 0.000 1.221 60 T HN 0.160 nan 8.240 nan 0.000 0.499 61 L N 2.604 123.839 121.223 0.020 0.000 2.318 61 L HA 0.452 4.792 4.340 -0.000 0.000 0.277 61 L C 0.562 177.401 176.870 -0.051 0.000 1.008 61 L CA -0.420 54.344 54.840 -0.126 0.000 0.846 61 L CB 1.256 43.191 42.059 -0.206 0.000 1.220 61 L HN 0.750 nan 8.230 nan 0.000 0.423 62 Q N 1.909 121.683 119.800 -0.042 0.000 2.140 62 Q HA 0.388 4.728 4.340 -0.000 0.000 0.227 62 Q C 0.125 176.108 176.000 -0.028 0.000 0.798 62 Q CA -0.200 55.588 55.803 -0.025 0.000 0.987 62 Q CB 2.118 30.853 28.738 -0.005 0.000 1.161 62 Q HN 0.643 nan 8.270 nan 0.000 0.480 63 A N 1.064 123.858 122.820 -0.043 0.000 2.350 63 A HA 0.312 4.632 4.320 -0.000 0.000 0.324 63 A C -0.670 176.884 177.584 -0.049 0.000 1.118 63 A CA -0.592 51.421 52.037 -0.039 0.000 0.783 63 A CB 0.953 19.930 19.000 -0.038 0.000 1.236 63 A HN 0.077 nan 8.150 nan 0.000 0.457 64 D N 1.292 121.668 120.400 -0.040 0.000 2.525 64 D HA 0.230 4.870 4.640 -0.000 0.000 0.235 64 D C 1.375 177.640 176.300 -0.059 0.000 1.137 64 D CA 2.142 56.114 54.000 -0.047 0.000 0.868 64 D CB 0.442 41.218 40.800 -0.039 0.000 1.180 64 D HN 1.302 nan 8.370 nan 0.000 0.465 65 G N 2.710 111.466 108.800 -0.073 0.000 2.305 65 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 65 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 65 G C 0.402 175.257 174.900 -0.074 0.000 1.036 65 G CA 0.814 45.867 45.100 -0.078 0.000 0.887 65 G HN 0.551 nan 8.290 nan 0.000 0.505 66 S N -1.119 114.527 115.700 -0.089 0.000 2.672 66 S HA 0.863 5.333 4.470 -0.000 0.000 0.276 66 S C 0.433 174.968 174.600 -0.109 0.000 1.207 66 S CA 0.481 58.622 58.200 -0.099 0.000 1.002 66 S CB 1.396 64.523 63.200 -0.122 0.000 0.998 66 S HN 0.761 nan 8.310 nan 0.000 0.542 67 S N 0.620 116.259 115.700 -0.101 0.000 2.625 67 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 67 S C -1.723 172.852 174.600 -0.042 0.000 1.161 67 S CA -0.572 57.614 58.200 -0.025 0.000 0.820 67 S CB 0.649 63.918 63.200 0.115 0.000 1.137 67 S HN 0.547 nan 8.310 nan 0.000 0.470 68 F N 1.283 121.428 119.950 0.324 0.000 2.399 68 F HA 0.655 5.182 4.527 -0.000 0.000 0.334 68 F C 0.067 176.015 175.800 0.247 0.000 1.097 68 F CA -0.661 57.487 58.000 0.247 0.000 1.076 68 F CB 1.202 40.380 39.000 0.297 0.000 1.162 68 F HN 0.140 nan 8.300 nan 0.000 0.495 69 V N 3.494 123.594 119.914 0.311 0.000 2.588 69 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 69 V C -0.819 175.341 176.094 0.111 0.000 1.042 69 V CA -0.817 61.611 62.300 0.215 0.000 0.877 69 V CB 2.033 33.919 31.823 0.105 0.000 0.996 69 V HN 0.498 nan 8.190 nan 0.000 0.425 70 V N 2.939 122.945 119.914 0.154 0.000 2.656 70 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 70 V C 0.178 176.369 176.094 0.162 0.000 1.051 70 V CA -0.639 61.708 62.300 0.077 0.000 0.893 70 V CB 2.000 33.877 31.823 0.089 0.000 0.999 70 V HN 0.974 nan 8.190 nan 0.000 0.426 71 A N 6.294 129.219 122.820 0.175 0.000 2.690 71 A HA 0.585 4.905 4.320 -0.000 0.000 0.342 71 A C -0.898 176.846 177.584 0.267 0.000 1.410 71 A CA -1.365 50.823 52.037 0.251 0.000 0.958 71 A CB 0.213 19.370 19.000 0.261 0.000 1.153 71 A HN 0.673 nan 8.150 nan 0.000 0.497 72 P HA -0.206 nan 4.420 nan 0.000 0.217 72 P C 0.697 177.822 177.300 -0.292 0.000 1.148 72 P CA 1.552 64.558 63.100 -0.156 0.000 0.834 72 P CB -0.021 31.454 31.700 -0.376 0.000 0.783 73 F N -0.696 119.376 119.950 0.205 0.000 2.749 73 F HA 0.156 4.682 4.527 -0.000 0.000 0.300 73 F C 1.277 177.178 175.800 0.168 0.000 1.103 73 F CA 0.121 58.232 58.000 0.186 0.000 1.342 73 F CB -1.098 38.165 39.000 0.438 0.000 1.098 73 F HN -0.269 nan 8.300 nan 0.000 0.586 74 T N 1.988 116.739 114.554 0.328 0.000 2.870 74 T HA 0.353 4.703 4.350 -0.000 0.000 0.300 74 T C -0.021 174.734 174.700 0.091 0.000 0.989 74 T CA 0.031 62.269 62.100 0.231 0.000 1.139 74 T CB 1.243 70.249 68.868 0.230 0.000 0.920 74 T HN -0.263 nan 8.240 nan 0.000 0.537 75 V N 4.127 124.009 119.914 -0.052 0.000 2.487 75 V HA 0.326 4.446 4.120 -0.000 0.000 0.298 75 V C 0.511 176.537 176.094 -0.114 0.000 1.028 75 V CA -0.892 61.257 62.300 -0.252 0.000 0.860 75 V CB 1.986 33.294 31.823 -0.858 0.000 0.991 75 V HN 0.946 nan 8.190 nan 0.000 0.427 76 T N 3.321 117.844 114.554 -0.051 0.000 2.897 76 T HA 0.251 4.601 4.350 -0.000 0.000 0.294 76 T C 0.584 175.318 174.700 0.058 0.000 1.004 76 T CA -0.139 61.963 62.100 0.004 0.000 1.106 76 T CB 0.971 69.835 68.868 -0.007 0.000 0.949 76 T HN 0.714 nan 8.240 nan 0.000 0.520 77 S N 3.813 119.559 115.700 0.076 0.000 2.569 77 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 77 S C -1.894 172.756 174.600 0.084 0.000 1.353 77 S CA -0.877 57.397 58.200 0.122 0.000 1.023 77 S CB -0.153 63.094 63.200 0.078 0.000 0.876 77 S HN 0.517 nan 8.310 nan 0.000 0.540 78 P HA 0.109 nan 4.420 nan 0.000 0.271 78 P C 0.113 177.413 177.300 -0.000 0.000 1.233 78 P CA -0.221 62.857 63.100 -0.035 0.000 0.789 78 P CB 0.238 31.829 31.700 -0.182 0.000 0.951 79 T N 0.600 115.168 114.554 0.024 0.000 2.856 79 T HA 0.084 4.434 4.350 -0.000 0.000 0.306 79 T C 0.705 175.407 174.700 0.003 0.000 1.062 79 T CA 0.101 62.218 62.100 0.028 0.000 1.083 79 T CB -0.091 68.816 68.868 0.065 0.000 0.984 79 T HN 0.282 nan 8.240 nan 0.000 0.542 80 K N 1.893 122.295 120.400 0.004 0.000 2.506 80 K HA 0.220 4.540 4.320 -0.000 0.000 0.204 80 K C 0.012 176.611 176.600 -0.002 0.000 1.045 80 K CA -0.222 56.063 56.287 -0.003 0.000 1.074 80 K CB 0.980 33.479 32.500 -0.001 0.000 0.842 80 K HN 0.496 nan 8.250 nan 0.000 0.514 81 T N -0.078 114.477 114.554 0.002 0.000 2.883 81 T HA 0.389 4.738 4.350 -0.000 0.000 0.284 81 T C 0.726 175.425 174.700 -0.001 0.000 1.041 81 T CA -0.649 61.452 62.100 0.001 0.000 1.007 81 T CB 1.361 70.233 68.868 0.006 0.000 1.220 81 T HN -0.037 nan 8.240 nan 0.000 0.552 82 L N 0.906 122.127 121.223 -0.003 0.000 2.693 82 L HA 0.228 4.568 4.340 -0.000 0.000 0.235 82 L C 1.316 178.184 176.870 -0.003 0.000 1.127 82 L CA 0.088 54.923 54.840 -0.007 0.000 0.914 82 L CB 0.248 42.301 42.059 -0.010 0.000 1.193 82 L HN 0.788 nan 8.230 nan 0.000 0.502 83 T N -4.339 110.218 114.554 0.005 0.000 3.355 83 T HA 0.152 4.502 4.350 -0.000 0.000 0.276 83 T C 0.391 175.105 174.700 0.023 0.000 1.003 83 T CA -0.318 61.787 62.100 0.009 0.000 0.943 83 T CB 0.317 69.188 68.868 0.006 0.000 1.158 83 T HN 0.004 nan 8.240 nan 0.000 0.513 84 S N 0.593 116.316 115.700 0.038 0.000 2.563 84 S HA 0.171 4.641 4.470 -0.000 0.000 0.294 84 S C 0.997 175.651 174.600 0.090 0.000 1.279 84 S CA 0.235 58.482 58.200 0.079 0.000 1.069 84 S CB 0.538 63.823 63.200 0.142 0.000 0.828 84 S HN 0.557 nan 8.310 nan 0.000 0.497 85 T N 3.882 118.479 114.554 0.073 0.000 3.058 85 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 85 T C 0.643 175.362 174.700 0.032 0.000 0.974 85 T CA -0.457 61.676 62.100 0.055 0.000 0.893 85 T CB -0.014 68.868 68.868 0.023 0.000 1.138 85 T HN 0.829 nan 8.240 nan 0.000 0.529 86 R N 1.112 121.608 120.500 -0.007 0.000 2.738 86 R HA 0.310 4.650 4.340 -0.000 0.000 0.275 86 R C -0.438 175.751 176.300 -0.184 0.000 1.121 86 R CA -0.424 55.593 56.100 -0.138 0.000 1.207 86 R CB 0.231 30.372 30.300 -0.265 0.000 1.141 86 R HN -0.000 nan 8.270 nan 0.000 0.571 87 N N 0.370 118.935 118.700 -0.224 0.000 2.455 87 N HA 0.171 4.911 4.740 -0.000 0.000 0.280 87 N C -1.296 174.041 175.510 -0.287 0.000 1.055 87 N CA -0.084 52.887 53.050 -0.132 0.000 0.961 87 N CB 0.957 39.420 38.487 -0.040 0.000 1.121 87 N HN 0.393 nan 8.380 nan 0.000 0.476 88 Y N 0.076 120.391 120.300 0.027 0.000 2.487 88 Y HA 0.399 4.949 4.550 -0.000 0.000 0.337 88 Y C 0.781 176.704 175.900 0.039 0.000 1.076 88 Y CA -0.389 57.728 58.100 0.028 0.000 1.115 88 Y CB 1.940 40.392 38.460 -0.012 0.000 1.235 88 Y HN 0.264 nan 8.280 nan 0.000 0.468 89 T N 0.694 115.375 114.554 0.212 0.000 2.906 89 T HA 0.123 4.473 4.350 -0.000 0.000 0.295 89 T C 0.463 175.284 174.700 0.200 0.000 1.075 89 T CA -0.760 61.441 62.100 0.168 0.000 1.005 89 T CB 1.961 70.920 68.868 0.152 0.000 1.136 89 T HN 0.558 nan 8.240 nan 0.000 0.498 90 Q N 0.404 120.323 119.800 0.197 0.000 2.170 90 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 90 Q C 1.643 177.900 176.000 0.428 0.000 0.976 90 Q CA 1.523 57.501 55.803 0.290 0.000 0.858 90 Q CB -0.295 28.612 28.738 0.282 0.000 0.907 90 Q HN 0.674 nan 8.270 nan 0.000 0.433 91 F N 1.320 121.363 119.950 0.155 0.000 2.084 91 F HA -0.138 4.389 4.527 -0.000 0.000 0.296 91 F C 1.401 177.359 175.800 0.263 0.000 1.111 91 F CA 2.110 60.194 58.000 0.140 0.000 1.224 91 F CB -0.629 38.287 39.000 -0.141 0.000 0.991 91 F HN 0.315 nan 8.300 nan 0.000 0.471 92 D N -1.708 118.594 120.400 -0.164 0.000 2.317 92 D HA -0.181 4.459 4.640 -0.000 0.000 0.211 92 D C 1.962 178.344 176.300 0.138 0.000 0.966 92 D CA 0.779 54.607 54.000 -0.286 0.000 0.876 92 D CB -1.092 39.587 40.800 -0.203 0.000 0.927 92 D HN 0.428 nan 8.370 nan 0.000 0.519 93 Y N 0.465 120.805 120.300 0.066 0.000 2.130 93 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 93 Y C 1.277 177.173 175.900 -0.006 0.000 1.124 93 Y CA 1.273 59.367 58.100 -0.010 0.000 1.118 93 Y CB -0.481 37.829 38.460 -0.250 0.000 0.994 93 Y HN -0.091 nan 8.280 nan 0.000 0.497 94 Y N -1.385 118.990 120.300 0.125 0.000 2.561 94 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 94 Y C 2.151 177.982 175.900 -0.115 0.000 1.141 94 Y CA 0.734 58.847 58.100 0.021 0.000 1.303 94 Y CB -1.150 37.463 38.460 0.256 0.000 1.015 94 Y HN 0.306 nan 8.280 nan 0.000 0.547 95 Y N -0.696 119.496 120.300 -0.180 0.000 2.207 95 Y HA -0.339 4.211 4.550 -0.000 0.000 0.287 95 Y C 1.345 176.929 175.900 -0.526 0.000 1.156 95 Y CA 1.594 59.367 58.100 -0.546 0.000 1.182 95 Y CB -0.624 37.494 38.460 -0.570 0.000 0.979 95 Y HN 0.143 nan 8.280 nan 0.000 0.521 96 Y N -0.279 119.982 120.300 -0.064 0.000 2.619 96 Y HA -0.030 4.520 4.550 -0.000 0.000 0.308 96 Y C 1.386 177.163 175.900 -0.205 0.000 1.192 96 Y CA 0.574 58.606 58.100 -0.114 0.000 1.319 96 Y CB -0.211 38.181 38.460 -0.113 0.000 1.030 96 Y HN 0.176 nan 8.280 nan 0.000 0.517 97 L N -1.670 119.443 121.223 -0.183 0.000 2.664 97 L HA 0.147 4.487 4.340 -0.000 0.000 0.233 97 L C -0.638 175.873 176.870 -0.599 0.000 1.113 97 L CA -0.000 54.629 54.840 -0.351 0.000 0.896 97 L CB 0.138 41.958 42.059 -0.397 0.000 1.163 97 L HN 0.045 nan 8.230 nan 0.000 0.497 98 Y N -1.555 118.532 120.300 -0.354 0.000 2.598 98 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 98 Y C 0.776 176.480 175.900 -0.327 0.000 1.038 98 Y CA -0.664 57.263 58.100 -0.289 0.000 1.100 98 Y CB 1.664 39.918 38.460 -0.344 0.000 1.281 98 Y HN -0.244 nan 8.280 nan 0.000 0.488 99 A N 0.507 123.292 122.820 -0.058 0.000 2.140 99 A HA 0.416 4.736 4.320 -0.000 0.000 0.209 99 A C -0.471 176.730 177.584 -0.637 0.000 1.181 99 A CA 0.605 52.397 52.037 -0.408 0.000 0.824 99 A CB 0.049 18.712 19.000 -0.562 0.000 0.879 99 A HN 0.520 nan 8.150 nan 0.000 0.480 100 F N -1.302 118.696 119.950 0.079 0.000 2.629 100 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 100 F C -0.526 175.397 175.800 0.205 0.000 1.081 100 F CA -1.099 56.935 58.000 0.056 0.000 0.954 100 F CB 1.464 40.462 39.000 -0.004 0.000 1.337 100 F HN 0.389 nan 8.300 nan 0.000 0.474 101 W N 0.955 122.357 121.300 0.171 0.000 3.005 101 W HA 0.772 5.432 4.660 -0.000 0.000 0.343 101 W C -2.067 174.272 176.519 -0.300 0.000 1.243 101 W CA -1.220 56.090 57.345 -0.059 0.000 1.186 101 W CB 1.858 31.378 29.460 0.099 0.000 1.453 101 W HN 0.776 nan 8.180 nan 0.000 0.575 102 R N 1.417 121.603 120.500 -0.524 0.000 2.687 102 R HA 0.707 5.047 4.340 -0.000 0.000 0.265 102 R C -0.499 175.153 176.300 -1.080 0.000 1.048 102 R CA -0.253 55.267 56.100 -0.967 0.000 0.884 102 R CB 1.280 31.098 30.300 -0.805 0.000 1.258 102 R HN 1.604 nan 8.270 nan 0.000 0.469 103 G N 0.741 108.837 108.800 -1.174 0.000 2.347 103 G HA2 0.128 4.088 3.960 -0.000 0.000 0.477 103 G HA3 0.128 4.088 3.960 -0.000 0.000 0.477 103 G C -0.862 174.207 174.900 0.281 0.000 1.349 103 G CA -0.460 44.428 45.100 -0.354 0.000 1.000 103 G HN 1.084 nan 8.290 nan 0.000 0.605 104 S N -1.213 114.689 115.700 0.335 0.000 2.634 104 S HA 0.806 5.276 4.470 -0.000 0.000 0.261 104 S C 0.107 174.910 174.600 0.338 0.000 1.271 104 S CA 0.379 58.821 58.200 0.404 0.000 0.985 104 S CB 1.740 65.062 63.200 0.202 0.000 0.968 104 S HN 1.731 nan 8.310 nan 0.000 0.568 105 M N 0.500 120.173 119.600 0.120 0.000 2.378 105 M HA 0.492 4.972 4.480 -0.000 0.000 0.289 105 M C -1.455 174.743 176.300 -0.171 0.000 1.136 105 M CA -0.331 54.860 55.300 -0.181 0.000 0.917 105 M CB 2.142 34.457 32.600 -0.474 0.000 1.669 105 M HN 0.799 nan 8.290 nan 0.000 0.461 106 R N 4.195 124.577 120.500 -0.197 0.000 2.460 106 R HA 0.798 5.138 4.340 -0.000 0.000 0.303 106 R C -1.059 175.285 176.300 0.073 0.000 0.968 106 R CA -0.702 55.395 56.100 -0.006 0.000 0.889 106 R CB 1.366 31.751 30.300 0.142 0.000 1.123 106 R HN 0.573 nan 8.270 nan 0.000 0.455 107 I N 2.228 122.884 120.570 0.145 0.000 2.608 107 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 107 I C -0.262 175.955 176.117 0.167 0.000 1.049 107 I CA -0.831 60.584 61.300 0.192 0.000 1.063 107 I CB 1.965 40.118 38.000 0.255 0.000 1.248 107 I HN 0.539 nan 8.210 nan 0.000 0.424 108 K N 5.608 126.069 120.400 0.101 0.000 2.477 108 K HA 0.821 5.141 4.320 -0.000 0.000 0.255 108 K C -1.062 175.415 176.600 -0.204 0.000 0.952 108 K CA -0.810 55.429 56.287 -0.080 0.000 0.826 108 K CB 3.351 35.714 32.500 -0.228 0.000 1.331 108 K HN 0.649 nan 8.250 nan 0.000 0.437 109 M N -0.831 118.541 119.600 -0.379 0.000 2.465 109 M HA 0.545 5.025 4.480 -0.000 0.000 0.284 109 M C -1.975 173.976 176.300 -0.583 0.000 1.212 109 M CA -0.727 54.150 55.300 -0.704 0.000 0.910 109 M CB 1.977 33.735 32.600 -1.402 0.000 1.725 109 M HN 0.263 nan 8.290 nan 0.000 0.477 110 V N 1.660 121.237 119.914 -0.563 0.000 3.001 110 V HA 1.076 5.196 4.120 -0.000 0.000 0.314 110 V C -0.506 175.345 176.094 -0.405 0.000 1.099 110 V CA -0.135 61.926 62.300 -0.398 0.000 0.989 110 V CB 1.738 33.402 31.823 -0.265 0.000 1.040 110 V HN 1.251 nan 8.190 nan 0.000 0.434 111 A N 2.510 125.173 122.820 -0.262 0.000 2.589 111 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 111 A C -1.384 176.192 177.584 -0.014 0.000 1.062 111 A CA -0.600 51.364 52.037 -0.122 0.000 0.686 111 A CB 1.970 20.932 19.000 -0.064 0.000 1.282 111 A HN 0.778 nan 8.150 nan 0.000 0.404 112 E N -0.328 119.898 120.200 0.044 0.000 2.378 112 E HA 0.744 5.094 4.350 -0.000 0.000 0.265 112 E C -0.784 175.875 176.600 0.097 0.000 0.932 112 E CA -0.597 55.833 56.400 0.049 0.000 0.795 112 E CB 1.848 31.560 29.700 0.019 0.000 1.296 112 E HN 0.449 nan 8.360 nan 0.000 0.438 113 T N 1.156 115.760 114.554 0.083 0.000 2.859 113 T HA 0.511 4.861 4.350 -0.000 0.000 0.281 113 T C -1.289 173.433 174.700 0.037 0.000 1.005 113 T CA -0.543 61.596 62.100 0.066 0.000 1.025 113 T CB 0.843 69.805 68.868 0.156 0.000 0.977 113 T HN 0.331 nan 8.240 nan 0.000 0.458 114 Q N 1.909 121.702 119.800 -0.012 0.000 2.309 114 Q HA 0.267 4.607 4.340 -0.000 0.000 0.273 114 Q C -1.483 174.533 176.000 0.027 0.000 1.040 114 Q CA -0.655 55.160 55.803 0.020 0.000 0.834 114 Q CB 1.458 30.207 28.738 0.019 0.000 1.345 114 Q HN 0.506 nan 8.270 nan 0.000 0.414 115 D N 2.989 123.427 120.400 0.064 0.000 3.168 115 D HA 0.344 4.984 4.640 -0.000 0.000 0.255 115 D C 0.144 176.473 176.300 0.048 0.000 1.314 115 D CA 0.532 54.579 54.000 0.078 0.000 0.900 115 D CB 0.544 41.398 40.800 0.090 0.000 1.072 115 D HN 0.811 nan 8.370 nan 0.000 0.487 116 G N 0.035 108.856 108.800 0.034 0.000 2.459 116 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.685 116 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.685 116 G C -0.196 174.717 174.900 0.022 0.000 1.303 116 G CA -1.146 43.969 45.100 0.026 0.000 0.907 116 G HN 0.042 nan 8.290 nan 0.000 0.632 117 T N 0.797 115.362 114.554 0.018 0.000 2.928 117 T HA 0.453 4.803 4.350 -0.000 0.000 0.305 117 T C 1.843 176.552 174.700 0.015 0.000 1.035 117 T CA 2.170 64.280 62.100 0.016 0.000 1.145 117 T CB 0.787 69.663 68.868 0.014 0.000 0.963 117 T HN 2.491 nan 8.240 nan 0.000 0.545 118 G N 2.643 111.451 108.800 0.014 0.000 2.189 118 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 118 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 118 G C 0.448 175.356 174.900 0.014 0.000 0.975 118 G CA 0.704 45.811 45.100 0.012 0.000 0.644 118 G HN 1.159 nan 8.290 nan 0.000 0.537 119 T N -1.189 113.376 114.554 0.018 0.000 2.902 119 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 119 T C -2.217 172.496 174.700 0.022 0.000 0.992 119 T CA -1.500 60.613 62.100 0.021 0.000 1.015 119 T CB 2.013 70.897 68.868 0.026 0.000 1.044 119 T HN 0.033 nan 8.240 nan 0.000 0.520 120 P HA 0.144 nan 4.420 nan 0.000 0.263 120 P C -0.347 176.970 177.300 0.029 0.000 1.175 120 P CA 0.100 63.214 63.100 0.023 0.000 0.761 120 P CB 0.322 32.037 31.700 0.024 0.000 0.794 121 R N 2.770 123.284 120.500 0.023 0.000 2.589 121 R HA 0.515 4.855 4.340 -0.000 0.000 0.293 121 R C -0.179 176.137 176.300 0.025 0.000 0.963 121 R CA -0.796 55.319 56.100 0.026 0.000 0.905 121 R CB 1.841 32.151 30.300 0.017 0.000 1.144 121 R HN 0.406 nan 8.270 nan 0.000 0.459 122 K N 1.638 122.059 120.400 0.036 0.000 2.427 122 K HA 0.210 4.530 4.320 -0.000 0.000 0.252 122 K C -0.934 175.680 176.600 0.023 0.000 0.931 122 K CA -0.903 55.403 56.287 0.031 0.000 0.793 122 K CB 2.624 35.153 32.500 0.048 0.000 1.211 122 K HN 0.322 nan 8.250 nan 0.000 0.426 123 K N 2.066 122.464 120.400 -0.003 0.000 2.530 123 K HA -0.050 4.270 4.320 -0.000 0.000 0.280 123 K C -0.209 176.359 176.600 -0.053 0.000 1.004 123 K CA 0.341 56.609 56.287 -0.031 0.000 1.071 123 K CB 0.272 32.746 32.500 -0.043 0.000 0.876 123 K HN 0.694 nan 8.250 nan 0.000 0.487 124 T N 1.747 116.239 114.554 -0.103 0.000 2.831 124 T HA -0.065 4.285 4.350 -0.000 0.000 0.291 124 T C 0.424 174.847 174.700 -0.461 0.000 0.981 124 T CA -0.202 61.680 62.100 -0.363 0.000 1.174 124 T CB 0.140 68.708 68.868 -0.500 0.000 0.929 124 T HN 0.713 nan 8.240 nan 0.000 0.532 125 N N 3.663 122.165 118.700 -0.331 0.000 3.271 125 N HA 0.415 5.155 4.740 -0.000 0.000 0.303 125 N C -1.080 174.456 175.510 0.043 0.000 1.415 125 N CA -0.864 52.129 53.050 -0.096 0.000 1.159 125 N CB -0.003 38.517 38.487 0.054 0.000 1.432 125 N HN 0.695 nan 8.380 nan 0.000 0.521 126 F N -2.227 117.775 119.950 0.086 0.000 2.842 126 F HA 0.329 4.856 4.527 -0.000 0.000 0.319 126 F C -0.426 175.422 175.800 0.079 0.000 1.159 126 F CA -1.319 56.708 58.000 0.045 0.000 0.902 126 F CB 0.183 39.169 39.000 -0.024 0.000 1.311 126 F HN -0.159 nan 8.300 nan 0.000 0.453 127 T N -2.297 112.475 114.554 0.364 0.000 2.899 127 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 127 T C -1.377 173.548 174.700 0.376 0.000 1.004 127 T CA -0.256 62.041 62.100 0.329 0.000 1.043 127 T CB 1.065 70.086 68.868 0.254 0.000 1.013 127 T HN 0.584 nan 8.240 nan 0.000 0.518 128 W N 0.588 122.064 121.300 0.292 0.000 2.632 128 W HA 0.616 5.276 4.660 -0.000 0.000 0.328 128 W C -1.186 175.487 176.519 0.257 0.000 1.044 128 W CA -1.259 56.302 57.345 0.359 0.000 1.225 128 W CB 1.400 31.040 29.460 0.300 0.000 1.396 128 W HN 0.501 nan 8.180 nan 0.000 0.499 129 F N 3.046 123.186 119.950 0.317 0.000 2.385 129 F HA 0.480 5.006 4.527 -0.000 0.000 0.360 129 F C 0.036 175.924 175.800 0.147 0.000 1.122 129 F CA -1.123 56.984 58.000 0.178 0.000 1.090 129 F CB 0.789 39.854 39.000 0.108 0.000 1.150 129 F HN -0.188 nan 8.300 nan 0.000 0.472 130 V N 5.571 125.536 119.914 0.084 0.000 2.370 130 V HA 0.562 4.682 4.120 -0.000 0.000 0.283 130 V C -0.100 175.920 176.094 -0.124 0.000 1.023 130 V CA -0.833 61.378 62.300 -0.149 0.000 0.857 130 V CB 1.439 33.073 31.823 -0.315 0.000 0.985 130 V HN 0.638 nan 8.190 nan 0.000 0.443 131 R N 4.214 124.644 120.500 -0.116 0.000 2.803 131 R HA 0.759 5.099 4.340 -0.000 0.000 0.276 131 R C -0.801 175.397 176.300 -0.170 0.000 0.978 131 R CA -0.752 55.261 56.100 -0.144 0.000 0.939 131 R CB 2.628 32.866 30.300 -0.103 0.000 1.179 131 R HN 0.703 nan 8.270 nan 0.000 0.472 132 M N 2.663 122.094 119.600 -0.282 0.000 2.321 132 M HA 0.478 4.958 4.480 -0.000 0.000 0.315 132 M C -1.793 174.344 176.300 -0.271 0.000 1.052 132 M CA -0.521 54.701 55.300 -0.129 0.000 0.936 132 M CB 1.218 33.796 32.600 -0.038 0.000 1.639 132 M HN 0.489 nan 8.290 nan 0.000 0.433 133 F N 3.638 123.691 119.950 0.171 0.000 2.495 133 F HA 0.500 5.027 4.527 -0.000 0.000 0.327 133 F C 0.663 176.689 175.800 0.376 0.000 1.103 133 F CA -0.450 57.696 58.000 0.243 0.000 0.949 133 F CB 1.458 40.590 39.000 0.219 0.000 1.142 133 F HN 0.647 nan 8.300 nan 0.000 0.457 134 N N -0.180 118.761 118.700 0.401 0.000 2.430 134 N HA -0.027 4.712 4.740 -0.000 0.000 0.235 134 N C 0.106 175.538 175.510 -0.130 0.000 1.108 134 N CA 0.232 53.389 53.050 0.178 0.000 0.834 134 N CB 0.333 38.948 38.487 0.214 0.000 1.430 134 N HN 0.510 nan 8.380 nan 0.000 0.463 135 S N 1.659 117.345 115.700 -0.023 0.000 2.549 135 S HA 0.212 4.682 4.470 -0.000 0.000 0.283 135 S C 0.684 175.149 174.600 -0.226 0.000 1.320 135 S CA -0.384 57.749 58.200 -0.112 0.000 1.058 135 S CB 0.390 63.585 63.200 -0.009 0.000 0.882 135 S HN 0.169 nan 8.310 nan 0.000 0.498 136 L N 2.801 123.851 121.223 -0.289 0.000 2.672 136 L HA 0.168 4.508 4.340 -0.000 0.000 0.238 136 L C 0.995 177.832 176.870 -0.055 0.000 1.392 136 L CA -0.084 54.593 54.840 -0.272 0.000 1.238 136 L CB -1.064 40.852 42.059 -0.239 0.000 1.548 136 L HN 0.776 nan 8.230 nan 0.000 0.423 137 Q N -0.756 119.057 119.800 0.022 0.000 3.018 137 Q HA 0.178 4.518 4.340 -0.000 0.000 0.209 137 Q C 0.324 176.379 176.000 0.092 0.000 1.036 137 Q CA -0.889 54.946 55.803 0.054 0.000 0.886 137 Q CB 0.708 29.475 28.738 0.048 0.000 2.058 137 Q HN 0.151 nan 8.270 nan 0.000 0.452 138 D N 0.226 120.668 120.400 0.071 0.000 2.106 138 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 138 D C 1.849 178.179 176.300 0.050 0.000 0.997 138 D CA 1.856 55.891 54.000 0.057 0.000 0.834 138 D CB -0.118 40.708 40.800 0.043 0.000 0.956 138 D HN 0.175 nan 8.370 nan 0.000 0.448 139 S N -0.562 115.177 115.700 0.064 0.000 2.356 139 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 139 S C 1.700 176.246 174.600 -0.089 0.000 1.032 139 S CA 0.566 58.751 58.200 -0.024 0.000 1.005 139 S CB -0.445 62.785 63.200 0.049 0.000 0.867 139 S HN 0.247 nan 8.310 nan 0.000 0.449 140 F N 2.902 122.799 119.950 -0.088 0.000 2.102 140 F HA -0.121 4.405 4.527 -0.000 0.000 0.298 140 F C 2.286 178.043 175.800 -0.072 0.000 1.105 140 F CA 1.531 59.480 58.000 -0.085 0.000 1.239 140 F CB -0.457 38.524 39.000 -0.031 0.000 0.991 140 F HN 0.226 nan 8.300 nan 0.000 0.474 141 N N -0.204 118.620 118.700 0.207 0.000 2.166 141 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 141 N C 1.870 177.389 175.510 0.015 0.000 1.019 141 N CA 1.514 54.644 53.050 0.133 0.000 0.856 141 N CB -0.187 38.371 38.487 0.119 0.000 0.993 141 N HN 0.414 nan 8.380 nan 0.000 0.426 142 S N 0.063 115.744 115.700 -0.032 0.000 2.515 142 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 142 S C 1.887 176.418 174.600 -0.114 0.000 0.987 142 S CA 0.297 58.459 58.200 -0.063 0.000 0.936 142 S CB -0.182 62.977 63.200 -0.067 0.000 0.766 142 S HN 0.313 nan 8.310 nan 0.000 0.528 143 L N 0.412 121.520 121.223 -0.192 0.000 2.477 143 L HA 0.404 4.744 4.340 -0.000 0.000 0.220 143 L C 0.554 177.315 176.870 -0.181 0.000 1.106 143 L CA 0.012 54.709 54.840 -0.238 0.000 0.851 143 L CB -0.163 41.655 42.059 -0.402 0.000 0.994 143 L HN 0.267 nan 8.230 nan 0.000 0.462 144 I N 0.093 120.578 120.570 -0.142 0.000 2.598 144 I HA -0.072 4.098 4.170 -0.000 0.000 0.284 144 I C 0.566 176.683 176.117 0.001 0.000 1.140 144 I CA 0.635 61.910 61.300 -0.040 0.000 1.420 144 I CB 0.773 38.816 38.000 0.072 0.000 1.387 144 I HN -0.033 nan 8.210 nan 0.000 0.553 145 S N 4.067 119.778 115.700 0.017 0.000 2.312 145 S HA 0.167 4.637 4.470 -0.000 0.000 0.173 145 S C 0.860 175.481 174.600 0.036 0.000 1.488 145 S CA -0.612 57.600 58.200 0.019 0.000 1.239 145 S CB 0.622 63.824 63.200 0.003 0.000 1.215 145 S HN 0.745 nan 8.310 nan 0.000 0.438 146 T N 2.228 116.810 114.554 0.048 0.000 2.751 146 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 146 T C 1.941 176.663 174.700 0.036 0.000 1.045 146 T CA 2.281 64.412 62.100 0.050 0.000 1.142 146 T CB -0.270 68.627 68.868 0.049 0.000 0.851 146 T HN 0.819 nan 8.240 nan 0.000 0.474 147 S N 0.890 116.606 115.700 0.025 0.000 2.593 147 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 147 S C 1.016 175.623 174.600 0.011 0.000 0.966 147 S CA -0.085 58.125 58.200 0.017 0.000 0.914 147 S CB -0.211 62.996 63.200 0.013 0.000 0.776 147 S HN 0.525 nan 8.310 nan 0.000 0.523 148 S N 1.042 116.750 115.700 0.013 0.000 2.632 148 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 148 S C 0.182 174.780 174.600 -0.002 0.000 1.260 148 S CA -0.643 57.559 58.200 0.003 0.000 1.010 148 S CB 1.189 64.392 63.200 0.004 0.000 0.965 148 S HN 0.225 nan 8.310 nan 0.000 0.534 149 S N 0.525 116.209 115.700 -0.027 0.000 2.634 149 S HA 0.485 4.955 4.470 -0.000 0.000 0.261 149 S C 1.554 176.115 174.600 -0.065 0.000 1.271 149 S CA -0.193 57.975 58.200 -0.054 0.000 0.985 149 S CB 0.347 63.488 63.200 -0.099 0.000 0.968 149 S HN 1.038 nan 8.310 nan 0.000 0.568 150 A N 0.247 123.011 122.820 -0.094 0.000 2.209 150 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 150 A C 0.309 177.738 177.584 -0.259 0.000 1.158 150 A CA 0.507 52.502 52.037 -0.070 0.000 0.742 150 A CB -0.155 18.886 19.000 0.068 0.000 0.790 150 A HN 0.452 nan 8.150 nan 0.000 0.472 151 V N -0.193 119.498 119.914 -0.372 0.000 2.498 151 V HA 0.443 4.563 4.120 -0.000 0.000 0.283 151 V C -0.263 175.692 176.094 -0.232 0.000 1.015 151 V CA -0.208 61.801 62.300 -0.485 0.000 0.867 151 V CB 1.234 32.570 31.823 -0.811 0.000 1.025 151 V HN 0.307 nan 8.190 nan 0.000 0.441 152 T N 2.714 117.223 114.554 -0.075 0.000 2.831 152 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 152 T C -0.602 174.188 174.700 0.150 0.000 1.070 152 T CA -0.168 61.951 62.100 0.032 0.000 1.010 152 T CB 2.239 71.110 68.868 0.005 0.000 1.264 152 T HN 0.539 nan 8.240 nan 0.000 0.532 153 T N 1.935 116.545 114.554 0.095 0.000 2.841 153 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 153 T C -0.819 173.880 174.700 -0.003 0.000 1.000 153 T CA -0.608 61.513 62.100 0.035 0.000 0.977 153 T CB 1.406 70.269 68.868 -0.009 0.000 0.979 153 T HN 0.956 nan 8.240 nan 0.000 0.446 154 T N -1.422 113.120 114.554 -0.021 0.000 2.718 154 T HA 0.534 4.884 4.350 -0.000 0.000 0.306 154 T C -1.195 173.486 174.700 -0.031 0.000 1.485 154 T CA -0.762 61.324 62.100 -0.023 0.000 0.997 154 T CB 0.676 69.535 68.868 -0.014 0.000 1.504 154 T HN 0.290 nan 8.240 nan 0.000 0.497 155 V N 2.264 122.159 119.914 -0.031 0.000 2.348 155 V HA 0.344 4.464 4.120 -0.000 0.000 0.270 155 V C 0.413 176.489 176.094 -0.030 0.000 1.037 155 V CA -0.788 61.492 62.300 -0.033 0.000 0.872 155 V CB 0.456 32.258 31.823 -0.035 0.000 1.002 155 V HN 0.702 nan 8.190 nan 0.000 0.464 156 L N 7.615 128.824 121.223 -0.022 0.000 2.490 156 L HA 0.188 4.528 4.340 -0.000 0.000 0.274 156 L C -1.799 175.047 176.870 -0.040 0.000 1.201 156 L CA -1.145 53.676 54.840 -0.031 0.000 0.869 156 L CB 0.058 42.115 42.059 -0.004 0.000 1.123 156 L HN 0.440 nan 8.230 nan 0.000 0.484 157 P HA 0.110 nan 4.420 nan 0.000 0.274 157 P C -0.701 176.576 177.300 -0.039 0.000 1.256 157 P CA -0.573 62.498 63.100 -0.049 0.000 0.795 157 P CB 0.596 32.259 31.700 -0.063 0.000 1.038 158 S N -0.660 115.024 115.700 -0.026 0.000 2.592 158 S HA 0.485 4.955 4.470 -0.000 0.000 0.271 158 S C 1.012 175.608 174.600 -0.007 0.000 1.326 158 S CA 0.122 58.315 58.200 -0.012 0.000 1.024 158 S CB 0.262 63.457 63.200 -0.009 0.000 0.921 158 S HN 1.006 nan 8.310 nan 0.000 0.527 159 G N 0.656 109.465 108.800 0.013 0.000 2.132 159 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 159 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 159 G C 0.291 175.216 174.900 0.042 0.000 1.000 159 G CA 0.342 45.459 45.100 0.028 0.000 0.693 159 G HN 0.831 nan 8.290 nan 0.000 0.515 160 T N -0.145 114.439 114.554 0.050 0.000 3.447 160 T HA 0.268 4.618 4.350 -0.000 0.000 0.218 160 T C 2.397 177.278 174.700 0.302 0.000 0.972 160 T CA 0.799 62.946 62.100 0.078 0.000 1.264 160 T CB -0.071 68.735 68.868 -0.103 0.000 1.284 160 T HN 0.739 nan 8.240 nan 0.000 0.361 161 I N 1.818 122.516 120.570 0.214 0.000 3.001 161 I HA 0.063 4.233 4.170 -0.000 0.000 0.268 161 I C 1.531 177.725 176.117 0.129 0.000 1.267 161 I CA 1.041 62.465 61.300 0.206 0.000 1.472 161 I CB -0.405 37.667 38.000 0.119 0.000 1.089 161 I HN 0.219 nan 8.210 nan 0.000 0.468 162 N N 0.848 119.609 118.700 0.103 0.000 2.280 162 N HA 0.011 4.751 4.740 -0.000 0.000 0.192 162 N C 1.204 176.762 175.510 0.081 0.000 1.109 162 N CA 0.214 53.306 53.050 0.069 0.000 0.855 162 N CB 0.136 38.648 38.487 0.042 0.000 0.974 162 N HN 0.334 nan 8.380 nan 0.000 0.482 163 M N 0.126 119.797 119.600 0.118 0.000 2.495 163 M HA 0.253 4.733 4.480 -0.000 0.000 0.237 163 M C 0.719 177.072 176.300 0.088 0.000 1.131 163 M CA 0.162 55.528 55.300 0.110 0.000 1.032 163 M CB -0.821 31.869 32.600 0.150 0.000 1.513 163 M HN 0.319 nan 8.290 nan 0.000 0.488 164 G N 3.024 111.869 108.800 0.075 0.000 2.326 164 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.286 164 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.286 164 G C -1.815 173.085 174.900 0.000 0.000 1.096 164 G CA -0.251 44.874 45.100 0.041 0.000 1.003 164 G HN 0.368 nan 8.290 nan 0.000 0.503 165 P HA 0.560 nan 4.420 nan 0.000 0.302 165 P C 0.468 177.681 177.300 -0.146 0.000 1.307 165 P CA -0.261 62.735 63.100 -0.174 0.000 0.754 165 P CB 0.694 32.066 31.700 -0.545 0.000 1.298 166 S N -0.646 114.966 115.700 -0.148 0.000 2.546 166 S HA 0.155 4.625 4.470 -0.000 0.000 0.290 166 S C -0.312 174.217 174.600 -0.119 0.000 1.262 166 S CA 0.211 58.356 58.200 -0.092 0.000 1.083 166 S CB -1.346 61.817 63.200 -0.063 0.000 0.859 166 S HN 0.426 nan 8.310 nan 0.000 0.495 167 T N 6.501 121.012 114.554 -0.073 0.000 2.879 167 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 167 T C -1.132 173.521 174.700 -0.078 0.000 0.993 167 T CA -0.766 61.297 62.100 -0.062 0.000 0.975 167 T CB 1.520 70.387 68.868 -0.002 0.000 0.981 167 T HN 0.602 nan 8.240 nan 0.000 0.439 168 Q N 2.355 122.094 119.800 -0.102 0.000 2.325 168 Q HA 0.485 4.825 4.340 -0.000 0.000 0.270 168 Q C -0.906 174.988 176.000 -0.177 0.000 1.020 168 Q CA -0.609 55.123 55.803 -0.117 0.000 0.785 168 Q CB 2.772 31.459 28.738 -0.085 0.000 1.259 168 Q HN 0.478 nan 8.270 nan 0.000 0.452 169 V N 4.777 124.537 119.914 -0.255 0.000 2.383 169 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 169 V C 0.154 176.155 176.094 -0.155 0.000 1.036 169 V CA -0.410 61.663 62.300 -0.378 0.000 0.889 169 V CB 1.044 32.491 31.823 -0.626 0.000 0.985 169 V HN 0.587 nan 8.190 nan 0.000 0.459 170 I N 3.776 124.322 120.570 -0.040 0.000 2.406 170 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 170 I C -0.539 175.637 176.117 0.098 0.000 0.999 170 I CA -0.409 60.908 61.300 0.029 0.000 1.124 170 I CB 1.981 40.010 38.000 0.047 0.000 1.289 170 I HN 0.475 nan 8.210 nan 0.000 0.441 171 D N 8.442 128.876 120.400 0.057 0.000 2.412 171 D HA 0.278 4.917 4.640 -0.000 0.000 0.224 171 D C -1.901 174.426 176.300 0.046 0.000 1.093 171 D CA -2.093 51.952 54.000 0.074 0.000 0.850 171 D CB 2.050 42.877 40.800 0.045 0.000 1.046 171 D HN 0.169 nan 8.370 nan 0.000 0.507 172 P HA -0.111 nan 4.420 nan 0.000 0.217 172 P C 1.340 178.628 177.300 -0.020 0.000 1.150 172 P CA 1.339 64.437 63.100 -0.004 0.000 0.832 172 P CB 0.022 31.716 31.700 -0.010 0.000 0.787 173 T N -4.025 110.523 114.554 -0.009 0.000 2.996 173 T HA -0.061 4.289 4.350 -0.000 0.000 0.271 173 T C 1.511 176.205 174.700 -0.009 0.000 1.126 173 T CA 0.947 63.040 62.100 -0.012 0.000 1.103 173 T CB -0.893 67.975 68.868 0.000 0.000 0.870 173 T HN -0.063 nan 8.240 nan 0.000 0.528 174 V N -0.179 119.730 119.914 -0.008 0.000 3.371 174 V HA 0.225 4.344 4.120 -0.000 0.000 0.246 174 V C 2.197 178.279 176.094 -0.020 0.000 1.303 174 V CA 0.294 62.588 62.300 -0.010 0.000 1.156 174 V CB 0.638 32.459 31.823 -0.002 0.000 0.929 174 V HN 0.396 nan 8.190 nan 0.000 0.459 175 E N -0.058 120.128 120.200 -0.024 0.000 2.340 175 E HA 0.297 4.647 4.350 -0.000 0.000 0.194 175 E C 1.535 178.103 176.600 -0.054 0.000 0.996 175 E CA 0.786 57.164 56.400 -0.036 0.000 0.869 175 E CB 0.717 30.396 29.700 -0.034 0.000 0.835 175 E HN 0.570 nan 8.360 nan 0.000 0.493 176 G N 1.381 110.146 108.800 -0.059 0.000 2.972 176 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 176 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 176 G C -0.180 174.656 174.900 -0.108 0.000 1.506 176 G CA -0.141 44.912 45.100 -0.078 0.000 1.016 176 G HN 0.073 nan 8.290 nan 0.000 0.563 177 L N 1.447 122.593 121.223 -0.128 0.000 2.439 177 L HA 0.635 4.975 4.340 -0.000 0.000 0.261 177 L C 0.917 177.696 176.870 -0.153 0.000 1.153 177 L CA -0.243 54.495 54.840 -0.169 0.000 0.808 177 L CB 1.039 42.983 42.059 -0.192 0.000 1.126 177 L HN 0.480 nan 8.230 nan 0.000 0.460 178 I N 1.602 122.061 120.570 -0.186 0.000 2.325 178 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 178 I C -0.217 175.851 176.117 -0.082 0.000 1.019 178 I CA -0.064 61.164 61.300 -0.119 0.000 1.302 178 I CB 0.471 38.384 38.000 -0.145 0.000 1.401 178 I HN 0.579 nan 8.210 nan 0.000 0.485 179 E N 6.577 126.749 120.200 -0.046 0.000 2.216 179 E HA 0.527 4.877 4.350 -0.000 0.000 0.260 179 E C -1.214 175.392 176.600 0.011 0.000 0.880 179 E CA -0.597 55.781 56.400 -0.036 0.000 0.765 179 E CB 2.484 32.135 29.700 -0.081 0.000 1.174 179 E HN 0.414 nan 8.360 nan 0.000 0.417 180 V N -0.193 119.754 119.914 0.056 0.000 3.007 180 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 180 V C -0.764 175.361 176.094 0.052 0.000 1.120 180 V CA -0.901 61.427 62.300 0.047 0.000 0.980 180 V CB 2.177 34.031 31.823 0.052 0.000 1.033 180 V HN 0.704 nan 8.190 nan 0.000 0.429 181 E N 1.519 121.732 120.200 0.022 0.000 2.224 181 E HA 0.676 5.026 4.350 -0.000 0.000 0.265 181 E C -1.838 174.757 176.600 -0.008 0.000 0.878 181 E CA -0.723 55.686 56.400 0.014 0.000 0.759 181 E CB 2.459 32.170 29.700 0.018 0.000 1.164 181 E HN 0.727 nan 8.360 nan 0.000 0.414 182 V N 6.760 126.668 119.914 -0.011 0.000 2.427 182 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 182 V C -1.888 174.255 176.094 0.083 0.000 1.034 182 V CA -1.594 60.707 62.300 0.000 0.000 0.893 182 V CB 1.427 33.234 31.823 -0.028 0.000 0.982 182 V HN 0.688 nan 8.190 nan 0.000 0.452 183 P HA 0.048 nan 4.420 nan 0.000 0.275 183 P C 0.052 177.547 177.300 0.325 0.000 1.266 183 P CA -0.147 62.974 63.100 0.034 0.000 0.793 183 P CB 1.061 32.553 31.700 -0.347 0.000 1.074 184 Y N 0.762 121.173 120.300 0.186 0.000 2.200 184 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 184 Y C 0.768 176.784 175.900 0.193 0.000 1.137 184 Y CA 0.793 58.997 58.100 0.174 0.000 1.163 184 Y CB -1.363 37.150 38.460 0.089 0.000 0.988 184 Y HN 0.168 nan 8.280 nan 0.000 0.518 185 Y N 1.713 122.047 120.300 0.056 0.000 2.958 185 Y HA -0.305 4.245 4.550 -0.000 0.000 0.212 185 Y C 0.461 176.203 175.900 -0.262 0.000 1.168 185 Y CA 0.824 58.887 58.100 -0.062 0.000 0.896 185 Y CB -1.860 36.621 38.460 0.035 0.000 1.183 185 Y HN 0.358 nan 8.280 nan 0.000 0.476 186 N N 0.078 118.534 118.700 -0.406 0.000 2.443 186 N HA 0.319 5.059 4.740 -0.000 0.000 0.293 186 N C 1.144 176.456 175.510 -0.330 0.000 1.159 186 N CA -0.522 52.178 53.050 -0.583 0.000 0.904 186 N CB 0.970 38.629 38.487 -1.380 0.000 1.214 186 N HN 0.346 nan 8.380 nan 0.000 0.513 187 I N 0.497 120.917 120.570 -0.249 0.000 3.001 187 I HA -0.044 4.126 4.170 -0.000 0.000 0.268 187 I C 0.462 176.512 176.117 -0.113 0.000 1.267 187 I CA 0.684 61.894 61.300 -0.151 0.000 1.472 187 I CB 0.041 37.975 38.000 -0.111 0.000 1.089 187 I HN 0.346 nan 8.210 nan 0.000 0.468 188 S N -1.708 113.909 115.700 -0.138 0.000 2.790 188 S HA 0.223 4.693 4.470 -0.000 0.000 0.292 188 S C 0.588 175.196 174.600 0.013 0.000 1.197 188 S CA -0.467 57.713 58.200 -0.035 0.000 0.851 188 S CB 0.637 63.818 63.200 -0.032 0.000 1.217 188 S HN 0.431 nan 8.310 nan 0.000 0.526 189 H N 1.257 120.321 119.070 -0.011 0.000 2.548 189 H HA 0.379 4.935 4.556 -0.000 0.000 0.265 189 H C 0.490 175.852 175.328 0.058 0.000 0.969 189 H CA 0.536 56.625 56.048 0.069 0.000 1.155 189 H CB -0.376 29.387 29.762 0.001 0.000 1.394 189 H HN 0.535 nan 8.280 nan 0.000 0.570 190 I N -1.640 118.671 120.570 -0.431 0.000 3.006 190 I HA 0.538 4.708 4.170 -0.000 0.000 0.306 190 I C -1.079 174.873 176.117 -0.276 0.000 1.250 190 I CA -1.155 59.911 61.300 -0.391 0.000 0.996 190 I CB 2.828 40.485 38.000 -0.572 0.000 1.261 190 I HN -0.019 nan 8.210 nan 0.000 0.442 191 T N 1.772 116.111 114.554 -0.358 0.000 2.886 191 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 191 T C -2.981 171.612 174.700 -0.179 0.000 1.012 191 T CA -2.017 59.873 62.100 -0.350 0.000 0.982 191 T CB 2.102 70.548 68.868 -0.704 0.000 1.018 191 T HN 0.493 nan 8.240 nan 0.000 0.451 192 P HA 0.264 nan 4.420 nan 0.000 0.265 192 P C -0.345 176.909 177.300 -0.077 0.000 1.193 192 P CA -0.244 62.712 63.100 -0.240 0.000 0.765 192 P CB 0.295 31.844 31.700 -0.252 0.000 0.823 193 A N 3.898 126.633 122.820 -0.142 0.000 3.051 193 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 193 A C 0.640 178.280 177.584 0.093 0.000 1.785 193 A CA -0.351 51.725 52.037 0.065 0.000 1.420 193 A CB -1.473 17.288 19.000 -0.398 0.000 1.063 193 A HN 0.482 nan 8.150 nan 0.000 0.630 194 V N -1.344 118.664 119.914 0.156 0.000 3.185 194 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 194 V C 0.308 176.509 176.094 0.178 0.000 1.090 194 V CA -0.140 62.200 62.300 0.067 0.000 1.107 194 V CB 1.100 32.883 31.823 -0.067 0.000 1.061 194 V HN 0.360 nan 8.190 nan 0.000 0.480 195 T N 3.448 118.059 114.554 0.095 0.000 2.893 195 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 195 T C -0.736 174.004 174.700 0.067 0.000 1.027 195 T CA -0.394 61.751 62.100 0.075 0.000 0.988 195 T CB 1.251 70.180 68.868 0.102 0.000 1.043 195 T HN 0.623 nan 8.240 nan 0.000 0.461 196 I N 3.762 124.367 120.570 0.058 0.000 2.312 196 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 196 I C 0.904 177.049 176.117 0.047 0.000 1.008 196 I CA -0.467 60.866 61.300 0.055 0.000 1.226 196 I CB 1.304 39.339 38.000 0.058 0.000 1.371 196 I HN 0.671 nan 8.210 nan 0.000 0.468 197 D N 4.242 124.669 120.400 0.044 0.000 2.084 197 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 197 D C 0.005 176.321 176.300 0.027 0.000 0.990 197 D CA 1.836 55.857 54.000 0.036 0.000 0.826 197 D CB 0.237 41.057 40.800 0.032 0.000 0.971 197 D HN 0.560 nan 8.370 nan 0.000 0.453 198 D N -1.195 119.221 120.400 0.026 0.000 2.389 198 D HA 0.507 5.147 4.640 -0.000 0.000 0.256 198 D C 0.628 176.940 176.300 0.021 0.000 1.239 198 D CA 0.014 54.026 54.000 0.019 0.000 0.925 198 D CB 1.662 42.472 40.800 0.016 0.000 1.145 198 D HN 0.157 nan 8.370 nan 0.000 0.542 199 G N 1.645 110.455 108.800 0.017 0.000 2.848 199 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.246 199 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.246 199 G C 0.016 174.939 174.900 0.038 0.000 1.374 199 G CA -0.034 45.078 45.100 0.020 0.000 0.982 199 G HN 0.594 nan 8.290 nan 0.000 0.563 200 T N 2.445 117.029 114.554 0.051 0.000 2.887 200 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 200 T C -2.742 172.002 174.700 0.072 0.000 1.087 200 T CA -0.533 61.615 62.100 0.080 0.000 1.009 200 T CB 1.908 70.832 68.868 0.093 0.000 1.203 200 T HN 0.414 nan 8.240 nan 0.000 0.518 201 P HA 0.269 nan 4.420 nan 0.000 0.272 201 P C -0.976 176.324 177.300 -0.001 0.000 1.230 201 P CA -0.311 62.750 63.100 -0.065 0.000 0.788 201 P CB 0.508 32.004 31.700 -0.340 0.000 0.949 202 S N 1.368 117.046 115.700 -0.038 0.000 2.767 202 S HA 0.364 4.834 4.470 -0.000 0.000 0.300 202 S C 1.178 175.874 174.600 0.160 0.000 1.123 202 S CA -0.609 57.646 58.200 0.090 0.000 0.992 202 S CB 0.560 63.796 63.200 0.059 0.000 1.138 202 S HN 0.172 nan 8.310 nan 0.000 0.550 203 M N 0.992 120.744 119.600 0.252 0.000 2.080 203 M HA -0.087 4.393 4.480 -0.000 0.000 0.260 203 M C 2.021 178.419 176.300 0.164 0.000 1.068 203 M CA 1.787 57.267 55.300 0.300 0.000 1.109 203 M CB -1.743 30.974 32.600 0.195 0.000 1.342 203 M HN 0.879 nan 8.290 nan 0.000 0.405 204 E N -0.116 120.124 120.200 0.066 0.000 2.097 204 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 204 E C 1.542 178.088 176.600 -0.089 0.000 1.000 204 E CA 1.394 57.790 56.400 -0.007 0.000 0.804 204 E CB -0.122 29.568 29.700 -0.017 0.000 0.740 204 E HN 0.524 nan 8.360 nan 0.000 0.454 205 D N -0.367 119.960 120.400 -0.121 0.000 2.144 205 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 205 D C 1.771 177.945 176.300 -0.210 0.000 0.978 205 D CA 1.036 54.896 54.000 -0.233 0.000 0.833 205 D CB -0.232 40.451 40.800 -0.195 0.000 0.961 205 D HN 0.264 nan 8.370 nan 0.000 0.470 206 Y N 0.994 121.313 120.300 0.032 0.000 2.184 206 Y HA -0.009 4.541 4.550 -0.000 0.000 0.290 206 Y C 2.524 178.392 175.900 -0.052 0.000 1.129 206 Y CA 0.425 58.538 58.100 0.022 0.000 1.144 206 Y CB -0.724 37.762 38.460 0.042 0.000 0.995 206 Y HN -0.093 nan 8.280 nan 0.000 0.513 207 L N -0.106 121.172 121.223 0.093 0.000 2.187 207 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 207 L C 1.997 178.839 176.870 -0.046 0.000 1.100 207 L CA 1.521 56.367 54.840 0.009 0.000 0.765 207 L CB -0.446 41.615 42.059 0.003 0.000 0.904 207 L HN 0.191 nan 8.230 nan 0.000 0.437 208 K N -0.312 120.015 120.400 -0.121 0.000 2.418 208 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 208 K C 1.233 177.774 176.600 -0.099 0.000 1.035 208 K CA 0.615 56.785 56.287 -0.195 0.000 1.003 208 K CB 0.246 32.432 32.500 -0.523 0.000 0.793 208 K HN 0.391 nan 8.250 nan 0.000 0.494 209 G N 1.339 110.115 108.800 -0.039 0.000 2.136 209 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 209 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 209 G C 0.236 175.213 174.900 0.128 0.000 0.989 209 G CA 0.286 45.399 45.100 0.023 0.000 0.682 209 G HN 0.564 nan 8.290 nan 0.000 0.522 210 H N -0.408 118.670 119.070 0.012 0.000 2.546 210 H HA 0.321 4.877 4.556 -0.000 0.000 0.277 210 H C 1.285 176.686 175.328 0.123 0.000 1.004 210 H CA 1.021 57.094 56.048 0.042 0.000 1.231 210 H CB 0.410 30.185 29.762 0.022 0.000 1.382 210 H HN 0.426 nan 8.280 nan 0.000 0.580 211 S N -0.021 115.824 115.700 0.241 0.000 2.542 211 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 211 S C -2.960 171.832 174.600 0.320 0.000 1.148 211 S CA -1.402 57.002 58.200 0.340 0.000 0.886 211 S CB 1.579 65.006 63.200 0.379 0.000 1.109 211 S HN -0.188 nan 8.310 nan 0.000 0.458 212 P HA 0.276 nan 4.420 nan 0.000 0.269 212 P C -2.676 174.823 177.300 0.332 0.000 1.209 212 P CA -1.100 62.029 63.100 0.049 0.000 0.776 212 P CB -0.123 31.401 31.700 -0.293 0.000 0.876 213 P HA 0.063 nan 4.420 nan 0.000 0.266 213 P C -0.698 176.722 177.300 0.201 0.000 1.419 213 P CA 0.385 63.396 63.100 -0.149 0.000 1.112 213 P CB -0.314 31.118 31.700 -0.447 0.000 1.438 214 C N 5.845 125.449 119.300 0.506 0.000 2.599 214 C HA 0.534 4.993 4.460 -0.000 0.000 0.354 214 C C -1.401 173.868 174.990 0.467 0.000 1.092 214 C CA -0.604 58.750 59.018 0.560 0.000 1.280 214 C CB -0.208 27.898 27.740 0.611 0.000 1.829 214 C HN 0.385 nan 8.230 nan 0.000 0.454 215 L N 6.086 127.533 121.223 0.374 0.000 2.372 215 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 215 L C -0.759 176.270 176.870 0.265 0.000 0.988 215 L CA -0.578 54.374 54.840 0.187 0.000 0.833 215 L CB 1.624 43.596 42.059 -0.144 0.000 1.236 215 L HN 0.471 nan 8.230 nan 0.000 0.410 216 L N 3.624 124.989 121.223 0.236 0.000 2.296 216 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 216 L C 0.230 177.258 176.870 0.262 0.000 1.023 216 L CA 0.139 55.104 54.840 0.207 0.000 0.812 216 L CB 1.875 44.062 42.059 0.213 0.000 1.223 216 L HN 0.651 nan 8.230 nan 0.000 0.421 217 T N 1.059 115.718 114.554 0.175 0.000 2.855 217 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 217 T C -0.631 174.153 174.700 0.140 0.000 1.007 217 T CA -0.429 61.844 62.100 0.288 0.000 1.009 217 T CB 0.854 69.918 68.868 0.328 0.000 0.983 217 T HN 0.188 nan 8.240 nan 0.000 0.455 218 F N 1.441 121.653 119.950 0.436 0.000 2.445 218 F HA 0.570 5.096 4.527 -0.000 0.000 0.348 218 F C 0.359 176.550 175.800 0.650 0.000 1.125 218 F CA -0.784 57.568 58.000 0.587 0.000 0.983 218 F CB 1.965 41.367 39.000 0.669 0.000 1.198 218 F HN 0.586 nan 8.300 nan 0.000 0.436 219 S N 5.237 121.332 115.700 0.658 0.000 2.478 219 S HA 0.546 5.016 4.470 -0.000 0.000 0.312 219 S C -2.725 171.972 174.600 0.162 0.000 1.094 219 S CA -1.367 57.050 58.200 0.361 0.000 1.081 219 S CB 1.900 65.219 63.200 0.199 0.000 1.007 219 S HN 0.277 nan 8.310 nan 0.000 0.475 220 P HA 0.335 nan 4.420 nan 0.000 0.288 220 P C -0.747 176.249 177.300 -0.508 0.000 1.267 220 P CA -0.771 61.867 63.100 -0.771 0.000 0.815 220 P CB 0.745 31.840 31.700 -1.008 0.000 0.989 221 R N 2.208 122.440 120.500 -0.447 0.000 4.680 221 R HA 0.289 4.629 4.340 -0.000 0.000 0.222 221 R C -0.192 175.712 176.300 -0.660 0.000 1.803 221 R CA 0.187 56.078 56.100 -0.349 0.000 1.560 221 R CB -1.261 29.021 30.300 -0.030 0.000 1.412 221 R HN 0.560 nan 8.270 nan 0.000 0.815 222 D N -1.376 118.551 120.400 -0.789 0.000 2.583 222 D HA 0.237 4.877 4.640 -0.000 0.000 0.248 222 D C -1.115 174.949 176.300 -0.393 0.000 1.209 222 D CA -0.369 53.188 54.000 -0.738 0.000 0.848 222 D CB 1.708 41.722 40.800 -1.309 0.000 1.431 222 D HN -0.152 nan 8.370 nan 0.000 0.436 223 S N 1.159 116.721 115.700 -0.231 0.000 2.422 223 S HA 0.507 4.977 4.470 -0.000 0.000 0.308 223 S C 0.161 174.759 174.600 -0.002 0.000 1.097 223 S CA -0.605 57.518 58.200 -0.128 0.000 1.099 223 S CB 0.177 63.309 63.200 -0.115 0.000 0.976 223 S HN 0.288 nan 8.310 nan 0.000 0.471 224 I N 2.433 122.988 120.570 -0.025 0.000 2.581 224 I HA 0.370 4.539 4.170 -0.000 0.000 0.288 224 I C 0.572 176.710 176.117 0.035 0.000 1.047 224 I CA -0.188 61.125 61.300 0.022 0.000 1.374 224 I CB 1.275 39.242 38.000 -0.054 0.000 1.423 224 I HN 0.483 nan 8.210 nan 0.000 0.549 225 S N 3.574 119.316 115.700 0.070 0.000 2.776 225 S HA 0.525 4.995 4.470 -0.000 0.000 0.284 225 S C 0.568 175.190 174.600 0.037 0.000 1.160 225 S CA -0.256 57.974 58.200 0.050 0.000 1.051 225 S CB 1.471 64.713 63.200 0.071 0.000 1.037 225 S HN 0.750 nan 8.310 nan 0.000 0.485 226 A N 4.135 126.963 122.820 0.013 0.000 1.927 226 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 226 A C 2.074 179.668 177.584 0.017 0.000 1.185 226 A CA 2.715 54.757 52.037 0.009 0.000 0.639 226 A CB -1.486 17.514 19.000 0.001 0.000 0.820 226 A HN 0.803 nan 8.150 nan 0.000 0.451 227 T N 0.551 115.117 114.554 0.020 0.000 2.746 227 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 227 T C 1.196 175.915 174.700 0.033 0.000 1.039 227 T CA 1.632 63.745 62.100 0.021 0.000 1.142 227 T CB -0.260 68.617 68.868 0.015 0.000 0.866 227 T HN 0.876 nan 8.240 nan 0.000 0.444 228 N N -0.377 118.356 118.700 0.055 0.000 2.228 228 N HA 0.019 4.759 4.740 -0.000 0.000 0.237 228 N C -0.880 174.719 175.510 0.148 0.000 1.382 228 N CA -0.304 52.791 53.050 0.075 0.000 0.787 228 N CB -0.464 38.056 38.487 0.056 0.000 1.320 228 N HN 0.356 nan 8.380 nan 0.000 0.507 229 H N 0.424 119.498 119.070 0.008 0.000 3.162 229 H HA 0.606 5.162 4.556 -0.000 0.000 0.309 229 H C -1.356 173.983 175.328 0.019 0.000 1.156 229 H CA -0.274 55.783 56.048 0.014 0.000 1.586 229 H CB 0.289 30.050 29.762 -0.001 0.000 1.740 229 H HN 0.149 nan 8.280 nan 0.000 0.525 230 I N 4.427 124.869 120.570 -0.214 0.000 2.957 230 I HA 0.424 4.594 4.170 -0.000 0.000 0.310 230 I C -0.308 175.721 176.117 -0.148 0.000 1.063 230 I CA -1.123 60.091 61.300 -0.143 0.000 1.033 230 I CB 2.556 40.534 38.000 -0.036 0.000 1.230 230 I HN 0.403 nan 8.210 nan 0.000 0.447 231 I N 2.151 122.710 120.570 -0.019 0.000 2.406 231 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 231 I C -0.674 175.556 176.117 0.188 0.000 0.999 231 I CA -0.243 61.128 61.300 0.118 0.000 1.124 231 I CB 2.019 40.170 38.000 0.251 0.000 1.289 231 I HN 0.504 nan 8.210 nan 0.000 0.441 232 T N 5.740 120.390 114.554 0.161 0.000 2.758 232 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 232 T C -0.160 174.604 174.700 0.106 0.000 0.981 232 T CA -0.486 61.697 62.100 0.137 0.000 0.965 232 T CB 1.430 70.337 68.868 0.065 0.000 0.927 232 T HN 0.664 nan 8.240 nan 0.000 0.448 233 A N 2.393 125.268 122.820 0.092 0.000 2.387 233 A HA 0.926 5.246 4.320 -0.000 0.000 0.303 233 A C -0.385 177.052 177.584 -0.245 0.000 1.145 233 A CA -0.874 51.067 52.037 -0.160 0.000 0.801 233 A CB 1.884 20.677 19.000 -0.345 0.000 1.342 233 A HN 0.645 nan 8.150 nan 0.000 0.440 234 S N -0.297 115.150 115.700 -0.422 0.000 2.677 234 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 234 S C -1.621 172.711 174.600 -0.446 0.000 1.159 234 S CA -0.390 57.638 58.200 -0.288 0.000 1.001 234 S CB 0.138 63.230 63.200 -0.181 0.000 1.032 234 S HN 0.447 nan 8.310 nan 0.000 0.487 235 F N 3.484 123.260 119.950 -0.291 0.000 2.470 235 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 235 F C 0.478 176.251 175.800 -0.045 0.000 1.072 235 F CA -0.655 57.204 58.000 -0.234 0.000 0.989 235 F CB 1.762 40.586 39.000 -0.294 0.000 1.193 235 F HN 0.392 nan 8.300 nan 0.000 0.481 236 M N 2.099 121.826 119.600 0.211 0.000 2.593 236 M HA 0.645 5.125 4.480 -0.000 0.000 0.290 236 M C -0.884 175.582 176.300 0.277 0.000 1.244 236 M CA -0.678 54.759 55.300 0.229 0.000 0.857 236 M CB 3.415 36.097 32.600 0.137 0.000 1.738 236 M HN 0.672 nan 8.290 nan 0.000 0.461 237 R N 0.792 121.410 120.500 0.196 0.000 2.734 237 R HA 1.003 5.343 4.340 -0.000 0.000 0.271 237 R C -2.118 173.935 176.300 -0.411 0.000 1.021 237 R CA -1.056 55.010 56.100 -0.057 0.000 0.893 237 R CB 1.939 31.957 30.300 -0.471 0.000 1.244 237 R HN 0.877 nan 8.270 nan 0.000 0.464 238 A N 1.450 123.790 122.820 -0.801 0.000 2.594 238 A HA 0.482 4.802 4.320 -0.000 0.000 0.296 238 A C -1.644 175.368 177.584 -0.952 0.000 1.056 238 A CA -0.931 50.440 52.037 -1.110 0.000 0.693 238 A CB 1.088 18.917 19.000 -1.952 0.000 1.278 238 A HN 0.443 nan 8.150 nan 0.000 0.408 239 L N 1.498 122.099 121.223 -1.036 0.000 2.467 239 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 239 L C 1.472 178.025 176.870 -0.528 0.000 1.205 239 L CA 1.077 55.316 54.840 -1.001 0.000 0.828 239 L CB -0.087 41.005 42.059 -1.611 0.000 1.101 239 L HN 0.946 nan 8.230 nan 0.000 0.479 240 G N -0.157 108.495 108.800 -0.246 0.000 2.588 240 G HA2 0.130 4.090 3.960 -0.000 0.000 0.278 240 G HA3 0.130 4.090 3.960 -0.000 0.000 0.278 240 G C 0.247 175.121 174.900 -0.043 0.000 1.307 240 G CA -0.222 44.826 45.100 -0.086 0.000 1.016 240 G HN 0.757 nan 8.290 nan 0.000 0.503 241 D N -1.278 119.117 120.400 -0.008 0.000 2.371 241 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 241 D C 1.051 177.363 176.300 0.019 0.000 0.986 241 D CA 0.963 54.963 54.000 0.000 0.000 0.899 241 D CB 0.185 40.988 40.800 0.006 0.000 0.902 241 D HN 0.352 nan 8.370 nan 0.000 0.530 242 D N -1.164 119.259 120.400 0.039 0.000 2.501 242 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 242 D C -0.251 176.055 176.300 0.010 0.000 1.198 242 D CA -0.629 53.382 54.000 0.019 0.000 0.830 242 D CB -1.045 39.763 40.800 0.013 0.000 1.014 242 D HN 0.083 nan 8.370 nan 0.000 0.496 243 F N 1.368 121.242 119.950 -0.127 0.000 2.385 243 F HA 0.521 5.048 4.527 -0.000 0.000 0.336 243 F C -0.122 175.567 175.800 -0.185 0.000 1.100 243 F CA -0.133 57.767 58.000 -0.167 0.000 1.116 243 F CB 1.441 40.303 39.000 -0.230 0.000 1.166 243 F HN -0.221 nan 8.300 nan 0.000 0.511 244 S N 4.572 120.034 115.700 -0.396 0.000 2.549 244 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 244 S C -1.580 172.883 174.600 -0.227 0.000 1.109 244 S CA -0.506 57.571 58.200 -0.205 0.000 0.905 244 S CB 1.444 64.557 63.200 -0.146 0.000 1.081 244 S HN 0.361 nan 8.310 nan 0.000 0.477 245 F N 1.831 121.689 119.950 -0.152 0.000 2.480 245 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 245 F C 0.068 175.686 175.800 -0.302 0.000 1.091 245 F CA -1.008 56.773 58.000 -0.365 0.000 0.972 245 F CB 1.411 39.796 39.000 -1.025 0.000 1.150 245 F HN 0.382 nan 8.300 nan 0.000 0.467 246 M N 2.113 121.840 119.600 0.211 0.000 2.531 246 M HA 0.375 4.855 4.480 -0.000 0.000 0.286 246 M C -1.696 174.976 176.300 0.619 0.000 1.232 246 M CA -0.873 54.637 55.300 0.350 0.000 0.877 246 M CB 2.285 35.017 32.600 0.221 0.000 1.726 246 M HN 0.375 nan 8.290 nan 0.000 0.463 247 Y N 1.526 122.037 120.300 0.351 0.000 2.872 247 Y HA -0.153 4.397 4.550 -0.000 0.000 0.080 247 Y C -1.456 174.522 175.900 0.129 0.000 2.012 247 Y CA -0.211 58.040 58.100 0.250 0.000 1.094 247 Y CB -0.822 37.843 38.460 0.340 0.000 1.753 247 Y HN 0.631 nan 8.280 nan 0.000 0.311 248 L N 5.035 126.390 121.223 0.221 0.000 2.490 248 L HA 0.237 4.577 4.340 -0.000 0.000 0.274 248 L C 0.686 177.551 176.870 -0.008 0.000 1.201 248 L CA 0.372 55.150 54.840 -0.102 0.000 0.869 248 L CB 0.155 42.124 42.059 -0.150 0.000 1.123 248 L HN 0.448 nan 8.230 nan 0.000 0.484 249 L N 1.592 122.728 121.223 -0.145 0.000 2.235 249 L HA 0.674 5.014 4.340 -0.000 0.000 0.260 249 L C 0.718 177.523 176.870 -0.110 0.000 1.025 249 L CA -0.905 53.876 54.840 -0.098 0.000 0.836 249 L CB 1.435 43.418 42.059 -0.128 0.000 1.395 249 L HN 0.611 nan 8.230 nan 0.000 0.443 250 G N -0.160 108.595 108.800 -0.075 0.000 2.599 250 G HA2 0.449 4.409 3.960 -0.000 0.000 0.264 250 G HA3 0.449 4.409 3.960 -0.000 0.000 0.264 250 G C -0.230 174.628 174.900 -0.070 0.000 1.200 250 G CA -0.363 44.698 45.100 -0.064 0.000 0.896 250 G HN 0.474 nan 8.290 nan 0.000 0.536 251 V N -0.918 118.959 119.914 -0.061 0.000 3.083 251 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 251 V C -1.434 174.627 176.094 -0.055 0.000 1.077 251 V CA -1.256 61.006 62.300 -0.064 0.000 1.073 251 V CB 0.893 32.681 31.823 -0.060 0.000 1.081 251 V HN 0.777 nan 8.190 nan 0.000 0.474 252 P HA 0.698 nan 4.420 nan 0.000 0.292 252 P C -2.914 174.339 177.300 -0.078 0.000 1.304 252 P CA -1.746 61.310 63.100 -0.074 0.000 0.848 252 P CB 0.668 32.300 31.700 -0.113 0.000 1.260 253 P HA 0.428 nan 4.420 nan 0.000 0.276 253 P C -0.594 176.660 177.300 -0.078 0.000 1.252 253 P CA -0.283 62.779 63.100 -0.064 0.000 0.802 253 P CB 0.481 32.149 31.700 -0.054 0.000 1.035 254 L N -0.083 121.104 121.223 -0.062 0.000 2.279 254 L HA 0.793 5.133 4.340 -0.000 0.000 0.262 254 L C -0.650 176.184 176.870 -0.059 0.000 1.019 254 L CA -1.072 53.730 54.840 -0.064 0.000 0.823 254 L CB 2.009 44.040 42.059 -0.046 0.000 1.358 254 L HN 0.063 nan 8.230 nan 0.000 0.432 255 V N -0.159 119.714 119.914 -0.068 0.000 3.147 255 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 255 V C -0.902 175.147 176.094 -0.076 0.000 1.302 255 V CA -0.819 61.445 62.300 -0.060 0.000 1.015 255 V CB 2.393 34.186 31.823 -0.050 0.000 1.086 255 V HN 0.743 nan 8.190 nan 0.000 0.437 256 N N 0.608 119.271 118.700 -0.063 0.000 2.483 256 N HA 0.528 5.267 4.740 -0.000 0.000 0.269 256 N C -0.572 174.898 175.510 -0.066 0.000 1.209 256 N CA -0.036 52.971 53.050 -0.071 0.000 0.969 256 N CB 1.760 40.215 38.487 -0.053 0.000 1.173 256 N HN 0.421 nan 8.380 nan 0.000 0.475 257 V N 0.847 120.717 119.914 -0.074 0.000 2.973 257 V HA 0.505 4.625 4.120 -0.000 0.000 0.314 257 V C 0.280 176.362 176.094 -0.021 0.000 1.066 257 V CA -1.011 61.262 62.300 -0.044 0.000 1.021 257 V CB 1.279 33.066 31.823 -0.059 0.000 1.076 257 V HN 0.830 nan 8.190 nan 0.000 0.462 258 A N 3.701 126.522 122.820 0.001 0.000 2.522 258 A HA 0.307 4.627 4.320 -0.000 0.000 0.256 258 A C 0.240 177.822 177.584 -0.003 0.000 1.086 258 A CA 0.089 52.127 52.037 0.001 0.000 0.763 258 A CB -0.288 18.718 19.000 0.011 0.000 1.024 258 A HN 0.631 nan 8.150 nan 0.000 0.502 259 R N 1.825 122.319 120.500 -0.009 0.000 2.275 259 R HA 0.710 5.050 4.340 -0.000 0.000 0.326 259 R C -0.262 176.034 176.300 -0.007 0.000 0.973 259 R CA 0.440 56.533 56.100 -0.011 0.000 0.854 259 R CB 0.679 30.969 30.300 -0.017 0.000 1.156 259 R HN 1.197 nan 8.270 nan 0.000 0.487 260 A N 0.000 122.817 122.820 -0.005 0.000 2.254 260 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 260 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 260 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486