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 1d8w_1_D DATA FIRST_RESID 10 DATA SEQUENCE TTQLEQAWEL AKQRFAAVGI DVEEALRQLD RLPVSXHCWQ GDDVSGFEXX DATA SEQUENCE XXXXXXXXXX XXXYPGKARN ASELRADLEQ AXRLIPGPKR LNLHAIYLES DATA SEQUENCE DTPVSRDQIK PEHFKNWVEW AKANQLGLDF NPSCFSHPLS ADGFTLSHAD DATA SEQUENCE DSIRQFWIDH CKASRRVSAY FGEQLGTPSV XNIWIPDGXK DITVDRLAPR DATA SEQUENCE QRLLAALDEV ISEKLNPAHH IDAVESKLFG IGAESYTVGS NEFYXGYATS DATA SEQUENCE RQTALCLDAG HFHPTEVISD KISAAXLYVP QLLLHVSRPV RWDSDHVVLL DATA SEQUENCE DDETQAIASE IVRHDLFDRV HIGLDFFDAS INRIAAWVIG TRNXKKALLR DATA SEQUENCE ALLEPTAELR KLEAPGDYTA RLALLEEQKS LPWQAVWEXY CQRHDTPAGS DATA SEQUENCE EWLESVRAYE KEILSRR 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.697 174.700 -0.004 0.000 1.109 10 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 10 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 11 T N 0.041 114.597 114.554 0.004 0.000 2.915 11 T HA -0.043 4.310 4.350 0.005 0.000 0.269 11 T C 1.742 176.458 174.700 0.027 0.000 1.071 11 T CA 1.834 63.944 62.100 0.015 0.000 1.132 11 T CB -0.370 68.506 68.868 0.014 0.000 0.878 11 T HN 0.587 nan 8.240 nan 0.000 0.479 12 Q N 0.069 119.883 119.800 0.023 0.000 2.079 12 Q HA -0.009 4.334 4.340 0.005 0.000 0.200 12 Q C 2.355 178.384 176.000 0.049 0.000 0.974 12 Q CA 1.054 56.877 55.803 0.033 0.000 0.840 12 Q CB -0.263 28.489 28.738 0.024 0.000 0.898 12 Q HN 0.449 nan 8.270 nan 0.000 0.430 13 L N 1.012 122.258 121.223 0.038 0.000 2.056 13 L HA -0.232 4.111 4.340 0.005 0.000 0.207 13 L C 2.487 179.414 176.870 0.095 0.000 1.078 13 L CA 1.751 56.622 54.840 0.051 0.000 0.749 13 L CB -0.161 41.897 42.059 -0.001 0.000 0.901 13 L HN 0.203 nan 8.230 nan 0.000 0.433 14 E N -0.437 119.801 120.200 0.064 0.000 2.077 14 E HA -0.299 4.054 4.350 0.005 0.000 0.193 14 E C 2.020 178.740 176.600 0.200 0.000 0.989 14 E CA 1.770 58.238 56.400 0.113 0.000 0.800 14 E CB -0.260 29.475 29.700 0.059 0.000 0.746 14 E HN 0.572 nan 8.360 nan 0.000 0.452 15 Q N 0.165 120.041 119.800 0.127 0.000 2.046 15 Q HA -0.073 4.270 4.340 0.005 0.000 0.200 15 Q C 2.380 178.452 176.000 0.121 0.000 0.975 15 Q CA 1.712 57.580 55.803 0.108 0.000 0.836 15 Q CB -0.342 28.434 28.738 0.065 0.000 0.896 15 Q HN 0.465 nan 8.270 nan 0.000 0.428 16 A N 1.208 124.103 122.820 0.125 0.000 1.908 16 A HA -0.215 4.108 4.320 0.005 0.000 0.218 16 A C 1.796 179.495 177.584 0.191 0.000 1.181 16 A CA 1.320 53.431 52.037 0.123 0.000 0.627 16 A CB -1.237 17.826 19.000 0.105 0.000 0.818 16 A HN 0.753 nan 8.150 nan 0.000 0.445 17 W N 1.010 122.334 121.300 0.040 0.000 2.335 17 W HA -0.167 4.497 4.660 0.005 0.000 0.311 17 W C 1.623 178.181 176.519 0.064 0.000 1.213 17 W CA 1.993 59.373 57.345 0.058 0.000 1.274 17 W CB -0.199 29.286 29.460 0.042 0.000 1.148 17 W HN 0.414 nan 8.180 nan 0.000 0.498 18 E N 0.946 121.206 120.200 0.099 0.000 2.110 18 E HA -0.197 4.156 4.350 0.005 0.000 0.193 18 E C 2.317 178.853 176.600 -0.106 0.000 0.988 18 E CA 1.410 57.763 56.400 -0.079 0.000 0.804 18 E CB -0.858 28.882 29.700 0.065 0.000 0.745 18 E HN 0.436 nan 8.360 nan 0.000 0.458 19 L N 0.579 121.783 121.223 -0.032 0.000 2.046 19 L HA -0.183 4.161 4.340 0.005 0.000 0.208 19 L C 2.588 179.418 176.870 -0.067 0.000 1.077 19 L CA 1.265 56.081 54.840 -0.040 0.000 0.747 19 L CB -0.533 41.518 42.059 -0.013 0.000 0.896 19 L HN 0.067 nan 8.230 nan 0.000 0.432 20 A N 0.045 122.835 122.820 -0.051 0.000 1.902 20 A HA -0.268 4.055 4.320 0.005 0.000 0.217 20 A C 2.378 179.964 177.584 0.004 0.000 1.181 20 A CA 2.012 54.058 52.037 0.016 0.000 0.623 20 A CB -0.492 18.594 19.000 0.143 0.000 0.818 20 A HN 0.359 nan 8.150 nan 0.000 0.443 21 K N -0.394 119.839 120.400 -0.279 0.000 2.044 21 K HA -0.257 4.067 4.320 0.005 0.000 0.210 21 K C 2.235 178.769 176.600 -0.109 0.000 1.049 21 K CA 1.954 58.048 56.287 -0.320 0.000 0.927 21 K CB -0.246 31.929 32.500 -0.541 0.000 0.713 21 K HN 0.654 nan 8.250 nan 0.000 0.443 22 Q N -0.210 119.527 119.800 -0.104 0.000 2.050 22 Q HA -0.187 4.157 4.340 0.005 0.000 0.202 22 Q C 2.303 178.268 176.000 -0.059 0.000 0.980 22 Q CA 1.331 57.095 55.803 -0.065 0.000 0.840 22 Q CB -0.155 28.545 28.738 -0.064 0.000 0.898 22 Q HN 0.148 nan 8.270 nan 0.000 0.424 23 R N 0.547 120.986 120.500 -0.100 0.000 2.096 23 R HA -0.157 4.187 4.340 0.005 0.000 0.240 23 R C 1.834 178.007 176.300 -0.213 0.000 1.139 23 R CA 1.690 57.678 56.100 -0.187 0.000 0.952 23 R CB -0.634 29.499 30.300 -0.279 0.000 0.854 23 R HN 0.195 nan 8.270 nan 0.000 0.436 24 F N -0.123 119.792 119.950 -0.058 0.000 2.259 24 F HA 0.067 4.597 4.527 0.006 0.000 0.298 24 F C 2.282 178.057 175.800 -0.042 0.000 1.088 24 F CA 1.102 59.077 58.000 -0.042 0.000 1.358 24 F CB -0.717 38.253 39.000 -0.050 0.000 1.040 24 F HN 0.149 nan 8.300 nan 0.000 0.505 25 A N -0.054 122.831 122.820 0.108 0.000 2.019 25 A HA -0.062 4.261 4.320 0.005 0.000 0.219 25 A C 2.308 179.910 177.584 0.030 0.000 1.164 25 A CA 1.484 53.551 52.037 0.050 0.000 0.644 25 A CB -1.153 17.852 19.000 0.010 0.000 0.805 25 A HN 0.269 nan 8.150 nan 0.000 0.449 26 A N -1.139 121.685 122.820 0.006 0.000 2.209 26 A HA 0.231 4.554 4.320 0.005 0.000 0.212 26 A C 1.652 179.236 177.584 -0.000 0.000 1.158 26 A CA 1.399 53.429 52.037 -0.011 0.000 0.742 26 A CB -0.315 18.661 19.000 -0.040 0.000 0.790 26 A HN 0.943 nan 8.150 nan 0.000 0.472 27 V N -1.538 118.393 119.914 0.028 0.000 3.253 27 V HA 0.478 4.601 4.120 0.005 0.000 0.320 27 V C 1.008 177.137 176.094 0.058 0.000 1.442 27 V CA 0.937 63.261 62.300 0.039 0.000 1.097 27 V CB -0.479 31.367 31.823 0.038 0.000 1.008 27 V HN 1.230 nan 8.190 nan 0.000 0.463 28 G N 1.563 110.395 108.800 0.053 0.000 2.137 28 G HA2 -0.180 3.783 3.960 0.005 0.000 0.237 28 G HA3 -0.180 3.783 3.960 0.005 0.000 0.237 28 G C -0.078 174.857 174.900 0.058 0.000 1.002 28 G CA 0.364 45.491 45.100 0.045 0.000 0.702 28 G HN 0.450 nan 8.290 nan 0.000 0.515 29 I N 1.091 121.719 120.570 0.098 0.000 2.354 29 I HA 0.316 4.489 4.170 0.005 0.000 0.292 29 I C -0.432 175.716 176.117 0.052 0.000 0.989 29 I CA -0.959 60.392 61.300 0.085 0.000 1.188 29 I CB 1.622 39.709 38.000 0.144 0.000 1.342 29 I HN 0.114 nan 8.210 nan 0.000 0.457 30 D N 6.259 126.663 120.400 0.006 0.000 2.380 30 D HA 0.114 4.758 4.640 0.005 0.000 0.230 30 D C 1.206 177.481 176.300 -0.041 0.000 1.154 30 D CA -0.400 53.596 54.000 -0.007 0.000 0.859 30 D CB 1.412 42.214 40.800 0.005 0.000 1.045 30 D HN 0.378 nan 8.370 nan 0.000 0.495 31 V N 2.458 122.319 119.914 -0.089 0.000 2.490 31 V HA -0.153 3.970 4.120 0.005 0.000 0.250 31 V C 1.719 177.850 176.094 0.063 0.000 1.061 31 V CA 1.173 63.399 62.300 -0.123 0.000 1.064 31 V CB -0.406 31.226 31.823 -0.318 0.000 0.670 31 V HN 0.390 nan 8.190 nan 0.000 0.461 32 E N 0.499 120.766 120.200 0.112 0.000 2.072 32 E HA -0.223 4.130 4.350 0.005 0.000 0.191 32 E C 2.213 178.885 176.600 0.120 0.000 0.985 32 E CA 1.665 58.191 56.400 0.211 0.000 0.801 32 E CB -0.207 29.604 29.700 0.185 0.000 0.750 32 E HN 0.753 nan 8.360 nan 0.000 0.452 33 E N 1.141 121.376 120.200 0.059 0.000 2.110 33 E HA -0.117 4.236 4.350 0.005 0.000 0.193 33 E C 1.858 178.475 176.600 0.029 0.000 0.988 33 E CA 1.323 57.742 56.400 0.031 0.000 0.804 33 E CB -0.286 29.419 29.700 0.008 0.000 0.745 33 E HN 0.200 nan 8.360 nan 0.000 0.458 34 A N 0.463 123.295 122.820 0.020 0.000 1.908 34 A HA -0.155 4.168 4.320 0.005 0.000 0.218 34 A C 2.321 179.926 177.584 0.034 0.000 1.181 34 A CA 1.534 53.574 52.037 0.005 0.000 0.627 34 A CB -0.753 18.214 19.000 -0.055 0.000 0.818 34 A HN 0.342 nan 8.150 nan 0.000 0.445 35 L N -1.325 119.956 121.223 0.097 0.000 2.083 35 L HA -0.174 4.169 4.340 0.005 0.000 0.209 35 L C 2.874 179.846 176.870 0.171 0.000 1.083 35 L CA 1.347 56.277 54.840 0.150 0.000 0.752 35 L CB -0.536 41.693 42.059 0.284 0.000 0.899 35 L HN 0.368 nan 8.230 nan 0.000 0.433 36 R N -0.431 120.139 120.500 0.116 0.000 2.081 36 R HA -0.146 4.198 4.340 0.005 0.000 0.235 36 R C 2.402 178.735 176.300 0.056 0.000 1.131 36 R CA 1.069 57.219 56.100 0.083 0.000 0.960 36 R CB -0.204 30.117 30.300 0.035 0.000 0.856 36 R HN 0.399 nan 8.270 nan 0.000 0.436 37 Q N 0.554 120.372 119.800 0.029 0.000 2.124 37 Q HA -0.157 4.187 4.340 0.005 0.000 0.202 37 Q C 2.178 178.261 176.000 0.138 0.000 0.977 37 Q CA 0.998 56.815 55.803 0.024 0.000 0.850 37 Q CB -0.291 28.486 28.738 0.065 0.000 0.901 37 Q HN 0.203 nan 8.270 nan 0.000 0.429 38 L N 1.699 122.971 121.223 0.082 0.000 2.079 38 L HA -0.167 4.176 4.340 0.005 0.000 0.210 38 L C 1.261 178.216 176.870 0.143 0.000 1.081 38 L CA 1.799 56.653 54.840 0.023 0.000 0.752 38 L CB -0.512 41.386 42.059 -0.268 0.000 0.896 38 L HN 0.040 nan 8.230 nan 0.000 0.433 39 D N -0.492 120.048 120.400 0.234 0.000 2.378 39 D HA -0.090 4.553 4.640 0.005 0.000 0.222 39 D C 1.685 178.075 176.300 0.150 0.000 0.980 39 D CA 0.656 54.807 54.000 0.252 0.000 0.907 39 D CB 0.017 40.965 40.800 0.248 0.000 0.899 39 D HN 0.433 nan 8.370 nan 0.000 0.527 40 R N -0.451 120.134 120.500 0.143 0.000 2.359 40 R HA 0.272 4.615 4.340 0.005 0.000 0.231 40 R C 0.137 176.562 176.300 0.208 0.000 0.913 40 R CA -0.013 56.172 56.100 0.140 0.000 1.075 40 R CB 0.658 31.000 30.300 0.069 0.000 1.087 40 R HN 0.018 nan 8.270 nan 0.000 0.515 41 L N 2.240 123.563 121.223 0.165 0.000 2.445 41 L HA 0.387 4.730 4.340 0.005 0.000 0.252 41 L C -2.417 174.487 176.870 0.056 0.000 1.105 41 L CA -2.130 52.770 54.840 0.100 0.000 0.943 41 L CB 1.373 43.465 42.059 0.055 0.000 1.277 41 L HN -0.198 nan 8.230 nan 0.000 0.465 42 P HA 0.132 nan 4.420 nan 0.000 0.272 42 P C -0.620 176.687 177.300 0.012 0.000 1.223 42 P CA -0.172 62.944 63.100 0.025 0.000 0.784 42 P CB 1.172 32.886 31.700 0.024 0.000 0.923 43 V N 1.507 121.420 119.914 -0.000 0.000 2.448 43 V HA 0.343 4.466 4.120 0.005 0.000 0.295 43 V C 0.582 176.660 176.094 -0.027 0.000 1.025 43 V CA -0.323 61.972 62.300 -0.008 0.000 0.859 43 V CB 1.538 33.358 31.823 -0.005 0.000 0.988 43 V HN 0.592 nan 8.190 nan 0.000 0.431 47 C N 0.946 119.907 119.300 -0.565 0.000 2.446 47 C HA -0.009 4.454 4.460 0.005 0.000 0.279 47 C C 2.174 177.006 174.990 -0.263 0.000 1.366 47 C CA 0.554 59.385 59.018 -0.312 0.000 1.763 47 C CB -1.849 25.599 27.740 -0.486 0.000 1.929 47 C HN 0.861 nan 8.230 nan 0.000 0.509 48 W N 2.079 123.179 121.300 -0.332 0.000 2.525 48 W HA 0.029 4.693 4.660 0.006 0.000 0.259 48 W C 2.133 178.497 176.519 -0.257 0.000 1.253 48 W CA 0.847 58.038 57.345 -0.257 0.000 1.262 48 W CB -0.947 28.404 29.460 -0.182 0.000 1.122 48 W HN 0.359 nan 8.180 nan 0.000 0.607 49 Q N 1.804 121.227 119.800 -0.629 0.000 2.291 49 Q HA 0.043 4.386 4.340 0.005 0.000 0.205 49 Q C 2.197 177.907 176.000 -0.483 0.000 0.970 49 Q CA 2.209 57.686 55.803 -0.544 0.000 0.876 49 Q CB -0.750 27.218 28.738 -1.283 0.000 0.935 49 Q HN 0.346 nan 8.270 nan 0.000 0.455 50 G N 0.338 108.895 108.800 -0.405 0.000 2.448 50 G HA2 -0.156 3.808 3.960 0.005 0.000 0.218 50 G HA3 -0.156 3.808 3.960 0.005 0.000 0.218 50 G C 0.493 175.452 174.900 0.098 0.000 1.135 50 G CA 0.839 45.836 45.100 -0.172 0.000 0.784 50 G HN 0.613 nan 8.290 nan 0.000 0.543 51 D N -0.858 119.648 120.400 0.176 0.000 2.740 51 D HA 0.124 4.767 4.640 0.005 0.000 0.301 51 D C -0.255 176.144 176.300 0.166 0.000 1.408 51 D CA -0.415 53.717 54.000 0.220 0.000 0.808 51 D CB -0.363 40.623 40.800 0.310 0.000 1.128 51 D HN 0.026 nan 8.370 nan 0.000 0.465 52 D N 0.429 120.919 120.400 0.150 0.000 2.837 52 D HA -0.181 4.462 4.640 0.005 0.000 0.230 52 D C 0.793 176.946 176.300 -0.246 0.000 1.152 52 D CA 0.987 54.983 54.000 -0.005 0.000 0.736 52 D CB -1.642 39.322 40.800 0.273 0.000 1.084 52 D HN 0.337 nan 8.370 nan 0.000 0.429 53 V N -2.433 117.408 119.914 -0.121 0.000 4.349 53 V HA -0.371 3.752 4.120 0.005 0.000 0.247 53 V C 2.013 178.120 176.094 0.022 0.000 0.442 53 V CA 1.621 63.920 62.300 -0.001 0.000 0.865 53 V CB -2.375 29.293 31.823 -0.258 0.000 0.887 53 V HN 0.397 nan 8.190 nan 0.000 1.302 54 S N -0.446 115.268 115.700 0.023 0.000 2.357 54 S HA 0.369 4.843 4.470 0.005 0.000 0.221 54 S C 1.386 175.849 174.600 -0.228 0.000 1.031 54 S CA 1.582 59.756 58.200 -0.043 0.000 0.982 54 S CB 0.156 63.371 63.200 0.026 0.000 0.853 54 S HN 2.330 nan 8.310 nan 0.000 0.458 55 G N 0.630 109.066 108.800 -0.607 0.000 2.757 55 G HA2 -0.144 3.819 3.960 0.005 0.000 0.638 55 G HA3 -0.144 3.819 3.960 0.005 0.000 0.638 55 G C -0.378 174.163 174.900 -0.599 0.000 1.344 55 G CA -0.384 44.031 45.100 -1.142 0.000 0.855 55 G HN 0.254 nan 8.290 nan 0.000 0.537 56 F N 1.311 121.116 119.950 -0.241 0.000 2.668 56 F HA 0.326 4.856 4.527 0.005 0.000 0.301 56 F C 1.352 177.117 175.800 -0.059 0.000 1.106 56 F CA -0.405 57.546 58.000 -0.082 0.000 1.289 56 F CB 0.052 39.051 39.000 -0.001 0.000 1.006 56 F HN 0.554 nan 8.300 nan 0.000 0.535 74 P HA 0.563 nan 4.420 nan 0.000 0.277 74 P C 0.325 177.630 177.300 0.008 0.000 1.271 74 P CA 0.724 63.734 63.100 -0.149 0.000 0.795 74 P CB 1.160 32.721 31.700 -0.233 0.000 1.101 75 G N -0.627 108.202 108.800 0.049 0.000 2.144 75 G HA2 -0.194 3.769 3.960 0.005 0.000 0.218 75 G HA3 -0.194 3.769 3.960 0.005 0.000 0.218 75 G C 0.144 175.131 174.900 0.146 0.000 0.988 75 G CA 0.258 45.420 45.100 0.103 0.000 0.659 75 G HN 0.947 nan 8.290 nan 0.000 0.522 76 K N 0.387 120.873 120.400 0.143 0.000 2.380 76 K HA 0.628 4.951 4.320 0.005 0.000 0.267 76 K C 0.742 177.443 176.600 0.169 0.000 0.990 76 K CA 0.094 56.477 56.287 0.161 0.000 0.946 76 K CB 0.748 33.345 32.500 0.163 0.000 0.937 76 K HN 1.039 nan 8.250 nan 0.000 0.491 77 A N 2.320 125.264 122.820 0.206 0.000 2.407 77 A HA 0.147 4.470 4.320 0.005 0.000 0.248 77 A C 0.272 177.999 177.584 0.239 0.000 1.082 77 A CA -0.432 51.746 52.037 0.235 0.000 0.785 77 A CB 0.235 19.420 19.000 0.310 0.000 1.020 77 A HN 0.921 nan 8.150 nan 0.000 0.489 78 R N 0.336 120.960 120.500 0.206 0.000 2.509 78 R HA 0.173 4.516 4.340 0.005 0.000 0.297 78 R C -0.107 176.307 176.300 0.189 0.000 0.951 78 R CA 0.435 56.649 56.100 0.191 0.000 1.103 78 R CB 0.229 30.596 30.300 0.112 0.000 1.283 78 R HN 0.964 nan 8.270 nan 0.000 0.534 79 N N -2.296 116.493 118.700 0.148 0.000 3.261 79 N HA 0.144 4.888 4.740 0.005 0.000 0.248 79 N C 0.115 175.392 175.510 -0.388 0.000 1.498 79 N CA -0.287 52.609 53.050 -0.256 0.000 0.884 79 N CB 0.817 39.145 38.487 -0.264 0.000 1.428 79 N HN -0.149 nan 8.380 nan 0.000 0.517 80 A N 0.690 122.904 122.820 -1.011 0.000 1.908 80 A HA -0.207 4.116 4.320 0.005 0.000 0.218 80 A C 2.350 179.716 177.584 -0.362 0.000 1.181 80 A CA 2.887 54.560 52.037 -0.607 0.000 0.627 80 A CB -1.140 17.403 19.000 -0.761 0.000 0.818 80 A HN 0.817 nan 8.150 nan 0.000 0.445 81 S N -0.346 115.167 115.700 -0.313 0.000 2.368 81 S HA -0.217 4.256 4.470 0.005 0.000 0.225 81 S C 1.817 176.364 174.600 -0.089 0.000 1.030 81 S CA 1.645 59.719 58.200 -0.210 0.000 0.999 81 S CB -0.492 62.611 63.200 -0.162 0.000 0.844 81 S HN 0.643 nan 8.310 nan 0.000 0.459 82 E N 0.298 120.486 120.200 -0.020 0.000 2.072 82 E HA -0.087 4.266 4.350 0.005 0.000 0.191 82 E C 2.084 178.779 176.600 0.158 0.000 0.985 82 E CA 1.179 57.630 56.400 0.084 0.000 0.801 82 E CB -0.305 29.459 29.700 0.107 0.000 0.750 82 E HN 0.444 nan 8.360 nan 0.000 0.452 83 L N 1.439 122.782 121.223 0.199 0.000 2.042 83 L HA -0.189 4.154 4.340 0.005 0.000 0.210 83 L C 2.152 179.129 176.870 0.178 0.000 1.076 83 L CA 1.709 56.743 54.840 0.323 0.000 0.749 83 L CB -0.197 42.208 42.059 0.575 0.000 0.893 83 L HN -0.049 nan 8.230 nan 0.000 0.432 84 R N -0.971 119.484 120.500 -0.075 0.000 2.075 84 R HA -0.078 4.265 4.340 0.005 0.000 0.232 84 R C 2.221 178.518 176.300 -0.005 0.000 1.126 84 R CA 1.206 57.103 56.100 -0.339 0.000 0.963 84 R CB -0.557 29.230 30.300 -0.855 0.000 0.858 84 R HN 0.511 nan 8.270 nan 0.000 0.435 85 A N 1.397 124.257 122.820 0.066 0.000 1.898 85 A HA -0.180 4.144 4.320 0.005 0.000 0.216 85 A C 1.522 179.230 177.584 0.208 0.000 1.181 85 A CA 1.706 53.847 52.037 0.175 0.000 0.620 85 A CB -0.326 18.803 19.000 0.216 0.000 0.819 85 A HN 0.153 nan 8.150 nan 0.000 0.442 86 D N 0.069 120.625 120.400 0.260 0.000 2.117 86 D HA -0.103 4.540 4.640 0.005 0.000 0.197 86 D C 1.947 178.370 176.300 0.205 0.000 0.987 86 D CA 0.967 55.138 54.000 0.285 0.000 0.829 86 D CB -0.372 40.691 40.800 0.437 0.000 0.961 86 D HN 0.431 nan 8.370 nan 0.000 0.460 87 L N 0.770 122.078 121.223 0.143 0.000 2.012 87 L HA -0.192 4.151 4.340 0.005 0.000 0.210 87 L C 2.303 179.180 176.870 0.012 0.000 1.073 87 L CA 1.328 56.104 54.840 -0.106 0.000 0.748 87 L CB -0.363 41.649 42.059 -0.079 0.000 0.891 87 L HN 0.028 nan 8.230 nan 0.000 0.431 88 E N -0.753 119.537 120.200 0.150 0.000 2.153 88 E HA -0.238 4.116 4.350 0.005 0.000 0.194 88 E C 2.294 178.890 176.600 -0.006 0.000 0.988 88 E CA 0.775 57.243 56.400 0.113 0.000 0.811 88 E CB -0.018 29.791 29.700 0.181 0.000 0.746 88 E HN 0.420 nan 8.360 nan 0.000 0.466 89 Q N 0.363 120.113 119.800 -0.085 0.000 2.084 89 Q HA -0.031 4.312 4.340 0.005 0.000 0.202 89 Q C 1.112 177.048 176.000 -0.107 0.000 0.978 89 Q CA 0.927 56.609 55.803 -0.202 0.000 0.844 89 Q CB -0.419 27.956 28.738 -0.604 0.000 0.898 89 Q HN 0.207 nan 8.270 nan 0.000 0.426 93 L N 1.419 122.602 121.223 -0.068 0.000 2.693 93 L HA 0.523 4.866 4.340 0.005 0.000 0.235 93 L C 0.081 176.872 176.870 -0.131 0.000 1.127 93 L CA -0.000 54.795 54.840 -0.074 0.000 0.914 93 L CB 0.560 42.570 42.059 -0.082 0.000 1.193 93 L HN 0.100 nan 8.230 nan 0.000 0.502 94 I N 1.933 122.432 120.570 -0.118 0.000 2.389 94 I HA 0.321 4.494 4.170 0.005 0.000 0.288 94 I C -2.306 173.740 176.117 -0.118 0.000 0.999 94 I CA -1.875 59.373 61.300 -0.086 0.000 1.129 94 I CB 2.237 40.188 38.000 -0.081 0.000 1.288 94 I HN -0.203 nan 8.210 nan 0.000 0.444 95 P HA 0.403 nan 4.420 nan 0.000 0.282 95 P C 0.169 177.224 177.300 -0.409 0.000 1.249 95 P CA 0.347 63.240 63.100 -0.344 0.000 0.806 95 P CB 1.423 32.877 31.700 -0.411 0.000 0.984 96 G N 2.599 110.798 108.800 -1.002 0.000 2.698 96 G HA2 -0.105 3.858 3.960 0.005 0.000 0.225 96 G HA3 -0.105 3.858 3.960 0.005 0.000 0.225 96 G C -2.938 171.799 174.900 -0.271 0.000 1.345 96 G CA -0.816 43.867 45.100 -0.695 0.000 0.871 96 G HN 0.599 nan 8.290 nan 0.000 0.540 97 P HA 0.320 nan 4.420 nan 0.000 0.271 97 P C -0.482 176.786 177.300 -0.054 0.000 1.216 97 P CA 0.405 63.471 63.100 -0.058 0.000 0.771 97 P CB 1.082 32.784 31.700 0.004 0.000 0.864 98 K N 2.285 122.638 120.400 -0.078 0.000 2.509 98 K HA 0.674 4.997 4.320 0.005 0.000 0.266 98 K C -0.631 175.919 176.600 -0.084 0.000 0.987 98 K CA -1.057 55.181 56.287 -0.081 0.000 0.868 98 K CB 2.412 34.847 32.500 -0.108 0.000 1.421 98 K HN 0.376 nan 8.250 nan 0.000 0.444 99 R N -0.173 120.280 120.500 -0.077 0.000 2.855 99 R HA 0.570 4.913 4.340 0.005 0.000 0.266 99 R C -1.333 174.918 176.300 -0.081 0.000 1.034 99 R CA -1.140 54.920 56.100 -0.067 0.000 0.944 99 R CB 1.447 31.732 30.300 -0.025 0.000 1.219 99 R HN 0.510 nan 8.270 nan 0.000 0.474 100 L N 1.033 122.220 121.223 -0.059 0.000 2.362 100 L HA 0.496 4.839 4.340 0.005 0.000 0.275 100 L C -1.281 175.552 176.870 -0.063 0.000 0.998 100 L CA -0.468 54.327 54.840 -0.075 0.000 0.820 100 L CB 1.800 43.872 42.059 0.022 0.000 1.270 100 L HN 0.471 nan 8.230 nan 0.000 0.415 101 N N 4.847 123.499 118.700 -0.079 0.000 2.457 101 N HA 0.470 5.213 4.740 0.005 0.000 0.250 101 N C -1.454 174.083 175.510 0.045 0.000 0.982 101 N CA -0.127 52.937 53.050 0.022 0.000 0.941 101 N CB 0.557 39.065 38.487 0.034 0.000 1.120 101 N HN 0.666 nan 8.380 nan 0.000 0.505 102 L N 2.521 123.810 121.223 0.111 0.000 2.331 102 L HA 0.392 4.735 4.340 0.005 0.000 0.275 102 L C 0.322 177.271 176.870 0.131 0.000 1.022 102 L CA -0.843 54.055 54.840 0.097 0.000 0.812 102 L CB 1.459 43.603 42.059 0.142 0.000 1.257 102 L HN 0.428 nan 8.230 nan 0.000 0.435 103 H N 0.725 119.896 119.070 0.168 0.000 2.502 103 H HA 0.272 4.831 4.556 0.005 0.000 0.338 103 H C 0.434 175.934 175.328 0.286 0.000 1.155 103 H CA 0.048 56.153 56.048 0.096 0.000 1.237 103 H CB 2.347 32.254 29.762 0.241 0.000 1.534 103 H HN 0.788 nan 8.280 nan 0.000 0.523 104 A N 4.010 126.907 122.820 0.128 0.000 1.978 104 A HA -0.167 4.156 4.320 0.005 0.000 0.220 104 A C 2.219 180.184 177.584 0.636 0.000 1.170 104 A CA 1.644 54.025 52.037 0.573 0.000 0.636 104 A CB -0.917 18.377 19.000 0.490 0.000 0.810 104 A HN 0.782 nan 8.150 nan 0.000 0.448 105 I N -4.638 116.157 120.570 0.374 0.000 3.241 105 I HA -0.112 4.061 4.170 0.005 0.000 0.280 105 I C 1.241 177.294 176.117 -0.107 0.000 1.320 105 I CA 1.010 62.355 61.300 0.074 0.000 1.413 105 I CB -0.466 37.434 38.000 -0.167 0.000 1.060 105 I HN 0.252 nan 8.210 nan 0.000 0.500 106 Y N 2.354 122.817 120.300 0.271 0.000 2.461 106 Y HA 0.334 4.887 4.550 0.005 0.000 0.277 106 Y C 1.311 177.649 175.900 0.729 0.000 1.182 106 Y CA -0.921 57.312 58.100 0.223 0.000 1.276 106 Y CB -0.521 38.026 38.460 0.145 0.000 1.087 106 Y HN 0.273 nan 8.280 nan 0.000 0.519 107 L N -0.335 121.183 121.223 0.492 0.000 2.482 107 L HA 0.227 4.570 4.340 0.005 0.000 0.273 107 L C -0.309 176.668 176.870 0.179 0.000 1.228 107 L CA 0.020 54.780 54.840 -0.134 0.000 0.827 107 L CB 0.740 42.612 42.059 -0.313 0.000 1.099 107 L HN 0.078 nan 8.230 nan 0.000 0.494 108 E N 1.950 122.160 120.200 0.017 0.000 2.216 108 E HA 0.515 4.868 4.350 0.005 0.000 0.260 108 E C -1.286 175.321 176.600 0.012 0.000 0.880 108 E CA -0.550 55.869 56.400 0.031 0.000 0.765 108 E CB 1.919 31.598 29.700 -0.035 0.000 1.174 108 E HN 0.834 nan 8.360 nan 0.000 0.417 109 S N 1.487 117.190 115.700 0.005 0.000 2.533 109 S HA 0.231 4.705 4.470 0.005 0.000 0.271 109 S C 0.173 174.774 174.600 0.002 0.000 1.143 109 S CA -0.893 57.327 58.200 0.033 0.000 0.891 109 S CB 1.642 64.853 63.200 0.018 0.000 1.105 109 S HN 0.418 nan 8.310 nan 0.000 0.468 110 D N 1.859 122.263 120.400 0.007 0.000 2.182 110 D HA -0.039 4.604 4.640 0.005 0.000 0.201 110 D C 0.861 177.156 176.300 -0.007 0.000 0.986 110 D CA 1.915 55.911 54.000 -0.006 0.000 0.847 110 D CB 0.134 40.931 40.800 -0.004 0.000 0.942 110 D HN 0.841 nan 8.370 nan 0.000 0.467 111 T N -1.305 113.247 114.554 -0.004 0.000 2.916 111 T HA 0.486 4.839 4.350 0.005 0.000 0.292 111 T C -2.793 171.893 174.700 -0.023 0.000 1.055 111 T CA -1.865 60.229 62.100 -0.009 0.000 1.009 111 T CB 2.118 70.985 68.868 -0.001 0.000 1.118 111 T HN -0.263 nan 8.240 nan 0.000 0.497 112 P HA 0.279 nan 4.420 nan 0.000 0.265 112 P C -0.926 176.343 177.300 -0.052 0.000 1.187 112 P CA -0.310 62.770 63.100 -0.034 0.000 0.766 112 P CB 0.324 32.010 31.700 -0.023 0.000 0.820 113 V N 2.296 122.160 119.914 -0.084 0.000 2.487 113 V HA 0.225 4.348 4.120 0.005 0.000 0.298 113 V C 0.646 176.718 176.094 -0.037 0.000 1.028 113 V CA -0.688 61.545 62.300 -0.112 0.000 0.860 113 V CB 1.640 33.264 31.823 -0.332 0.000 0.991 113 V HN 0.642 nan 8.190 nan 0.000 0.427 114 S N 3.943 119.650 115.700 0.012 0.000 2.549 114 S HA 0.121 4.595 4.470 0.005 0.000 0.286 114 S C 1.485 176.103 174.600 0.030 0.000 1.314 114 S CA -0.142 58.108 58.200 0.083 0.000 1.062 114 S CB 0.319 63.587 63.200 0.114 0.000 0.865 114 S HN 0.709 nan 8.310 nan 0.000 0.498 115 R N 1.911 122.419 120.500 0.014 0.000 2.139 115 R HA -0.124 4.219 4.340 0.005 0.000 0.243 115 R C 1.229 177.387 176.300 -0.236 0.000 1.145 115 R CA 1.781 57.736 56.100 -0.241 0.000 0.976 115 R CB -0.388 29.515 30.300 -0.661 0.000 0.866 115 R HN 0.783 nan 8.270 nan 0.000 0.449 116 D N -0.190 119.907 120.400 -0.505 0.000 2.363 116 D HA -0.101 4.542 4.640 0.005 0.000 0.226 116 D C 0.885 177.124 176.300 -0.103 0.000 1.020 116 D CA 0.539 54.309 54.000 -0.383 0.000 0.892 116 D CB 0.104 40.555 40.800 -0.583 0.000 0.900 116 D HN 0.154 nan 8.370 nan 0.000 0.531 117 Q N 0.575 120.367 119.800 -0.014 0.000 2.139 117 Q HA 0.227 4.570 4.340 0.005 0.000 0.219 117 Q C 0.925 177.009 176.000 0.140 0.000 0.805 117 Q CA -0.343 55.489 55.803 0.049 0.000 1.024 117 Q CB 1.162 29.929 28.738 0.049 0.000 1.163 117 Q HN 0.552 nan 8.270 nan 0.000 0.485 118 I N -1.194 119.484 120.570 0.180 0.000 2.892 118 I HA 0.154 4.327 4.170 0.005 0.000 0.287 118 I C -0.234 176.102 176.117 0.366 0.000 1.205 118 I CA 0.080 61.588 61.300 0.346 0.000 1.409 118 I CB 0.528 38.794 38.000 0.444 0.000 1.367 118 I HN -0.243 nan 8.210 nan 0.000 0.597 119 K N 4.509 125.245 120.400 0.559 0.000 2.482 119 K HA 0.452 4.775 4.320 0.005 0.000 0.257 119 K C -2.085 174.550 176.600 0.058 0.000 0.969 119 K CA -1.490 54.865 56.287 0.114 0.000 0.842 119 K CB 2.163 34.561 32.500 -0.170 0.000 1.359 119 K HN 0.233 nan 8.250 nan 0.000 0.441 120 P HA -0.287 nan 4.420 nan 0.000 0.217 120 P C 0.661 177.819 177.300 -0.238 0.000 1.151 120 P CA 1.422 64.309 63.100 -0.355 0.000 0.849 120 P CB 0.147 31.238 31.700 -1.014 0.000 0.787 121 E N -0.861 119.141 120.200 -0.331 0.000 2.209 121 E HA -0.243 4.110 4.350 0.005 0.000 0.196 121 E C 1.273 177.805 176.600 -0.115 0.000 0.993 121 E CA 1.081 57.344 56.400 -0.229 0.000 0.819 121 E CB -1.079 28.445 29.700 -0.294 0.000 0.745 121 E HN 0.437 nan 8.360 nan 0.000 0.477 122 H N -0.701 118.389 119.070 0.033 0.000 2.561 122 H HA 0.004 4.562 4.556 0.005 0.000 0.278 122 H C 0.338 175.472 175.328 -0.324 0.000 1.014 122 H CA 0.707 56.665 56.048 -0.150 0.000 1.211 122 H CB -0.170 29.448 29.762 -0.240 0.000 1.365 122 H HN 0.309 nan 8.280 nan 0.000 0.594 123 F N -0.000 120.192 119.950 0.403 0.000 2.735 123 F HA 0.241 4.770 4.527 0.004 0.000 0.308 123 F C 1.635 177.768 175.800 0.555 0.000 1.112 123 F CA -0.486 57.872 58.000 0.597 0.000 1.235 123 F CB 0.609 40.031 39.000 0.703 0.000 1.027 123 F HN -0.147 nan 8.300 nan 0.000 0.528 124 K N 0.701 121.378 120.400 0.462 0.000 2.057 124 K HA -0.131 4.192 4.320 0.005 0.000 0.207 124 K C 1.183 177.942 176.600 0.265 0.000 1.049 124 K CA 1.722 58.236 56.287 0.378 0.000 0.931 124 K CB -0.419 32.218 32.500 0.229 0.000 0.714 124 K HN 0.447 nan 8.250 nan 0.000 0.440 125 N N -0.019 118.770 118.700 0.148 0.000 2.223 125 N HA -0.164 4.579 4.740 0.005 0.000 0.185 125 N C 1.738 177.303 175.510 0.091 0.000 1.016 125 N CA 1.025 54.094 53.050 0.032 0.000 0.863 125 N CB -0.148 38.248 38.487 -0.153 0.000 0.983 125 N HN 0.283 nan 8.380 nan 0.000 0.429 126 W N 1.045 122.486 121.300 0.234 0.000 2.355 126 W HA -0.098 4.565 4.660 0.005 0.000 0.309 126 W C 2.255 178.888 176.519 0.190 0.000 1.206 126 W CA 0.304 57.797 57.345 0.247 0.000 1.284 126 W CB -0.638 28.994 29.460 0.286 0.000 1.145 126 W HN -0.170 nan 8.180 nan 0.000 0.502 127 V N 0.827 120.944 119.914 0.337 0.000 2.282 127 V HA -0.343 3.780 4.120 0.005 0.000 0.249 127 V C 1.885 178.040 176.094 0.102 0.000 1.057 127 V CA 2.303 64.656 62.300 0.087 0.000 1.032 127 V CB -0.897 30.921 31.823 -0.008 0.000 0.645 127 V HN 0.244 nan 8.190 nan 0.000 0.447 128 E N -1.246 119.050 120.200 0.160 0.000 2.051 128 E HA -0.294 4.059 4.350 0.005 0.000 0.192 128 E C 1.939 178.620 176.600 0.135 0.000 0.991 128 E CA 1.732 58.202 56.400 0.118 0.000 0.799 128 E CB -0.316 29.452 29.700 0.113 0.000 0.748 128 E HN 0.778 nan 8.360 nan 0.000 0.449 129 W N 1.716 123.022 121.300 0.010 0.000 2.358 129 W HA -0.190 4.473 4.660 0.005 0.000 0.303 129 W C 2.346 178.875 176.519 0.017 0.000 1.208 129 W CA 2.043 59.392 57.345 0.007 0.000 1.274 129 W CB -0.279 29.183 29.460 0.002 0.000 1.138 129 W HN 0.036 nan 8.180 nan 0.000 0.515 130 A N 0.482 123.335 122.820 0.056 0.000 1.902 130 A HA -0.203 4.120 4.320 0.005 0.000 0.217 130 A C 1.977 179.419 177.584 -0.236 0.000 1.181 130 A CA 2.009 53.925 52.037 -0.201 0.000 0.623 130 A CB -0.769 18.198 19.000 -0.055 0.000 0.818 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 K N -0.419 119.901 120.400 -0.133 0.000 2.032 131 K HA -0.103 4.220 4.320 0.005 0.000 0.209 131 K C 2.180 178.692 176.600 -0.148 0.000 1.048 131 K CA 1.270 57.487 56.287 -0.117 0.000 0.927 131 K CB -0.336 32.125 32.500 -0.065 0.000 0.712 131 K HN 0.434 nan 8.250 nan 0.000 0.441 132 A N 1.176 123.901 122.820 -0.159 0.000 2.125 132 A HA -0.111 4.213 4.320 0.005 0.000 0.219 132 A C 1.333 178.760 177.584 -0.261 0.000 1.156 132 A CA 1.285 53.220 52.037 -0.169 0.000 0.671 132 A CB -0.162 18.763 19.000 -0.126 0.000 0.794 132 A HN 0.289 nan 8.150 nan 0.000 0.459 133 N N -0.332 118.128 118.700 -0.399 0.000 2.187 133 N HA 0.026 4.769 4.740 0.005 0.000 0.212 133 N C -0.663 174.655 175.510 -0.320 0.000 1.152 133 N CA 0.145 52.929 53.050 -0.443 0.000 0.872 133 N CB 0.505 38.505 38.487 -0.811 0.000 1.025 133 N HN 0.313 nan 8.380 nan 0.000 0.514 134 Q N 0.067 119.722 119.800 -0.242 0.000 2.468 134 Q HA -0.166 4.177 4.340 0.005 0.000 0.289 134 Q C -0.553 175.339 176.000 -0.179 0.000 1.299 134 Q CA 0.861 56.560 55.803 -0.174 0.000 0.838 134 Q CB -2.314 26.342 28.738 -0.136 0.000 1.195 134 Q HN 0.475 nan 8.270 nan 0.000 0.456 135 L N -0.624 120.469 121.223 -0.217 0.000 2.334 135 L HA 0.815 5.159 4.340 0.005 0.000 0.273 135 L C 1.116 177.907 176.870 -0.131 0.000 1.013 135 L CA -0.713 54.015 54.840 -0.187 0.000 0.816 135 L CB 1.845 43.752 42.059 -0.253 0.000 1.278 135 L HN 0.197 nan 8.230 nan 0.000 0.431 136 G N 1.871 110.619 108.800 -0.086 0.000 2.477 136 G HA2 0.662 4.625 3.960 0.005 0.000 0.304 136 G HA3 0.662 4.625 3.960 0.005 0.000 0.304 136 G C -0.918 173.941 174.900 -0.068 0.000 1.175 136 G CA -0.520 44.545 45.100 -0.058 0.000 0.907 136 G HN 0.368 nan 8.290 nan 0.000 0.509 137 L N 0.761 121.938 121.223 -0.076 0.000 2.362 137 L HA 0.456 4.800 4.340 0.005 0.000 0.271 137 L C -0.820 176.096 176.870 0.076 0.000 1.002 137 L CA -0.923 53.853 54.840 -0.106 0.000 0.818 137 L CB 2.309 44.060 42.059 -0.514 0.000 1.298 137 L HN 0.437 nan 8.230 nan 0.000 0.420 138 D N 1.104 121.585 120.400 0.136 0.000 2.374 138 D HA 0.571 5.215 4.640 0.005 0.000 0.239 138 D C -1.287 175.245 176.300 0.386 0.000 0.991 138 D CA -0.165 53.968 54.000 0.222 0.000 0.960 138 D CB 3.157 44.030 40.800 0.122 0.000 1.284 138 D HN 0.070 nan 8.370 nan 0.000 0.512 139 F N 0.272 120.275 119.950 0.088 0.000 2.664 139 F HA 0.431 4.961 4.527 0.004 0.000 0.317 139 F C -1.493 174.248 175.800 -0.098 0.000 1.108 139 F CA -0.716 57.286 58.000 0.004 0.000 0.957 139 F CB 1.875 40.817 39.000 -0.097 0.000 1.365 139 F HN 0.187 nan 8.300 nan 0.000 0.475 140 N N 2.602 120.665 118.700 -1.062 0.000 2.455 140 N HA 0.383 5.127 4.740 0.005 0.000 0.285 140 N C -3.063 171.845 175.510 -1.004 0.000 1.080 140 N CA -1.312 51.202 53.050 -0.894 0.000 0.932 140 N CB 2.569 40.384 38.487 -1.120 0.000 1.610 140 N HN 0.115 nan 8.380 nan 0.000 0.493 141 P HA 0.108 nan 4.420 nan 0.000 0.269 141 P C -0.760 176.645 177.300 0.175 0.000 1.215 141 P CA -0.178 62.776 63.100 -0.242 0.000 0.780 141 P CB 0.599 32.151 31.700 -0.247 0.000 0.898 142 S N 1.308 117.335 115.700 0.545 0.000 2.532 142 S HA 0.236 4.709 4.470 0.005 0.000 0.318 142 S C 0.106 174.702 174.600 -0.007 0.000 1.083 142 S CA -0.437 57.909 58.200 0.242 0.000 1.131 142 S CB -0.353 62.822 63.200 -0.042 0.000 0.973 142 S HN 0.399 nan 8.310 nan 0.000 0.468 143 C N 4.125 123.421 119.300 -0.006 0.000 2.352 143 C HA 0.549 5.012 4.460 0.005 0.000 0.321 143 C C 0.032 174.792 174.990 -0.382 0.000 1.407 143 C CA -0.896 57.832 59.018 -0.483 0.000 1.783 143 C CB -2.440 24.927 27.740 -0.620 0.000 2.698 143 C HN 0.828 nan 8.230 nan 0.000 0.555 144 F N -3.735 116.103 119.950 -0.187 0.000 2.789 144 F HA 0.705 5.235 4.527 0.006 0.000 0.319 144 F C 0.431 176.253 175.800 0.036 0.000 1.168 144 F CA -1.168 56.770 58.000 -0.103 0.000 0.934 144 F CB 0.008 38.998 39.000 -0.016 0.000 1.375 144 F HN -0.191 nan 8.300 nan 0.000 0.480 145 S N 1.045 116.873 115.700 0.214 0.000 3.550 145 S HA -0.197 4.276 4.470 0.005 0.000 0.372 145 S C -0.692 173.985 174.600 0.128 0.000 0.966 145 S CA 1.242 59.524 58.200 0.137 0.000 1.229 145 S CB -2.143 61.140 63.200 0.138 0.000 0.917 145 S HN 1.143 nan 8.310 nan 0.000 0.496 146 H N -1.120 117.980 119.070 0.050 0.000 3.046 146 H HA 0.291 4.851 4.556 0.005 0.000 0.361 146 H C -2.665 172.711 175.328 0.080 0.000 1.235 146 H CA -1.426 54.667 56.048 0.076 0.000 1.146 146 H CB 1.754 31.651 29.762 0.225 0.000 1.859 146 H HN -0.092 nan 8.280 nan 0.000 0.548 147 P HA -0.084 nan 4.420 nan 0.000 0.216 147 P C 1.354 178.733 177.300 0.132 0.000 1.150 147 P CA 1.117 64.179 63.100 -0.064 0.000 0.843 147 P CB 0.282 31.833 31.700 -0.249 0.000 0.787 148 L N -0.940 120.532 121.223 0.414 0.000 2.612 148 L HA 0.092 4.435 4.340 0.005 0.000 0.230 148 L C 1.402 178.627 176.870 0.592 0.000 1.140 148 L CA 0.760 55.816 54.840 0.359 0.000 0.896 148 L CB -0.690 41.353 42.059 -0.027 0.000 1.065 148 L HN 0.100 nan 8.230 nan 0.000 0.447 149 S N -2.217 113.752 115.700 0.449 0.000 2.666 149 S HA 0.240 4.713 4.470 0.005 0.000 0.239 149 S C 1.770 176.449 174.600 0.131 0.000 1.031 149 S CA 0.214 58.537 58.200 0.205 0.000 1.015 149 S CB 0.655 63.847 63.200 -0.013 0.000 0.981 149 S HN 0.194 nan 8.310 nan 0.000 0.547 150 A N 2.538 125.456 122.820 0.163 0.000 1.978 150 A HA -0.122 4.201 4.320 0.005 0.000 0.220 150 A C 1.688 179.328 177.584 0.093 0.000 1.170 150 A CA 1.839 53.939 52.037 0.104 0.000 0.636 150 A CB -0.680 18.372 19.000 0.087 0.000 0.810 150 A HN 0.480 nan 8.150 nan 0.000 0.448 151 D N -1.354 119.144 120.400 0.163 0.000 2.363 151 D HA 0.218 4.861 4.640 0.005 0.000 0.220 151 D C 1.404 177.726 176.300 0.038 0.000 0.994 151 D CA 1.176 55.280 54.000 0.173 0.000 0.890 151 D CB -0.102 40.907 40.800 0.349 0.000 0.906 151 D HN 0.649 nan 8.370 nan 0.000 0.530 152 G N -0.086 108.646 108.800 -0.113 0.000 2.141 152 G HA2 -0.253 3.711 3.960 0.005 0.000 0.242 152 G HA3 -0.253 3.711 3.960 0.005 0.000 0.242 152 G C -0.020 174.340 174.900 -0.900 0.000 0.982 152 G CA -0.294 44.532 45.100 -0.456 0.000 0.662 152 G HN 0.260 nan 8.290 nan 0.000 0.527 153 F N 0.008 119.906 119.950 -0.086 0.000 2.556 153 F HA 0.705 5.235 4.527 0.005 0.000 0.314 153 F C 0.894 176.700 175.800 0.009 0.000 1.106 153 F CA 0.075 58.004 58.000 -0.119 0.000 0.911 153 F CB 2.215 41.050 39.000 -0.275 0.000 1.190 153 F HN 0.260 nan 8.300 nan 0.000 0.448 154 T N -1.779 112.778 114.554 0.006 0.000 3.025 154 T HA 0.237 4.590 4.350 0.005 0.000 0.142 154 T C 1.325 176.068 174.700 0.071 0.000 0.865 154 T CA -0.204 61.728 62.100 -0.280 0.000 0.837 154 T CB -0.406 67.800 68.868 -1.104 0.000 1.934 154 T HN 0.411 nan 8.240 nan 0.000 0.331 155 L N 2.574 123.773 121.223 -0.039 0.000 2.349 155 L HA 0.033 4.376 4.340 0.005 0.000 0.220 155 L C 2.488 179.410 176.870 0.088 0.000 1.130 155 L CA 1.609 56.501 54.840 0.087 0.000 0.791 155 L CB -0.459 41.606 42.059 0.011 0.000 0.918 155 L HN 0.699 nan 8.230 nan 0.000 0.444 156 S N -3.228 112.515 115.700 0.072 0.000 2.554 156 S HA 0.023 4.497 4.470 0.005 0.000 0.226 156 S C 0.786 175.439 174.600 0.088 0.000 0.980 156 S CA -0.563 57.675 58.200 0.063 0.000 0.939 156 S CB -0.299 62.910 63.200 0.014 0.000 0.832 156 S HN 0.299 nan 8.310 nan 0.000 0.486 157 H N 1.674 120.812 119.070 0.115 0.000 3.038 157 H HA 0.229 4.789 4.556 0.006 0.000 0.338 157 H C 1.490 176.819 175.328 0.003 0.000 1.041 157 H CA 1.003 57.105 56.048 0.090 0.000 1.394 157 H CB 1.196 31.073 29.762 0.191 0.000 1.357 157 H HN 0.359 nan 8.280 nan 0.000 0.600 158 A N 4.131 126.975 122.820 0.039 0.000 2.014 158 A HA -0.099 4.224 4.320 0.005 0.000 0.218 158 A C 1.039 178.724 177.584 0.168 0.000 1.163 158 A CA 0.743 52.810 52.037 0.049 0.000 0.652 158 A CB -0.023 18.940 19.000 -0.062 0.000 0.808 158 A HN 0.754 nan 8.150 nan 0.000 0.449 159 D N 0.393 121.007 120.400 0.357 0.000 2.358 159 D HA 0.055 4.698 4.640 0.005 0.000 0.258 159 D C -0.178 176.169 176.300 0.079 0.000 1.223 159 D CA -0.159 53.927 54.000 0.144 0.000 0.886 159 D CB 0.556 41.360 40.800 0.006 0.000 1.120 159 D HN 0.135 nan 8.370 nan 0.000 0.482 160 D N 1.997 122.432 120.400 0.058 0.000 2.158 160 D HA -0.203 4.440 4.640 0.005 0.000 0.197 160 D C 1.960 178.284 176.300 0.040 0.000 0.995 160 D CA 1.469 55.501 54.000 0.053 0.000 0.846 160 D CB -0.063 40.761 40.800 0.040 0.000 0.941 160 D HN 0.539 nan 8.370 nan 0.000 0.456 161 S N 0.364 116.068 115.700 0.008 0.000 2.345 161 S HA -0.102 4.371 4.470 0.005 0.000 0.220 161 S C 2.261 176.857 174.600 -0.007 0.000 1.031 161 S CA 0.543 58.740 58.200 -0.005 0.000 0.996 161 S CB -0.613 62.567 63.200 -0.033 0.000 0.882 161 S HN 0.248 nan 8.310 nan 0.000 0.445 162 I N 1.621 122.150 120.570 -0.068 0.000 2.163 162 I HA -0.203 3.970 4.170 0.005 0.000 0.243 162 I C 3.129 179.344 176.117 0.163 0.000 1.085 162 I CA 1.789 63.048 61.300 -0.067 0.000 1.347 162 I CB -0.504 37.299 38.000 -0.328 0.000 1.044 162 I HN 0.346 nan 8.210 nan 0.000 0.408 163 R N 0.669 121.278 120.500 0.182 0.000 2.083 163 R HA -0.272 4.071 4.340 0.005 0.000 0.237 163 R C 2.402 178.828 176.300 0.210 0.000 1.137 163 R CA 1.940 58.196 56.100 0.260 0.000 0.951 163 R CB -0.187 30.229 30.300 0.193 0.000 0.851 163 R HN 0.228 nan 8.270 nan 0.000 0.434 164 Q N -0.379 119.496 119.800 0.125 0.000 2.119 164 Q HA -0.163 4.180 4.340 0.005 0.000 0.201 164 Q C 1.677 177.706 176.000 0.049 0.000 0.972 164 Q CA 1.711 57.562 55.803 0.081 0.000 0.847 164 Q CB -0.387 28.383 28.738 0.055 0.000 0.903 164 Q HN 0.402 nan 8.270 nan 0.000 0.433 165 F N -1.098 118.761 119.950 -0.152 0.000 2.091 165 F HA -0.225 4.304 4.527 0.003 0.000 0.299 165 F C 1.300 176.875 175.800 -0.374 0.000 1.103 165 F CA 1.924 59.717 58.000 -0.345 0.000 1.228 165 F CB -0.407 38.235 39.000 -0.597 0.000 0.984 165 F HN 0.186 nan 8.300 nan 0.000 0.477 166 W N 0.246 121.612 121.300 0.110 0.000 2.409 166 W HA -0.068 4.596 4.660 0.007 0.000 0.299 166 W C 2.393 178.902 176.519 -0.018 0.000 1.203 166 W CA 0.848 58.209 57.345 0.026 0.000 1.298 166 W CB -0.504 29.014 29.460 0.097 0.000 1.127 166 W HN -0.023 nan 8.180 nan 0.000 0.528 167 I N 0.465 121.148 120.570 0.189 0.000 2.163 167 I HA -0.333 3.840 4.170 0.005 0.000 0.243 167 I C 1.927 178.055 176.117 0.019 0.000 1.085 167 I CA 1.474 62.834 61.300 0.099 0.000 1.347 167 I CB -0.533 37.516 38.000 0.082 0.000 1.044 167 I HN -0.079 nan 8.210 nan 0.000 0.408 168 D N -0.464 119.909 120.400 -0.045 0.000 2.117 168 D HA -0.242 4.401 4.640 0.005 0.000 0.197 168 D C 1.984 178.214 176.300 -0.118 0.000 0.987 168 D CA 1.296 55.237 54.000 -0.100 0.000 0.829 168 D CB -0.574 40.140 40.800 -0.143 0.000 0.961 168 D HN 0.478 nan 8.370 nan 0.000 0.460 169 H N 0.160 119.046 119.070 -0.305 0.000 2.352 169 H HA -0.128 4.431 4.556 0.004 0.000 0.299 169 H C 1.833 177.130 175.328 -0.053 0.000 1.097 169 H CA 1.513 57.411 56.048 -0.249 0.000 1.311 169 H CB 0.038 29.608 29.762 -0.320 0.000 1.377 169 H HN 0.155 nan 8.280 nan 0.000 0.504 170 C N 1.055 120.265 119.300 -0.150 0.000 2.453 170 C HA -0.057 4.406 4.460 0.005 0.000 0.277 170 C C 2.762 177.683 174.990 -0.116 0.000 1.262 170 C CA 0.958 59.883 59.018 -0.154 0.000 1.718 170 C CB -0.679 27.045 27.740 -0.027 0.000 2.031 170 C HN 0.576 nan 8.230 nan 0.000 0.480 171 K N 1.476 121.834 120.400 -0.070 0.000 2.097 171 K HA -0.103 4.220 4.320 0.005 0.000 0.206 171 K C 2.220 178.770 176.600 -0.083 0.000 1.049 171 K CA 1.589 57.840 56.287 -0.060 0.000 0.933 171 K CB -0.315 32.163 32.500 -0.037 0.000 0.717 171 K HN 0.497 nan 8.250 nan 0.000 0.442 172 A N 1.096 123.865 122.820 -0.085 0.000 1.898 172 A HA -0.140 4.184 4.320 0.005 0.000 0.216 172 A C 2.186 179.729 177.584 -0.067 0.000 1.181 172 A CA 1.756 53.758 52.037 -0.058 0.000 0.620 172 A CB -0.495 18.501 19.000 -0.006 0.000 0.819 172 A HN 0.181 nan 8.150 nan 0.000 0.442 173 S N -0.185 115.450 115.700 -0.108 0.000 2.382 173 S HA -0.172 4.302 4.470 0.005 0.000 0.228 173 S C 1.987 176.569 174.600 -0.030 0.000 1.027 173 S CA 1.417 59.622 58.200 0.008 0.000 0.991 173 S CB -0.328 62.810 63.200 -0.103 0.000 0.823 173 S HN 0.624 nan 8.310 nan 0.000 0.469 174 R N 1.002 121.433 120.500 -0.116 0.000 2.105 174 R HA -0.004 4.340 4.340 0.005 0.000 0.239 174 R C 2.518 178.594 176.300 -0.374 0.000 1.135 174 R CA 1.171 57.101 56.100 -0.283 0.000 0.967 174 R CB -0.230 29.884 30.300 -0.311 0.000 0.861 174 R HN 0.337 nan 8.270 nan 0.000 0.442 175 R N 0.072 120.430 120.500 -0.236 0.000 2.092 175 R HA -0.062 4.281 4.340 0.005 0.000 0.231 175 R C 2.276 178.435 176.300 -0.235 0.000 1.119 175 R CA 1.156 57.136 56.100 -0.199 0.000 0.970 175 R CB -0.273 29.949 30.300 -0.130 0.000 0.864 175 R HN 0.045 nan 8.270 nan 0.000 0.440 176 V N 0.143 119.853 119.914 -0.340 0.000 2.343 176 V HA -0.263 3.861 4.120 0.005 0.000 0.247 176 V C 2.341 177.881 176.094 -0.922 0.000 1.051 176 V CA 2.045 63.974 62.300 -0.619 0.000 1.036 176 V CB -0.463 30.738 31.823 -1.038 0.000 0.654 176 V HN 0.352 nan 8.190 nan 0.000 0.451 177 S N 0.017 115.281 115.700 -0.727 0.000 2.353 177 S HA -0.242 4.231 4.470 0.005 0.000 0.222 177 S C 2.179 176.703 174.600 -0.128 0.000 1.035 177 S CA 1.831 59.779 58.200 -0.420 0.000 1.025 177 S CB -0.445 62.851 63.200 0.161 0.000 0.902 177 S HN 0.627 nan 8.310 nan 0.000 0.440 178 A N 0.157 122.916 122.820 -0.102 0.000 1.940 178 A HA -0.111 4.213 4.320 0.005 0.000 0.219 178 A C 2.035 179.637 177.584 0.031 0.000 1.176 178 A CA 1.925 53.983 52.037 0.036 0.000 0.631 178 A CB -1.170 17.818 19.000 -0.019 0.000 0.814 178 A HN 0.835 nan 8.150 nan 0.000 0.446 179 Y N -0.380 119.833 120.300 -0.145 0.000 2.145 179 Y HA -0.188 4.365 4.550 0.006 0.000 0.286 179 Y C 1.898 177.841 175.900 0.072 0.000 1.145 179 Y CA 1.401 59.454 58.100 -0.078 0.000 1.148 179 Y CB -0.588 37.817 38.460 -0.091 0.000 0.981 179 Y HN 0.243 nan 8.280 nan 0.000 0.507 180 F N 0.779 120.561 119.950 -0.280 0.000 2.065 180 F HA -0.126 4.406 4.527 0.007 0.000 0.298 180 F C 2.750 178.415 175.800 -0.226 0.000 1.112 180 F CA 1.239 59.037 58.000 -0.336 0.000 1.212 180 F CB -1.524 37.372 39.000 -0.172 0.000 0.975 180 F HN 0.205 nan 8.300 nan 0.000 0.476 181 G N -0.824 108.045 108.800 0.114 0.000 2.418 181 G HA2 -0.260 3.703 3.960 0.005 0.000 0.217 181 G HA3 -0.260 3.703 3.960 0.005 0.000 0.217 181 G C 1.637 176.460 174.900 -0.129 0.000 1.158 181 G CA 0.848 46.001 45.100 0.089 0.000 0.771 181 G HN 0.337 nan 8.290 nan 0.000 0.545 182 E N -0.137 119.756 120.200 -0.512 0.000 2.085 182 E HA -0.128 4.225 4.350 0.005 0.000 0.194 182 E C 2.809 179.247 176.600 -0.271 0.000 0.994 182 E CA 1.157 57.097 56.400 -0.766 0.000 0.801 182 E CB 0.028 29.389 29.700 -0.565 0.000 0.743 182 E HN 0.361 nan 8.360 nan 0.000 0.453 183 Q N -0.384 119.279 119.800 -0.227 0.000 2.123 183 Q HA -0.060 4.283 4.340 0.005 0.000 0.199 183 Q C 2.143 178.072 176.000 -0.118 0.000 0.966 183 Q CA 0.932 56.629 55.803 -0.177 0.000 0.845 183 Q CB 0.131 28.690 28.738 -0.298 0.000 0.907 183 Q HN 0.372 nan 8.270 nan 0.000 0.439 184 L N -1.045 120.114 121.223 -0.106 0.000 2.585 184 L HA 0.216 4.559 4.340 0.005 0.000 0.226 184 L C 1.054 177.909 176.870 -0.024 0.000 1.113 184 L CA 0.413 55.211 54.840 -0.071 0.000 0.876 184 L CB 0.063 42.071 42.059 -0.085 0.000 1.072 184 L HN 0.319 nan 8.230 nan 0.000 0.468 185 G N 0.870 109.674 108.800 0.006 0.000 2.147 185 G HA2 -0.280 3.684 3.960 0.005 0.000 0.244 185 G HA3 -0.280 3.684 3.960 0.005 0.000 0.244 185 G C 0.276 175.216 174.900 0.067 0.000 1.005 185 G CA 0.571 45.701 45.100 0.050 0.000 0.713 185 G HN 0.341 nan 8.290 nan 0.000 0.515 186 T N 0.550 115.149 114.554 0.074 0.000 2.971 186 T HA 0.647 5.000 4.350 0.005 0.000 0.304 186 T C -2.852 171.914 174.700 0.110 0.000 1.038 186 T CA -0.970 61.179 62.100 0.082 0.000 1.007 186 T CB 2.524 71.427 68.868 0.057 0.000 1.055 186 T HN 0.036 nan 8.240 nan 0.000 0.451 187 P HA 0.211 nan 4.420 nan 0.000 0.269 187 P C -0.592 176.760 177.300 0.087 0.000 1.209 187 P CA -0.171 63.001 63.100 0.119 0.000 0.776 187 P CB 0.607 32.351 31.700 0.074 0.000 0.876 188 S N 1.894 117.664 115.700 0.117 0.000 2.475 188 S HA 0.356 4.829 4.470 0.005 0.000 0.281 188 S C 0.070 174.671 174.600 0.002 0.000 1.198 188 S CA -0.644 57.635 58.200 0.131 0.000 1.063 188 S CB -0.003 63.364 63.200 0.278 0.000 0.972 188 S HN 0.167 nan 8.310 nan 0.000 0.486 192 I N 2.883 123.418 120.570 -0.058 0.000 2.307 192 I HA 0.368 4.542 4.170 0.005 0.000 0.289 192 I C -0.858 175.259 176.117 -0.000 0.000 1.021 192 I CA -0.472 60.804 61.300 -0.039 0.000 1.224 192 I CB 0.787 38.749 38.000 -0.064 0.000 1.376 192 I HN 0.446 nan 8.210 nan 0.000 0.470 193 W N 9.617 130.862 121.300 -0.091 0.000 2.839 193 W HA 0.737 5.401 4.660 0.007 0.000 0.334 193 W C -1.443 175.054 176.519 -0.036 0.000 1.064 193 W CA -0.885 56.419 57.345 -0.068 0.000 1.236 193 W CB 1.236 30.671 29.460 -0.042 0.000 1.405 193 W HN 0.319 nan 8.180 nan 0.000 0.478 194 I N 4.660 124.498 120.570 -1.219 0.000 2.828 194 I HA 0.640 4.813 4.170 0.005 0.000 0.302 194 I C -2.068 173.012 176.117 -1.730 0.000 1.101 194 I CA -2.688 57.881 61.300 -1.218 0.000 1.031 194 I CB 3.009 40.635 38.000 -0.625 0.000 1.231 194 I HN 0.288 nan 8.210 nan 0.000 0.427 195 P HA 0.103 nan 4.420 nan 0.000 0.255 195 P C -0.459 176.484 177.300 -0.595 0.000 1.248 195 P CA 0.080 62.634 63.100 -0.910 0.000 0.807 195 P CB -0.112 31.278 31.700 -0.516 0.000 1.150 196 D N 1.132 121.167 120.400 -0.608 0.000 2.583 196 D HA 0.315 4.958 4.640 0.005 0.000 0.232 196 D C 1.285 177.240 176.300 -0.576 0.000 1.128 196 D CA 1.542 55.191 54.000 -0.585 0.000 0.859 196 D CB 0.040 40.624 40.800 -0.361 0.000 1.169 196 D HN 0.228 nan 8.370 nan 0.000 0.481 200 D N 0.336 120.768 120.400 0.053 0.000 2.592 200 D HA 0.316 4.959 4.640 0.005 0.000 0.259 200 D C -0.231 176.093 176.300 0.040 0.000 1.144 200 D CA -0.712 53.311 54.000 0.037 0.000 1.080 200 D CB 1.088 41.902 40.800 0.022 0.000 1.225 200 D HN 0.095 nan 8.370 nan 0.000 0.619 201 I N 1.406 121.987 120.570 0.017 0.000 3.015 201 I HA -0.066 4.107 4.170 0.005 0.000 0.309 201 I C 0.684 176.794 176.117 -0.013 0.000 1.229 201 I CA 0.937 62.238 61.300 0.002 0.000 1.430 201 I CB -1.366 36.630 38.000 -0.007 0.000 1.347 201 I HN 0.107 nan 8.210 nan 0.000 0.544 202 T N 6.507 121.033 114.554 -0.047 0.000 2.859 202 T HA 0.422 4.775 4.350 0.005 0.000 0.281 202 T C 1.411 176.029 174.700 -0.136 0.000 1.005 202 T CA -0.604 61.431 62.100 -0.108 0.000 1.025 202 T CB 2.546 71.276 68.868 -0.230 0.000 0.977 202 T HN 0.353 nan 8.240 nan 0.000 0.458 203 V N 0.804 120.643 119.914 -0.124 0.000 2.426 203 V HA 0.084 4.207 4.120 0.005 0.000 0.242 203 V C 0.754 176.765 176.094 -0.139 0.000 1.036 203 V CA 0.998 63.234 62.300 -0.107 0.000 1.044 203 V CB -0.040 31.737 31.823 -0.077 0.000 0.688 203 V HN 0.797 nan 8.190 nan 0.000 0.462 204 D N -0.455 119.839 120.400 -0.176 0.000 2.438 204 D HA 0.289 4.933 4.640 0.005 0.000 0.257 204 D C 0.958 177.087 176.300 -0.286 0.000 1.148 204 D CA -0.302 53.589 54.000 -0.183 0.000 0.902 204 D CB 0.987 41.711 40.800 -0.127 0.000 1.062 204 D HN 0.073 nan 8.370 nan 0.000 0.518 205 R N 1.913 122.201 120.500 -0.355 0.000 2.275 205 R HA 0.045 4.389 4.340 0.005 0.000 0.199 205 R C 1.657 177.908 176.300 -0.081 0.000 0.989 205 R CA 0.177 55.982 56.100 -0.491 0.000 1.016 205 R CB 0.352 30.407 30.300 -0.409 0.000 0.918 205 R HN 0.303 nan 8.270 nan 0.000 0.473 206 L N 0.513 121.701 121.223 -0.057 0.000 2.049 206 L HA 0.097 4.440 4.340 0.005 0.000 0.203 206 L C 2.200 179.083 176.870 0.022 0.000 1.074 206 L CA 1.753 56.600 54.840 0.012 0.000 0.749 206 L CB -0.744 41.317 42.059 0.003 0.000 0.907 206 L HN 0.077 nan 8.230 nan 0.000 0.439 207 A N 0.408 123.219 122.820 -0.016 0.000 1.903 207 A HA -0.172 4.151 4.320 0.005 0.000 0.219 207 A C 0.037 177.614 177.584 -0.012 0.000 1.191 207 A CA 2.373 54.399 52.037 -0.018 0.000 0.638 207 A CB -2.241 16.729 19.000 -0.051 0.000 0.823 207 A HN 0.472 nan 8.150 nan 0.000 0.451 208 P HA -0.105 nan 4.420 nan 0.000 0.218 208 P C 1.430 178.717 177.300 -0.022 0.000 1.149 208 P CA 1.193 64.284 63.100 -0.016 0.000 0.817 208 P CB -0.114 31.614 31.700 0.047 0.000 0.785 209 R N -0.398 120.107 120.500 0.008 0.000 2.075 209 R HA -0.097 4.246 4.340 0.005 0.000 0.232 209 R C 2.465 178.846 176.300 0.135 0.000 1.126 209 R CA 1.289 57.369 56.100 -0.034 0.000 0.963 209 R CB -0.613 29.732 30.300 0.075 0.000 0.858 209 R HN 0.319 nan 8.270 nan 0.000 0.435 210 Q N 0.158 120.029 119.800 0.119 0.000 2.061 210 Q HA -0.158 4.185 4.340 0.005 0.000 0.204 210 Q C 2.166 178.231 176.000 0.108 0.000 0.984 210 Q CA 1.474 57.351 55.803 0.124 0.000 0.846 210 Q CB -0.087 28.696 28.738 0.075 0.000 0.902 210 Q HN 0.292 nan 8.270 nan 0.000 0.421 211 R N 0.097 120.634 120.500 0.062 0.000 2.081 211 R HA -0.149 4.194 4.340 0.005 0.000 0.235 211 R C 2.314 178.656 176.300 0.070 0.000 1.131 211 R CA 1.028 57.163 56.100 0.058 0.000 0.960 211 R CB -0.415 29.903 30.300 0.031 0.000 0.856 211 R HN 0.182 nan 8.270 nan 0.000 0.436 212 L N 1.067 122.308 121.223 0.031 0.000 2.017 212 L HA -0.152 4.191 4.340 0.005 0.000 0.208 212 L C 2.079 179.052 176.870 0.172 0.000 1.073 212 L CA 1.482 56.326 54.840 0.006 0.000 0.745 212 L CB -0.704 41.187 42.059 -0.280 0.000 0.894 212 L HN 0.099 nan 8.230 nan 0.000 0.432 213 L N 0.043 121.476 121.223 0.351 0.000 2.013 213 L HA -0.205 4.138 4.340 0.005 0.000 0.212 213 L C 2.534 179.566 176.870 0.269 0.000 1.073 213 L CA 2.311 57.389 54.840 0.397 0.000 0.753 213 L CB -1.327 40.927 42.059 0.325 0.000 0.890 213 L HN 0.348 nan 8.230 nan 0.000 0.432 214 A N -0.847 122.086 122.820 0.187 0.000 1.877 214 A HA -0.099 4.224 4.320 0.005 0.000 0.216 214 A C 2.453 180.115 177.584 0.130 0.000 1.186 214 A CA 2.003 54.125 52.037 0.143 0.000 0.620 214 A CB -1.238 17.825 19.000 0.106 0.000 0.822 214 A HN 0.578 nan 8.150 nan 0.000 0.443 215 A N -0.314 122.575 122.820 0.114 0.000 1.908 215 A HA -0.098 4.225 4.320 0.005 0.000 0.218 215 A C 2.174 179.815 177.584 0.095 0.000 1.181 215 A CA 1.656 53.753 52.037 0.099 0.000 0.627 215 A CB -0.650 18.404 19.000 0.090 0.000 0.818 215 A HN 0.481 nan 8.150 nan 0.000 0.445 216 L N -0.714 120.561 121.223 0.086 0.000 2.093 216 L HA -0.162 4.181 4.340 0.005 0.000 0.208 216 L C 2.043 179.027 176.870 0.190 0.000 1.085 216 L CA 1.212 56.083 54.840 0.052 0.000 0.755 216 L CB -0.546 41.362 42.059 -0.250 0.000 0.904 216 L HN 0.270 nan 8.230 nan 0.000 0.435 217 D N -0.113 120.437 120.400 0.250 0.000 2.117 217 D HA -0.221 4.422 4.640 0.005 0.000 0.197 217 D C 2.058 178.444 176.300 0.143 0.000 0.987 217 D CA 1.119 55.257 54.000 0.229 0.000 0.829 217 D CB 0.058 40.970 40.800 0.187 0.000 0.961 217 D HN 0.345 nan 8.370 nan 0.000 0.460 218 E N 0.190 120.459 120.200 0.115 0.000 2.051 218 E HA -0.129 4.224 4.350 0.005 0.000 0.192 218 E C 2.120 178.765 176.600 0.075 0.000 0.991 218 E CA 0.629 57.078 56.400 0.083 0.000 0.799 218 E CB 0.158 29.901 29.700 0.072 0.000 0.748 218 E HN -0.018 nan 8.360 nan 0.000 0.449 219 V N 1.829 121.792 119.914 0.081 0.000 2.392 219 V HA -0.257 3.866 4.120 0.005 0.000 0.249 219 V C 2.257 178.394 176.094 0.071 0.000 1.059 219 V CA 2.006 64.343 62.300 0.063 0.000 1.051 219 V CB -0.581 31.278 31.823 0.059 0.000 0.658 219 V HN 0.467 nan 8.190 nan 0.000 0.455 220 I N -1.106 119.529 120.570 0.109 0.000 3.861 220 I HA 0.132 4.306 4.170 0.005 0.000 0.329 220 I C 2.118 178.289 176.117 0.089 0.000 1.321 220 I CA 0.703 62.073 61.300 0.116 0.000 1.126 220 I CB -0.183 37.917 38.000 0.167 0.000 1.018 220 I HN 0.225 nan 8.210 nan 0.000 0.407 221 S N 0.686 116.429 115.700 0.071 0.000 2.368 221 S HA -0.189 4.284 4.470 0.005 0.000 0.225 221 S C 1.075 175.698 174.600 0.038 0.000 1.030 221 S CA 0.549 58.782 58.200 0.054 0.000 0.999 221 S CB -0.561 62.668 63.200 0.048 0.000 0.844 221 S HN 0.717 nan 8.310 nan 0.000 0.459 222 E N 1.974 122.190 120.200 0.026 0.000 2.351 222 E HA 0.121 4.474 4.350 0.005 0.000 0.266 222 E C -0.963 175.649 176.600 0.019 0.000 1.031 222 E CA -0.165 56.243 56.400 0.013 0.000 0.911 222 E CB 0.310 30.005 29.700 -0.009 0.000 0.986 222 E HN 0.258 nan 8.360 nan 0.000 0.446 223 K N 4.149 124.563 120.400 0.023 0.000 2.276 223 K HA 0.300 4.623 4.320 0.005 0.000 0.283 223 K C -0.521 176.097 176.600 0.031 0.000 1.044 223 K CA -0.061 56.246 56.287 0.034 0.000 0.944 223 K CB 0.744 33.263 32.500 0.031 0.000 1.012 223 K HN 0.423 nan 8.250 nan 0.000 0.472 224 L N 1.769 123.024 121.223 0.053 0.000 2.319 224 L HA 0.382 4.725 4.340 0.005 0.000 0.267 224 L C 0.144 177.063 176.870 0.082 0.000 1.011 224 L CA -1.291 53.585 54.840 0.060 0.000 0.818 224 L CB 1.322 43.391 42.059 0.018 0.000 1.316 224 L HN 0.571 nan 8.230 nan 0.000 0.432 225 N N 2.845 121.590 118.700 0.075 0.000 2.427 225 N HA 0.061 4.804 4.740 0.005 0.000 0.269 225 N C -1.746 173.755 175.510 -0.016 0.000 1.235 225 N CA -1.392 51.649 53.050 -0.016 0.000 0.934 225 N CB 1.177 39.575 38.487 -0.149 0.000 1.121 225 N HN 0.312 nan 8.380 nan 0.000 0.480 226 P HA -0.110 nan 4.420 nan 0.000 0.223 226 P C 0.606 177.883 177.300 -0.039 0.000 1.144 226 P CA 0.820 63.918 63.100 -0.003 0.000 0.783 226 P CB 0.158 31.855 31.700 -0.006 0.000 0.771 227 A N -1.225 121.504 122.820 -0.152 0.000 2.119 227 A HA -0.107 4.216 4.320 0.005 0.000 0.216 227 A C 1.624 179.161 177.584 -0.079 0.000 1.152 227 A CA 0.994 52.931 52.037 -0.168 0.000 0.708 227 A CB -1.257 17.571 19.000 -0.287 0.000 0.805 227 A HN 0.331 nan 8.150 nan 0.000 0.460 228 H N -3.770 115.346 119.070 0.077 0.000 2.885 228 H HA 0.218 4.777 4.556 0.005 0.000 0.260 228 H C -0.062 175.355 175.328 0.149 0.000 0.985 228 H CA 0.241 56.347 56.048 0.097 0.000 1.210 228 H CB 0.491 30.311 29.762 0.097 0.000 1.466 228 H HN 0.639 nan 8.280 nan 0.000 0.493 229 H N -0.054 119.087 119.070 0.117 0.000 2.954 229 H HA 0.455 5.015 4.556 0.006 0.000 0.361 229 H C -1.767 173.573 175.328 0.020 0.000 1.122 229 H CA -0.660 55.426 56.048 0.064 0.000 1.217 229 H CB 1.190 30.989 29.762 0.062 0.000 1.776 229 H HN -0.004 nan 8.280 nan 0.000 0.533 230 I N 3.707 123.840 120.570 -0.729 0.000 2.545 230 I HA 0.228 4.401 4.170 0.005 0.000 0.292 230 I C -0.773 174.932 176.117 -0.687 0.000 1.040 230 I CA -0.878 60.086 61.300 -0.559 0.000 1.068 230 I CB 1.961 39.758 38.000 -0.339 0.000 1.251 230 I HN 0.581 nan 8.210 nan 0.000 0.424 231 D N 5.119 125.301 120.400 -0.364 0.000 2.210 231 D HA 0.638 5.282 4.640 0.005 0.000 0.249 231 D C -0.493 175.751 176.300 -0.093 0.000 1.078 231 D CA 0.043 53.954 54.000 -0.148 0.000 0.875 231 D CB 2.196 43.019 40.800 0.038 0.000 1.175 231 D HN 0.580 nan 8.370 nan 0.000 0.440 232 A N 1.229 123.999 122.820 -0.083 0.000 2.454 232 A HA 0.685 5.008 4.320 0.005 0.000 0.302 232 A C -0.722 176.798 177.584 -0.107 0.000 1.079 232 A CA -0.717 51.269 52.037 -0.084 0.000 0.731 232 A CB 1.588 20.514 19.000 -0.123 0.000 1.299 232 A HN 0.333 nan 8.150 nan 0.000 0.413 233 V N -0.974 118.845 119.914 -0.158 0.000 2.604 233 V HA 0.834 4.957 4.120 0.005 0.000 0.305 233 V C -0.539 175.252 176.094 -0.506 0.000 1.043 233 V CA -0.588 61.476 62.300 -0.393 0.000 0.888 233 V CB 1.479 33.035 31.823 -0.444 0.000 0.995 233 V HN 1.004 nan 8.190 nan 0.000 0.429 234 E N 2.904 122.737 120.200 -0.612 0.000 2.224 234 E HA 0.615 4.969 4.350 0.005 0.000 0.265 234 E C -0.266 176.267 176.600 -0.111 0.000 0.878 234 E CA -0.433 55.788 56.400 -0.299 0.000 0.759 234 E CB 2.037 31.681 29.700 -0.094 0.000 1.164 234 E HN 1.078 nan 8.360 nan 0.000 0.414 235 S N 4.040 119.840 115.700 0.166 0.000 2.672 235 S HA 0.511 4.984 4.470 0.005 0.000 0.276 235 S C -0.226 174.589 174.600 0.358 0.000 1.207 235 S CA -0.815 57.642 58.200 0.427 0.000 1.002 235 S CB 1.613 65.044 63.200 0.385 0.000 0.998 235 S HN 0.493 nan 8.310 nan 0.000 0.542 236 K N 0.261 120.796 120.400 0.224 0.000 2.464 236 K HA 0.392 4.716 4.320 0.005 0.000 0.253 236 K C -0.023 176.463 176.600 -0.191 0.000 0.933 236 K CA -0.768 55.487 56.287 -0.053 0.000 0.801 236 K CB 1.895 34.373 32.500 -0.036 0.000 1.271 236 K HN 0.538 nan 8.250 nan 0.000 0.430 237 L N 4.492 125.532 121.223 -0.306 0.000 2.102 237 L HA 0.268 4.611 4.340 0.005 0.000 0.202 237 L C -0.129 176.765 176.870 0.040 0.000 1.076 237 L CA 1.451 56.200 54.840 -0.150 0.000 0.761 237 L CB 0.001 41.982 42.059 -0.131 0.000 0.921 237 L HN 0.600 nan 8.230 nan 0.000 0.444 238 F N -1.869 117.974 119.950 -0.178 0.000 2.650 238 F HA 0.719 5.249 4.527 0.005 0.000 0.310 238 F C -0.433 175.333 175.800 -0.056 0.000 1.112 238 F CA -0.701 57.238 58.000 -0.101 0.000 0.986 238 F CB 0.318 39.281 39.000 -0.061 0.000 1.285 238 F HN -0.041 nan 8.300 nan 0.000 0.440 239 G N 3.032 111.801 108.800 -0.053 0.000 2.453 239 G HA2 0.625 4.588 3.960 0.005 0.000 0.323 239 G HA3 0.625 4.588 3.960 0.005 0.000 0.323 239 G C -1.336 173.616 174.900 0.086 0.000 1.198 239 G CA -1.092 43.972 45.100 -0.060 0.000 0.959 239 G HN 0.603 nan 8.290 nan 0.000 0.482 240 I N 1.284 121.900 120.570 0.077 0.000 2.683 240 I HA 0.293 4.466 4.170 0.005 0.000 0.286 240 I C 1.648 177.783 176.117 0.030 0.000 1.175 240 I CA 0.991 62.323 61.300 0.054 0.000 1.429 240 I CB 0.508 38.495 38.000 -0.021 0.000 1.371 240 I HN 1.121 nan 8.210 nan 0.000 0.569 241 G N 5.275 114.089 108.800 0.023 0.000 2.253 241 G HA2 -0.200 3.764 3.960 0.005 0.000 0.251 241 G HA3 -0.200 3.764 3.960 0.005 0.000 0.251 241 G C 0.588 175.486 174.900 -0.004 0.000 0.998 241 G CA 0.292 45.394 45.100 0.002 0.000 0.621 241 G HN 1.155 nan 8.290 nan 0.000 0.524 242 A N 0.394 123.222 122.820 0.012 0.000 2.674 242 A HA 0.609 4.932 4.320 0.005 0.000 0.286 242 A C 1.481 179.107 177.584 0.070 0.000 0.980 242 A CA 1.065 53.095 52.037 -0.011 0.000 1.028 242 A CB 0.090 19.036 19.000 -0.089 0.000 1.199 242 A HN 0.509 nan 8.150 nan 0.000 0.499 243 E N -0.029 120.237 120.200 0.109 0.000 2.208 243 E HA -0.079 4.275 4.350 0.005 0.000 0.193 243 E C 1.133 177.785 176.600 0.087 0.000 0.988 243 E CA 1.545 58.037 56.400 0.153 0.000 0.828 243 E CB -0.508 29.279 29.700 0.145 0.000 0.763 243 E HN 0.348 nan 8.360 nan 0.000 0.478 244 S N -0.473 115.277 115.700 0.083 0.000 2.425 244 S HA 0.012 4.485 4.470 0.005 0.000 0.225 244 S C 0.020 174.735 174.600 0.191 0.000 1.024 244 S CA 0.425 58.683 58.200 0.098 0.000 0.951 244 S CB -0.171 63.079 63.200 0.083 0.000 0.796 244 S HN 0.438 nan 8.310 nan 0.000 0.498 245 Y N 1.217 121.530 120.300 0.022 0.000 2.441 245 Y HA 0.473 5.026 4.550 0.005 0.000 0.334 245 Y C -1.496 174.402 175.900 -0.004 0.000 1.061 245 Y CA -0.988 57.123 58.100 0.018 0.000 1.032 245 Y CB 1.261 39.736 38.460 0.025 0.000 1.266 245 Y HN -0.241 nan 8.280 nan 0.000 0.441 246 T N 6.192 120.458 114.554 -0.481 0.000 2.786 246 T HA 0.314 4.668 4.350 0.005 0.000 0.283 246 T C 0.855 175.053 174.700 -0.837 0.000 0.992 246 T CA -0.500 61.264 62.100 -0.559 0.000 0.954 246 T CB 1.486 70.206 68.868 -0.246 0.000 0.934 246 T HN 0.596 nan 8.240 nan 0.000 0.440 247 V N 2.806 122.169 119.914 -0.919 0.000 2.255 247 V HA -0.032 4.091 4.120 0.005 0.000 0.247 247 V C 1.967 177.658 176.094 -0.672 0.000 1.051 247 V CA 1.873 63.731 62.300 -0.736 0.000 1.018 247 V CB -0.647 30.884 31.823 -0.487 0.000 0.641 247 V HN 0.992 nan 8.190 nan 0.000 0.445 248 G N 1.432 109.864 108.800 -0.613 0.000 3.064 248 G HA2 0.360 4.323 3.960 0.005 0.000 0.286 248 G HA3 0.360 4.323 3.960 0.005 0.000 0.286 248 G C 0.329 175.078 174.900 -0.252 0.000 0.834 248 G CA 0.475 45.154 45.100 -0.702 0.000 1.856 248 G HN 0.570 nan 8.290 nan 0.000 0.559 249 S N 1.248 116.839 115.700 -0.181 0.000 2.655 249 S HA 0.143 4.616 4.470 0.005 0.000 0.265 249 S C 1.603 176.315 174.600 0.187 0.000 1.240 249 S CA -0.223 57.996 58.200 0.032 0.000 0.986 249 S CB 1.228 64.470 63.200 0.069 0.000 0.985 249 S HN 0.366 nan 8.310 nan 0.000 0.562 250 N N 1.077 119.908 118.700 0.218 0.000 2.043 250 N HA -0.196 4.547 4.740 0.005 0.000 0.193 250 N C 1.377 177.063 175.510 0.293 0.000 1.037 250 N CA 2.257 55.508 53.050 0.335 0.000 0.851 250 N CB -0.862 37.902 38.487 0.461 0.000 1.027 250 N HN 0.734 nan 8.380 nan 0.000 0.422 251 E N -0.472 119.865 120.200 0.227 0.000 2.077 251 E HA -0.073 4.280 4.350 0.005 0.000 0.193 251 E C 1.713 178.390 176.600 0.128 0.000 0.989 251 E CA 0.852 57.348 56.400 0.159 0.000 0.800 251 E CB -0.586 29.194 29.700 0.132 0.000 0.746 251 E HN 0.467 nan 8.360 nan 0.000 0.452 252 F N 0.135 120.087 119.950 0.003 0.000 2.091 252 F HA -0.191 4.338 4.527 0.004 0.000 0.299 252 F C 0.603 176.389 175.800 -0.023 0.000 1.103 252 F CA 1.157 59.103 58.000 -0.090 0.000 1.228 252 F CB -0.108 38.711 39.000 -0.302 0.000 0.984 252 F HN -0.076 nan 8.300 nan 0.000 0.477 256 Y N 2.218 122.401 120.300 -0.195 0.000 2.114 256 Y HA 0.155 4.708 4.550 0.004 0.000 0.284 256 Y C 2.952 178.843 175.900 -0.014 0.000 1.143 256 Y CA 2.915 60.932 58.100 -0.138 0.000 1.135 256 Y CB -0.114 38.292 38.460 -0.090 0.000 0.980 256 Y HN 0.263 nan 8.280 nan 0.000 0.499 257 A N -1.243 121.665 122.820 0.147 0.000 1.969 257 A HA -0.145 4.178 4.320 0.005 0.000 0.218 257 A C 2.190 179.773 177.584 -0.002 0.000 1.169 257 A CA 2.088 54.181 52.037 0.092 0.000 0.635 257 A CB -1.157 17.930 19.000 0.146 0.000 0.810 257 A HN 0.508 nan 8.150 nan 0.000 0.445 258 T N 0.347 114.893 114.554 -0.014 0.000 2.770 258 T HA -0.122 4.231 4.350 0.005 0.000 0.263 258 T C 2.421 177.083 174.700 -0.063 0.000 1.039 258 T CA 1.935 64.032 62.100 -0.006 0.000 1.142 258 T CB -0.382 68.465 68.868 -0.035 0.000 0.868 258 T HN 0.785 nan 8.240 nan 0.000 0.435 259 S N 1.406 117.021 115.700 -0.141 0.000 2.383 259 S HA -0.021 4.453 4.470 0.005 0.000 0.227 259 S C 1.922 176.402 174.600 -0.201 0.000 1.026 259 S CA 0.718 58.816 58.200 -0.170 0.000 0.981 259 S CB -0.194 62.886 63.200 -0.200 0.000 0.818 259 S HN 0.215 nan 8.310 nan 0.000 0.472 260 R N 0.562 120.878 120.500 -0.307 0.000 2.362 260 R HA 0.347 4.690 4.340 0.005 0.000 0.227 260 R C -0.019 176.206 176.300 -0.125 0.000 0.905 260 R CA 0.085 56.019 56.100 -0.277 0.000 1.067 260 R CB -0.228 29.757 30.300 -0.525 0.000 1.078 260 R HN 0.262 nan 8.270 nan 0.000 0.516 261 Q N 0.400 120.151 119.800 -0.083 0.000 2.463 261 Q HA -0.163 4.180 4.340 0.005 0.000 0.299 261 Q C -0.384 175.620 176.000 0.007 0.000 1.353 261 Q CA 1.534 57.324 55.803 -0.021 0.000 0.828 261 Q CB -2.422 26.308 28.738 -0.013 0.000 1.157 261 Q HN 0.557 nan 8.270 nan 0.000 0.436 262 T N -3.481 111.092 114.554 0.031 0.000 2.897 262 T HA 0.787 5.140 4.350 0.005 0.000 0.278 262 T C 0.544 175.272 174.700 0.047 0.000 0.981 262 T CA -0.317 61.820 62.100 0.062 0.000 0.973 262 T CB 1.862 70.818 68.868 0.147 0.000 1.092 262 T HN 0.408 nan 8.240 nan 0.000 0.543 263 A N 0.352 123.183 122.820 0.019 0.000 2.332 263 A HA 0.602 4.926 4.320 0.005 0.000 0.258 263 A C -0.414 177.180 177.584 0.018 0.000 1.087 263 A CA -0.647 51.396 52.037 0.010 0.000 0.802 263 A CB -0.101 18.878 19.000 -0.035 0.000 1.042 263 A HN 0.812 nan 8.150 nan 0.000 0.489 264 L N 1.637 122.873 121.223 0.022 0.000 2.322 264 L HA 0.539 4.882 4.340 0.005 0.000 0.281 264 L C -0.411 176.443 176.870 -0.028 0.000 1.014 264 L CA -0.304 54.549 54.840 0.022 0.000 0.815 264 L CB 1.241 43.342 42.059 0.070 0.000 1.247 264 L HN 0.776 nan 8.230 nan 0.000 0.421 265 C N 6.569 125.818 119.300 -0.086 0.000 2.295 265 C HA 0.600 5.063 4.460 0.005 0.000 0.331 265 C C -0.301 174.642 174.990 -0.079 0.000 1.280 265 C CA -0.874 58.041 59.018 -0.172 0.000 1.746 265 C CB -0.606 26.932 27.740 -0.337 0.000 2.328 265 C HN 0.754 nan 8.230 nan 0.000 0.521 266 L N 6.291 127.480 121.223 -0.057 0.000 2.280 266 L HA 0.413 4.756 4.340 0.005 0.000 0.287 266 L C -0.204 176.698 176.870 0.054 0.000 1.023 266 L CA -0.041 54.849 54.840 0.084 0.000 0.819 266 L CB 0.980 43.062 42.059 0.039 0.000 1.212 266 L HN 0.660 nan 8.230 nan 0.000 0.420 267 D N 2.486 122.979 120.400 0.156 0.000 2.280 267 D HA 0.294 4.938 4.640 0.005 0.000 0.236 267 D C 0.745 177.190 176.300 0.241 0.000 1.082 267 D CA -0.269 53.735 54.000 0.008 0.000 0.834 267 D CB 2.348 42.773 40.800 -0.624 0.000 1.100 267 D HN 0.600 nan 8.370 nan 0.000 0.486 268 A N 3.040 125.951 122.820 0.152 0.000 2.131 268 A HA -0.029 4.294 4.320 0.005 0.000 0.220 268 A C 1.786 179.481 177.584 0.185 0.000 1.158 268 A CA 1.660 53.790 52.037 0.155 0.000 0.665 268 A CB -0.192 18.851 19.000 0.072 0.000 0.795 268 A HN 0.618 nan 8.150 nan 0.000 0.460 269 G N -2.680 106.227 108.800 0.178 0.000 2.796 269 G HA2 0.013 3.976 3.960 0.005 0.000 0.210 269 G HA3 0.013 3.976 3.960 0.005 0.000 0.210 269 G C 1.119 176.116 174.900 0.162 0.000 1.146 269 G CA 0.272 45.452 45.100 0.134 0.000 0.779 269 G HN 0.761 nan 8.290 nan 0.000 0.535 270 H N -0.855 118.207 119.070 -0.013 0.000 2.563 270 H HA 0.156 4.715 4.556 0.005 0.000 0.272 270 H C 0.089 175.157 175.328 -0.434 0.000 1.005 270 H CA 0.130 56.027 56.048 -0.251 0.000 1.171 270 H CB 0.161 29.697 29.762 -0.375 0.000 1.351 270 H HN 0.276 nan 8.280 nan 0.000 0.602 271 F N -1.351 118.671 119.950 0.119 0.000 2.732 271 F HA 0.246 4.776 4.527 0.005 0.000 0.394 271 F C 0.797 176.648 175.800 0.086 0.000 1.194 271 F CA -1.048 57.011 58.000 0.098 0.000 1.127 271 F CB 0.468 39.557 39.000 0.149 0.000 1.470 271 F HN -0.035 nan 8.300 nan 0.000 0.505 272 H N 0.018 119.316 119.070 0.379 0.000 2.671 272 H HA 0.208 4.767 4.556 0.005 0.000 0.372 272 H C -2.267 173.181 175.328 0.202 0.000 1.227 272 H CA -0.962 55.236 56.048 0.248 0.000 1.426 272 H CB -0.290 29.586 29.762 0.191 0.000 1.480 272 H HN 0.038 nan 8.280 nan 0.000 0.611 273 P HA -0.081 nan 4.420 nan 0.000 0.264 273 P C 0.578 177.969 177.300 0.152 0.000 1.193 273 P CA 1.134 64.344 63.100 0.185 0.000 0.763 273 P CB 0.350 32.133 31.700 0.140 0.000 0.810 274 T N -1.024 113.598 114.554 0.114 0.000 7.578 274 T HA -0.320 4.033 4.350 0.005 0.000 0.299 274 T C 0.207 174.953 174.700 0.077 0.000 2.097 274 T CA 1.309 63.456 62.100 0.077 0.000 3.248 274 T CB -2.328 66.573 68.868 0.055 0.000 2.014 274 T HN 0.593 nan 8.240 nan 0.000 1.198 275 E N 1.150 121.428 120.200 0.130 0.000 2.316 275 E HA 0.499 4.852 4.350 0.005 0.000 0.275 275 E C 0.202 176.822 176.600 0.033 0.000 1.029 275 E CA -0.330 56.132 56.400 0.104 0.000 0.871 275 E CB 1.280 31.122 29.700 0.236 0.000 1.022 275 E HN 0.881 nan 8.360 nan 0.000 0.418 276 V N 3.919 123.796 119.914 -0.061 0.000 2.531 276 V HA 0.299 4.422 4.120 0.005 0.000 0.301 276 V C 0.917 176.903 176.094 -0.181 0.000 1.034 276 V CA -0.637 61.607 62.300 -0.093 0.000 0.865 276 V CB 1.189 32.980 31.823 -0.052 0.000 0.995 276 V HN 0.888 nan 8.190 nan 0.000 0.424 277 I N 2.176 122.627 120.570 -0.200 0.000 2.454 277 I HA -0.063 4.110 4.170 0.005 0.000 0.254 277 I C 2.286 178.331 176.117 -0.121 0.000 1.156 277 I CA 2.035 63.205 61.300 -0.217 0.000 1.433 277 I CB -0.324 37.582 38.000 -0.158 0.000 1.082 277 I HN 0.799 nan 8.210 nan 0.000 0.432 278 S N 1.270 116.920 115.700 -0.084 0.000 2.374 278 S HA -0.337 4.137 4.470 0.005 0.000 0.227 278 S C 1.676 176.247 174.600 -0.048 0.000 1.037 278 S CA 1.916 60.081 58.200 -0.059 0.000 1.024 278 S CB -0.957 62.210 63.200 -0.055 0.000 0.861 278 S HN 0.725 nan 8.310 nan 0.000 0.456 279 D N 1.422 121.785 120.400 -0.061 0.000 2.178 279 D HA -0.053 4.591 4.640 0.005 0.000 0.202 279 D C 1.868 178.140 176.300 -0.048 0.000 0.974 279 D CA 1.032 55.004 54.000 -0.047 0.000 0.841 279 D CB -0.152 40.617 40.800 -0.052 0.000 0.953 279 D HN 0.518 nan 8.370 nan 0.000 0.478 280 K N -0.198 120.156 120.400 -0.078 0.000 2.288 280 K HA 0.023 4.346 4.320 0.005 0.000 0.201 280 K C 2.066 178.647 176.600 -0.032 0.000 1.048 280 K CA 0.448 56.697 56.287 -0.064 0.000 0.956 280 K CB 0.136 32.564 32.500 -0.120 0.000 0.746 280 K HN 0.281 nan 8.250 nan 0.000 0.461 281 I N 1.583 122.135 120.570 -0.031 0.000 2.118 281 I HA -0.356 3.817 4.170 0.005 0.000 0.241 281 I C 2.512 178.617 176.117 -0.020 0.000 1.070 281 I CA 1.795 63.087 61.300 -0.013 0.000 1.327 281 I CB -0.534 37.467 38.000 0.002 0.000 1.034 281 I HN 0.200 nan 8.210 nan 0.000 0.405 282 S N 0.807 116.483 115.700 -0.040 0.000 2.453 282 S HA 0.002 4.476 4.470 0.005 0.000 0.231 282 S C 2.039 176.589 174.600 -0.084 0.000 1.005 282 S CA 0.632 58.753 58.200 -0.133 0.000 0.949 282 S CB -0.335 62.706 63.200 -0.264 0.000 0.774 282 S HN 0.416 nan 8.310 nan 0.000 0.510 283 A N 2.366 125.176 122.820 -0.016 0.000 1.855 283 A HA 0.611 4.934 4.320 0.005 0.000 0.213 283 A C 1.645 179.308 177.584 0.132 0.000 1.195 283 A CA 0.737 52.807 52.037 0.057 0.000 0.610 283 A CB -1.353 17.689 19.000 0.071 0.000 0.837 283 A HN 0.817 nan 8.150 nan 0.000 0.444 287 Y N -0.119 120.170 120.300 -0.019 0.000 2.452 287 Y HA 0.356 4.909 4.550 0.005 0.000 0.262 287 Y C 0.705 176.599 175.900 -0.011 0.000 1.089 287 Y CA -0.336 57.755 58.100 -0.015 0.000 1.262 287 Y CB 0.934 39.387 38.460 -0.012 0.000 1.236 287 Y HN -0.066 nan 8.280 nan 0.000 0.512 288 V N -1.983 118.003 119.914 0.119 0.000 2.815 288 V HA 0.513 4.636 4.120 0.005 0.000 0.314 288 V C -2.037 174.081 176.094 0.040 0.000 1.064 288 V CA -2.106 60.241 62.300 0.079 0.000 0.952 288 V CB 2.109 33.984 31.823 0.087 0.000 1.020 288 V HN -0.191 nan 8.190 nan 0.000 0.439 289 P HA 0.077 nan 4.420 nan 0.000 0.219 289 P C 0.163 177.485 177.300 0.037 0.000 1.150 289 P CA 0.985 64.100 63.100 0.025 0.000 0.814 289 P CB 0.397 32.111 31.700 0.023 0.000 0.787 290 Q N -1.690 118.141 119.800 0.051 0.000 2.511 290 Q HA 0.640 4.983 4.340 0.005 0.000 0.289 290 Q C -1.561 174.485 176.000 0.076 0.000 1.021 290 Q CA -0.576 55.276 55.803 0.082 0.000 0.785 290 Q CB 2.111 30.936 28.738 0.145 0.000 1.472 290 Q HN -0.106 nan 8.270 nan 0.000 0.411 291 L N 1.783 123.062 121.223 0.094 0.000 2.386 291 L HA 0.578 4.922 4.340 0.005 0.000 0.271 291 L C -1.377 175.552 176.870 0.098 0.000 0.993 291 L CA -1.073 53.803 54.840 0.060 0.000 0.819 291 L CB 1.764 43.835 42.059 0.020 0.000 1.294 291 L HN 0.460 nan 8.230 nan 0.000 0.414 292 L N 4.739 125.976 121.223 0.024 0.000 2.265 292 L HA 0.528 4.871 4.340 0.005 0.000 0.289 292 L C -1.007 175.813 176.870 -0.083 0.000 1.033 292 L CA -0.023 54.812 54.840 -0.008 0.000 0.814 292 L CB 1.023 43.008 42.059 -0.123 0.000 1.203 292 L HN 0.413 nan 8.230 nan 0.000 0.423 293 L N 5.877 127.089 121.223 -0.018 0.000 2.265 293 L HA 0.435 4.778 4.340 0.005 0.000 0.289 293 L C -0.340 176.578 176.870 0.080 0.000 1.033 293 L CA -0.397 54.435 54.840 -0.013 0.000 0.814 293 L CB 0.746 42.800 42.059 -0.008 0.000 1.203 293 L HN 0.599 nan 8.230 nan 0.000 0.423 294 H N 2.743 121.782 119.070 -0.051 0.000 2.597 294 H HA 0.375 4.934 4.556 0.005 0.000 0.303 294 H C -0.649 174.640 175.328 -0.065 0.000 1.057 294 H CA -0.838 55.160 56.048 -0.083 0.000 1.261 294 H CB 1.581 31.255 29.762 -0.145 0.000 1.397 294 H HN 0.301 nan 8.280 nan 0.000 0.461 295 V N 3.681 123.634 119.914 0.063 0.000 2.481 295 V HA 0.364 4.487 4.120 0.005 0.000 0.286 295 V C 0.158 176.298 176.094 0.077 0.000 1.042 295 V CA -0.323 62.006 62.300 0.049 0.000 0.928 295 V CB 1.301 33.142 31.823 0.030 0.000 0.986 295 V HN 0.875 nan 8.190 nan 0.000 0.462 296 S N 4.520 120.275 115.700 0.093 0.000 2.595 296 S HA 0.612 5.085 4.470 0.005 0.000 0.270 296 S C -1.128 173.502 174.600 0.051 0.000 1.145 296 S CA -1.050 57.235 58.200 0.142 0.000 0.825 296 S CB 1.913 65.231 63.200 0.198 0.000 1.107 296 S HN 0.836 nan 8.310 nan 0.000 0.461 297 R N 1.539 122.045 120.500 0.010 0.000 2.265 297 R HA 0.621 4.964 4.340 0.005 0.000 0.328 297 R C -2.856 173.401 176.300 -0.071 0.000 0.969 297 R CA -1.916 54.160 56.100 -0.041 0.000 0.832 297 R CB 1.263 31.515 30.300 -0.080 0.000 1.139 297 R HN 0.489 nan 8.270 nan 0.000 0.457 298 P HA 0.130 nan 4.420 nan 0.000 0.285 298 P C -1.074 176.118 177.300 -0.180 0.000 1.259 298 P CA -0.414 62.607 63.100 -0.132 0.000 0.794 298 P CB 1.600 33.273 31.700 -0.045 0.000 0.940 299 V N 5.944 125.687 119.914 -0.284 0.000 2.357 299 V HA 0.305 4.428 4.120 0.005 0.000 0.281 299 V C 0.990 177.070 176.094 -0.024 0.000 1.015 299 V CA -0.533 61.610 62.300 -0.262 0.000 0.827 299 V CB 0.601 32.063 31.823 -0.601 0.000 1.018 299 V HN 0.593 nan 8.190 nan 0.000 0.432 300 R N 1.313 121.864 120.500 0.086 0.000 3.943 300 R HA -0.162 4.181 4.340 0.005 0.000 0.459 300 R C -0.007 176.555 176.300 0.437 0.000 0.939 300 R CA 2.111 58.351 56.100 0.234 0.000 1.515 300 R CB -1.324 29.120 30.300 0.240 0.000 2.164 300 R HN 0.974 nan 8.270 nan 0.000 0.516 301 W N -1.678 119.688 121.300 0.110 0.000 2.900 301 W HA 0.282 4.945 4.660 0.005 0.000 0.382 301 W C -1.355 175.202 176.519 0.062 0.000 1.108 301 W CA -0.765 56.687 57.345 0.178 0.000 1.132 301 W CB -0.117 29.491 29.460 0.246 0.000 1.474 301 W HN -0.165 nan 8.180 nan 0.000 0.566 302 D N 1.760 122.005 120.400 -0.257 0.000 2.736 302 D HA 0.097 4.740 4.640 0.005 0.000 0.228 302 D C 1.574 177.186 176.300 -1.147 0.000 1.077 302 D CA 0.860 54.541 54.000 -0.532 0.000 1.096 302 D CB -0.161 40.354 40.800 -0.475 0.000 1.138 302 D HN 0.409 nan 8.370 nan 0.000 0.461 303 S N 0.048 114.926 115.700 -1.370 0.000 2.515 303 S HA -0.107 4.366 4.470 0.005 0.000 0.231 303 S C 0.657 174.982 174.600 -0.459 0.000 0.987 303 S CA -0.078 57.304 58.200 -1.362 0.000 0.936 303 S CB 0.040 62.768 63.200 -0.788 0.000 0.766 303 S HN 0.418 nan 8.310 nan 0.000 0.528 304 D N 1.378 121.616 120.400 -0.270 0.000 2.723 304 D HA -0.136 4.508 4.640 0.005 0.000 0.236 304 D C -0.591 175.736 176.300 0.046 0.000 1.138 304 D CA 0.885 54.868 54.000 -0.028 0.000 0.676 304 D CB -1.559 39.260 40.800 0.031 0.000 1.069 304 D HN 0.566 nan 8.370 nan 0.000 0.430 305 H N -1.248 117.733 119.070 -0.148 0.000 2.607 305 H HA 0.345 4.904 4.556 0.005 0.000 0.367 305 H C 0.762 175.859 175.328 -0.386 0.000 1.181 305 H CA -0.366 55.556 56.048 -0.209 0.000 1.402 305 H CB 0.714 30.359 29.762 -0.195 0.000 1.474 305 H HN -0.171 nan 8.280 nan 0.000 0.596 306 V N 2.404 122.001 119.914 -0.527 0.000 2.694 306 V HA -0.071 4.052 4.120 0.005 0.000 0.306 306 V C 0.213 175.913 176.094 -0.657 0.000 1.054 306 V CA -0.118 61.508 62.300 -1.123 0.000 1.161 306 V CB 0.484 31.879 31.823 -0.714 0.000 0.916 306 V HN 0.443 nan 8.190 nan 0.000 0.490 307 V N 6.998 126.501 119.914 -0.684 0.000 2.529 307 V HA 0.110 4.234 4.120 0.005 0.000 0.292 307 V C 0.339 176.329 176.094 -0.174 0.000 1.028 307 V CA 0.302 62.457 62.300 -0.241 0.000 1.074 307 V CB 0.306 32.093 31.823 -0.061 0.000 0.958 307 V HN 0.542 nan 8.190 nan 0.000 0.481 308 L N 4.727 125.876 121.223 -0.123 0.000 2.332 308 L HA 0.520 4.863 4.340 0.005 0.000 0.269 308 L C -0.182 176.636 176.870 -0.087 0.000 1.016 308 L CA -1.041 53.745 54.840 -0.091 0.000 0.809 308 L CB 1.386 43.401 42.059 -0.074 0.000 1.280 308 L HN 0.418 nan 8.230 nan 0.000 0.447 309 L N 2.749 123.924 121.223 -0.080 0.000 2.404 309 L HA 0.242 4.585 4.340 0.005 0.000 0.277 309 L C -0.523 176.295 176.870 -0.086 0.000 1.184 309 L CA 0.204 54.979 54.840 -0.109 0.000 1.013 309 L CB -1.039 40.954 42.059 -0.110 0.000 1.318 309 L HN 0.645 nan 8.230 nan 0.000 0.435 310 D N 0.086 120.434 120.400 -0.088 0.000 2.714 310 D HA 0.280 4.923 4.640 0.005 0.000 0.278 310 D C 0.353 176.609 176.300 -0.074 0.000 1.102 310 D CA -0.575 53.384 54.000 -0.068 0.000 1.108 310 D CB 0.500 41.265 40.800 -0.058 0.000 1.444 310 D HN 0.115 nan 8.370 nan 0.000 0.568 311 D N -0.422 119.943 120.400 -0.058 0.000 2.092 311 D HA -0.180 4.463 4.640 0.005 0.000 0.193 311 D C 1.490 177.752 176.300 -0.064 0.000 0.994 311 D CA 1.660 55.625 54.000 -0.059 0.000 0.828 311 D CB -0.052 40.722 40.800 -0.042 0.000 0.963 311 D HN 0.606 nan 8.370 nan 0.000 0.450 312 E N 0.253 120.420 120.200 -0.054 0.000 2.152 312 E HA -0.081 4.273 4.350 0.005 0.000 0.192 312 E C 1.872 178.434 176.600 -0.062 0.000 0.983 312 E CA 1.174 57.543 56.400 -0.051 0.000 0.818 312 E CB -0.239 29.441 29.700 -0.034 0.000 0.758 312 E HN 0.071 nan 8.360 nan 0.000 0.467 313 T N 0.348 114.861 114.554 -0.069 0.000 2.788 313 T HA -0.192 4.161 4.350 0.005 0.000 0.268 313 T C 1.662 176.297 174.700 -0.108 0.000 1.044 313 T CA 1.478 63.530 62.100 -0.081 0.000 1.139 313 T CB -0.288 68.528 68.868 -0.087 0.000 0.867 313 T HN 0.162 nan 8.240 nan 0.000 0.454 314 Q N 1.367 121.094 119.800 -0.122 0.000 2.079 314 Q HA 0.079 4.422 4.340 0.005 0.000 0.200 314 Q C 2.326 178.250 176.000 -0.126 0.000 0.974 314 Q CA 1.779 57.494 55.803 -0.148 0.000 0.840 314 Q CB -0.762 27.880 28.738 -0.160 0.000 0.898 314 Q HN 0.488 nan 8.270 nan 0.000 0.430 315 A N 0.235 122.995 122.820 -0.099 0.000 1.908 315 A HA -0.174 4.149 4.320 0.005 0.000 0.218 315 A C 2.160 179.690 177.584 -0.089 0.000 1.181 315 A CA 1.635 53.620 52.037 -0.087 0.000 0.627 315 A CB -0.817 18.143 19.000 -0.068 0.000 0.818 315 A HN 0.482 nan 8.150 nan 0.000 0.445 316 I N -0.339 120.180 120.570 -0.084 0.000 2.179 316 I HA -0.289 3.884 4.170 0.005 0.000 0.242 316 I C 2.989 179.042 176.117 -0.107 0.000 1.088 316 I CA 1.089 62.340 61.300 -0.081 0.000 1.357 316 I CB -0.338 37.622 38.000 -0.067 0.000 1.051 316 I HN 0.365 nan 8.210 nan 0.000 0.409 317 A N 0.002 122.747 122.820 -0.125 0.000 1.902 317 A HA -0.211 4.112 4.320 0.005 0.000 0.217 317 A C 2.484 179.967 177.584 -0.169 0.000 1.181 317 A CA 2.256 54.203 52.037 -0.151 0.000 0.623 317 A CB -0.808 18.094 19.000 -0.163 0.000 0.818 317 A HN 0.385 nan 8.150 nan 0.000 0.443 318 S N -0.191 115.413 115.700 -0.159 0.000 2.370 318 S HA -0.153 4.321 4.470 0.005 0.000 0.226 318 S C 1.926 176.398 174.600 -0.214 0.000 1.033 318 S CA 1.409 59.506 58.200 -0.172 0.000 1.011 318 S CB -0.319 62.794 63.200 -0.145 0.000 0.852 318 S HN 0.595 nan 8.310 nan 0.000 0.457 319 E N 1.077 121.172 120.200 -0.175 0.000 2.077 319 E HA -0.087 4.266 4.350 0.005 0.000 0.193 319 E C 2.057 178.542 176.600 -0.193 0.000 0.989 319 E CA 0.783 57.078 56.400 -0.175 0.000 0.800 319 E CB -0.469 29.218 29.700 -0.022 0.000 0.746 319 E HN 0.528 nan 8.360 nan 0.000 0.452 320 I N 0.524 120.990 120.570 -0.174 0.000 2.127 320 I HA -0.259 3.914 4.170 0.005 0.000 0.241 320 I C 2.484 178.415 176.117 -0.311 0.000 1.075 320 I CA 0.941 62.111 61.300 -0.217 0.000 1.334 320 I CB -0.379 37.477 38.000 -0.240 0.000 1.040 320 I HN -0.065 nan 8.210 nan 0.000 0.405 321 V N 0.648 120.376 119.914 -0.310 0.000 2.307 321 V HA -0.240 3.883 4.120 0.005 0.000 0.245 321 V C 2.549 178.512 176.094 -0.218 0.000 1.045 321 V CA 1.765 63.894 62.300 -0.285 0.000 1.024 321 V CB -0.734 30.972 31.823 -0.195 0.000 0.651 321 V HN 0.341 nan 8.190 nan 0.000 0.449 322 R N -0.522 119.788 120.500 -0.316 0.000 2.105 322 R HA -0.136 4.208 4.340 0.005 0.000 0.239 322 R C 1.932 178.031 176.300 -0.335 0.000 1.135 322 R CA 1.399 57.269 56.100 -0.383 0.000 0.967 322 R CB -0.307 29.628 30.300 -0.608 0.000 0.861 322 R HN 0.632 nan 8.270 nan 0.000 0.442 323 H N -0.393 118.640 119.070 -0.061 0.000 2.524 323 H HA 0.054 4.613 4.556 0.005 0.000 0.280 323 H C -0.065 175.243 175.328 -0.033 0.000 1.018 323 H CA 0.106 56.126 56.048 -0.048 0.000 1.165 323 H CB -0.103 29.625 29.762 -0.057 0.000 1.411 323 H HN 0.137 nan 8.280 nan 0.000 0.569 324 D N 0.634 121.052 120.400 0.029 0.000 2.708 324 D HA -0.195 4.448 4.640 0.005 0.000 0.236 324 D C 0.267 176.606 176.300 0.065 0.000 1.146 324 D CA 0.121 54.194 54.000 0.122 0.000 0.662 324 D CB -1.500 39.402 40.800 0.171 0.000 1.059 324 D HN 0.383 nan 8.370 nan 0.000 0.428 325 L N 0.181 121.318 121.223 -0.143 0.000 2.682 325 L HA 0.147 4.490 4.340 0.005 0.000 0.240 325 L C 1.664 178.416 176.870 -0.197 0.000 1.178 325 L CA -0.398 54.361 54.840 -0.134 0.000 0.970 325 L CB -0.361 41.620 42.059 -0.130 0.000 1.179 325 L HN 0.166 nan 8.230 nan 0.000 0.435 326 F N 0.329 120.243 119.950 -0.060 0.000 2.085 326 F HA -0.337 4.193 4.527 0.005 0.000 0.299 326 F C 2.018 177.754 175.800 -0.107 0.000 1.096 326 F CA 1.600 59.555 58.000 -0.075 0.000 1.227 326 F CB -0.253 38.718 39.000 -0.049 0.000 0.983 326 F HN 0.279 nan 8.300 nan 0.000 0.482 327 D N -1.150 119.302 120.400 0.086 0.000 2.349 327 D HA 0.065 4.708 4.640 0.005 0.000 0.214 327 D C 1.820 178.081 176.300 -0.064 0.000 1.063 327 D CA 0.325 54.331 54.000 0.009 0.000 0.847 327 D CB 0.073 40.903 40.800 0.050 0.000 0.933 327 D HN 0.316 nan 8.370 nan 0.000 0.513 328 R N 0.119 120.560 120.500 -0.099 0.000 2.446 328 R HA 0.186 4.530 4.340 0.005 0.000 0.254 328 R C 0.169 176.367 176.300 -0.170 0.000 0.918 328 R CA -0.026 56.030 56.100 -0.074 0.000 1.069 328 R CB 1.944 32.230 30.300 -0.023 0.000 1.194 328 R HN -0.038 nan 8.270 nan 0.000 0.534 329 V N 1.502 121.223 119.914 -0.322 0.000 2.667 329 V HA 0.378 4.502 4.120 0.005 0.000 0.308 329 V C -1.078 174.657 176.094 -0.598 0.000 1.048 329 V CA -0.646 61.478 62.300 -0.293 0.000 0.928 329 V CB 1.863 33.563 31.823 -0.204 0.000 1.004 329 V HN 0.221 nan 8.190 nan 0.000 0.444 330 H N 6.510 125.561 119.070 -0.031 0.000 2.906 330 H HA 0.450 5.009 4.556 0.006 0.000 0.324 330 H C -0.815 174.507 175.328 -0.010 0.000 0.973 330 H CA -0.318 55.721 56.048 -0.014 0.000 1.321 330 H CB 1.604 31.361 29.762 -0.008 0.000 1.535 330 H HN 0.514 nan 8.280 nan 0.000 0.518 331 I N 2.559 123.163 120.570 0.057 0.000 2.315 331 I HA 0.394 4.568 4.170 0.005 0.000 0.291 331 I C 0.757 176.908 176.117 0.057 0.000 1.006 331 I CA -0.230 61.091 61.300 0.035 0.000 1.265 331 I CB 1.588 39.578 38.000 -0.017 0.000 1.387 331 I HN 0.553 nan 8.210 nan 0.000 0.475 332 G N 6.468 115.319 108.800 0.085 0.000 2.612 332 G HA2 0.677 4.640 3.960 0.005 0.000 0.298 332 G HA3 0.677 4.640 3.960 0.005 0.000 0.298 332 G C -1.003 173.848 174.900 -0.083 0.000 1.336 332 G CA -0.717 44.400 45.100 0.029 0.000 0.953 332 G HN 0.374 nan 8.290 nan 0.000 0.482 333 L N 0.706 121.773 121.223 -0.260 0.000 2.375 333 L HA 0.481 4.824 4.340 0.005 0.000 0.271 333 L C -0.441 175.893 176.870 -0.892 0.000 1.107 333 L CA -0.500 54.048 54.840 -0.486 0.000 0.806 333 L CB 1.600 43.284 42.059 -0.624 0.000 1.146 333 L HN 0.471 nan 8.230 nan 0.000 0.447 334 D N 2.487 122.402 120.400 -0.808 0.000 2.978 334 D HA 0.258 4.901 4.640 0.005 0.000 0.268 334 D C -1.141 174.926 176.300 -0.388 0.000 1.252 334 D CA -0.212 53.371 54.000 -0.696 0.000 0.771 334 D CB 0.238 40.721 40.800 -0.528 0.000 1.361 334 D HN 0.209 nan 8.370 nan 0.000 0.558 335 F N -0.415 119.336 119.950 -0.331 0.000 2.664 335 F HA 0.863 5.394 4.527 0.006 0.000 0.329 335 F C -1.620 174.353 175.800 0.288 0.000 1.090 335 F CA -1.640 56.354 58.000 -0.010 0.000 0.978 335 F CB 1.283 40.250 39.000 -0.055 0.000 1.378 335 F HN -0.114 nan 8.300 nan 0.000 0.495 336 F N 1.658 121.818 119.950 0.350 0.000 2.689 336 F HA 0.470 5.000 4.527 0.006 0.000 0.332 336 F C -2.079 173.785 175.800 0.106 0.000 1.209 336 F CA -1.117 57.016 58.000 0.222 0.000 1.028 336 F CB 1.251 40.348 39.000 0.161 0.000 1.291 336 F HN 0.642 nan 8.300 nan 0.000 0.500 337 D N 4.661 124.722 120.400 -0.565 0.000 2.469 337 D HA 0.559 5.202 4.640 0.005 0.000 0.251 337 D C -0.023 175.838 176.300 -0.731 0.000 1.173 337 D CA -0.026 53.568 54.000 -0.676 0.000 0.882 337 D CB 1.922 42.474 40.800 -0.414 0.000 1.129 337 D HN 0.646 nan 8.370 nan 0.000 0.549 338 A N 2.522 124.845 122.820 -0.830 0.000 2.275 338 A HA 0.086 4.409 4.320 0.005 0.000 0.212 338 A C 1.539 179.032 177.584 -0.153 0.000 1.201 338 A CA 0.508 52.297 52.037 -0.414 0.000 0.843 338 A CB -0.137 18.717 19.000 -0.244 0.000 0.873 338 A HN 0.459 nan 8.150 nan 0.000 0.492 339 S N -0.184 115.402 115.700 -0.190 0.000 2.575 339 S HA 0.377 4.851 4.470 0.005 0.000 0.215 339 S C 0.559 175.082 174.600 -0.129 0.000 0.966 339 S CA 0.217 58.377 58.200 -0.067 0.000 0.911 339 S CB -0.861 62.293 63.200 -0.077 0.000 0.780 339 S HN 0.684 nan 8.310 nan 0.000 0.514 340 I N -2.662 117.695 120.570 -0.354 0.000 3.343 340 I HA 0.510 4.683 4.170 0.005 0.000 0.315 340 I C -0.587 174.962 176.117 -0.946 0.000 1.153 340 I CA -1.346 59.521 61.300 -0.722 0.000 0.952 340 I CB 1.015 38.784 38.000 -0.385 0.000 1.287 340 I HN -0.169 nan 8.210 nan 0.000 0.472 341 N N 1.669 119.761 118.700 -1.015 0.000 2.411 341 N HA 0.044 4.787 4.740 0.005 0.000 0.261 341 N C 0.621 176.007 175.510 -0.207 0.000 1.248 341 N CA 0.365 53.128 53.050 -0.479 0.000 0.885 341 N CB 0.989 39.394 38.487 -0.136 0.000 1.062 341 N HN 0.639 nan 8.380 nan 0.000 0.471 342 R N 3.196 123.621 120.500 -0.124 0.000 2.092 342 R HA -0.072 4.272 4.340 0.005 0.000 0.231 342 R C 1.663 177.822 176.300 -0.235 0.000 1.119 342 R CA 0.966 56.928 56.100 -0.230 0.000 0.970 342 R CB -0.020 30.113 30.300 -0.277 0.000 0.864 342 R HN 0.544 nan 8.270 nan 0.000 0.440 343 I N 0.898 121.476 120.570 0.015 0.000 2.252 343 I HA -0.128 4.045 4.170 0.005 0.000 0.245 343 I C 2.436 178.659 176.117 0.176 0.000 1.102 343 I CA 0.987 62.411 61.300 0.207 0.000 1.385 343 I CB -1.396 36.724 38.000 0.200 0.000 1.064 343 I HN 0.118 nan 8.210 nan 0.000 0.414 344 A N 0.770 123.680 122.820 0.149 0.000 1.902 344 A HA -0.141 4.182 4.320 0.005 0.000 0.217 344 A C 2.567 180.221 177.584 0.117 0.000 1.181 344 A CA 2.057 54.227 52.037 0.222 0.000 0.623 344 A CB -0.906 18.257 19.000 0.272 0.000 0.818 344 A HN 0.396 nan 8.150 nan 0.000 0.443 345 A N -1.296 121.541 122.820 0.029 0.000 1.883 345 A HA -0.179 4.145 4.320 0.005 0.000 0.217 345 A C 2.046 179.754 177.584 0.205 0.000 1.186 345 A CA 1.482 53.533 52.037 0.023 0.000 0.624 345 A CB -0.822 18.145 19.000 -0.055 0.000 0.822 345 A HN 0.742 nan 8.150 nan 0.000 0.444 346 W N 0.009 121.385 121.300 0.128 0.000 2.363 346 W HA -0.091 4.572 4.660 0.005 0.000 0.296 346 W C 2.342 178.862 176.519 0.001 0.000 1.212 346 W CA 1.271 58.686 57.345 0.116 0.000 1.260 346 W CB -1.054 28.402 29.460 -0.007 0.000 1.131 346 W HN 0.203 nan 8.180 nan 0.000 0.530 347 V N 0.510 120.491 119.914 0.112 0.000 2.307 347 V HA -0.298 3.825 4.120 0.005 0.000 0.245 347 V C 2.156 178.101 176.094 -0.248 0.000 1.045 347 V CA 1.653 63.816 62.300 -0.229 0.000 1.024 347 V CB -0.937 30.481 31.823 -0.674 0.000 0.651 347 V HN -0.002 nan 8.190 nan 0.000 0.449 348 I N 0.759 121.240 120.570 -0.149 0.000 2.127 348 I HA -0.209 3.964 4.170 0.005 0.000 0.241 348 I C 2.620 178.732 176.117 -0.009 0.000 1.075 348 I CA 1.934 63.225 61.300 -0.016 0.000 1.334 348 I CB -0.982 37.064 38.000 0.077 0.000 1.040 348 I HN 0.406 nan 8.210 nan 0.000 0.405 349 G N -0.032 108.791 108.800 0.038 0.000 2.421 349 G HA2 -0.224 3.739 3.960 0.005 0.000 0.216 349 G HA3 -0.224 3.739 3.960 0.005 0.000 0.216 349 G C 1.656 176.626 174.900 0.117 0.000 1.171 349 G CA 1.488 46.642 45.100 0.090 0.000 0.775 349 G HN 0.323 nan 8.290 nan 0.000 0.543 350 T N 0.522 115.155 114.554 0.131 0.000 2.812 350 T HA -0.030 4.323 4.350 0.005 0.000 0.264 350 T C 2.475 177.207 174.700 0.052 0.000 1.042 350 T CA 1.008 63.156 62.100 0.080 0.000 1.140 350 T CB -0.124 68.776 68.868 0.055 0.000 0.870 350 T HN 0.221 nan 8.240 nan 0.000 0.445 351 R N 1.105 121.628 120.500 0.038 0.000 2.091 351 R HA 0.003 4.346 4.340 0.005 0.000 0.238 351 R C 1.101 177.334 176.300 -0.112 0.000 1.136 351 R CA 0.738 56.890 56.100 0.086 0.000 0.959 351 R CB -0.302 30.071 30.300 0.122 0.000 0.856 351 R HN 0.318 nan 8.270 nan 0.000 0.437 355 K N 1.669 121.784 120.400 -0.476 0.000 2.057 355 K HA -0.023 4.300 4.320 0.005 0.000 0.207 355 K C 2.080 178.404 176.600 -0.460 0.000 1.049 355 K CA 1.655 57.566 56.287 -0.628 0.000 0.931 355 K CB -0.089 31.942 32.500 -0.782 0.000 0.714 355 K HN 0.234 nan 8.250 nan 0.000 0.440 356 A N 1.340 123.942 122.820 -0.364 0.000 1.902 356 A HA -0.141 4.182 4.320 0.005 0.000 0.217 356 A C 2.120 179.549 177.584 -0.259 0.000 1.181 356 A CA 1.259 53.106 52.037 -0.317 0.000 0.623 356 A CB -0.661 18.202 19.000 -0.229 0.000 0.818 356 A HN 0.158 nan 8.150 nan 0.000 0.443 357 L N -1.113 119.990 121.223 -0.201 0.000 2.042 357 L HA -0.197 4.146 4.340 0.005 0.000 0.210 357 L C 2.568 179.347 176.870 -0.151 0.000 1.076 357 L CA 1.284 56.029 54.840 -0.159 0.000 0.749 357 L CB -0.557 41.432 42.059 -0.115 0.000 0.893 357 L HN 0.464 nan 8.230 nan 0.000 0.432 358 L N 0.014 121.146 121.223 -0.151 0.000 2.046 358 L HA -0.187 4.157 4.340 0.005 0.000 0.208 358 L C 2.683 179.461 176.870 -0.154 0.000 1.077 358 L CA 1.710 56.487 54.840 -0.106 0.000 0.747 358 L CB -0.511 41.558 42.059 0.017 0.000 0.896 358 L HN 0.077 nan 8.230 nan 0.000 0.432 359 R N -0.598 119.736 120.500 -0.276 0.000 2.096 359 R HA -0.083 4.260 4.340 0.005 0.000 0.235 359 R C 2.276 178.451 176.300 -0.208 0.000 1.127 359 R CA 1.276 57.180 56.100 -0.326 0.000 0.968 359 R CB -0.661 29.292 30.300 -0.579 0.000 0.861 359 R HN 0.520 nan 8.270 nan 0.000 0.440 360 A N 1.106 123.809 122.820 -0.196 0.000 1.902 360 A HA -0.112 4.211 4.320 0.005 0.000 0.217 360 A C 2.129 179.648 177.584 -0.109 0.000 1.181 360 A CA 1.116 53.063 52.037 -0.149 0.000 0.623 360 A CB -0.515 18.389 19.000 -0.161 0.000 0.818 360 A HN 0.186 nan 8.150 nan 0.000 0.443 361 L N -0.704 120.460 121.223 -0.099 0.000 2.191 361 L HA -0.110 4.233 4.340 0.005 0.000 0.212 361 L C 1.920 178.741 176.870 -0.082 0.000 1.103 361 L CA 0.701 55.507 54.840 -0.058 0.000 0.769 361 L CB -0.326 41.715 42.059 -0.031 0.000 0.908 361 L HN 0.347 nan 8.230 nan 0.000 0.438 362 L N -0.635 120.511 121.223 -0.129 0.000 2.591 362 L HA 0.039 4.382 4.340 0.005 0.000 0.228 362 L C 1.053 177.905 176.870 -0.030 0.000 1.133 362 L CA -0.102 54.624 54.840 -0.190 0.000 0.880 362 L CB -0.158 41.682 42.059 -0.366 0.000 1.033 362 L HN 0.217 nan 8.230 nan 0.000 0.450 363 E N 2.694 122.882 120.200 -0.019 0.000 2.313 363 E HA 0.116 4.470 4.350 0.005 0.000 0.276 363 E C -2.053 174.563 176.600 0.026 0.000 1.031 363 E CA -2.006 54.405 56.400 0.017 0.000 0.857 363 E CB 1.087 30.772 29.700 -0.026 0.000 1.040 363 E HN -0.092 nan 8.360 nan 0.000 0.408 364 P HA 0.068 nan 4.420 nan 0.000 0.225 364 P C 0.159 177.471 177.300 0.021 0.000 1.813 364 P CA -0.117 63.008 63.100 0.041 0.000 1.013 364 P CB 0.323 32.056 31.700 0.054 0.000 1.961 365 T N 0.878 115.436 114.554 0.006 0.000 2.665 365 T HA -0.221 4.132 4.350 0.005 0.000 0.268 365 T C 1.938 176.643 174.700 0.007 0.000 1.035 365 T CA 2.084 64.181 62.100 -0.005 0.000 1.151 365 T CB -0.478 68.376 68.868 -0.024 0.000 0.862 365 T HN 0.283 nan 8.240 nan 0.000 0.438 366 A N 1.424 124.252 122.820 0.013 0.000 1.917 366 A HA -0.222 4.102 4.320 0.005 0.000 0.219 366 A C 2.245 179.841 177.584 0.020 0.000 1.182 366 A CA 2.201 54.248 52.037 0.017 0.000 0.633 366 A CB -0.736 18.275 19.000 0.017 0.000 0.819 366 A HN 0.698 nan 8.150 nan 0.000 0.448 367 E N -0.134 120.079 120.200 0.021 0.000 2.077 367 E HA -0.161 4.192 4.350 0.005 0.000 0.193 367 E C 1.921 178.535 176.600 0.025 0.000 0.989 367 E CA 1.165 57.578 56.400 0.022 0.000 0.800 367 E CB -0.263 29.451 29.700 0.023 0.000 0.746 367 E HN 0.621 nan 8.360 nan 0.000 0.452 368 L N 0.354 121.592 121.223 0.024 0.000 2.083 368 L HA -0.120 4.223 4.340 0.005 0.000 0.209 368 L C 2.975 179.866 176.870 0.035 0.000 1.083 368 L CA 1.042 55.899 54.840 0.028 0.000 0.752 368 L CB -0.402 41.668 42.059 0.018 0.000 0.899 368 L HN 0.118 nan 8.230 nan 0.000 0.433 369 R N 0.380 120.898 120.500 0.030 0.000 2.096 369 R HA -0.200 4.143 4.340 0.005 0.000 0.235 369 R C 2.374 178.699 176.300 0.043 0.000 1.127 369 R CA 1.541 57.664 56.100 0.037 0.000 0.968 369 R CB -0.093 30.226 30.300 0.032 0.000 0.861 369 R HN 0.286 nan 8.270 nan 0.000 0.440 370 K N 0.715 121.135 120.400 0.034 0.000 2.062 370 K HA -0.100 4.223 4.320 0.005 0.000 0.205 370 K C 2.078 178.698 176.600 0.033 0.000 1.051 370 K CA 0.956 57.261 56.287 0.029 0.000 0.941 370 K CB -0.034 32.479 32.500 0.021 0.000 0.719 370 K HN 0.117 nan 8.250 nan 0.000 0.440 371 L N 1.060 122.306 121.223 0.039 0.000 2.046 371 L HA -0.173 4.170 4.340 0.005 0.000 0.208 371 L C 2.679 179.595 176.870 0.076 0.000 1.077 371 L CA 1.642 56.508 54.840 0.044 0.000 0.747 371 L CB -0.446 41.643 42.059 0.050 0.000 0.896 371 L HN 0.393 nan 8.230 nan 0.000 0.432 372 E N 0.414 120.681 120.200 0.112 0.000 2.077 372 E HA -0.247 4.107 4.350 0.005 0.000 0.193 372 E C 2.210 178.916 176.600 0.178 0.000 0.989 372 E CA 1.165 57.685 56.400 0.199 0.000 0.800 372 E CB -0.022 29.761 29.700 0.138 0.000 0.746 372 E HN 0.451 nan 8.360 nan 0.000 0.452 373 A N 0.939 123.815 122.820 0.093 0.000 2.019 373 A HA -0.070 4.254 4.320 0.005 0.000 0.219 373 A C -0.415 177.187 177.584 0.030 0.000 1.164 373 A CA 0.874 52.948 52.037 0.062 0.000 0.644 373 A CB -0.973 18.052 19.000 0.041 0.000 0.805 373 A HN 0.288 nan 8.150 nan 0.000 0.449 374 P HA 0.205 nan 4.420 nan 0.000 0.255 374 P C 0.823 178.047 177.300 -0.127 0.000 1.248 374 P CA 1.069 64.143 63.100 -0.044 0.000 0.807 374 P CB 0.353 32.033 31.700 -0.033 0.000 1.150 375 G N 0.667 109.351 108.800 -0.194 0.000 2.148 375 G HA2 -0.257 3.706 3.960 0.005 0.000 0.254 375 G HA3 -0.257 3.706 3.960 0.005 0.000 0.254 375 G C 0.299 174.759 174.900 -0.733 0.000 0.981 375 G CA 0.034 44.751 45.100 -0.640 0.000 0.670 375 G HN 0.320 nan 8.290 nan 0.000 0.528 376 D N 0.176 120.412 120.400 -0.274 0.000 2.688 376 D HA 0.284 4.928 4.640 0.005 0.000 0.228 376 D C 1.416 177.747 176.300 0.052 0.000 1.116 376 D CA -0.694 53.232 54.000 -0.122 0.000 1.023 376 D CB -0.354 40.421 40.800 -0.042 0.000 1.100 376 D HN 0.341 nan 8.370 nan 0.000 0.487 377 Y N 0.139 120.439 120.300 0.001 0.000 2.333 377 Y HA -0.128 4.425 4.550 0.005 0.000 0.290 377 Y C 2.443 178.343 175.900 -0.000 0.000 1.144 377 Y CA 0.655 58.756 58.100 0.000 0.000 1.228 377 Y CB -1.015 37.445 38.460 0.000 0.000 0.985 377 Y HN 0.200 nan 8.280 nan 0.000 0.542 378 T N 0.199 114.833 114.554 0.134 0.000 2.643 378 T HA -0.179 4.174 4.350 0.005 0.000 0.264 378 T C 2.314 177.051 174.700 0.062 0.000 1.045 378 T CA 1.693 63.839 62.100 0.077 0.000 1.155 378 T CB -0.678 68.212 68.868 0.038 0.000 0.863 378 T HN 0.393 nan 8.240 nan 0.000 0.420 379 A N 1.613 124.463 122.820 0.050 0.000 1.940 379 A HA -0.149 4.174 4.320 0.005 0.000 0.219 379 A C 2.292 179.906 177.584 0.049 0.000 1.176 379 A CA 1.940 54.000 52.037 0.039 0.000 0.631 379 A CB -0.646 18.369 19.000 0.025 0.000 0.814 379 A HN 0.440 nan 8.150 nan 0.000 0.446 380 R N -0.814 119.733 120.500 0.078 0.000 2.070 380 R HA -0.150 4.193 4.340 0.005 0.000 0.233 380 R C 2.091 178.417 176.300 0.044 0.000 1.137 380 R CA 1.877 58.020 56.100 0.072 0.000 0.945 380 R CB -0.456 29.912 30.300 0.114 0.000 0.845 380 R HN 0.440 nan 8.270 nan 0.000 0.430 381 L N 0.784 122.036 121.223 0.048 0.000 2.056 381 L HA -0.039 4.305 4.340 0.005 0.000 0.207 381 L C 2.337 179.219 176.870 0.021 0.000 1.078 381 L CA 2.133 56.988 54.840 0.025 0.000 0.749 381 L CB -0.683 41.391 42.059 0.026 0.000 0.901 381 L HN 0.283 nan 8.230 nan 0.000 0.433 382 A N -0.277 122.559 122.820 0.026 0.000 1.865 382 A HA -0.200 4.123 4.320 0.005 0.000 0.217 382 A C 2.236 179.830 177.584 0.017 0.000 1.191 382 A CA 2.217 54.266 52.037 0.019 0.000 0.623 382 A CB -1.020 17.991 19.000 0.019 0.000 0.826 382 A HN 0.511 nan 8.150 nan 0.000 0.444 383 L N -0.835 120.399 121.223 0.020 0.000 2.093 383 L HA -0.142 4.202 4.340 0.005 0.000 0.208 383 L C 2.585 179.466 176.870 0.019 0.000 1.085 383 L CA 0.835 55.686 54.840 0.019 0.000 0.755 383 L CB -0.652 41.420 42.059 0.022 0.000 0.904 383 L HN 0.356 nan 8.230 nan 0.000 0.435 384 L N -0.387 120.845 121.223 0.014 0.000 2.042 384 L HA -0.197 4.147 4.340 0.005 0.000 0.210 384 L C 2.801 179.675 176.870 0.007 0.000 1.076 384 L CA 1.158 56.002 54.840 0.006 0.000 0.749 384 L CB -0.417 41.639 42.059 -0.004 0.000 0.893 384 L HN 0.290 nan 8.230 nan 0.000 0.432 385 E N -0.262 119.944 120.200 0.009 0.000 2.107 385 E HA -0.162 4.191 4.350 0.005 0.000 0.191 385 E C 2.086 178.699 176.600 0.021 0.000 0.982 385 E CA 0.713 57.120 56.400 0.012 0.000 0.809 385 E CB -0.040 29.666 29.700 0.010 0.000 0.756 385 E HN 0.418 nan 8.360 nan 0.000 0.459 386 E N 0.736 120.947 120.200 0.019 0.000 2.204 386 E HA -0.132 4.221 4.350 0.005 0.000 0.194 386 E C 1.933 178.553 176.600 0.033 0.000 0.989 386 E CA 0.470 56.882 56.400 0.019 0.000 0.824 386 E CB 0.004 29.708 29.700 0.007 0.000 0.756 386 E HN 0.260 nan 8.360 nan 0.000 0.477 387 Q N 0.641 120.468 119.800 0.045 0.000 2.170 387 Q HA -0.120 4.224 4.340 0.005 0.000 0.203 387 Q C 1.878 177.950 176.000 0.120 0.000 0.976 387 Q CA 0.963 56.817 55.803 0.085 0.000 0.858 387 Q CB -0.182 28.599 28.738 0.072 0.000 0.907 387 Q HN 0.329 nan 8.270 nan 0.000 0.433 388 K N 0.469 120.921 120.400 0.086 0.000 2.209 388 K HA -0.070 4.254 4.320 0.005 0.000 0.204 388 K C 1.831 178.542 176.600 0.184 0.000 1.048 388 K CA 1.380 57.738 56.287 0.118 0.000 0.940 388 K CB 0.001 32.542 32.500 0.068 0.000 0.729 388 K HN 0.146 nan 8.250 nan 0.000 0.451 389 S N 0.039 115.812 115.700 0.121 0.000 2.572 389 S HA 0.198 4.671 4.470 0.005 0.000 0.228 389 S C 0.460 175.097 174.600 0.062 0.000 0.963 389 S CA -0.590 57.665 58.200 0.093 0.000 0.939 389 S CB -0.089 63.140 63.200 0.048 0.000 0.804 389 S HN 0.031 nan 8.310 nan 0.000 0.480 390 L N 2.547 123.827 121.223 0.094 0.000 2.418 390 L HA 0.388 4.731 4.340 0.005 0.000 0.265 390 L C -1.946 174.996 176.870 0.120 0.000 1.143 390 L CA -2.287 52.529 54.840 -0.039 0.000 0.809 390 L CB 0.643 42.578 42.059 -0.206 0.000 1.124 390 L HN 0.021 nan 8.230 nan 0.000 0.456 391 P HA -0.041 nan 4.420 nan 0.000 0.225 391 P C 0.674 178.185 177.300 0.352 0.000 1.768 391 P CA -0.157 62.993 63.100 0.084 0.000 0.943 391 P CB -0.409 31.300 31.700 0.015 0.000 1.936 392 W N 0.932 122.480 121.300 0.413 0.000 2.425 392 W HA -0.125 4.538 4.660 0.006 0.000 0.277 392 W C 0.750 177.440 176.519 0.285 0.000 1.231 392 W CA 0.300 57.857 57.345 0.353 0.000 1.248 392 W CB -1.461 28.132 29.460 0.223 0.000 1.117 392 W HN 0.084 nan 8.180 nan 0.000 0.568 393 Q N 1.780 121.209 119.800 -0.619 0.000 2.112 393 Q HA -0.147 4.196 4.340 0.005 0.000 0.206 393 Q C 2.803 178.813 176.000 0.017 0.000 0.987 393 Q CA 3.267 58.710 55.803 -0.601 0.000 0.858 393 Q CB -0.933 27.429 28.738 -0.626 0.000 0.905 393 Q HN 0.359 nan 8.270 nan 0.000 0.420 394 A N -0.183 122.689 122.820 0.086 0.000 1.933 394 A HA -0.149 4.174 4.320 0.005 0.000 0.218 394 A C 2.279 180.099 177.584 0.393 0.000 1.175 394 A CA 1.514 53.683 52.037 0.221 0.000 0.628 394 A CB -0.658 18.469 19.000 0.211 0.000 0.814 394 A HN 0.237 nan 8.150 nan 0.000 0.444 395 V N -1.145 119.027 119.914 0.431 0.000 2.358 395 V HA -0.253 3.871 4.120 0.005 0.000 0.246 395 V C 2.245 178.632 176.094 0.488 0.000 1.047 395 V CA 1.649 64.270 62.300 0.535 0.000 1.035 395 V CB -1.058 30.964 31.823 0.332 0.000 0.658 395 V HN 0.873 nan 8.190 nan 0.000 0.452 396 W N 1.632 123.114 121.300 0.302 0.000 2.355 396 W HA -0.103 4.560 4.660 0.005 0.000 0.309 396 W C 1.246 177.918 176.519 0.255 0.000 1.206 396 W CA 1.210 58.733 57.345 0.297 0.000 1.284 396 W CB -0.046 29.623 29.460 0.349 0.000 1.145 396 W HN 0.317 nan 8.180 nan 0.000 0.502 400 C N 1.542 120.613 119.300 -0.382 0.000 2.432 400 C HA -0.148 4.315 4.460 0.005 0.000 0.277 400 C C 2.584 177.411 174.990 -0.272 0.000 1.249 400 C CA 1.959 60.729 59.018 -0.414 0.000 1.725 400 C CB -0.836 26.624 27.740 -0.465 0.000 2.028 400 C HN 0.649 nan 8.230 nan 0.000 0.477 401 Q N 1.038 120.690 119.800 -0.247 0.000 2.061 401 Q HA -0.181 4.162 4.340 0.005 0.000 0.204 401 Q C 2.347 178.205 176.000 -0.237 0.000 0.984 401 Q CA 1.678 57.358 55.803 -0.205 0.000 0.846 401 Q CB -0.326 28.297 28.738 -0.191 0.000 0.902 401 Q HN 0.640 nan 8.270 nan 0.000 0.421 402 R N -0.779 119.528 120.500 -0.322 0.000 2.120 402 R HA -0.100 4.243 4.340 0.005 0.000 0.234 402 R C 1.700 177.740 176.300 -0.433 0.000 1.123 402 R CA 1.053 56.919 56.100 -0.389 0.000 0.975 402 R CB -0.205 29.806 30.300 -0.481 0.000 0.866 402 R HN 0.366 nan 8.270 nan 0.000 0.446 403 H N 0.147 119.001 119.070 -0.360 0.000 2.524 403 H HA 0.021 4.580 4.556 0.006 0.000 0.280 403 H C -0.180 175.010 175.328 -0.231 0.000 1.018 403 H CA 0.106 55.956 56.048 -0.331 0.000 1.165 403 H CB 0.029 29.511 29.762 -0.467 0.000 1.411 403 H HN 0.111 nan 8.280 nan 0.000 0.569 404 D N 1.283 121.622 120.400 -0.103 0.000 2.705 404 D HA -0.148 4.495 4.640 0.005 0.000 0.240 404 D C -0.718 175.544 176.300 -0.062 0.000 1.137 404 D CA 0.836 54.789 54.000 -0.078 0.000 0.677 404 D CB -0.992 39.771 40.800 -0.062 0.000 1.049 404 D HN 0.291 nan 8.370 nan 0.000 0.427 405 T N 0.535 115.044 114.554 -0.076 0.000 2.903 405 T HA 0.599 4.953 4.350 0.005 0.000 0.299 405 T C -2.599 172.081 174.700 -0.033 0.000 1.093 405 T CA -1.227 60.839 62.100 -0.057 0.000 1.002 405 T CB 2.423 71.227 68.868 -0.108 0.000 1.127 405 T HN -0.171 nan 8.240 nan 0.000 0.488 406 P HA 0.301 nan 4.420 nan 0.000 0.271 406 P C 0.111 177.462 177.300 0.086 0.000 1.216 406 P CA -0.212 62.944 63.100 0.093 0.000 0.776 406 P CB 0.500 32.329 31.700 0.215 0.000 0.881 407 A N 2.908 125.763 122.820 0.058 0.000 2.016 407 A HA 0.272 4.595 4.320 0.005 0.000 0.217 407 A C 1.241 178.946 177.584 0.203 0.000 1.162 407 A CA 1.826 53.888 52.037 0.041 0.000 0.662 407 A CB -0.755 18.250 19.000 0.009 0.000 0.812 407 A HN 0.614 nan 8.150 nan 0.000 0.450 408 G N -1.783 107.150 108.800 0.222 0.000 3.247 408 G HA2 0.366 4.329 3.960 0.005 0.000 0.199 408 G HA3 0.366 4.329 3.960 0.005 0.000 0.199 408 G C 1.048 176.095 174.900 0.245 0.000 1.172 408 G CA 0.755 46.008 45.100 0.254 0.000 0.844 408 G HN 0.550 nan 8.290 nan 0.000 0.619 409 S N -0.168 115.563 115.700 0.052 0.000 2.440 409 S HA -0.144 4.329 4.470 0.005 0.000 0.238 409 S C 1.745 176.164 174.600 -0.302 0.000 1.010 409 S CA 2.208 60.285 58.200 -0.205 0.000 0.972 409 S CB -0.411 62.700 63.200 -0.148 0.000 0.774 409 S HN 0.536 nan 8.310 nan 0.000 0.501 410 E N 2.175 122.328 120.200 -0.078 0.000 2.219 410 E HA -0.158 4.196 4.350 0.005 0.000 0.198 410 E C 1.816 178.431 176.600 0.026 0.000 0.998 410 E CA 1.381 57.764 56.400 -0.027 0.000 0.818 410 E CB -1.069 28.655 29.700 0.040 0.000 0.741 410 E HN 0.980 nan 8.360 nan 0.000 0.477 411 W N 0.916 122.251 121.300 0.058 0.000 2.350 411 W HA -0.140 4.523 4.660 0.006 0.000 0.289 411 W C 1.497 178.053 176.519 0.061 0.000 1.215 411 W CA 0.381 57.761 57.345 0.059 0.000 1.236 411 W CB -0.879 28.625 29.460 0.075 0.000 1.130 411 W HN 0.152 nan 8.180 nan 0.000 0.541 412 L N 2.114 123.043 121.223 -0.490 0.000 2.079 412 L HA -0.203 4.140 4.340 0.005 0.000 0.210 412 L C 2.529 179.342 176.870 -0.096 0.000 1.081 412 L CA 2.143 56.671 54.840 -0.520 0.000 0.752 412 L CB -0.780 40.812 42.059 -0.779 0.000 0.896 412 L HN -0.217 nan 8.230 nan 0.000 0.433 413 E N -0.692 119.475 120.200 -0.056 0.000 2.106 413 E HA -0.164 4.189 4.350 0.005 0.000 0.192 413 E C 2.411 179.063 176.600 0.087 0.000 0.984 413 E CA 1.216 57.625 56.400 0.016 0.000 0.806 413 E CB -0.496 29.213 29.700 0.014 0.000 0.750 413 E HN 0.492 nan 8.360 nan 0.000 0.458 414 S N -0.032 115.747 115.700 0.132 0.000 2.370 414 S HA -0.117 4.357 4.470 0.005 0.000 0.226 414 S C 2.067 176.791 174.600 0.205 0.000 1.033 414 S CA 0.986 59.287 58.200 0.168 0.000 1.011 414 S CB -0.066 63.256 63.200 0.203 0.000 0.852 414 S HN 0.056 nan 8.310 nan 0.000 0.457 415 V N 1.518 121.575 119.914 0.239 0.000 2.295 415 V HA -0.156 3.968 4.120 0.005 0.000 0.246 415 V C 2.454 178.698 176.094 0.249 0.000 1.049 415 V CA 1.810 64.271 62.300 0.269 0.000 1.024 415 V CB -0.582 31.450 31.823 0.347 0.000 0.648 415 V HN 0.392 nan 8.190 nan 0.000 0.447 416 R N 0.097 120.699 120.500 0.170 0.000 2.081 416 R HA -0.119 4.224 4.340 0.005 0.000 0.235 416 R C 2.431 178.817 176.300 0.144 0.000 1.131 416 R CA 1.485 57.667 56.100 0.137 0.000 0.960 416 R CB -0.633 29.714 30.300 0.077 0.000 0.856 416 R HN 0.539 nan 8.270 nan 0.000 0.436 417 A N 0.267 123.175 122.820 0.148 0.000 1.902 417 A HA -0.226 4.098 4.320 0.005 0.000 0.217 417 A C 1.994 179.682 177.584 0.174 0.000 1.181 417 A CA 1.273 53.392 52.037 0.136 0.000 0.623 417 A CB -0.722 18.355 19.000 0.130 0.000 0.818 417 A HN 0.472 nan 8.150 nan 0.000 0.443 418 Y N 0.274 120.631 120.300 0.094 0.000 2.293 418 Y HA -0.111 4.443 4.550 0.005 0.000 0.291 418 Y C 2.272 178.232 175.900 0.100 0.000 1.137 418 Y CA 1.907 60.066 58.100 0.099 0.000 1.202 418 Y CB -0.124 38.409 38.460 0.123 0.000 0.990 418 Y HN 0.495 nan 8.280 nan 0.000 0.537 419 E N 0.024 120.355 120.200 0.218 0.000 2.028 419 E HA -0.212 4.141 4.350 0.005 0.000 0.191 419 E C 2.169 178.786 176.600 0.028 0.000 0.988 419 E CA 1.176 57.657 56.400 0.135 0.000 0.799 419 E CB -0.015 29.800 29.700 0.193 0.000 0.755 419 E HN 0.398 nan 8.360 nan 0.000 0.447 420 K N 0.380 120.808 120.400 0.047 0.000 2.034 420 K HA -0.245 4.079 4.320 0.005 0.000 0.214 420 K C 2.177 178.765 176.600 -0.020 0.000 1.051 420 K CA 1.761 58.059 56.287 0.018 0.000 0.931 420 K CB -0.124 32.395 32.500 0.032 0.000 0.715 420 K HN -0.037 nan 8.250 nan 0.000 0.446 421 E N -0.200 119.978 120.200 -0.037 0.000 2.208 421 E HA -0.012 4.342 4.350 0.005 0.000 0.193 421 E C 1.449 177.961 176.600 -0.148 0.000 0.988 421 E CA 0.856 57.214 56.400 -0.071 0.000 0.828 421 E CB 0.377 30.048 29.700 -0.049 0.000 0.763 421 E HN 0.262 nan 8.360 nan 0.000 0.478 422 I N -1.749 118.670 120.570 -0.253 0.000 3.859 422 I HA -0.040 4.133 4.170 0.005 0.000 0.266 422 I C 1.663 177.660 176.117 -0.200 0.000 1.132 422 I CA 0.057 61.175 61.300 -0.305 0.000 1.361 422 I CB -0.237 37.348 38.000 -0.692 0.000 1.690 422 I HN -0.001 nan 8.210 nan 0.000 0.424 423 L N 1.620 122.720 121.223 -0.205 0.000 2.079 423 L HA -0.209 4.135 4.340 0.005 0.000 0.210 423 L C 2.790 179.649 176.870 -0.019 0.000 1.081 423 L CA 2.029 56.846 54.840 -0.038 0.000 0.752 423 L CB -0.686 41.422 42.059 0.082 0.000 0.896 423 L HN 0.401 nan 8.230 nan 0.000 0.433 424 S N 0.616 116.297 115.700 -0.033 0.000 2.383 424 S HA -0.201 4.273 4.470 0.005 0.000 0.229 424 S C 1.822 176.404 174.600 -0.029 0.000 1.030 424 S CA 0.814 58.997 58.200 -0.027 0.000 1.002 424 S CB -0.390 62.797 63.200 -0.022 0.000 0.829 424 S HN 0.460 nan 8.310 nan 0.000 0.467 425 R N 1.246 121.725 120.500 -0.035 0.000 2.328 425 R HA 0.302 4.645 4.340 0.005 0.000 0.206 425 R C 0.667 176.956 176.300 -0.018 0.000 0.990 425 R CA 0.098 56.181 56.100 -0.028 0.000 1.085 425 R CB -0.207 30.072 30.300 -0.034 0.000 0.998 425 R HN 0.460 nan 8.270 nan 0.000 0.484 426 R N 0.000 120.493 120.500 -0.012 0.000 2.786 426 R HA 0.000 4.343 4.340 0.005 0.000 0.208 426 R CA 0.000 56.103 56.100 0.005 0.000 0.921 426 R CB 0.000 30.314 30.300 0.024 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535