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 3pxp_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXERAAFGKL VQALRREHRD EKGRVWTQEV LAERTQLPKR TIERIENGSL DATA SEQUENCE AHLDADILLR LADALELTIG ERREFFFAAT GIIEQKSATY KRSPEESLQY DATA SEQUENCE LIDXIRNXNV PAFVTDQYVN IIAANXITIR FFNIPXELIE TAPLLPHGYN DATA SEQUENCE LXRVVFGTEY DFRRVVGTXW DEVARHNXQL FRAISLRVRA DGYFVELLDN DATA SEQUENCE LXQYREFKRF WERAHLETED TSAENFWYQY THPVYGLLSY VSSRSQIPTS DATA SEQUENCE XGLLSXHTYI PLSPATTDLF AKLSTVANQD VIRLAPWPR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.765 174.900 -0.226 0.000 0.946 0 G CA 0.000 44.771 45.100 -0.548 0.000 0.502 3 R N 0.526 121.047 120.500 0.035 0.000 2.103 3 R HA -0.107 4.234 4.340 0.002 0.000 0.242 3 R C 1.842 178.210 176.300 0.113 0.000 1.142 3 R CA 1.927 58.071 56.100 0.073 0.000 0.960 3 R CB -0.789 29.536 30.300 0.042 0.000 0.858 3 R HN 0.589 nan 8.270 nan 0.000 0.439 4 A N 0.765 123.630 122.820 0.074 0.000 1.898 4 A HA -0.012 4.309 4.320 0.002 0.000 0.216 4 A C 2.367 179.992 177.584 0.068 0.000 1.181 4 A CA 1.706 53.781 52.037 0.064 0.000 0.620 4 A CB -0.524 18.503 19.000 0.045 0.000 0.819 4 A HN 0.341 nan 8.150 nan 0.000 0.442 5 A N -1.356 121.508 122.820 0.074 0.000 1.930 5 A HA -0.009 4.312 4.320 0.002 0.000 0.217 5 A C 2.025 179.656 177.584 0.080 0.000 1.175 5 A CA 1.506 53.584 52.037 0.068 0.000 0.627 5 A CB -0.671 18.368 19.000 0.065 0.000 0.815 5 A HN 0.627 nan 8.150 nan 0.000 0.443 6 F N 1.204 121.143 119.950 -0.020 0.000 2.186 6 F HA 0.013 4.541 4.527 0.002 0.000 0.299 6 F C 2.284 178.087 175.800 0.005 0.000 1.090 6 F CA 1.262 59.241 58.000 -0.035 0.000 1.307 6 F CB -0.624 38.325 39.000 -0.086 0.000 1.019 6 F HN 0.208 nan 8.300 nan 0.000 0.489 7 G N 0.304 109.125 108.800 0.034 0.000 2.446 7 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 7 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 7 G C 1.768 176.630 174.900 -0.063 0.000 1.168 7 G CA 0.842 45.934 45.100 -0.013 0.000 0.771 7 G HN 0.329 nan 8.290 nan 0.000 0.551 8 K N -0.424 119.957 120.400 -0.032 0.000 2.148 8 K HA 0.018 4.339 4.320 0.002 0.000 0.204 8 K C 2.351 178.922 176.600 -0.047 0.000 1.050 8 K CA 0.778 57.054 56.287 -0.017 0.000 0.942 8 K CB -0.195 32.313 32.500 0.013 0.000 0.724 8 K HN 0.310 nan 8.250 nan 0.000 0.446 9 L N 0.866 122.018 121.223 -0.117 0.000 2.027 9 L HA -0.125 4.216 4.340 0.002 0.000 0.206 9 L C 1.995 178.785 176.870 -0.134 0.000 1.074 9 L CA 1.426 56.186 54.840 -0.134 0.000 0.745 9 L CB -0.367 41.577 42.059 -0.192 0.000 0.898 9 L HN -0.158 nan 8.230 nan 0.000 0.433 10 V N 0.002 119.774 119.914 -0.238 0.000 2.332 10 V HA -0.354 3.767 4.120 0.002 0.000 0.248 10 V C 2.640 178.723 176.094 -0.018 0.000 1.055 10 V CA 2.150 64.385 62.300 -0.108 0.000 1.038 10 V CB -0.824 30.922 31.823 -0.128 0.000 0.651 10 V HN 0.678 nan 8.190 nan 0.000 0.450 11 Q N -0.090 119.701 119.800 -0.016 0.000 2.061 11 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 11 Q C 2.278 178.301 176.000 0.038 0.000 0.984 11 Q CA 2.217 58.035 55.803 0.025 0.000 0.846 11 Q CB -0.307 28.444 28.738 0.022 0.000 0.902 11 Q HN 0.630 nan 8.270 nan 0.000 0.421 12 A N 0.662 123.498 122.820 0.026 0.000 1.902 12 A HA -0.158 4.163 4.320 0.002 0.000 0.217 12 A C 2.070 179.688 177.584 0.057 0.000 1.181 12 A CA 1.286 53.352 52.037 0.047 0.000 0.623 12 A CB -0.709 18.320 19.000 0.047 0.000 0.818 12 A HN 0.454 nan 8.150 nan 0.000 0.443 13 L N -1.058 120.186 121.223 0.036 0.000 2.046 13 L HA -0.178 4.164 4.340 0.002 0.000 0.208 13 L C 2.783 179.710 176.870 0.095 0.000 1.077 13 L CA 1.762 56.627 54.840 0.042 0.000 0.747 13 L CB -0.482 41.563 42.059 -0.024 0.000 0.896 13 L HN 0.497 nan 8.230 nan 0.000 0.432 14 R N 0.615 121.168 120.500 0.088 0.000 2.083 14 R HA -0.158 4.183 4.340 0.002 0.000 0.237 14 R C 2.300 178.669 176.300 0.116 0.000 1.137 14 R CA 1.461 57.642 56.100 0.134 0.000 0.951 14 R CB -0.115 30.286 30.300 0.168 0.000 0.851 14 R HN 0.258 nan 8.270 nan 0.000 0.434 15 R N 0.244 120.797 120.500 0.090 0.000 2.316 15 R HA -0.051 4.290 4.340 0.002 0.000 0.202 15 R C 1.428 177.734 176.300 0.009 0.000 1.029 15 R CA 0.896 57.032 56.100 0.061 0.000 1.018 15 R CB 0.065 30.398 30.300 0.055 0.000 0.888 15 R HN 0.467 nan 8.270 nan 0.000 0.471 16 E N -0.538 119.660 120.200 -0.003 0.000 2.435 16 E HA -0.011 4.340 4.350 0.002 0.000 0.195 16 E C 0.032 176.480 176.600 -0.255 0.000 1.029 16 E CA 0.319 56.674 56.400 -0.075 0.000 0.865 16 E CB 0.217 29.929 29.700 0.020 0.000 0.833 16 E HN 0.378 nan 8.360 nan 0.000 0.510 17 H N 0.240 119.081 119.070 -0.382 0.000 2.502 17 H HA 0.478 5.035 4.556 0.002 0.000 0.338 17 H C -0.110 174.948 175.328 -0.450 0.000 1.155 17 H CA -0.326 55.303 56.048 -0.698 0.000 1.237 17 H CB 1.310 29.951 29.762 -1.868 0.000 1.534 17 H HN -0.126 nan 8.280 nan 0.000 0.523 18 R N 0.908 121.325 120.500 -0.138 0.000 2.725 18 R HA 0.158 4.499 4.340 0.002 0.000 0.277 18 R C -0.766 175.690 176.300 0.261 0.000 0.987 18 R CA -0.811 55.349 56.100 0.099 0.000 0.901 18 R CB 1.639 31.966 30.300 0.047 0.000 1.207 18 R HN 0.719 nan 8.270 nan 0.000 0.463 19 D N 0.732 121.318 120.400 0.310 0.000 2.466 19 D HA 0.183 4.824 4.640 0.002 0.000 0.262 19 D C 1.133 177.524 176.300 0.151 0.000 1.177 19 D CA -0.192 53.969 54.000 0.269 0.000 1.035 19 D CB 0.267 41.188 40.800 0.202 0.000 1.105 19 D HN 0.522 nan 8.370 nan 0.000 0.551 20 E N -0.645 119.625 120.200 0.116 0.000 2.147 20 E HA -0.179 4.172 4.350 0.002 0.000 0.199 20 E C 2.004 178.641 176.600 0.060 0.000 1.005 20 E CA 2.676 59.123 56.400 0.078 0.000 0.810 20 E CB -1.365 28.372 29.700 0.060 0.000 0.736 20 E HN 0.700 nan 8.360 nan 0.000 0.460 21 K N -0.507 119.929 120.400 0.060 0.000 2.458 21 K HA 0.482 4.803 4.320 0.002 0.000 0.194 21 K C 1.905 178.533 176.600 0.047 0.000 1.024 21 K CA 1.062 57.376 56.287 0.045 0.000 1.108 21 K CB -0.989 31.534 32.500 0.039 0.000 0.846 21 K HN 1.582 nan 8.250 nan 0.000 0.518 22 G N 1.102 109.938 108.800 0.060 0.000 2.153 22 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 22 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 22 G C 0.113 175.051 174.900 0.062 0.000 0.994 22 G CA 0.315 45.446 45.100 0.053 0.000 0.698 22 G HN 0.672 nan 8.290 nan 0.000 0.521 23 R N -0.226 120.328 120.500 0.090 0.000 2.297 23 R HA 0.503 4.844 4.340 0.002 0.000 0.308 23 R C 0.573 176.968 176.300 0.159 0.000 1.029 23 R CA -0.816 55.344 56.100 0.099 0.000 0.929 23 R CB 1.700 32.052 30.300 0.086 0.000 1.046 23 R HN 0.072 nan 8.270 nan 0.000 0.461 24 V N 3.190 123.182 119.914 0.131 0.000 2.673 24 V HA -0.090 4.031 4.120 0.002 0.000 0.303 24 V C 0.208 176.471 176.094 0.280 0.000 1.046 24 V CA 0.042 62.436 62.300 0.158 0.000 1.126 24 V CB -0.025 31.852 31.823 0.091 0.000 0.934 24 V HN 0.590 nan 8.190 nan 0.000 0.487 25 W N 4.147 125.477 121.300 0.051 0.000 2.295 25 W HA 0.298 4.959 4.660 0.002 0.000 0.335 25 W C 1.022 177.551 176.519 0.016 0.000 1.351 25 W CA -0.405 56.956 57.345 0.026 0.000 1.273 25 W CB -0.302 29.166 29.460 0.013 0.000 1.214 25 W HN 0.798 nan 8.180 nan 0.000 0.563 26 T N -0.333 114.329 114.554 0.180 0.000 2.862 26 T HA 0.199 4.550 4.350 0.002 0.000 0.276 26 T C 0.975 175.717 174.700 0.070 0.000 0.974 26 T CA -0.543 61.615 62.100 0.096 0.000 0.966 26 T CB 1.078 69.971 68.868 0.042 0.000 1.072 26 T HN 0.521 nan 8.240 nan 0.000 0.538 27 Q N -0.058 119.771 119.800 0.048 0.000 2.124 27 Q HA -0.152 4.190 4.340 0.002 0.000 0.202 27 Q C 2.162 178.158 176.000 -0.007 0.000 0.977 27 Q CA 1.721 57.543 55.803 0.032 0.000 0.850 27 Q CB -0.213 28.544 28.738 0.030 0.000 0.901 27 Q HN 0.743 nan 8.270 nan 0.000 0.429 28 E N 0.042 120.228 120.200 -0.023 0.000 2.077 28 E HA -0.156 4.195 4.350 0.002 0.000 0.193 28 E C 2.028 178.561 176.600 -0.111 0.000 0.989 28 E CA 1.198 57.567 56.400 -0.053 0.000 0.800 28 E CB -0.148 29.526 29.700 -0.044 0.000 0.746 28 E HN 0.085 nan 8.360 nan 0.000 0.452 29 V N 0.661 120.479 119.914 -0.160 0.000 2.307 29 V HA -0.208 3.913 4.120 0.002 0.000 0.245 29 V C 2.181 178.026 176.094 -0.416 0.000 1.045 29 V CA 1.443 63.534 62.300 -0.348 0.000 1.024 29 V CB -0.419 31.104 31.823 -0.499 0.000 0.651 29 V HN 0.225 nan 8.190 nan 0.000 0.449 30 L N 0.831 121.913 121.223 -0.234 0.000 2.083 30 L HA -0.064 4.277 4.340 0.002 0.000 0.209 30 L C 2.451 179.258 176.870 -0.105 0.000 1.083 30 L CA 2.261 57.020 54.840 -0.134 0.000 0.752 30 L CB -0.969 41.127 42.059 0.061 0.000 0.899 30 L HN 0.227 nan 8.230 nan 0.000 0.433 31 A N -0.763 122.010 122.820 -0.078 0.000 1.883 31 A HA -0.293 4.028 4.320 0.002 0.000 0.217 31 A C 2.335 179.872 177.584 -0.078 0.000 1.186 31 A CA 1.930 53.935 52.037 -0.053 0.000 0.624 31 A CB -0.778 18.199 19.000 -0.038 0.000 0.822 31 A HN 0.622 nan 8.150 nan 0.000 0.444 32 E N -0.716 119.410 120.200 -0.123 0.000 2.051 32 E HA -0.232 4.119 4.350 0.002 0.000 0.192 32 E C 2.190 178.705 176.600 -0.143 0.000 0.991 32 E CA 1.025 57.346 56.400 -0.131 0.000 0.799 32 E CB -0.093 29.508 29.700 -0.164 0.000 0.748 32 E HN 0.356 nan 8.360 nan 0.000 0.449 33 R N -0.109 120.261 120.500 -0.216 0.000 2.120 33 R HA -0.079 4.262 4.340 0.002 0.000 0.234 33 R C 2.462 178.710 176.300 -0.086 0.000 1.123 33 R CA 1.734 57.719 56.100 -0.193 0.000 0.975 33 R CB -0.907 29.195 30.300 -0.330 0.000 0.866 33 R HN 0.425 nan 8.270 nan 0.000 0.446 34 T N -2.849 111.669 114.554 -0.061 0.000 3.065 34 T HA 0.038 4.389 4.350 0.002 0.000 0.252 34 T C 0.526 175.222 174.700 -0.006 0.000 1.099 34 T CA -0.065 62.029 62.100 -0.009 0.000 1.063 34 T CB 0.153 69.032 68.868 0.019 0.000 0.948 34 T HN 0.210 nan 8.240 nan 0.000 0.506 35 Q N 0.421 120.206 119.800 -0.025 0.000 2.487 35 Q HA -0.099 4.242 4.340 0.002 0.000 0.279 35 Q C -0.756 175.240 176.000 -0.007 0.000 1.228 35 Q CA 0.279 56.070 55.803 -0.019 0.000 0.873 35 Q CB -2.217 26.514 28.738 -0.012 0.000 1.260 35 Q HN 0.610 nan 8.270 nan 0.000 0.471 36 L N 0.015 121.235 121.223 -0.006 0.000 2.330 36 L HA 0.643 4.984 4.340 0.002 0.000 0.271 36 L C -1.975 174.894 176.870 -0.001 0.000 1.013 36 L CA -2.520 52.323 54.840 0.005 0.000 0.816 36 L CB 1.107 43.178 42.059 0.020 0.000 1.287 36 L HN -0.167 nan 8.230 nan 0.000 0.435 37 P HA 0.055 nan 4.420 nan 0.000 0.271 37 P C 0.077 177.379 177.300 0.003 0.000 1.218 37 P CA -0.392 62.708 63.100 0.001 0.000 0.780 37 P CB 0.738 32.441 31.700 0.005 0.000 0.901 38 K N 2.207 122.607 120.400 -0.001 0.000 2.113 38 K HA -0.251 4.070 4.320 0.002 0.000 0.208 38 K C 1.945 178.552 176.600 0.012 0.000 1.047 38 K CA 1.504 57.793 56.287 0.002 0.000 0.928 38 K CB -0.077 32.422 32.500 -0.003 0.000 0.716 38 K HN 0.132 nan 8.250 nan 0.000 0.446 39 R N 0.549 121.056 120.500 0.012 0.000 2.105 39 R HA -0.091 4.250 4.340 0.002 0.000 0.239 39 R C 1.874 178.187 176.300 0.023 0.000 1.135 39 R CA 2.326 58.435 56.100 0.016 0.000 0.967 39 R CB -0.846 29.462 30.300 0.013 0.000 0.861 39 R HN 0.201 nan 8.270 nan 0.000 0.442 40 T N 1.154 115.722 114.554 0.023 0.000 2.777 40 T HA -0.036 4.315 4.350 0.002 0.000 0.266 40 T C 1.650 176.376 174.700 0.043 0.000 1.040 40 T CA 1.279 63.398 62.100 0.031 0.000 1.141 40 T CB -0.107 68.778 68.868 0.028 0.000 0.868 40 T HN 0.063 nan 8.240 nan 0.000 0.444 41 I N 1.423 122.017 120.570 0.040 0.000 2.226 41 I HA -0.104 4.067 4.170 0.002 0.000 0.245 41 I C 2.533 178.679 176.117 0.048 0.000 1.100 41 I CA 1.330 62.660 61.300 0.050 0.000 1.374 41 I CB -1.145 36.879 38.000 0.040 0.000 1.057 41 I HN 0.393 nan 8.210 nan 0.000 0.413 42 E N 1.020 121.242 120.200 0.037 0.000 2.058 42 E HA -0.226 4.125 4.350 0.002 0.000 0.194 42 E C 2.400 179.023 176.600 0.039 0.000 0.997 42 E CA 1.276 57.697 56.400 0.035 0.000 0.801 42 E CB 0.077 29.793 29.700 0.027 0.000 0.746 42 E HN 0.370 nan 8.360 nan 0.000 0.450 43 R N -0.098 120.426 120.500 0.040 0.000 2.092 43 R HA -0.059 4.282 4.340 0.002 0.000 0.231 43 R C 2.452 178.787 176.300 0.059 0.000 1.119 43 R CA 1.144 57.270 56.100 0.043 0.000 0.970 43 R CB -0.184 30.139 30.300 0.038 0.000 0.864 43 R HN 0.267 nan 8.270 nan 0.000 0.440 44 I N 0.872 121.486 120.570 0.073 0.000 2.179 44 I HA -0.257 3.914 4.170 0.002 0.000 0.242 44 I C 2.044 178.217 176.117 0.095 0.000 1.088 44 I CA 1.476 62.841 61.300 0.109 0.000 1.357 44 I CB -0.186 37.896 38.000 0.136 0.000 1.051 44 I HN 0.190 nan 8.210 nan 0.000 0.409 45 E N 0.550 120.788 120.200 0.063 0.000 2.204 45 E HA -0.169 4.182 4.350 0.002 0.000 0.194 45 E C 1.487 178.112 176.600 0.041 0.000 0.989 45 E CA 0.826 57.250 56.400 0.040 0.000 0.824 45 E CB -0.099 29.623 29.700 0.037 0.000 0.756 45 E HN 0.470 nan 8.360 nan 0.000 0.477 46 N N -0.283 118.444 118.700 0.046 0.000 2.463 46 N HA -0.008 4.733 4.740 0.002 0.000 0.181 46 N C 0.901 176.439 175.510 0.047 0.000 1.078 46 N CA 0.936 54.010 53.050 0.041 0.000 0.902 46 N CB 0.783 39.291 38.487 0.035 0.000 0.970 46 N HN 0.236 nan 8.380 nan 0.000 0.451 47 G N 0.560 109.398 108.800 0.063 0.000 2.198 47 G HA2 -0.285 3.677 3.960 0.002 0.000 0.257 47 G HA3 -0.285 3.677 3.960 0.002 0.000 0.257 47 G C 0.536 175.467 174.900 0.052 0.000 1.042 47 G CA 0.753 45.895 45.100 0.070 0.000 0.791 47 G HN 0.472 nan 8.290 nan 0.000 0.502 48 S N -1.207 114.521 115.700 0.046 0.000 2.582 48 S HA 0.595 5.066 4.470 0.002 0.000 0.234 48 S C 0.499 175.120 174.600 0.035 0.000 0.961 48 S CA -0.382 57.839 58.200 0.036 0.000 0.953 48 S CB 0.406 63.625 63.200 0.031 0.000 0.800 48 S HN 0.475 nan 8.310 nan 0.000 0.471 49 L N 1.655 122.902 121.223 0.039 0.000 2.298 49 L HA 0.600 4.941 4.340 0.002 0.000 0.284 49 L C 1.224 178.111 176.870 0.028 0.000 1.013 49 L CA -0.597 54.263 54.840 0.033 0.000 0.824 49 L CB 1.519 43.596 42.059 0.030 0.000 1.221 49 L HN 0.274 nan 8.230 nan 0.000 0.418 50 A N 2.588 125.430 122.820 0.036 0.000 1.873 50 A HA -0.154 4.167 4.320 0.002 0.000 0.215 50 A C 0.700 178.329 177.584 0.076 0.000 1.186 50 A CA 1.217 53.279 52.037 0.042 0.000 0.616 50 A CB -0.330 18.694 19.000 0.040 0.000 0.823 50 A HN 0.725 nan 8.150 nan 0.000 0.442 51 H N -1.244 117.808 119.070 -0.030 0.000 2.466 51 H HA 0.639 5.196 4.556 0.002 0.000 0.338 51 H C -1.187 174.115 175.328 -0.043 0.000 1.091 51 H CA -1.068 54.953 56.048 -0.045 0.000 1.207 51 H CB 0.732 30.472 29.762 -0.037 0.000 1.466 51 H HN 0.125 nan 8.280 nan 0.000 0.493 52 L N 5.017 125.910 121.223 -0.550 0.000 2.297 52 L HA 0.198 4.539 4.340 0.002 0.000 0.277 52 L C 0.237 176.718 176.870 -0.648 0.000 1.040 52 L CA -0.711 53.853 54.840 -0.460 0.000 0.867 52 L CB 0.693 42.560 42.059 -0.320 0.000 1.244 52 L HN 0.654 nan 8.230 nan 0.000 0.433 53 D N 2.111 122.184 120.400 -0.546 0.000 2.571 53 D HA -0.048 4.593 4.640 0.002 0.000 0.231 53 D C 1.040 177.237 176.300 -0.171 0.000 1.133 53 D CA 0.456 54.266 54.000 -0.316 0.000 0.862 53 D CB 1.624 42.341 40.800 -0.138 0.000 1.179 53 D HN 0.656 nan 8.370 nan 0.000 0.474 54 A N 3.986 126.737 122.820 -0.114 0.000 1.940 54 A HA -0.248 4.073 4.320 0.002 0.000 0.219 54 A C 1.858 179.402 177.584 -0.067 0.000 1.176 54 A CA 2.072 54.045 52.037 -0.107 0.000 0.631 54 A CB -0.316 18.626 19.000 -0.096 0.000 0.814 54 A HN 0.747 nan 8.150 nan 0.000 0.446 55 D N -0.261 120.119 120.400 -0.034 0.000 2.097 55 D HA -0.124 4.517 4.640 0.002 0.000 0.195 55 D C 1.745 178.065 176.300 0.034 0.000 0.989 55 D CA 1.430 55.429 54.000 -0.000 0.000 0.827 55 D CB -0.204 40.597 40.800 0.002 0.000 0.966 55 D HN 0.485 nan 8.370 nan 0.000 0.456 56 I N 0.071 120.657 120.570 0.028 0.000 2.127 56 I HA -0.273 3.898 4.170 0.002 0.000 0.241 56 I C 2.385 178.597 176.117 0.160 0.000 1.075 56 I CA 0.809 62.152 61.300 0.070 0.000 1.334 56 I CB -0.279 37.743 38.000 0.037 0.000 1.040 56 I HN 0.151 nan 8.210 nan 0.000 0.405 57 L N 0.091 121.414 121.223 0.167 0.000 2.042 57 L HA -0.242 4.099 4.340 0.002 0.000 0.210 57 L C 2.547 179.740 176.870 0.538 0.000 1.076 57 L CA 1.382 56.448 54.840 0.377 0.000 0.749 57 L CB -0.543 41.659 42.059 0.240 0.000 0.893 57 L HN 0.275 nan 8.230 nan 0.000 0.432 58 L N -0.784 120.609 121.223 0.283 0.000 2.056 58 L HA -0.183 4.158 4.340 0.002 0.000 0.207 58 L C 2.863 179.873 176.870 0.233 0.000 1.078 58 L CA 1.211 56.215 54.840 0.273 0.000 0.749 58 L CB -0.450 41.665 42.059 0.093 0.000 0.901 58 L HN 0.184 nan 8.230 nan 0.000 0.433 59 R N -0.097 120.503 120.500 0.168 0.000 2.081 59 R HA -0.147 4.194 4.340 0.002 0.000 0.235 59 R C 2.299 178.678 176.300 0.132 0.000 1.131 59 R CA 1.240 57.413 56.100 0.122 0.000 0.960 59 R CB -0.453 29.901 30.300 0.090 0.000 0.856 59 R HN 0.313 nan 8.270 nan 0.000 0.436 60 L N 0.071 121.413 121.223 0.199 0.000 2.017 60 L HA -0.158 4.183 4.340 0.002 0.000 0.208 60 L C 2.713 179.589 176.870 0.009 0.000 1.073 60 L CA 1.321 56.264 54.840 0.172 0.000 0.745 60 L CB -0.584 41.702 42.059 0.377 0.000 0.894 60 L HN 0.249 nan 8.230 nan 0.000 0.432 61 A N -0.227 122.619 122.820 0.044 0.000 1.933 61 A HA -0.226 4.095 4.320 0.002 0.000 0.218 61 A C 1.889 179.434 177.584 -0.065 0.000 1.175 61 A CA 2.004 53.932 52.037 -0.180 0.000 0.628 61 A CB -0.502 18.493 19.000 -0.008 0.000 0.814 61 A HN 0.366 nan 8.150 nan 0.000 0.444 62 D N 0.114 120.545 120.400 0.052 0.000 2.084 62 D HA -0.025 4.617 4.640 0.002 0.000 0.196 62 D C 2.262 178.582 176.300 0.034 0.000 0.985 62 D CA 1.671 55.704 54.000 0.054 0.000 0.826 62 D CB -0.550 40.298 40.800 0.079 0.000 0.978 62 D HN 0.402 nan 8.370 nan 0.000 0.456 63 A N 0.464 123.307 122.820 0.038 0.000 1.930 63 A HA -0.069 4.252 4.320 0.002 0.000 0.217 63 A C 2.215 179.845 177.584 0.076 0.000 1.175 63 A CA 0.812 52.888 52.037 0.063 0.000 0.627 63 A CB -0.692 18.340 19.000 0.054 0.000 0.815 63 A HN 0.222 nan 8.150 nan 0.000 0.443 64 L N -0.665 120.537 121.223 -0.035 0.000 2.610 64 L HA 0.019 4.360 4.340 0.002 0.000 0.232 64 L C 0.014 176.843 176.870 -0.069 0.000 1.149 64 L CA 0.269 55.029 54.840 -0.132 0.000 0.872 64 L CB -0.525 41.428 42.059 -0.176 0.000 0.992 64 L HN 0.458 nan 8.230 nan 0.000 0.447 65 E N 0.591 120.744 120.200 -0.077 0.000 2.297 65 E HA -0.217 4.134 4.350 0.002 0.000 0.228 65 E C -0.280 176.242 176.600 -0.130 0.000 1.213 65 E CA 0.007 56.339 56.400 -0.114 0.000 0.712 65 E CB -1.608 27.890 29.700 -0.336 0.000 1.202 65 E HN 0.445 nan 8.360 nan 0.000 0.376 66 L N 0.920 122.054 121.223 -0.148 0.000 2.439 66 L HA 0.147 4.488 4.340 0.002 0.000 0.269 66 L C 1.629 178.430 176.870 -0.115 0.000 1.179 66 L CA 0.257 54.982 54.840 -0.191 0.000 0.828 66 L CB 0.279 42.159 42.059 -0.298 0.000 1.106 66 L HN 0.198 nan 8.230 nan 0.000 0.467 67 T N -1.212 113.263 114.554 -0.132 0.000 2.766 67 T HA 0.206 4.557 4.350 0.002 0.000 0.295 67 T C 1.301 175.962 174.700 -0.065 0.000 1.024 67 T CA -0.520 61.529 62.100 -0.084 0.000 1.018 67 T CB 0.861 69.662 68.868 -0.110 0.000 1.002 67 T HN 0.409 nan 8.240 nan 0.000 0.532 68 I N 1.390 121.944 120.570 -0.027 0.000 2.163 68 I HA -0.036 4.135 4.170 0.002 0.000 0.243 68 I C 2.864 178.976 176.117 -0.008 0.000 1.085 68 I CA 1.920 63.220 61.300 -0.000 0.000 1.347 68 I CB -0.929 37.085 38.000 0.023 0.000 1.044 68 I HN 0.947 nan 8.210 nan 0.000 0.408 69 G N -0.102 108.688 108.800 -0.017 0.000 2.422 69 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 69 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 69 G C 1.564 176.443 174.900 -0.036 0.000 1.146 69 G CA 0.659 45.750 45.100 -0.015 0.000 0.769 69 G HN 0.416 nan 8.290 nan 0.000 0.547 70 E N 0.028 120.182 120.200 -0.077 0.000 2.072 70 E HA -0.052 4.299 4.350 0.002 0.000 0.191 70 E C 2.770 179.297 176.600 -0.121 0.000 0.985 70 E CA 0.378 56.717 56.400 -0.102 0.000 0.801 70 E CB -0.066 29.537 29.700 -0.162 0.000 0.750 70 E HN 0.329 nan 8.360 nan 0.000 0.452 71 R N 0.579 120.966 120.500 -0.188 0.000 2.083 71 R HA -0.163 4.178 4.340 0.002 0.000 0.237 71 R C 2.535 178.630 176.300 -0.342 0.000 1.137 71 R CA 1.606 57.461 56.100 -0.407 0.000 0.951 71 R CB -0.336 29.820 30.300 -0.240 0.000 0.851 71 R HN 0.087 nan 8.270 nan 0.000 0.434 72 R N 1.020 121.504 120.500 -0.027 0.000 2.083 72 R HA -0.158 4.183 4.340 0.002 0.000 0.237 72 R C 1.671 178.057 176.300 0.145 0.000 1.137 72 R CA 1.637 57.807 56.100 0.118 0.000 0.951 72 R CB -0.051 30.300 30.300 0.085 0.000 0.851 72 R HN 0.141 nan 8.270 nan 0.000 0.434 73 E N 0.079 120.338 120.200 0.098 0.000 2.106 73 E HA -0.181 4.170 4.350 0.002 0.000 0.192 73 E C 1.702 178.433 176.600 0.218 0.000 0.984 73 E CA 0.963 57.457 56.400 0.158 0.000 0.806 73 E CB -0.374 29.379 29.700 0.089 0.000 0.750 73 E HN 0.369 nan 8.360 nan 0.000 0.458 74 F N 0.707 120.641 119.950 -0.026 0.000 2.146 74 F HA -0.175 4.353 4.527 0.002 0.000 0.298 74 F C 1.927 177.814 175.800 0.145 0.000 1.096 74 F CA 1.083 59.089 58.000 0.011 0.000 1.275 74 F CB -0.175 38.715 39.000 -0.184 0.000 1.008 74 F HN -0.130 nan 8.300 nan 0.000 0.480 75 F N -0.670 119.411 119.950 0.218 0.000 2.186 75 F HA -0.107 4.421 4.527 0.002 0.000 0.299 75 F C 2.256 178.064 175.800 0.014 0.000 1.090 75 F CA 0.865 58.898 58.000 0.055 0.000 1.307 75 F CB -1.679 37.404 39.000 0.138 0.000 1.019 75 F HN 0.060 nan 8.300 nan 0.000 0.489 76 F N 0.910 120.945 119.950 0.142 0.000 2.186 76 F HA -0.019 4.509 4.527 0.002 0.000 0.299 76 F C 2.300 178.097 175.800 -0.004 0.000 1.090 76 F CA 0.985 59.020 58.000 0.058 0.000 1.307 76 F CB -0.688 38.351 39.000 0.064 0.000 1.019 76 F HN -0.081 nan 8.300 nan 0.000 0.489 77 A N 0.018 122.809 122.820 -0.048 0.000 1.972 77 A HA 0.005 4.326 4.320 0.002 0.000 0.219 77 A C 2.346 179.742 177.584 -0.314 0.000 1.169 77 A CA 1.659 53.627 52.037 -0.114 0.000 0.635 77 A CB -1.327 17.753 19.000 0.132 0.000 0.810 77 A HN 0.458 nan 8.150 nan 0.000 0.446 78 A N -0.838 121.664 122.820 -0.530 0.000 1.903 78 A HA 0.067 4.388 4.320 0.002 0.000 0.213 78 A C 2.291 179.561 177.584 -0.522 0.000 1.185 78 A CA 2.068 53.535 52.037 -0.951 0.000 0.628 78 A CB -0.695 17.628 19.000 -1.129 0.000 0.830 78 A HN 0.717 nan 8.150 nan 0.000 0.446 79 T N -3.240 111.117 114.554 -0.328 0.000 2.990 79 T HA 0.338 4.689 4.350 0.002 0.000 0.250 79 T C 1.117 175.683 174.700 -0.223 0.000 1.041 79 T CA 0.517 62.491 62.100 -0.211 0.000 1.010 79 T CB -0.416 68.394 68.868 -0.095 0.000 1.003 79 T HN 0.524 nan 8.240 nan 0.000 0.499 80 G N 2.954 111.492 108.800 -0.437 0.000 2.265 80 G HA2 0.375 4.336 3.960 0.002 0.000 0.240 80 G HA3 0.375 4.336 3.960 0.002 0.000 0.240 80 G C 0.025 174.733 174.900 -0.320 0.000 1.270 80 G CA -0.459 44.274 45.100 -0.612 0.000 0.901 80 G HN 0.419 nan 8.290 nan 0.000 0.507 81 I N 2.816 123.306 120.570 -0.134 0.000 2.471 81 I HA 0.109 4.281 4.170 0.002 0.000 0.286 81 I C 0.820 176.895 176.117 -0.069 0.000 1.079 81 I CA -0.195 61.060 61.300 -0.075 0.000 1.398 81 I CB 0.830 38.819 38.000 -0.018 0.000 1.403 81 I HN 0.274 nan 8.210 nan 0.000 0.530 82 I N 6.267 126.795 120.570 -0.070 0.000 2.365 82 I HA 0.126 4.297 4.170 0.002 0.000 0.291 82 I C 0.918 177.021 176.117 -0.024 0.000 1.004 82 I CA -0.529 60.743 61.300 -0.047 0.000 1.311 82 I CB 0.657 38.626 38.000 -0.051 0.000 1.401 82 I HN 0.438 nan 8.210 nan 0.000 0.491 83 E N 4.405 124.598 120.200 -0.012 0.000 2.390 83 E HA 0.050 4.401 4.350 0.002 0.000 0.261 83 E C 0.927 177.519 176.600 -0.014 0.000 1.076 83 E CA 0.101 56.495 56.400 -0.011 0.000 0.905 83 E CB 0.914 30.608 29.700 -0.010 0.000 0.984 83 E HN 0.712 nan 8.360 nan 0.000 0.427 84 Q N 3.505 123.296 119.800 -0.015 0.000 2.079 84 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 84 Q C 1.010 177.001 176.000 -0.015 0.000 0.974 84 Q CA 1.733 57.528 55.803 -0.014 0.000 0.840 84 Q CB -0.757 27.973 28.738 -0.013 0.000 0.898 84 Q HN 0.519 nan 8.270 nan 0.000 0.430 85 K N 0.841 121.230 120.400 -0.019 0.000 2.249 85 K HA 0.507 4.829 4.320 0.002 0.000 0.280 85 K C -0.713 175.869 176.600 -0.031 0.000 1.033 85 K CA -0.267 56.005 56.287 -0.025 0.000 0.946 85 K CB 1.383 33.865 32.500 -0.030 0.000 1.005 85 K HN 0.110 nan 8.250 nan 0.000 0.469 86 S N 1.228 116.910 115.700 -0.030 0.000 2.576 86 S HA 0.210 4.681 4.470 0.002 0.000 0.276 86 S C 0.102 174.652 174.600 -0.082 0.000 1.339 86 S CA -0.574 57.606 58.200 -0.033 0.000 1.039 86 S CB 0.807 63.999 63.200 -0.013 0.000 0.902 86 S HN 0.753 nan 8.310 nan 0.000 0.516 87 A N 2.848 125.598 122.820 -0.117 0.000 2.531 87 A HA 0.423 4.744 4.320 0.002 0.000 0.236 87 A C 0.740 178.039 177.584 -0.475 0.000 1.062 87 A CA -0.183 51.679 52.037 -0.292 0.000 0.760 87 A CB -0.268 18.541 19.000 -0.319 0.000 0.995 87 A HN 0.813 nan 8.150 nan 0.000 0.501 88 T N -0.003 114.235 114.554 -0.527 0.000 2.855 88 T HA 0.688 5.039 4.350 0.002 0.000 0.281 88 T C -0.883 173.470 174.700 -0.580 0.000 1.007 88 T CA -0.432 61.416 62.100 -0.421 0.000 1.009 88 T CB 0.818 69.575 68.868 -0.185 0.000 0.983 88 T HN 0.419 nan 8.240 nan 0.000 0.455 89 Y N 0.649 120.951 120.300 0.002 0.000 2.425 89 Y HA 0.499 5.050 4.550 0.002 0.000 0.344 89 Y C 1.394 177.286 175.900 -0.014 0.000 0.969 89 Y CA -1.532 56.566 58.100 -0.003 0.000 1.052 89 Y CB 2.275 40.741 38.460 0.010 0.000 1.215 89 Y HN 0.760 nan 8.280 nan 0.000 0.451 90 K N 1.837 122.302 120.400 0.108 0.000 2.063 90 K HA -0.007 4.314 4.320 0.002 0.000 0.208 90 K C -0.104 176.516 176.600 0.034 0.000 1.048 90 K CA 1.449 57.756 56.287 0.035 0.000 0.928 90 K CB 0.227 32.716 32.500 -0.018 0.000 0.713 90 K HN 0.683 nan 8.250 nan 0.000 0.442 91 R N 0.509 121.033 120.500 0.041 0.000 2.778 91 R HA 0.205 4.546 4.340 0.002 0.000 0.277 91 R C -0.455 175.878 176.300 0.055 0.000 0.977 91 R CA -0.547 55.568 56.100 0.025 0.000 0.950 91 R CB 1.900 32.183 30.300 -0.028 0.000 1.165 91 R HN 0.223 nan 8.270 nan 0.000 0.474 92 S N 1.629 117.359 115.700 0.049 0.000 2.596 92 S HA 0.140 4.611 4.470 0.002 0.000 0.260 92 S C -1.546 173.082 174.600 0.048 0.000 1.336 92 S CA -1.052 57.173 58.200 0.041 0.000 0.993 92 S CB 0.717 63.939 63.200 0.037 0.000 0.923 92 S HN 0.413 nan 8.310 nan 0.000 0.567 93 P HA -0.128 nan 4.420 nan 0.000 0.216 93 P C 1.006 178.497 177.300 0.319 0.000 1.153 93 P CA 1.451 64.648 63.100 0.163 0.000 0.858 93 P CB -0.078 31.569 31.700 -0.090 0.000 0.789 94 E N 0.349 120.650 120.200 0.169 0.000 2.051 94 E HA -0.178 4.173 4.350 0.002 0.000 0.192 94 E C 2.111 178.798 176.600 0.145 0.000 0.991 94 E CA 1.285 57.786 56.400 0.168 0.000 0.799 94 E CB -0.807 28.943 29.700 0.083 0.000 0.748 94 E HN 0.443 nan 8.360 nan 0.000 0.449 95 E N 0.057 120.321 120.200 0.106 0.000 2.150 95 E HA -0.100 4.251 4.350 0.002 0.000 0.193 95 E C 2.019 178.687 176.600 0.112 0.000 0.985 95 E CA 1.014 57.470 56.400 0.093 0.000 0.814 95 E CB 0.017 29.754 29.700 0.062 0.000 0.752 95 E HN 0.081 nan 8.360 nan 0.000 0.466 96 S N 1.005 116.768 115.700 0.106 0.000 2.368 96 S HA -0.126 4.345 4.470 0.002 0.000 0.224 96 S C 1.898 176.556 174.600 0.096 0.000 1.029 96 S CA 0.646 58.897 58.200 0.085 0.000 0.988 96 S CB -0.144 63.092 63.200 0.059 0.000 0.838 96 S HN 0.150 nan 8.310 nan 0.000 0.462 97 L N 1.845 123.112 121.223 0.073 0.000 2.056 97 L HA -0.013 4.328 4.340 0.002 0.000 0.207 97 L C 2.301 179.191 176.870 0.033 0.000 1.078 97 L CA 1.769 56.599 54.840 -0.018 0.000 0.749 97 L CB -0.820 41.245 42.059 0.011 0.000 0.901 97 L HN 0.128 nan 8.230 nan 0.000 0.433 98 Q N -1.385 118.464 119.800 0.082 0.000 2.124 98 Q HA -0.279 4.062 4.340 0.002 0.000 0.202 98 Q C 2.136 178.180 176.000 0.074 0.000 0.977 98 Q CA 2.066 57.910 55.803 0.068 0.000 0.850 98 Q CB -0.700 28.085 28.738 0.078 0.000 0.901 98 Q HN 0.685 nan 8.270 nan 0.000 0.429 99 Y N -0.256 120.038 120.300 -0.009 0.000 2.200 99 Y HA -0.140 4.411 4.550 0.002 0.000 0.290 99 Y C 1.574 177.457 175.900 -0.029 0.000 1.137 99 Y CA 1.565 59.656 58.100 -0.014 0.000 1.163 99 Y CB -0.057 38.399 38.460 -0.007 0.000 0.988 99 Y HN 0.122 nan 8.280 nan 0.000 0.518 100 L N -0.538 120.684 121.223 -0.001 0.000 2.056 100 L HA -0.192 4.149 4.340 0.002 0.000 0.207 100 L C 2.393 179.190 176.870 -0.122 0.000 1.078 100 L CA 1.249 56.032 54.840 -0.094 0.000 0.749 100 L CB -0.530 41.501 42.059 -0.046 0.000 0.901 100 L HN 0.268 nan 8.230 nan 0.000 0.433 101 I N -0.544 119.978 120.570 -0.080 0.000 2.179 101 I HA -0.226 3.945 4.170 0.002 0.000 0.242 101 I C 1.027 177.091 176.117 -0.088 0.000 1.088 101 I CA 0.758 62.017 61.300 -0.068 0.000 1.357 101 I CB -0.310 37.667 38.000 -0.037 0.000 1.051 101 I HN 0.243 nan 8.210 nan 0.000 0.409 105 R N 2.110 122.561 120.500 -0.081 0.000 2.120 105 R HA 0.047 4.388 4.340 0.002 0.000 0.234 105 R C 0.687 176.949 176.300 -0.064 0.000 1.123 105 R CA 1.501 57.562 56.100 -0.065 0.000 0.975 105 R CB -0.011 30.255 30.300 -0.057 0.000 0.866 105 R HN 0.498 nan 8.270 nan 0.000 0.446 109 V N -3.763 116.028 119.914 -0.206 0.000 3.046 109 V HA 0.863 4.984 4.120 0.002 0.000 0.316 109 V C -2.835 172.959 176.094 -0.501 0.000 1.104 109 V CA -2.616 59.432 62.300 -0.421 0.000 1.006 109 V CB 1.891 33.557 31.823 -0.263 0.000 1.058 109 V HN -0.209 nan 8.190 nan 0.000 0.440 110 P HA 0.492 nan 4.420 nan 0.000 0.267 110 P C -0.617 176.435 177.300 -0.413 0.000 1.205 110 P CA 0.565 63.317 63.100 -0.581 0.000 0.765 110 P CB 0.662 31.847 31.700 -0.858 0.000 0.828 111 A N 3.519 126.214 122.820 -0.208 0.000 2.547 111 A HA 0.817 5.138 4.320 0.002 0.000 0.297 111 A C -1.278 176.317 177.584 0.019 0.000 1.056 111 A CA -0.489 51.457 52.037 -0.153 0.000 0.688 111 A CB 0.913 19.827 19.000 -0.145 0.000 1.282 111 A HN 0.479 nan 8.150 nan 0.000 0.400 112 F N -0.407 119.486 119.950 -0.095 0.000 2.711 112 F HA 0.831 5.359 4.527 0.002 0.000 0.313 112 F C -1.360 174.436 175.800 -0.006 0.000 1.141 112 F CA -1.286 56.662 58.000 -0.087 0.000 0.941 112 F CB 1.171 40.081 39.000 -0.149 0.000 1.349 112 F HN 0.387 nan 8.300 nan 0.000 0.464 113 V N 1.183 121.188 119.914 0.151 0.000 2.555 113 V HA 0.772 4.893 4.120 0.002 0.000 0.302 113 V C -0.330 175.841 176.094 0.128 0.000 1.038 113 V CA -0.157 62.184 62.300 0.069 0.000 0.887 113 V CB 1.834 33.621 31.823 -0.060 0.000 0.991 113 V HN 1.115 nan 8.190 nan 0.000 0.434 114 T N -0.245 114.398 114.554 0.149 0.000 2.924 114 T HA 0.723 5.074 4.350 0.002 0.000 0.291 114 T C -0.728 174.000 174.700 0.047 0.000 1.045 114 T CA -0.775 61.420 62.100 0.158 0.000 1.015 114 T CB 2.268 71.320 68.868 0.308 0.000 1.103 114 T HN 0.714 nan 8.240 nan 0.000 0.496 115 D N 0.032 120.481 120.400 0.083 0.000 2.589 115 D HA 0.154 4.795 4.640 0.002 0.000 0.268 115 D C 1.532 177.913 176.300 0.135 0.000 1.182 115 D CA -0.638 53.403 54.000 0.069 0.000 1.087 115 D CB 0.187 41.115 40.800 0.212 0.000 1.186 115 D HN 0.719 nan 8.370 nan 0.000 0.620 116 Q N -1.258 118.585 119.800 0.072 0.000 2.364 116 Q HA -0.159 4.182 4.340 0.002 0.000 0.209 116 Q C 0.649 176.566 176.000 -0.138 0.000 0.977 116 Q CA 1.336 57.073 55.803 -0.110 0.000 0.885 116 Q CB -0.539 28.028 28.738 -0.285 0.000 0.941 116 Q HN 0.541 nan 8.270 nan 0.000 0.464 117 Y N -0.198 120.304 120.300 0.337 0.000 2.467 117 Y HA 0.267 4.818 4.550 0.002 0.000 0.250 117 Y C 0.566 176.765 175.900 0.498 0.000 1.155 117 Y CA -0.465 57.906 58.100 0.452 0.000 1.249 117 Y CB 1.049 39.861 38.460 0.586 0.000 1.146 117 Y HN -0.109 nan 8.280 nan 0.000 0.524 118 V N -0.209 120.002 119.914 0.495 0.000 5.083 118 V HA -0.314 3.807 4.120 0.002 0.000 0.286 118 V C -0.283 176.046 176.094 0.392 0.000 0.428 118 V CA 0.469 63.042 62.300 0.454 0.000 0.750 118 V CB -2.258 29.913 31.823 0.581 0.000 0.642 118 V HN 0.469 nan 8.190 nan 0.000 1.362 119 N N 0.654 119.586 118.700 0.388 0.000 2.529 119 N HA 0.557 5.298 4.740 0.002 0.000 0.278 119 N C 0.029 175.652 175.510 0.188 0.000 1.146 119 N CA -0.312 52.922 53.050 0.307 0.000 0.980 119 N CB 1.180 39.880 38.487 0.356 0.000 1.124 119 N HN 0.583 nan 8.380 nan 0.000 0.458 120 I N 3.681 124.324 120.570 0.122 0.000 2.379 120 I HA 0.038 4.209 4.170 0.002 0.000 0.290 120 I C 1.253 177.354 176.117 -0.028 0.000 1.063 120 I CA -0.314 61.013 61.300 0.043 0.000 1.351 120 I CB 0.556 38.519 38.000 -0.062 0.000 1.410 120 I HN 0.382 nan 8.210 nan 0.000 0.505 121 I N 4.946 125.494 120.570 -0.036 0.000 2.585 121 I HA 0.238 4.409 4.170 0.002 0.000 0.254 121 I C 1.087 177.147 176.117 -0.096 0.000 1.129 121 I CA 0.660 61.902 61.300 -0.097 0.000 1.455 121 I CB -0.823 37.083 38.000 -0.157 0.000 1.111 121 I HN 0.634 nan 8.210 nan 0.000 0.433 122 A N 0.055 122.847 122.820 -0.046 0.000 2.604 122 A HA 0.861 5.182 4.320 0.002 0.000 0.295 122 A C -1.432 176.165 177.584 0.022 0.000 1.067 122 A CA 0.017 52.036 52.037 -0.030 0.000 0.683 122 A CB 1.547 20.524 19.000 -0.039 0.000 1.281 122 A HN 0.187 nan 8.150 nan 0.000 0.407 123 A N 1.305 124.131 122.820 0.010 0.000 2.574 123 A HA 0.716 5.038 4.320 0.002 0.000 0.297 123 A C -0.479 177.107 177.584 0.003 0.000 1.062 123 A CA -0.433 51.626 52.037 0.037 0.000 0.686 123 A CB 0.944 19.939 19.000 -0.008 0.000 1.285 123 A HN 1.680 nan 8.150 nan 0.000 0.403 127 T N 2.527 117.070 114.554 -0.019 0.000 2.674 127 T HA -0.061 4.290 4.350 0.002 0.000 0.265 127 T C 1.928 176.762 174.700 0.224 0.000 1.039 127 T CA 1.548 63.712 62.100 0.107 0.000 1.150 127 T CB -0.034 68.880 68.868 0.077 0.000 0.864 127 T HN 0.114 nan 8.240 nan 0.000 0.427 128 I N 1.288 121.921 120.570 0.105 0.000 2.163 128 I HA -0.118 4.053 4.170 0.002 0.000 0.243 128 I C 2.535 178.729 176.117 0.128 0.000 1.085 128 I CA 1.441 62.793 61.300 0.086 0.000 1.347 128 I CB -1.088 36.928 38.000 0.027 0.000 1.044 128 I HN 0.184 nan 8.210 nan 0.000 0.408 129 R N -0.038 120.531 120.500 0.115 0.000 2.073 129 R HA -0.114 4.228 4.340 0.002 0.000 0.229 129 R C 2.252 178.663 176.300 0.186 0.000 1.120 129 R CA 0.909 57.086 56.100 0.127 0.000 0.967 129 R CB -1.150 29.205 30.300 0.091 0.000 0.862 129 R HN 0.285 nan 8.270 nan 0.000 0.436 130 F N 0.900 120.857 119.950 0.012 0.000 2.095 130 F HA -0.191 4.336 4.527 0.001 0.000 0.298 130 F C 1.719 177.559 175.800 0.067 0.000 1.104 130 F CA 1.454 59.422 58.000 -0.054 0.000 1.232 130 F CB -0.362 38.453 39.000 -0.308 0.000 0.987 130 F HN -0.141 nan 8.300 nan 0.000 0.475 131 F N 0.376 120.408 119.950 0.136 0.000 2.710 131 F HA 0.076 4.605 4.527 0.003 0.000 0.298 131 F C 1.085 176.994 175.800 0.181 0.000 1.137 131 F CA 0.808 58.891 58.000 0.139 0.000 1.444 131 F CB -1.071 38.001 39.000 0.120 0.000 1.111 131 F HN 0.055 nan 8.300 nan 0.000 0.580 132 N N 1.360 120.213 118.700 0.254 0.000 2.714 132 N HA -0.253 4.488 4.740 0.002 0.000 0.253 132 N C -0.497 175.133 175.510 0.201 0.000 1.024 132 N CA 0.168 53.335 53.050 0.196 0.000 0.726 132 N CB -1.379 37.206 38.487 0.163 0.000 0.908 132 N HN 0.299 nan 8.380 nan 0.000 0.542 133 I N 1.149 121.775 120.570 0.092 0.000 2.396 133 I HA 0.205 4.376 4.170 0.002 0.000 0.289 133 I C -1.129 174.987 176.117 -0.001 0.000 1.056 133 I CA -1.622 59.643 61.300 -0.057 0.000 1.365 133 I CB 0.557 38.404 38.000 -0.256 0.000 1.407 133 I HN 0.236 nan 8.210 nan 0.000 0.509 137 L N 1.784 122.974 121.223 -0.055 0.000 2.093 137 L HA 0.095 4.436 4.340 0.002 0.000 0.208 137 L C 2.595 179.383 176.870 -0.136 0.000 1.085 137 L CA 1.545 56.330 54.840 -0.093 0.000 0.755 137 L CB -0.321 41.683 42.059 -0.091 0.000 0.904 137 L HN 0.207 nan 8.230 nan 0.000 0.435 138 I N -1.020 119.490 120.570 -0.100 0.000 2.252 138 I HA -0.206 3.965 4.170 0.002 0.000 0.245 138 I C 2.229 178.307 176.117 -0.066 0.000 1.102 138 I CA 0.841 62.094 61.300 -0.077 0.000 1.385 138 I CB -0.255 37.736 38.000 -0.015 0.000 1.064 138 I HN 0.229 nan 8.210 nan 0.000 0.414 139 E N 0.210 120.382 120.200 -0.046 0.000 2.204 139 E HA -0.151 4.200 4.350 0.002 0.000 0.194 139 E C 2.058 178.623 176.600 -0.059 0.000 0.989 139 E CA 1.726 58.108 56.400 -0.029 0.000 0.824 139 E CB -0.350 29.339 29.700 -0.017 0.000 0.756 139 E HN 0.561 nan 8.360 nan 0.000 0.477 140 T N -2.875 111.619 114.554 -0.099 0.000 3.069 140 T HA 0.416 4.767 4.350 0.002 0.000 0.252 140 T C 1.824 176.405 174.700 -0.200 0.000 1.053 140 T CA 0.434 62.466 62.100 -0.114 0.000 0.964 140 T CB 0.425 69.241 68.868 -0.088 0.000 1.005 140 T HN 0.056 nan 8.240 nan 0.000 0.532 141 A N 2.917 125.538 122.820 -0.332 0.000 1.972 141 A HA 0.143 4.464 4.320 0.002 0.000 0.219 141 A C 0.068 177.322 177.584 -0.550 0.000 1.169 141 A CA 0.882 52.546 52.037 -0.622 0.000 0.635 141 A CB -1.481 16.822 19.000 -1.160 0.000 0.810 141 A HN 0.476 nan 8.150 nan 0.000 0.446 142 P HA -0.075 nan 4.420 nan 0.000 0.225 142 P C 1.000 178.281 177.300 -0.031 0.000 1.148 142 P CA 0.702 63.797 63.100 -0.009 0.000 0.779 142 P CB -0.126 31.618 31.700 0.074 0.000 0.780 143 L N -2.268 118.907 121.223 -0.079 0.000 2.552 143 L HA 0.056 4.397 4.340 0.002 0.000 0.227 143 L C 0.801 177.639 176.870 -0.053 0.000 1.146 143 L CA 0.343 55.152 54.840 -0.052 0.000 0.858 143 L CB -0.423 41.603 42.059 -0.055 0.000 0.969 143 L HN -0.039 nan 8.230 nan 0.000 0.451 144 L N -0.798 120.367 121.223 -0.096 0.000 2.365 144 L HA 0.333 4.674 4.340 0.002 0.000 0.273 144 L C -1.616 175.248 176.870 -0.011 0.000 1.000 144 L CA -1.730 53.059 54.840 -0.084 0.000 0.819 144 L CB 1.652 43.540 42.059 -0.285 0.000 1.284 144 L HN -0.287 nan 8.230 nan 0.000 0.418 145 P HA -0.164 nan 4.420 nan 0.000 0.218 145 P C 0.754 178.182 177.300 0.213 0.000 1.148 145 P CA 1.303 64.511 63.100 0.180 0.000 0.822 145 P CB -0.008 31.748 31.700 0.094 0.000 0.784 146 H N -2.867 116.188 119.070 -0.025 0.000 2.542 146 H HA 0.358 4.915 4.556 0.002 0.000 0.283 146 H C 1.683 177.011 175.328 -0.000 0.000 1.059 146 H CA 0.450 56.483 56.048 -0.025 0.000 1.162 146 H CB -0.910 28.780 29.762 -0.121 0.000 1.539 146 H HN -0.021 nan 8.280 nan 0.000 0.543 147 G N 0.983 109.562 108.800 -0.368 0.000 2.503 147 G HA2 -0.320 3.641 3.960 0.002 0.000 0.221 147 G HA3 -0.320 3.641 3.960 0.002 0.000 0.221 147 G C 0.645 175.292 174.900 -0.421 0.000 1.131 147 G CA 0.856 45.666 45.100 -0.484 0.000 0.756 147 G HN 0.466 nan 8.290 nan 0.000 0.572 148 Y N 0.046 120.305 120.300 -0.069 0.000 2.555 148 Y HA 0.318 4.869 4.550 0.002 0.000 0.259 148 Y C 1.060 176.945 175.900 -0.025 0.000 1.179 148 Y CA -1.117 56.950 58.100 -0.054 0.000 1.230 148 Y CB 0.013 38.467 38.460 -0.010 0.000 1.146 148 Y HN 0.054 nan 8.280 nan 0.000 0.526 149 N N 1.432 120.206 118.700 0.123 0.000 2.518 149 N HA 0.059 4.800 4.740 0.002 0.000 0.266 149 N C 0.096 175.623 175.510 0.028 0.000 1.196 149 N CA 0.012 53.140 53.050 0.131 0.000 0.947 149 N CB 0.804 39.374 38.487 0.138 0.000 1.098 149 N HN 0.296 nan 8.380 nan 0.000 0.450 153 V N 1.231 121.037 119.914 -0.180 0.000 2.270 153 V HA -0.166 3.955 4.120 0.002 0.000 0.245 153 V C 2.239 178.209 176.094 -0.206 0.000 1.043 153 V CA 2.102 64.247 62.300 -0.259 0.000 1.014 153 V CB -0.240 31.292 31.823 -0.485 0.000 0.645 153 V HN 0.146 nan 8.190 nan 0.000 0.447 154 V N -1.064 118.669 119.914 -0.301 0.000 2.379 154 V HA -0.149 3.972 4.120 0.002 0.000 0.245 154 V C 1.966 177.948 176.094 -0.187 0.000 1.044 154 V CA 2.091 64.183 62.300 -0.348 0.000 1.036 154 V CB -0.568 30.956 31.823 -0.500 0.000 0.664 154 V HN 0.502 nan 8.190 nan 0.000 0.453 155 F N 0.041 120.065 119.950 0.122 0.000 2.720 155 F HA 0.463 4.991 4.527 0.003 0.000 0.301 155 F C 1.673 177.372 175.800 -0.168 0.000 1.103 155 F CA -0.050 58.050 58.000 0.166 0.000 1.291 155 F CB -0.491 38.700 39.000 0.318 0.000 1.086 155 F HN 0.132 nan 8.300 nan 0.000 0.592 156 G N 0.219 108.803 108.800 -0.361 0.000 2.664 156 G HA2 0.260 4.221 3.960 0.002 0.000 0.242 156 G HA3 0.260 4.221 3.960 0.002 0.000 0.242 156 G C 1.033 175.705 174.900 -0.381 0.000 1.225 156 G CA 0.337 44.870 45.100 -0.947 0.000 0.849 156 G HN 0.250 nan 8.290 nan 0.000 0.581 157 T N -2.076 112.324 114.554 -0.257 0.000 3.057 157 T HA 0.053 4.404 4.350 0.002 0.000 0.254 157 T C 1.662 176.348 174.700 -0.023 0.000 1.094 157 T CA 1.075 63.153 62.100 -0.038 0.000 1.088 157 T CB 0.085 69.013 68.868 0.100 0.000 0.934 157 T HN 0.471 nan 8.240 nan 0.000 0.497 158 E N 0.527 120.719 120.200 -0.013 0.000 2.107 158 E HA 0.096 4.447 4.350 0.002 0.000 0.191 158 E C 0.037 176.670 176.600 0.055 0.000 0.982 158 E CA 0.612 57.024 56.400 0.020 0.000 0.809 158 E CB -0.137 29.573 29.700 0.018 0.000 0.756 158 E HN 0.724 nan 8.360 nan 0.000 0.459 159 Y N 0.705 120.947 120.300 -0.096 0.000 2.341 159 Y HA 0.309 4.860 4.550 0.002 0.000 0.338 159 Y C -1.065 174.792 175.900 -0.072 0.000 0.965 159 Y CA -1.558 56.497 58.100 -0.075 0.000 1.108 159 Y CB 1.409 39.818 38.460 -0.084 0.000 1.180 159 Y HN -0.254 nan 8.280 nan 0.000 0.458 160 D N 5.965 126.020 120.400 -0.574 0.000 2.522 160 D HA 0.018 4.659 4.640 0.002 0.000 0.218 160 D C 0.447 176.385 176.300 -0.604 0.000 1.149 160 D CA 0.096 53.807 54.000 -0.483 0.000 0.981 160 D CB -0.336 40.249 40.800 -0.359 0.000 1.041 160 D HN 0.634 nan 8.370 nan 0.000 0.518 161 F N 2.938 122.538 119.950 -0.584 0.000 2.259 161 F HA 0.010 4.539 4.527 0.003 0.000 0.298 161 F C 2.196 177.810 175.800 -0.310 0.000 1.088 161 F CA 0.954 58.759 58.000 -0.324 0.000 1.358 161 F CB 0.095 39.092 39.000 -0.004 0.000 1.040 161 F HN 0.268 nan 8.300 nan 0.000 0.505 162 R N 0.372 120.507 120.500 -0.608 0.000 2.117 162 R HA -0.213 4.128 4.340 0.002 0.000 0.243 162 R C 2.532 178.516 176.300 -0.527 0.000 1.143 162 R CA 1.735 57.320 56.100 -0.857 0.000 0.968 162 R CB -0.435 29.051 30.300 -1.356 0.000 0.863 162 R HN 0.235 nan 8.270 nan 0.000 0.444 163 R N -0.030 120.200 120.500 -0.450 0.000 2.096 163 R HA -0.103 4.238 4.340 0.002 0.000 0.235 163 R C 2.044 178.133 176.300 -0.351 0.000 1.127 163 R CA 1.593 57.486 56.100 -0.345 0.000 0.968 163 R CB -0.077 30.037 30.300 -0.310 0.000 0.861 163 R HN 0.168 nan 8.270 nan 0.000 0.440 164 V N 0.423 120.083 119.914 -0.423 0.000 2.270 164 V HA -0.201 3.920 4.120 0.002 0.000 0.245 164 V C 2.200 178.043 176.094 -0.418 0.000 1.043 164 V CA 1.879 63.914 62.300 -0.443 0.000 1.014 164 V CB -0.076 31.579 31.823 -0.281 0.000 0.645 164 V HN 0.416 nan 8.190 nan 0.000 0.447 165 V N -1.908 117.657 119.914 -0.581 0.000 3.541 165 V HA 0.472 4.593 4.120 0.002 0.000 0.267 165 V C 1.452 177.392 176.094 -0.257 0.000 1.213 165 V CA 0.668 62.563 62.300 -0.675 0.000 1.149 165 V CB -0.920 30.487 31.823 -0.694 0.000 0.822 165 V HN 0.651 nan 8.190 nan 0.000 0.462 166 G N 2.014 110.711 108.800 -0.172 0.000 2.651 166 G HA2 -0.401 3.560 3.960 0.002 0.000 0.315 166 G HA3 -0.401 3.560 3.960 0.002 0.000 0.315 166 G C 0.536 175.449 174.900 0.021 0.000 1.258 166 G CA 1.839 46.902 45.100 -0.063 0.000 1.002 166 G HN 1.394 nan 8.290 nan 0.000 0.551 170 D N 1.663 121.986 120.400 -0.129 0.000 2.116 170 D HA -0.237 4.404 4.640 0.002 0.000 0.193 170 D C 1.614 177.840 176.300 -0.124 0.000 0.998 170 D CA 2.183 56.123 54.000 -0.100 0.000 0.836 170 D CB -0.308 40.569 40.800 0.128 0.000 0.951 170 D HN 0.405 nan 8.370 nan 0.000 0.449 171 E N -0.425 119.753 120.200 -0.037 0.000 2.031 171 E HA -0.136 4.216 4.350 0.002 0.000 0.193 171 E C 2.345 178.894 176.600 -0.085 0.000 0.994 171 E CA 0.878 57.308 56.400 0.051 0.000 0.800 171 E CB 0.153 29.962 29.700 0.182 0.000 0.752 171 E HN 0.122 nan 8.360 nan 0.000 0.447 172 V N 1.062 120.832 119.914 -0.240 0.000 2.343 172 V HA -0.268 3.853 4.120 0.002 0.000 0.247 172 V C 2.320 178.149 176.094 -0.442 0.000 1.051 172 V CA 1.855 63.892 62.300 -0.438 0.000 1.036 172 V CB -0.684 31.046 31.823 -0.154 0.000 0.654 172 V HN 0.341 nan 8.190 nan 0.000 0.451 173 A N -0.244 122.097 122.820 -0.799 0.000 1.930 173 A HA -0.188 4.133 4.320 0.002 0.000 0.217 173 A C 2.384 179.700 177.584 -0.446 0.000 1.175 173 A CA 1.562 52.949 52.037 -1.083 0.000 0.627 173 A CB -0.459 17.084 19.000 -2.429 0.000 0.815 173 A HN 0.488 nan 8.150 nan 0.000 0.443 174 R N -1.562 118.801 120.500 -0.228 0.000 2.073 174 R HA -0.175 4.166 4.340 0.002 0.000 0.234 174 R C 2.278 178.606 176.300 0.046 0.000 1.134 174 R CA 1.774 57.910 56.100 0.062 0.000 0.952 174 R CB -0.586 29.784 30.300 0.117 0.000 0.850 174 R HN 0.821 nan 8.270 nan 0.000 0.433 175 H N 0.878 119.894 119.070 -0.089 0.000 2.293 175 H HA 0.013 4.570 4.556 0.002 0.000 0.300 175 H C 0.813 176.138 175.328 -0.005 0.000 1.082 175 H CA 1.194 57.204 56.048 -0.063 0.000 1.308 175 H CB -0.078 29.524 29.762 -0.265 0.000 1.375 175 H HN 0.041 nan 8.280 nan 0.000 0.495 179 L N 0.878 122.073 121.223 -0.048 0.000 1.976 179 L HA -0.145 4.196 4.340 0.002 0.000 0.209 179 L C 2.276 179.232 176.870 0.143 0.000 1.071 179 L CA 1.915 56.758 54.840 0.005 0.000 0.746 179 L CB -0.342 41.691 42.059 -0.043 0.000 0.890 179 L HN 0.213 nan 8.230 nan 0.000 0.432 180 F N 0.759 120.773 119.950 0.108 0.000 2.091 180 F HA -0.270 4.258 4.527 0.002 0.000 0.299 180 F C 2.713 178.634 175.800 0.201 0.000 1.103 180 F CA 1.709 59.841 58.000 0.220 0.000 1.228 180 F CB -0.265 38.934 39.000 0.331 0.000 0.984 180 F HN -0.081 nan 8.300 nan 0.000 0.477 181 R N -0.277 120.274 120.500 0.084 0.000 2.092 181 R HA -0.047 4.294 4.340 0.002 0.000 0.231 181 R C 2.380 178.599 176.300 -0.134 0.000 1.119 181 R CA 1.070 57.112 56.100 -0.097 0.000 0.970 181 R CB -0.686 29.514 30.300 -0.166 0.000 0.864 181 R HN 0.397 nan 8.270 nan 0.000 0.440 182 A N 0.956 123.732 122.820 -0.073 0.000 1.898 182 A HA -0.049 4.272 4.320 0.002 0.000 0.214 182 A C 2.086 179.635 177.584 -0.057 0.000 1.183 182 A CA 0.825 52.827 52.037 -0.058 0.000 0.622 182 A CB -0.262 18.723 19.000 -0.024 0.000 0.824 182 A HN 0.124 nan 8.150 nan 0.000 0.444 183 I N 0.683 121.226 120.570 -0.045 0.000 2.202 183 I HA -0.229 3.942 4.170 0.002 0.000 0.242 183 I C 2.793 178.848 176.117 -0.103 0.000 1.091 183 I CA 1.677 62.957 61.300 -0.033 0.000 1.368 183 I CB -0.177 37.846 38.000 0.038 0.000 1.058 183 I HN 0.484 nan 8.210 nan 0.000 0.410 184 S N 1.010 116.579 115.700 -0.219 0.000 2.481 184 S HA -0.085 4.386 4.470 0.002 0.000 0.231 184 S C 2.086 176.460 174.600 -0.377 0.000 0.996 184 S CA 0.199 58.187 58.200 -0.354 0.000 0.942 184 S CB -0.508 62.323 63.200 -0.616 0.000 0.768 184 S HN 0.371 nan 8.310 nan 0.000 0.520 185 L N 1.991 123.070 121.223 -0.241 0.000 2.034 185 L HA -0.171 4.170 4.340 0.002 0.000 0.217 185 L C 2.552 179.353 176.870 -0.116 0.000 1.077 185 L CA 2.050 56.791 54.840 -0.164 0.000 0.769 185 L CB -0.871 41.149 42.059 -0.064 0.000 0.890 185 L HN 0.429 nan 8.230 nan 0.000 0.435 186 R N -0.878 119.578 120.500 -0.073 0.000 2.189 186 R HA -0.067 4.274 4.340 0.002 0.000 0.218 186 R C 1.593 177.864 176.300 -0.049 0.000 1.074 186 R CA 1.273 57.360 56.100 -0.021 0.000 0.991 186 R CB -0.058 30.254 30.300 0.019 0.000 0.883 186 R HN 0.530 nan 8.270 nan 0.000 0.457 187 V N -1.996 117.847 119.914 -0.119 0.000 3.177 187 V HA 0.231 4.352 4.120 0.002 0.000 0.342 187 V C 1.283 177.309 176.094 -0.114 0.000 1.379 187 V CA -0.170 62.099 62.300 -0.053 0.000 1.191 187 V CB 0.339 32.140 31.823 -0.037 0.000 1.167 187 V HN 0.025 nan 8.190 nan 0.000 0.471 188 R N 1.661 122.003 120.500 -0.264 0.000 2.148 188 R HA 0.164 4.505 4.340 0.002 0.000 0.227 188 R C 2.065 178.369 176.300 0.006 0.000 1.103 188 R CA 1.400 57.291 56.100 -0.348 0.000 0.983 188 R CB -0.574 29.560 30.300 -0.276 0.000 0.874 188 R HN 0.656 nan 8.270 nan 0.000 0.451 189 A N 0.970 123.814 122.820 0.039 0.000 2.208 189 A HA -0.004 4.317 4.320 0.002 0.000 0.209 189 A C -0.073 177.590 177.584 0.132 0.000 1.161 189 A CA -0.068 52.017 52.037 0.081 0.000 0.782 189 A CB 0.002 19.029 19.000 0.044 0.000 0.816 189 A HN 0.063 nan 8.150 nan 0.000 0.477 190 D N 0.134 120.652 120.400 0.197 0.000 2.458 190 D HA 0.325 4.966 4.640 0.002 0.000 0.243 190 D C 1.576 178.008 176.300 0.221 0.000 1.146 190 D CA 0.896 55.047 54.000 0.250 0.000 0.877 190 D CB 1.107 42.158 40.800 0.419 0.000 1.176 190 D HN 0.128 nan 8.370 nan 0.000 0.461 191 G N 1.915 110.808 108.800 0.155 0.000 2.469 191 G HA2 -0.355 3.607 3.960 0.002 0.000 0.219 191 G HA3 -0.355 3.607 3.960 0.002 0.000 0.219 191 G C 1.394 176.334 174.900 0.068 0.000 1.150 191 G CA 0.679 45.838 45.100 0.097 0.000 0.763 191 G HN 0.591 nan 8.290 nan 0.000 0.561 192 Y N 0.492 120.780 120.300 -0.019 0.000 2.181 192 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 192 Y C 2.274 178.076 175.900 -0.164 0.000 1.146 192 Y CA 1.438 59.449 58.100 -0.149 0.000 1.164 192 Y CB -0.520 37.752 38.460 -0.314 0.000 0.982 192 Y HN 0.185 nan 8.280 nan 0.000 0.515 193 F N -0.268 119.533 119.950 -0.248 0.000 2.134 193 F HA -0.203 4.325 4.527 0.002 0.000 0.299 193 F C 2.158 177.846 175.800 -0.186 0.000 1.097 193 F CA 1.865 59.762 58.000 -0.172 0.000 1.264 193 F CB -0.701 38.391 39.000 0.154 0.000 1.001 193 F HN -0.101 nan 8.300 nan 0.000 0.479 194 V N 0.407 120.285 119.914 -0.060 0.000 2.287 194 V HA -0.329 3.792 4.120 0.002 0.000 0.248 194 V C 2.351 178.264 176.094 -0.302 0.000 1.053 194 V CA 2.275 64.505 62.300 -0.116 0.000 1.027 194 V CB -0.849 30.971 31.823 -0.004 0.000 0.646 194 V HN 0.371 nan 8.190 nan 0.000 0.447 195 E N 0.391 120.399 120.200 -0.320 0.000 2.077 195 E HA -0.223 4.128 4.350 0.002 0.000 0.193 195 E C 1.952 178.262 176.600 -0.483 0.000 0.989 195 E CA 1.488 57.686 56.400 -0.336 0.000 0.800 195 E CB -0.463 29.088 29.700 -0.248 0.000 0.746 195 E HN 0.432 nan 8.360 nan 0.000 0.452 196 L N 0.071 120.867 121.223 -0.713 0.000 2.012 196 L HA -0.099 4.242 4.340 0.002 0.000 0.210 196 L C 2.244 178.703 176.870 -0.685 0.000 1.073 196 L CA 1.794 56.206 54.840 -0.713 0.000 0.748 196 L CB -0.913 40.620 42.059 -0.877 0.000 0.891 196 L HN 0.374 nan 8.230 nan 0.000 0.431 197 L N -0.073 120.650 121.223 -0.833 0.000 2.046 197 L HA -0.231 4.110 4.340 0.002 0.000 0.208 197 L C 2.161 178.663 176.870 -0.613 0.000 1.077 197 L CA 2.297 56.695 54.840 -0.737 0.000 0.747 197 L CB -1.016 40.628 42.059 -0.691 0.000 0.896 197 L HN 0.555 nan 8.230 nan 0.000 0.432 198 D N -1.203 118.897 120.400 -0.500 0.000 2.144 198 D HA -0.210 4.431 4.640 0.002 0.000 0.199 198 D C 1.867 177.871 176.300 -0.493 0.000 0.984 198 D CA 1.331 55.081 54.000 -0.418 0.000 0.834 198 D CB -0.019 40.591 40.800 -0.316 0.000 0.955 198 D HN 0.412 nan 8.370 nan 0.000 0.465 199 N N -0.357 117.988 118.700 -0.592 0.000 2.216 199 N HA -0.030 4.711 4.740 0.002 0.000 0.183 199 N C 0.734 175.652 175.510 -0.986 0.000 1.017 199 N CA 0.274 52.836 53.050 -0.813 0.000 0.861 199 N CB 0.122 38.024 38.487 -0.974 0.000 0.986 199 N HN 0.272 nan 8.380 nan 0.000 0.428 203 Y N 2.031 122.300 120.300 -0.052 0.000 2.404 203 Y HA 0.328 4.879 4.550 0.002 0.000 0.344 203 Y C 1.727 177.713 175.900 0.144 0.000 0.995 203 Y CA -0.165 57.976 58.100 0.068 0.000 1.201 203 Y CB 0.602 39.138 38.460 0.127 0.000 1.151 203 Y HN 0.001 nan 8.280 nan 0.000 0.517 204 R N 1.377 122.046 120.500 0.282 0.000 2.096 204 R HA -0.210 4.131 4.340 0.002 0.000 0.240 204 R C 1.269 177.750 176.300 0.301 0.000 1.139 204 R CA 1.889 58.123 56.100 0.224 0.000 0.952 204 R CB 0.268 30.672 30.300 0.174 0.000 0.854 204 R HN 0.695 nan 8.270 nan 0.000 0.436 205 E N -0.278 120.174 120.200 0.420 0.000 2.152 205 E HA -0.161 4.190 4.350 0.002 0.000 0.192 205 E C 1.592 178.537 176.600 0.574 0.000 0.983 205 E CA 0.704 57.474 56.400 0.617 0.000 0.818 205 E CB -0.364 29.814 29.700 0.797 0.000 0.758 205 E HN 0.330 nan 8.360 nan 0.000 0.467 206 F N 2.253 122.335 119.950 0.218 0.000 2.075 206 F HA -0.197 4.331 4.527 0.001 0.000 0.297 206 F C 2.370 178.131 175.800 -0.065 0.000 1.113 206 F CA 1.786 59.613 58.000 -0.287 0.000 1.218 206 F CB -0.008 38.906 39.000 -0.143 0.000 0.984 206 F HN -0.108 nan 8.300 nan 0.000 0.472 207 K N 0.241 120.786 120.400 0.241 0.000 2.063 207 K HA -0.270 4.051 4.320 0.002 0.000 0.208 207 K C 2.499 179.163 176.600 0.107 0.000 1.048 207 K CA 1.685 58.064 56.287 0.154 0.000 0.928 207 K CB -0.321 32.253 32.500 0.123 0.000 0.713 207 K HN 0.238 nan 8.250 nan 0.000 0.442 208 R N -0.521 120.048 120.500 0.115 0.000 2.080 208 R HA -0.145 4.196 4.340 0.002 0.000 0.236 208 R C 2.181 178.423 176.300 -0.097 0.000 1.137 208 R CA 1.965 58.081 56.100 0.026 0.000 0.943 208 R CB -0.276 30.058 30.300 0.057 0.000 0.846 208 R HN 0.175 nan 8.270 nan 0.000 0.431 209 F N -0.632 119.278 119.950 -0.067 0.000 2.293 209 F HA -0.158 4.370 4.527 0.002 0.000 0.297 209 F C 2.217 177.906 175.800 -0.184 0.000 1.089 209 F CA 0.789 58.712 58.000 -0.128 0.000 1.377 209 F CB -0.430 38.486 39.000 -0.141 0.000 1.051 209 F HN 0.262 nan 8.300 nan 0.000 0.511 210 W N 1.905 123.016 121.300 -0.316 0.000 2.355 210 W HA -0.189 4.472 4.660 0.001 0.000 0.309 210 W C 1.599 178.044 176.519 -0.124 0.000 1.206 210 W CA 1.959 59.120 57.345 -0.307 0.000 1.284 210 W CB -0.508 28.709 29.460 -0.405 0.000 1.145 210 W HN 0.120 nan 8.180 nan 0.000 0.502 211 E N -0.148 120.136 120.200 0.141 0.000 2.338 211 E HA -0.163 4.188 4.350 0.002 0.000 0.197 211 E C 2.145 178.786 176.600 0.069 0.000 1.007 211 E CA 0.809 57.270 56.400 0.102 0.000 0.849 211 E CB -0.091 29.680 29.700 0.119 0.000 0.774 211 E HN 0.307 nan 8.360 nan 0.000 0.506 212 R N 0.050 120.527 120.500 -0.038 0.000 2.223 212 R HA 0.147 4.488 4.340 0.002 0.000 0.198 212 R C 2.256 178.466 176.300 -0.149 0.000 0.984 212 R CA 0.584 56.611 56.100 -0.120 0.000 1.018 212 R CB 0.063 30.238 30.300 -0.208 0.000 0.945 212 R HN 0.043 nan 8.270 nan 0.000 0.479 213 A N 2.076 124.829 122.820 -0.112 0.000 1.927 213 A HA -0.253 4.068 4.320 0.002 0.000 0.220 213 A C 1.907 179.424 177.584 -0.111 0.000 1.185 213 A CA 1.994 53.956 52.037 -0.124 0.000 0.639 213 A CB -0.905 17.959 19.000 -0.226 0.000 0.820 213 A HN 0.549 nan 8.150 nan 0.000 0.451 214 H N -0.495 118.469 119.070 -0.176 0.000 2.521 214 H HA 0.060 4.617 4.556 0.002 0.000 0.286 214 H C 1.601 176.886 175.328 -0.072 0.000 1.034 214 H CA 1.311 57.283 56.048 -0.127 0.000 1.278 214 H CB -0.660 29.028 29.762 -0.123 0.000 1.386 214 H HN 0.475 nan 8.280 nan 0.000 0.567 215 L N 0.721 121.574 121.223 -0.617 0.000 2.395 215 L HA -0.001 4.340 4.340 0.002 0.000 0.218 215 L C 0.599 177.358 176.870 -0.185 0.000 1.130 215 L CA 0.309 54.892 54.840 -0.428 0.000 0.826 215 L CB -0.132 41.679 42.059 -0.412 0.000 0.941 215 L HN 0.060 nan 8.230 nan 0.000 0.451 216 E N 0.819 120.940 120.200 -0.131 0.000 2.366 216 E HA -0.008 4.343 4.350 0.002 0.000 0.266 216 E C 1.179 177.758 176.600 -0.034 0.000 1.015 216 E CA 0.339 56.704 56.400 -0.060 0.000 0.906 216 E CB 1.116 30.798 29.700 -0.031 0.000 0.979 216 E HN 0.182 nan 8.360 nan 0.000 0.443 217 T N -0.442 114.101 114.554 -0.018 0.000 3.065 217 T HA 0.098 4.449 4.350 0.002 0.000 0.252 217 T C 0.470 175.178 174.700 0.013 0.000 1.099 217 T CA 0.038 62.137 62.100 -0.001 0.000 1.063 217 T CB 0.340 69.207 68.868 -0.002 0.000 0.948 217 T HN 0.224 nan 8.240 nan 0.000 0.506 218 E N 1.518 121.729 120.200 0.017 0.000 2.171 218 E HA 0.464 4.815 4.350 0.002 0.000 0.271 218 E C -1.495 175.132 176.600 0.044 0.000 0.916 218 E CA -0.761 55.657 56.400 0.031 0.000 0.774 218 E CB 1.415 31.135 29.700 0.033 0.000 1.128 218 E HN 0.140 nan 8.360 nan 0.000 0.403 219 D N 1.176 121.607 120.400 0.052 0.000 2.233 219 D HA 0.145 4.786 4.640 0.002 0.000 0.240 219 D C 0.331 176.689 176.300 0.097 0.000 1.074 219 D CA -0.323 53.715 54.000 0.063 0.000 0.838 219 D CB 1.192 42.022 40.800 0.050 0.000 1.124 219 D HN 0.444 nan 8.370 nan 0.000 0.475 220 T N -0.829 113.811 114.554 0.143 0.000 3.003 220 T HA 0.030 4.381 4.350 0.002 0.000 0.261 220 T C 1.701 176.559 174.700 0.264 0.000 1.003 220 T CA 0.466 62.714 62.100 0.247 0.000 0.917 220 T CB -0.279 68.833 68.868 0.407 0.000 1.084 220 T HN 0.254 nan 8.240 nan 0.000 0.522 221 S N 2.231 118.004 115.700 0.122 0.000 2.402 221 S HA 0.040 4.512 4.470 0.002 0.000 0.233 221 S C 2.003 176.655 174.600 0.088 0.000 1.030 221 S CA 0.844 59.074 58.200 0.051 0.000 1.003 221 S CB -0.747 62.464 63.200 0.017 0.000 0.813 221 S HN 0.757 nan 8.310 nan 0.000 0.477 222 A N 0.488 123.366 122.820 0.096 0.000 2.423 222 A HA 0.463 4.784 4.320 0.002 0.000 0.246 222 A C 0.396 178.041 177.584 0.102 0.000 1.278 222 A CA -0.477 51.608 52.037 0.079 0.000 0.903 222 A CB 0.083 19.112 19.000 0.048 0.000 0.997 222 A HN 0.585 nan 8.150 nan 0.000 0.510 223 E N 0.295 120.593 120.200 0.165 0.000 2.336 223 E HA 0.293 4.644 4.350 0.002 0.000 0.267 223 E C -0.991 175.738 176.600 0.214 0.000 0.906 223 E CA -1.162 55.332 56.400 0.157 0.000 0.781 223 E CB 1.030 30.811 29.700 0.134 0.000 1.261 223 E HN 0.279 nan 8.360 nan 0.000 0.436 224 N N 0.957 119.743 118.700 0.144 0.000 2.453 224 N HA 0.125 4.866 4.740 0.002 0.000 0.253 224 N C -1.097 174.480 175.510 0.111 0.000 1.252 224 N CA 0.269 53.410 53.050 0.151 0.000 0.917 224 N CB 0.337 38.878 38.487 0.089 0.000 1.117 224 N HN 0.314 nan 8.380 nan 0.000 0.442 225 F N 1.485 121.388 119.950 -0.078 0.000 2.444 225 F HA 0.291 4.819 4.527 0.001 0.000 0.342 225 F C -0.610 175.119 175.800 -0.119 0.000 1.121 225 F CA -1.008 56.813 58.000 -0.298 0.000 0.997 225 F CB 0.795 39.351 39.000 -0.740 0.000 1.130 225 F HN 0.369 nan 8.300 nan 0.000 0.454 226 W N 8.716 129.580 121.300 -0.727 0.000 2.357 226 W HA 0.304 4.965 4.660 0.001 0.000 0.317 226 W C -1.668 174.498 176.519 -0.588 0.000 1.101 226 W CA -1.525 55.547 57.345 -0.455 0.000 1.380 226 W CB -0.151 29.104 29.460 -0.342 0.000 1.266 226 W HN 0.430 nan 8.180 nan 0.000 0.419 227 Y N 4.550 124.943 120.300 0.154 0.000 2.359 227 Y HA 0.241 4.792 4.550 0.002 0.000 0.334 227 Y C 0.686 176.626 175.900 0.065 0.000 1.058 227 Y CA 0.239 58.374 58.100 0.059 0.000 1.244 227 Y CB 0.875 39.113 38.460 -0.369 0.000 1.187 227 Y HN 0.256 nan 8.280 nan 0.000 0.510 228 Q N 4.855 124.781 119.800 0.210 0.000 2.444 228 Q HA 0.314 4.656 4.340 0.002 0.000 0.251 228 Q C -1.705 174.426 176.000 0.217 0.000 0.939 228 Q CA -0.740 55.114 55.803 0.086 0.000 0.740 228 Q CB 1.628 30.261 28.738 -0.175 0.000 1.308 228 Q HN 0.762 nan 8.270 nan 0.000 0.461 229 Y N -2.244 118.116 120.300 0.100 0.000 2.656 229 Y HA 0.559 5.111 4.550 0.002 0.000 0.334 229 Y C -0.926 175.059 175.900 0.141 0.000 1.179 229 Y CA -1.211 56.955 58.100 0.111 0.000 1.050 229 Y CB 1.018 39.564 38.460 0.143 0.000 1.308 229 Y HN 0.076 nan 8.280 nan 0.000 0.456 230 T N 3.032 117.712 114.554 0.210 0.000 2.747 230 T HA 0.111 4.462 4.350 0.002 0.000 0.301 230 T C -0.594 174.253 174.700 0.244 0.000 0.952 230 T CA -0.250 61.930 62.100 0.134 0.000 0.983 230 T CB -0.505 68.422 68.868 0.098 0.000 0.930 230 T HN 0.652 nan 8.240 nan 0.000 0.494 231 H N 6.165 125.293 119.070 0.095 0.000 2.764 231 H HA 0.091 4.648 4.556 0.001 0.000 0.341 231 H C -1.542 173.820 175.328 0.056 0.000 1.072 231 H CA -1.848 54.314 56.048 0.189 0.000 1.444 231 H CB 1.565 31.437 29.762 0.184 0.000 1.458 231 H HN 0.312 nan 8.280 nan 0.000 0.572 232 P HA -0.110 nan 4.420 nan 0.000 0.225 232 P C 1.018 178.311 177.300 -0.011 0.000 1.148 232 P CA 0.668 63.720 63.100 -0.081 0.000 0.779 232 P CB 0.637 32.230 31.700 -0.179 0.000 0.780 233 V N -2.680 117.292 119.914 0.097 0.000 3.219 233 V HA 0.025 4.147 4.120 0.002 0.000 0.240 233 V C 1.798 177.856 176.094 -0.059 0.000 1.222 233 V CA 0.774 63.027 62.300 -0.078 0.000 1.181 233 V CB -0.769 30.865 31.823 -0.315 0.000 0.941 233 V HN -0.124 nan 8.190 nan 0.000 0.471 234 Y N 1.420 121.804 120.300 0.139 0.000 2.482 234 Y HA 0.554 5.105 4.550 0.001 0.000 0.270 234 Y C 1.666 177.577 175.900 0.019 0.000 1.152 234 Y CA 0.078 58.157 58.100 -0.036 0.000 1.292 234 Y CB -0.501 37.813 38.460 -0.242 0.000 1.070 234 Y HN 0.315 nan 8.280 nan 0.000 0.528 235 G N 0.812 109.726 108.800 0.190 0.000 2.553 235 G HA2 -0.304 3.657 3.960 0.002 0.000 0.242 235 G HA3 -0.304 3.657 3.960 0.002 0.000 0.242 235 G C -0.769 174.187 174.900 0.092 0.000 1.277 235 G CA -0.456 44.714 45.100 0.117 0.000 0.910 235 G HN 0.150 nan 8.290 nan 0.000 0.576 236 L N 0.911 122.160 121.223 0.043 0.000 2.562 236 L HA 0.591 4.932 4.340 0.002 0.000 0.271 236 L C 0.406 177.263 176.870 -0.022 0.000 1.167 236 L CA 0.510 55.352 54.840 0.004 0.000 0.917 236 L CB -0.283 41.781 42.059 0.009 0.000 1.187 236 L HN 0.500 nan 8.230 nan 0.000 0.482 237 L N 4.052 125.223 121.223 -0.087 0.000 2.341 237 L HA 0.646 4.987 4.340 0.002 0.000 0.267 237 L C -0.235 176.634 176.870 -0.002 0.000 1.009 237 L CA -0.637 54.171 54.840 -0.053 0.000 0.819 237 L CB 2.046 44.086 42.059 -0.032 0.000 1.323 237 L HN 0.589 nan 8.230 nan 0.000 0.425 238 S N 1.640 117.417 115.700 0.129 0.000 2.720 238 S HA 0.685 5.156 4.470 0.002 0.000 0.278 238 S C -1.554 173.222 174.600 0.294 0.000 1.172 238 S CA -0.448 57.893 58.200 0.235 0.000 1.019 238 S CB 0.665 64.033 63.200 0.280 0.000 1.049 238 S HN 0.507 nan 8.310 nan 0.000 0.483 239 Y N 1.021 121.463 120.300 0.236 0.000 2.624 239 Y HA 0.793 5.343 4.550 0.001 0.000 0.334 239 Y C -1.366 174.617 175.900 0.138 0.000 1.155 239 Y CA -1.333 56.824 58.100 0.095 0.000 1.046 239 Y CB 0.873 39.391 38.460 0.097 0.000 1.316 239 Y HN 0.352 nan 8.280 nan 0.000 0.457 240 V N 2.720 122.729 119.914 0.157 0.000 2.495 240 V HA 0.705 4.826 4.120 0.002 0.000 0.298 240 V C -0.574 175.696 176.094 0.293 0.000 1.031 240 V CA -0.208 62.157 62.300 0.108 0.000 0.871 240 V CB 1.626 33.342 31.823 -0.178 0.000 0.988 240 V HN 1.108 nan 8.190 nan 0.000 0.432 241 S N 5.088 121.033 115.700 0.409 0.000 2.457 241 S HA 0.683 5.154 4.470 0.002 0.000 0.289 241 S C -0.248 174.554 174.600 0.336 0.000 1.163 241 S CA -0.518 57.968 58.200 0.476 0.000 1.078 241 S CB 1.263 64.879 63.200 0.693 0.000 0.987 241 S HN 0.795 nan 8.310 nan 0.000 0.482 242 S N 2.717 118.565 115.700 0.248 0.000 2.501 242 S HA 0.571 5.042 4.470 0.002 0.000 0.301 242 S C -0.410 174.208 174.600 0.030 0.000 1.096 242 S CA -0.912 57.361 58.200 0.122 0.000 1.063 242 S CB 1.229 64.469 63.200 0.067 0.000 1.042 242 S HN 0.808 nan 8.310 nan 0.000 0.494 243 R N 1.661 122.138 120.500 -0.038 0.000 2.393 243 R HA 0.497 4.838 4.340 0.002 0.000 0.315 243 R C -1.162 175.058 176.300 -0.134 0.000 0.952 243 R CA -0.212 55.758 56.100 -0.216 0.000 0.842 243 R CB 0.888 31.019 30.300 -0.282 0.000 1.163 243 R HN 0.651 nan 8.270 nan 0.000 0.450 244 S N 2.909 118.523 115.700 -0.144 0.000 2.475 244 S HA 0.288 4.760 4.470 0.002 0.000 0.298 244 S C -0.817 173.734 174.600 -0.083 0.000 1.119 244 S CA -0.638 57.514 58.200 -0.079 0.000 1.085 244 S CB 1.933 65.103 63.200 -0.050 0.000 1.028 244 S HN 0.582 nan 8.310 nan 0.000 0.489 245 Q N 1.957 121.729 119.800 -0.046 0.000 2.309 245 Q HA 0.710 5.051 4.340 0.002 0.000 0.264 245 Q C -1.174 174.820 176.000 -0.010 0.000 1.008 245 Q CA -0.795 54.988 55.803 -0.034 0.000 0.853 245 Q CB 1.236 29.961 28.738 -0.021 0.000 1.314 245 Q HN 0.802 nan 8.270 nan 0.000 0.448 246 I N 0.520 121.084 120.570 -0.010 0.000 2.533 246 I HA 0.694 4.865 4.170 0.002 0.000 0.290 246 I C -2.743 173.383 176.117 0.015 0.000 1.056 246 I CA -2.619 58.686 61.300 0.008 0.000 1.057 246 I CB 2.321 40.325 38.000 0.007 0.000 1.240 246 I HN 0.403 nan 8.210 nan 0.000 0.423 247 P HA 0.392 nan 4.420 nan 0.000 0.286 247 P C -0.699 176.542 177.300 -0.099 0.000 1.261 247 P CA -0.052 63.088 63.100 0.067 0.000 0.821 247 P CB 1.718 33.549 31.700 0.219 0.000 1.013 248 T N -1.671 112.723 114.554 -0.266 0.000 2.841 248 T HA 0.558 4.910 4.350 0.002 0.000 0.296 248 T C 0.211 174.503 174.700 -0.680 0.000 1.166 248 T CA -0.578 61.168 62.100 -0.590 0.000 1.007 248 T CB 0.764 69.606 68.868 -0.043 0.000 1.253 248 T HN 0.426 nan 8.240 nan 0.000 0.511 252 L N -1.088 120.199 121.223 0.107 0.000 2.482 252 L HA 0.799 5.140 4.340 0.002 0.000 0.273 252 L C -0.317 176.565 176.870 0.019 0.000 1.228 252 L CA -0.231 54.645 54.840 0.060 0.000 0.827 252 L CB 0.195 42.274 42.059 0.033 0.000 1.099 252 L HN 0.441 nan 8.230 nan 0.000 0.494 253 L N 1.757 122.938 121.223 -0.070 0.000 2.408 253 L HA 0.609 4.950 4.340 0.002 0.000 0.268 253 L C -0.156 176.655 176.870 -0.097 0.000 0.986 253 L CA -0.255 54.474 54.840 -0.184 0.000 0.820 253 L CB 2.110 43.962 42.059 -0.344 0.000 1.303 253 L HN 0.897 nan 8.230 nan 0.000 0.411 257 T N -0.310 114.232 114.554 -0.021 0.000 2.907 257 T HA 0.532 4.883 4.350 0.002 0.000 0.292 257 T C -1.107 173.780 174.700 0.312 0.000 1.043 257 T CA -0.855 61.257 62.100 0.020 0.000 1.003 257 T CB 2.165 71.029 68.868 -0.007 0.000 1.084 257 T HN 0.303 nan 8.240 nan 0.000 0.483 258 Y N 1.162 121.445 120.300 -0.029 0.000 2.388 258 Y HA 0.528 5.079 4.550 0.001 0.000 0.328 258 Y C -0.016 175.933 175.900 0.081 0.000 0.963 258 Y CA -2.334 55.794 58.100 0.046 0.000 1.240 258 Y CB 0.758 39.087 38.460 -0.219 0.000 1.118 258 Y HN 0.611 nan 8.280 nan 0.000 0.484 259 I N 7.251 127.991 120.570 0.284 0.000 2.315 259 I HA 0.266 4.437 4.170 0.002 0.000 0.291 259 I C -2.123 174.125 176.117 0.219 0.000 1.006 259 I CA -2.068 59.347 61.300 0.191 0.000 1.265 259 I CB 1.537 39.580 38.000 0.071 0.000 1.387 259 I HN 0.304 nan 8.210 nan 0.000 0.475 260 P HA 0.139 nan 4.420 nan 0.000 0.275 260 P C -0.251 177.033 177.300 -0.027 0.000 1.227 260 P CA -0.074 63.031 63.100 0.008 0.000 0.781 260 P CB 1.237 32.826 31.700 -0.186 0.000 0.906 261 L N 1.361 122.569 121.223 -0.025 0.000 3.267 261 L HA 0.230 4.571 4.340 0.002 0.000 0.289 261 L C 0.519 177.406 176.870 0.029 0.000 1.260 261 L CA 0.003 54.821 54.840 -0.036 0.000 1.034 261 L CB 0.392 42.371 42.059 -0.132 0.000 1.413 261 L HN 0.460 nan 8.230 nan 0.000 0.594 262 S N -3.032 112.662 115.700 -0.010 0.000 2.537 262 S HA 0.512 4.983 4.470 0.002 0.000 0.270 262 S C -2.582 171.986 174.600 -0.054 0.000 1.142 262 S CA -0.988 57.208 58.200 -0.007 0.000 0.870 262 S CB 2.191 65.400 63.200 0.014 0.000 1.112 262 S HN -0.238 nan 8.310 nan 0.000 0.466 263 P HA -0.017 nan 4.420 nan 0.000 0.216 263 P C 1.574 178.828 177.300 -0.077 0.000 1.150 263 P CA 2.019 65.088 63.100 -0.051 0.000 0.837 263 P CB -0.105 31.577 31.700 -0.030 0.000 0.786 264 A N -0.968 121.808 122.820 -0.074 0.000 1.930 264 A HA -0.147 4.174 4.320 0.002 0.000 0.217 264 A C 2.156 179.637 177.584 -0.172 0.000 1.175 264 A CA 2.227 54.211 52.037 -0.089 0.000 0.627 264 A CB -1.759 17.208 19.000 -0.054 0.000 0.815 264 A HN 0.178 nan 8.150 nan 0.000 0.443 265 T N -0.410 114.005 114.554 -0.231 0.000 2.857 265 T HA -0.093 4.258 4.350 0.002 0.000 0.266 265 T C 1.987 176.311 174.700 -0.627 0.000 1.048 265 T CA 1.765 63.573 62.100 -0.487 0.000 1.139 265 T CB -0.548 68.064 68.868 -0.426 0.000 0.874 265 T HN 0.505 nan 8.240 nan 0.000 0.455 266 T N 2.258 116.611 114.554 -0.335 0.000 2.684 266 T HA -0.131 4.221 4.350 0.002 0.000 0.267 266 T C 1.710 176.321 174.700 -0.149 0.000 1.036 266 T CA 1.436 63.413 62.100 -0.204 0.000 1.148 266 T CB -0.501 68.304 68.868 -0.105 0.000 0.863 266 T HN 0.326 nan 8.240 nan 0.000 0.436 267 D N 0.804 121.123 120.400 -0.135 0.000 2.117 267 D HA -0.029 4.613 4.640 0.002 0.000 0.198 267 D C 2.025 178.267 176.300 -0.096 0.000 0.982 267 D CA 0.469 54.416 54.000 -0.088 0.000 0.828 267 D CB -0.513 40.246 40.800 -0.068 0.000 0.967 267 D HN 0.197 nan 8.370 nan 0.000 0.464 268 L N 0.105 121.225 121.223 -0.172 0.000 1.994 268 L HA -0.152 4.189 4.340 0.002 0.000 0.208 268 L C 1.975 178.820 176.870 -0.042 0.000 1.071 268 L CA 1.638 56.372 54.840 -0.177 0.000 0.745 268 L CB -0.699 41.165 42.059 -0.324 0.000 0.892 268 L HN -0.128 nan 8.230 nan 0.000 0.431 269 F N 0.435 120.260 119.950 -0.207 0.000 2.171 269 F HA -0.066 4.462 4.527 0.002 0.000 0.300 269 F C 2.646 178.365 175.800 -0.135 0.000 1.090 269 F CA 0.715 58.591 58.000 -0.207 0.000 1.293 269 F CB -1.826 37.039 39.000 -0.226 0.000 1.013 269 F HN 0.256 nan 8.300 nan 0.000 0.486 270 A N -0.000 122.865 122.820 0.075 0.000 1.902 270 A HA -0.249 4.072 4.320 0.002 0.000 0.217 270 A C 2.363 179.952 177.584 0.009 0.000 1.181 270 A CA 1.965 54.016 52.037 0.024 0.000 0.623 270 A CB -0.793 18.209 19.000 0.002 0.000 0.818 270 A HN 0.363 nan 8.150 nan 0.000 0.443 271 K N -0.233 120.168 120.400 0.002 0.000 2.057 271 K HA -0.057 4.265 4.320 0.002 0.000 0.207 271 K C 1.829 178.431 176.600 0.003 0.000 1.049 271 K CA 1.437 57.723 56.287 -0.001 0.000 0.931 271 K CB -0.320 32.175 32.500 -0.008 0.000 0.714 271 K HN 0.467 nan 8.250 nan 0.000 0.440 272 L N 0.812 122.039 121.223 0.006 0.000 2.141 272 L HA -0.048 4.293 4.340 0.002 0.000 0.209 272 L C 1.485 178.347 176.870 -0.013 0.000 1.094 272 L CA 0.351 55.193 54.840 0.003 0.000 0.763 272 L CB -0.236 41.824 42.059 0.001 0.000 0.908 272 L HN 0.107 nan 8.230 nan 0.000 0.437 273 S N 0.652 116.341 115.700 -0.018 0.000 3.024 273 S HA 0.110 4.581 4.470 0.002 0.000 0.316 273 S C 0.327 174.915 174.600 -0.019 0.000 1.197 273 S CA -0.531 57.651 58.200 -0.030 0.000 1.097 273 S CB -0.654 62.527 63.200 -0.031 0.000 1.471 273 S HN 0.370 nan 8.310 nan 0.000 0.543 274 T N 0.656 115.200 114.554 -0.017 0.000 2.949 274 T HA 0.464 4.815 4.350 0.002 0.000 0.287 274 T C 1.692 176.382 174.700 -0.016 0.000 1.034 274 T CA -0.395 61.698 62.100 -0.012 0.000 1.018 274 T CB 1.028 69.894 68.868 -0.005 0.000 1.135 274 T HN 0.463 nan 8.240 nan 0.000 0.532 275 V N -0.249 119.657 119.914 -0.013 0.000 2.332 275 V HA -0.038 4.083 4.120 0.002 0.000 0.248 275 V C 2.975 179.061 176.094 -0.014 0.000 1.055 275 V CA 1.842 64.133 62.300 -0.015 0.000 1.038 275 V CB -2.089 29.727 31.823 -0.012 0.000 0.651 275 V HN 1.052 nan 8.190 nan 0.000 0.450 276 A N 1.098 123.912 122.820 -0.009 0.000 1.908 276 A HA -0.211 4.110 4.320 0.002 0.000 0.218 276 A C 2.018 179.597 177.584 -0.009 0.000 1.181 276 A CA 2.261 54.295 52.037 -0.006 0.000 0.627 276 A CB -0.879 18.121 19.000 -0.001 0.000 0.818 276 A HN 0.608 nan 8.150 nan 0.000 0.445 277 N N -0.408 118.285 118.700 -0.011 0.000 2.494 277 N HA -0.031 4.710 4.740 0.002 0.000 0.182 277 N C 1.500 176.993 175.510 -0.029 0.000 1.076 277 N CA 0.638 53.679 53.050 -0.015 0.000 0.908 277 N CB -0.183 38.295 38.487 -0.014 0.000 0.967 277 N HN 0.652 nan 8.380 nan 0.000 0.449 278 Q N 0.110 119.891 119.800 -0.031 0.000 2.451 278 Q HA -0.018 4.323 4.340 0.002 0.000 0.206 278 Q C -0.256 175.723 176.000 -0.035 0.000 0.947 278 Q CA 0.027 55.807 55.803 -0.040 0.000 0.937 278 Q CB 0.116 28.831 28.738 -0.039 0.000 1.025 278 Q HN 0.283 nan 8.270 nan 0.000 0.511 279 D N -0.047 120.338 120.400 -0.025 0.000 2.443 279 D HA 0.025 4.666 4.640 0.002 0.000 0.239 279 D C -0.905 175.381 176.300 -0.022 0.000 1.136 279 D CA 0.111 54.098 54.000 -0.021 0.000 0.879 279 D CB 0.887 41.679 40.800 -0.013 0.000 1.195 279 D HN -0.253 nan 8.370 nan 0.000 0.443 280 V N 5.263 125.163 119.914 -0.022 0.000 2.435 280 V HA 0.293 4.414 4.120 0.002 0.000 0.290 280 V C 0.351 176.435 176.094 -0.017 0.000 1.030 280 V CA -0.876 61.411 62.300 -0.022 0.000 0.881 280 V CB 1.410 33.216 31.823 -0.029 0.000 0.983 280 V HN 0.562 nan 8.190 nan 0.000 0.445 281 I N 4.942 125.503 120.570 -0.015 0.000 2.353 281 I HA 0.489 4.660 4.170 0.002 0.000 0.293 281 I C 0.420 176.523 176.117 -0.023 0.000 0.992 281 I CA -0.511 60.782 61.300 -0.013 0.000 1.268 281 I CB 0.779 38.775 38.000 -0.006 0.000 1.387 281 I HN 0.596 nan 8.210 nan 0.000 0.478 282 R N 5.901 126.386 120.500 -0.026 0.000 2.308 282 R HA 0.475 4.816 4.340 0.002 0.000 0.305 282 R C -0.323 175.924 176.300 -0.087 0.000 1.053 282 R CA -0.073 55.998 56.100 -0.049 0.000 0.957 282 R CB 1.021 31.302 30.300 -0.032 0.000 1.022 282 R HN 0.706 nan 8.270 nan 0.000 0.461 283 L N 1.664 122.776 121.223 -0.186 0.000 3.192 283 L HA 0.517 4.858 4.340 0.002 0.000 0.200 283 L C 0.151 176.437 176.870 -0.973 0.000 1.356 283 L CA -0.612 53.980 54.840 -0.413 0.000 2.253 283 L CB -0.436 41.483 42.059 -0.233 0.000 2.210 283 L HN 0.581 nan 8.230 nan 0.000 0.943 284 A N 1.805 123.949 122.820 -1.127 0.000 2.511 284 A HA 0.326 4.647 4.320 0.002 0.000 0.242 284 A C -2.300 175.116 177.584 -0.280 0.000 1.069 284 A CA -0.805 50.736 52.037 -0.827 0.000 0.763 284 A CB -0.909 17.915 19.000 -0.293 0.000 1.001 284 A HN 0.175 nan 8.150 nan 0.000 0.498 285 P HA 0.204 nan 4.420 nan 0.000 0.268 285 P C -0.931 176.439 177.300 0.116 0.000 1.205 285 P CA 0.206 63.295 63.100 -0.017 0.000 0.771 285 P CB 0.397 32.079 31.700 -0.029 0.000 0.858 286 W N 3.915 125.174 121.300 -0.069 0.000 3.624 286 W HA 0.350 5.011 4.660 0.002 0.000 0.312 286 W C -2.511 173.989 176.519 -0.032 0.000 1.203 286 W CA -1.415 55.907 57.345 -0.039 0.000 1.225 286 W CB 1.061 30.505 29.460 -0.026 0.000 1.321 286 W HN 0.295 nan 8.180 nan 0.000 0.506 287 P HA 0.382 nan 4.420 nan 0.000 0.272 287 P C -0.813 176.197 177.300 -0.484 0.000 1.230 287 P CA -0.302 62.122 63.100 -1.126 0.000 0.788 287 P CB 0.696 31.797 31.700 -0.998 0.000 0.949 288 R N 0.000 120.261 120.500 -0.398 0.000 2.786 288 R HA 0.000 4.341 4.340 0.002 0.000 0.208 288 R CA 0.000 55.975 56.100 -0.208 0.000 0.921 288 R CB 0.000 30.196 30.300 -0.174 0.000 0.687 288 R HN 0.000 nan 8.270 nan 0.000 0.535