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 2uxi_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLHETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.733 174.700 0.055 0.000 1.109 5 T CA 0.000 62.129 62.100 0.049 0.000 1.349 5 T CB 0.000 68.895 68.868 0.045 0.000 0.612 6 K N 0.774 121.221 120.400 0.079 0.000 2.259 6 K HA 0.780 5.103 4.320 0.005 0.000 0.252 6 K C 0.460 177.106 176.600 0.076 0.000 0.936 6 K CA 0.021 56.352 56.287 0.073 0.000 0.810 6 K CB 1.455 34.003 32.500 0.080 0.000 1.143 6 K HN 0.826 nan 8.250 nan 0.000 0.427 7 E N 0.365 120.597 120.200 0.053 0.000 2.299 7 E HA -0.107 4.246 4.350 0.005 0.000 0.193 7 E C 0.767 177.399 176.600 0.053 0.000 0.998 7 E CA 1.103 57.531 56.400 0.047 0.000 0.851 7 E CB 0.455 30.173 29.700 0.030 0.000 0.795 7 E HN 0.782 nan 8.360 nan 0.000 0.492 8 E N 0.336 120.570 120.200 0.057 0.000 2.051 8 E HA -0.040 4.313 4.350 0.005 0.000 0.189 8 E C 1.942 178.604 176.600 0.103 0.000 0.979 8 E CA 0.957 57.391 56.400 0.057 0.000 0.803 8 E CB -0.090 29.630 29.700 0.033 0.000 0.761 8 E HN 0.177 nan 8.360 nan 0.000 0.451 9 A N 1.081 123.996 122.820 0.158 0.000 1.969 9 A HA -0.244 4.079 4.320 0.005 0.000 0.218 9 A C 2.067 179.811 177.584 0.268 0.000 1.169 9 A CA 1.332 53.558 52.037 0.314 0.000 0.635 9 A CB -0.417 18.853 19.000 0.449 0.000 0.810 9 A HN 0.159 nan 8.150 nan 0.000 0.445 10 Q N -0.290 119.607 119.800 0.162 0.000 2.002 10 Q HA -0.246 4.097 4.340 0.005 0.000 0.204 10 Q C 2.000 178.031 176.000 0.052 0.000 0.988 10 Q CA 2.021 57.880 55.803 0.094 0.000 0.843 10 Q CB -0.275 28.502 28.738 0.065 0.000 0.908 10 Q HN 0.820 nan 8.270 nan 0.000 0.420 11 E N -0.246 119.984 120.200 0.049 0.000 2.153 11 E HA -0.153 4.200 4.350 0.005 0.000 0.194 11 E C 1.985 178.592 176.600 0.011 0.000 0.988 11 E CA 1.515 57.929 56.400 0.024 0.000 0.811 11 E CB -0.131 29.583 29.700 0.024 0.000 0.746 11 E HN 0.302 nan 8.360 nan 0.000 0.466 12 T N 0.855 115.431 114.554 0.036 0.000 2.777 12 T HA -0.124 4.229 4.350 0.005 0.000 0.266 12 T C 1.798 176.400 174.700 -0.162 0.000 1.040 12 T CA 0.762 62.872 62.100 0.016 0.000 1.141 12 T CB -0.056 68.919 68.868 0.178 0.000 0.868 12 T HN 0.062 nan 8.240 nan 0.000 0.444 13 R N 0.983 121.335 120.500 -0.247 0.000 2.066 13 R HA 0.046 4.389 4.340 0.005 0.000 0.232 13 R C 2.679 178.917 176.300 -0.104 0.000 1.131 13 R CA 1.501 57.371 56.100 -0.383 0.000 0.955 13 R CB -0.699 29.491 30.300 -0.183 0.000 0.851 13 R HN 0.403 nan 8.270 nan 0.000 0.432 14 A N 1.380 124.172 122.820 -0.047 0.000 1.933 14 A HA -0.222 4.101 4.320 0.005 0.000 0.218 14 A C 2.061 179.626 177.584 -0.031 0.000 1.175 14 A CA 1.651 53.676 52.037 -0.019 0.000 0.628 14 A CB -0.547 18.448 19.000 -0.008 0.000 0.814 14 A HN 0.598 nan 8.150 nan 0.000 0.444 15 Q N -0.509 119.268 119.800 -0.039 0.000 2.297 15 Q HA -0.044 4.299 4.340 0.005 0.000 0.204 15 Q C 1.684 177.651 176.000 -0.056 0.000 0.962 15 Q CA 1.383 57.162 55.803 -0.040 0.000 0.879 15 Q CB -0.250 28.473 28.738 -0.025 0.000 0.947 15 Q HN 0.675 nan 8.270 nan 0.000 0.462 16 I N 0.355 120.889 120.570 -0.060 0.000 2.385 16 I HA -0.150 4.023 4.170 0.005 0.000 0.244 16 I C 2.234 178.264 176.117 -0.146 0.000 1.089 16 I CA 0.332 61.584 61.300 -0.079 0.000 1.410 16 I CB -0.123 37.874 38.000 -0.006 0.000 1.117 16 I HN 0.151 nan 8.210 nan 0.000 0.429 17 I N 1.519 122.023 120.570 -0.109 0.000 2.044 17 I HA -0.378 3.795 4.170 0.005 0.000 0.234 17 I C 3.129 179.163 176.117 -0.138 0.000 1.031 17 I CA 2.307 63.525 61.300 -0.138 0.000 1.305 17 I CB -1.230 36.745 38.000 -0.042 0.000 1.026 17 I HN 0.335 nan 8.210 nan 0.000 0.392 18 E N 0.990 121.135 120.200 -0.091 0.000 2.164 18 E HA -0.307 4.046 4.350 0.005 0.000 0.206 18 E C 2.144 178.673 176.600 -0.119 0.000 1.032 18 E CA 2.286 58.634 56.400 -0.088 0.000 0.832 18 E CB -1.112 28.551 29.700 -0.062 0.000 0.742 18 E HN 0.697 nan 8.360 nan 0.000 0.460 19 A N -0.173 122.564 122.820 -0.138 0.000 2.123 19 A HA 0.537 4.860 4.320 0.005 0.000 0.214 19 A C 2.692 180.119 177.584 -0.262 0.000 1.152 19 A CA 1.528 53.472 52.037 -0.156 0.000 0.728 19 A CB -0.240 18.686 19.000 -0.122 0.000 0.814 19 A HN 0.959 nan 8.150 nan 0.000 0.464 20 A N 0.273 122.876 122.820 -0.361 0.000 1.898 20 A HA -0.146 4.177 4.320 0.005 0.000 0.216 20 A C 2.010 179.175 177.584 -0.698 0.000 1.181 20 A CA 1.616 53.233 52.037 -0.700 0.000 0.620 20 A CB -0.495 18.099 19.000 -0.677 0.000 0.819 20 A HN 0.652 nan 8.150 nan 0.000 0.442 21 E N -0.036 119.980 120.200 -0.307 0.000 2.023 21 E HA -0.287 4.066 4.350 0.005 0.000 0.196 21 E C 2.411 178.987 176.600 -0.040 0.000 1.003 21 E CA 2.060 58.403 56.400 -0.095 0.000 0.809 21 E CB -0.326 29.341 29.700 -0.055 0.000 0.755 21 E HN 0.483 nan 8.360 nan 0.000 0.449 22 R N 0.518 120.969 120.500 -0.082 0.000 2.103 22 R HA -0.092 4.251 4.340 0.005 0.000 0.242 22 R C 2.374 178.679 176.300 0.009 0.000 1.142 22 R CA 2.070 58.154 56.100 -0.028 0.000 0.960 22 R CB -1.593 28.673 30.300 -0.057 0.000 0.858 22 R HN 0.453 nan 8.270 nan 0.000 0.439 23 A N -0.155 122.595 122.820 -0.117 0.000 1.872 23 A HA 0.159 4.482 4.320 0.005 0.000 0.214 23 A C 2.367 179.967 177.584 0.028 0.000 1.187 23 A CA 1.251 53.220 52.037 -0.114 0.000 0.614 23 A CB -0.372 18.469 19.000 -0.266 0.000 0.826 23 A HN 0.592 nan 8.150 nan 0.000 0.442 24 F N -2.455 117.516 119.950 0.033 0.000 2.234 24 F HA -0.142 4.384 4.527 -0.000 0.000 0.299 24 F C 2.272 178.098 175.800 0.044 0.000 1.087 24 F CA 1.014 59.029 58.000 0.025 0.000 1.340 24 F CB -0.357 38.654 39.000 0.018 0.000 1.031 24 F HN 0.345 nan 8.300 nan 0.000 0.500 25 Y N 1.328 121.722 120.300 0.157 0.000 2.165 25 Y HA -0.235 4.318 4.550 0.006 0.000 0.286 25 Y C 2.393 178.330 175.900 0.061 0.000 1.155 25 Y CA 1.653 59.807 58.100 0.090 0.000 1.164 25 Y CB -0.158 38.332 38.460 0.050 0.000 0.978 25 Y HN -0.183 nan 8.280 nan 0.000 0.513 26 K N -0.708 119.764 120.400 0.120 0.000 2.099 26 K HA 0.014 4.337 4.320 0.005 0.000 0.203 26 K C 2.403 179.009 176.600 0.010 0.000 1.047 26 K CA 1.326 57.641 56.287 0.046 0.000 0.963 26 K CB 0.024 32.571 32.500 0.078 0.000 0.759 26 K HN 0.261 nan 8.250 nan 0.000 0.451 27 R N 0.942 121.474 120.500 0.053 0.000 2.307 27 R HA 0.191 4.534 4.340 0.005 0.000 0.200 27 R C 0.846 177.179 176.300 0.055 0.000 0.893 27 R CA 0.989 57.119 56.100 0.049 0.000 1.042 27 R CB -0.599 29.741 30.300 0.066 0.000 1.059 27 R HN 0.419 nan 8.270 nan 0.000 0.530 28 G N -1.054 107.799 108.800 0.088 0.000 2.846 28 G HA2 -0.166 3.797 3.960 0.005 0.000 0.660 28 G HA3 -0.166 3.797 3.960 0.005 0.000 0.660 28 G C 0.855 175.771 174.900 0.027 0.000 1.464 28 G CA -0.113 45.010 45.100 0.039 0.000 0.891 28 G HN 0.673 nan 8.290 nan 0.000 0.552 29 V N 1.164 120.960 119.914 -0.196 0.000 2.788 29 V HA 0.110 4.233 4.120 0.005 0.000 0.251 29 V C 3.052 179.027 176.094 -0.198 0.000 1.068 29 V CA 2.840 64.864 62.300 -0.460 0.000 1.090 29 V CB -0.575 30.832 31.823 -0.692 0.000 0.710 29 V HN 1.476 nan 8.190 nan 0.000 0.467 30 A N 0.287 123.039 122.820 -0.113 0.000 1.898 30 A HA -0.111 4.212 4.320 0.005 0.000 0.216 30 A C 2.106 179.687 177.584 -0.005 0.000 1.181 30 A CA 1.194 53.199 52.037 -0.052 0.000 0.620 30 A CB -0.262 18.709 19.000 -0.048 0.000 0.819 30 A HN 0.495 nan 8.150 nan 0.000 0.442 31 R N -0.204 120.303 120.500 0.011 0.000 2.586 31 R HA 0.189 4.532 4.340 0.005 0.000 0.306 31 R C -0.898 175.439 176.300 0.063 0.000 1.079 31 R CA 0.044 56.163 56.100 0.031 0.000 1.083 31 R CB 0.272 30.583 30.300 0.018 0.000 1.306 31 R HN 0.238 nan 8.270 nan 0.000 0.567 32 T N 0.909 115.524 114.554 0.100 0.000 2.833 32 T HA 0.350 4.703 4.350 0.005 0.000 0.297 32 T C 0.203 174.986 174.700 0.139 0.000 1.015 32 T CA -0.342 61.846 62.100 0.148 0.000 0.963 32 T CB 1.653 70.706 68.868 0.307 0.000 0.955 32 T HN 0.267 nan 8.240 nan 0.000 0.449 33 T N 2.317 116.928 114.554 0.095 0.000 2.909 33 T HA 0.527 4.880 4.350 0.005 0.000 0.289 33 T C 1.564 176.305 174.700 0.070 0.000 1.005 33 T CA -0.685 61.468 62.100 0.089 0.000 1.084 33 T CB 0.179 69.095 68.868 0.080 0.000 0.975 33 T HN 0.591 nan 8.240 nan 0.000 0.509 34 L N 1.640 122.901 121.223 0.063 0.000 2.351 34 L HA -0.134 4.209 4.340 0.005 0.000 0.220 34 L C 3.037 179.906 176.870 -0.002 0.000 1.127 34 L CA 1.223 56.058 54.840 -0.009 0.000 0.786 34 L CB -0.661 41.354 42.059 -0.074 0.000 0.914 34 L HN 0.848 nan 8.230 nan 0.000 0.443 35 A N -0.250 122.605 122.820 0.059 0.000 1.930 35 A HA -0.203 4.120 4.320 0.005 0.000 0.215 35 A C 1.995 179.597 177.584 0.031 0.000 1.176 35 A CA 1.564 53.640 52.037 0.066 0.000 0.632 35 A CB -0.402 18.651 19.000 0.089 0.000 0.819 35 A HN 0.357 nan 8.150 nan 0.000 0.445 36 D N 0.310 120.724 120.400 0.022 0.000 2.104 36 D HA -0.144 4.499 4.640 0.005 0.000 0.194 36 D C 1.664 177.946 176.300 -0.030 0.000 0.994 36 D CA 1.411 55.413 54.000 0.002 0.000 0.830 36 D CB -0.259 40.546 40.800 0.009 0.000 0.959 36 D HN 0.463 nan 8.370 nan 0.000 0.452 37 I N 0.309 120.843 120.570 -0.061 0.000 2.530 37 I HA -0.253 3.920 4.170 0.005 0.000 0.257 37 I C 2.231 178.307 176.117 -0.068 0.000 1.179 37 I CA 0.629 61.863 61.300 -0.109 0.000 1.440 37 I CB -0.294 37.600 38.000 -0.177 0.000 1.087 37 I HN 0.039 nan 8.210 nan 0.000 0.440 38 A N 1.226 124.027 122.820 -0.031 0.000 1.823 38 A HA -0.246 4.076 4.320 0.005 0.000 0.214 38 A C 2.514 180.097 177.584 -0.001 0.000 1.227 38 A CA 2.249 54.285 52.037 -0.002 0.000 0.616 38 A CB -1.309 17.710 19.000 0.031 0.000 0.874 38 A HN 0.367 nan 8.150 nan 0.000 0.455 39 E N -0.860 119.343 120.200 0.006 0.000 2.233 39 E HA -0.021 4.332 4.350 0.005 0.000 0.199 39 E C 2.244 178.840 176.600 -0.006 0.000 1.004 39 E CA 2.767 59.170 56.400 0.005 0.000 0.819 39 E CB -1.750 27.956 29.700 0.009 0.000 0.738 39 E HN 1.337 nan 8.360 nan 0.000 0.478 40 L N 0.004 121.215 121.223 -0.019 0.000 2.023 40 L HA 0.555 4.898 4.340 0.005 0.000 0.205 40 L C 3.092 179.942 176.870 -0.033 0.000 1.073 40 L CA 2.434 57.256 54.840 -0.030 0.000 0.745 40 L CB -1.527 40.503 42.059 -0.049 0.000 0.900 40 L HN 0.728 nan 8.230 nan 0.000 0.435 41 A N -1.825 120.971 122.820 -0.040 0.000 2.015 41 A HA 0.299 4.622 4.320 0.005 0.000 0.219 41 A C 2.612 180.187 177.584 -0.015 0.000 1.163 41 A CA 2.268 54.284 52.037 -0.035 0.000 0.646 41 A CB -0.788 18.187 19.000 -0.042 0.000 0.806 41 A HN 2.245 nan 8.150 nan 0.000 0.448 42 G N -2.084 106.713 108.800 -0.005 0.000 3.079 42 G HA2 -0.252 3.711 3.960 0.005 0.000 0.214 42 G HA3 -0.252 3.711 3.960 0.005 0.000 0.214 42 G C 0.484 175.395 174.900 0.018 0.000 1.335 42 G CA 0.015 45.118 45.100 0.006 0.000 0.822 42 G HN 0.981 nan 8.290 nan 0.000 0.545 43 V N 3.387 123.315 119.914 0.023 0.000 2.780 43 V HA 0.269 4.392 4.120 0.005 0.000 0.301 43 V C 1.819 177.947 176.094 0.056 0.000 1.168 43 V CA 1.430 63.758 62.300 0.045 0.000 1.305 43 V CB 0.695 32.556 31.823 0.062 0.000 0.858 43 V HN 1.467 nan 8.190 nan 0.000 0.502 44 T N 4.947 119.539 114.554 0.063 0.000 2.897 44 T HA 0.026 4.379 4.350 0.005 0.000 0.304 44 T C 1.463 176.233 174.700 0.115 0.000 1.051 44 T CA 0.954 63.100 62.100 0.077 0.000 1.132 44 T CB 0.616 69.525 68.868 0.069 0.000 1.066 44 T HN 1.024 nan 8.240 nan 0.000 0.518 45 R N 3.529 124.114 120.500 0.142 0.000 2.082 45 R HA 0.031 4.374 4.340 0.005 0.000 0.234 45 R C 2.932 179.467 176.300 0.392 0.000 1.136 45 R CA 2.423 58.657 56.100 0.224 0.000 0.935 45 R CB -1.966 28.502 30.300 0.280 0.000 0.842 45 R HN 1.091 nan 8.270 nan 0.000 0.430 46 G N 0.083 109.119 108.800 0.392 0.000 2.532 46 G HA2 -0.027 3.936 3.960 0.005 0.000 0.222 46 G HA3 -0.027 3.936 3.960 0.005 0.000 0.222 46 G C 1.845 176.976 174.900 0.384 0.000 1.102 46 G CA 1.415 46.774 45.100 0.431 0.000 0.742 46 G HN 0.909 nan 8.290 nan 0.000 0.577 47 A N 0.962 123.951 122.820 0.282 0.000 1.898 47 A HA 0.152 4.475 4.320 0.005 0.000 0.214 47 A C 2.297 180.123 177.584 0.402 0.000 1.183 47 A CA 0.982 53.207 52.037 0.314 0.000 0.622 47 A CB -0.255 18.901 19.000 0.259 0.000 0.824 47 A HN 0.377 nan 8.150 nan 0.000 0.444 48 I N -1.743 118.970 120.570 0.239 0.000 2.502 48 I HA -0.313 3.860 4.170 0.005 0.000 0.258 48 I C 2.143 178.275 176.117 0.024 0.000 1.172 48 I CA 1.455 62.827 61.300 0.119 0.000 1.430 48 I CB -0.526 37.393 38.000 -0.134 0.000 1.086 48 I HN 0.404 nan 8.210 nan 0.000 0.440 49 Y N -1.025 119.434 120.300 0.266 0.000 2.347 49 Y HA -0.138 4.414 4.550 0.002 0.000 0.294 49 Y C 2.386 178.404 175.900 0.197 0.000 1.117 49 Y CA 0.773 58.999 58.100 0.209 0.000 1.184 49 Y CB -0.408 38.147 38.460 0.157 0.000 1.047 49 Y HN 0.121 nan 8.280 nan 0.000 0.546 50 W N 0.909 122.288 121.300 0.131 0.000 2.333 50 W HA -0.237 4.425 4.660 0.003 0.000 0.316 50 W C 2.448 178.874 176.519 -0.154 0.000 1.215 50 W CA 2.233 59.548 57.345 -0.050 0.000 1.278 50 W CB -0.705 28.662 29.460 -0.156 0.000 1.154 50 W HN 0.107 nan 8.180 nan 0.000 0.486 51 H N -1.647 117.411 119.070 -0.021 0.000 2.270 51 H HA -0.021 4.538 4.556 0.005 0.000 0.299 51 H C -0.071 174.796 175.328 -0.768 0.000 1.077 51 H CA 1.755 57.515 56.048 -0.480 0.000 1.294 51 H CB -0.764 28.824 29.762 -0.289 0.000 1.371 51 H HN -0.040 nan 8.280 nan 0.000 0.491 52 F N -0.762 119.231 119.950 0.073 0.000 2.576 52 F HA 0.307 4.839 4.527 0.007 0.000 0.313 52 F C 1.084 176.908 175.800 0.041 0.000 1.078 52 F CA -0.977 57.038 58.000 0.024 0.000 0.921 52 F CB 1.057 40.064 39.000 0.012 0.000 1.232 52 F HN -0.223 nan 8.300 nan 0.000 0.459 53 N N 0.791 119.635 118.700 0.240 0.000 2.376 53 N HA -0.017 4.726 4.740 0.005 0.000 0.177 53 N C -0.022 175.632 175.510 0.240 0.000 1.024 53 N CA 0.861 54.050 53.050 0.232 0.000 0.893 53 N CB -0.134 38.447 38.487 0.156 0.000 0.980 53 N HN 0.861 nan 8.380 nan 0.000 0.439 54 N N -1.437 117.373 118.700 0.184 0.000 3.662 54 N HA 0.169 4.912 4.740 0.005 0.000 0.343 54 N C 0.195 175.767 175.510 0.102 0.000 1.583 54 N CA -0.527 52.610 53.050 0.145 0.000 0.710 54 N CB 1.060 39.620 38.487 0.122 0.000 2.746 54 N HN -0.356 nan 8.380 nan 0.000 0.577 55 K N -1.113 119.338 120.400 0.086 0.000 2.166 55 K HA 0.301 4.624 4.320 0.005 0.000 0.201 55 K C 1.681 178.312 176.600 0.052 0.000 1.052 55 K CA 0.810 57.141 56.287 0.072 0.000 0.969 55 K CB -0.218 32.313 32.500 0.051 0.000 0.761 55 K HN 0.514 nan 8.250 nan 0.000 0.459 56 A N 1.307 124.160 122.820 0.055 0.000 2.070 56 A HA -0.170 4.153 4.320 0.005 0.000 0.220 56 A C 1.754 179.381 177.584 0.072 0.000 1.159 56 A CA 1.344 53.411 52.037 0.050 0.000 0.656 56 A CB -0.247 18.781 19.000 0.046 0.000 0.800 56 A HN 0.282 nan 8.150 nan 0.000 0.453 57 E N -1.079 119.186 120.200 0.108 0.000 2.107 57 E HA -0.096 4.257 4.350 0.005 0.000 0.191 57 E C 1.714 178.416 176.600 0.169 0.000 0.982 57 E CA 0.606 57.116 56.400 0.183 0.000 0.809 57 E CB -0.051 29.821 29.700 0.287 0.000 0.756 57 E HN 0.443 nan 8.360 nan 0.000 0.459 58 L N 0.307 121.522 121.223 -0.012 0.000 2.102 58 L HA -0.074 4.269 4.340 0.005 0.000 0.202 58 L C 2.273 179.119 176.870 -0.040 0.000 1.076 58 L CA 1.099 55.772 54.840 -0.279 0.000 0.761 58 L CB -0.692 41.105 42.059 -0.437 0.000 0.921 58 L HN -0.039 nan 8.230 nan 0.000 0.444 59 V N -0.210 119.739 119.914 0.058 0.000 2.324 59 V HA -0.343 3.780 4.120 0.005 0.000 0.250 59 V C 2.589 178.713 176.094 0.050 0.000 1.060 59 V CA 1.819 64.159 62.300 0.066 0.000 1.042 59 V CB -0.732 31.075 31.823 -0.026 0.000 0.650 59 V HN 0.495 nan 8.190 nan 0.000 0.450 60 Q N 0.864 120.697 119.800 0.055 0.000 2.112 60 Q HA -0.197 4.146 4.340 0.005 0.000 0.206 60 Q C 2.060 178.101 176.000 0.069 0.000 0.987 60 Q CA 2.408 58.251 55.803 0.066 0.000 0.858 60 Q CB -0.637 28.151 28.738 0.083 0.000 0.905 60 Q HN 0.624 nan 8.270 nan 0.000 0.420 61 A N -0.339 122.531 122.820 0.082 0.000 2.066 61 A HA -0.005 4.318 4.320 0.005 0.000 0.218 61 A C 1.972 179.580 177.584 0.039 0.000 1.157 61 A CA 0.817 52.909 52.037 0.091 0.000 0.670 61 A CB -0.432 18.676 19.000 0.180 0.000 0.804 61 A HN 0.443 nan 8.150 nan 0.000 0.453 62 L N -0.727 120.513 121.223 0.028 0.000 2.044 62 L HA -0.120 4.223 4.340 0.005 0.000 0.205 62 L C 2.490 179.345 176.870 -0.025 0.000 1.075 62 L CA 0.721 55.572 54.840 0.018 0.000 0.747 62 L CB -0.622 41.476 42.059 0.064 0.000 0.903 62 L HN 0.306 nan 8.230 nan 0.000 0.435 63 L N 0.118 121.321 121.223 -0.033 0.000 1.989 63 L HA -0.254 4.089 4.340 0.005 0.000 0.211 63 L C 2.362 179.067 176.870 -0.275 0.000 1.071 63 L CA 1.954 56.717 54.840 -0.128 0.000 0.749 63 L CB -1.223 40.815 42.059 -0.035 0.000 0.890 63 L HN 0.301 nan 8.230 nan 0.000 0.431 64 D N -0.349 120.000 120.400 -0.085 0.000 2.149 64 D HA -0.195 4.448 4.640 0.005 0.000 0.194 64 D C 2.343 178.605 176.300 -0.062 0.000 1.001 64 D CA 1.689 55.686 54.000 -0.005 0.000 0.849 64 D CB -0.068 40.778 40.800 0.076 0.000 0.939 64 D HN 0.407 nan 8.370 nan 0.000 0.449 65 S N 0.109 115.770 115.700 -0.064 0.000 2.368 65 S HA -0.134 4.339 4.470 0.005 0.000 0.225 65 S C 2.244 176.794 174.600 -0.083 0.000 1.030 65 S CA 0.682 58.854 58.200 -0.048 0.000 0.999 65 S CB -0.646 62.537 63.200 -0.028 0.000 0.844 65 S HN 0.295 nan 8.310 nan 0.000 0.459 66 L N 0.993 122.125 121.223 -0.152 0.000 2.042 66 L HA -0.158 4.185 4.340 0.005 0.000 0.210 66 L C 2.931 179.770 176.870 -0.051 0.000 1.076 66 L CA 1.802 56.568 54.840 -0.123 0.000 0.749 66 L CB -1.027 40.940 42.059 -0.154 0.000 0.893 66 L HN 0.439 nan 8.230 nan 0.000 0.432 67 H N -0.031 119.079 119.070 0.066 0.000 2.457 67 H HA -0.121 4.438 4.556 0.006 0.000 0.297 67 H C 2.181 177.526 175.328 0.028 0.000 1.092 67 H CA 1.041 57.141 56.048 0.086 0.000 1.309 67 H CB -0.124 29.679 29.762 0.069 0.000 1.382 67 H HN 0.391 nan 8.280 nan 0.000 0.535 68 E N 0.164 120.400 120.200 0.061 0.000 2.107 68 E HA -0.059 4.294 4.350 0.005 0.000 0.191 68 E C 2.003 178.563 176.600 -0.067 0.000 0.982 68 E CA 0.822 57.233 56.400 0.018 0.000 0.809 68 E CB -0.524 29.182 29.700 0.011 0.000 0.756 68 E HN 0.417 nan 8.360 nan 0.000 0.459 69 T N 0.945 115.358 114.554 -0.234 0.000 3.051 69 T HA -0.079 4.274 4.350 0.005 0.000 0.269 69 T C 0.930 175.437 174.700 -0.323 0.000 1.127 69 T CA 0.870 62.775 62.100 -0.327 0.000 1.107 69 T CB -0.116 68.472 68.868 -0.466 0.000 0.898 69 T HN 0.253 nan 8.240 nan 0.000 0.517 70 H N -0.240 118.861 119.070 0.051 0.000 2.755 70 H HA 0.246 4.805 4.556 0.005 0.000 0.273 70 H C 1.596 176.956 175.328 0.052 0.000 1.055 70 H CA -0.300 55.773 56.048 0.040 0.000 1.191 70 H CB -0.010 29.770 29.762 0.029 0.000 1.536 70 H HN 0.391 nan 8.280 nan 0.000 0.529 71 D N 1.058 121.538 120.400 0.135 0.000 2.160 71 D HA -0.276 4.367 4.640 0.005 0.000 0.189 71 D C 2.241 178.629 176.300 0.146 0.000 1.003 71 D CA 1.858 55.929 54.000 0.118 0.000 0.846 71 D CB 0.099 40.952 40.800 0.088 0.000 0.949 71 D HN 0.302 nan 8.370 nan 0.000 0.446 72 H N -0.143 118.949 119.070 0.037 0.000 2.293 72 H HA -0.030 4.529 4.556 0.005 0.000 0.300 72 H C 2.224 177.568 175.328 0.026 0.000 1.082 72 H CA 1.758 57.822 56.048 0.026 0.000 1.308 72 H CB -0.789 28.986 29.762 0.021 0.000 1.375 72 H HN 0.259 nan 8.280 nan 0.000 0.495 73 L N -0.253 120.901 121.223 -0.114 0.000 2.042 73 L HA -0.180 4.163 4.340 0.005 0.000 0.210 73 L C 2.858 179.682 176.870 -0.076 0.000 1.076 73 L CA 1.247 55.984 54.840 -0.172 0.000 0.749 73 L CB -0.642 41.363 42.059 -0.090 0.000 0.893 73 L HN 0.426 nan 8.230 nan 0.000 0.432 74 A N -0.665 122.151 122.820 -0.008 0.000 1.898 74 A HA -0.165 4.158 4.320 0.005 0.000 0.216 74 A C 2.381 179.962 177.584 -0.005 0.000 1.181 74 A CA 1.232 53.266 52.037 -0.005 0.000 0.620 74 A CB -0.367 18.643 19.000 0.018 0.000 0.819 74 A HN 0.226 nan 8.150 nan 0.000 0.442 75 R N -0.586 119.928 120.500 0.023 0.000 2.193 75 R HA 0.079 4.422 4.340 0.005 0.000 0.213 75 R C 2.338 178.652 176.300 0.022 0.000 1.055 75 R CA 1.030 57.147 56.100 0.028 0.000 0.995 75 R CB -0.656 29.676 30.300 0.052 0.000 0.893 75 R HN 0.532 nan 8.270 nan 0.000 0.459 76 A N 1.159 123.979 122.820 -0.000 0.000 1.845 76 A HA -0.204 4.119 4.320 0.005 0.000 0.215 76 A C 2.233 179.798 177.584 -0.032 0.000 1.195 76 A CA 2.199 54.218 52.037 -0.030 0.000 0.616 76 A CB -0.856 18.063 19.000 -0.136 0.000 0.832 76 A HN 0.439 nan 8.150 nan 0.000 0.443 77 S N -0.003 115.668 115.700 -0.047 0.000 2.423 77 S HA -0.242 4.231 4.470 0.005 0.000 0.238 77 S C 1.485 176.068 174.600 -0.028 0.000 1.028 77 S CA 1.822 59.999 58.200 -0.038 0.000 1.000 77 S CB -0.517 62.658 63.200 -0.042 0.000 0.797 77 S HN 0.680 nan 8.310 nan 0.000 0.487 78 E N 0.896 121.082 120.200 -0.023 0.000 2.385 78 E HA 0.170 4.523 4.350 0.005 0.000 0.194 78 E C 0.515 177.106 176.600 -0.015 0.000 1.013 78 E CA 0.016 56.402 56.400 -0.023 0.000 0.866 78 E CB 0.232 29.917 29.700 -0.024 0.000 0.832 78 E HN 0.479 nan 8.360 nan 0.000 0.500 79 S N 1.036 116.731 115.700 -0.008 0.000 2.531 79 S HA -0.047 4.426 4.470 0.005 0.000 0.279 79 S C 0.995 175.592 174.600 -0.006 0.000 1.305 79 S CA -0.200 57.998 58.200 -0.002 0.000 1.058 79 S CB 1.099 64.304 63.200 0.008 0.000 0.899 79 S HN 0.263 nan 8.310 nan 0.000 0.493 80 E N 2.609 122.806 120.200 -0.005 0.000 2.208 80 E HA -0.128 4.225 4.350 0.005 0.000 0.193 80 E C 0.402 177.000 176.600 -0.003 0.000 0.988 80 E CA 1.062 57.459 56.400 -0.006 0.000 0.828 80 E CB 0.026 29.722 29.700 -0.006 0.000 0.763 80 E HN 0.765 nan 8.360 nan 0.000 0.478 81 D N 0.826 121.226 120.400 0.000 0.000 2.348 81 D HA -0.084 4.559 4.640 0.005 0.000 0.211 81 D C 0.218 176.520 176.300 0.003 0.000 0.998 81 D CA 0.244 54.246 54.000 0.002 0.000 0.873 81 D CB -0.015 40.787 40.800 0.005 0.000 0.925 81 D HN 0.141 nan 8.370 nan 0.000 0.524 82 E N 1.252 121.453 120.200 0.002 0.000 2.406 82 E HA -0.030 4.323 4.350 0.005 0.000 0.258 82 E C 1.009 177.607 176.600 -0.004 0.000 1.043 82 E CA -0.031 56.368 56.400 -0.001 0.000 0.929 82 E CB 0.862 30.557 29.700 -0.007 0.000 0.969 82 E HN -0.207 nan 8.360 nan 0.000 0.462 83 V N 3.328 123.240 119.914 -0.003 0.000 2.759 83 V HA -0.094 4.029 4.120 0.005 0.000 0.256 83 V C 0.791 176.881 176.094 -0.006 0.000 1.080 83 V CA 1.732 64.030 62.300 -0.003 0.000 1.101 83 V CB -0.469 31.354 31.823 -0.001 0.000 0.698 83 V HN 0.679 nan 8.190 nan 0.000 0.477 84 D N -0.281 120.113 120.400 -0.010 0.000 2.613 84 D HA 0.221 4.864 4.640 0.005 0.000 0.312 84 D C -1.708 174.582 176.300 -0.018 0.000 1.202 84 D CA -1.857 52.136 54.000 -0.013 0.000 0.825 84 D CB 1.311 42.103 40.800 -0.013 0.000 1.113 84 D HN 0.179 nan 8.370 nan 0.000 0.502 85 P HA -0.047 nan 4.420 nan 0.000 0.231 85 P C 1.417 178.704 177.300 -0.022 0.000 1.168 85 P CA 0.043 63.130 63.100 -0.021 0.000 0.779 85 P CB 0.743 32.432 31.700 -0.018 0.000 0.844 86 L N -0.042 121.171 121.223 -0.017 0.000 2.341 86 L HA 0.268 4.611 4.340 0.005 0.000 0.214 86 L C 2.298 179.159 176.870 -0.016 0.000 1.115 86 L CA 1.306 56.138 54.840 -0.014 0.000 0.820 86 L CB -1.335 40.719 42.059 -0.009 0.000 0.944 86 L HN -0.090 nan 8.230 nan 0.000 0.452 87 G N -1.138 107.651 108.800 -0.018 0.000 2.404 87 G HA2 -0.239 3.724 3.960 0.005 0.000 0.215 87 G HA3 -0.239 3.724 3.960 0.005 0.000 0.215 87 G C 1.529 176.411 174.900 -0.030 0.000 1.174 87 G CA 0.925 46.013 45.100 -0.020 0.000 0.780 87 G HN 0.491 nan 8.290 nan 0.000 0.537 88 C N 0.163 119.438 119.300 -0.041 0.000 2.422 88 C HA 0.080 4.543 4.460 0.005 0.000 0.279 88 C C 2.743 177.699 174.990 -0.056 0.000 1.305 88 C CA 1.124 60.105 59.018 -0.062 0.000 1.757 88 C CB -0.816 26.878 27.740 -0.076 0.000 1.962 88 C HN 0.545 nan 8.230 nan 0.000 0.499 89 M N 0.315 119.890 119.600 -0.042 0.000 2.236 89 M HA -0.057 4.426 4.480 0.005 0.000 0.266 89 M C 2.512 178.790 176.300 -0.037 0.000 1.070 89 M CA 1.270 56.545 55.300 -0.040 0.000 1.137 89 M CB -0.338 32.247 32.600 -0.025 0.000 1.378 89 M HN 0.274 nan 8.290 nan 0.000 0.426 90 R N 0.321 120.809 120.500 -0.020 0.000 2.083 90 R HA -0.178 4.165 4.340 0.005 0.000 0.237 90 R C 2.094 178.384 176.300 -0.016 0.000 1.137 90 R CA 1.961 58.058 56.100 -0.004 0.000 0.951 90 R CB -0.085 30.218 30.300 0.004 0.000 0.851 90 R HN 0.330 nan 8.270 nan 0.000 0.434 91 K N 0.295 120.678 120.400 -0.028 0.000 2.001 91 K HA -0.135 4.188 4.320 0.005 0.000 0.208 91 K C 2.177 178.743 176.600 -0.057 0.000 1.048 91 K CA 1.320 57.590 56.287 -0.029 0.000 0.932 91 K CB -0.307 32.174 32.500 -0.032 0.000 0.715 91 K HN 0.152 nan 8.250 nan 0.000 0.437 92 L N 1.626 122.801 121.223 -0.080 0.000 1.991 92 L HA -0.293 4.050 4.340 0.005 0.000 0.221 92 L C 2.150 178.875 176.870 -0.243 0.000 1.079 92 L CA 1.624 56.383 54.840 -0.135 0.000 0.778 92 L CB -0.313 41.670 42.059 -0.127 0.000 0.893 92 L HN 0.218 nan 8.230 nan 0.000 0.437 93 L N -1.195 119.895 121.223 -0.221 0.000 2.127 93 L HA -0.252 4.091 4.340 0.005 0.000 0.211 93 L C 2.487 179.150 176.870 -0.345 0.000 1.089 93 L CA 0.641 55.262 54.840 -0.365 0.000 0.757 93 L CB -0.466 41.478 42.059 -0.192 0.000 0.899 93 L HN 0.378 nan 8.230 nan 0.000 0.434 94 L N -0.272 120.894 121.223 -0.096 0.000 2.017 94 L HA -0.263 4.080 4.340 0.005 0.000 0.208 94 L C 2.535 179.400 176.870 -0.008 0.000 1.073 94 L CA 1.811 56.666 54.840 0.024 0.000 0.745 94 L CB -1.132 40.951 42.059 0.040 0.000 0.894 94 L HN 0.409 nan 8.230 nan 0.000 0.432 95 Q N -0.845 118.926 119.800 -0.049 0.000 2.050 95 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 95 Q C 2.269 178.268 176.000 -0.001 0.000 0.980 95 Q CA 1.885 57.701 55.803 0.023 0.000 0.840 95 Q CB 0.086 28.882 28.738 0.096 0.000 0.898 95 Q HN 0.276 nan 8.270 nan 0.000 0.424 96 V N 0.499 120.233 119.914 -0.301 0.000 2.252 96 V HA -0.283 3.840 4.120 0.005 0.000 0.249 96 V C 2.056 178.032 176.094 -0.198 0.000 1.056 96 V CA 2.028 64.077 62.300 -0.418 0.000 1.022 96 V CB -0.681 30.709 31.823 -0.722 0.000 0.641 96 V HN 0.372 nan 8.190 nan 0.000 0.445 97 F N 0.435 120.313 119.950 -0.119 0.000 2.146 97 F HA -0.076 4.454 4.527 0.004 0.000 0.298 97 F C 2.400 178.094 175.800 -0.178 0.000 1.096 97 F CA 0.988 58.880 58.000 -0.180 0.000 1.275 97 F CB -1.169 37.730 39.000 -0.167 0.000 1.008 97 F HN 0.177 nan 8.300 nan 0.000 0.480 98 N N 0.478 119.233 118.700 0.091 0.000 2.069 98 N HA -0.231 4.512 4.740 0.005 0.000 0.191 98 N C 1.986 177.504 175.510 0.013 0.000 1.031 98 N CA 1.519 54.591 53.050 0.036 0.000 0.852 98 N CB -0.555 37.961 38.487 0.048 0.000 1.018 98 N HN 0.425 nan 8.380 nan 0.000 0.423 99 E N 0.855 121.082 120.200 0.045 0.000 2.153 99 E HA -0.114 4.239 4.350 0.005 0.000 0.194 99 E C 2.151 178.762 176.600 0.019 0.000 0.988 99 E CA 0.434 56.863 56.400 0.049 0.000 0.811 99 E CB -0.018 29.752 29.700 0.116 0.000 0.746 99 E HN 0.281 nan 8.360 nan 0.000 0.466 100 L N 0.150 121.362 121.223 -0.018 0.000 2.027 100 L HA -0.151 4.192 4.340 0.005 0.000 0.206 100 L C 2.330 179.116 176.870 -0.141 0.000 1.074 100 L CA 1.028 55.826 54.840 -0.070 0.000 0.745 100 L CB -0.081 41.888 42.059 -0.151 0.000 0.898 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 V N -0.254 119.503 119.914 -0.261 0.000 2.667 101 V HA -0.236 3.887 4.120 0.005 0.000 0.252 101 V C 2.168 178.268 176.094 0.009 0.000 1.065 101 V CA 1.243 63.428 62.300 -0.193 0.000 1.083 101 V CB -0.230 31.455 31.823 -0.230 0.000 0.692 101 V HN 0.353 nan 8.190 nan 0.000 0.468 102 L N -0.666 120.556 121.223 -0.001 0.000 2.189 102 L HA 0.189 4.532 4.340 0.005 0.000 0.199 102 L C 1.067 177.954 176.870 0.028 0.000 1.074 102 L CA 0.504 55.357 54.840 0.022 0.000 0.783 102 L CB -0.227 41.840 42.059 0.014 0.000 0.955 102 L HN 0.241 nan 8.230 nan 0.000 0.460 103 D N 1.035 121.448 120.400 0.022 0.000 2.383 103 D HA 0.170 4.813 4.640 0.005 0.000 0.245 103 D C 1.072 177.387 176.300 0.025 0.000 1.263 103 D CA 0.354 54.364 54.000 0.017 0.000 0.936 103 D CB 1.487 42.293 40.800 0.009 0.000 1.053 103 D HN 0.211 nan 8.370 nan 0.000 0.507 104 A N 4.766 127.596 122.820 0.016 0.000 1.971 104 A HA -0.296 4.027 4.320 0.005 0.000 0.222 104 A C 2.131 179.701 177.584 -0.024 0.000 1.182 104 A CA 2.006 54.042 52.037 -0.001 0.000 0.649 104 A CB -0.388 18.596 19.000 -0.027 0.000 0.818 104 A HN 0.591 nan 8.150 nan 0.000 0.458 105 R N -0.551 119.935 120.500 -0.023 0.000 2.080 105 R HA -0.109 4.234 4.340 0.005 0.000 0.236 105 R C 2.227 178.527 176.300 0.001 0.000 1.137 105 R CA 2.573 58.657 56.100 -0.027 0.000 0.943 105 R CB -1.147 29.138 30.300 -0.024 0.000 0.846 105 R HN 0.488 nan 8.270 nan 0.000 0.431 106 T N 0.587 115.152 114.554 0.018 0.000 2.720 106 T HA -0.164 4.189 4.350 0.005 0.000 0.268 106 T C 1.802 176.552 174.700 0.084 0.000 1.037 106 T CA 1.506 63.633 62.100 0.045 0.000 1.144 106 T CB -0.335 68.562 68.868 0.047 0.000 0.864 106 T HN 0.280 nan 8.240 nan 0.000 0.444 107 R N 0.825 121.387 120.500 0.103 0.000 2.120 107 R HA -0.013 4.330 4.340 0.005 0.000 0.234 107 R C 2.592 178.988 176.300 0.160 0.000 1.123 107 R CA 1.033 57.239 56.100 0.176 0.000 0.975 107 R CB -0.056 30.379 30.300 0.225 0.000 0.866 107 R HN 0.338 nan 8.270 nan 0.000 0.446 108 R N -0.012 120.541 120.500 0.088 0.000 2.062 108 R HA -0.020 4.323 4.340 0.005 0.000 0.229 108 R C 2.390 178.805 176.300 0.191 0.000 1.128 108 R CA 1.317 57.479 56.100 0.103 0.000 0.960 108 R CB -0.277 29.948 30.300 -0.124 0.000 0.855 108 R HN 0.233 nan 8.270 nan 0.000 0.432 109 I N 1.174 121.815 120.570 0.119 0.000 2.286 109 I HA -0.282 3.891 4.170 0.005 0.000 0.248 109 I C 1.542 177.740 176.117 0.135 0.000 1.115 109 I CA 1.371 62.745 61.300 0.123 0.000 1.392 109 I CB -0.315 37.728 38.000 0.072 0.000 1.065 109 I HN 0.194 nan 8.210 nan 0.000 0.418 110 N N 0.358 119.144 118.700 0.143 0.000 2.166 110 N HA -0.240 4.503 4.740 0.005 0.000 0.186 110 N C 1.759 177.373 175.510 0.172 0.000 1.019 110 N CA 1.162 54.325 53.050 0.188 0.000 0.856 110 N CB -0.063 38.524 38.487 0.167 0.000 0.993 110 N HN 0.303 nan 8.380 nan 0.000 0.426 111 E N 0.878 121.170 120.200 0.153 0.000 2.047 111 E HA -0.057 4.295 4.350 0.005 0.000 0.191 111 E C 1.716 178.381 176.600 0.107 0.000 0.987 111 E CA 0.909 57.380 56.400 0.118 0.000 0.799 111 E CB -0.259 29.600 29.700 0.264 0.000 0.752 111 E HN 0.303 nan 8.360 nan 0.000 0.449 112 I N 0.199 120.865 120.570 0.161 0.000 2.087 112 I HA -0.344 3.829 4.170 0.005 0.000 0.240 112 I C 2.434 178.561 176.117 0.017 0.000 1.054 112 I CA 1.391 62.756 61.300 0.108 0.000 1.311 112 I CB -0.322 37.790 38.000 0.188 0.000 1.024 112 I HN 0.204 nan 8.210 nan 0.000 0.402 113 L N -0.655 120.584 121.223 0.026 0.000 2.093 113 L HA -0.235 4.108 4.340 0.005 0.000 0.208 113 L C 2.568 179.346 176.870 -0.154 0.000 1.085 113 L CA 1.439 56.243 54.840 -0.060 0.000 0.755 113 L CB -0.505 41.526 42.059 -0.046 0.000 0.904 113 L HN 0.334 nan 8.230 nan 0.000 0.435 114 H N -2.524 116.462 119.070 -0.140 0.000 2.418 114 H HA 0.058 4.616 4.556 0.004 0.000 0.300 114 H C 1.517 176.767 175.328 -0.130 0.000 1.041 114 H CA 1.050 56.966 56.048 -0.219 0.000 1.364 114 H CB 0.496 29.985 29.762 -0.455 0.000 1.439 114 H HN 0.351 nan 8.280 nan 0.000 0.540 115 H N -0.075 119.020 119.070 0.041 0.000 2.750 115 H HA 0.218 4.777 4.556 0.005 0.000 0.263 115 H C 0.778 176.046 175.328 -0.100 0.000 0.964 115 H CA 0.253 56.277 56.048 -0.041 0.000 1.205 115 H CB 0.828 30.563 29.762 -0.046 0.000 1.454 115 H HN 0.147 nan 8.280 nan 0.000 0.503 116 K N -0.020 120.384 120.400 0.007 0.000 2.618 116 K HA 0.254 4.577 4.320 0.005 0.000 0.207 116 K C -0.582 175.929 176.600 -0.148 0.000 1.058 116 K CA -0.012 56.234 56.287 -0.068 0.000 1.086 116 K CB 0.908 33.379 32.500 -0.049 0.000 0.827 116 K HN -0.021 nan 8.250 nan 0.000 0.481 117 C N 2.147 121.327 119.300 -0.200 0.000 3.287 117 C HA 0.233 4.696 4.460 0.005 0.000 0.260 117 C C -0.423 174.325 174.990 -0.403 0.000 1.133 117 C CA -0.728 58.121 59.018 -0.281 0.000 1.402 117 C CB -0.618 26.965 27.740 -0.262 0.000 1.832 117 C HN 0.448 nan 8.230 nan 0.000 0.509 118 E N 2.313 122.336 120.200 -0.294 0.000 2.415 118 E HA 0.127 4.480 4.350 0.005 0.000 0.262 118 E C -0.744 175.745 176.600 -0.186 0.000 1.038 118 E CA 0.525 56.755 56.400 -0.282 0.000 0.921 118 E CB 0.773 30.396 29.700 -0.128 0.000 0.950 118 E HN 0.645 nan 8.360 nan 0.000 0.438 119 F N 1.564 121.492 119.950 -0.037 0.000 2.385 119 F HA 0.206 4.736 4.527 0.006 0.000 0.360 119 F C 0.701 176.487 175.800 -0.023 0.000 1.122 119 F CA -0.800 57.181 58.000 -0.031 0.000 1.090 119 F CB 1.237 40.223 39.000 -0.024 0.000 1.150 119 F HN 0.285 nan 8.300 nan 0.000 0.472 120 T N -1.724 112.931 114.554 0.168 0.000 2.863 120 T HA 0.215 4.568 4.350 0.005 0.000 0.285 120 T C -0.113 174.624 174.700 0.061 0.000 1.009 120 T CA -1.067 61.084 62.100 0.086 0.000 0.989 120 T CB 1.589 70.488 68.868 0.051 0.000 1.004 120 T HN 0.541 nan 8.240 nan 0.000 0.455 121 D N 0.021 120.444 120.400 0.039 0.000 2.636 121 D HA 0.088 4.731 4.640 0.005 0.000 0.256 121 D C 0.502 176.812 176.300 0.017 0.000 1.280 121 D CA 0.004 54.016 54.000 0.019 0.000 0.910 121 D CB -0.062 40.744 40.800 0.010 0.000 1.045 121 D HN 0.783 nan 8.370 nan 0.000 0.472 122 D N -1.343 119.071 120.400 0.024 0.000 2.123 122 D HA 0.014 4.657 4.640 0.005 0.000 0.323 122 D C 0.308 176.624 176.300 0.026 0.000 1.075 122 D CA -0.183 53.830 54.000 0.023 0.000 0.892 122 D CB 0.341 41.155 40.800 0.023 0.000 1.716 122 D HN -0.032 nan 8.370 nan 0.000 0.531 123 M N 1.707 121.328 119.600 0.035 0.000 3.157 123 M HA 0.258 4.741 4.480 0.005 0.000 0.213 123 M C 0.513 176.834 176.300 0.036 0.000 1.177 123 M CA -0.265 55.059 55.300 0.040 0.000 1.109 123 M CB -0.187 32.443 32.600 0.049 0.000 1.262 123 M HN 0.314 nan 8.290 nan 0.000 0.570 124 C N 0.725 120.032 119.300 0.010 0.000 2.457 124 C HA -0.080 4.383 4.460 0.005 0.000 0.278 124 C C 2.360 177.326 174.990 -0.040 0.000 1.309 124 C CA 1.000 60.005 59.018 -0.022 0.000 1.735 124 C CB -0.166 27.562 27.740 -0.019 0.000 1.992 124 C HN 0.793 nan 8.230 nan 0.000 0.493 125 E N 0.045 120.238 120.200 -0.013 0.000 2.267 125 E HA -0.169 4.184 4.350 0.005 0.000 0.197 125 E C 1.775 178.367 176.600 -0.014 0.000 0.998 125 E CA 1.147 57.541 56.400 -0.011 0.000 0.830 125 E CB -0.027 29.681 29.700 0.013 0.000 0.751 125 E HN 0.693 nan 8.360 nan 0.000 0.491 126 I N -0.142 120.432 120.570 0.006 0.000 2.193 126 I HA -0.223 3.950 4.170 0.005 0.000 0.240 126 I C 2.656 178.735 176.117 -0.063 0.000 1.084 126 I CA 0.817 62.151 61.300 0.056 0.000 1.365 126 I CB -0.257 37.849 38.000 0.177 0.000 1.064 126 I HN 0.034 nan 8.210 nan 0.000 0.410 127 R N 1.118 121.435 120.500 -0.305 0.000 2.097 127 R HA -0.248 4.095 4.340 0.005 0.000 0.236 127 R C 2.361 178.426 176.300 -0.391 0.000 1.135 127 R CA 2.038 57.674 56.100 -0.773 0.000 0.934 127 R CB -0.289 29.567 30.300 -0.740 0.000 0.846 127 R HN 0.410 nan 8.270 nan 0.000 0.431 128 Q N -0.203 119.468 119.800 -0.216 0.000 2.096 128 Q HA -0.287 4.056 4.340 0.005 0.000 0.208 128 Q C 2.253 178.195 176.000 -0.095 0.000 0.993 128 Q CA 1.998 57.723 55.803 -0.130 0.000 0.862 128 Q CB -0.187 28.504 28.738 -0.079 0.000 0.915 128 Q HN 0.356 nan 8.270 nan 0.000 0.416 129 Q N 0.395 120.153 119.800 -0.070 0.000 2.016 129 Q HA -0.144 4.199 4.340 0.005 0.000 0.200 129 Q C 1.989 177.976 176.000 -0.022 0.000 0.978 129 Q CA 1.470 57.258 55.803 -0.024 0.000 0.833 129 Q CB -0.195 28.547 28.738 0.008 0.000 0.895 129 Q HN 0.124 nan 8.270 nan 0.000 0.427 130 R N 0.458 120.931 120.500 -0.045 0.000 2.096 130 R HA -0.175 4.168 4.340 0.005 0.000 0.240 130 R C 2.053 178.326 176.300 -0.046 0.000 1.139 130 R CA 2.047 58.136 56.100 -0.019 0.000 0.952 130 R CB -0.381 29.898 30.300 -0.034 0.000 0.854 130 R HN 0.408 nan 8.270 nan 0.000 0.436 131 Q N -1.027 118.706 119.800 -0.112 0.000 2.096 131 Q HA -0.133 4.210 4.340 0.005 0.000 0.204 131 Q C 2.279 178.238 176.000 -0.069 0.000 0.982 131 Q CA 1.819 57.563 55.803 -0.098 0.000 0.850 131 Q CB -0.217 28.448 28.738 -0.122 0.000 0.901 131 Q HN 0.287 nan 8.270 nan 0.000 0.422 132 S N 0.122 115.790 115.700 -0.054 0.000 2.368 132 S HA -0.119 4.354 4.470 0.005 0.000 0.224 132 S C 2.014 176.599 174.600 -0.025 0.000 1.029 132 S CA 0.926 59.104 58.200 -0.037 0.000 0.988 132 S CB -0.201 62.985 63.200 -0.024 0.000 0.838 132 S HN 0.489 nan 8.310 nan 0.000 0.462 133 A N 0.734 123.556 122.820 0.003 0.000 1.908 133 A HA -0.087 4.236 4.320 0.005 0.000 0.218 133 A C 2.246 179.820 177.584 -0.016 0.000 1.181 133 A CA 1.917 53.973 52.037 0.033 0.000 0.627 133 A CB -0.874 18.190 19.000 0.108 0.000 0.818 133 A HN 0.419 nan 8.150 nan 0.000 0.445 134 V N -0.210 119.675 119.914 -0.047 0.000 2.453 134 V HA -0.187 3.936 4.120 0.005 0.000 0.247 134 V C 2.505 178.482 176.094 -0.196 0.000 1.048 134 V CA 1.604 63.808 62.300 -0.160 0.000 1.049 134 V CB -0.790 30.939 31.823 -0.155 0.000 0.672 134 V HN 0.545 nan 8.190 nan 0.000 0.457 135 L N -0.071 121.079 121.223 -0.121 0.000 2.042 135 L HA -0.219 4.124 4.340 0.005 0.000 0.210 135 L C 2.435 179.288 176.870 -0.027 0.000 1.076 135 L CA 1.691 56.489 54.840 -0.070 0.000 0.749 135 L CB -0.756 41.265 42.059 -0.064 0.000 0.893 135 L HN 0.349 nan 8.230 nan 0.000 0.432 136 D N -0.695 119.673 120.400 -0.052 0.000 2.078 136 D HA -0.234 4.409 4.640 0.005 0.000 0.193 136 D C 2.217 178.465 176.300 -0.087 0.000 0.990 136 D CA 1.675 55.636 54.000 -0.064 0.000 0.827 136 D CB -0.563 40.191 40.800 -0.078 0.000 0.975 136 D HN 0.404 nan 8.370 nan 0.000 0.451 137 C N 0.713 119.948 119.300 -0.109 0.000 2.401 137 C HA -0.218 4.245 4.460 0.005 0.000 0.276 137 C C 2.708 177.629 174.990 -0.116 0.000 1.233 137 C CA 1.483 60.434 59.018 -0.111 0.000 1.753 137 C CB -1.308 26.381 27.740 -0.086 0.000 2.029 137 C HN 0.424 nan 8.230 nan 0.000 0.478 138 H N 0.686 119.607 119.070 -0.247 0.000 2.319 138 H HA -0.112 4.447 4.556 0.005 0.000 0.299 138 H C 2.337 177.597 175.328 -0.113 0.000 1.092 138 H CA 2.279 58.199 56.048 -0.214 0.000 1.302 138 H CB -0.256 29.358 29.762 -0.246 0.000 1.373 138 H HN 0.310 nan 8.280 nan 0.000 0.497 139 K N -0.065 120.256 120.400 -0.132 0.000 2.103 139 K HA -0.100 4.223 4.320 0.005 0.000 0.207 139 K C 2.316 178.828 176.600 -0.147 0.000 1.048 139 K CA 1.157 57.363 56.287 -0.135 0.000 0.930 139 K CB -0.639 31.829 32.500 -0.052 0.000 0.716 139 K HN 0.533 nan 8.250 nan 0.000 0.444 140 G N 1.261 109.986 108.800 -0.124 0.000 2.404 140 G HA2 -0.194 3.769 3.960 0.005 0.000 0.215 140 G HA3 -0.194 3.769 3.960 0.005 0.000 0.215 140 G C 1.656 176.494 174.900 -0.103 0.000 1.174 140 G CA 0.655 45.696 45.100 -0.099 0.000 0.780 140 G HN 0.253 nan 8.290 nan 0.000 0.537 141 I N 1.068 121.567 120.570 -0.119 0.000 2.226 141 I HA -0.174 3.999 4.170 0.005 0.000 0.245 141 I C 2.947 178.993 176.117 -0.118 0.000 1.100 141 I CA 1.472 62.718 61.300 -0.090 0.000 1.374 141 I CB -0.793 37.175 38.000 -0.052 0.000 1.057 141 I HN 0.089 nan 8.210 nan 0.000 0.413 142 T N 1.807 116.233 114.554 -0.213 0.000 2.652 142 T HA -0.144 4.209 4.350 0.005 0.000 0.267 142 T C 2.006 176.642 174.700 -0.107 0.000 1.039 142 T CA 1.367 63.355 62.100 -0.185 0.000 1.153 142 T CB -0.500 68.198 68.868 -0.283 0.000 0.863 142 T HN 0.242 nan 8.240 nan 0.000 0.428 143 L N 0.810 121.974 121.223 -0.099 0.000 2.013 143 L HA -0.186 4.157 4.340 0.005 0.000 0.212 143 L C 3.097 179.939 176.870 -0.048 0.000 1.073 143 L CA 1.503 56.306 54.840 -0.063 0.000 0.753 143 L CB -0.795 41.231 42.059 -0.055 0.000 0.890 143 L HN 0.281 nan 8.230 nan 0.000 0.432 144 A N 0.054 122.844 122.820 -0.050 0.000 1.873 144 A HA -0.150 4.173 4.320 0.005 0.000 0.215 144 A C 2.254 179.819 177.584 -0.031 0.000 1.186 144 A CA 1.321 53.336 52.037 -0.037 0.000 0.616 144 A CB -0.727 18.251 19.000 -0.037 0.000 0.823 144 A HN 0.338 nan 8.150 nan 0.000 0.442 145 L N -0.722 120.480 121.223 -0.035 0.000 2.042 145 L HA -0.260 4.083 4.340 0.005 0.000 0.210 145 L C 3.115 179.971 176.870 -0.022 0.000 1.076 145 L CA 1.293 56.118 54.840 -0.024 0.000 0.749 145 L CB -0.730 41.315 42.059 -0.023 0.000 0.893 145 L HN 0.483 nan 8.230 nan 0.000 0.432 146 A N 0.337 123.140 122.820 -0.029 0.000 1.933 146 A HA -0.213 4.110 4.320 0.005 0.000 0.218 146 A C 1.951 179.524 177.584 -0.018 0.000 1.175 146 A CA 1.957 53.980 52.037 -0.023 0.000 0.628 146 A CB -0.538 18.446 19.000 -0.026 0.000 0.814 146 A HN 0.461 nan 8.150 nan 0.000 0.444 147 N N 0.385 119.073 118.700 -0.020 0.000 2.309 147 N HA -0.011 4.732 4.740 0.005 0.000 0.182 147 N C 1.667 177.169 175.510 -0.014 0.000 1.018 147 N CA 1.374 54.415 53.050 -0.016 0.000 0.876 147 N CB -0.469 38.008 38.487 -0.018 0.000 0.972 147 N HN 0.494 nan 8.380 nan 0.000 0.434 148 A N 0.372 123.183 122.820 -0.014 0.000 1.930 148 A HA 0.038 4.361 4.320 0.005 0.000 0.215 148 A C 2.385 179.964 177.584 -0.009 0.000 1.176 148 A CA 0.658 52.688 52.037 -0.011 0.000 0.632 148 A CB -0.569 18.424 19.000 -0.011 0.000 0.819 148 A HN 0.054 nan 8.150 nan 0.000 0.445 149 V N 0.189 120.098 119.914 -0.009 0.000 2.233 149 V HA -0.302 3.821 4.120 0.005 0.000 0.247 149 V C 2.618 178.708 176.094 -0.007 0.000 1.050 149 V CA 2.366 64.662 62.300 -0.007 0.000 1.010 149 V CB -0.816 31.003 31.823 -0.007 0.000 0.637 149 V HN 0.545 nan 8.190 nan 0.000 0.444 150 R N -0.162 120.334 120.500 -0.008 0.000 2.112 150 R HA -0.262 4.081 4.340 0.005 0.000 0.242 150 R C 2.538 178.834 176.300 -0.006 0.000 1.137 150 R CA 2.488 58.584 56.100 -0.007 0.000 0.944 150 R CB -0.426 29.870 30.300 -0.008 0.000 0.857 150 R HN 0.563 nan 8.270 nan 0.000 0.435 151 R N 0.170 120.666 120.500 -0.007 0.000 2.241 151 R HA -0.038 4.305 4.340 0.005 0.000 0.224 151 R C 1.609 177.906 176.300 -0.005 0.000 1.101 151 R CA 1.507 57.603 56.100 -0.006 0.000 0.995 151 R CB -1.228 29.068 30.300 -0.007 0.000 0.870 151 R HN 0.611 nan 8.270 nan 0.000 0.463 152 G N -1.014 107.783 108.800 -0.006 0.000 2.132 152 G HA2 -0.291 3.672 3.960 0.005 0.000 0.234 152 G HA3 -0.291 3.672 3.960 0.005 0.000 0.234 152 G C 0.871 175.767 174.900 -0.005 0.000 0.989 152 G CA 0.448 45.545 45.100 -0.005 0.000 0.676 152 G HN 0.584 nan 8.290 nan 0.000 0.522 153 Q N -1.053 118.744 119.800 -0.006 0.000 2.354 153 Q HA 0.356 4.699 4.340 0.005 0.000 0.203 153 Q C 1.097 177.094 176.000 -0.006 0.000 0.933 153 Q CA 0.597 56.397 55.803 -0.006 0.000 0.901 153 Q CB 0.554 29.288 28.738 -0.007 0.000 1.007 153 Q HN 0.597 nan 8.270 nan 0.000 0.495 154 L N 1.718 122.937 121.223 -0.006 0.000 2.354 154 L HA 0.443 4.786 4.340 0.005 0.000 0.269 154 L C -2.259 174.609 176.870 -0.004 0.000 1.005 154 L CA -2.514 52.324 54.840 -0.005 0.000 0.819 154 L CB 1.696 43.753 42.059 -0.004 0.000 1.311 154 L HN -0.099 nan 8.230 nan 0.000 0.423 155 P HA -0.072 nan 4.420 nan 0.000 0.266 155 P C 0.516 177.815 177.300 -0.002 0.000 1.186 155 P CA 0.225 63.324 63.100 -0.003 0.000 0.767 155 P CB 0.640 32.339 31.700 -0.002 0.000 0.820 156 G N 2.582 111.381 108.800 -0.002 0.000 2.459 156 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 156 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 156 G C 0.676 175.576 174.900 -0.001 0.000 1.183 156 G CA 0.461 45.560 45.100 -0.002 0.000 0.776 156 G HN 0.535 nan 8.290 nan 0.000 0.552 157 E N 0.562 120.762 120.200 0.000 0.000 2.320 157 E HA 0.196 4.549 4.350 0.005 0.000 0.234 157 E C -0.153 176.449 176.600 0.004 0.000 1.290 157 E CA -0.521 55.880 56.400 0.002 0.000 1.545 157 E CB 0.176 29.877 29.700 0.002 0.000 1.379 157 E HN 0.281 nan 8.360 nan 0.000 0.437 158 L N 1.710 122.935 121.223 0.003 0.000 2.410 158 L HA 0.112 4.455 4.340 0.005 0.000 0.273 158 L C 0.235 177.109 176.870 0.008 0.000 1.152 158 L CA 0.021 54.864 54.840 0.005 0.000 0.855 158 L CB 0.723 42.783 42.059 0.003 0.000 1.129 158 L HN -0.141 nan 8.230 nan 0.000 0.463 159 D N 4.208 124.616 120.400 0.013 0.000 2.383 159 D HA 0.179 4.822 4.640 0.005 0.000 0.245 159 D C 0.888 177.200 176.300 0.020 0.000 1.263 159 D CA 0.621 54.632 54.000 0.018 0.000 0.936 159 D CB 1.424 42.239 40.800 0.024 0.000 1.053 159 D HN 0.784 nan 8.370 nan 0.000 0.507 160 A N 4.623 127.450 122.820 0.011 0.000 1.865 160 A HA -0.216 4.107 4.320 0.005 0.000 0.217 160 A C 1.959 179.549 177.584 0.009 0.000 1.191 160 A CA 1.277 53.314 52.037 0.000 0.000 0.623 160 A CB -0.300 18.691 19.000 -0.016 0.000 0.826 160 A HN 0.658 nan 8.150 nan 0.000 0.444 161 E N -0.710 119.506 120.200 0.027 0.000 2.038 161 E HA -0.215 4.138 4.350 0.005 0.000 0.195 161 E C 2.372 179.054 176.600 0.137 0.000 1.000 161 E CA 1.340 57.790 56.400 0.082 0.000 0.803 161 E CB -0.229 29.535 29.700 0.107 0.000 0.750 161 E HN 0.524 nan 8.360 nan 0.000 0.448 162 R N 0.141 120.698 120.500 0.094 0.000 2.120 162 R HA -0.083 4.260 4.340 0.005 0.000 0.234 162 R C 2.295 178.656 176.300 0.100 0.000 1.123 162 R CA 0.911 57.068 56.100 0.096 0.000 0.975 162 R CB -0.193 30.145 30.300 0.064 0.000 0.866 162 R HN 0.104 nan 8.270 nan 0.000 0.446 163 A N 1.154 124.019 122.820 0.075 0.000 1.898 163 A HA -0.065 4.258 4.320 0.005 0.000 0.216 163 A C 2.352 179.993 177.584 0.094 0.000 1.181 163 A CA 1.496 53.573 52.037 0.067 0.000 0.620 163 A CB -0.526 18.497 19.000 0.039 0.000 0.819 163 A HN 0.368 nan 8.150 nan 0.000 0.442 164 A N -0.467 122.405 122.820 0.087 0.000 1.933 164 A HA -0.003 4.320 4.320 0.005 0.000 0.218 164 A C 2.193 179.920 177.584 0.239 0.000 1.175 164 A CA 1.844 53.941 52.037 0.099 0.000 0.628 164 A CB -0.812 18.143 19.000 -0.075 0.000 0.814 164 A HN 0.397 nan 8.150 nan 0.000 0.444 165 V N -0.281 119.796 119.914 0.271 0.000 2.379 165 V HA -0.184 3.939 4.120 0.005 0.000 0.245 165 V C 3.025 179.289 176.094 0.284 0.000 1.044 165 V CA 1.680 64.165 62.300 0.309 0.000 1.036 165 V CB -1.344 30.602 31.823 0.205 0.000 0.664 165 V HN 0.606 nan 8.190 nan 0.000 0.453 166 A N -0.212 122.727 122.820 0.198 0.000 1.873 166 A HA -0.309 4.014 4.320 0.005 0.000 0.218 166 A C 2.327 180.029 177.584 0.198 0.000 1.193 166 A CA 2.603 54.738 52.037 0.163 0.000 0.629 166 A CB -0.594 18.472 19.000 0.110 0.000 0.826 166 A HN 0.470 nan 8.150 nan 0.000 0.447 167 M N -1.927 117.791 119.600 0.197 0.000 2.086 167 M HA -0.131 4.352 4.480 0.005 0.000 0.261 167 M C 2.098 178.562 176.300 0.272 0.000 1.067 167 M CA 2.217 57.651 55.300 0.223 0.000 1.116 167 M CB -0.297 32.407 32.600 0.173 0.000 1.348 167 M HN 0.508 nan 8.290 nan 0.000 0.407 168 F N 0.942 120.981 119.950 0.148 0.000 2.126 168 F HA -0.187 4.343 4.527 0.004 0.000 0.299 168 F C 2.156 178.040 175.800 0.139 0.000 1.096 168 F CA 1.787 59.868 58.000 0.135 0.000 1.255 168 F CB -0.574 38.507 39.000 0.134 0.000 0.997 168 F HN 0.179 nan 8.300 nan 0.000 0.479 169 A N -0.813 122.023 122.820 0.026 0.000 1.929 169 A HA -0.200 4.123 4.320 0.005 0.000 0.216 169 A C 2.093 179.649 177.584 -0.046 0.000 1.176 169 A CA 1.421 53.420 52.037 -0.062 0.000 0.628 169 A CB -1.571 17.491 19.000 0.103 0.000 0.816 169 A HN 0.653 nan 8.150 nan 0.000 0.444 170 Y N 0.306 120.590 120.300 -0.028 0.000 2.263 170 Y HA -0.093 4.460 4.550 0.006 0.000 0.292 170 Y C 2.091 177.996 175.900 0.009 0.000 1.130 170 Y CA 1.775 59.884 58.100 0.014 0.000 1.179 170 Y CB -0.173 38.327 38.460 0.068 0.000 0.998 170 Y HN 0.047 nan 8.280 nan 0.000 0.532 171 V N 0.505 120.320 119.914 -0.166 0.000 2.346 171 V HA -0.215 3.908 4.120 0.005 0.000 0.244 171 V C 2.020 177.992 176.094 -0.203 0.000 1.037 171 V CA 2.114 64.316 62.300 -0.164 0.000 1.029 171 V CB -0.735 31.095 31.823 0.011 0.000 0.663 171 V HN 0.410 nan 8.190 nan 0.000 0.454 172 D N 0.717 120.932 120.400 -0.308 0.000 2.123 172 D HA -0.136 4.507 4.640 0.005 0.000 0.196 172 D C 2.113 178.318 176.300 -0.159 0.000 0.992 172 D CA 1.597 55.450 54.000 -0.245 0.000 0.833 172 D CB -0.347 40.154 40.800 -0.497 0.000 0.954 172 D HN 0.363 nan 8.370 nan 0.000 0.455 173 G N -0.383 108.301 108.800 -0.193 0.000 2.484 173 G HA2 -0.128 3.834 3.960 0.005 0.000 0.218 173 G HA3 -0.128 3.834 3.960 0.005 0.000 0.218 173 G C 1.431 176.202 174.900 -0.215 0.000 1.130 173 G CA 0.582 45.592 45.100 -0.151 0.000 0.784 173 G HN 0.316 nan 8.290 nan 0.000 0.543 174 L N 0.580 121.604 121.223 -0.332 0.000 2.102 174 L HA 0.292 4.635 4.340 0.005 0.000 0.202 174 L C 2.631 179.328 176.870 -0.288 0.000 1.076 174 L CA 1.034 55.619 54.840 -0.424 0.000 0.761 174 L CB -0.470 41.171 42.059 -0.696 0.000 0.921 174 L HN 0.197 nan 8.230 nan 0.000 0.444 175 I N -0.348 120.107 120.570 -0.191 0.000 2.118 175 I HA -0.389 3.784 4.170 0.005 0.000 0.241 175 I C 2.728 178.745 176.117 -0.167 0.000 1.070 175 I CA 1.833 63.067 61.300 -0.110 0.000 1.327 175 I CB -0.408 37.546 38.000 -0.077 0.000 1.034 175 I HN 0.267 nan 8.210 nan 0.000 0.405 176 R N 0.377 120.677 120.500 -0.334 0.000 2.105 176 R HA -0.183 4.160 4.340 0.005 0.000 0.239 176 R C 2.570 178.800 176.300 -0.116 0.000 1.135 176 R CA 1.308 57.205 56.100 -0.339 0.000 0.967 176 R CB -0.142 30.012 30.300 -0.243 0.000 0.861 176 R HN 0.180 nan 8.270 nan 0.000 0.442 177 R N -0.493 119.944 120.500 -0.104 0.000 2.075 177 R HA -0.171 4.172 4.340 0.005 0.000 0.232 177 R C 1.829 178.077 176.300 -0.087 0.000 1.126 177 R CA 1.567 57.615 56.100 -0.087 0.000 0.963 177 R CB -0.595 29.632 30.300 -0.122 0.000 0.858 177 R HN 0.370 nan 8.270 nan 0.000 0.435 178 W N 1.382 122.537 121.300 -0.241 0.000 2.355 178 W HA -0.161 4.503 4.660 0.006 0.000 0.309 178 W C 1.878 178.318 176.519 -0.131 0.000 1.206 178 W CA 1.386 58.600 57.345 -0.218 0.000 1.284 178 W CB -0.517 28.775 29.460 -0.280 0.000 1.145 178 W HN -0.001 nan 8.180 nan 0.000 0.502 179 L N 0.041 121.197 121.223 -0.112 0.000 2.012 179 L HA -0.261 4.082 4.340 0.005 0.000 0.210 179 L C 2.514 179.254 176.870 -0.216 0.000 1.073 179 L CA 1.534 56.235 54.840 -0.231 0.000 0.748 179 L CB -1.353 40.639 42.059 -0.111 0.000 0.891 179 L HN 0.126 nan 8.230 nan 0.000 0.431 180 L N -0.418 120.768 121.223 -0.063 0.000 2.017 180 L HA -0.109 4.234 4.340 0.005 0.000 0.208 180 L C 1.044 177.804 176.870 -0.182 0.000 1.073 180 L CA 1.872 56.670 54.840 -0.070 0.000 0.745 180 L CB 0.036 42.078 42.059 -0.029 0.000 0.894 180 L HN 0.138 nan 8.230 nan 0.000 0.432 181 L N 0.149 121.231 121.223 -0.235 0.000 2.783 181 L HA 0.271 4.614 4.340 0.005 0.000 0.265 181 L C -1.614 175.056 176.870 -0.333 0.000 1.398 181 L CA -1.025 53.677 54.840 -0.230 0.000 0.802 181 L CB 0.627 42.603 42.059 -0.139 0.000 1.126 181 L HN -0.020 nan 8.230 nan 0.000 0.529 182 P HA -0.236 nan 4.420 nan 0.000 0.216 182 P C 0.691 177.844 177.300 -0.246 0.000 1.157 182 P CA 1.414 63.989 63.100 -0.875 0.000 0.880 182 P CB 0.276 31.357 31.700 -1.032 0.000 0.791 183 D N -0.983 119.319 120.400 -0.162 0.000 2.407 183 D HA -0.024 4.619 4.640 0.005 0.000 0.234 183 D C 1.493 177.787 176.300 -0.008 0.000 1.029 183 D CA 0.665 54.639 54.000 -0.043 0.000 0.937 183 D CB 0.008 40.780 40.800 -0.046 0.000 0.882 183 D HN 0.188 nan 8.370 nan 0.000 0.531 184 S N -1.003 114.685 115.700 -0.020 0.000 2.545 184 S HA 0.082 4.555 4.470 0.005 0.000 0.232 184 S C 0.698 175.338 174.600 0.068 0.000 1.070 184 S CA -0.172 58.035 58.200 0.012 0.000 0.923 184 S CB 1.455 64.641 63.200 -0.024 0.000 0.806 184 S HN -0.060 nan 8.310 nan 0.000 0.506 185 V N 3.297 123.263 119.914 0.087 0.000 2.357 185 V HA 0.317 4.440 4.120 0.005 0.000 0.284 185 V C -0.642 175.568 176.094 0.194 0.000 1.018 185 V CA -0.821 61.541 62.300 0.104 0.000 0.841 185 V CB 1.481 33.245 31.823 -0.098 0.000 0.991 185 V HN 0.172 nan 8.190 nan 0.000 0.437 186 D N 4.242 124.774 120.400 0.221 0.000 2.671 186 D HA 0.035 4.678 4.640 0.005 0.000 0.228 186 D C 1.076 177.463 176.300 0.144 0.000 1.102 186 D CA -0.198 53.915 54.000 0.188 0.000 1.044 186 D CB 0.529 41.428 40.800 0.165 0.000 1.113 186 D HN 0.405 nan 8.370 nan 0.000 0.480 187 L N 2.906 124.100 121.223 -0.048 0.000 2.043 187 L HA -0.150 4.193 4.340 0.005 0.000 0.212 187 L C 1.829 178.609 176.870 -0.149 0.000 1.075 187 L CA 1.531 56.169 54.840 -0.336 0.000 0.752 187 L CB -0.599 40.919 42.059 -0.902 0.000 0.891 187 L HN 0.409 nan 8.230 nan 0.000 0.432 188 L N -0.762 120.403 121.223 -0.096 0.000 2.044 188 L HA 0.105 4.448 4.340 0.005 0.000 0.205 188 L C 2.342 179.233 176.870 0.034 0.000 1.075 188 L CA 1.949 56.771 54.840 -0.030 0.000 0.747 188 L CB -1.368 40.680 42.059 -0.018 0.000 0.903 188 L HN 0.263 nan 8.230 nan 0.000 0.435 189 G N -1.206 107.629 108.800 0.059 0.000 2.418 189 G HA2 -0.209 3.754 3.960 0.005 0.000 0.217 189 G HA3 -0.209 3.754 3.960 0.005 0.000 0.217 189 G C 0.990 175.929 174.900 0.065 0.000 1.158 189 G CA 0.948 46.085 45.100 0.062 0.000 0.771 189 G HN 0.493 nan 8.290 nan 0.000 0.545 190 D N -0.038 120.428 120.400 0.110 0.000 2.424 190 D HA 0.126 4.769 4.640 0.005 0.000 0.220 190 D C 2.072 178.429 176.300 0.096 0.000 1.150 190 D CA -0.230 53.804 54.000 0.057 0.000 0.831 190 D CB 0.995 41.790 40.800 -0.008 0.000 0.981 190 D HN 0.098 nan 8.370 nan 0.000 0.500 191 V N 1.415 121.418 119.914 0.148 0.000 2.363 191 V HA -0.338 3.785 4.120 0.005 0.000 0.254 191 V C 2.074 178.271 176.094 0.172 0.000 1.074 191 V CA 2.096 64.501 62.300 0.174 0.000 1.069 191 V CB -0.062 31.834 31.823 0.122 0.000 0.659 191 V HN 0.212 nan 8.190 nan 0.000 0.455 192 E N -0.738 119.515 120.200 0.089 0.000 2.077 192 E HA -0.249 4.104 4.350 0.005 0.000 0.193 192 E C 2.292 178.905 176.600 0.021 0.000 0.989 192 E CA 1.439 57.877 56.400 0.064 0.000 0.800 192 E CB -0.168 29.546 29.700 0.024 0.000 0.746 192 E HN 0.628 nan 8.360 nan 0.000 0.452 193 K N 0.026 120.372 120.400 -0.089 0.000 2.057 193 K HA -0.155 4.168 4.320 0.005 0.000 0.207 193 K C 1.861 178.342 176.600 -0.199 0.000 1.049 193 K CA 1.365 57.514 56.287 -0.230 0.000 0.931 193 K CB -0.169 32.062 32.500 -0.448 0.000 0.714 193 K HN 0.212 nan 8.250 nan 0.000 0.440 194 W N 0.559 121.868 121.300 0.015 0.000 2.358 194 W HA -0.186 4.478 4.660 0.006 0.000 0.303 194 W C 2.087 178.728 176.519 0.204 0.000 1.208 194 W CA 0.291 57.661 57.345 0.042 0.000 1.274 194 W CB -0.512 28.822 29.460 -0.211 0.000 1.138 194 W HN -0.180 nan 8.180 nan 0.000 0.515 195 V N 0.558 120.736 119.914 0.441 0.000 2.255 195 V HA -0.329 3.794 4.120 0.005 0.000 0.247 195 V C 1.897 178.128 176.094 0.228 0.000 1.051 195 V CA 2.245 64.791 62.300 0.410 0.000 1.018 195 V CB -0.913 31.091 31.823 0.301 0.000 0.641 195 V HN 0.091 nan 8.190 nan 0.000 0.445 196 D N -0.204 120.266 120.400 0.118 0.000 2.149 196 D HA -0.142 4.501 4.640 0.005 0.000 0.198 196 D C 2.272 178.564 176.300 -0.013 0.000 0.990 196 D CA 1.854 55.874 54.000 0.032 0.000 0.839 196 D CB -0.414 40.381 40.800 -0.008 0.000 0.948 196 D HN 0.419 nan 8.370 nan 0.000 0.460 197 T N -0.062 114.477 114.554 -0.025 0.000 2.699 197 T HA -0.131 4.221 4.350 0.005 0.000 0.268 197 T C 1.899 176.445 174.700 -0.256 0.000 1.036 197 T CA 1.562 63.593 62.100 -0.114 0.000 1.147 197 T CB -0.518 68.305 68.868 -0.076 0.000 0.862 197 T HN 0.280 nan 8.240 nan 0.000 0.446 198 G N 0.827 109.458 108.800 -0.281 0.000 2.395 198 G HA2 -0.010 3.953 3.960 0.005 0.000 0.214 198 G HA3 -0.010 3.953 3.960 0.005 0.000 0.214 198 G C 1.514 176.336 174.900 -0.131 0.000 1.177 198 G CA 0.129 44.968 45.100 -0.434 0.000 0.794 198 G HN 0.422 nan 8.290 nan 0.000 0.532 199 L N 0.600 121.808 121.223 -0.024 0.000 2.042 199 L HA -0.105 4.238 4.340 0.005 0.000 0.210 199 L C 2.545 179.393 176.870 -0.036 0.000 1.076 199 L CA 1.259 56.094 54.840 -0.009 0.000 0.749 199 L CB -0.398 41.670 42.059 0.015 0.000 0.893 199 L HN 0.101 nan 8.230 nan 0.000 0.432 200 D N -0.300 120.066 120.400 -0.057 0.000 2.123 200 D HA -0.264 4.379 4.640 0.005 0.000 0.196 200 D C 2.133 178.397 176.300 -0.060 0.000 0.992 200 D CA 1.390 55.357 54.000 -0.056 0.000 0.833 200 D CB -0.157 40.603 40.800 -0.068 0.000 0.954 200 D HN 0.287 nan 8.370 nan 0.000 0.455 201 M N 0.014 119.559 119.600 -0.091 0.000 2.213 201 M HA -0.146 4.337 4.480 0.005 0.000 0.263 201 M C 1.796 178.074 176.300 -0.038 0.000 1.062 201 M CA 1.158 56.413 55.300 -0.075 0.000 1.105 201 M CB 0.031 32.561 32.600 -0.117 0.000 1.385 201 M HN -0.005 nan 8.290 nan 0.000 0.417 202 L N 0.004 121.209 121.223 -0.030 0.000 2.141 202 L HA -0.170 4.173 4.340 0.005 0.000 0.209 202 L C 2.631 179.496 176.870 -0.007 0.000 1.094 202 L CA 1.355 56.191 54.840 -0.007 0.000 0.763 202 L CB -0.573 41.488 42.059 0.003 0.000 0.908 202 L HN 0.456 nan 8.230 nan 0.000 0.437 203 R N -0.520 119.971 120.500 -0.014 0.000 2.237 203 R HA 0.092 4.435 4.340 0.005 0.000 0.195 203 R C 1.751 178.043 176.300 -0.012 0.000 0.956 203 R CA 0.353 56.447 56.100 -0.012 0.000 1.029 203 R CB -0.032 30.261 30.300 -0.012 0.000 0.972 203 R HN 0.264 nan 8.270 nan 0.000 0.493 204 L N 0.569 121.782 121.223 -0.017 0.000 2.467 204 L HA 0.209 4.552 4.340 0.005 0.000 0.213 204 L C 0.999 177.861 176.870 -0.012 0.000 1.053 204 L CA -0.188 54.642 54.840 -0.016 0.000 0.847 204 L CB 0.218 42.264 42.059 -0.022 0.000 1.075 204 L HN 0.071 nan 8.230 nan 0.000 0.479 205 S N 1.782 117.474 115.700 -0.013 0.000 2.546 205 S HA 0.050 4.523 4.470 0.005 0.000 0.290 205 S C -1.172 173.427 174.600 -0.001 0.000 1.262 205 S CA -1.171 57.025 58.200 -0.007 0.000 1.083 205 S CB 0.627 63.824 63.200 -0.006 0.000 0.859 205 S HN 0.019 nan 8.310 nan 0.000 0.495 206 P HA -0.033 nan 4.420 nan 0.000 0.217 206 P C 1.262 178.566 177.300 0.007 0.000 1.150 206 P CA 1.317 64.419 63.100 0.003 0.000 0.832 206 P CB -0.167 31.534 31.700 0.002 0.000 0.787 207 A N -0.011 122.814 122.820 0.009 0.000 2.019 207 A HA -0.091 4.232 4.320 0.005 0.000 0.219 207 A C 2.147 179.742 177.584 0.017 0.000 1.164 207 A CA 1.060 53.105 52.037 0.013 0.000 0.644 207 A CB -1.530 17.480 19.000 0.016 0.000 0.805 207 A HN 0.171 nan 8.150 nan 0.000 0.449 208 L N -0.673 120.560 121.223 0.017 0.000 2.627 208 L HA 0.078 4.421 4.340 0.005 0.000 0.233 208 L C 0.857 177.738 176.870 0.017 0.000 1.144 208 L CA -0.077 54.776 54.840 0.021 0.000 0.892 208 L CB -0.220 41.852 42.059 0.022 0.000 1.039 208 L HN 0.244 nan 8.230 nan 0.000 0.442 209 R N 0.611 121.118 120.500 0.013 0.000 2.486 209 R HA 0.474 4.817 4.340 0.005 0.000 0.286 209 R C -0.439 175.868 176.300 0.011 0.000 0.999 209 R CA -0.642 55.465 56.100 0.010 0.000 0.993 209 R CB 0.990 31.294 30.300 0.007 0.000 1.084 209 R HN -0.137 nan 8.270 nan 0.000 0.487 210 K N 0.000 120.406 120.400 0.009 0.000 2.780 210 K HA 0.000 4.323 4.320 0.005 0.000 0.191 210 K CA 0.000 56.292 56.287 0.009 0.000 0.838 210 K CB 0.000 32.505 32.500 0.009 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543