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 3p0g_1_A DATA FIRST_RESID 23 DATA SEQUENCE DVTQQRDEVW VVGMGIVMSL IVLAIVFGNV LVITAIAKFE RLQTVTNYFI DATA SEQUENCE TSLACADLVM GLAVVPFGAA HILMKMWTFG NFWcEFWTSI DVLCVTASIE DATA SEQUENCE TLCVIAVDRY FAITSPFKYQ SLLTKNKARV IILMVWIVSG LTSFLPIQMH DATA SEQUENCE WYRATHQEAI NcYAEETccD FFTNQAYAIA SSIVSFYVPL VIMVFVYSRV DATA SEQUENCE FQEAKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLKEHKAL DATA SEQUENCE KTLGIIMGTF TLCWLPFFIV NIVHVIQDNL IRKEVYILLN WIGYVNSGFN DATA SEQUENCE PLIYCRSPDF RIAFQELLCL RR 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.291 176.300 -0.015 0.000 2.045 23 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 23 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 24 V N 2.136 122.040 119.914 -0.016 0.000 2.538 24 V HA 0.440 4.561 4.120 0.002 0.000 0.265 24 V C -0.246 175.838 176.094 -0.017 0.000 0.977 24 V CA 0.592 62.879 62.300 -0.022 0.000 0.852 24 V CB 0.805 32.609 31.823 -0.032 0.000 1.058 24 V HN 0.929 nan 8.190 nan 0.000 0.462 25 T N 1.856 116.402 114.554 -0.013 0.000 2.708 25 T HA 0.416 4.767 4.350 0.002 0.000 0.256 25 T C 0.501 175.196 174.700 -0.009 0.000 0.946 25 T CA -0.410 61.684 62.100 -0.009 0.000 1.039 25 T CB 1.577 70.442 68.868 -0.005 0.000 1.557 25 T HN 0.380 nan 8.240 nan 0.000 0.576 26 Q N -0.246 119.551 119.800 -0.006 0.000 2.246 26 Q HA 0.205 4.546 4.340 0.002 0.000 0.202 26 Q C 1.358 177.359 176.000 0.002 0.000 0.883 26 Q CA -0.095 55.706 55.803 -0.004 0.000 0.952 26 Q CB 0.398 29.133 28.738 -0.005 0.000 1.078 26 Q HN 0.453 nan 8.270 nan 0.000 0.493 27 Q N 0.427 120.230 119.800 0.005 0.000 2.471 27 Q HA 0.001 4.342 4.340 0.002 0.000 0.241 27 Q C 1.723 177.735 176.000 0.021 0.000 0.886 27 Q CA 0.522 56.332 55.803 0.011 0.000 0.953 27 Q CB 0.535 29.277 28.738 0.008 0.000 1.108 27 Q HN 0.333 nan 8.270 nan 0.000 0.575 28 R N 1.323 121.833 120.500 0.018 0.000 2.211 28 R HA -0.134 4.208 4.340 0.002 0.000 0.240 28 R C 1.079 177.410 176.300 0.051 0.000 1.144 28 R CA 2.076 58.193 56.100 0.027 0.000 0.992 28 R CB -0.459 29.847 30.300 0.010 0.000 0.869 28 R HN 0.195 nan 8.270 nan 0.000 0.462 29 D N 0.950 121.377 120.400 0.044 0.000 2.162 29 D HA -0.164 4.477 4.640 0.002 0.000 0.205 29 D C 1.258 177.629 176.300 0.118 0.000 0.964 29 D CA 0.730 54.772 54.000 0.070 0.000 0.847 29 D CB -0.409 40.407 40.800 0.027 0.000 0.988 29 D HN 0.475 nan 8.370 nan 0.000 0.480 30 E N 0.427 120.670 120.200 0.071 0.000 2.533 30 E HA -0.033 4.318 4.350 0.002 0.000 0.201 30 E C 1.335 177.967 176.600 0.053 0.000 1.097 30 E CA -0.064 56.369 56.400 0.055 0.000 0.887 30 E CB 0.301 30.018 29.700 0.029 0.000 0.855 30 E HN 0.060 nan 8.360 nan 0.000 0.540 31 V N -1.017 118.946 119.914 0.082 0.000 2.806 31 V HA -0.067 4.054 4.120 0.002 0.000 0.239 31 V C 1.412 177.562 176.094 0.094 0.000 1.113 31 V CA 0.600 62.941 62.300 0.069 0.000 1.137 31 V CB -0.267 31.594 31.823 0.063 0.000 0.865 31 V HN 0.487 nan 8.190 nan 0.000 0.482 32 W N 0.687 121.969 121.300 -0.029 0.000 2.392 32 W HA -0.140 4.521 4.660 0.002 0.000 0.279 32 W C 1.965 178.458 176.519 -0.044 0.000 1.225 32 W CA 1.679 59.003 57.345 -0.036 0.000 1.233 32 W CB -0.008 29.430 29.460 -0.037 0.000 1.122 32 W HN 0.037 nan 8.180 nan 0.000 0.561 33 V N -0.115 119.856 119.914 0.094 0.000 2.307 33 V HA -0.296 3.825 4.120 0.002 0.000 0.245 33 V C 2.019 178.023 176.094 -0.149 0.000 1.045 33 V CA 1.913 64.187 62.300 -0.043 0.000 1.024 33 V CB -1.002 30.862 31.823 0.068 0.000 0.651 33 V HN 0.061 nan 8.190 nan 0.000 0.449 34 V N 0.761 120.623 119.914 -0.087 0.000 2.667 34 V HA -0.088 4.033 4.120 0.002 0.000 0.252 34 V C 2.537 178.551 176.094 -0.133 0.000 1.065 34 V CA 1.834 64.082 62.300 -0.088 0.000 1.083 34 V CB -1.150 30.647 31.823 -0.044 0.000 0.692 34 V HN 0.607 nan 8.190 nan 0.000 0.468 35 G N -0.772 107.922 108.800 -0.176 0.000 2.402 35 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 35 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 35 G C 1.516 176.219 174.900 -0.329 0.000 1.162 35 G CA 0.906 45.875 45.100 -0.218 0.000 0.777 35 G HN 0.363 nan 8.290 nan 0.000 0.539 36 M N 1.162 120.440 119.600 -0.536 0.000 2.193 36 M HA 0.201 4.682 4.480 0.002 0.000 0.265 36 M C 2.676 178.768 176.300 -0.347 0.000 1.071 36 M CA 1.141 56.091 55.300 -0.585 0.000 1.140 36 M CB -0.843 31.169 32.600 -0.980 0.000 1.369 36 M HN 0.187 nan 8.290 nan 0.000 0.423 37 G N 0.340 108.978 108.800 -0.270 0.000 2.475 37 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 37 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 37 G C 1.379 176.224 174.900 -0.092 0.000 1.125 37 G CA 1.504 46.514 45.100 -0.150 0.000 0.755 37 G HN 0.625 nan 8.290 nan 0.000 0.565 38 I N -1.570 118.939 120.570 -0.101 0.000 2.703 38 I HA 0.152 4.323 4.170 0.002 0.000 0.259 38 I C 2.352 178.437 176.117 -0.054 0.000 1.151 38 I CA 0.434 61.697 61.300 -0.061 0.000 1.470 38 I CB -0.307 37.661 38.000 -0.053 0.000 1.112 38 I HN -0.061 nan 8.210 nan 0.000 0.437 39 V N 1.130 120.990 119.914 -0.089 0.000 2.343 39 V HA -0.253 3.868 4.120 0.002 0.000 0.247 39 V C 2.658 178.743 176.094 -0.015 0.000 1.051 39 V CA 2.537 64.796 62.300 -0.068 0.000 1.036 39 V CB -0.714 31.042 31.823 -0.111 0.000 0.654 39 V HN 0.459 nan 8.190 nan 0.000 0.451 40 M N -0.557 119.033 119.600 -0.017 0.000 2.086 40 M HA -0.162 4.319 4.480 0.002 0.000 0.261 40 M C 2.398 178.776 176.300 0.129 0.000 1.067 40 M CA 1.844 57.211 55.300 0.111 0.000 1.116 40 M CB -0.506 32.136 32.600 0.071 0.000 1.348 40 M HN 0.222 nan 8.290 nan 0.000 0.407 41 S N 0.558 116.297 115.700 0.066 0.000 2.500 41 S HA -0.005 4.466 4.470 0.002 0.000 0.239 41 S C 1.663 176.290 174.600 0.044 0.000 0.989 41 S CA 0.736 58.973 58.200 0.062 0.000 0.951 41 S CB -0.327 62.896 63.200 0.037 0.000 0.759 41 S HN 0.307 nan 8.310 nan 0.000 0.523 42 L N 0.103 121.344 121.223 0.029 0.000 2.084 42 L HA 0.030 4.371 4.340 0.002 0.000 0.202 42 L C 2.054 178.935 176.870 0.018 0.000 1.074 42 L CA 0.899 55.744 54.840 0.009 0.000 0.757 42 L CB -0.535 41.519 42.059 -0.008 0.000 0.918 42 L HN 0.264 nan 8.230 nan 0.000 0.444 43 I N -0.548 120.047 120.570 0.042 0.000 2.118 43 I HA -0.323 3.848 4.170 0.002 0.000 0.241 43 I C 2.571 178.712 176.117 0.039 0.000 1.070 43 I CA 1.347 62.671 61.300 0.040 0.000 1.327 43 I CB -0.426 37.649 38.000 0.126 0.000 1.034 43 I HN 0.003 nan 8.210 nan 0.000 0.405 44 V N 0.421 120.386 119.914 0.085 0.000 2.469 44 V HA -0.268 3.853 4.120 0.002 0.000 0.251 44 V C 2.235 178.369 176.094 0.066 0.000 1.064 44 V CA 1.854 64.203 62.300 0.082 0.000 1.066 44 V CB -0.087 31.813 31.823 0.127 0.000 0.667 44 V HN 0.307 nan 8.190 nan 0.000 0.461 45 L N -0.838 120.421 121.223 0.060 0.000 2.168 45 L HA 0.139 4.480 4.340 0.002 0.000 0.203 45 L C 2.490 179.412 176.870 0.086 0.000 1.078 45 L CA 1.630 56.513 54.840 0.072 0.000 0.780 45 L CB -0.543 41.543 42.059 0.045 0.000 0.939 45 L HN 0.274 nan 8.230 nan 0.000 0.451 46 A N -0.164 122.677 122.820 0.036 0.000 1.902 46 A HA -0.187 4.134 4.320 0.002 0.000 0.217 46 A C 2.202 179.806 177.584 0.034 0.000 1.181 46 A CA 1.772 53.821 52.037 0.020 0.000 0.623 46 A CB -0.775 18.198 19.000 -0.046 0.000 0.818 46 A HN 0.411 nan 8.150 nan 0.000 0.443 47 I N -0.721 119.852 120.570 0.005 0.000 2.179 47 I HA -0.205 3.966 4.170 0.002 0.000 0.242 47 I C 2.378 178.514 176.117 0.033 0.000 1.088 47 I CA 1.153 62.449 61.300 -0.007 0.000 1.357 47 I CB -0.343 37.636 38.000 -0.036 0.000 1.051 47 I HN 0.160 nan 8.210 nan 0.000 0.409 48 V N 0.560 120.509 119.914 0.060 0.000 2.244 48 V HA -0.303 3.818 4.120 0.002 0.000 0.244 48 V C 2.268 178.412 176.094 0.084 0.000 1.042 48 V CA 1.939 64.279 62.300 0.067 0.000 1.006 48 V CB -0.683 31.184 31.823 0.074 0.000 0.641 48 V HN 0.315 nan 8.190 nan 0.000 0.446 49 F N 1.795 121.746 119.950 0.001 0.000 2.063 49 F HA -0.210 4.318 4.527 0.002 0.000 0.298 49 F C 2.239 178.034 175.800 -0.009 0.000 1.109 49 F CA 2.117 60.117 58.000 -0.000 0.000 1.212 49 F CB -0.870 38.123 39.000 -0.012 0.000 0.973 49 F HN 0.170 nan 8.300 nan 0.000 0.480 50 G N -0.294 108.609 108.800 0.171 0.000 2.442 50 G HA2 -0.288 3.673 3.960 0.002 0.000 0.219 50 G HA3 -0.288 3.673 3.960 0.002 0.000 0.219 50 G C 1.476 176.375 174.900 -0.002 0.000 1.141 50 G CA 1.119 46.255 45.100 0.061 0.000 0.763 50 G HN 0.408 nan 8.290 nan 0.000 0.554 51 N N -0.094 118.614 118.700 0.014 0.000 2.368 51 N HA -0.006 4.735 4.740 0.002 0.000 0.176 51 N C 2.123 177.645 175.510 0.019 0.000 1.021 51 N CA 0.375 53.444 53.050 0.032 0.000 0.888 51 N CB 0.202 38.711 38.487 0.036 0.000 0.995 51 N HN 0.147 nan 8.380 nan 0.000 0.437 52 V N 1.357 121.250 119.914 -0.036 0.000 2.626 52 V HA -0.114 4.007 4.120 0.002 0.000 0.252 52 V C 2.148 178.207 176.094 -0.057 0.000 1.067 52 V CA 0.995 63.261 62.300 -0.056 0.000 1.081 52 V CB -0.144 31.622 31.823 -0.096 0.000 0.686 52 V HN 0.111 nan 8.190 nan 0.000 0.468 53 L N -1.181 119.984 121.223 -0.097 0.000 2.127 53 L HA -0.020 4.321 4.340 0.002 0.000 0.203 53 L C 2.303 179.413 176.870 0.400 0.000 1.080 53 L CA 1.484 56.351 54.840 0.044 0.000 0.768 53 L CB -0.298 41.669 42.059 -0.153 0.000 0.924 53 L HN 0.109 nan 8.230 nan 0.000 0.444 54 V N -0.217 119.920 119.914 0.372 0.000 2.295 54 V HA -0.303 3.818 4.120 0.002 0.000 0.246 54 V C 2.310 178.595 176.094 0.318 0.000 1.049 54 V CA 2.059 64.652 62.300 0.489 0.000 1.024 54 V CB -0.407 31.606 31.823 0.315 0.000 0.648 54 V HN 0.332 nan 8.190 nan 0.000 0.447 55 I N -0.031 120.647 120.570 0.180 0.000 2.179 55 I HA -0.231 3.940 4.170 0.002 0.000 0.242 55 I C 2.529 178.704 176.117 0.097 0.000 1.088 55 I CA 1.932 63.299 61.300 0.111 0.000 1.357 55 I CB -0.824 37.208 38.000 0.055 0.000 1.051 55 I HN 0.286 nan 8.210 nan 0.000 0.409 56 T N 0.831 115.443 114.554 0.096 0.000 2.746 56 T HA -0.146 4.205 4.350 0.002 0.000 0.267 56 T C 2.097 176.858 174.700 0.102 0.000 1.039 56 T CA 1.353 63.496 62.100 0.072 0.000 1.142 56 T CB -0.382 68.523 68.868 0.062 0.000 0.866 56 T HN 0.473 nan 8.240 nan 0.000 0.444 57 A N 1.577 124.499 122.820 0.169 0.000 1.851 57 A HA -0.093 4.228 4.320 0.002 0.000 0.216 57 A C 2.284 179.935 177.584 0.112 0.000 1.195 57 A CA 1.584 53.714 52.037 0.155 0.000 0.622 57 A CB -0.917 18.026 19.000 -0.096 0.000 0.831 57 A HN 0.526 nan 8.150 nan 0.000 0.444 58 I N -0.301 120.305 120.570 0.060 0.000 2.286 58 I HA -0.255 3.916 4.170 0.002 0.000 0.248 58 I C 2.862 178.986 176.117 0.011 0.000 1.115 58 I CA 1.049 62.354 61.300 0.008 0.000 1.392 58 I CB -0.299 37.734 38.000 0.055 0.000 1.065 58 I HN 0.364 nan 8.210 nan 0.000 0.418 59 A N 0.526 123.356 122.820 0.016 0.000 1.968 59 A HA -0.130 4.191 4.320 0.002 0.000 0.217 59 A C 2.303 179.840 177.584 -0.078 0.000 1.169 59 A CA 1.336 53.362 52.037 -0.018 0.000 0.638 59 A CB -0.205 18.789 19.000 -0.011 0.000 0.812 59 A HN 0.328 nan 8.150 nan 0.000 0.446 60 K N -1.849 118.472 120.400 -0.131 0.000 2.276 60 K HA 0.193 4.514 4.320 0.002 0.000 0.198 60 K C -0.773 175.497 176.600 -0.549 0.000 1.052 60 K CA 0.129 56.205 56.287 -0.351 0.000 0.984 60 K CB 0.208 32.443 32.500 -0.441 0.000 0.836 60 K HN 0.427 nan 8.250 nan 0.000 0.490 61 F N 1.728 121.624 119.950 -0.089 0.000 2.404 61 F HA 0.150 4.678 4.527 0.001 0.000 0.354 61 F C 1.532 177.266 175.800 -0.112 0.000 1.122 61 F CA -0.570 57.365 58.000 -0.108 0.000 1.080 61 F CB 1.280 40.190 39.000 -0.150 0.000 1.131 61 F HN -0.109 nan 8.300 nan 0.000 0.471 62 E N 2.929 123.159 120.200 0.049 0.000 2.051 62 E HA -0.184 4.167 4.350 0.002 0.000 0.192 62 E C 2.072 178.669 176.600 -0.005 0.000 0.991 62 E CA 1.091 57.493 56.400 0.003 0.000 0.799 62 E CB 0.011 29.708 29.700 -0.005 0.000 0.748 62 E HN 0.632 nan 8.360 nan 0.000 0.449 63 R N 0.013 120.516 120.500 0.005 0.000 2.355 63 R HA -0.052 4.289 4.340 0.002 0.000 0.219 63 R C 1.831 178.074 176.300 -0.094 0.000 1.107 63 R CA 0.425 56.503 56.100 -0.036 0.000 1.021 63 R CB -0.070 30.208 30.300 -0.037 0.000 0.852 63 R HN 0.153 nan 8.270 nan 0.000 0.475 64 L N -0.423 120.725 121.223 -0.125 0.000 2.667 64 L HA 0.118 4.460 4.340 0.002 0.000 0.232 64 L C 0.488 177.281 176.870 -0.127 0.000 1.138 64 L CA -0.005 54.695 54.840 -0.233 0.000 0.921 64 L CB 0.461 42.289 42.059 -0.386 0.000 1.180 64 L HN -0.005 nan 8.230 nan 0.000 0.487 65 Q N 1.097 120.859 119.800 -0.064 0.000 2.945 65 Q HA 0.043 4.384 4.340 0.002 0.000 0.323 65 Q C 0.485 176.472 176.000 -0.021 0.000 1.188 65 Q CA -0.050 55.734 55.803 -0.032 0.000 0.929 65 Q CB -0.007 28.712 28.738 -0.031 0.000 1.531 65 Q HN 0.299 nan 8.270 nan 0.000 0.444 66 T N -4.821 109.730 114.554 -0.005 0.000 2.918 66 T HA 0.261 4.612 4.350 0.002 0.000 0.283 66 T C 1.396 176.108 174.700 0.021 0.000 1.001 66 T CA -0.820 61.295 62.100 0.025 0.000 1.041 66 T CB 1.340 70.246 68.868 0.063 0.000 1.028 66 T HN 0.000 nan 8.240 nan 0.000 0.511 67 V N 2.045 121.965 119.914 0.009 0.000 2.252 67 V HA -0.214 3.908 4.120 0.002 0.000 0.249 67 V C 3.006 179.022 176.094 -0.130 0.000 1.056 67 V CA 2.588 64.829 62.300 -0.098 0.000 1.022 67 V CB -1.692 30.093 31.823 -0.064 0.000 0.641 67 V HN 1.090 nan 8.190 nan 0.000 0.445 68 T N 0.262 114.932 114.554 0.193 0.000 2.803 68 T HA -0.181 4.170 4.350 0.002 0.000 0.269 68 T C 1.740 176.595 174.700 0.259 0.000 1.052 68 T CA 1.659 63.979 62.100 0.366 0.000 1.136 68 T CB -0.427 68.656 68.868 0.359 0.000 0.864 68 T HN 0.422 nan 8.240 nan 0.000 0.467 69 N N 0.169 118.968 118.700 0.165 0.000 2.457 69 N HA 0.010 4.751 4.740 0.002 0.000 0.180 69 N C 1.247 176.818 175.510 0.102 0.000 1.050 69 N CA 0.384 53.536 53.050 0.171 0.000 0.906 69 N CB -0.314 38.240 38.487 0.112 0.000 0.968 69 N HN 0.444 nan 8.380 nan 0.000 0.445 70 Y N -0.042 120.174 120.300 -0.140 0.000 2.373 70 Y HA -0.024 4.527 4.550 0.002 0.000 0.293 70 Y C 1.247 177.080 175.900 -0.110 0.000 1.129 70 Y CA 0.975 58.952 58.100 -0.205 0.000 1.226 70 Y CB -0.152 38.075 38.460 -0.388 0.000 1.000 70 Y HN -0.107 nan 8.280 nan 0.000 0.549 71 F N -0.761 119.228 119.950 0.064 0.000 2.270 71 F HA -0.117 4.411 4.527 0.002 0.000 0.295 71 F C 2.129 177.906 175.800 -0.038 0.000 1.087 71 F CA 0.326 58.330 58.000 0.005 0.000 1.365 71 F CB -0.829 38.214 39.000 0.071 0.000 1.056 71 F HN -0.043 nan 8.300 nan 0.000 0.506 72 I N 0.128 120.805 120.570 0.178 0.000 2.226 72 I HA -0.241 3.930 4.170 0.002 0.000 0.245 72 I C 2.214 178.373 176.117 0.069 0.000 1.100 72 I CA 1.571 62.943 61.300 0.121 0.000 1.374 72 I CB -2.121 36.029 38.000 0.250 0.000 1.057 72 I HN 0.156 nan 8.210 nan 0.000 0.413 73 T N 0.172 114.735 114.554 0.016 0.000 2.652 73 T HA -0.204 4.147 4.350 0.002 0.000 0.267 73 T C 2.132 176.800 174.700 -0.053 0.000 1.039 73 T CA 2.005 64.075 62.100 -0.051 0.000 1.153 73 T CB -0.601 68.153 68.868 -0.191 0.000 0.863 73 T HN 0.311 nan 8.240 nan 0.000 0.428 74 S N 0.890 116.540 115.700 -0.083 0.000 2.383 74 S HA -0.100 4.371 4.470 0.002 0.000 0.229 74 S C 1.977 176.714 174.600 0.227 0.000 1.030 74 S CA 1.078 59.355 58.200 0.128 0.000 1.002 74 S CB -0.498 62.826 63.200 0.207 0.000 0.829 74 S HN 0.366 nan 8.310 nan 0.000 0.467 75 L N 1.469 122.739 121.223 0.077 0.000 2.109 75 L HA 0.252 4.593 4.340 0.002 0.000 0.207 75 L C 2.408 179.310 176.870 0.053 0.000 1.086 75 L CA 1.889 56.739 54.840 0.016 0.000 0.760 75 L CB -0.962 41.043 42.059 -0.090 0.000 0.910 75 L HN 0.294 nan 8.230 nan 0.000 0.437 76 A N -1.627 121.229 122.820 0.060 0.000 2.067 76 A HA -0.157 4.164 4.320 0.002 0.000 0.219 76 A C 2.224 179.849 177.584 0.067 0.000 1.158 76 A CA 1.547 53.623 52.037 0.065 0.000 0.661 76 A CB -1.214 17.832 19.000 0.077 0.000 0.801 76 A HN 0.632 nan 8.150 nan 0.000 0.452 77 C N -1.588 117.767 119.300 0.091 0.000 2.504 77 C HA 0.315 4.776 4.460 0.002 0.000 0.279 77 C C 3.194 178.287 174.990 0.172 0.000 1.358 77 C CA 0.222 59.285 59.018 0.076 0.000 1.747 77 C CB -0.941 26.787 27.740 -0.020 0.000 2.037 77 C HN 0.706 nan 8.230 nan 0.000 0.503 78 A N 1.177 124.184 122.820 0.312 0.000 1.902 78 A HA -0.186 4.135 4.320 0.002 0.000 0.217 78 A C 1.717 179.350 177.584 0.083 0.000 1.181 78 A CA 2.049 54.253 52.037 0.278 0.000 0.623 78 A CB -0.477 18.573 19.000 0.083 0.000 0.818 78 A HN 0.542 nan 8.150 nan 0.000 0.443 79 D N -0.702 119.730 120.400 0.054 0.000 2.194 79 D HA -0.042 4.599 4.640 0.002 0.000 0.204 79 D C 1.826 178.128 176.300 0.003 0.000 0.964 79 D CA 0.811 54.819 54.000 0.013 0.000 0.846 79 D CB -0.226 40.591 40.800 0.027 0.000 0.962 79 D HN 0.368 nan 8.370 nan 0.000 0.490 80 L N 0.787 122.025 121.223 0.025 0.000 2.056 80 L HA -0.108 4.233 4.340 0.002 0.000 0.207 80 L C 2.056 178.930 176.870 0.007 0.000 1.078 80 L CA 1.200 56.050 54.840 0.017 0.000 0.749 80 L CB -0.204 41.867 42.059 0.021 0.000 0.901 80 L HN -0.177 nan 8.230 nan 0.000 0.433 81 V N -0.654 119.268 119.914 0.014 0.000 2.759 81 V HA -0.243 3.878 4.120 0.002 0.000 0.256 81 V C 2.405 178.469 176.094 -0.050 0.000 1.080 81 V CA 1.549 63.851 62.300 0.004 0.000 1.101 81 V CB -0.476 31.371 31.823 0.040 0.000 0.698 81 V HN 0.470 nan 8.190 nan 0.000 0.477 82 M N 1.257 120.801 119.600 -0.093 0.000 2.062 82 M HA 0.007 4.488 4.480 0.002 0.000 0.259 82 M C 1.944 178.138 176.300 -0.176 0.000 1.076 82 M CA 2.233 57.406 55.300 -0.212 0.000 1.122 82 M CB -0.844 31.611 32.600 -0.242 0.000 1.312 82 M HN 0.285 nan 8.290 nan 0.000 0.412 83 G N -1.203 107.539 108.800 -0.097 0.000 3.124 83 G HA2 0.129 4.090 3.960 0.002 0.000 0.212 83 G HA3 0.129 4.090 3.960 0.002 0.000 0.212 83 G C 1.166 176.083 174.900 0.029 0.000 1.181 83 G CA 0.139 45.221 45.100 -0.030 0.000 0.803 83 G HN 0.408 nan 8.290 nan 0.000 0.529 84 L N -1.104 120.132 121.223 0.021 0.000 2.515 84 L HA 0.323 4.664 4.340 0.002 0.000 0.202 84 L C 2.690 179.598 176.870 0.063 0.000 1.056 84 L CA 1.018 55.889 54.840 0.051 0.000 0.847 84 L CB 0.196 42.277 42.059 0.037 0.000 1.131 84 L HN 0.234 nan 8.230 nan 0.000 0.484 85 A N -1.197 121.632 122.820 0.015 0.000 2.055 85 A HA 0.143 4.465 4.320 0.002 0.000 0.205 85 A C 1.809 179.382 177.584 -0.017 0.000 1.235 85 A CA 0.374 52.378 52.037 -0.055 0.000 0.822 85 A CB 0.052 19.024 19.000 -0.046 0.000 0.903 85 A HN 0.114 nan 8.150 nan 0.000 0.473 86 V N -0.522 119.426 119.914 0.057 0.000 2.326 86 V HA -0.088 4.033 4.120 0.002 0.000 0.238 86 V C 2.390 178.730 176.094 0.410 0.000 1.038 86 V CA 1.555 63.981 62.300 0.211 0.000 1.032 86 V CB -1.248 30.407 31.823 -0.281 0.000 0.675 86 V HN 0.206 nan 8.190 nan 0.000 0.467 87 V N 0.987 120.955 119.914 0.090 0.000 2.287 87 V HA -0.148 3.973 4.120 0.002 0.000 0.248 87 V C 0.155 176.474 176.094 0.376 0.000 1.053 87 V CA 2.622 64.999 62.300 0.128 0.000 1.027 87 V CB -2.102 29.684 31.823 -0.063 0.000 0.646 87 V HN 0.484 nan 8.190 nan 0.000 0.447 88 P HA -0.148 nan 4.420 nan 0.000 0.215 88 P C 1.690 179.262 177.300 0.453 0.000 1.153 88 P CA 1.657 64.987 63.100 0.384 0.000 0.853 88 P CB -0.137 31.783 31.700 0.366 0.000 0.788 89 F N -0.660 119.409 119.950 0.197 0.000 2.259 89 F HA -0.018 4.510 4.527 0.002 0.000 0.298 89 F C 2.555 178.442 175.800 0.146 0.000 1.088 89 F CA 0.735 58.769 58.000 0.056 0.000 1.358 89 F CB -0.886 38.014 39.000 -0.168 0.000 1.040 89 F HN -0.043 nan 8.300 nan 0.000 0.505 90 G N 0.080 109.242 108.800 0.603 0.000 2.421 90 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 90 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 90 G C 1.874 177.204 174.900 0.717 0.000 1.171 90 G CA 0.866 46.441 45.100 0.791 0.000 0.775 90 G HN 0.407 nan 8.290 nan 0.000 0.543 91 A N 1.417 124.628 122.820 0.652 0.000 1.859 91 A HA 0.097 4.418 4.320 0.002 0.000 0.217 91 A C 2.853 180.560 177.584 0.205 0.000 1.198 91 A CA 2.918 55.166 52.037 0.352 0.000 0.629 91 A CB -1.203 17.981 19.000 0.307 0.000 0.830 91 A HN 0.988 nan 8.150 nan 0.000 0.446 92 A N -1.127 121.814 122.820 0.201 0.000 1.849 92 A HA -0.325 3.996 4.320 0.002 0.000 0.216 92 A C 2.091 179.788 177.584 0.189 0.000 1.225 92 A CA 2.160 54.279 52.037 0.137 0.000 0.653 92 A CB -1.578 17.470 19.000 0.080 0.000 0.844 92 A HN 0.786 nan 8.150 nan 0.000 0.453 93 H N -0.180 119.011 119.070 0.202 0.000 2.375 93 H HA -0.226 4.331 4.556 0.002 0.000 0.289 93 H C 1.991 177.419 175.328 0.167 0.000 1.121 93 H CA 2.480 58.684 56.048 0.260 0.000 1.207 93 H CB -0.193 29.721 29.762 0.254 0.000 1.355 93 H HN 0.490 nan 8.280 nan 0.000 0.486 94 I N 0.172 120.809 120.570 0.112 0.000 2.162 94 I HA -0.271 3.900 4.170 0.002 0.000 0.238 94 I C 2.721 178.826 176.117 -0.020 0.000 1.076 94 I CA 0.832 62.133 61.300 0.002 0.000 1.353 94 I CB -0.181 37.797 38.000 -0.036 0.000 1.063 94 I HN 0.145 nan 8.210 nan 0.000 0.408 95 L N -0.325 120.892 121.223 -0.010 0.000 2.141 95 L HA -0.172 4.169 4.340 0.002 0.000 0.209 95 L C 2.529 179.397 176.870 -0.003 0.000 1.094 95 L CA 0.954 55.786 54.840 -0.014 0.000 0.763 95 L CB -0.526 41.514 42.059 -0.031 0.000 0.908 95 L HN 0.286 nan 8.230 nan 0.000 0.437 96 M N -0.335 119.265 119.600 0.001 0.000 2.374 96 M HA -0.134 4.347 4.480 0.002 0.000 0.264 96 M C 1.173 177.460 176.300 -0.022 0.000 1.067 96 M CA 0.832 56.126 55.300 -0.009 0.000 1.103 96 M CB -0.509 32.094 32.600 0.005 0.000 1.402 96 M HN 0.090 nan 8.290 nan 0.000 0.444 97 K N 0.980 121.353 120.400 -0.046 0.000 3.130 97 K HA -0.208 4.114 4.320 0.002 0.000 0.282 97 K C -0.487 176.069 176.600 -0.073 0.000 1.145 97 K CA 1.253 57.503 56.287 -0.062 0.000 0.831 97 K CB -1.057 31.433 32.500 -0.017 0.000 1.226 97 K HN 0.642 nan 8.250 nan 0.000 0.478 98 M N -4.120 115.431 119.600 -0.082 0.000 3.196 98 M HA 0.430 4.912 4.480 0.002 0.000 0.279 98 M C -1.662 174.766 176.300 0.213 0.000 1.173 98 M CA -0.903 54.411 55.300 0.023 0.000 0.820 98 M CB 0.789 33.426 32.600 0.061 0.000 1.621 98 M HN 0.160 nan 8.290 nan 0.000 0.521 99 W N 2.083 123.458 121.300 0.125 0.000 2.475 99 W HA 0.607 5.268 4.660 0.002 0.000 0.317 99 W C -0.843 175.730 176.519 0.090 0.000 1.046 99 W CA -0.286 57.204 57.345 0.243 0.000 1.215 99 W CB 2.030 31.693 29.460 0.338 0.000 1.335 99 W HN 0.938 nan 8.180 nan 0.000 0.471 100 T N 2.196 116.438 114.554 -0.520 0.000 3.228 100 T HA 0.198 4.549 4.350 0.002 0.000 0.278 100 T C -0.001 173.958 174.700 -1.235 0.000 1.014 100 T CA -0.093 61.549 62.100 -0.763 0.000 0.904 100 T CB -0.654 67.791 68.868 -0.705 0.000 1.110 100 T HN 0.335 nan 8.240 nan 0.000 0.541 101 F N 1.719 121.056 119.950 -1.021 0.000 2.746 101 F HA 0.559 5.087 4.527 0.002 0.000 0.320 101 F C 1.505 177.326 175.800 0.034 0.000 1.097 101 F CA -0.375 57.284 58.000 -0.569 0.000 1.195 101 F CB 0.487 39.099 39.000 -0.647 0.000 1.056 101 F HN 0.502 nan 8.300 nan 0.000 0.562 102 G N 1.175 110.130 108.800 0.258 0.000 2.795 102 G HA2 -0.294 3.667 3.960 0.002 0.000 0.664 102 G HA3 -0.294 3.667 3.960 0.002 0.000 0.664 102 G C 0.128 175.453 174.900 0.709 0.000 1.381 102 G CA -0.164 45.218 45.100 0.470 0.000 0.853 102 G HN 0.314 nan 8.290 nan 0.000 0.545 103 N N -0.802 118.212 118.700 0.524 0.000 2.354 103 N HA 0.068 4.809 4.740 0.002 0.000 0.179 103 N C 1.969 177.747 175.510 0.448 0.000 1.021 103 N CA 1.577 54.900 53.050 0.455 0.000 0.887 103 N CB -0.048 38.648 38.487 0.348 0.000 0.974 103 N HN 0.534 nan 8.380 nan 0.000 0.437 104 F N 0.194 120.377 119.950 0.388 0.000 2.234 104 F HA -0.002 4.526 4.527 0.002 0.000 0.296 104 F C 1.884 177.947 175.800 0.438 0.000 1.089 104 F CA 0.719 58.937 58.000 0.364 0.000 1.343 104 F CB -0.184 39.013 39.000 0.328 0.000 1.040 104 F HN 0.146 nan 8.300 nan 0.000 0.498 105 W N 0.555 121.967 121.300 0.185 0.000 2.519 105 W HA -0.162 4.499 4.660 0.002 0.000 0.266 105 W C 2.324 179.141 176.519 0.497 0.000 1.253 105 W CA 1.405 58.877 57.345 0.212 0.000 1.274 105 W CB -0.704 28.985 29.460 0.381 0.000 1.114 105 W HN 0.250 nan 8.180 nan 0.000 0.596 106 c N 1.196 120.114 118.600 0.530 0.000 2.453 106 c HA -0.148 4.423 4.570 0.002 0.000 0.277 106 c C 2.458 176.550 174.090 0.003 0.000 1.262 106 c CA 1.739 58.176 56.329 0.181 0.000 1.718 106 c CB -1.011 41.518 42.510 0.032 0.000 2.031 106 c HN 0.340 nan 8.230 nan 0.000 0.480 107 E N -0.758 119.425 120.200 -0.028 0.000 2.097 107 E HA -0.234 4.117 4.350 0.002 0.000 0.196 107 E C 1.838 178.213 176.600 -0.375 0.000 1.000 107 E CA 1.811 58.126 56.400 -0.142 0.000 0.804 107 E CB -0.352 29.332 29.700 -0.027 0.000 0.740 107 E HN 0.805 nan 8.360 nan 0.000 0.454 108 F N -0.466 119.086 119.950 -0.664 0.000 2.060 108 F HA -0.185 4.343 4.527 0.002 0.000 0.295 108 F C 2.184 177.528 175.800 -0.759 0.000 1.120 108 F CA 1.604 59.100 58.000 -0.839 0.000 1.205 108 F CB -0.278 37.952 39.000 -1.282 0.000 0.986 108 F HN 0.135 nan 8.300 nan 0.000 0.470 109 W N 1.344 122.284 121.300 -0.600 0.000 2.338 109 W HA -0.238 4.423 4.660 0.002 0.000 0.304 109 W C 2.249 178.537 176.519 -0.385 0.000 1.212 109 W CA 2.603 59.698 57.345 -0.417 0.000 1.264 109 W CB -0.878 28.477 29.460 -0.175 0.000 1.142 109 W HN -0.088 nan 8.180 nan 0.000 0.512 110 T N -0.159 114.057 114.554 -0.564 0.000 2.833 110 T HA -0.189 4.162 4.350 0.002 0.000 0.269 110 T C 1.900 176.127 174.700 -0.788 0.000 1.054 110 T CA 1.824 63.475 62.100 -0.749 0.000 1.135 110 T CB -0.561 68.045 68.868 -0.437 0.000 0.869 110 T HN 0.124 nan 8.240 nan 0.000 0.466 111 S N 0.923 116.094 115.700 -0.881 0.000 2.387 111 S HA 0.087 4.558 4.470 0.002 0.000 0.226 111 S C 2.020 176.086 174.600 -0.890 0.000 1.026 111 S CA 0.594 58.091 58.200 -1.171 0.000 0.972 111 S CB -0.313 61.612 63.200 -2.125 0.000 0.814 111 S HN 0.434 nan 8.310 nan 0.000 0.477 112 I N 1.689 121.872 120.570 -0.644 0.000 2.179 112 I HA -0.187 3.984 4.170 0.002 0.000 0.242 112 I C 2.454 178.349 176.117 -0.370 0.000 1.088 112 I CA 1.192 62.330 61.300 -0.270 0.000 1.357 112 I CB -0.426 37.454 38.000 -0.200 0.000 1.051 112 I HN 0.201 nan 8.210 nan 0.000 0.409 113 D N 1.073 121.101 120.400 -0.620 0.000 2.126 113 D HA -0.175 4.466 4.640 0.002 0.000 0.190 113 D C 2.220 178.245 176.300 -0.457 0.000 1.001 113 D CA 1.728 55.339 54.000 -0.648 0.000 0.841 113 D CB -0.002 40.239 40.800 -0.933 0.000 0.949 113 D HN 0.127 nan 8.370 nan 0.000 0.446 114 V N 1.091 120.749 119.914 -0.427 0.000 2.307 114 V HA -0.198 3.923 4.120 0.002 0.000 0.245 114 V C 2.772 178.732 176.094 -0.223 0.000 1.045 114 V CA 1.458 63.588 62.300 -0.285 0.000 1.024 114 V CB -0.626 31.064 31.823 -0.221 0.000 0.651 114 V HN 0.225 nan 8.190 nan 0.000 0.449 115 L N -0.336 120.783 121.223 -0.174 0.000 2.081 115 L HA -0.242 4.099 4.340 0.002 0.000 0.212 115 L C 2.238 179.012 176.870 -0.160 0.000 1.080 115 L CA 2.332 57.127 54.840 -0.074 0.000 0.754 115 L CB -0.482 41.662 42.059 0.142 0.000 0.893 115 L HN 0.372 nan 8.230 nan 0.000 0.433 116 C N -2.198 116.997 119.300 -0.176 0.000 2.492 116 C HA 0.034 4.495 4.460 0.002 0.000 0.279 116 C C 2.623 177.456 174.990 -0.261 0.000 1.335 116 C CA 0.445 59.347 59.018 -0.193 0.000 1.734 116 C CB -0.258 27.389 27.740 -0.156 0.000 2.027 116 C HN 0.477 nan 8.230 nan 0.000 0.496 117 V N 1.098 120.840 119.914 -0.286 0.000 2.358 117 V HA -0.185 3.936 4.120 0.002 0.000 0.246 117 V C 2.487 178.366 176.094 -0.358 0.000 1.047 117 V CA 2.558 64.653 62.300 -0.341 0.000 1.035 117 V CB -1.084 30.493 31.823 -0.411 0.000 0.658 117 V HN 0.598 nan 8.190 nan 0.000 0.452 118 T N 0.471 114.834 114.554 -0.318 0.000 2.777 118 T HA -0.106 4.245 4.350 0.002 0.000 0.266 118 T C 2.081 176.543 174.700 -0.397 0.000 1.040 118 T CA 1.485 63.395 62.100 -0.315 0.000 1.141 118 T CB -0.411 68.306 68.868 -0.253 0.000 0.868 118 T HN 0.545 nan 8.240 nan 0.000 0.444 119 A N 1.188 123.690 122.820 -0.530 0.000 1.902 119 A HA -0.069 4.252 4.320 0.002 0.000 0.217 119 A C 2.567 179.849 177.584 -0.504 0.000 1.181 119 A CA 1.996 53.549 52.037 -0.807 0.000 0.623 119 A CB -1.080 17.041 19.000 -1.465 0.000 0.818 119 A HN 0.428 nan 8.150 nan 0.000 0.443 120 S N -0.136 115.365 115.700 -0.332 0.000 2.354 120 S HA -0.151 4.321 4.470 0.002 0.000 0.219 120 S C 1.918 176.405 174.600 -0.189 0.000 1.035 120 S CA 1.710 59.800 58.200 -0.183 0.000 1.037 120 S CB -0.443 62.713 63.200 -0.073 0.000 0.956 120 S HN 0.397 nan 8.310 nan 0.000 0.428 121 I N 1.375 121.821 120.570 -0.207 0.000 2.286 121 I HA -0.071 4.100 4.170 0.002 0.000 0.248 121 I C 2.490 178.446 176.117 -0.268 0.000 1.115 121 I CA 1.326 62.513 61.300 -0.189 0.000 1.392 121 I CB -1.899 36.023 38.000 -0.131 0.000 1.065 121 I HN 0.324 nan 8.210 nan 0.000 0.418 122 E N 1.242 121.268 120.200 -0.289 0.000 2.031 122 E HA -0.145 4.206 4.350 0.002 0.000 0.193 122 E C 2.228 178.659 176.600 -0.283 0.000 0.994 122 E CA 2.083 58.312 56.400 -0.284 0.000 0.800 122 E CB -0.300 29.221 29.700 -0.298 0.000 0.752 122 E HN 0.407 nan 8.360 nan 0.000 0.447 123 T N 0.935 115.321 114.554 -0.280 0.000 2.803 123 T HA -0.154 4.197 4.350 0.002 0.000 0.269 123 T C 1.853 176.395 174.700 -0.264 0.000 1.052 123 T CA 0.973 62.933 62.100 -0.234 0.000 1.136 123 T CB -0.236 68.528 68.868 -0.174 0.000 0.864 123 T HN 0.084 nan 8.240 nan 0.000 0.467 124 L N 0.681 121.726 121.223 -0.298 0.000 2.083 124 L HA -0.083 4.258 4.340 0.002 0.000 0.209 124 L C 2.967 179.651 176.870 -0.310 0.000 1.083 124 L CA 1.136 55.775 54.840 -0.335 0.000 0.752 124 L CB -0.508 41.320 42.059 -0.385 0.000 0.899 124 L HN 0.512 nan 8.230 nan 0.000 0.433 125 C N -1.821 117.273 119.300 -0.343 0.000 2.533 125 C HA 0.090 4.551 4.460 0.002 0.000 0.272 125 C C 2.510 177.320 174.990 -0.301 0.000 1.371 125 C CA -0.183 58.633 59.018 -0.337 0.000 1.758 125 C CB -0.386 27.149 27.740 -0.340 0.000 1.972 125 C HN 0.278 nan 8.230 nan 0.000 0.522 126 V N 1.235 120.963 119.914 -0.310 0.000 2.488 126 V HA -0.061 4.060 4.120 0.002 0.000 0.246 126 V C 2.452 178.281 176.094 -0.441 0.000 1.046 126 V CA 2.057 64.122 62.300 -0.392 0.000 1.053 126 V CB -0.539 31.015 31.823 -0.449 0.000 0.679 126 V HN 0.551 nan 8.190 nan 0.000 0.458 127 I N 0.552 120.949 120.570 -0.287 0.000 2.226 127 I HA -0.231 3.940 4.170 0.002 0.000 0.245 127 I C 2.678 178.799 176.117 0.006 0.000 1.100 127 I CA 1.439 62.699 61.300 -0.068 0.000 1.374 127 I CB -0.507 37.501 38.000 0.012 0.000 1.057 127 I HN 0.278 nan 8.210 nan 0.000 0.413 128 A N 0.429 123.209 122.820 -0.066 0.000 1.873 128 A HA -0.204 4.117 4.320 0.002 0.000 0.218 128 A C 2.398 179.863 177.584 -0.199 0.000 1.193 128 A CA 2.294 54.229 52.037 -0.170 0.000 0.629 128 A CB -1.132 17.572 19.000 -0.493 0.000 0.826 128 A HN 0.248 nan 8.150 nan 0.000 0.447 129 V N 0.609 120.392 119.914 -0.218 0.000 2.343 129 V HA -0.281 3.840 4.120 0.002 0.000 0.247 129 V C 2.320 178.425 176.094 0.019 0.000 1.051 129 V CA 2.556 64.753 62.300 -0.173 0.000 1.036 129 V CB -1.035 30.683 31.823 -0.175 0.000 0.654 129 V HN 0.821 nan 8.190 nan 0.000 0.451 130 D N -0.106 120.340 120.400 0.076 0.000 2.084 130 D HA -0.221 4.420 4.640 0.002 0.000 0.194 130 D C 2.389 178.835 176.300 0.243 0.000 0.990 130 D CA 1.291 55.458 54.000 0.277 0.000 0.826 130 D CB -0.101 40.850 40.800 0.252 0.000 0.971 130 D HN 0.052 nan 8.370 nan 0.000 0.453 131 R N -0.691 119.911 120.500 0.169 0.000 2.075 131 R HA -0.153 4.189 4.340 0.002 0.000 0.232 131 R C 2.370 178.714 176.300 0.073 0.000 1.126 131 R CA 1.298 57.471 56.100 0.121 0.000 0.963 131 R CB -1.086 29.331 30.300 0.196 0.000 0.858 131 R HN 0.495 nan 8.270 nan 0.000 0.435 132 Y N -0.254 120.026 120.300 -0.033 0.000 2.224 132 Y HA -0.143 4.409 4.550 0.002 0.000 0.289 132 Y C 1.960 177.819 175.900 -0.068 0.000 1.146 132 Y CA 1.383 59.434 58.100 -0.082 0.000 1.182 132 Y CB -0.641 37.709 38.460 -0.182 0.000 0.983 132 Y HN -0.044 nan 8.280 nan 0.000 0.524 133 F N 0.102 119.956 119.950 -0.161 0.000 2.186 133 F HA -0.178 4.349 4.527 0.002 0.000 0.299 133 F C 2.583 178.174 175.800 -0.348 0.000 1.090 133 F CA 0.631 58.481 58.000 -0.250 0.000 1.307 133 F CB -0.281 38.762 39.000 0.073 0.000 1.019 133 F HN 0.255 nan 8.300 nan 0.000 0.489 134 A N 0.230 122.848 122.820 -0.337 0.000 1.929 134 A HA -0.098 4.223 4.320 0.002 0.000 0.216 134 A C 2.035 179.394 177.584 -0.375 0.000 1.176 134 A CA 1.162 52.776 52.037 -0.706 0.000 0.628 134 A CB -0.840 17.440 19.000 -1.201 0.000 0.816 134 A HN 0.365 nan 8.150 nan 0.000 0.444 135 I N -0.452 119.959 120.570 -0.264 0.000 2.163 135 I HA -0.217 3.955 4.170 0.002 0.000 0.240 135 I C 2.659 178.647 176.117 -0.214 0.000 1.081 135 I CA 1.799 62.987 61.300 -0.187 0.000 1.353 135 I CB -0.614 37.330 38.000 -0.094 0.000 1.054 135 I HN 0.261 nan 8.210 nan 0.000 0.407 136 T N -0.876 113.496 114.554 -0.303 0.000 2.590 136 T HA -0.124 4.227 4.350 0.002 0.000 0.257 136 T C 1.130 175.709 174.700 -0.200 0.000 1.080 136 T CA 1.180 63.110 62.100 -0.284 0.000 1.180 136 T CB -0.196 68.359 68.868 -0.522 0.000 0.865 136 T HN 0.130 nan 8.240 nan 0.000 0.403 137 S N 2.268 117.871 115.700 -0.161 0.000 2.505 137 S HA 0.322 4.794 4.470 0.002 0.000 0.280 137 S C -1.878 172.615 174.600 -0.178 0.000 1.197 137 S CA -1.744 56.371 58.200 -0.142 0.000 1.138 137 S CB 1.125 64.294 63.200 -0.052 0.000 1.010 137 S HN 0.153 nan 8.310 nan 0.000 0.480 138 P HA 0.025 nan 4.420 nan 0.000 0.225 138 P C 0.884 178.093 177.300 -0.151 0.000 1.156 138 P CA 0.637 63.550 63.100 -0.311 0.000 0.787 138 P CB -0.001 31.414 31.700 -0.475 0.000 0.802 139 F N 0.878 120.855 119.950 0.045 0.000 2.234 139 F HA 0.064 4.592 4.527 0.001 0.000 0.296 139 F C 2.413 178.233 175.800 0.033 0.000 1.089 139 F CA 0.958 58.981 58.000 0.037 0.000 1.343 139 F CB -1.271 37.738 39.000 0.015 0.000 1.040 139 F HN -0.167 nan 8.300 nan 0.000 0.498 140 K N -0.425 120.065 120.400 0.149 0.000 2.025 140 K HA -0.178 4.143 4.320 0.002 0.000 0.207 140 K C 2.006 178.639 176.600 0.054 0.000 1.049 140 K CA 1.350 57.669 56.287 0.054 0.000 0.933 140 K CB -0.823 31.652 32.500 -0.040 0.000 0.714 140 K HN 0.219 nan 8.250 nan 0.000 0.438 141 Y N 1.720 121.979 120.300 -0.069 0.000 2.040 141 Y HA -0.400 4.150 4.550 0.001 0.000 0.275 141 Y C 2.321 178.224 175.900 0.005 0.000 1.171 141 Y CA 1.967 60.045 58.100 -0.036 0.000 1.123 141 Y CB -0.306 38.153 38.460 -0.002 0.000 0.963 141 Y HN 0.082 nan 8.280 nan 0.000 0.493 142 Q N -0.128 119.776 119.800 0.174 0.000 2.096 142 Q HA -0.239 4.102 4.340 0.002 0.000 0.208 142 Q C 2.717 178.709 176.000 -0.014 0.000 0.993 142 Q CA 2.455 58.302 55.803 0.073 0.000 0.862 142 Q CB -0.614 28.224 28.738 0.167 0.000 0.915 142 Q HN 0.511 nan 8.270 nan 0.000 0.416 143 S N -1.279 114.430 115.700 0.015 0.000 2.345 143 S HA -0.070 4.401 4.470 0.002 0.000 0.219 143 S C 1.574 176.144 174.600 -0.050 0.000 1.031 143 S CA 0.680 58.874 58.200 -0.010 0.000 0.984 143 S CB -0.127 63.080 63.200 0.011 0.000 0.874 143 S HN 0.226 nan 8.310 nan 0.000 0.451 144 L N 1.485 122.669 121.223 -0.064 0.000 1.982 144 L HA 0.321 4.662 4.340 0.002 0.000 0.206 144 L C 1.170 177.974 176.870 -0.111 0.000 1.078 144 L CA 1.190 55.981 54.840 -0.082 0.000 0.749 144 L CB -1.518 40.489 42.059 -0.085 0.000 0.894 144 L HN 0.342 nan 8.230 nan 0.000 0.436 145 L N 1.333 122.445 121.223 -0.186 0.000 2.617 145 L HA 0.007 4.348 4.340 0.002 0.000 0.282 145 L C 0.949 177.690 176.870 -0.215 0.000 1.174 145 L CA -0.178 54.540 54.840 -0.205 0.000 1.016 145 L CB -0.098 41.795 42.059 -0.277 0.000 1.337 145 L HN 0.394 nan 8.230 nan 0.000 0.460 146 T N 0.960 115.436 114.554 -0.130 0.000 2.771 146 T HA 0.124 4.475 4.350 0.002 0.000 0.290 146 T C 1.255 175.870 174.700 -0.141 0.000 1.005 146 T CA -0.369 61.657 62.100 -0.124 0.000 0.944 146 T CB 1.166 69.980 68.868 -0.091 0.000 1.147 146 T HN 0.392 nan 8.240 nan 0.000 0.534 147 K N 0.210 120.516 120.400 -0.158 0.000 2.098 147 K HA 0.095 4.416 4.320 0.002 0.000 0.203 147 K C 2.067 178.538 176.600 -0.214 0.000 1.051 147 K CA 0.845 56.995 56.287 -0.228 0.000 0.957 147 K CB -0.421 31.943 32.500 -0.227 0.000 0.738 147 K HN 0.581 nan 8.250 nan 0.000 0.447 148 N N 1.051 119.666 118.700 -0.142 0.000 2.571 148 N HA -0.107 4.634 4.740 0.002 0.000 0.189 148 N C 1.527 177.001 175.510 -0.059 0.000 1.154 148 N CA 0.588 53.577 53.050 -0.101 0.000 0.907 148 N CB 0.358 38.797 38.487 -0.079 0.000 0.977 148 N HN 0.236 nan 8.380 nan 0.000 0.449 149 K N 1.033 121.403 120.400 -0.051 0.000 2.172 149 K HA 0.167 4.489 4.320 0.002 0.000 0.203 149 K C 2.082 178.714 176.600 0.053 0.000 1.040 149 K CA 0.479 56.766 56.287 -0.000 0.000 0.974 149 K CB 0.033 32.529 32.500 -0.006 0.000 0.857 149 K HN -0.066 nan 8.250 nan 0.000 0.464 150 A N 1.516 124.356 122.820 0.032 0.000 1.908 150 A HA -0.193 4.129 4.320 0.002 0.000 0.218 150 A C 2.086 179.761 177.584 0.152 0.000 1.181 150 A CA 1.705 53.813 52.037 0.118 0.000 0.627 150 A CB -0.531 18.369 19.000 -0.166 0.000 0.818 150 A HN 0.293 nan 8.150 nan 0.000 0.445 151 R N -1.153 119.307 120.500 -0.066 0.000 2.096 151 R HA -0.055 4.287 4.340 0.002 0.000 0.235 151 R C 1.973 178.357 176.300 0.141 0.000 1.127 151 R CA 1.330 57.426 56.100 -0.007 0.000 0.968 151 R CB -0.562 29.635 30.300 -0.172 0.000 0.861 151 R HN 0.348 nan 8.270 nan 0.000 0.440 152 V N 0.955 120.925 119.914 0.093 0.000 2.515 152 V HA -0.201 3.920 4.120 0.002 0.000 0.250 152 V C 1.949 178.128 176.094 0.142 0.000 1.058 152 V CA 1.286 63.645 62.300 0.098 0.000 1.064 152 V CB -0.274 31.581 31.823 0.054 0.000 0.675 152 V HN 0.250 nan 8.190 nan 0.000 0.461 153 I N -0.242 120.448 120.570 0.200 0.000 2.179 153 I HA -0.196 3.975 4.170 0.002 0.000 0.242 153 I C 2.376 178.630 176.117 0.229 0.000 1.088 153 I CA 1.672 63.098 61.300 0.210 0.000 1.357 153 I CB -1.168 37.017 38.000 0.309 0.000 1.051 153 I HN 0.224 nan 8.210 nan 0.000 0.409 154 I N 0.413 121.190 120.570 0.344 0.000 2.286 154 I HA -0.230 3.941 4.170 0.002 0.000 0.248 154 I C 2.565 178.904 176.117 0.369 0.000 1.115 154 I CA 1.106 62.636 61.300 0.384 0.000 1.392 154 I CB -1.303 36.979 38.000 0.469 0.000 1.065 154 I HN 0.210 nan 8.210 nan 0.000 0.418 155 L N 0.471 121.847 121.223 0.255 0.000 2.017 155 L HA -0.195 4.146 4.340 0.002 0.000 0.208 155 L C 2.520 179.498 176.870 0.181 0.000 1.073 155 L CA 1.802 56.760 54.840 0.197 0.000 0.745 155 L CB -0.712 41.418 42.059 0.118 0.000 0.894 155 L HN 0.124 nan 8.230 nan 0.000 0.432 156 M N -1.354 118.324 119.600 0.130 0.000 2.082 156 M HA -0.201 4.281 4.480 0.002 0.000 0.258 156 M C 2.089 178.418 176.300 0.049 0.000 1.069 156 M CA 1.964 57.310 55.300 0.077 0.000 1.102 156 M CB -0.465 32.169 32.600 0.057 0.000 1.336 156 M HN 0.128 nan 8.290 nan 0.000 0.404 157 V N -1.073 118.866 119.914 0.042 0.000 2.287 157 V HA -0.309 3.812 4.120 0.002 0.000 0.248 157 V C 1.820 177.796 176.094 -0.196 0.000 1.053 157 V CA 2.229 64.466 62.300 -0.106 0.000 1.027 157 V CB -0.853 30.880 31.823 -0.150 0.000 0.646 157 V HN 0.684 nan 8.190 nan 0.000 0.447 158 W N -1.063 120.222 121.300 -0.026 0.000 2.584 158 W HA 0.142 4.803 4.660 0.002 0.000 0.264 158 W C 2.177 178.671 176.519 -0.041 0.000 1.264 158 W CA 0.249 57.570 57.345 -0.040 0.000 1.306 158 W CB -0.320 29.117 29.460 -0.040 0.000 1.110 158 W HN 0.148 nan 8.180 nan 0.000 0.606 159 I N -0.665 119.988 120.570 0.140 0.000 2.252 159 I HA -0.270 3.901 4.170 0.002 0.000 0.245 159 I C 2.071 178.206 176.117 0.031 0.000 1.102 159 I CA 0.980 62.325 61.300 0.074 0.000 1.385 159 I CB -0.418 37.618 38.000 0.061 0.000 1.064 159 I HN -0.226 nan 8.210 nan 0.000 0.414 160 V N -0.246 119.666 119.914 -0.002 0.000 2.283 160 V HA -0.248 3.873 4.120 0.002 0.000 0.243 160 V C 2.458 178.522 176.094 -0.049 0.000 1.039 160 V CA 1.956 64.238 62.300 -0.030 0.000 1.016 160 V CB -0.556 31.233 31.823 -0.058 0.000 0.650 160 V HN 0.358 nan 8.190 nan 0.000 0.449 161 S N 0.724 116.363 115.700 -0.102 0.000 2.389 161 S HA -0.270 4.201 4.470 0.002 0.000 0.231 161 S C 2.007 176.593 174.600 -0.024 0.000 1.052 161 S CA 1.813 59.934 58.200 -0.133 0.000 1.053 161 S CB -0.890 62.146 63.200 -0.273 0.000 0.886 161 S HN 0.731 nan 8.310 nan 0.000 0.456 162 G N 1.232 110.051 108.800 0.032 0.000 2.404 162 G HA2 -0.097 3.864 3.960 0.002 0.000 0.215 162 G HA3 -0.097 3.864 3.960 0.002 0.000 0.215 162 G C 1.250 176.190 174.900 0.067 0.000 1.174 162 G CA 0.512 45.655 45.100 0.073 0.000 0.780 162 G HN 0.338 nan 8.290 nan 0.000 0.537 163 L N 0.935 122.177 121.223 0.031 0.000 2.046 163 L HA -0.017 4.324 4.340 0.002 0.000 0.208 163 L C 3.003 179.893 176.870 0.033 0.000 1.077 163 L CA 2.105 56.963 54.840 0.030 0.000 0.747 163 L CB -1.242 40.837 42.059 0.033 0.000 0.896 163 L HN 0.326 nan 8.230 nan 0.000 0.432 164 T N -2.252 112.309 114.554 0.011 0.000 3.035 164 T HA -0.059 4.293 4.350 0.002 0.000 0.268 164 T C 1.869 176.593 174.700 0.040 0.000 1.109 164 T CA 1.373 63.470 62.100 -0.005 0.000 1.119 164 T CB 0.075 68.908 68.868 -0.059 0.000 0.900 164 T HN 0.574 nan 8.240 nan 0.000 0.503 165 S N -0.898 114.816 115.700 0.023 0.000 2.942 165 S HA 0.265 4.736 4.470 0.002 0.000 0.220 165 S C 1.593 176.094 174.600 -0.165 0.000 0.945 165 S CA -0.171 57.995 58.200 -0.057 0.000 0.851 165 S CB -0.861 62.292 63.200 -0.078 0.000 0.820 165 S HN 0.390 nan 8.310 nan 0.000 0.624 166 F N 1.831 121.669 119.950 -0.186 0.000 2.163 166 F HA 0.278 4.806 4.527 0.002 0.000 0.297 166 F C 2.379 178.037 175.800 -0.238 0.000 1.094 166 F CA 0.763 58.621 58.000 -0.237 0.000 1.290 166 F CB -0.186 38.668 39.000 -0.243 0.000 1.017 166 F HN 0.180 nan 8.300 nan 0.000 0.483 167 L N 0.703 121.888 121.223 -0.064 0.000 1.994 167 L HA -0.138 4.203 4.340 0.002 0.000 0.208 167 L C -0.498 176.067 176.870 -0.509 0.000 1.071 167 L CA 1.852 56.519 54.840 -0.288 0.000 0.745 167 L CB -1.526 40.394 42.059 -0.232 0.000 0.892 167 L HN 0.072 nan 8.230 nan 0.000 0.431 168 P HA -0.016 nan 4.420 nan 0.000 0.228 168 P C 1.766 179.073 177.300 0.012 0.000 1.166 168 P CA 0.992 64.106 63.100 0.022 0.000 0.812 168 P CB 0.233 32.273 31.700 0.566 0.000 0.857 169 I N -0.504 119.962 120.570 -0.172 0.000 2.162 169 I HA -0.211 3.960 4.170 0.002 0.000 0.238 169 I C 2.664 178.687 176.117 -0.155 0.000 1.076 169 I CA 1.384 62.433 61.300 -0.419 0.000 1.353 169 I CB -0.642 36.914 38.000 -0.741 0.000 1.063 169 I HN -0.126 nan 8.210 nan 0.000 0.408 170 Q N 0.276 119.953 119.800 -0.206 0.000 2.135 170 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 170 Q C 2.013 178.012 176.000 -0.001 0.000 0.981 170 Q CA 1.687 57.443 55.803 -0.078 0.000 0.856 170 Q CB -0.052 28.631 28.738 -0.092 0.000 0.902 170 Q HN 0.354 nan 8.270 nan 0.000 0.425 171 M N -0.981 118.508 119.600 -0.184 0.000 2.618 171 M HA -0.022 4.459 4.480 0.002 0.000 0.240 171 M C -0.232 176.075 176.300 0.011 0.000 1.123 171 M CA 0.685 55.814 55.300 -0.285 0.000 1.060 171 M CB -0.158 31.893 32.600 -0.914 0.000 1.535 171 M HN 0.360 nan 8.290 nan 0.000 0.507 172 H N -3.794 115.290 119.070 0.023 0.000 3.415 172 H HA -0.186 4.371 4.556 0.002 0.000 0.213 172 H C 0.439 175.922 175.328 0.258 0.000 1.091 172 H CA 1.052 57.170 56.048 0.116 0.000 1.182 172 H CB -2.263 27.533 29.762 0.057 0.000 1.160 172 H HN 0.478 nan 8.280 nan 0.000 0.319 173 W N 0.373 121.795 121.300 0.203 0.000 2.721 173 W HA 0.024 4.685 4.660 0.002 0.000 0.245 173 W C 2.234 178.865 176.519 0.187 0.000 1.276 173 W CA 1.131 58.579 57.345 0.171 0.000 1.342 173 W CB -1.147 28.430 29.460 0.194 0.000 1.135 173 W HN 0.613 nan 8.180 nan 0.000 0.654 174 Y N 0.396 120.769 120.300 0.123 0.000 2.503 174 Y HA 0.331 4.882 4.550 0.002 0.000 0.277 174 Y C 1.301 177.112 175.900 -0.148 0.000 1.102 174 Y CA -0.350 57.642 58.100 -0.179 0.000 1.261 174 Y CB -0.450 37.620 38.460 -0.650 0.000 1.096 174 Y HN -0.428 nan 8.280 nan 0.000 0.546 175 R N 2.461 122.577 120.500 -0.639 0.000 2.619 175 R HA 0.096 4.437 4.340 0.002 0.000 0.268 175 R C 0.243 176.404 176.300 -0.232 0.000 0.990 175 R CA 0.755 56.426 56.100 -0.714 0.000 1.092 175 R CB -0.090 29.831 30.300 -0.632 0.000 0.935 175 R HN 0.510 nan 8.270 nan 0.000 0.415 176 A N 1.470 124.278 122.820 -0.020 0.000 2.257 176 A HA 0.356 4.677 4.320 0.002 0.000 0.289 176 A C 1.072 178.669 177.584 0.023 0.000 1.095 176 A CA -0.041 52.021 52.037 0.042 0.000 0.836 176 A CB 0.472 19.502 19.000 0.050 0.000 1.111 176 A HN 0.775 nan 8.150 nan 0.000 0.497 177 T N -1.801 112.762 114.554 0.014 0.000 2.978 177 T HA 0.121 4.472 4.350 0.002 0.000 0.248 177 T C 0.723 175.380 174.700 -0.072 0.000 1.018 177 T CA 0.584 62.672 62.100 -0.019 0.000 1.026 177 T CB -0.591 68.283 68.868 0.010 0.000 1.032 177 T HN 0.859 nan 8.240 nan 0.000 0.485 178 H N 1.689 120.671 119.070 -0.147 0.000 2.897 178 H HA 0.244 4.801 4.556 0.002 0.000 0.347 178 H C 1.339 176.535 175.328 -0.220 0.000 1.068 178 H CA -0.070 55.874 56.048 -0.172 0.000 1.426 178 H CB 0.919 30.565 29.762 -0.194 0.000 1.410 178 H HN 0.055 nan 8.280 nan 0.000 0.597 179 Q N 1.699 121.404 119.800 -0.158 0.000 2.133 179 Q HA -0.247 4.094 4.340 0.002 0.000 0.208 179 Q C 2.180 177.980 176.000 -0.332 0.000 0.991 179 Q CA 2.312 57.993 55.803 -0.203 0.000 0.867 179 Q CB -0.252 28.427 28.738 -0.097 0.000 0.911 179 Q HN 0.869 nan 8.270 nan 0.000 0.417 180 E N -1.165 118.835 120.200 -0.334 0.000 2.097 180 E HA -0.268 4.083 4.350 0.002 0.000 0.196 180 E C 1.627 177.771 176.600 -0.761 0.000 1.000 180 E CA 1.319 57.487 56.400 -0.386 0.000 0.804 180 E CB -0.221 29.376 29.700 -0.171 0.000 0.740 180 E HN 0.495 nan 8.360 nan 0.000 0.454 181 A N 0.998 122.982 122.820 -1.393 0.000 1.898 181 A HA -0.095 4.226 4.320 0.002 0.000 0.214 181 A C 2.070 178.969 177.584 -1.141 0.000 1.183 181 A CA 0.842 51.901 52.037 -1.630 0.000 0.622 181 A CB -0.325 17.562 19.000 -1.855 0.000 0.824 181 A HN 0.266 nan 8.150 nan 0.000 0.444 182 I N 1.404 121.573 120.570 -0.668 0.000 2.248 182 I HA -0.253 3.918 4.170 0.002 0.000 0.248 182 I C 1.773 177.786 176.117 -0.173 0.000 1.107 182 I CA 1.404 62.547 61.300 -0.263 0.000 1.373 182 I CB -1.731 36.170 38.000 -0.164 0.000 1.055 182 I HN 0.337 nan 8.210 nan 0.000 0.418 183 N N 0.315 118.884 118.700 -0.219 0.000 2.106 183 N HA -0.151 4.590 4.740 0.002 0.000 0.188 183 N C 2.091 177.558 175.510 -0.071 0.000 1.029 183 N CA 1.382 54.366 53.050 -0.110 0.000 0.848 183 N CB -0.956 37.469 38.487 -0.103 0.000 1.007 183 N HN 0.384 nan 8.380 nan 0.000 0.423 184 c N 0.863 119.370 118.600 -0.156 0.000 2.429 184 c HA -0.119 4.452 4.570 0.002 0.000 0.277 184 c C 2.414 176.547 174.090 0.072 0.000 1.262 184 c CA 0.470 56.780 56.329 -0.033 0.000 1.733 184 c CB -1.400 41.120 42.510 0.016 0.000 2.010 184 c HN 0.359 nan 8.230 nan 0.000 0.483 185 Y N 1.488 121.800 120.300 0.021 0.000 2.274 185 Y HA -0.008 4.543 4.550 0.002 0.000 0.290 185 Y C 2.671 178.603 175.900 0.053 0.000 1.145 185 Y CA 1.178 59.286 58.100 0.014 0.000 1.203 185 Y CB -1.360 37.053 38.460 -0.078 0.000 0.984 185 Y HN 0.428 nan 8.280 nan 0.000 0.533 186 A N -0.193 122.737 122.820 0.182 0.000 1.898 186 A HA -0.082 4.239 4.320 0.002 0.000 0.214 186 A C 1.005 178.677 177.584 0.146 0.000 1.183 186 A CA 0.475 52.597 52.037 0.142 0.000 0.622 186 A CB -0.488 18.566 19.000 0.090 0.000 0.824 186 A HN 0.246 nan 8.150 nan 0.000 0.444 187 E N 1.022 121.305 120.200 0.138 0.000 2.265 187 E HA 0.092 4.443 4.350 0.002 0.000 0.272 187 E C 0.651 177.376 176.600 0.207 0.000 1.067 187 E CA 0.031 56.519 56.400 0.147 0.000 0.900 187 E CB 0.335 30.108 29.700 0.122 0.000 1.017 187 E HN 0.401 nan 8.360 nan 0.000 0.431 188 E N 2.432 122.757 120.200 0.210 0.000 2.268 188 E HA -0.125 4.226 4.350 0.002 0.000 0.195 188 E C 1.238 178.041 176.600 0.339 0.000 0.995 188 E CA 1.539 58.103 56.400 0.273 0.000 0.836 188 E CB 0.060 29.890 29.700 0.216 0.000 0.763 188 E HN 0.713 nan 8.360 nan 0.000 0.491 189 T N -2.143 112.569 114.554 0.263 0.000 3.129 189 T HA 0.045 4.396 4.350 0.002 0.000 0.251 189 T C 0.971 175.883 174.700 0.353 0.000 1.117 189 T CA -0.270 61.999 62.100 0.281 0.000 1.034 189 T CB -0.305 68.658 68.868 0.158 0.000 0.968 189 T HN -0.013 nan 8.240 nan 0.000 0.526 190 c N 1.082 119.871 118.600 0.314 0.000 2.307 190 c HA 0.713 5.284 4.570 0.002 0.000 0.340 190 c C 0.750 174.973 174.090 0.222 0.000 1.275 190 c CA -0.931 55.557 56.329 0.266 0.000 1.811 190 c CB -0.357 42.273 42.510 0.200 0.000 2.372 190 c HN 0.688 nan 8.230 nan 0.000 0.531 191 c N 5.952 124.655 118.600 0.172 0.000 3.246 191 c HA 0.371 4.942 4.570 0.002 0.000 0.204 191 c C -0.649 173.420 174.090 -0.035 0.000 1.879 191 c CA -0.507 55.733 56.329 -0.149 0.000 1.318 191 c CB -1.690 40.183 42.510 -1.061 0.000 2.288 191 c HN 0.934 nan 8.230 nan 0.000 0.530 192 D N 1.410 121.855 120.400 0.075 0.000 2.249 192 D HA 0.259 4.901 4.640 0.002 0.000 0.246 192 D C -0.341 175.889 176.300 -0.116 0.000 1.114 192 D CA 0.026 53.986 54.000 -0.066 0.000 0.854 192 D CB 0.789 41.434 40.800 -0.259 0.000 1.132 192 D HN 0.439 nan 8.370 nan 0.000 0.461 193 F N 3.367 123.194 119.950 -0.204 0.000 2.471 193 F HA 0.337 4.865 4.527 0.002 0.000 0.365 193 F C -1.152 174.542 175.800 -0.177 0.000 1.095 193 F CA -0.490 57.492 58.000 -0.031 0.000 1.174 193 F CB -0.077 38.958 39.000 0.058 0.000 1.105 193 F HN 0.088 nan 8.300 nan 0.000 0.535 194 F N 4.203 124.007 119.950 -0.244 0.000 2.460 194 F HA 0.421 4.949 4.527 0.002 0.000 0.341 194 F C 0.042 175.578 175.800 -0.440 0.000 1.130 194 F CA -0.684 57.146 58.000 -0.284 0.000 0.962 194 F CB 1.701 40.604 39.000 -0.160 0.000 1.171 194 F HN 0.468 nan 8.300 nan 0.000 0.436 195 T N -0.437 113.943 114.554 -0.290 0.000 2.950 195 T HA 0.488 4.839 4.350 0.002 0.000 0.288 195 T C -0.446 174.249 174.700 -0.008 0.000 1.035 195 T CA -1.246 60.740 62.100 -0.190 0.000 1.028 195 T CB 1.615 70.427 68.868 -0.093 0.000 1.109 195 T HN 0.558 nan 8.240 nan 0.000 0.514 196 N N 0.526 119.257 118.700 0.051 0.000 2.518 196 N HA 0.155 4.896 4.740 0.002 0.000 0.283 196 N C 1.166 176.746 175.510 0.118 0.000 1.119 196 N CA -0.859 52.238 53.050 0.078 0.000 0.983 196 N CB 1.043 39.579 38.487 0.080 0.000 1.139 196 N HN 0.746 nan 8.380 nan 0.000 0.465 197 Q N 1.503 121.344 119.800 0.067 0.000 2.207 197 Q HA -0.369 3.972 4.340 0.002 0.000 0.215 197 Q C 1.660 177.723 176.000 0.105 0.000 1.006 197 Q CA 2.568 58.408 55.803 0.062 0.000 0.903 197 Q CB -0.361 28.390 28.738 0.022 0.000 0.947 197 Q HN 0.909 nan 8.270 nan 0.000 0.414 198 A N -0.825 122.066 122.820 0.117 0.000 1.930 198 A HA -0.164 4.158 4.320 0.002 0.000 0.215 198 A C 1.735 179.423 177.584 0.173 0.000 1.176 198 A CA 1.090 53.200 52.037 0.121 0.000 0.632 198 A CB -0.751 18.307 19.000 0.096 0.000 0.819 198 A HN 0.623 nan 8.150 nan 0.000 0.445 199 Y N 0.613 120.995 120.300 0.137 0.000 2.109 199 Y HA -0.088 4.463 4.550 0.002 0.000 0.285 199 Y C 2.703 178.730 175.900 0.212 0.000 1.131 199 Y CA 1.587 59.802 58.100 0.191 0.000 1.121 199 Y CB -0.462 38.144 38.460 0.243 0.000 0.987 199 Y HN 0.310 nan 8.280 nan 0.000 0.495 200 A N 0.574 123.676 122.820 0.470 0.000 1.917 200 A HA -0.245 4.076 4.320 0.002 0.000 0.219 200 A C 2.243 179.990 177.584 0.272 0.000 1.182 200 A CA 2.313 54.596 52.037 0.410 0.000 0.633 200 A CB -1.247 17.952 19.000 0.331 0.000 0.819 200 A HN 0.627 nan 8.150 nan 0.000 0.448 201 I N -0.609 120.073 120.570 0.187 0.000 2.133 201 I HA -0.242 3.929 4.170 0.002 0.000 0.238 201 I C 3.034 179.219 176.117 0.112 0.000 1.074 201 I CA 1.049 62.437 61.300 0.148 0.000 1.342 201 I CB -0.513 37.543 38.000 0.093 0.000 1.053 201 I HN 0.353 nan 8.210 nan 0.000 0.404 202 A N 0.527 123.374 122.820 0.045 0.000 1.892 202 A HA -0.289 4.032 4.320 0.002 0.000 0.218 202 A C 2.519 180.075 177.584 -0.046 0.000 1.188 202 A CA 2.625 54.655 52.037 -0.012 0.000 0.631 202 A CB -1.005 17.965 19.000 -0.049 0.000 0.822 202 A HN 0.514 nan 8.150 nan 0.000 0.447 203 S N -0.708 114.916 115.700 -0.126 0.000 2.383 203 S HA -0.109 4.363 4.470 0.002 0.000 0.227 203 S C 2.086 176.735 174.600 0.081 0.000 1.026 203 S CA 1.763 59.896 58.200 -0.112 0.000 0.981 203 S CB -0.574 62.457 63.200 -0.280 0.000 0.818 203 S HN 0.462 nan 8.310 nan 0.000 0.472 204 S N 1.693 117.536 115.700 0.238 0.000 2.368 204 S HA 0.059 4.530 4.470 0.002 0.000 0.225 204 S C 1.742 176.489 174.600 0.244 0.000 1.030 204 S CA 1.505 59.925 58.200 0.365 0.000 0.999 204 S CB -0.524 63.045 63.200 0.616 0.000 0.844 204 S HN 0.579 nan 8.310 nan 0.000 0.459 205 I N 0.849 121.569 120.570 0.249 0.000 2.202 205 I HA -0.135 4.036 4.170 0.002 0.000 0.242 205 I C 2.181 178.320 176.117 0.036 0.000 1.091 205 I CA 0.870 62.286 61.300 0.194 0.000 1.368 205 I CB -0.443 37.618 38.000 0.101 0.000 1.058 205 I HN 0.144 nan 8.210 nan 0.000 0.410 206 V N -0.132 119.771 119.914 -0.018 0.000 2.244 206 V HA -0.238 3.883 4.120 0.002 0.000 0.244 206 V C 2.485 178.498 176.094 -0.136 0.000 1.042 206 V CA 2.154 64.409 62.300 -0.074 0.000 1.006 206 V CB -0.507 31.273 31.823 -0.071 0.000 0.641 206 V HN 0.337 nan 8.190 nan 0.000 0.446 207 S N -1.328 114.276 115.700 -0.160 0.000 2.423 207 S HA -0.074 4.397 4.470 0.002 0.000 0.231 207 S C 1.490 175.873 174.600 -0.362 0.000 1.014 207 S CA 1.926 59.978 58.200 -0.247 0.000 0.965 207 S CB -0.122 62.959 63.200 -0.199 0.000 0.785 207 S HN 0.624 nan 8.310 nan 0.000 0.495 208 F N -0.857 118.699 119.950 -0.658 0.000 2.212 208 F HA 0.285 4.813 4.527 0.002 0.000 0.262 208 F C 1.332 176.837 175.800 -0.493 0.000 0.906 208 F CA -0.378 57.135 58.000 -0.812 0.000 1.127 208 F CB -0.362 37.587 39.000 -1.751 0.000 1.178 208 F HN 0.031 nan 8.300 nan 0.000 0.779 209 Y N 0.385 120.439 120.300 -0.409 0.000 2.181 209 Y HA -0.161 4.391 4.550 0.002 0.000 0.288 209 Y C 2.474 178.189 175.900 -0.309 0.000 1.146 209 Y CA 1.805 59.667 58.100 -0.396 0.000 1.164 209 Y CB -1.028 37.352 38.460 -0.133 0.000 0.982 209 Y HN -0.063 nan 8.280 nan 0.000 0.515 210 V N 0.805 120.668 119.914 -0.085 0.000 2.255 210 V HA -0.249 3.872 4.120 0.002 0.000 0.247 210 V C -0.459 175.532 176.094 -0.171 0.000 1.051 210 V CA 2.241 64.480 62.300 -0.101 0.000 1.018 210 V CB -1.677 30.095 31.823 -0.084 0.000 0.641 210 V HN 0.296 nan 8.190 nan 0.000 0.445 211 P HA -0.135 nan 4.420 nan 0.000 0.219 211 P C 1.795 178.922 177.300 -0.289 0.000 1.146 211 P CA 1.109 64.047 63.100 -0.270 0.000 0.808 211 P CB -0.032 31.499 31.700 -0.282 0.000 0.779 212 L N -0.578 120.438 121.223 -0.346 0.000 2.005 212 L HA -0.118 4.223 4.340 0.002 0.000 0.207 212 L C 2.150 178.915 176.870 -0.175 0.000 1.072 212 L CA 1.787 56.468 54.840 -0.264 0.000 0.744 212 L CB -1.194 40.528 42.059 -0.562 0.000 0.895 212 L HN -0.217 nan 8.230 nan 0.000 0.433 213 V N 0.323 120.154 119.914 -0.139 0.000 2.252 213 V HA -0.370 3.751 4.120 0.002 0.000 0.249 213 V C 2.543 178.596 176.094 -0.069 0.000 1.056 213 V CA 2.503 64.768 62.300 -0.058 0.000 1.022 213 V CB -0.684 31.151 31.823 0.019 0.000 0.641 213 V HN 0.472 nan 8.190 nan 0.000 0.445 214 I N -0.837 119.662 120.570 -0.118 0.000 2.118 214 I HA -0.366 3.805 4.170 0.002 0.000 0.241 214 I C 2.583 178.540 176.117 -0.266 0.000 1.070 214 I CA 2.182 63.382 61.300 -0.167 0.000 1.327 214 I CB -0.342 37.542 38.000 -0.193 0.000 1.034 214 I HN 0.280 nan 8.210 nan 0.000 0.405 215 M N -0.382 119.034 119.600 -0.308 0.000 2.213 215 M HA -0.174 4.307 4.480 0.002 0.000 0.263 215 M C 2.311 178.419 176.300 -0.320 0.000 1.062 215 M CA 1.341 56.399 55.300 -0.403 0.000 1.105 215 M CB -0.213 32.204 32.600 -0.304 0.000 1.385 215 M HN 0.126 nan 8.290 nan 0.000 0.417 216 V N -0.179 119.577 119.914 -0.263 0.000 2.237 216 V HA -0.255 3.866 4.120 0.002 0.000 0.245 216 V C 1.906 177.729 176.094 -0.451 0.000 1.046 216 V CA 2.000 64.081 62.300 -0.364 0.000 1.007 216 V CB -0.630 30.881 31.823 -0.519 0.000 0.638 216 V HN 0.303 nan 8.190 nan 0.000 0.445 217 F N -0.819 119.037 119.950 -0.157 0.000 2.502 217 F HA -0.021 4.507 4.527 0.002 0.000 0.298 217 F C 2.122 177.740 175.800 -0.304 0.000 1.111 217 F CA 0.615 58.507 58.000 -0.181 0.000 1.445 217 F CB -0.756 38.151 39.000 -0.155 0.000 1.081 217 F HN -0.083 nan 8.300 nan 0.000 0.558 218 V N -1.245 118.474 119.914 -0.325 0.000 2.346 218 V HA -0.271 3.850 4.120 0.002 0.000 0.244 218 V C 1.839 177.701 176.094 -0.386 0.000 1.037 218 V CA 1.716 63.655 62.300 -0.601 0.000 1.029 218 V CB -0.530 30.876 31.823 -0.694 0.000 0.663 218 V HN 0.348 nan 8.190 nan 0.000 0.454 219 Y N -0.659 119.561 120.300 -0.133 0.000 2.519 219 Y HA -0.075 4.476 4.550 0.002 0.000 0.287 219 Y C 2.653 178.565 175.900 0.019 0.000 1.128 219 Y CA 0.444 58.520 58.100 -0.038 0.000 1.282 219 Y CB 0.053 38.486 38.460 -0.044 0.000 1.027 219 Y HN 0.206 nan 8.280 nan 0.000 0.551 220 S N 0.164 115.927 115.700 0.105 0.000 2.345 220 S HA -0.140 4.331 4.470 0.002 0.000 0.220 220 S C 1.920 176.659 174.600 0.233 0.000 1.031 220 S CA 0.873 59.167 58.200 0.156 0.000 0.996 220 S CB -0.211 63.069 63.200 0.133 0.000 0.882 220 S HN 0.371 nan 8.310 nan 0.000 0.445 221 R N 0.728 121.307 120.500 0.131 0.000 2.237 221 R HA -0.007 4.334 4.340 0.002 0.000 0.219 221 R C 1.897 178.337 176.300 0.233 0.000 1.080 221 R CA 0.640 56.835 56.100 0.158 0.000 0.995 221 R CB -0.334 30.030 30.300 0.106 0.000 0.875 221 R HN 0.301 nan 8.270 nan 0.000 0.462 222 V N 0.132 120.200 119.914 0.256 0.000 2.379 222 V HA -0.195 3.927 4.120 0.002 0.000 0.243 222 V C 1.852 178.048 176.094 0.170 0.000 1.035 222 V CA 1.394 63.842 62.300 0.245 0.000 1.035 222 V CB -0.621 31.378 31.823 0.294 0.000 0.673 222 V HN 0.220 nan 8.190 nan 0.000 0.457 223 F N 2.397 122.392 119.950 0.074 0.000 2.102 223 F HA -0.270 4.258 4.527 0.002 0.000 0.298 223 F C 2.534 178.357 175.800 0.038 0.000 1.105 223 F CA 2.342 60.362 58.000 0.034 0.000 1.239 223 F CB -0.421 38.591 39.000 0.019 0.000 0.991 223 F HN 0.322 nan 8.300 nan 0.000 0.474 224 Q N 0.292 120.007 119.800 -0.142 0.000 2.016 224 Q HA -0.190 4.152 4.340 0.002 0.000 0.200 224 Q C 2.080 177.982 176.000 -0.164 0.000 0.978 224 Q CA 2.022 57.690 55.803 -0.225 0.000 0.833 224 Q CB -1.161 27.609 28.738 0.054 0.000 0.895 224 Q HN 0.599 nan 8.270 nan 0.000 0.427 225 E N 0.260 120.436 120.200 -0.039 0.000 2.209 225 E HA -0.175 4.176 4.350 0.002 0.000 0.196 225 E C 1.876 178.440 176.600 -0.061 0.000 0.993 225 E CA 0.870 57.257 56.400 -0.022 0.000 0.819 225 E CB -0.176 29.544 29.700 0.034 0.000 0.745 225 E HN 0.559 nan 8.360 nan 0.000 0.477 226 A N 0.676 123.438 122.820 -0.098 0.000 1.898 226 A HA -0.091 4.230 4.320 0.002 0.000 0.216 226 A C 1.013 178.516 177.584 -0.135 0.000 1.181 226 A CA 1.116 53.092 52.037 -0.103 0.000 0.620 226 A CB 0.112 19.051 19.000 -0.100 0.000 0.819 226 A HN 0.012 nan 8.150 nan 0.000 0.442 267 K N 0.832 121.255 120.400 0.039 0.000 2.217 267 K HA -0.078 4.243 4.320 0.002 0.000 0.202 267 K C 1.138 177.762 176.600 0.040 0.000 1.051 267 K CA 1.662 57.969 56.287 0.034 0.000 0.952 267 K CB -0.192 32.320 32.500 0.020 0.000 0.736 267 K HN 0.494 nan 8.250 nan 0.000 0.453 268 E N 0.189 120.416 120.200 0.045 0.000 2.153 268 E HA -0.187 4.165 4.350 0.002 0.000 0.194 268 E C 2.114 178.748 176.600 0.057 0.000 0.988 268 E CA 0.902 57.325 56.400 0.038 0.000 0.811 268 E CB -0.123 29.598 29.700 0.034 0.000 0.746 268 E HN 0.443 nan 8.360 nan 0.000 0.466 269 H N 0.809 119.884 119.070 0.009 0.000 2.329 269 H HA 0.045 4.602 4.556 0.002 0.000 0.306 269 H C 1.947 177.278 175.328 0.004 0.000 1.062 269 H CA 1.184 57.240 56.048 0.013 0.000 1.364 269 H CB 0.290 30.059 29.762 0.012 0.000 1.409 269 H HN -0.060 nan 8.280 nan 0.000 0.519 270 K N 0.154 120.646 120.400 0.153 0.000 2.280 270 K HA -0.057 4.264 4.320 0.002 0.000 0.202 270 K C 1.932 178.537 176.600 0.009 0.000 1.047 270 K CA 0.829 57.167 56.287 0.085 0.000 0.942 270 K CB 0.109 32.649 32.500 0.068 0.000 0.739 270 K HN 0.248 nan 8.250 nan 0.000 0.457 271 A N 0.402 123.217 122.820 -0.007 0.000 2.030 271 A HA 0.000 4.322 4.320 0.002 0.000 0.215 271 A C 1.821 179.368 177.584 -0.062 0.000 1.164 271 A CA 0.387 52.407 52.037 -0.029 0.000 0.697 271 A CB -0.132 18.860 19.000 -0.014 0.000 0.827 271 A HN 0.347 nan 8.150 nan 0.000 0.457 272 L N -0.755 120.414 121.223 -0.090 0.000 2.341 272 L HA 0.202 4.543 4.340 0.002 0.000 0.214 272 L C 1.905 178.665 176.870 -0.183 0.000 1.115 272 L CA 2.046 56.815 54.840 -0.118 0.000 0.820 272 L CB -0.268 41.728 42.059 -0.104 0.000 0.944 272 L HN 0.274 nan 8.230 nan 0.000 0.452 273 K N -0.429 119.852 120.400 -0.199 0.000 2.097 273 K HA -0.135 4.186 4.320 0.002 0.000 0.206 273 K C 1.755 178.280 176.600 -0.125 0.000 1.049 273 K CA 1.805 58.001 56.287 -0.151 0.000 0.933 273 K CB -0.190 32.278 32.500 -0.053 0.000 0.717 273 K HN 0.434 nan 8.250 nan 0.000 0.442 274 T N 2.091 116.573 114.554 -0.120 0.000 2.622 274 T HA -0.155 4.196 4.350 0.002 0.000 0.266 274 T C 1.603 176.181 174.700 -0.203 0.000 1.047 274 T CA 1.919 63.934 62.100 -0.142 0.000 1.159 274 T CB -0.307 68.492 68.868 -0.115 0.000 0.863 274 T HN 0.334 nan 8.240 nan 0.000 0.422 275 L N 0.783 121.871 121.223 -0.225 0.000 2.353 275 L HA 0.243 4.585 4.340 0.002 0.000 0.220 275 L C 2.386 179.085 176.870 -0.286 0.000 1.133 275 L CA 1.481 56.107 54.840 -0.357 0.000 0.798 275 L CB -1.439 40.395 42.059 -0.374 0.000 0.922 275 L HN 0.204 nan 8.230 nan 0.000 0.445 276 G N 0.619 109.304 108.800 -0.192 0.000 2.396 276 G HA2 -0.046 3.915 3.960 0.002 0.000 0.214 276 G HA3 -0.046 3.915 3.960 0.002 0.000 0.214 276 G C 1.540 176.363 174.900 -0.130 0.000 1.166 276 G CA 0.902 45.914 45.100 -0.145 0.000 0.793 276 G HN 0.463 nan 8.290 nan 0.000 0.533 277 I N 0.794 121.277 120.570 -0.144 0.000 2.142 277 I HA -0.116 4.055 4.170 0.002 0.000 0.240 277 I C 2.635 178.669 176.117 -0.138 0.000 1.078 277 I CA 0.751 61.966 61.300 -0.141 0.000 1.343 277 I CB -0.340 37.571 38.000 -0.150 0.000 1.046 277 I HN 0.109 nan 8.210 nan 0.000 0.405 278 I N 0.089 120.541 120.570 -0.196 0.000 2.052 278 I HA -0.366 3.805 4.170 0.002 0.000 0.235 278 I C 2.640 178.755 176.117 -0.003 0.000 1.046 278 I CA 1.830 63.018 61.300 -0.186 0.000 1.308 278 I CB -0.390 37.390 38.000 -0.368 0.000 1.031 278 I HN 0.285 nan 8.210 nan 0.000 0.395 279 M N 1.183 120.755 119.600 -0.047 0.000 2.229 279 M HA -0.052 4.429 4.480 0.002 0.000 0.264 279 M C 1.842 178.245 176.300 0.171 0.000 1.063 279 M CA 1.803 57.187 55.300 0.140 0.000 1.114 279 M CB -0.871 31.781 32.600 0.087 0.000 1.387 279 M HN 0.246 nan 8.290 nan 0.000 0.420 280 G N -1.342 107.488 108.800 0.050 0.000 2.556 280 G HA2 -0.180 3.782 3.960 0.002 0.000 0.215 280 G HA3 -0.180 3.782 3.960 0.002 0.000 0.215 280 G C 1.326 176.244 174.900 0.030 0.000 1.258 280 G CA 1.247 46.357 45.100 0.017 0.000 0.811 280 G HN 0.442 nan 8.290 nan 0.000 0.557 281 T N 1.096 115.646 114.554 -0.006 0.000 2.802 281 T HA -0.211 4.140 4.350 0.002 0.000 0.269 281 T C 1.863 176.635 174.700 0.119 0.000 1.062 281 T CA 1.457 63.533 62.100 -0.040 0.000 1.133 281 T CB -0.261 68.525 68.868 -0.138 0.000 0.852 281 T HN 0.262 nan 8.240 nan 0.000 0.485 282 F N 1.935 121.944 119.950 0.098 0.000 2.098 282 F HA -0.048 4.480 4.527 0.002 0.000 0.294 282 F C 2.436 178.378 175.800 0.238 0.000 1.107 282 F CA 1.294 59.420 58.000 0.210 0.000 1.234 282 F CB -0.973 38.166 39.000 0.231 0.000 1.002 282 F HN -0.003 nan 8.300 nan 0.000 0.472 283 T N 1.851 116.303 114.554 -0.169 0.000 2.701 283 T HA -0.200 4.151 4.350 0.002 0.000 0.263 283 T C 2.014 176.642 174.700 -0.119 0.000 1.040 283 T CA 1.652 63.638 62.100 -0.189 0.000 1.147 283 T CB -0.820 68.046 68.868 -0.003 0.000 0.865 283 T HN 0.375 nan 8.240 nan 0.000 0.426 284 L N 0.423 121.604 121.223 -0.070 0.000 2.270 284 L HA -0.146 4.195 4.340 0.002 0.000 0.217 284 L C 1.928 178.733 176.870 -0.109 0.000 1.107 284 L CA 1.659 56.456 54.840 -0.071 0.000 0.772 284 L CB -0.435 41.584 42.059 -0.067 0.000 0.902 284 L HN 0.324 nan 8.230 nan 0.000 0.439 285 C N -2.568 116.636 119.300 -0.161 0.000 2.609 285 C HA 0.154 4.615 4.460 0.002 0.000 0.305 285 C C 1.924 176.584 174.990 -0.550 0.000 1.319 285 C CA -0.160 58.671 59.018 -0.312 0.000 1.793 285 C CB -1.057 26.530 27.740 -0.254 0.000 2.260 285 C HN 0.796 nan 8.230 nan 0.000 0.535 286 W N -0.253 120.912 121.300 -0.225 0.000 2.792 286 W HA 0.301 4.962 4.660 0.002 0.000 0.262 286 W C 2.106 178.294 176.519 -0.552 0.000 1.212 286 W CA -0.329 56.813 57.345 -0.339 0.000 1.433 286 W CB -0.209 29.051 29.460 -0.333 0.000 1.004 286 W HN 0.039 nan 8.180 nan 0.000 0.608 287 L N 1.502 122.638 121.223 -0.144 0.000 2.017 287 L HA -0.059 4.282 4.340 0.002 0.000 0.208 287 L C -0.699 176.171 176.870 -0.000 0.000 1.073 287 L CA 1.999 56.833 54.840 -0.011 0.000 0.745 287 L CB -1.575 40.608 42.059 0.207 0.000 0.894 287 L HN -0.260 nan 8.230 nan 0.000 0.432 288 P HA -0.285 nan 4.420 nan 0.000 0.213 288 P C 1.646 178.924 177.300 -0.037 0.000 1.176 288 P CA 1.806 64.897 63.100 -0.014 0.000 0.919 288 P CB -0.296 31.382 31.700 -0.037 0.000 0.791 289 F N -1.107 118.733 119.950 -0.183 0.000 2.126 289 F HA -0.191 4.337 4.527 0.002 0.000 0.299 289 F C 2.067 177.661 175.800 -0.345 0.000 1.096 289 F CA 1.583 59.403 58.000 -0.299 0.000 1.255 289 F CB -0.898 37.907 39.000 -0.324 0.000 0.997 289 F HN -0.213 nan 8.300 nan 0.000 0.479 290 F N -0.304 119.467 119.950 -0.298 0.000 2.367 290 F HA -0.033 4.495 4.527 0.002 0.000 0.298 290 F C 2.286 178.076 175.800 -0.016 0.000 1.094 290 F CA 0.772 58.582 58.000 -0.317 0.000 1.409 290 F CB -0.353 38.248 39.000 -0.664 0.000 1.064 290 F HN -0.067 nan 8.300 nan 0.000 0.528 291 I N -1.133 119.542 120.570 0.175 0.000 2.439 291 I HA -0.198 3.973 4.170 0.002 0.000 0.251 291 I C 2.189 178.363 176.117 0.095 0.000 1.139 291 I CA 0.578 62.013 61.300 0.224 0.000 1.438 291 I CB -0.218 37.907 38.000 0.209 0.000 1.085 291 I HN -0.081 nan 8.210 nan 0.000 0.427 292 V N 1.097 120.995 119.914 -0.027 0.000 2.427 292 V HA -0.259 3.862 4.120 0.002 0.000 0.248 292 V C 2.181 178.282 176.094 0.011 0.000 1.051 292 V CA 1.671 63.948 62.300 -0.039 0.000 1.048 292 V CB -0.689 31.061 31.823 -0.122 0.000 0.666 292 V HN 0.453 nan 8.190 nan 0.000 0.456 293 N N 0.054 118.693 118.700 -0.102 0.000 2.166 293 N HA -0.116 4.625 4.740 0.002 0.000 0.186 293 N C 1.582 177.190 175.510 0.162 0.000 1.019 293 N CA 1.329 54.404 53.050 0.042 0.000 0.856 293 N CB -0.109 38.337 38.487 -0.069 0.000 0.993 293 N HN 0.297 nan 8.380 nan 0.000 0.426 294 I N 0.188 120.858 120.570 0.166 0.000 2.277 294 I HA -0.104 4.068 4.170 0.002 0.000 0.243 294 I C 2.260 178.443 176.117 0.110 0.000 1.094 294 I CA 0.539 61.928 61.300 0.148 0.000 1.393 294 I CB -1.272 36.819 38.000 0.151 0.000 1.078 294 I HN -0.129 nan 8.210 nan 0.000 0.417 295 V N 0.627 120.609 119.914 0.112 0.000 2.287 295 V HA -0.311 3.810 4.120 0.002 0.000 0.248 295 V C 2.560 178.740 176.094 0.143 0.000 1.053 295 V CA 1.976 64.338 62.300 0.104 0.000 1.027 295 V CB -1.060 30.818 31.823 0.091 0.000 0.646 295 V HN 0.504 nan 8.190 nan 0.000 0.447 296 H N -1.160 117.937 119.070 0.044 0.000 2.521 296 H HA -0.046 4.511 4.556 0.002 0.000 0.286 296 H C 2.243 177.586 175.328 0.026 0.000 1.034 296 H CA 1.056 57.122 56.048 0.030 0.000 1.278 296 H CB 0.493 30.272 29.762 0.029 0.000 1.386 296 H HN 0.274 nan 8.280 nan 0.000 0.567 297 V N 0.521 120.441 119.914 0.009 0.000 2.407 297 V HA -0.179 3.943 4.120 0.002 0.000 0.245 297 V C 2.001 178.067 176.094 -0.046 0.000 1.041 297 V CA 1.194 63.474 62.300 -0.034 0.000 1.040 297 V CB -0.069 31.782 31.823 0.046 0.000 0.671 297 V HN 0.254 nan 8.190 nan 0.000 0.455 298 I N -0.798 119.767 120.570 -0.008 0.000 2.402 298 I HA -0.098 4.073 4.170 0.002 0.000 0.221 298 I C 1.245 177.347 176.117 -0.025 0.000 1.059 298 I CA 0.719 62.014 61.300 -0.008 0.000 1.371 298 I CB -0.451 37.556 38.000 0.012 0.000 1.182 298 I HN 0.083 nan 8.210 nan 0.000 0.403 299 Q N 2.048 121.850 119.800 0.004 0.000 2.325 299 Q HA 0.008 4.349 4.340 0.002 0.000 0.256 299 Q C -0.694 175.315 176.000 0.015 0.000 1.142 299 Q CA -0.002 55.809 55.803 0.012 0.000 0.902 299 Q CB -0.066 28.694 28.738 0.036 0.000 1.350 299 Q HN 0.246 nan 8.270 nan 0.000 0.449 300 D N 3.050 123.416 120.400 -0.056 0.000 2.414 300 D HA -0.047 4.594 4.640 0.002 0.000 0.242 300 D C -0.554 175.777 176.300 0.052 0.000 1.129 300 D CA 0.059 53.995 54.000 -0.108 0.000 0.885 300 D CB 0.511 41.225 40.800 -0.143 0.000 1.198 300 D HN 0.515 nan 8.370 nan 0.000 0.437 301 N N 2.113 120.933 118.700 0.199 0.000 2.648 301 N HA -0.177 4.565 4.740 0.002 0.000 0.265 301 N C -0.465 175.110 175.510 0.110 0.000 1.100 301 N CA 0.441 53.581 53.050 0.151 0.000 0.715 301 N CB -0.981 37.545 38.487 0.064 0.000 0.881 301 N HN 0.524 nan 8.380 nan 0.000 0.548 302 L N -0.600 120.709 121.223 0.143 0.000 3.515 302 L HA 0.449 4.790 4.340 0.002 0.000 0.322 302 L C -0.595 176.294 176.870 0.033 0.000 1.225 302 L CA 0.200 55.091 54.840 0.084 0.000 1.104 302 L CB 0.660 42.778 42.059 0.098 0.000 1.506 302 L HN 0.259 nan 8.230 nan 0.000 0.624 303 I N -0.141 120.392 120.570 -0.060 0.000 2.533 303 I HA 0.366 4.537 4.170 0.002 0.000 0.290 303 I C -0.322 175.683 176.117 -0.186 0.000 1.056 303 I CA -0.328 60.887 61.300 -0.141 0.000 1.057 303 I CB 1.914 39.810 38.000 -0.174 0.000 1.240 303 I HN -0.076 nan 8.210 nan 0.000 0.423 304 R N 4.772 125.227 120.500 -0.075 0.000 2.410 304 R HA 0.366 4.708 4.340 0.002 0.000 0.288 304 R C 1.040 177.329 176.300 -0.018 0.000 1.051 304 R CA -0.731 55.341 56.100 -0.047 0.000 1.021 304 R CB 0.816 31.108 30.300 -0.014 0.000 1.032 304 R HN 0.401 nan 8.270 nan 0.000 0.481 305 K N 2.258 122.648 120.400 -0.017 0.000 2.113 305 K HA -0.231 4.090 4.320 0.002 0.000 0.208 305 K C 1.237 177.893 176.600 0.094 0.000 1.047 305 K CA 1.835 58.144 56.287 0.036 0.000 0.928 305 K CB 0.142 32.654 32.500 0.020 0.000 0.716 305 K HN 0.553 nan 8.250 nan 0.000 0.446 306 E N 0.400 120.632 120.200 0.052 0.000 2.049 306 E HA -0.175 4.176 4.350 0.002 0.000 0.198 306 E C 2.112 178.752 176.600 0.067 0.000 1.007 306 E CA 1.261 57.690 56.400 0.047 0.000 0.809 306 E CB -0.464 29.244 29.700 0.014 0.000 0.749 306 E HN -0.009 nan 8.360 nan 0.000 0.450 307 V N -0.054 119.901 119.914 0.067 0.000 2.283 307 V HA -0.245 3.876 4.120 0.002 0.000 0.243 307 V C 1.974 178.146 176.094 0.130 0.000 1.039 307 V CA 1.837 64.180 62.300 0.073 0.000 1.016 307 V CB -0.522 31.327 31.823 0.044 0.000 0.650 307 V HN 0.297 nan 8.190 nan 0.000 0.449 308 Y N 0.714 121.031 120.300 0.028 0.000 2.114 308 Y HA -0.302 4.249 4.550 0.002 0.000 0.282 308 Y C 2.217 178.236 175.900 0.198 0.000 1.165 308 Y CA 2.268 60.427 58.100 0.099 0.000 1.148 308 Y CB -0.233 38.256 38.460 0.049 0.000 0.972 308 Y HN 0.224 nan 8.280 nan 0.000 0.504 309 I N -0.748 120.017 120.570 0.324 0.000 2.202 309 I HA -0.279 3.892 4.170 0.002 0.000 0.242 309 I C 2.335 178.537 176.117 0.142 0.000 1.091 309 I CA 1.282 62.725 61.300 0.238 0.000 1.368 309 I CB -0.629 37.501 38.000 0.218 0.000 1.058 309 I HN 0.278 nan 8.210 nan 0.000 0.410 310 L N 0.729 121.999 121.223 0.079 0.000 2.079 310 L HA -0.204 4.137 4.340 0.002 0.000 0.210 310 L C 2.291 179.179 176.870 0.029 0.000 1.081 310 L CA 1.874 56.737 54.840 0.040 0.000 0.752 310 L CB -0.365 41.713 42.059 0.031 0.000 0.896 310 L HN 0.162 nan 8.230 nan 0.000 0.433 311 L N -0.851 120.384 121.223 0.021 0.000 2.109 311 L HA -0.185 4.156 4.340 0.002 0.000 0.207 311 L C 2.296 179.070 176.870 -0.161 0.000 1.086 311 L CA 1.653 56.484 54.840 -0.015 0.000 0.760 311 L CB -0.629 41.462 42.059 0.054 0.000 0.910 311 L HN 0.433 nan 8.230 nan 0.000 0.437 312 N N -0.813 117.706 118.700 -0.302 0.000 2.142 312 N HA -0.210 4.531 4.740 0.002 0.000 0.186 312 N C 1.697 176.724 175.510 -0.805 0.000 1.023 312 N CA 0.971 53.493 53.050 -0.880 0.000 0.852 312 N CB -0.067 37.817 38.487 -1.005 0.000 0.998 312 N HN 0.210 nan 8.380 nan 0.000 0.424 313 W N 0.963 121.875 121.300 -0.647 0.000 2.421 313 W HA 0.037 4.698 4.660 0.002 0.000 0.270 313 W C 1.685 178.021 176.519 -0.305 0.000 1.233 313 W CA 0.374 57.433 57.345 -0.476 0.000 1.226 313 W CB -0.158 29.126 29.460 -0.293 0.000 1.121 313 W HN 0.133 nan 8.180 nan 0.000 0.579 314 I N -0.698 119.759 120.570 -0.188 0.000 2.286 314 I HA -0.121 4.051 4.170 0.002 0.000 0.245 314 I C 2.693 178.552 176.117 -0.429 0.000 1.104 314 I CA 1.603 62.778 61.300 -0.209 0.000 1.397 314 I CB -1.030 36.865 38.000 -0.175 0.000 1.072 314 I HN -0.006 nan 8.210 nan 0.000 0.417 315 G N -0.453 107.819 108.800 -0.879 0.000 2.408 315 G HA2 -0.249 3.713 3.960 0.002 0.000 0.217 315 G HA3 -0.249 3.713 3.960 0.002 0.000 0.217 315 G C 1.649 176.150 174.900 -0.666 0.000 1.150 315 G CA 0.500 44.576 45.100 -1.707 0.000 0.776 315 G HN 0.360 nan 8.290 nan 0.000 0.542 316 Y N -0.238 119.724 120.300 -0.564 0.000 2.256 316 Y HA -0.126 4.425 4.550 0.002 0.000 0.288 316 Y C 2.981 178.715 175.900 -0.277 0.000 1.155 316 Y CA 0.233 58.120 58.100 -0.356 0.000 1.203 316 Y CB 0.095 38.171 38.460 -0.640 0.000 0.980 316 Y HN 0.101 nan 8.280 nan 0.000 0.530 317 V N 0.336 120.176 119.914 -0.124 0.000 2.548 317 V HA -0.278 3.843 4.120 0.002 0.000 0.249 317 V C 1.961 177.869 176.094 -0.310 0.000 1.055 317 V CA 1.816 63.990 62.300 -0.209 0.000 1.065 317 V CB -0.546 31.178 31.823 -0.165 0.000 0.681 317 V HN 0.460 nan 8.190 nan 0.000 0.462 318 N N 0.527 119.163 118.700 -0.107 0.000 2.184 318 N HA -0.191 4.550 4.740 0.002 0.000 0.190 318 N C 1.829 177.412 175.510 0.121 0.000 1.011 318 N CA 2.010 55.154 53.050 0.157 0.000 0.867 318 N CB -0.280 38.323 38.487 0.193 0.000 0.993 318 N HN 0.412 nan 8.380 nan 0.000 0.433 319 S N -1.341 114.385 115.700 0.044 0.000 2.440 319 S HA -0.043 4.428 4.470 0.002 0.000 0.238 319 S C 1.749 176.335 174.600 -0.023 0.000 1.010 319 S CA 1.095 59.315 58.200 0.033 0.000 0.972 319 S CB -0.578 62.615 63.200 -0.011 0.000 0.774 319 S HN 0.648 nan 8.310 nan 0.000 0.501 320 G N -0.276 108.429 108.800 -0.158 0.000 2.603 320 G HA2 0.057 4.019 3.960 0.002 0.000 0.214 320 G HA3 0.057 4.019 3.960 0.002 0.000 0.214 320 G C 0.945 175.758 174.900 -0.145 0.000 1.140 320 G CA 0.011 44.993 45.100 -0.196 0.000 0.800 320 G HN 0.436 nan 8.290 nan 0.000 0.533 321 F N 1.890 121.874 119.950 0.057 0.000 2.118 321 F HA 0.051 4.579 4.527 0.002 0.000 0.293 321 F C 2.444 178.299 175.800 0.091 0.000 1.102 321 F CA 0.508 58.543 58.000 0.059 0.000 1.247 321 F CB -0.769 38.268 39.000 0.062 0.000 1.017 321 F HN 0.008 nan 8.300 nan 0.000 0.475 322 N N 0.776 119.686 118.700 0.350 0.000 2.122 322 N HA -0.228 4.513 4.740 0.002 0.000 0.199 322 N C -0.724 174.963 175.510 0.294 0.000 1.007 322 N CA 2.167 55.446 53.050 0.381 0.000 0.892 322 N CB -2.159 36.482 38.487 0.256 0.000 1.050 322 N HN 0.236 nan 8.380 nan 0.000 0.468 323 P HA -0.062 nan 4.420 nan 0.000 0.215 323 P C 1.665 178.968 177.300 0.005 0.000 1.153 323 P CA 0.909 64.040 63.100 0.052 0.000 0.853 323 P CB -0.097 31.605 31.700 0.003 0.000 0.788 324 L N -1.985 119.265 121.223 0.045 0.000 2.201 324 L HA -0.119 4.222 4.340 0.002 0.000 0.212 324 L C 2.268 179.128 176.870 -0.017 0.000 1.105 324 L CA 1.232 56.083 54.840 0.017 0.000 0.775 324 L CB -0.733 41.374 42.059 0.080 0.000 0.913 324 L HN -0.066 nan 8.230 nan 0.000 0.440 325 I N -2.163 118.397 120.570 -0.017 0.000 2.385 325 I HA -0.174 3.997 4.170 0.002 0.000 0.244 325 I C 1.883 177.798 176.117 -0.337 0.000 1.089 325 I CA 1.027 62.197 61.300 -0.217 0.000 1.410 325 I CB -0.150 37.647 38.000 -0.339 0.000 1.117 325 I HN 0.031 nan 8.210 nan 0.000 0.429 326 Y N -0.257 120.032 120.300 -0.019 0.000 2.517 326 Y HA 0.042 4.593 4.550 0.002 0.000 0.281 326 Y C 1.509 177.319 175.900 -0.151 0.000 1.125 326 Y CA 0.027 58.111 58.100 -0.026 0.000 1.283 326 Y CB -0.182 38.291 38.460 0.023 0.000 1.042 326 Y HN 0.159 nan 8.280 nan 0.000 0.547 327 C N 0.841 120.018 119.300 -0.205 0.000 2.429 327 C HA 0.312 4.773 4.460 0.002 0.000 0.310 327 C C 1.523 176.389 174.990 -0.208 0.000 1.446 327 C CA -0.634 57.955 59.018 -0.714 0.000 1.747 327 C CB -1.397 25.757 27.740 -0.976 0.000 2.865 327 C HN 0.404 nan 8.230 nan 0.000 0.554 328 R N 0.917 121.406 120.500 -0.018 0.000 2.334 328 R HA 0.060 4.401 4.340 0.002 0.000 0.216 328 R C 1.194 177.589 176.300 0.158 0.000 0.905 328 R CA 0.025 56.169 56.100 0.073 0.000 1.064 328 R CB 0.238 30.546 30.300 0.013 0.000 1.046 328 R HN 0.560 nan 8.270 nan 0.000 0.508 329 S N 1.702 117.572 115.700 0.284 0.000 2.558 329 S HA 0.038 4.509 4.470 0.002 0.000 0.288 329 S C -1.624 173.101 174.600 0.208 0.000 1.318 329 S CA -1.117 57.250 58.200 0.278 0.000 1.056 329 S CB 0.997 64.434 63.200 0.394 0.000 0.853 329 S HN -0.079 nan 8.310 nan 0.000 0.505 330 P HA -0.004 nan 4.420 nan 0.000 0.220 330 P C 0.346 177.657 177.300 0.020 0.000 1.148 330 P CA 1.142 64.281 63.100 0.065 0.000 0.803 330 P CB -0.047 31.675 31.700 0.036 0.000 0.782 331 D N -1.624 118.763 120.400 -0.021 0.000 2.183 331 D HA -0.094 4.548 4.640 0.002 0.000 0.203 331 D C 1.541 177.698 176.300 -0.239 0.000 0.969 331 D CA 0.887 54.802 54.000 -0.141 0.000 0.842 331 D CB -0.777 39.922 40.800 -0.167 0.000 0.957 331 D HN 0.159 nan 8.370 nan 0.000 0.484 332 F N 0.429 120.276 119.950 -0.172 0.000 2.098 332 F HA -0.030 4.498 4.527 0.002 0.000 0.294 332 F C 2.490 178.145 175.800 -0.242 0.000 1.107 332 F CA 0.562 58.358 58.000 -0.339 0.000 1.234 332 F CB 0.086 39.048 39.000 -0.064 0.000 1.002 332 F HN -0.251 nan 8.300 nan 0.000 0.472 333 R N 0.674 121.326 120.500 0.254 0.000 2.119 333 R HA -0.207 4.134 4.340 0.002 0.000 0.246 333 R C 2.010 178.367 176.300 0.094 0.000 1.146 333 R CA 1.729 57.968 56.100 0.232 0.000 0.962 333 R CB -0.810 29.582 30.300 0.154 0.000 0.863 333 R HN 0.321 nan 8.270 nan 0.000 0.442 334 I N -0.649 119.892 120.570 -0.048 0.000 2.286 334 I HA -0.203 3.968 4.170 0.002 0.000 0.245 334 I C 2.226 178.148 176.117 -0.326 0.000 1.104 334 I CA 1.156 62.369 61.300 -0.146 0.000 1.397 334 I CB -0.271 37.631 38.000 -0.163 0.000 1.072 334 I HN 0.282 nan 8.210 nan 0.000 0.417 335 A N 0.819 123.296 122.820 -0.572 0.000 1.883 335 A HA -0.228 4.093 4.320 0.002 0.000 0.217 335 A C 2.070 179.393 177.584 -0.435 0.000 1.186 335 A CA 1.620 53.030 52.037 -1.046 0.000 0.624 335 A CB -1.030 17.384 19.000 -0.977 0.000 0.822 335 A HN 0.310 nan 8.150 nan 0.000 0.444 336 F N 0.909 120.829 119.950 -0.050 0.000 2.065 336 F HA -0.276 4.252 4.527 0.002 0.000 0.298 336 F C 2.891 178.726 175.800 0.058 0.000 1.112 336 F CA 1.726 59.763 58.000 0.062 0.000 1.212 336 F CB -0.989 38.072 39.000 0.101 0.000 0.975 336 F HN 0.502 nan 8.300 nan 0.000 0.476 337 Q N -0.100 119.824 119.800 0.207 0.000 2.124 337 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 337 Q C 1.963 178.032 176.000 0.115 0.000 0.977 337 Q CA 1.723 57.611 55.803 0.140 0.000 0.850 337 Q CB -0.804 27.991 28.738 0.095 0.000 0.901 337 Q HN 0.504 nan 8.270 nan 0.000 0.429 338 E N 1.151 121.398 120.200 0.077 0.000 2.077 338 E HA -0.147 4.204 4.350 0.002 0.000 0.193 338 E C 2.003 178.726 176.600 0.205 0.000 0.989 338 E CA 1.048 57.527 56.400 0.131 0.000 0.800 338 E CB -0.009 29.773 29.700 0.136 0.000 0.746 338 E HN 0.375 nan 8.360 nan 0.000 0.452 339 L N 0.091 121.464 121.223 0.251 0.000 2.093 339 L HA -0.119 4.222 4.340 0.002 0.000 0.208 339 L C 1.972 178.947 176.870 0.176 0.000 1.085 339 L CA 0.638 55.619 54.840 0.235 0.000 0.755 339 L CB -0.166 42.059 42.059 0.277 0.000 0.904 339 L HN 0.164 nan 8.230 nan 0.000 0.435 340 L N -0.346 120.988 121.223 0.186 0.000 2.693 340 L HA -0.007 4.334 4.340 0.002 0.000 0.242 340 L C 0.454 177.403 176.870 0.130 0.000 1.157 340 L CA -0.417 54.525 54.840 0.170 0.000 0.929 340 L CB -0.635 41.541 42.059 0.194 0.000 1.103 340 L HN 0.438 nan 8.230 nan 0.000 0.430 341 C N -0.796 118.575 119.300 0.118 0.000 4.235 341 C HA -0.196 4.265 4.460 0.002 0.000 0.301 341 C C 1.684 176.721 174.990 0.079 0.000 1.409 341 C CA 0.287 59.360 59.018 0.093 0.000 2.024 341 C CB -3.022 24.766 27.740 0.080 0.000 1.286 341 C HN 0.578 nan 8.230 nan 0.000 0.746 342 L N -1.616 119.657 121.223 0.083 0.000 2.435 342 L HA 0.194 4.535 4.340 0.002 0.000 0.195 342 L C 1.985 178.890 176.870 0.058 0.000 1.072 342 L CA 0.231 55.111 54.840 0.068 0.000 0.833 342 L CB -0.529 41.573 42.059 0.071 0.000 1.081 342 L HN 0.232 nan 8.230 nan 0.000 0.485 343 R N 1.058 121.594 120.500 0.061 0.000 2.828 343 R HA 0.305 4.646 4.340 0.002 0.000 0.270 343 R C -0.012 176.321 176.300 0.054 0.000 1.244 343 R CA -0.344 55.784 56.100 0.048 0.000 1.143 343 R CB 0.089 30.408 30.300 0.032 0.000 1.128 343 R HN 0.139 nan 8.270 nan 0.000 0.587 344 R N 0.000 120.529 120.500 0.048 0.000 2.786 344 R HA 0.000 4.341 4.340 0.002 0.000 0.208 344 R CA 0.000 56.129 56.100 0.049 0.000 0.921 344 R CB 0.000 30.337 30.300 0.061 0.000 0.687 344 R HN 0.000 nan 8.270 nan 0.000 0.535