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 2gam_1_D DATA FIRST_RESID 45 DATA SEQUENCE HLELXXXXXX XNVNCTKILQ GDPEEIQKVK LEILTXXXXX RPRWTPHDYI DATA SEQUENCE NMTRDCASFI RTRKYIVEPL TKEEVGFPIA YSIVVHHKIE MLDRLLRAIY DATA SEQUENCE MPQNFYCIHV DRKAEESFLA AVQGIASCFD NVFVASQLES VVYASWTRVK DATA SEQUENCE ADLNCMKDLY RMNANWKYLI NLCGMDFPIK TNLEIVRKLK CSTGENNLET DATA SEQUENCE EKMPPNKEER WKKRYAVVDG KLTNTGIVKA PPPLKTPLFS GSAYFVVTRE DATA SEQUENCE YVGYVLENEN IQKLMEWAQD TYSPDEFLWA TIQRIPEVPG SFPSSNKYDL DATA SEQUENCE SDMNAIARFV KWQYFEGDVS NGAPYPPCSG VHVRSVCVFG AGDLSWMLRQ DATA SEQUENCE HHLFANKFDM DVDPFAIQCL DEHLRRKALE 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 45 H HA 0.000 nan 4.556 nan 0.000 0.296 45 H C 0.000 175.322 175.328 -0.010 0.000 0.993 45 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 45 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 46 L N 2.133 123.071 121.223 -0.474 0.000 2.978 46 L HA 0.321 4.664 4.340 0.005 0.000 0.239 46 L C 0.399 177.161 176.870 -0.180 0.000 1.293 46 L CA -0.099 54.516 54.840 -0.374 0.000 1.085 46 L CB 0.209 42.037 42.059 -0.384 0.000 1.432 46 L HN 0.119 nan 8.230 nan 0.000 0.512 47 E N 0.550 120.680 120.200 -0.116 0.000 2.605 47 E HA 0.475 4.828 4.350 0.005 0.000 0.255 47 E C -0.432 176.127 176.600 -0.069 0.000 1.369 47 E CA -0.181 56.176 56.400 -0.072 0.000 1.017 47 E CB 1.036 30.712 29.700 -0.041 0.000 1.086 47 E HN 0.171 nan 8.360 nan 0.000 0.605 57 V N 1.224 121.219 119.914 0.136 0.000 2.686 57 V HA 0.343 4.466 4.120 0.005 0.000 0.295 57 V C 0.264 176.398 176.094 0.066 0.000 1.057 57 V CA -0.759 61.593 62.300 0.086 0.000 1.012 57 V CB 1.462 33.331 31.823 0.078 0.000 1.006 57 V HN 0.390 nan 8.190 nan 0.000 0.477 58 N N 2.017 120.734 118.700 0.028 0.000 2.402 58 N HA 0.068 4.811 4.740 0.005 0.000 0.252 58 N C 0.888 176.409 175.510 0.018 0.000 1.118 58 N CA -0.015 53.046 53.050 0.018 0.000 0.945 58 N CB 0.878 39.367 38.487 0.003 0.000 1.147 58 N HN 0.772 nan 8.380 nan 0.000 0.495 59 C N 2.051 121.367 119.300 0.026 0.000 2.386 59 C HA -0.158 4.305 4.460 0.005 0.000 0.279 59 C C 2.536 177.527 174.990 0.002 0.000 1.208 59 C CA 1.153 60.186 59.018 0.025 0.000 1.747 59 C CB -0.995 26.758 27.740 0.021 0.000 2.046 59 C HN 0.754 nan 8.230 nan 0.000 0.453 60 T N 0.654 115.196 114.554 -0.019 0.000 2.680 60 T HA -0.268 4.085 4.350 0.005 0.000 0.268 60 T C 1.712 176.396 174.700 -0.027 0.000 1.033 60 T CA 1.796 63.871 62.100 -0.041 0.000 1.152 60 T CB -0.319 68.519 68.868 -0.049 0.000 0.859 60 T HN 0.618 nan 8.240 nan 0.000 0.452 61 K N 0.185 120.576 120.400 -0.016 0.000 2.057 61 K HA 0.037 4.360 4.320 0.005 0.000 0.206 61 K C 2.232 178.829 176.600 -0.006 0.000 1.050 61 K CA 0.817 57.097 56.287 -0.012 0.000 0.935 61 K CB -0.179 32.314 32.500 -0.011 0.000 0.715 61 K HN 0.233 nan 8.250 nan 0.000 0.439 62 I N 1.538 122.106 120.570 -0.002 0.000 2.264 62 I HA -0.228 3.945 4.170 0.005 0.000 0.248 62 I C 1.836 177.965 176.117 0.019 0.000 1.111 62 I CA 1.503 62.805 61.300 0.003 0.000 1.382 62 I CB -0.716 37.289 38.000 0.009 0.000 1.060 62 I HN 0.196 nan 8.210 nan 0.000 0.418 63 L N 0.019 121.254 121.223 0.019 0.000 2.675 63 L HA -0.056 4.287 4.340 0.005 0.000 0.239 63 L C 1.423 178.306 176.870 0.021 0.000 1.151 63 L CA 0.392 55.252 54.840 0.033 0.000 0.905 63 L CB -0.446 41.635 42.059 0.036 0.000 1.057 63 L HN 0.367 nan 8.230 nan 0.000 0.435 64 Q N -0.583 119.225 119.800 0.014 0.000 2.164 64 Q HA 0.210 4.553 4.340 0.005 0.000 0.226 64 Q C 1.205 177.220 176.000 0.025 0.000 0.813 64 Q CA 0.414 56.224 55.803 0.013 0.000 0.978 64 Q CB 1.413 30.150 28.738 -0.001 0.000 1.149 64 Q HN 0.451 nan 8.270 nan 0.000 0.489 65 G N 2.174 110.992 108.800 0.030 0.000 2.143 65 G HA2 -0.250 3.713 3.960 0.005 0.000 0.248 65 G HA3 -0.250 3.713 3.960 0.005 0.000 0.248 65 G C -0.213 174.699 174.900 0.020 0.000 0.991 65 G CA 0.297 45.418 45.100 0.035 0.000 0.689 65 G HN 0.376 nan 8.290 nan 0.000 0.522 66 D N 0.602 121.007 120.400 0.009 0.000 2.479 66 D HA 0.166 4.809 4.640 0.005 0.000 0.257 66 D C -0.188 176.109 176.300 -0.004 0.000 1.230 66 D CA -1.166 52.834 54.000 0.001 0.000 0.912 66 D CB 0.798 41.595 40.800 -0.006 0.000 1.130 66 D HN 0.179 nan 8.370 nan 0.000 0.515 67 P HA -0.157 nan 4.420 nan 0.000 0.219 67 P C 0.907 178.198 177.300 -0.014 0.000 1.144 67 P CA 0.948 64.046 63.100 -0.004 0.000 0.806 67 P CB 0.449 32.150 31.700 0.001 0.000 0.771 68 E N -0.474 119.717 120.200 -0.016 0.000 2.011 68 E HA -0.108 4.245 4.350 0.005 0.000 0.191 68 E C 1.985 178.563 176.600 -0.037 0.000 0.980 68 E CA 0.914 57.301 56.400 -0.022 0.000 0.814 68 E CB -0.987 28.703 29.700 -0.016 0.000 0.775 68 E HN 0.220 nan 8.360 nan 0.000 0.454 69 E N 0.925 121.104 120.200 -0.036 0.000 2.147 69 E HA -0.185 4.168 4.350 0.005 0.000 0.199 69 E C 2.127 178.674 176.600 -0.089 0.000 1.005 69 E CA 0.614 56.981 56.400 -0.055 0.000 0.810 69 E CB -0.280 29.397 29.700 -0.039 0.000 0.736 69 E HN 0.207 nan 8.360 nan 0.000 0.460 70 I N 1.274 121.804 120.570 -0.067 0.000 2.127 70 I HA -0.284 3.889 4.170 0.005 0.000 0.241 70 I C 2.405 178.462 176.117 -0.099 0.000 1.075 70 I CA 1.472 62.726 61.300 -0.077 0.000 1.334 70 I CB -1.241 36.738 38.000 -0.036 0.000 1.040 70 I HN 0.210 nan 8.210 nan 0.000 0.405 71 Q N 0.135 119.894 119.800 -0.070 0.000 2.167 71 Q HA -0.217 4.126 4.340 0.005 0.000 0.202 71 Q C 2.241 178.188 176.000 -0.088 0.000 0.970 71 Q CA 1.199 56.963 55.803 -0.065 0.000 0.855 71 Q CB -0.124 28.591 28.738 -0.039 0.000 0.911 71 Q HN 0.457 nan 8.270 nan 0.000 0.438 72 K N 0.868 121.211 120.400 -0.095 0.000 2.009 72 K HA -0.177 4.147 4.320 0.005 0.000 0.210 72 K C 2.021 178.514 176.600 -0.178 0.000 1.049 72 K CA 1.420 57.647 56.287 -0.100 0.000 0.929 72 K CB -0.132 32.319 32.500 -0.081 0.000 0.714 72 K HN 0.003 nan 8.250 nan 0.000 0.440 73 V N 1.596 121.322 119.914 -0.312 0.000 2.277 73 V HA -0.330 3.793 4.120 0.005 0.000 0.253 73 V C 2.295 178.099 176.094 -0.485 0.000 1.067 73 V CA 2.236 64.125 62.300 -0.686 0.000 1.047 73 V CB -0.500 30.852 31.823 -0.785 0.000 0.649 73 V HN 0.352 nan 8.190 nan 0.000 0.447 74 K N -0.350 119.903 120.400 -0.246 0.000 2.057 74 K HA -0.009 4.314 4.320 0.005 0.000 0.206 74 K C 1.911 178.481 176.600 -0.050 0.000 1.050 74 K CA 1.193 57.415 56.287 -0.108 0.000 0.935 74 K CB -0.586 31.874 32.500 -0.067 0.000 0.715 74 K HN 0.387 nan 8.250 nan 0.000 0.439 75 L N 0.386 121.575 121.223 -0.056 0.000 2.131 75 L HA -0.168 4.175 4.340 0.005 0.000 0.210 75 L C 2.252 179.128 176.870 0.010 0.000 1.092 75 L CA 1.145 55.975 54.840 -0.018 0.000 0.759 75 L CB -0.289 41.758 42.059 -0.021 0.000 0.903 75 L HN 0.186 nan 8.230 nan 0.000 0.435 76 E N 0.972 121.174 120.200 0.004 0.000 2.150 76 E HA -0.178 4.175 4.350 0.005 0.000 0.193 76 E C 2.057 178.767 176.600 0.184 0.000 0.985 76 E CA 1.151 57.612 56.400 0.102 0.000 0.814 76 E CB -0.179 29.611 29.700 0.149 0.000 0.752 76 E HN 0.414 nan 8.360 nan 0.000 0.466 77 I N 0.353 121.026 120.570 0.172 0.000 2.208 77 I HA -0.238 3.935 4.170 0.005 0.000 0.245 77 I C 0.794 176.981 176.117 0.115 0.000 1.097 77 I CA 0.784 62.205 61.300 0.203 0.000 1.363 77 I CB -0.255 37.838 38.000 0.154 0.000 1.051 77 I HN 0.064 nan 8.210 nan 0.000 0.413 78 L N 2.092 123.360 121.223 0.075 0.000 2.395 78 L HA 0.175 4.518 4.340 0.005 0.000 0.268 78 L C -0.314 176.585 176.870 0.048 0.000 1.223 78 L CA 0.148 55.019 54.840 0.051 0.000 1.093 78 L CB -0.560 41.520 42.059 0.035 0.000 1.349 78 L HN 0.158 nan 8.230 nan 0.000 0.427 86 P HA 0.200 nan 4.420 nan 0.000 0.287 86 P C -1.021 176.262 177.300 -0.027 0.000 1.282 86 P CA -0.549 62.511 63.100 -0.067 0.000 0.804 86 P CB 0.360 31.993 31.700 -0.111 0.000 1.323 87 R N -1.999 118.473 120.500 -0.046 0.000 6.655 87 R HA 0.060 4.403 4.340 0.005 0.000 0.246 87 R C -1.744 174.596 176.300 0.067 0.000 0.888 87 R CA -0.566 55.584 56.100 0.084 0.000 1.698 87 R CB -0.752 29.595 30.300 0.077 0.000 1.162 87 R HN 0.378 nan 8.270 nan 0.000 0.823 88 W N 2.360 123.685 121.300 0.043 0.000 2.086 88 W HA 0.443 5.106 4.660 0.005 0.000 0.355 88 W C 1.130 177.715 176.519 0.109 0.000 1.313 88 W CA 0.517 57.901 57.345 0.065 0.000 1.358 88 W CB 0.582 30.094 29.460 0.086 0.000 1.166 88 W HN 0.598 nan 8.180 nan 0.000 0.630 89 T N -2.706 112.079 114.554 0.385 0.000 2.916 89 T HA 0.427 4.780 4.350 0.005 0.000 0.292 89 T C -2.266 172.659 174.700 0.375 0.000 1.064 89 T CA -2.170 60.118 62.100 0.313 0.000 1.011 89 T CB 2.023 71.032 68.868 0.236 0.000 1.152 89 T HN 0.035 nan 8.240 nan 0.000 0.510 90 P HA 0.026 nan 4.420 nan 0.000 0.225 90 P C 0.600 177.941 177.300 0.069 0.000 1.148 90 P CA 1.042 64.243 63.100 0.168 0.000 0.779 90 P CB -0.067 31.693 31.700 0.099 0.000 0.780 91 H N -1.908 117.251 119.070 0.149 0.000 2.547 91 H HA 0.034 4.593 4.556 0.005 0.000 0.272 91 H C 1.599 176.991 175.328 0.107 0.000 0.971 91 H CA 0.651 56.760 56.048 0.102 0.000 1.245 91 H CB -0.452 29.350 29.762 0.066 0.000 1.440 91 H HN 0.079 nan 8.280 nan 0.000 0.540 92 D N 0.375 120.932 120.400 0.261 0.000 2.104 92 D HA -0.188 4.455 4.640 0.005 0.000 0.194 92 D C 1.454 177.815 176.300 0.101 0.000 0.994 92 D CA 1.304 55.408 54.000 0.174 0.000 0.830 92 D CB -0.319 40.626 40.800 0.241 0.000 0.959 92 D HN 0.413 nan 8.370 nan 0.000 0.452 93 Y N 1.320 121.680 120.300 0.100 0.000 2.207 93 Y HA -0.132 4.421 4.550 0.005 0.000 0.287 93 Y C 2.525 178.339 175.900 -0.142 0.000 1.156 93 Y CA 0.615 58.686 58.100 -0.050 0.000 1.182 93 Y CB -0.407 37.980 38.460 -0.121 0.000 0.979 93 Y HN -0.019 nan 8.280 nan 0.000 0.521 94 I N -0.370 120.231 120.570 0.051 0.000 2.208 94 I HA -0.343 3.830 4.170 0.005 0.000 0.245 94 I C 2.083 178.180 176.117 -0.033 0.000 1.097 94 I CA 1.285 62.569 61.300 -0.027 0.000 1.363 94 I CB -0.502 37.488 38.000 -0.016 0.000 1.051 94 I HN 0.304 nan 8.210 nan 0.000 0.413 95 N N 1.168 119.873 118.700 0.007 0.000 2.048 95 N HA -0.107 4.636 4.740 0.005 0.000 0.193 95 N C 1.994 177.486 175.510 -0.031 0.000 1.061 95 N CA 1.470 54.520 53.050 -0.000 0.000 0.849 95 N CB -0.410 38.093 38.487 0.027 0.000 1.044 95 N HN 0.233 nan 8.380 nan 0.000 0.429 96 M N 0.766 120.358 119.600 -0.013 0.000 2.152 96 M HA -0.252 4.231 4.480 0.005 0.000 0.251 96 M C 2.166 178.389 176.300 -0.128 0.000 1.080 96 M CA 2.399 57.702 55.300 0.004 0.000 1.079 96 M CB -1.022 31.630 32.600 0.086 0.000 1.317 96 M HN 0.357 nan 8.290 nan 0.000 0.404 97 T N -1.760 112.607 114.554 -0.311 0.000 2.881 97 T HA -0.117 4.237 4.350 0.005 0.000 0.270 97 T C 1.698 176.255 174.700 -0.238 0.000 1.068 97 T CA 0.987 62.825 62.100 -0.437 0.000 1.131 97 T CB -0.505 68.101 68.868 -0.436 0.000 0.871 97 T HN 0.423 nan 8.240 nan 0.000 0.479 98 R N 1.356 121.771 120.500 -0.143 0.000 2.170 98 R HA -0.034 4.309 4.340 0.005 0.000 0.242 98 R C 0.529 176.780 176.300 -0.081 0.000 1.145 98 R CA 1.269 57.312 56.100 -0.095 0.000 0.984 98 R CB -0.369 29.897 30.300 -0.058 0.000 0.869 98 R HN 0.416 nan 8.270 nan 0.000 0.455 99 D N -0.096 120.264 120.400 -0.066 0.000 2.485 99 D HA 0.094 4.737 4.640 0.005 0.000 0.221 99 D C 0.664 176.943 176.300 -0.035 0.000 1.112 99 D CA -0.265 53.715 54.000 -0.033 0.000 0.911 99 D CB 0.508 41.312 40.800 0.006 0.000 1.019 99 D HN -0.004 nan 8.370 nan 0.000 0.516 100 C N 2.656 121.907 119.300 -0.082 0.000 2.504 100 C HA -0.177 4.286 4.460 0.005 0.000 0.285 100 C C 2.724 177.681 174.990 -0.055 0.000 1.225 100 C CA 1.317 60.261 59.018 -0.122 0.000 1.755 100 C CB -0.916 26.728 27.740 -0.160 0.000 2.065 100 C HN 0.798 nan 8.230 nan 0.000 0.452 101 A N -0.243 122.550 122.820 -0.044 0.000 1.894 101 A HA -0.325 3.998 4.320 0.005 0.000 0.220 101 A C 2.292 179.883 177.584 0.010 0.000 1.237 101 A CA 3.012 55.039 52.037 -0.016 0.000 0.660 101 A CB -1.485 17.510 19.000 -0.009 0.000 0.835 101 A HN 0.611 nan 8.150 nan 0.000 0.461 102 S N -1.694 114.021 115.700 0.026 0.000 2.365 102 S HA -0.216 4.257 4.470 0.005 0.000 0.221 102 S C 1.738 176.375 174.600 0.062 0.000 1.037 102 S CA 1.914 60.140 58.200 0.043 0.000 1.060 102 S CB -0.623 62.608 63.200 0.051 0.000 0.974 102 S HN 0.630 nan 8.310 nan 0.000 0.427 103 F N 1.741 121.652 119.950 -0.065 0.000 2.032 103 F HA -0.201 4.329 4.527 0.005 0.000 0.297 103 F C 1.867 177.643 175.800 -0.040 0.000 1.125 103 F CA 1.937 59.893 58.000 -0.074 0.000 1.202 103 F CB -0.968 37.943 39.000 -0.148 0.000 0.958 103 F HN 0.245 nan 8.300 nan 0.000 0.491 104 I N 0.685 121.213 120.570 -0.069 0.000 2.068 104 I HA -0.355 3.818 4.170 0.005 0.000 0.238 104 I C 2.712 178.813 176.117 -0.025 0.000 1.046 104 I CA 2.106 63.362 61.300 -0.074 0.000 1.306 104 I CB -1.044 36.943 38.000 -0.022 0.000 1.023 104 I HN 0.159 nan 8.210 nan 0.000 0.399 105 R N -0.234 120.261 120.500 -0.007 0.000 2.120 105 R HA -0.165 4.178 4.340 0.005 0.000 0.234 105 R C 2.142 178.426 176.300 -0.026 0.000 1.123 105 R CA 1.969 58.075 56.100 0.010 0.000 0.975 105 R CB -0.296 30.019 30.300 0.026 0.000 0.866 105 R HN 0.422 nan 8.270 nan 0.000 0.446 106 T N 0.812 115.324 114.554 -0.069 0.000 2.639 106 T HA -0.060 4.293 4.350 0.005 0.000 0.261 106 T C 1.765 176.382 174.700 -0.137 0.000 1.053 106 T CA 0.988 63.041 62.100 -0.079 0.000 1.158 106 T CB -0.133 68.696 68.868 -0.064 0.000 0.863 106 T HN 0.263 nan 8.240 nan 0.000 0.413 107 R N 1.280 121.609 120.500 -0.285 0.000 2.189 107 R HA 0.079 4.422 4.340 0.005 0.000 0.223 107 R C 0.261 176.460 176.300 -0.169 0.000 1.092 107 R CA 0.486 56.416 56.100 -0.283 0.000 0.989 107 R CB -0.302 29.728 30.300 -0.450 0.000 0.876 107 R HN 0.516 nan 8.270 nan 0.000 0.457 108 K N -0.111 120.240 120.400 -0.082 0.000 3.510 108 K HA -0.174 4.149 4.320 0.005 0.000 0.275 108 K C -1.335 175.229 176.600 -0.060 0.000 1.094 108 K CA 0.263 56.513 56.287 -0.060 0.000 0.822 108 K CB -1.885 30.549 32.500 -0.110 0.000 1.351 108 K HN 0.199 nan 8.250 nan 0.000 0.458 109 Y N 0.895 121.164 120.300 -0.052 0.000 2.404 109 Y HA 0.230 4.783 4.550 0.005 0.000 0.344 109 Y C 1.399 177.369 175.900 0.117 0.000 0.995 109 Y CA -0.826 57.299 58.100 0.041 0.000 1.201 109 Y CB 0.588 39.104 38.460 0.092 0.000 1.151 109 Y HN 0.175 nan 8.280 nan 0.000 0.517 110 I N 5.727 126.401 120.570 0.174 0.000 2.725 110 I HA -0.090 4.083 4.170 0.005 0.000 0.296 110 I C 1.021 177.262 176.117 0.208 0.000 1.155 110 I CA 0.190 61.561 61.300 0.118 0.000 1.450 110 I CB -0.127 37.880 38.000 0.011 0.000 1.478 110 I HN 0.555 nan 8.210 nan 0.000 0.642 111 V N 1.548 121.608 119.914 0.242 0.000 3.620 111 V HA 0.202 4.325 4.120 0.005 0.000 0.286 111 V C 0.579 176.758 176.094 0.141 0.000 1.288 111 V CA 0.206 62.670 62.300 0.273 0.000 1.178 111 V CB -1.033 30.959 31.823 0.282 0.000 0.986 111 V HN 0.652 nan 8.190 nan 0.000 0.431 112 E N 1.452 121.704 120.200 0.086 0.000 2.199 112 E HA 0.457 4.810 4.350 0.005 0.000 0.265 112 E C -2.881 173.729 176.600 0.016 0.000 0.882 112 E CA -2.424 54.008 56.400 0.052 0.000 0.759 112 E CB 1.875 31.610 29.700 0.058 0.000 1.148 112 E HN 0.204 nan 8.360 nan 0.000 0.412 113 P HA -0.032 nan 4.420 nan 0.000 0.262 113 P C 0.343 177.640 177.300 -0.006 0.000 1.199 113 P CA 0.287 63.377 63.100 -0.015 0.000 0.763 113 P CB 0.560 32.255 31.700 -0.008 0.000 0.790 114 L N 1.667 122.880 121.223 -0.016 0.000 1.886 114 L HA -0.103 4.240 4.340 0.005 0.000 0.226 114 L C 1.693 178.560 176.870 -0.005 0.000 1.091 114 L CA 1.960 56.793 54.840 -0.012 0.000 0.799 114 L CB -1.259 40.786 42.059 -0.024 0.000 0.889 114 L HN 0.433 nan 8.230 nan 0.000 0.429 115 T N -2.385 112.164 114.554 -0.008 0.000 2.771 115 T HA 0.095 4.448 4.350 0.005 0.000 0.290 115 T C 0.651 175.353 174.700 0.004 0.000 1.005 115 T CA -0.443 61.655 62.100 -0.004 0.000 0.944 115 T CB 1.022 69.884 68.868 -0.010 0.000 1.147 115 T HN 0.171 nan 8.240 nan 0.000 0.534 116 K N -0.626 119.778 120.400 0.007 0.000 2.354 116 K HA 0.151 4.474 4.320 0.005 0.000 0.194 116 K C 2.120 178.734 176.600 0.024 0.000 1.038 116 K CA 0.055 56.352 56.287 0.016 0.000 1.052 116 K CB 0.207 32.717 32.500 0.016 0.000 0.861 116 K HN 0.760 nan 8.250 nan 0.000 0.535 117 E N 1.837 122.045 120.200 0.014 0.000 2.152 117 E HA -0.158 4.195 4.350 0.005 0.000 0.192 117 E C 1.049 177.675 176.600 0.044 0.000 0.983 117 E CA 0.988 57.396 56.400 0.013 0.000 0.818 117 E CB 0.305 29.992 29.700 -0.021 0.000 0.758 117 E HN 0.298 nan 8.360 nan 0.000 0.467 118 E N -0.114 120.110 120.200 0.040 0.000 2.216 118 E HA -0.084 4.269 4.350 0.005 0.000 0.192 118 E C 2.030 178.681 176.600 0.085 0.000 0.988 118 E CA 0.751 57.194 56.400 0.071 0.000 0.834 118 E CB 0.344 30.061 29.700 0.029 0.000 0.772 118 E HN 0.140 nan 8.360 nan 0.000 0.479 119 V N 0.730 120.678 119.914 0.057 0.000 2.809 119 V HA -0.085 4.038 4.120 0.005 0.000 0.256 119 V C 2.080 178.220 176.094 0.077 0.000 1.080 119 V CA 1.713 64.041 62.300 0.047 0.000 1.102 119 V CB -0.281 31.561 31.823 0.033 0.000 0.705 119 V HN 0.360 nan 8.190 nan 0.000 0.475 120 G N -1.963 106.905 108.800 0.113 0.000 3.042 120 G HA2 0.037 4.000 3.960 0.005 0.000 0.212 120 G HA3 0.037 4.000 3.960 0.005 0.000 0.212 120 G C 0.167 175.212 174.900 0.242 0.000 1.166 120 G CA -0.004 45.182 45.100 0.143 0.000 0.767 120 G HN 0.413 nan 8.290 nan 0.000 0.546 121 F N 1.724 121.699 119.950 0.041 0.000 2.564 121 F HA 0.468 4.997 4.527 0.004 0.000 0.368 121 F C -2.581 173.265 175.800 0.077 0.000 1.127 121 F CA -3.139 54.898 58.000 0.063 0.000 1.170 121 F CB 2.385 41.409 39.000 0.041 0.000 1.397 121 F HN -0.161 nan 8.300 nan 0.000 0.493 122 P HA 0.268 nan 4.420 nan 0.000 0.282 122 P C -0.797 176.522 177.300 0.032 0.000 1.274 122 P CA 0.009 63.120 63.100 0.019 0.000 0.770 122 P CB 0.875 32.673 31.700 0.164 0.000 0.867 123 I N 2.926 123.513 120.570 0.029 0.000 2.377 123 I HA 0.527 4.700 4.170 0.005 0.000 0.293 123 I C 0.473 176.539 176.117 -0.086 0.000 0.987 123 I CA -0.450 60.851 61.300 0.001 0.000 1.185 123 I CB 1.457 39.456 38.000 -0.002 0.000 1.341 123 I HN 0.262 nan 8.210 nan 0.000 0.455 124 A N 5.814 128.529 122.820 -0.175 0.000 2.312 124 A HA 0.818 5.141 4.320 0.005 0.000 0.328 124 A C -1.370 175.894 177.584 -0.533 0.000 1.158 124 A CA -0.275 51.519 52.037 -0.405 0.000 0.821 124 A CB 0.494 18.901 19.000 -0.988 0.000 1.170 124 A HN 0.558 nan 8.150 nan 0.000 0.490 125 Y N -0.130 119.892 120.300 -0.463 0.000 2.536 125 Y HA 0.622 5.175 4.550 0.005 0.000 0.347 125 Y C 0.443 176.170 175.900 -0.288 0.000 1.000 125 Y CA -0.425 57.459 58.100 -0.359 0.000 1.051 125 Y CB 2.584 40.827 38.460 -0.361 0.000 1.259 125 Y HN 0.588 nan 8.280 nan 0.000 0.468 126 S N 3.353 119.012 115.700 -0.068 0.000 2.774 126 S HA 0.639 5.112 4.470 0.005 0.000 0.297 126 S C -1.392 173.180 174.600 -0.047 0.000 1.143 126 S CA -0.461 57.693 58.200 -0.076 0.000 1.090 126 S CB -0.265 62.874 63.200 -0.102 0.000 1.019 126 S HN 0.528 nan 8.310 nan 0.000 0.482 127 I N 4.585 125.152 120.570 -0.005 0.000 2.339 127 I HA 0.452 4.625 4.170 0.005 0.000 0.290 127 I C -0.559 175.604 176.117 0.076 0.000 0.994 127 I CA -1.018 60.293 61.300 0.018 0.000 1.191 127 I CB 1.884 39.898 38.000 0.023 0.000 1.343 127 I HN 0.237 nan 8.210 nan 0.000 0.458 128 V N 7.451 127.414 119.914 0.081 0.000 2.370 128 V HA 0.492 4.615 4.120 0.005 0.000 0.279 128 V C 0.104 176.309 176.094 0.185 0.000 1.029 128 V CA -0.413 61.973 62.300 0.143 0.000 0.870 128 V CB 1.657 33.517 31.823 0.061 0.000 0.984 128 V HN 0.584 nan 8.190 nan 0.000 0.451 129 V N 2.428 122.490 119.914 0.246 0.000 3.160 129 V HA 0.737 4.860 4.120 0.005 0.000 0.310 129 V C -0.070 176.184 176.094 0.266 0.000 1.181 129 V CA -0.195 62.265 62.300 0.267 0.000 1.047 129 V CB 1.938 33.927 31.823 0.275 0.000 1.068 129 V HN 0.944 nan 8.190 nan 0.000 0.441 130 H N -1.187 117.834 119.070 -0.081 0.000 3.710 130 H HA 0.495 5.054 4.556 0.005 0.000 0.245 130 H C 0.437 175.248 175.328 -0.862 0.000 1.011 130 H CA 0.491 56.345 56.048 -0.323 0.000 1.098 130 H CB 0.281 29.909 29.762 -0.224 0.000 1.406 130 H HN 1.031 nan 8.280 nan 0.000 0.657 131 H N 0.126 118.332 119.070 -1.439 0.000 2.984 131 H HA 0.418 4.977 4.556 0.005 0.000 0.277 131 H C -0.895 174.120 175.328 -0.521 0.000 1.502 131 H CA -1.302 53.939 56.048 -1.346 0.000 1.195 131 H CB 0.502 29.776 29.762 -0.814 0.000 1.866 131 H HN 0.134 nan 8.280 nan 0.000 0.594 132 K N 0.361 120.568 120.400 -0.322 0.000 4.868 132 K HA -0.175 4.148 4.320 0.005 0.000 0.314 132 K C 0.500 177.178 176.600 0.130 0.000 0.932 132 K CA 0.684 56.870 56.287 -0.169 0.000 0.998 132 K CB -0.988 31.222 32.500 -0.483 0.000 1.704 132 K HN 0.511 nan 8.250 nan 0.000 0.426 133 I N 1.818 122.520 120.570 0.220 0.000 2.567 133 I HA -0.212 3.961 4.170 0.005 0.000 0.257 133 I C 1.742 177.639 176.117 -0.366 0.000 1.184 133 I CA 1.604 62.783 61.300 -0.202 0.000 1.451 133 I CB 0.129 37.806 38.000 -0.538 0.000 1.089 133 I HN 0.393 nan 8.210 nan 0.000 0.441 134 E N -0.032 120.092 120.200 -0.127 0.000 2.051 134 E HA -0.209 4.144 4.350 0.005 0.000 0.192 134 E C 2.194 178.763 176.600 -0.052 0.000 0.991 134 E CA 1.756 58.136 56.400 -0.034 0.000 0.799 134 E CB -0.427 29.307 29.700 0.056 0.000 0.748 134 E HN 0.465 nan 8.360 nan 0.000 0.449 135 M N -0.073 119.505 119.600 -0.037 0.000 2.132 135 M HA -0.081 4.402 4.480 0.005 0.000 0.263 135 M C 2.217 178.527 176.300 0.017 0.000 1.065 135 M CA 0.862 56.165 55.300 0.005 0.000 1.122 135 M CB -0.292 32.316 32.600 0.014 0.000 1.365 135 M HN 0.163 nan 8.290 nan 0.000 0.411 136 L N 1.231 122.445 121.223 -0.016 0.000 1.990 136 L HA -0.252 4.091 4.340 0.005 0.000 0.213 136 L C 1.888 178.732 176.870 -0.043 0.000 1.072 136 L CA 2.456 57.282 54.840 -0.023 0.000 0.755 136 L CB -0.895 41.131 42.059 -0.055 0.000 0.889 136 L HN 0.293 nan 8.230 nan 0.000 0.432 137 D N -0.900 119.452 120.400 -0.079 0.000 2.097 137 D HA -0.261 4.382 4.640 0.005 0.000 0.195 137 D C 2.390 178.720 176.300 0.049 0.000 0.989 137 D CA 1.607 55.644 54.000 0.061 0.000 0.827 137 D CB -0.160 40.749 40.800 0.182 0.000 0.966 137 D HN 0.316 nan 8.370 nan 0.000 0.456 138 R N -0.783 119.724 120.500 0.013 0.000 2.083 138 R HA -0.125 4.218 4.340 0.005 0.000 0.237 138 R C 2.323 178.641 176.300 0.030 0.000 1.137 138 R CA 1.265 57.371 56.100 0.010 0.000 0.951 138 R CB -0.450 29.877 30.300 0.045 0.000 0.851 138 R HN 0.293 nan 8.270 nan 0.000 0.434 139 L N 0.682 121.939 121.223 0.056 0.000 2.027 139 L HA -0.124 4.219 4.340 0.005 0.000 0.206 139 L C 2.006 178.780 176.870 -0.160 0.000 1.074 139 L CA 1.547 56.357 54.840 -0.051 0.000 0.745 139 L CB -0.692 41.376 42.059 0.015 0.000 0.898 139 L HN 0.245 nan 8.230 nan 0.000 0.433 140 L N -0.230 120.926 121.223 -0.112 0.000 2.131 140 L HA -0.176 4.167 4.340 0.005 0.000 0.210 140 L C 2.677 179.420 176.870 -0.211 0.000 1.092 140 L CA 1.783 56.529 54.840 -0.156 0.000 0.759 140 L CB -0.796 41.196 42.059 -0.111 0.000 0.903 140 L HN 0.391 nan 8.230 nan 0.000 0.435 141 R N -0.681 119.622 120.500 -0.327 0.000 2.062 141 R HA -0.054 4.289 4.340 0.005 0.000 0.229 141 R C 2.139 178.173 176.300 -0.443 0.000 1.128 141 R CA 1.135 56.773 56.100 -0.770 0.000 0.960 141 R CB -0.347 29.394 30.300 -0.931 0.000 0.855 141 R HN 0.441 nan 8.270 nan 0.000 0.432 142 A N 1.252 123.870 122.820 -0.336 0.000 2.070 142 A HA -0.102 4.221 4.320 0.005 0.000 0.220 142 A C 1.901 179.311 177.584 -0.291 0.000 1.159 142 A CA 1.524 53.367 52.037 -0.324 0.000 0.656 142 A CB -0.479 18.219 19.000 -0.503 0.000 0.800 142 A HN 0.636 nan 8.150 nan 0.000 0.453 143 I N -6.179 114.240 120.570 -0.251 0.000 4.240 143 I HA 0.359 4.533 4.170 0.005 0.000 0.331 143 I C 0.452 176.514 176.117 -0.091 0.000 1.381 143 I CA -0.745 60.445 61.300 -0.183 0.000 1.136 143 I CB 0.068 37.905 38.000 -0.272 0.000 1.137 143 I HN 0.073 nan 8.210 nan 0.000 0.411 144 Y N 3.225 123.348 120.300 -0.295 0.000 2.511 144 Y HA 0.501 5.054 4.550 0.005 0.000 0.332 144 Y C -0.305 175.525 175.900 -0.117 0.000 1.177 144 Y CA -0.011 57.871 58.100 -0.363 0.000 1.422 144 Y CB 0.850 39.055 38.460 -0.425 0.000 1.271 144 Y HN 0.328 nan 8.280 nan 0.000 0.550 145 M N 9.058 128.066 119.600 -0.986 0.000 2.298 145 M HA 0.299 4.782 4.480 0.005 0.000 0.255 145 M C -2.246 173.635 176.300 -0.699 0.000 1.021 145 M CA -1.992 52.920 55.300 -0.647 0.000 0.968 145 M CB 1.986 34.452 32.600 -0.223 0.000 2.037 145 M HN 0.295 nan 8.290 nan 0.000 0.478 146 P HA -0.296 nan 4.420 nan 0.000 0.222 146 P C 0.996 178.181 177.300 -0.191 0.000 1.157 146 P CA 1.927 64.878 63.100 -0.248 0.000 0.905 146 P CB -0.043 31.613 31.700 -0.073 0.000 0.792 147 Q N -0.398 119.284 119.800 -0.197 0.000 2.436 147 Q HA -0.045 4.298 4.340 0.005 0.000 0.209 147 Q C 0.527 176.238 176.000 -0.482 0.000 0.965 147 Q CA 1.021 56.685 55.803 -0.232 0.000 0.910 147 Q CB -1.160 27.510 28.738 -0.114 0.000 0.980 147 Q HN 0.432 nan 8.270 nan 0.000 0.491 148 N N -0.443 118.007 118.700 -0.416 0.000 2.374 148 N HA 0.420 5.163 4.740 0.005 0.000 0.284 148 N C -1.116 173.893 175.510 -0.835 0.000 1.280 148 N CA -0.349 52.388 53.050 -0.522 0.000 0.963 148 N CB 0.406 38.746 38.487 -0.245 0.000 1.141 148 N HN -0.050 nan 8.380 nan 0.000 0.565 149 F N 0.250 120.056 119.950 -0.240 0.000 2.574 149 F HA 0.375 4.905 4.527 0.004 0.000 0.313 149 F C -1.231 174.302 175.800 -0.445 0.000 1.130 149 F CA -0.651 57.266 58.000 -0.139 0.000 0.936 149 F CB 0.933 39.833 39.000 -0.167 0.000 1.219 149 F HN 0.287 nan 8.300 nan 0.000 0.445 150 Y N 1.554 121.885 120.300 0.052 0.000 2.361 150 Y HA 0.534 5.087 4.550 0.004 0.000 0.337 150 Y C -0.376 175.190 175.900 -0.556 0.000 0.965 150 Y CA -1.033 56.980 58.100 -0.144 0.000 1.091 150 Y CB 2.031 40.421 38.460 -0.117 0.000 1.182 150 Y HN 0.701 nan 8.280 nan 0.000 0.450 151 C N 6.412 125.443 119.300 -0.448 0.000 2.301 151 C HA 0.673 5.136 4.460 0.005 0.000 0.323 151 C C -0.787 174.043 174.990 -0.266 0.000 1.265 151 C CA -0.693 57.877 59.018 -0.746 0.000 1.503 151 C CB -1.201 26.279 27.740 -0.433 0.000 2.195 151 C HN 0.676 nan 8.230 nan 0.000 0.477 152 I N 6.777 127.220 120.570 -0.211 0.000 2.336 152 I HA 0.310 4.483 4.170 0.005 0.000 0.292 152 I C 0.258 176.407 176.117 0.054 0.000 0.991 152 I CA 0.108 61.388 61.300 -0.034 0.000 1.227 152 I CB 0.873 38.853 38.000 -0.034 0.000 1.366 152 I HN 0.724 nan 8.210 nan 0.000 0.466 153 H N 6.870 125.959 119.070 0.031 0.000 2.623 153 H HA 0.433 4.992 4.556 0.005 0.000 0.299 153 H C -1.492 173.895 175.328 0.098 0.000 1.052 153 H CA -0.434 55.652 56.048 0.063 0.000 1.231 153 H CB 1.461 31.253 29.762 0.050 0.000 1.389 153 H HN 0.282 nan 8.280 nan 0.000 0.469 154 V N 5.431 125.217 119.914 -0.214 0.000 2.432 154 V HA -0.014 4.109 4.120 0.005 0.000 0.275 154 V C 0.578 176.576 176.094 -0.160 0.000 1.043 154 V CA -0.692 61.600 62.300 -0.012 0.000 0.925 154 V CB 1.295 33.181 31.823 0.106 0.000 0.985 154 V HN 0.782 nan 8.190 nan 0.000 0.466 155 D N 3.523 123.956 120.400 0.055 0.000 2.472 155 D HA 0.034 4.677 4.640 0.005 0.000 0.237 155 D C 1.339 177.657 176.300 0.030 0.000 1.141 155 D CA 0.343 54.394 54.000 0.085 0.000 0.875 155 D CB 0.726 41.586 40.800 0.100 0.000 1.192 155 D HN 0.424 nan 8.370 nan 0.000 0.450 156 R N 2.107 122.628 120.500 0.035 0.000 2.096 156 R HA -0.096 4.247 4.340 0.005 0.000 0.235 156 R C 1.335 177.656 176.300 0.035 0.000 1.127 156 R CA 1.085 57.202 56.100 0.029 0.000 0.968 156 R CB 0.028 30.352 30.300 0.041 0.000 0.861 156 R HN 0.478 nan 8.270 nan 0.000 0.440 157 K N 0.396 120.816 120.400 0.034 0.000 2.589 157 K HA 0.066 4.389 4.320 0.005 0.000 0.192 157 K C 0.260 176.875 176.600 0.025 0.000 1.029 157 K CA -0.034 56.269 56.287 0.027 0.000 1.031 157 K CB 0.277 32.786 32.500 0.016 0.000 0.821 157 K HN 0.114 nan 8.250 nan 0.000 0.502 158 A N 1.790 124.629 122.820 0.032 0.000 2.371 158 A HA 0.082 4.405 4.320 0.005 0.000 0.257 158 A C 0.172 177.797 177.584 0.069 0.000 1.089 158 A CA -0.500 51.552 52.037 0.025 0.000 0.794 158 A CB 0.370 19.401 19.000 0.053 0.000 1.029 158 A HN 0.116 nan 8.150 nan 0.000 0.488 159 E N 1.157 121.406 120.200 0.082 0.000 2.442 159 E HA -0.042 4.311 4.350 0.005 0.000 0.262 159 E C 0.849 177.520 176.600 0.118 0.000 1.004 159 E CA 0.314 56.776 56.400 0.105 0.000 0.928 159 E CB 0.404 30.179 29.700 0.124 0.000 0.937 159 E HN 0.733 nan 8.360 nan 0.000 0.446 160 E N 1.119 121.365 120.200 0.076 0.000 2.204 160 E HA -0.134 4.219 4.350 0.005 0.000 0.195 160 E C 1.624 178.241 176.600 0.029 0.000 0.990 160 E CA 1.035 57.466 56.400 0.052 0.000 0.821 160 E CB 0.070 29.795 29.700 0.042 0.000 0.750 160 E HN 0.338 nan 8.360 nan 0.000 0.477 161 S N 1.077 116.795 115.700 0.030 0.000 2.345 161 S HA -0.154 4.319 4.470 0.005 0.000 0.220 161 S C 1.724 176.284 174.600 -0.066 0.000 1.031 161 S CA 0.868 59.024 58.200 -0.073 0.000 0.996 161 S CB -0.443 62.720 63.200 -0.063 0.000 0.882 161 S HN 0.271 nan 8.310 nan 0.000 0.445 162 F N 2.458 122.355 119.950 -0.088 0.000 2.075 162 F HA -0.074 4.456 4.527 0.005 0.000 0.297 162 F C 2.053 177.804 175.800 -0.081 0.000 1.113 162 F CA 1.103 59.054 58.000 -0.081 0.000 1.218 162 F CB -0.543 38.433 39.000 -0.040 0.000 0.984 162 F HN 0.132 nan 8.300 nan 0.000 0.472 163 L N 0.669 121.970 121.223 0.131 0.000 2.189 163 L HA -0.127 4.216 4.340 0.005 0.000 0.214 163 L C 2.213 179.022 176.870 -0.101 0.000 1.097 163 L CA 1.971 56.826 54.840 0.025 0.000 0.764 163 L CB -1.238 40.864 42.059 0.072 0.000 0.900 163 L HN 0.216 nan 8.230 nan 0.000 0.436 164 A N -0.813 121.941 122.820 -0.111 0.000 1.898 164 A HA 0.074 4.397 4.320 0.005 0.000 0.214 164 A C 2.454 179.926 177.584 -0.187 0.000 1.183 164 A CA 1.323 53.287 52.037 -0.122 0.000 0.622 164 A CB -1.019 17.921 19.000 -0.100 0.000 0.824 164 A HN 0.531 nan 8.150 nan 0.000 0.444 165 A N -0.208 122.451 122.820 -0.269 0.000 1.865 165 A HA -0.051 4.272 4.320 0.005 0.000 0.217 165 A C 2.223 179.585 177.584 -0.370 0.000 1.191 165 A CA 1.962 53.813 52.037 -0.311 0.000 0.623 165 A CB -1.190 17.566 19.000 -0.406 0.000 0.826 165 A HN 0.415 nan 8.150 nan 0.000 0.444 166 V N 0.172 119.786 119.914 -0.500 0.000 2.252 166 V HA -0.354 3.769 4.120 0.005 0.000 0.249 166 V C 2.767 178.724 176.094 -0.227 0.000 1.056 166 V CA 2.294 64.358 62.300 -0.395 0.000 1.022 166 V CB -0.948 30.667 31.823 -0.347 0.000 0.641 166 V HN 0.574 nan 8.190 nan 0.000 0.445 167 Q N 0.037 119.731 119.800 -0.177 0.000 2.096 167 Q HA -0.231 4.113 4.340 0.005 0.000 0.208 167 Q C 2.375 178.298 176.000 -0.127 0.000 0.993 167 Q CA 2.297 58.033 55.803 -0.111 0.000 0.862 167 Q CB -0.990 27.697 28.738 -0.085 0.000 0.915 167 Q HN 0.735 nan 8.270 nan 0.000 0.416 168 G N 0.970 109.668 108.800 -0.169 0.000 2.480 168 G HA2 -0.226 3.737 3.960 0.005 0.000 0.216 168 G HA3 -0.226 3.737 3.960 0.005 0.000 0.216 168 G C 1.603 176.346 174.900 -0.262 0.000 1.200 168 G CA 0.960 45.941 45.100 -0.200 0.000 0.782 168 G HN 0.321 nan 8.290 nan 0.000 0.554 169 I N 1.651 122.049 120.570 -0.288 0.000 2.091 169 I HA -0.259 3.914 4.170 0.005 0.000 0.239 169 I C 3.353 179.402 176.117 -0.114 0.000 1.061 169 I CA 1.248 62.377 61.300 -0.285 0.000 1.317 169 I CB -0.534 37.356 38.000 -0.182 0.000 1.031 169 I HN 0.250 nan 8.210 nan 0.000 0.401 170 A N 0.372 123.153 122.820 -0.066 0.000 1.997 170 A HA -0.243 4.080 4.320 0.005 0.000 0.221 170 A C 2.421 180.021 177.584 0.026 0.000 1.172 170 A CA 2.443 54.495 52.037 0.024 0.000 0.645 170 A CB -0.796 18.208 19.000 0.007 0.000 0.813 170 A HN 0.475 nan 8.150 nan 0.000 0.454 171 S N -1.579 114.077 115.700 -0.073 0.000 2.453 171 S HA -0.109 4.364 4.470 0.005 0.000 0.231 171 S C 1.311 175.801 174.600 -0.183 0.000 1.005 171 S CA 1.010 59.154 58.200 -0.094 0.000 0.949 171 S CB -0.460 62.674 63.200 -0.110 0.000 0.774 171 S HN 0.684 nan 8.310 nan 0.000 0.510 172 C N 1.582 120.665 119.300 -0.361 0.000 2.578 172 C HA 0.422 4.885 4.460 0.005 0.000 0.285 172 C C -0.227 174.171 174.990 -0.987 0.000 1.297 172 C CA -0.563 58.066 59.018 -0.649 0.000 1.690 172 C CB -1.960 25.282 27.740 -0.829 0.000 1.773 172 C HN 0.326 nan 8.230 nan 0.000 0.594 173 F N 0.864 120.738 119.950 -0.126 0.000 2.588 173 F HA 0.256 4.786 4.527 0.004 0.000 0.318 173 F C 0.803 176.629 175.800 0.044 0.000 1.155 173 F CA -1.232 56.719 58.000 -0.080 0.000 0.967 173 F CB 0.898 39.768 39.000 -0.218 0.000 1.236 173 F HN 0.068 nan 8.300 nan 0.000 0.455 174 D N 0.407 120.971 120.400 0.273 0.000 2.363 174 D HA -0.119 4.524 4.640 0.005 0.000 0.220 174 D C 0.441 176.941 176.300 0.335 0.000 0.994 174 D CA 0.768 54.915 54.000 0.245 0.000 0.890 174 D CB -0.082 40.834 40.800 0.194 0.000 0.906 174 D HN 0.546 nan 8.370 nan 0.000 0.530 175 N N 0.443 119.385 118.700 0.402 0.000 2.234 175 N HA 0.059 4.802 4.740 0.005 0.000 0.227 175 N C -0.768 175.034 175.510 0.487 0.000 1.151 175 N CA -0.369 52.969 53.050 0.480 0.000 0.865 175 N CB 0.915 39.638 38.487 0.393 0.000 1.066 175 N HN -0.041 nan 8.380 nan 0.000 0.515 176 V N 2.085 122.223 119.914 0.373 0.000 2.488 176 V HA 0.521 4.644 4.120 0.005 0.000 0.293 176 V C -1.108 175.118 176.094 0.221 0.000 1.027 176 V CA -0.864 61.554 62.300 0.198 0.000 0.862 176 V CB 0.585 32.433 31.823 0.042 0.000 1.008 176 V HN 0.260 nan 8.190 nan 0.000 0.428 177 F N 3.473 123.507 119.950 0.141 0.000 2.620 177 F HA 0.937 5.467 4.527 0.005 0.000 0.320 177 F C -0.711 175.132 175.800 0.072 0.000 1.069 177 F CA -1.460 56.595 58.000 0.091 0.000 0.953 177 F CB 1.424 40.478 39.000 0.090 0.000 1.322 177 F HN 0.131 nan 8.300 nan 0.000 0.479 178 V N 2.166 122.251 119.914 0.285 0.000 2.567 178 V HA 0.625 4.748 4.120 0.005 0.000 0.289 178 V C 0.559 176.853 176.094 0.334 0.000 1.049 178 V CA -0.647 61.752 62.300 0.165 0.000 0.969 178 V CB 1.181 33.055 31.823 0.085 0.000 0.995 178 V HN 1.135 nan 8.190 nan 0.000 0.471 179 A N 3.311 126.269 122.820 0.230 0.000 2.546 179 A HA 0.195 4.518 4.320 0.005 0.000 0.243 179 A C 1.693 179.400 177.584 0.204 0.000 1.063 179 A CA 0.630 52.843 52.037 0.293 0.000 0.757 179 A CB 0.080 19.239 19.000 0.266 0.000 0.991 179 A HN 1.365 nan 8.150 nan 0.000 0.503 180 S N 2.077 117.892 115.700 0.191 0.000 2.420 180 S HA -0.179 4.294 4.470 0.005 0.000 0.237 180 S C 0.615 175.271 174.600 0.093 0.000 1.023 180 S CA 1.747 60.012 58.200 0.107 0.000 0.991 180 S CB -0.348 62.894 63.200 0.069 0.000 0.792 180 S HN 0.771 nan 8.310 nan 0.000 0.488 181 Q N 0.617 120.489 119.800 0.120 0.000 2.310 181 Q HA 0.621 4.964 4.340 0.005 0.000 0.270 181 Q C -1.476 174.605 176.000 0.135 0.000 1.025 181 Q CA -0.372 55.498 55.803 0.112 0.000 0.772 181 Q CB 2.138 30.947 28.738 0.119 0.000 1.253 181 Q HN 0.330 nan 8.270 nan 0.000 0.450 182 L N 2.663 123.930 121.223 0.073 0.000 2.272 182 L HA 0.416 4.759 4.340 0.005 0.000 0.289 182 L C 0.156 177.116 176.870 0.150 0.000 1.032 182 L CA -0.738 54.111 54.840 0.015 0.000 0.810 182 L CB 1.048 43.035 42.059 -0.121 0.000 1.205 182 L HN 0.498 nan 8.230 nan 0.000 0.422 183 E N 1.528 121.955 120.200 0.378 0.000 2.283 183 E HA 0.172 4.525 4.350 0.005 0.000 0.267 183 E C -0.436 176.274 176.600 0.184 0.000 1.045 183 E CA -0.355 56.184 56.400 0.231 0.000 0.884 183 E CB 2.112 31.909 29.700 0.161 0.000 1.106 183 E HN 0.358 nan 8.360 nan 0.000 0.408 184 S N 1.647 117.411 115.700 0.106 0.000 2.592 184 S HA 0.204 4.677 4.470 0.005 0.000 0.305 184 S C -0.225 174.406 174.600 0.051 0.000 1.118 184 S CA -0.632 57.612 58.200 0.074 0.000 1.075 184 S CB -0.481 62.752 63.200 0.055 0.000 1.107 184 S HN 0.257 nan 8.310 nan 0.000 0.503 185 V N 5.413 125.354 119.914 0.045 0.000 2.655 185 V HA 0.211 4.334 4.120 0.005 0.000 0.300 185 V C 0.326 176.409 176.094 -0.019 0.000 1.044 185 V CA -0.093 62.201 62.300 -0.011 0.000 1.095 185 V CB 1.054 32.854 31.823 -0.039 0.000 0.952 185 V HN 0.604 nan 8.190 nan 0.000 0.485 186 V N 4.635 124.538 119.914 -0.018 0.000 2.604 186 V HA 0.297 4.420 4.120 0.005 0.000 0.305 186 V C -0.487 175.610 176.094 0.004 0.000 1.043 186 V CA -0.977 61.329 62.300 0.011 0.000 0.888 186 V CB 1.759 33.600 31.823 0.030 0.000 0.995 186 V HN 0.737 nan 8.190 nan 0.000 0.429 187 Y N 4.416 124.664 120.300 -0.088 0.000 2.810 187 Y HA 0.257 4.810 4.550 0.005 0.000 0.332 187 Y C 1.169 176.967 175.900 -0.170 0.000 1.243 187 Y CA 0.881 58.915 58.100 -0.110 0.000 1.537 187 Y CB 0.317 38.735 38.460 -0.070 0.000 1.265 187 Y HN 1.102 nan 8.280 nan 0.000 0.572 188 A N 3.305 125.533 122.820 -0.986 0.000 2.945 188 A HA -0.258 4.065 4.320 0.005 0.000 0.263 188 A C 0.745 177.936 177.584 -0.654 0.000 1.293 188 A CA 1.131 52.532 52.037 -1.059 0.000 0.944 188 A CB -2.092 15.953 19.000 -1.592 0.000 1.093 188 A HN 1.107 nan 8.150 nan 0.000 0.786 189 S N -1.781 113.702 115.700 -0.361 0.000 2.690 189 S HA 0.468 4.941 4.470 0.005 0.000 0.291 189 S C 0.806 175.339 174.600 -0.112 0.000 1.138 189 S CA 0.360 58.461 58.200 -0.165 0.000 1.013 189 S CB 0.746 63.914 63.200 -0.053 0.000 1.053 189 S HN 1.061 nan 8.310 nan 0.000 0.539 190 W N 3.052 124.256 121.300 -0.161 0.000 2.341 190 W HA -0.212 4.451 4.660 0.005 0.000 0.283 190 W C 1.596 178.054 176.519 -0.102 0.000 1.215 190 W CA 2.213 59.473 57.345 -0.142 0.000 1.211 190 W CB -1.024 28.372 29.460 -0.105 0.000 1.131 190 W HN 0.943 nan 8.180 nan 0.000 0.552 191 T N -0.329 114.131 114.554 -0.158 0.000 2.788 191 T HA -0.281 4.072 4.350 0.005 0.000 0.268 191 T C 1.743 176.259 174.700 -0.307 0.000 1.044 191 T CA 1.632 63.608 62.100 -0.206 0.000 1.139 191 T CB -0.688 68.152 68.868 -0.046 0.000 0.867 191 T HN 0.091 nan 8.240 nan 0.000 0.454 192 R N 1.271 121.605 120.500 -0.278 0.000 2.127 192 R HA 0.001 4.344 4.340 0.005 0.000 0.238 192 R C 2.121 178.245 176.300 -0.295 0.000 1.134 192 R CA 1.295 57.240 56.100 -0.258 0.000 0.975 192 R CB -1.195 28.972 30.300 -0.221 0.000 0.865 192 R HN 0.391 nan 8.270 nan 0.000 0.447 193 V N 0.420 120.062 119.914 -0.454 0.000 2.488 193 V HA -0.110 4.013 4.120 0.005 0.000 0.246 193 V C 2.166 177.993 176.094 -0.446 0.000 1.046 193 V CA 1.806 63.837 62.300 -0.449 0.000 1.053 193 V CB -0.398 30.872 31.823 -0.921 0.000 0.679 193 V HN 0.266 nan 8.190 nan 0.000 0.458 194 K N 1.116 121.130 120.400 -0.642 0.000 2.057 194 K HA -0.084 4.239 4.320 0.005 0.000 0.207 194 K C 2.097 178.575 176.600 -0.203 0.000 1.049 194 K CA 1.623 57.688 56.287 -0.369 0.000 0.931 194 K CB -0.722 31.607 32.500 -0.285 0.000 0.714 194 K HN 0.380 nan 8.250 nan 0.000 0.440 195 A N 1.158 123.791 122.820 -0.312 0.000 1.873 195 A HA -0.237 4.086 4.320 0.005 0.000 0.218 195 A C 1.869 179.310 177.584 -0.240 0.000 1.193 195 A CA 2.277 54.002 52.037 -0.521 0.000 0.629 195 A CB -0.839 17.652 19.000 -0.849 0.000 0.826 195 A HN 0.415 nan 8.150 nan 0.000 0.447 196 D N -0.334 119.991 120.400 -0.126 0.000 2.178 196 D HA -0.049 4.594 4.640 0.005 0.000 0.202 196 D C 1.942 178.293 176.300 0.085 0.000 0.974 196 D CA 0.819 54.823 54.000 0.006 0.000 0.841 196 D CB -0.216 40.631 40.800 0.078 0.000 0.953 196 D HN 0.462 nan 8.370 nan 0.000 0.478 197 L N 0.894 122.174 121.223 0.095 0.000 2.141 197 L HA -0.131 4.212 4.340 0.005 0.000 0.209 197 L C 2.074 179.011 176.870 0.111 0.000 1.094 197 L CA 0.615 55.535 54.840 0.133 0.000 0.763 197 L CB -0.276 41.846 42.059 0.106 0.000 0.908 197 L HN -0.028 nan 8.230 nan 0.000 0.437 198 N N -0.350 118.404 118.700 0.091 0.000 2.106 198 N HA -0.155 4.588 4.740 0.005 0.000 0.188 198 N C 1.900 177.510 175.510 0.166 0.000 1.029 198 N CA 1.609 54.739 53.050 0.133 0.000 0.848 198 N CB -0.561 38.027 38.487 0.168 0.000 1.007 198 N HN 0.351 nan 8.380 nan 0.000 0.423 199 C N 1.050 120.440 119.300 0.150 0.000 2.429 199 C HA 0.014 4.477 4.460 0.005 0.000 0.277 199 C C 2.845 177.927 174.990 0.153 0.000 1.262 199 C CA 0.339 59.452 59.018 0.158 0.000 1.733 199 C CB -0.935 26.848 27.740 0.072 0.000 2.010 199 C HN 0.444 nan 8.230 nan 0.000 0.483 200 M N 0.626 120.307 119.600 0.134 0.000 2.073 200 M HA -0.249 4.234 4.480 0.005 0.000 0.258 200 M C 2.399 178.830 176.300 0.219 0.000 1.070 200 M CA 2.038 57.439 55.300 0.169 0.000 1.103 200 M CB -0.520 32.175 32.600 0.158 0.000 1.321 200 M HN 0.402 nan 8.290 nan 0.000 0.405 201 K N 0.236 120.741 120.400 0.174 0.000 2.020 201 K HA -0.240 4.083 4.320 0.005 0.000 0.212 201 K C 1.468 178.188 176.600 0.200 0.000 1.050 201 K CA 2.185 58.575 56.287 0.172 0.000 0.929 201 K CB -0.215 32.360 32.500 0.125 0.000 0.714 201 K HN 0.287 nan 8.250 nan 0.000 0.443 202 D N 0.902 121.409 120.400 0.179 0.000 2.088 202 D HA -0.196 4.447 4.640 0.005 0.000 0.191 202 D C 2.141 178.526 176.300 0.142 0.000 0.992 202 D CA 1.423 55.498 54.000 0.125 0.000 0.831 202 D CB -0.449 40.478 40.800 0.212 0.000 0.973 202 D HN 0.236 nan 8.370 nan 0.000 0.447 203 L N -0.203 121.170 121.223 0.250 0.000 2.043 203 L HA -0.244 4.099 4.340 0.005 0.000 0.212 203 L C 2.550 179.587 176.870 0.278 0.000 1.075 203 L CA 1.159 56.069 54.840 0.116 0.000 0.752 203 L CB -0.513 41.432 42.059 -0.190 0.000 0.891 203 L HN 0.080 nan 8.230 nan 0.000 0.432 204 Y N 1.421 121.936 120.300 0.358 0.000 2.070 204 Y HA -0.303 4.251 4.550 0.006 0.000 0.280 204 Y C 2.839 178.872 175.900 0.221 0.000 1.148 204 Y CA 2.102 60.494 58.100 0.487 0.000 1.125 204 Y CB -0.205 38.434 38.460 0.299 0.000 0.975 204 Y HN 0.136 nan 8.280 nan 0.000 0.492 205 R N 0.558 121.180 120.500 0.204 0.000 2.307 205 R HA -0.048 4.295 4.340 0.005 0.000 0.199 205 R C 1.679 177.954 176.300 -0.042 0.000 1.000 205 R CA 1.348 57.471 56.100 0.038 0.000 1.023 205 R CB -0.761 29.596 30.300 0.095 0.000 0.908 205 R HN 0.592 nan 8.270 nan 0.000 0.473 206 M N -1.033 118.538 119.600 -0.049 0.000 2.514 206 M HA 0.239 4.722 4.480 0.005 0.000 0.258 206 M C 0.009 176.215 176.300 -0.158 0.000 1.119 206 M CA 0.485 55.712 55.300 -0.121 0.000 1.111 206 M CB 0.501 32.986 32.600 -0.191 0.000 1.390 206 M HN 0.058 nan 8.290 nan 0.000 0.475 207 N N 0.277 118.889 118.700 -0.146 0.000 2.647 207 N HA 0.353 5.096 4.740 0.005 0.000 0.259 207 N C -1.475 173.931 175.510 -0.174 0.000 1.098 207 N CA 0.329 53.270 53.050 -0.182 0.000 0.984 207 N CB 2.006 40.164 38.487 -0.548 0.000 1.683 207 N HN 0.171 nan 8.380 nan 0.000 0.501 208 A N 3.002 125.674 122.820 -0.246 0.000 2.500 208 A HA 0.276 4.599 4.320 0.005 0.000 0.267 208 A C 0.664 178.030 177.584 -0.362 0.000 1.290 208 A CA -0.171 51.617 52.037 -0.416 0.000 0.928 208 A CB -0.467 18.340 19.000 -0.321 0.000 1.066 208 A HN 0.796 nan 8.150 nan 0.000 0.516 209 N N -0.125 118.459 118.700 -0.195 0.000 2.282 209 N HA 0.061 4.804 4.740 0.005 0.000 0.185 209 N C 0.256 175.768 175.510 0.003 0.000 1.099 209 N CA -0.427 52.589 53.050 -0.056 0.000 0.878 209 N CB 0.145 38.698 38.487 0.110 0.000 0.993 209 N HN 0.784 nan 8.380 nan 0.000 0.481 210 W N 2.050 123.388 121.300 0.064 0.000 2.170 210 W HA 0.292 4.955 4.660 0.004 0.000 0.336 210 W C 0.458 176.922 176.519 -0.092 0.000 1.283 210 W CA -0.509 56.869 57.345 0.055 0.000 1.224 210 W CB 0.407 29.985 29.460 0.195 0.000 1.132 210 W HN -0.196 nan 8.180 nan 0.000 0.571 211 K N 1.748 122.127 120.400 -0.035 0.000 2.063 211 K HA 0.023 4.346 4.320 0.005 0.000 0.204 211 K C 0.019 176.623 176.600 0.006 0.000 1.039 211 K CA 1.066 57.243 56.287 -0.184 0.000 0.957 211 K CB -0.454 31.646 32.500 -0.667 0.000 0.764 211 K HN 0.402 nan 8.250 nan 0.000 0.447 212 Y N -0.487 119.840 120.300 0.045 0.000 2.536 212 Y HA 0.421 4.974 4.550 0.005 0.000 0.347 212 Y C -0.543 175.473 175.900 0.193 0.000 1.000 212 Y CA -1.608 56.573 58.100 0.135 0.000 1.051 212 Y CB 1.510 40.005 38.460 0.060 0.000 1.259 212 Y HN -0.148 nan 8.280 nan 0.000 0.468 213 L N 3.311 124.713 121.223 0.299 0.000 2.329 213 L HA 0.749 5.092 4.340 0.005 0.000 0.279 213 L C -1.679 175.166 176.870 -0.042 0.000 1.014 213 L CA -0.695 54.178 54.840 0.056 0.000 0.814 213 L CB 0.957 43.106 42.059 0.151 0.000 1.257 213 L HN 0.426 nan 8.230 nan 0.000 0.424 214 I N 5.335 125.703 120.570 -0.337 0.000 2.447 214 I HA 0.432 4.605 4.170 0.005 0.000 0.287 214 I C -0.597 175.245 176.117 -0.457 0.000 1.023 214 I CA -0.503 60.552 61.300 -0.408 0.000 1.083 214 I CB 1.641 39.312 38.000 -0.548 0.000 1.245 214 I HN 0.697 nan 8.210 nan 0.000 0.434 215 N N 7.934 126.285 118.700 -0.582 0.000 2.473 215 N HA 0.673 5.416 4.740 0.005 0.000 0.291 215 N C -1.121 174.166 175.510 -0.371 0.000 1.083 215 N CA -0.403 52.354 53.050 -0.488 0.000 0.951 215 N CB 1.881 39.924 38.487 -0.740 0.000 1.164 215 N HN 0.504 nan 8.380 nan 0.000 0.480 216 L N -0.141 120.939 121.223 -0.239 0.000 2.359 216 L HA 0.611 4.954 4.340 0.005 0.000 0.256 216 L C -0.050 176.764 176.870 -0.093 0.000 1.026 216 L CA -1.170 53.514 54.840 -0.260 0.000 0.828 216 L CB 2.074 43.955 42.059 -0.297 0.000 1.406 216 L HN 0.837 nan 8.230 nan 0.000 0.413 217 C N -1.772 117.475 119.300 -0.089 0.000 2.771 217 C HA 0.722 5.185 4.460 0.005 0.000 0.333 217 C C 1.643 176.668 174.990 0.058 0.000 1.267 217 C CA 0.064 59.110 59.018 0.047 0.000 1.721 217 C CB 0.938 28.758 27.740 0.134 0.000 2.222 217 C HN 0.999 nan 8.230 nan 0.000 0.485 218 G N 0.674 109.550 108.800 0.127 0.000 2.469 218 G HA2 -0.157 3.806 3.960 0.005 0.000 0.220 218 G HA3 -0.157 3.806 3.960 0.005 0.000 0.220 218 G C 1.064 176.047 174.900 0.138 0.000 1.136 218 G CA 1.048 46.228 45.100 0.134 0.000 0.759 218 G HN 0.826 nan 8.290 nan 0.000 0.562 219 M N 1.252 120.936 119.600 0.140 0.000 2.530 219 M HA 0.196 4.679 4.480 0.005 0.000 0.231 219 M C -0.620 175.820 176.300 0.233 0.000 1.180 219 M CA 0.023 55.423 55.300 0.168 0.000 0.985 219 M CB 0.303 32.967 32.600 0.107 0.000 1.623 219 M HN -0.043 nan 8.290 nan 0.000 0.475 220 D N 0.284 120.801 120.400 0.194 0.000 2.210 220 D HA 0.405 5.049 4.640 0.005 0.000 0.249 220 D C -1.322 175.256 176.300 0.464 0.000 1.062 220 D CA 0.127 54.274 54.000 0.245 0.000 0.891 220 D CB 1.795 42.567 40.800 -0.047 0.000 1.186 220 D HN -0.023 nan 8.370 nan 0.000 0.432 221 F N 2.341 122.580 119.950 0.483 0.000 2.561 221 F HA 0.301 4.831 4.527 0.005 0.000 0.313 221 F C -2.262 173.723 175.800 0.307 0.000 1.126 221 F CA -2.060 56.102 58.000 0.269 0.000 0.918 221 F CB 2.330 41.190 39.000 -0.234 0.000 1.199 221 F HN 0.061 nan 8.300 nan 0.000 0.444 222 P HA 0.191 nan 4.420 nan 0.000 0.271 222 P C 0.103 177.238 177.300 -0.274 0.000 1.233 222 P CA 0.202 62.981 63.100 -0.535 0.000 0.789 222 P CB 1.310 32.542 31.700 -0.780 0.000 0.951 223 I N -3.447 116.931 120.570 -0.319 0.000 3.817 223 I HA 0.432 4.605 4.170 0.005 0.000 0.322 223 I C -0.397 175.563 176.117 -0.261 0.000 1.512 223 I CA -0.423 60.758 61.300 -0.199 0.000 1.066 223 I CB 0.312 38.262 38.000 -0.084 0.000 1.336 223 I HN -0.036 nan 8.210 nan 0.000 0.539 224 K N 1.997 122.195 120.400 -0.336 0.000 2.527 224 K HA 0.427 4.750 4.320 0.005 0.000 0.260 224 K C -0.245 176.187 176.600 -0.280 0.000 0.937 224 K CA -0.298 55.822 56.287 -0.278 0.000 0.826 224 K CB 2.722 35.071 32.500 -0.251 0.000 1.359 224 K HN 0.252 nan 8.250 nan 0.000 0.434 225 T N -2.260 112.172 114.554 -0.203 0.000 2.816 225 T HA 0.094 4.447 4.350 0.005 0.000 0.282 225 T C 1.214 175.836 174.700 -0.131 0.000 0.993 225 T CA -0.226 61.776 62.100 -0.165 0.000 0.994 225 T CB 0.833 69.631 68.868 -0.117 0.000 1.025 225 T HN 0.644 nan 8.240 nan 0.000 0.529 226 N N -0.446 118.198 118.700 -0.093 0.000 2.149 226 N HA -0.148 4.595 4.740 0.005 0.000 0.188 226 N C 1.810 177.302 175.510 -0.030 0.000 1.019 226 N CA 1.020 54.048 53.050 -0.035 0.000 0.857 226 N CB -0.215 38.261 38.487 -0.018 0.000 0.997 226 N HN 0.553 nan 8.380 nan 0.000 0.426 227 L N 1.895 123.088 121.223 -0.051 0.000 2.017 227 L HA -0.111 4.233 4.340 0.005 0.000 0.208 227 L C 2.022 178.846 176.870 -0.077 0.000 1.073 227 L CA 1.676 56.484 54.840 -0.054 0.000 0.745 227 L CB -0.632 41.395 42.059 -0.055 0.000 0.894 227 L HN 0.170 nan 8.230 nan 0.000 0.432 228 E N -0.346 119.800 120.200 -0.090 0.000 2.058 228 E HA -0.261 4.092 4.350 0.005 0.000 0.194 228 E C 2.280 178.815 176.600 -0.110 0.000 0.997 228 E CA 1.824 58.161 56.400 -0.104 0.000 0.801 228 E CB -0.319 29.310 29.700 -0.118 0.000 0.746 228 E HN 0.553 nan 8.360 nan 0.000 0.450 229 I N 0.973 121.483 120.570 -0.100 0.000 2.127 229 I HA -0.282 3.891 4.170 0.005 0.000 0.241 229 I C 2.486 178.569 176.117 -0.057 0.000 1.075 229 I CA 0.985 62.240 61.300 -0.074 0.000 1.334 229 I CB -0.378 37.607 38.000 -0.026 0.000 1.040 229 I HN -0.017 nan 8.210 nan 0.000 0.405 230 V N 0.838 120.737 119.914 -0.026 0.000 2.392 230 V HA -0.287 3.836 4.120 0.005 0.000 0.249 230 V C 2.575 178.498 176.094 -0.285 0.000 1.059 230 V CA 1.837 64.112 62.300 -0.041 0.000 1.051 230 V CB -0.821 31.005 31.823 0.005 0.000 0.658 230 V HN 0.379 nan 8.190 nan 0.000 0.455 231 R N 0.178 120.551 120.500 -0.212 0.000 2.062 231 R HA -0.118 4.225 4.340 0.005 0.000 0.231 231 R C 2.407 178.575 176.300 -0.221 0.000 1.136 231 R CA 1.386 57.348 56.100 -0.230 0.000 0.948 231 R CB -0.357 29.850 30.300 -0.155 0.000 0.845 231 R HN 0.503 nan 8.270 nan 0.000 0.430 232 K N 0.732 121.026 120.400 -0.177 0.000 2.147 232 K HA -0.109 4.214 4.320 0.005 0.000 0.205 232 K C 2.145 178.624 176.600 -0.202 0.000 1.049 232 K CA 1.036 57.223 56.287 -0.167 0.000 0.936 232 K CB -0.140 32.268 32.500 -0.153 0.000 0.722 232 K HN 0.197 nan 8.250 nan 0.000 0.446 233 L N 1.109 122.186 121.223 -0.245 0.000 2.056 233 L HA -0.157 4.186 4.340 0.005 0.000 0.207 233 L C 2.288 179.002 176.870 -0.260 0.000 1.078 233 L CA 1.293 55.924 54.840 -0.348 0.000 0.749 233 L CB -0.355 41.595 42.059 -0.182 0.000 0.901 233 L HN 0.147 nan 8.230 nan 0.000 0.433 234 K N -0.467 119.710 120.400 -0.371 0.000 2.097 234 K HA -0.154 4.169 4.320 0.005 0.000 0.206 234 K C 2.148 178.667 176.600 -0.134 0.000 1.049 234 K CA 1.506 57.603 56.287 -0.317 0.000 0.933 234 K CB -0.307 31.913 32.500 -0.467 0.000 0.717 234 K HN 0.386 nan 8.250 nan 0.000 0.442 235 C N 0.622 119.836 119.300 -0.144 0.000 2.435 235 C HA -0.026 4.437 4.460 0.005 0.000 0.279 235 C C 2.574 177.542 174.990 -0.037 0.000 1.321 235 C CA 0.644 59.611 59.018 -0.084 0.000 1.752 235 C CB -0.667 27.016 27.740 -0.095 0.000 1.959 235 C HN 0.395 nan 8.230 nan 0.000 0.500 236 S N 0.416 116.092 115.700 -0.040 0.000 2.555 236 S HA -0.070 4.403 4.470 0.005 0.000 0.230 236 S C 1.027 175.706 174.600 0.132 0.000 0.978 236 S CA 1.111 59.335 58.200 0.040 0.000 0.934 236 S CB -0.794 62.410 63.200 0.007 0.000 0.766 236 S HN 0.892 nan 8.310 nan 0.000 0.533 237 T N 0.120 114.743 114.554 0.115 0.000 3.219 237 T HA -0.169 4.184 4.350 0.005 0.000 0.433 237 T C 1.104 175.920 174.700 0.193 0.000 0.771 237 T CA 0.652 62.837 62.100 0.141 0.000 2.178 237 T CB -2.497 66.421 68.868 0.083 0.000 1.666 237 T HN 1.089 nan 8.240 nan 0.000 0.607 238 G N 0.080 109.060 108.800 0.300 0.000 2.196 238 G HA2 -0.285 3.678 3.960 0.005 0.000 0.268 238 G HA3 -0.285 3.678 3.960 0.005 0.000 0.268 238 G C -0.100 174.899 174.900 0.164 0.000 0.975 238 G CA 0.551 45.778 45.100 0.212 0.000 0.648 238 G HN 0.921 nan 8.290 nan 0.000 0.538 239 E N 0.771 121.125 120.200 0.256 0.000 2.242 239 E HA 0.325 4.678 4.350 0.005 0.000 0.275 239 E C 0.413 177.161 176.600 0.247 0.000 1.002 239 E CA -0.737 55.795 56.400 0.220 0.000 0.841 239 E CB 0.703 30.587 29.700 0.307 0.000 1.109 239 E HN 0.331 nan 8.360 nan 0.000 0.394 240 N N 2.000 120.723 118.700 0.039 0.000 2.381 240 N HA 0.127 4.870 4.740 0.005 0.000 0.254 240 N C -0.155 175.394 175.510 0.065 0.000 1.264 240 N CA -0.020 53.013 53.050 -0.029 0.000 0.942 240 N CB 0.576 38.831 38.487 -0.387 0.000 1.190 240 N HN 0.349 nan 8.380 nan 0.000 0.495 241 N N 0.662 119.414 118.700 0.086 0.000 2.500 241 N HA 0.435 5.178 4.740 0.005 0.000 0.291 241 N C -1.678 173.908 175.510 0.126 0.000 1.092 241 N CA -0.314 52.828 53.050 0.152 0.000 0.890 241 N CB 0.937 39.507 38.487 0.139 0.000 1.466 241 N HN 0.604 nan 8.380 nan 0.000 0.507 242 L N -0.348 120.964 121.223 0.148 0.000 2.724 242 L HA 0.548 4.891 4.340 0.005 0.000 0.258 242 L C -0.373 176.628 176.870 0.219 0.000 0.967 242 L CA -1.033 53.919 54.840 0.187 0.000 0.891 242 L CB 1.570 43.722 42.059 0.155 0.000 1.456 242 L HN 0.300 nan 8.230 nan 0.000 0.416 243 E N 0.657 121.012 120.200 0.260 0.000 2.452 243 E HA 0.280 4.633 4.350 0.005 0.000 0.261 243 E C -0.802 175.941 176.600 0.238 0.000 0.987 243 E CA 0.669 57.228 56.400 0.267 0.000 0.926 243 E CB 0.627 30.501 29.700 0.290 0.000 0.934 243 E HN 0.716 nan 8.360 nan 0.000 0.452 244 T N 4.156 118.849 114.554 0.231 0.000 4.209 244 T HA 0.150 4.503 4.350 0.005 0.000 0.319 244 T C -1.585 173.250 174.700 0.224 0.000 0.730 244 T CA -0.626 61.593 62.100 0.199 0.000 0.949 244 T CB -0.043 68.858 68.868 0.055 0.000 1.110 244 T HN 0.621 nan 8.240 nan 0.000 0.470 245 E N 2.228 122.637 120.200 0.348 0.000 2.423 245 E HA 0.497 4.850 4.350 0.005 0.000 0.269 245 E C -0.724 176.181 176.600 0.508 0.000 0.948 245 E CA -1.441 55.198 56.400 0.398 0.000 0.802 245 E CB 1.471 31.330 29.700 0.265 0.000 1.339 245 E HN 0.405 nan 8.360 nan 0.000 0.445 246 K N 1.024 121.648 120.400 0.374 0.000 2.530 246 K HA -0.085 4.238 4.320 0.005 0.000 0.280 246 K C -0.110 176.567 176.600 0.129 0.000 1.004 246 K CA -0.079 56.319 56.287 0.184 0.000 1.071 246 K CB 0.273 32.855 32.500 0.137 0.000 0.876 246 K HN 0.563 nan 8.250 nan 0.000 0.487 247 M N 7.694 127.311 119.600 0.027 0.000 2.427 247 M HA 0.134 4.617 4.480 0.005 0.000 0.345 247 M C -2.278 174.094 176.300 0.119 0.000 1.653 247 M CA -1.364 53.994 55.300 0.096 0.000 1.138 247 M CB 0.439 33.083 32.600 0.074 0.000 1.995 247 M HN 0.375 nan 8.290 nan 0.000 0.459 248 P HA 0.204 nan 4.420 nan 0.000 0.271 248 P C -2.373 174.977 177.300 0.082 0.000 1.218 248 P CA -1.034 62.124 63.100 0.096 0.000 0.780 248 P CB 0.123 31.876 31.700 0.089 0.000 0.901 249 P HA -0.180 nan 4.420 nan 0.000 0.215 249 P C 0.814 178.105 177.300 -0.015 0.000 1.157 249 P CA 1.557 64.667 63.100 0.017 0.000 0.868 249 P CB -0.446 31.256 31.700 0.004 0.000 0.788 250 N N -0.974 117.717 118.700 -0.015 0.000 2.571 250 N HA -0.109 4.634 4.740 0.005 0.000 0.189 250 N C 1.261 176.754 175.510 -0.029 0.000 1.154 250 N CA 0.692 53.720 53.050 -0.036 0.000 0.907 250 N CB -0.451 38.010 38.487 -0.044 0.000 0.977 250 N HN 0.074 nan 8.380 nan 0.000 0.449 251 K N -0.138 120.267 120.400 0.008 0.000 2.438 251 K HA 0.176 4.499 4.320 0.005 0.000 0.205 251 K C 0.542 177.152 176.600 0.016 0.000 1.033 251 K CA -0.086 56.231 56.287 0.052 0.000 1.089 251 K CB 0.385 32.965 32.500 0.133 0.000 0.857 251 K HN 0.210 nan 8.250 nan 0.000 0.522 252 E N 0.425 120.535 120.200 -0.151 0.000 2.230 252 E HA -0.074 4.279 4.350 0.005 0.000 0.192 252 E C 0.902 176.997 176.600 -0.841 0.000 0.987 252 E CA 0.423 56.457 56.400 -0.611 0.000 0.841 252 E CB 0.342 29.736 29.700 -0.511 0.000 0.783 252 E HN 0.191 nan 8.360 nan 0.000 0.481 253 E N 0.946 120.911 120.200 -0.392 0.000 2.401 253 E HA -0.138 4.215 4.350 0.005 0.000 0.199 253 E C 1.626 178.157 176.600 -0.115 0.000 1.023 253 E CA 0.561 56.810 56.400 -0.251 0.000 0.859 253 E CB -0.082 29.547 29.700 -0.118 0.000 0.780 253 E HN 0.256 nan 8.360 nan 0.000 0.523 254 R N -0.073 120.316 120.500 -0.185 0.000 2.148 254 R HA -0.066 4.277 4.340 0.005 0.000 0.223 254 R C 1.776 178.110 176.300 0.058 0.000 1.088 254 R CA 1.308 57.379 56.100 -0.050 0.000 0.985 254 R CB -0.015 30.387 30.300 0.170 0.000 0.880 254 R HN 0.364 nan 8.270 nan 0.000 0.451 255 W N -1.083 120.242 121.300 0.041 0.000 2.714 255 W HA 0.354 5.017 4.660 0.005 0.000 0.353 255 W C 0.611 177.162 176.519 0.054 0.000 0.999 255 W CA -0.513 56.808 57.345 -0.040 0.000 1.629 255 W CB -0.011 29.330 29.460 -0.198 0.000 1.106 255 W HN -0.137 nan 8.180 nan 0.000 0.545 256 K N 1.265 121.512 120.400 -0.255 0.000 2.137 256 K HA 0.030 4.353 4.320 0.005 0.000 0.202 256 K C 0.850 177.436 176.600 -0.024 0.000 1.052 256 K CA 0.763 56.956 56.287 -0.156 0.000 0.961 256 K CB 0.144 32.423 32.500 -0.369 0.000 0.741 256 K HN -0.230 nan 8.250 nan 0.000 0.452 257 K N 1.374 121.775 120.400 0.001 0.000 2.118 257 K HA 0.219 4.542 4.320 0.005 0.000 0.254 257 K C -0.297 176.313 176.600 0.016 0.000 0.961 257 K CA -0.520 55.735 56.287 -0.053 0.000 0.876 257 K CB 1.620 33.991 32.500 -0.214 0.000 1.077 257 K HN -0.005 nan 8.250 nan 0.000 0.440 258 R N 1.630 122.073 120.500 -0.095 0.000 2.441 258 R HA 0.208 4.551 4.340 0.005 0.000 0.284 258 R C -0.956 175.265 176.300 -0.132 0.000 1.070 258 R CA -0.097 55.980 56.100 -0.039 0.000 1.047 258 R CB 0.436 30.695 30.300 -0.068 0.000 1.016 258 R HN 0.428 nan 8.270 nan 0.000 0.477 259 Y N 0.836 121.120 120.300 -0.027 0.000 2.499 259 Y HA 0.618 5.171 4.550 0.005 0.000 0.347 259 Y C -0.140 175.769 175.900 0.015 0.000 0.987 259 Y CA -0.598 57.512 58.100 0.017 0.000 1.044 259 Y CB 2.495 41.006 38.460 0.086 0.000 1.245 259 Y HN 0.741 nan 8.280 nan 0.000 0.461 260 A N 1.419 124.327 122.820 0.147 0.000 2.475 260 A HA 0.753 5.076 4.320 0.005 0.000 0.301 260 A C -1.676 175.973 177.584 0.110 0.000 1.059 260 A CA -0.783 51.312 52.037 0.096 0.000 0.710 260 A CB 1.116 20.137 19.000 0.036 0.000 1.288 260 A HN 0.472 nan 8.150 nan 0.000 0.408 261 V N 2.010 121.978 119.914 0.091 0.000 2.427 261 V HA 0.361 4.484 4.120 0.005 0.000 0.268 261 V C -0.295 175.837 176.094 0.064 0.000 1.046 261 V CA -0.078 62.274 62.300 0.087 0.000 0.970 261 V CB 0.862 32.731 31.823 0.076 0.000 1.001 261 V HN 0.576 nan 8.190 nan 0.000 0.476 262 V N 4.572 124.525 119.914 0.065 0.000 2.444 262 V HA 0.423 4.546 4.120 0.005 0.000 0.294 262 V C 0.190 176.312 176.094 0.047 0.000 1.022 262 V CA -0.608 61.720 62.300 0.047 0.000 0.850 262 V CB 1.476 33.322 31.823 0.039 0.000 0.992 262 V HN 0.961 nan 8.190 nan 0.000 0.426 263 D N 4.471 124.894 120.400 0.037 0.000 2.708 263 D HA -0.210 4.433 4.640 0.005 0.000 0.236 263 D C 1.335 177.658 176.300 0.039 0.000 1.146 263 D CA 1.642 55.662 54.000 0.034 0.000 0.662 263 D CB -0.860 39.957 40.800 0.029 0.000 1.059 263 D HN 1.390 nan 8.370 nan 0.000 0.428 264 G N -0.126 108.700 108.800 0.044 0.000 2.234 264 G HA2 -0.370 3.593 3.960 0.005 0.000 0.260 264 G HA3 -0.370 3.593 3.960 0.005 0.000 0.260 264 G C 0.358 175.299 174.900 0.067 0.000 0.987 264 G CA 0.874 46.003 45.100 0.047 0.000 0.625 264 G HN 0.602 nan 8.290 nan 0.000 0.532 265 K N 0.256 120.704 120.400 0.080 0.000 2.244 265 K HA 0.665 4.988 4.320 0.005 0.000 0.260 265 K C -0.295 176.392 176.600 0.144 0.000 0.951 265 K CA -1.141 55.216 56.287 0.117 0.000 0.826 265 K CB 1.075 33.641 32.500 0.109 0.000 1.108 265 K HN 0.111 nan 8.250 nan 0.000 0.433 266 L N 4.568 125.909 121.223 0.197 0.000 2.433 266 L HA 0.194 4.537 4.340 0.005 0.000 0.275 266 L C -0.565 176.499 176.870 0.323 0.000 1.128 266 L CA 0.791 55.782 54.840 0.250 0.000 0.875 266 L CB 0.441 42.652 42.059 0.253 0.000 1.171 266 L HN 0.786 nan 8.230 nan 0.000 0.463 267 T N 1.082 115.789 114.554 0.256 0.000 2.908 267 T HA 0.383 4.736 4.350 0.005 0.000 0.290 267 T C -0.134 174.608 174.700 0.070 0.000 1.034 267 T CA -1.019 61.189 62.100 0.179 0.000 1.010 267 T CB 1.232 70.144 68.868 0.073 0.000 1.068 267 T HN 0.484 nan 8.240 nan 0.000 0.481 268 N N 1.611 120.219 118.700 -0.154 0.000 2.431 268 N HA 0.078 4.821 4.740 0.005 0.000 0.265 268 N C 1.479 176.764 175.510 -0.375 0.000 1.184 268 N CA 0.251 52.902 53.050 -0.666 0.000 0.943 268 N CB 1.306 39.450 38.487 -0.572 0.000 1.080 268 N HN 0.901 nan 8.380 nan 0.000 0.477 269 T N 0.966 115.300 114.554 -0.366 0.000 3.035 269 T HA 0.120 4.473 4.350 0.005 0.000 0.268 269 T C 1.338 175.932 174.700 -0.178 0.000 1.109 269 T CA 0.937 62.918 62.100 -0.198 0.000 1.119 269 T CB -0.242 68.540 68.868 -0.144 0.000 0.900 269 T HN 0.648 nan 8.240 nan 0.000 0.503 270 G N 1.303 109.965 108.800 -0.230 0.000 2.268 270 G HA2 -0.200 3.763 3.960 0.005 0.000 0.240 270 G HA3 -0.200 3.763 3.960 0.005 0.000 0.240 270 G C 0.091 174.911 174.900 -0.134 0.000 1.010 270 G CA -0.042 44.959 45.100 -0.165 0.000 0.618 270 G HN 0.574 nan 8.290 nan 0.000 0.516 271 I N 1.891 122.385 120.570 -0.127 0.000 2.692 271 I HA 0.289 4.462 4.170 0.005 0.000 0.284 271 I C 1.169 177.238 176.117 -0.080 0.000 1.159 271 I CA -0.374 60.874 61.300 -0.087 0.000 1.423 271 I CB 0.870 38.827 38.000 -0.072 0.000 1.380 271 I HN -0.040 nan 8.210 nan 0.000 0.580 272 V N 7.241 127.127 119.914 -0.047 0.000 2.465 272 V HA 0.248 4.371 4.120 0.005 0.000 0.279 272 V C 0.601 176.704 176.094 0.016 0.000 1.045 272 V CA -0.808 61.478 62.300 -0.023 0.000 0.938 272 V CB 1.268 33.081 31.823 -0.016 0.000 0.986 272 V HN 0.663 nan 8.190 nan 0.000 0.467 273 K N 2.371 122.804 120.400 0.054 0.000 2.090 273 K HA 0.739 5.062 4.320 0.005 0.000 0.249 273 K C 0.173 176.899 176.600 0.211 0.000 0.995 273 K CA -0.403 55.957 56.287 0.121 0.000 0.914 273 K CB 1.331 33.906 32.500 0.124 0.000 1.057 273 K HN 0.813 nan 8.250 nan 0.000 0.462 274 A N 2.122 125.113 122.820 0.284 0.000 2.313 274 A HA 0.370 4.693 4.320 0.005 0.000 0.261 274 A C -2.268 175.518 177.584 0.336 0.000 1.090 274 A CA -1.204 50.984 52.037 0.251 0.000 0.807 274 A CB -0.307 18.816 19.000 0.204 0.000 1.055 274 A HN 0.412 nan 8.150 nan 0.000 0.492 275 P HA 0.267 nan 4.420 nan 0.000 0.271 275 P C -2.475 174.611 177.300 -0.357 0.000 1.233 275 P CA -0.728 62.375 63.100 0.005 0.000 0.789 275 P CB -0.237 31.436 31.700 -0.045 0.000 0.951 276 P HA 0.135 nan 4.420 nan 0.000 0.271 276 P C -2.110 174.712 177.300 -0.796 0.000 1.218 276 P CA -1.276 60.914 63.100 -1.517 0.000 0.780 276 P CB -0.642 30.194 31.700 -1.440 0.000 0.901 277 P HA 0.228 nan 4.420 nan 0.000 0.220 277 P C -1.064 176.070 177.300 -0.276 0.000 1.806 277 P CA 0.193 63.088 63.100 -0.343 0.000 0.976 277 P CB -0.040 31.521 31.700 -0.231 0.000 1.952 278 L N 1.127 122.174 121.223 -0.293 0.000 2.464 278 L HA 0.374 4.717 4.340 0.005 0.000 0.266 278 L C 1.334 178.103 176.870 -0.167 0.000 0.965 278 L CA -0.448 54.263 54.840 -0.215 0.000 0.833 278 L CB 2.517 44.419 42.059 -0.261 0.000 1.296 278 L HN -0.256 nan 8.230 nan 0.000 0.405 279 K N 0.280 120.616 120.400 -0.107 0.000 2.076 279 K HA 0.133 4.457 4.320 0.005 0.000 0.204 279 K C 0.308 176.865 176.600 -0.072 0.000 1.051 279 K CA 0.825 57.065 56.287 -0.078 0.000 0.949 279 K CB 0.190 32.661 32.500 -0.048 0.000 0.726 279 K HN 0.700 nan 8.250 nan 0.000 0.443 280 T N 2.895 117.415 114.554 -0.057 0.000 2.918 280 T HA 0.176 4.529 4.350 0.005 0.000 0.302 280 T C -2.411 172.233 174.700 -0.094 0.000 1.045 280 T CA -1.330 60.758 62.100 -0.020 0.000 1.114 280 T CB 1.250 70.148 68.868 0.051 0.000 0.965 280 T HN -0.016 nan 8.240 nan 0.000 0.540 281 P HA 0.211 nan 4.420 nan 0.000 0.272 281 P C -0.569 176.491 177.300 -0.399 0.000 1.254 281 P CA -0.445 62.465 63.100 -0.315 0.000 0.795 281 P CB 0.455 31.900 31.700 -0.426 0.000 1.022 282 L N 0.647 121.541 121.223 -0.548 0.000 2.289 282 L HA 0.406 4.749 4.340 0.005 0.000 0.285 282 L C -0.251 176.330 176.870 -0.481 0.000 1.049 282 L CA -0.365 54.168 54.840 -0.512 0.000 0.804 282 L CB 0.195 41.712 42.059 -0.903 0.000 1.195 282 L HN 0.255 nan 8.230 nan 0.000 0.428 283 F N 0.856 120.786 119.950 -0.034 0.000 2.492 283 F HA 0.370 4.900 4.527 0.005 0.000 0.327 283 F C 0.608 176.499 175.800 0.151 0.000 1.079 283 F CA -0.270 57.772 58.000 0.070 0.000 0.967 283 F CB 2.103 41.160 39.000 0.095 0.000 1.169 283 F HN 0.282 nan 8.300 nan 0.000 0.472 284 S N 0.682 116.606 115.700 0.374 0.000 2.541 284 S HA 0.836 5.309 4.470 0.005 0.000 0.283 284 S C 0.088 174.878 174.600 0.315 0.000 1.196 284 S CA 0.218 58.614 58.200 0.326 0.000 1.062 284 S CB 0.893 64.252 63.200 0.266 0.000 1.009 284 S HN 0.955 nan 8.310 nan 0.000 0.502 285 G N 1.992 110.963 108.800 0.286 0.000 2.899 285 G HA2 0.599 4.563 3.960 0.005 0.000 0.137 285 G HA3 0.599 4.563 3.960 0.005 0.000 0.137 285 G C -0.753 174.292 174.900 0.243 0.000 1.198 285 G CA 0.190 45.452 45.100 0.270 0.000 1.126 285 G HN 1.395 nan 8.290 nan 0.000 0.589 286 S N -1.865 113.982 115.700 0.244 0.000 2.656 286 S HA 0.678 5.151 4.470 0.005 0.000 0.273 286 S C 1.148 175.824 174.600 0.128 0.000 1.168 286 S CA 0.837 59.138 58.200 0.169 0.000 0.817 286 S CB 1.170 64.490 63.200 0.200 0.000 1.146 286 S HN 1.904 nan 8.310 nan 0.000 0.475 287 A N -0.088 122.648 122.820 -0.140 0.000 1.930 287 A HA 0.205 4.528 4.320 0.005 0.000 0.217 287 A C 0.298 177.722 177.584 -0.267 0.000 1.175 287 A CA 1.003 52.910 52.037 -0.217 0.000 0.627 287 A CB -1.020 17.632 19.000 -0.581 0.000 0.815 287 A HN 0.732 nan 8.150 nan 0.000 0.443 288 Y N -0.341 119.986 120.300 0.044 0.000 2.304 288 Y HA 0.480 5.033 4.550 0.005 0.000 0.327 288 Y C -0.029 175.842 175.900 -0.050 0.000 1.209 288 Y CA -1.427 56.572 58.100 -0.168 0.000 1.299 288 Y CB 0.142 38.552 38.460 -0.084 0.000 1.249 288 Y HN 0.361 nan 8.280 nan 0.000 0.519 289 F N -1.878 118.088 119.950 0.027 0.000 2.773 289 F HA 0.767 5.297 4.527 0.005 0.000 0.314 289 F C -1.994 173.755 175.800 -0.085 0.000 1.160 289 F CA -1.912 56.049 58.000 -0.065 0.000 0.920 289 F CB 0.747 39.601 39.000 -0.244 0.000 1.323 289 F HN 0.067 nan 8.300 nan 0.000 0.457 290 V N 2.689 122.774 119.914 0.286 0.000 2.419 290 V HA 0.672 4.795 4.120 0.005 0.000 0.287 290 V C -0.687 175.541 176.094 0.224 0.000 1.017 290 V CA -0.460 61.981 62.300 0.235 0.000 0.844 290 V CB 1.115 33.037 31.823 0.166 0.000 1.011 290 V HN 1.006 nan 8.190 nan 0.000 0.429 291 V N 1.569 121.586 119.914 0.171 0.000 3.001 291 V HA 0.874 4.997 4.120 0.005 0.000 0.314 291 V C 0.296 176.274 176.094 -0.193 0.000 1.099 291 V CA -0.549 61.644 62.300 -0.179 0.000 0.989 291 V CB 1.917 33.335 31.823 -0.676 0.000 1.040 291 V HN 0.799 nan 8.190 nan 0.000 0.434 292 T N -0.299 113.971 114.554 -0.474 0.000 2.788 292 T HA 0.325 4.678 4.350 0.005 0.000 0.287 292 T C 0.926 175.523 174.700 -0.171 0.000 1.007 292 T CA 0.253 61.979 62.100 -0.623 0.000 1.005 292 T CB 1.007 69.479 68.868 -0.660 0.000 1.012 292 T HN 0.951 nan 8.240 nan 0.000 0.530 293 R N -0.004 120.347 120.500 -0.248 0.000 2.189 293 R HA -0.057 4.286 4.340 0.005 0.000 0.223 293 R C 1.685 177.936 176.300 -0.082 0.000 1.092 293 R CA 1.225 57.130 56.100 -0.325 0.000 0.989 293 R CB -0.179 29.520 30.300 -1.001 0.000 0.876 293 R HN 0.781 nan 8.270 nan 0.000 0.457 294 E N -0.933 119.211 120.200 -0.093 0.000 2.216 294 E HA -0.150 4.203 4.350 0.005 0.000 0.192 294 E C 1.193 177.815 176.600 0.036 0.000 0.988 294 E CA 0.898 57.289 56.400 -0.014 0.000 0.834 294 E CB -0.230 29.440 29.700 -0.051 0.000 0.772 294 E HN 0.400 nan 8.360 nan 0.000 0.479 295 Y N 0.707 120.938 120.300 -0.115 0.000 2.109 295 Y HA -0.235 4.318 4.550 0.005 0.000 0.285 295 Y C 2.065 177.939 175.900 -0.043 0.000 1.131 295 Y CA 1.308 59.346 58.100 -0.103 0.000 1.121 295 Y CB -0.402 37.961 38.460 -0.162 0.000 0.987 295 Y HN -0.152 nan 8.280 nan 0.000 0.495 296 V N 0.534 120.552 119.914 0.174 0.000 2.282 296 V HA -0.366 3.757 4.120 0.005 0.000 0.249 296 V C 2.588 178.531 176.094 -0.252 0.000 1.057 296 V CA 2.131 64.464 62.300 0.055 0.000 1.032 296 V CB -1.652 30.334 31.823 0.272 0.000 0.645 296 V HN 0.689 nan 8.190 nan 0.000 0.447 297 G N -1.891 106.687 108.800 -0.370 0.000 2.421 297 G HA2 -0.341 3.622 3.960 0.005 0.000 0.216 297 G HA3 -0.341 3.622 3.960 0.005 0.000 0.216 297 G C 1.530 176.252 174.900 -0.296 0.000 1.171 297 G CA 1.211 45.894 45.100 -0.694 0.000 0.775 297 G HN 0.549 nan 8.290 nan 0.000 0.543 298 Y N 1.129 121.274 120.300 -0.258 0.000 2.070 298 Y HA -0.169 4.384 4.550 0.005 0.000 0.280 298 Y C 2.950 178.705 175.900 -0.241 0.000 1.148 298 Y CA 1.914 59.884 58.100 -0.216 0.000 1.125 298 Y CB -0.443 37.896 38.460 -0.202 0.000 0.975 298 Y HN 0.025 nan 8.280 nan 0.000 0.492 299 V N 0.681 120.534 119.914 -0.101 0.000 2.568 299 V HA -0.323 3.800 4.120 0.005 0.000 0.253 299 V C 2.258 178.271 176.094 -0.134 0.000 1.072 299 V CA 1.916 64.127 62.300 -0.147 0.000 1.084 299 V CB -0.683 31.007 31.823 -0.221 0.000 0.676 299 V HN 0.464 nan 8.190 nan 0.000 0.469 300 L N -0.950 120.168 121.223 -0.175 0.000 2.395 300 L HA -0.027 4.316 4.340 0.005 0.000 0.218 300 L C 2.182 178.961 176.870 -0.152 0.000 1.130 300 L CA 1.015 55.768 54.840 -0.145 0.000 0.826 300 L CB -0.181 41.751 42.059 -0.213 0.000 0.941 300 L HN 0.433 nan 8.230 nan 0.000 0.451 301 E N -1.197 118.872 120.200 -0.218 0.000 2.279 301 E HA 0.021 4.374 4.350 0.005 0.000 0.199 301 E C 0.658 177.097 176.600 -0.268 0.000 0.893 301 E CA -0.392 55.879 56.400 -0.215 0.000 0.978 301 E CB 0.195 29.765 29.700 -0.216 0.000 0.964 301 E HN 0.223 nan 8.360 nan 0.000 0.486 302 N N 1.950 120.372 118.700 -0.464 0.000 2.131 302 N HA -0.149 4.594 4.740 0.005 0.000 0.276 302 N C 0.236 175.593 175.510 -0.256 0.000 1.295 302 N CA 0.373 53.120 53.050 -0.504 0.000 0.818 302 N CB 0.790 38.731 38.487 -0.910 0.000 1.049 302 N HN 0.121 nan 8.380 nan 0.000 0.484 303 E N 3.637 123.725 120.200 -0.187 0.000 2.051 303 E HA -0.171 4.182 4.350 0.005 0.000 0.192 303 E C 1.273 177.821 176.600 -0.088 0.000 0.991 303 E CA 1.604 57.937 56.400 -0.111 0.000 0.799 303 E CB -0.146 29.502 29.700 -0.087 0.000 0.748 303 E HN 0.646 nan 8.360 nan 0.000 0.449 304 N N 0.232 118.880 118.700 -0.086 0.000 2.104 304 N HA -0.132 4.611 4.740 0.005 0.000 0.190 304 N C 1.493 176.976 175.510 -0.046 0.000 1.024 304 N CA 0.878 53.894 53.050 -0.056 0.000 0.853 304 N CB -0.131 38.334 38.487 -0.036 0.000 1.008 304 N HN 0.101 nan 8.380 nan 0.000 0.424 305 I N 1.051 121.587 120.570 -0.056 0.000 2.208 305 I HA -0.215 3.958 4.170 0.005 0.000 0.245 305 I C 1.959 178.066 176.117 -0.017 0.000 1.097 305 I CA 1.215 62.496 61.300 -0.030 0.000 1.363 305 I CB -1.046 36.923 38.000 -0.051 0.000 1.051 305 I HN 0.249 nan 8.210 nan 0.000 0.413 306 Q N 0.954 120.734 119.800 -0.033 0.000 2.061 306 Q HA -0.182 4.161 4.340 0.005 0.000 0.204 306 Q C 2.145 178.142 176.000 -0.005 0.000 0.984 306 Q CA 1.259 57.055 55.803 -0.012 0.000 0.846 306 Q CB -0.553 28.169 28.738 -0.026 0.000 0.902 306 Q HN 0.434 nan 8.270 nan 0.000 0.421 307 K N 0.832 121.225 120.400 -0.012 0.000 2.032 307 K HA -0.138 4.185 4.320 0.005 0.000 0.209 307 K C 2.193 178.820 176.600 0.045 0.000 1.048 307 K CA 0.704 56.993 56.287 0.003 0.000 0.927 307 K CB -0.764 31.724 32.500 -0.021 0.000 0.712 307 K HN 0.182 nan 8.250 nan 0.000 0.441 308 L N 1.300 122.540 121.223 0.029 0.000 2.042 308 L HA -0.148 4.195 4.340 0.005 0.000 0.210 308 L C 2.205 179.179 176.870 0.174 0.000 1.076 308 L CA 1.621 56.513 54.840 0.086 0.000 0.749 308 L CB -0.428 41.652 42.059 0.035 0.000 0.893 308 L HN 0.127 nan 8.230 nan 0.000 0.432 309 M N -0.206 119.438 119.600 0.073 0.000 2.066 309 M HA -0.213 4.270 4.480 0.005 0.000 0.259 309 M C 2.159 178.272 176.300 -0.313 0.000 1.074 309 M CA 2.340 57.642 55.300 0.003 0.000 1.114 309 M CB -1.040 31.625 32.600 0.107 0.000 1.306 309 M HN 0.467 nan 8.290 nan 0.000 0.411 310 E N -0.333 119.737 120.200 -0.215 0.000 2.085 310 E HA -0.268 4.085 4.350 0.005 0.000 0.194 310 E C 1.931 178.387 176.600 -0.241 0.000 0.994 310 E CA 1.712 57.931 56.400 -0.301 0.000 0.801 310 E CB -0.949 28.668 29.700 -0.138 0.000 0.743 310 E HN 0.668 nan 8.360 nan 0.000 0.453 311 W N 2.219 123.399 121.300 -0.201 0.000 2.350 311 W HA -0.108 4.555 4.660 0.005 0.000 0.289 311 W C 2.270 178.732 176.519 -0.096 0.000 1.215 311 W CA 2.222 59.496 57.345 -0.118 0.000 1.236 311 W CB -0.120 29.300 29.460 -0.066 0.000 1.130 311 W HN 0.157 nan 8.180 nan 0.000 0.541 312 A N -0.305 122.400 122.820 -0.192 0.000 2.123 312 A HA -0.100 4.223 4.320 0.005 0.000 0.214 312 A C 1.807 179.165 177.584 -0.376 0.000 1.152 312 A CA 1.024 52.919 52.037 -0.237 0.000 0.728 312 A CB -0.607 18.528 19.000 0.225 0.000 0.814 312 A HN 0.486 nan 8.150 nan 0.000 0.464 313 Q N 0.492 119.834 119.800 -0.764 0.000 2.268 313 Q HA -0.206 4.137 4.340 0.005 0.000 0.210 313 Q C 0.346 176.173 176.000 -0.289 0.000 0.988 313 Q CA 1.465 56.759 55.803 -0.849 0.000 0.883 313 Q CB -0.161 28.000 28.738 -0.962 0.000 0.911 313 Q HN 0.906 nan 8.270 nan 0.000 0.430 314 D N -0.491 119.760 120.400 -0.248 0.000 2.559 314 D HA 0.008 4.651 4.640 0.005 0.000 0.234 314 D C 0.091 176.398 176.300 0.012 0.000 1.226 314 D CA 0.025 53.972 54.000 -0.089 0.000 0.830 314 D CB 0.069 40.804 40.800 -0.109 0.000 1.028 314 D HN 0.028 nan 8.370 nan 0.000 0.492 315 T N -2.848 111.698 114.554 -0.014 0.000 2.948 315 T HA 0.389 4.742 4.350 0.005 0.000 0.285 315 T C -0.622 174.038 174.700 -0.067 0.000 1.019 315 T CA -0.908 61.216 62.100 0.041 0.000 1.013 315 T CB 1.722 70.698 68.868 0.180 0.000 1.117 315 T HN 0.063 nan 8.240 nan 0.000 0.533 316 Y N 0.661 120.677 120.300 -0.473 0.000 2.367 316 Y HA 0.427 4.980 4.550 0.005 0.000 0.342 316 Y C 0.671 176.451 175.900 -0.200 0.000 0.979 316 Y CA 0.004 57.785 58.100 -0.531 0.000 1.161 316 Y CB 0.276 38.141 38.460 -0.992 0.000 1.155 316 Y HN 1.013 nan 8.280 nan 0.000 0.503 317 S N 5.855 121.244 115.700 -0.518 0.000 3.858 317 S HA -0.119 4.354 4.470 0.005 0.000 0.356 317 S C -1.566 172.842 174.600 -0.319 0.000 1.013 317 S CA 0.471 58.425 58.200 -0.410 0.000 1.083 317 S CB -0.633 62.387 63.200 -0.299 0.000 0.883 317 S HN 0.831 nan 8.310 nan 0.000 0.475 318 P HA -0.155 nan 4.420 nan 0.000 0.219 318 P C 1.335 178.068 177.300 -0.945 0.000 1.146 318 P CA 1.616 64.159 63.100 -0.927 0.000 0.808 318 P CB -0.168 31.370 31.700 -0.270 0.000 0.779 319 D N 0.460 120.545 120.400 -0.524 0.000 2.263 319 D HA -0.187 4.456 4.640 0.005 0.000 0.208 319 D C 1.274 177.463 176.300 -0.186 0.000 0.971 319 D CA 0.897 54.693 54.000 -0.340 0.000 0.867 319 D CB -0.778 39.927 40.800 -0.157 0.000 0.929 319 D HN 0.276 nan 8.370 nan 0.000 0.492 320 E N -1.198 118.874 120.200 -0.214 0.000 2.444 320 E HA 0.112 4.465 4.350 0.005 0.000 0.191 320 E C 0.182 176.864 176.600 0.136 0.000 1.041 320 E CA -0.211 56.193 56.400 0.008 0.000 0.883 320 E CB 0.100 29.838 29.700 0.062 0.000 1.024 320 E HN 0.484 nan 8.360 nan 0.000 0.470 321 F N -3.550 116.444 119.950 0.074 0.000 2.828 321 F HA 0.183 4.713 4.527 0.005 0.000 0.368 321 F C 1.025 176.839 175.800 0.023 0.000 0.877 321 F CA -0.444 57.606 58.000 0.084 0.000 1.071 321 F CB -0.322 38.724 39.000 0.077 0.000 1.006 321 F HN -0.091 nan 8.300 nan 0.000 0.598 322 L N 0.827 121.820 121.223 -0.384 0.000 1.970 322 L HA -0.031 4.312 4.340 0.005 0.000 0.212 322 L C 1.988 178.744 176.870 -0.190 0.000 1.071 322 L CA 2.397 57.038 54.840 -0.332 0.000 0.751 322 L CB -1.005 40.563 42.059 -0.818 0.000 0.889 322 L HN 0.335 nan 8.230 nan 0.000 0.432 323 W N -0.835 120.494 121.300 0.048 0.000 2.379 323 W HA -0.070 4.593 4.660 0.005 0.000 0.307 323 W C 2.530 179.091 176.519 0.070 0.000 1.200 323 W CA 0.740 58.107 57.345 0.037 0.000 1.297 323 W CB -0.782 28.657 29.460 -0.035 0.000 1.140 323 W HN 0.234 nan 8.180 nan 0.000 0.507 324 A N -0.007 123.002 122.820 0.315 0.000 2.024 324 A HA -0.174 4.149 4.320 0.005 0.000 0.220 324 A C 1.843 179.564 177.584 0.229 0.000 1.164 324 A CA 2.244 54.428 52.037 0.244 0.000 0.643 324 A CB -1.058 18.123 19.000 0.301 0.000 0.806 324 A HN 0.266 nan 8.150 nan 0.000 0.451 325 T N -0.286 114.437 114.554 0.281 0.000 2.937 325 T HA 0.095 4.448 4.350 0.005 0.000 0.260 325 T C 1.695 176.505 174.700 0.182 0.000 1.051 325 T CA 1.037 63.317 62.100 0.301 0.000 1.141 325 T CB -0.253 68.763 68.868 0.246 0.000 0.879 325 T HN 0.434 nan 8.240 nan 0.000 0.459 326 I N 1.324 121.990 120.570 0.159 0.000 2.546 326 I HA -0.095 4.078 4.170 0.005 0.000 0.255 326 I C 2.478 178.664 176.117 0.115 0.000 1.163 326 I CA 0.874 62.248 61.300 0.124 0.000 1.457 326 I CB -0.228 37.856 38.000 0.141 0.000 1.092 326 I HN 0.175 nan 8.210 nan 0.000 0.434 327 Q N 1.280 121.138 119.800 0.097 0.000 2.515 327 Q HA -0.091 4.252 4.340 0.005 0.000 0.212 327 Q C 1.320 177.189 176.000 -0.218 0.000 0.970 327 Q CA 1.140 56.890 55.803 -0.089 0.000 0.941 327 Q CB 0.088 28.695 28.738 -0.218 0.000 0.998 327 Q HN 0.250 nan 8.270 nan 0.000 0.518 328 R N -0.405 120.018 120.500 -0.128 0.000 2.565 328 R HA 0.257 4.600 4.340 0.005 0.000 0.347 328 R C -0.421 175.865 176.300 -0.024 0.000 1.010 328 R CA -0.236 55.779 56.100 -0.141 0.000 1.126 328 R CB 0.592 30.705 30.300 -0.312 0.000 1.331 328 R HN 0.135 nan 8.270 nan 0.000 0.552 329 I N 5.199 125.756 120.570 -0.022 0.000 2.337 329 I HA 0.200 4.373 4.170 0.005 0.000 0.291 329 I C -1.923 174.157 176.117 -0.061 0.000 1.046 329 I CA -2.974 58.318 61.300 -0.014 0.000 1.324 329 I CB 0.726 38.727 38.000 0.002 0.000 1.409 329 I HN -0.268 nan 8.210 nan 0.000 0.494 330 P HA -0.048 nan 4.420 nan 0.000 0.267 330 P C 0.114 177.361 177.300 -0.088 0.000 1.195 330 P CA 0.328 63.390 63.100 -0.063 0.000 0.773 330 P CB 0.454 32.134 31.700 -0.034 0.000 0.837 331 E N -2.635 117.496 120.200 -0.115 0.000 3.496 331 E HA -0.150 4.203 4.350 0.005 0.000 0.300 331 E C -0.475 175.870 176.600 -0.426 0.000 0.877 331 E CA 0.278 56.588 56.400 -0.151 0.000 1.050 331 E CB -1.636 28.046 29.700 -0.031 0.000 1.532 331 E HN 0.172 nan 8.360 nan 0.000 0.447 332 V N 1.348 120.979 119.914 -0.471 0.000 2.383 332 V HA 0.233 4.357 4.120 0.005 0.000 0.275 332 V C -2.037 173.790 176.094 -0.444 0.000 1.036 332 V CA -1.709 60.129 62.300 -0.772 0.000 0.889 332 V CB 1.257 32.819 31.823 -0.434 0.000 0.985 332 V HN -0.069 nan 8.190 nan 0.000 0.459 333 P HA 0.046 nan 4.420 nan 0.000 0.253 333 P C 0.895 178.140 177.300 -0.092 0.000 1.159 333 P CA 1.562 64.550 63.100 -0.187 0.000 0.779 333 P CB 0.046 31.671 31.700 -0.126 0.000 0.745 334 G N 2.192 110.941 108.800 -0.084 0.000 2.147 334 G HA2 -0.232 3.731 3.960 0.005 0.000 0.244 334 G HA3 -0.232 3.731 3.960 0.005 0.000 0.244 334 G C 0.389 175.204 174.900 -0.142 0.000 1.005 334 G CA 0.204 45.265 45.100 -0.066 0.000 0.713 334 G HN 0.657 nan 8.290 nan 0.000 0.515 335 S N -0.735 114.870 115.700 -0.158 0.000 2.661 335 S HA 0.827 5.300 4.470 0.005 0.000 0.265 335 S C 0.088 174.609 174.600 -0.131 0.000 1.225 335 S CA -0.631 57.407 58.200 -0.270 0.000 0.986 335 S CB 1.336 64.424 63.200 -0.187 0.000 1.008 335 S HN 0.407 nan 8.310 nan 0.000 0.565 336 F N 0.032 119.879 119.950 -0.172 0.000 2.556 336 F HA 0.516 5.046 4.527 0.005 0.000 0.327 336 F C -2.428 173.133 175.800 -0.399 0.000 1.059 336 F CA -3.001 54.817 58.000 -0.304 0.000 0.953 336 F CB 1.509 40.377 39.000 -0.221 0.000 1.227 336 F HN 0.266 nan 8.300 nan 0.000 0.478 337 P HA -0.038 nan 4.420 nan 0.000 0.270 337 P C 0.407 177.619 177.300 -0.147 0.000 1.223 337 P CA 0.208 63.102 63.100 -0.343 0.000 0.785 337 P CB 0.893 32.274 31.700 -0.531 0.000 0.923 338 S N 1.188 116.886 115.700 -0.003 0.000 2.469 338 S HA -0.083 4.390 4.470 0.005 0.000 0.238 338 S C 1.029 175.781 174.600 0.253 0.000 0.998 338 S CA 0.563 58.858 58.200 0.158 0.000 0.957 338 S CB -0.579 62.736 63.200 0.192 0.000 0.764 338 S HN 0.516 nan 8.310 nan 0.000 0.514 339 S N 1.054 116.877 115.700 0.205 0.000 2.552 339 S HA 0.128 4.601 4.470 0.005 0.000 0.289 339 S C 0.914 175.705 174.600 0.317 0.000 1.304 339 S CA -0.194 58.167 58.200 0.269 0.000 1.063 339 S CB -0.066 63.320 63.200 0.309 0.000 0.848 339 S HN 0.658 nan 8.310 nan 0.000 0.499 340 N N 2.922 121.776 118.700 0.258 0.000 2.573 340 N HA -0.041 4.702 4.740 0.005 0.000 0.187 340 N C 1.327 176.931 175.510 0.156 0.000 1.107 340 N CA 0.346 53.538 53.050 0.236 0.000 0.918 340 N CB 0.021 38.624 38.487 0.195 0.000 0.966 340 N HN 0.592 nan 8.380 nan 0.000 0.448 341 K N -0.098 120.372 120.400 0.118 0.000 2.362 341 K HA -0.115 4.208 4.320 0.005 0.000 0.200 341 K C 0.303 176.779 176.600 -0.207 0.000 1.046 341 K CA 0.906 57.149 56.287 -0.073 0.000 0.952 341 K CB 0.100 32.491 32.500 -0.181 0.000 0.753 341 K HN 0.348 nan 8.250 nan 0.000 0.466 342 Y N 0.729 121.016 120.300 -0.021 0.000 2.524 342 Y HA 0.121 4.674 4.550 0.005 0.000 0.266 342 Y C -0.052 175.826 175.900 -0.037 0.000 1.180 342 Y CA -0.849 57.187 58.100 -0.107 0.000 1.244 342 Y CB 0.167 38.553 38.460 -0.124 0.000 1.125 342 Y HN -0.117 nan 8.280 nan 0.000 0.524 343 D N 1.135 121.628 120.400 0.155 0.000 2.423 343 D HA 0.161 4.804 4.640 0.005 0.000 0.238 343 D C -0.345 176.043 176.300 0.146 0.000 1.142 343 D CA 0.697 54.796 54.000 0.165 0.000 0.884 343 D CB 0.910 41.819 40.800 0.182 0.000 1.199 343 D HN 0.117 nan 8.370 nan 0.000 0.438 344 L N 1.739 123.078 121.223 0.194 0.000 2.376 344 L HA 0.248 4.591 4.340 0.005 0.000 0.275 344 L C 0.596 177.595 176.870 0.214 0.000 0.987 344 L CA -0.688 54.272 54.840 0.200 0.000 0.828 344 L CB 1.712 43.928 42.059 0.261 0.000 1.249 344 L HN 0.404 nan 8.230 nan 0.000 0.409 345 S N -0.248 115.572 115.700 0.200 0.000 2.652 345 S HA 0.131 4.604 4.470 0.005 0.000 0.267 345 S C 0.716 175.482 174.600 0.277 0.000 1.201 345 S CA -0.213 58.115 58.200 0.212 0.000 0.996 345 S CB 0.956 64.257 63.200 0.169 0.000 1.054 345 S HN 0.717 nan 8.310 nan 0.000 0.561 346 D N 0.261 120.848 120.400 0.312 0.000 2.183 346 D HA -0.120 4.523 4.640 0.005 0.000 0.203 346 D C 1.661 178.273 176.300 0.520 0.000 0.969 346 D CA 1.011 55.252 54.000 0.403 0.000 0.842 346 D CB -0.410 40.646 40.800 0.428 0.000 0.957 346 D HN 0.347 nan 8.370 nan 0.000 0.484 347 M N 0.392 120.270 119.600 0.464 0.000 2.349 347 M HA 0.038 4.521 4.480 0.005 0.000 0.266 347 M C 1.302 177.831 176.300 0.381 0.000 1.076 347 M CA 0.650 56.268 55.300 0.531 0.000 1.126 347 M CB -0.803 32.034 32.600 0.394 0.000 1.392 347 M HN 0.074 nan 8.290 nan 0.000 0.440 348 N N 0.728 119.612 118.700 0.305 0.000 2.300 348 N HA 0.065 4.808 4.740 0.005 0.000 0.179 348 N C 0.727 176.412 175.510 0.291 0.000 1.016 348 N CA 0.463 53.672 53.050 0.265 0.000 0.876 348 N CB 0.131 38.726 38.487 0.179 0.000 0.979 348 N HN 0.250 nan 8.380 nan 0.000 0.432 349 A N 1.042 124.032 122.820 0.283 0.000 2.313 349 A HA 0.389 4.712 4.320 0.005 0.000 0.261 349 A C 1.250 178.863 177.584 0.048 0.000 1.090 349 A CA -0.384 51.769 52.037 0.193 0.000 0.807 349 A CB 0.143 19.298 19.000 0.259 0.000 1.055 349 A HN 0.287 nan 8.150 nan 0.000 0.492 350 I N -2.475 118.043 120.570 -0.086 0.000 3.976 350 I HA 0.375 4.548 4.170 0.005 0.000 0.337 350 I C 1.353 177.544 176.117 0.124 0.000 1.359 350 I CA 0.589 61.742 61.300 -0.245 0.000 1.098 350 I CB -0.029 37.770 38.000 -0.334 0.000 1.027 350 I HN 0.444 nan 8.210 nan 0.000 0.394 351 A N 2.031 125.005 122.820 0.257 0.000 1.832 351 A HA 0.052 4.375 4.320 0.005 0.000 0.214 351 A C 1.327 179.147 177.584 0.394 0.000 1.200 351 A CA 1.237 53.454 52.037 0.301 0.000 0.610 351 A CB -0.150 19.022 19.000 0.286 0.000 0.842 351 A HN 0.523 nan 8.150 nan 0.000 0.444 352 R N -2.416 118.372 120.500 0.480 0.000 2.548 352 R HA 0.478 4.821 4.340 0.005 0.000 0.280 352 R C -1.689 174.724 176.300 0.188 0.000 1.061 352 R CA -0.605 55.709 56.100 0.357 0.000 0.915 352 R CB 0.885 31.340 30.300 0.259 0.000 1.210 352 R HN 0.289 nan 8.270 nan 0.000 0.442 353 F N 5.199 125.023 119.950 -0.210 0.000 2.404 353 F HA 0.695 5.225 4.527 0.005 0.000 0.345 353 F C -1.111 174.641 175.800 -0.081 0.000 1.110 353 F CA -0.298 57.383 58.000 -0.532 0.000 1.130 353 F CB 0.985 39.669 39.000 -0.527 0.000 1.129 353 F HN 0.207 nan 8.300 nan 0.000 0.500 354 V N 6.023 125.417 119.914 -0.866 0.000 2.777 354 V HA 0.310 4.434 4.120 0.005 0.000 0.306 354 V C -0.994 174.495 176.094 -1.008 0.000 1.112 354 V CA -1.250 60.612 62.300 -0.730 0.000 0.917 354 V CB 2.311 33.891 31.823 -0.404 0.000 1.018 354 V HN 0.641 nan 8.190 nan 0.000 0.426 355 K N 3.313 123.096 120.400 -1.028 0.000 2.213 355 K HA 0.481 4.804 4.320 0.005 0.000 0.270 355 K C -1.497 174.746 176.600 -0.594 0.000 1.002 355 K CA -0.371 55.287 56.287 -1.049 0.000 0.868 355 K CB 1.763 33.771 32.500 -0.821 0.000 1.093 355 K HN 0.553 nan 8.250 nan 0.000 0.454 356 W N 2.150 123.429 121.300 -0.035 0.000 2.433 356 W HA 0.210 4.873 4.660 0.005 0.000 0.315 356 W C 1.553 177.928 176.519 -0.240 0.000 1.087 356 W CA -0.329 56.881 57.345 -0.224 0.000 1.205 356 W CB 1.139 30.324 29.460 -0.458 0.000 1.288 356 W HN 0.691 nan 8.180 nan 0.000 0.504 357 Q N 1.603 121.329 119.800 -0.123 0.000 2.062 357 Q HA -0.317 4.026 4.340 0.005 0.000 0.209 357 Q C 1.794 177.718 176.000 -0.126 0.000 0.996 357 Q CA 2.670 58.360 55.803 -0.187 0.000 0.859 357 Q CB -0.327 28.117 28.738 -0.490 0.000 0.920 357 Q HN 0.765 nan 8.270 nan 0.000 0.415 358 Y N -2.858 117.429 120.300 -0.021 0.000 2.574 358 Y HA -0.041 4.512 4.550 0.005 0.000 0.294 358 Y C 1.106 176.963 175.900 -0.071 0.000 1.142 358 Y CA 0.223 58.251 58.100 -0.120 0.000 1.314 358 Y CB -0.433 37.873 38.460 -0.257 0.000 0.991 358 Y HN 0.064 nan 8.280 nan 0.000 0.555 359 F N 0.622 120.698 119.950 0.210 0.000 2.678 359 F HA 0.214 4.744 4.527 0.005 0.000 0.291 359 F C 0.986 176.820 175.800 0.056 0.000 1.123 359 F CA -1.150 56.942 58.000 0.154 0.000 1.395 359 F CB -0.466 38.607 39.000 0.123 0.000 1.121 359 F HN -0.011 nan 8.300 nan 0.000 0.592 360 E N 0.255 120.665 120.200 0.350 0.000 2.442 360 E HA 0.383 4.736 4.350 0.005 0.000 0.262 360 E C 0.654 177.340 176.600 0.143 0.000 1.004 360 E CA 0.747 57.314 56.400 0.279 0.000 0.928 360 E CB 0.364 30.220 29.700 0.261 0.000 0.937 360 E HN 0.341 nan 8.360 nan 0.000 0.446 361 G N 2.179 111.032 108.800 0.087 0.000 2.399 361 G HA2 -0.073 3.890 3.960 0.005 0.000 0.256 361 G HA3 -0.073 3.890 3.960 0.005 0.000 0.256 361 G C -1.502 173.408 174.900 0.015 0.000 1.236 361 G CA -0.824 44.306 45.100 0.050 0.000 0.914 361 G HN 0.525 nan 8.290 nan 0.000 0.482 362 D N 0.969 121.380 120.400 0.018 0.000 2.374 362 D HA 0.278 4.921 4.640 0.005 0.000 0.240 362 D C 1.802 178.110 176.300 0.013 0.000 1.229 362 D CA -0.126 53.882 54.000 0.012 0.000 0.895 362 D CB 1.386 42.199 40.800 0.022 0.000 1.046 362 D HN 0.062 nan 8.370 nan 0.000 0.498 363 V N 3.417 123.334 119.914 0.005 0.000 2.380 363 V HA -0.233 3.890 4.120 0.005 0.000 0.251 363 V C 1.745 177.878 176.094 0.064 0.000 1.063 363 V CA 1.576 63.900 62.300 0.040 0.000 1.055 363 V CB -0.227 31.652 31.823 0.094 0.000 0.657 363 V HN 0.516 nan 8.190 nan 0.000 0.455 364 S N 0.511 116.246 115.700 0.059 0.000 2.930 364 S HA 0.132 4.605 4.470 0.005 0.000 0.257 364 S C 0.864 175.488 174.600 0.040 0.000 1.208 364 S CA 0.211 58.444 58.200 0.055 0.000 1.233 364 S CB -0.798 62.434 63.200 0.053 0.000 0.900 364 S HN 0.746 nan 8.310 nan 0.000 0.472 365 N N -0.613 118.108 118.700 0.036 0.000 2.174 365 N HA 0.073 4.816 4.740 0.005 0.000 0.225 365 N C 0.626 176.151 175.510 0.026 0.000 1.409 365 N CA 0.574 53.642 53.050 0.029 0.000 0.934 365 N CB 0.064 38.568 38.487 0.028 0.000 1.228 365 N HN 0.472 nan 8.380 nan 0.000 0.552 366 G N 0.592 109.405 108.800 0.023 0.000 2.541 366 G HA2 -0.111 3.852 3.960 0.005 0.000 0.201 366 G HA3 -0.111 3.852 3.960 0.005 0.000 0.201 366 G C 0.189 175.083 174.900 -0.010 0.000 1.026 366 G CA -0.006 45.102 45.100 0.013 0.000 0.687 366 G HN 0.512 nan 8.290 nan 0.000 0.492 367 A N 1.871 124.683 122.820 -0.013 0.000 2.462 367 A HA 0.605 4.928 4.320 0.005 0.000 0.243 367 A C -0.148 177.354 177.584 -0.137 0.000 1.076 367 A CA 0.088 52.082 52.037 -0.072 0.000 0.773 367 A CB 0.469 19.444 19.000 -0.041 0.000 1.010 367 A HN 0.236 nan 8.150 nan 0.000 0.493 368 P HA 0.053 nan 4.420 nan 0.000 0.236 368 P C -0.608 176.649 177.300 -0.072 0.000 1.177 368 P CA 1.179 64.115 63.100 -0.274 0.000 0.773 368 P CB -0.183 31.219 31.700 -0.497 0.000 0.878 369 Y N -4.294 116.013 120.300 0.013 0.000 2.677 369 Y HA 0.663 5.216 4.550 0.005 0.000 0.334 369 Y C -3.154 172.498 175.900 -0.415 0.000 1.196 369 Y CA -3.425 54.430 58.100 -0.409 0.000 1.059 369 Y CB -0.261 38.069 38.460 -0.216 0.000 1.315 369 Y HN -0.377 nan 8.280 nan 0.000 0.455 370 P HA 0.262 nan 4.420 nan 0.000 0.274 370 P C -2.639 174.620 177.300 -0.068 0.000 1.231 370 P CA -1.213 61.711 63.100 -0.294 0.000 0.790 370 P CB 0.320 31.732 31.700 -0.480 0.000 0.951 371 P HA -0.080 nan 4.420 nan 0.000 0.267 371 P C -0.009 177.315 177.300 0.040 0.000 1.201 371 P CA -0.018 63.116 63.100 0.056 0.000 0.775 371 P CB 0.199 31.928 31.700 0.048 0.000 0.854 372 C N 2.686 122.023 119.300 0.062 0.000 2.662 372 C HA 0.095 4.558 4.460 0.005 0.000 0.420 372 C C 1.953 176.933 174.990 -0.018 0.000 1.314 372 C CA 0.630 59.626 59.018 -0.036 0.000 1.963 372 C CB -0.998 26.574 27.740 -0.280 0.000 2.686 372 C HN 0.593 nan 8.230 nan 0.000 0.609 373 S N 3.234 118.931 115.700 -0.004 0.000 2.427 373 S HA 0.164 4.637 4.470 0.005 0.000 0.224 373 S C 1.472 176.065 174.600 -0.011 0.000 1.047 373 S CA 0.735 58.942 58.200 0.012 0.000 0.953 373 S CB -0.239 62.987 63.200 0.044 0.000 0.824 373 S HN 1.032 nan 8.310 nan 0.000 0.502 374 G N 1.987 110.768 108.800 -0.032 0.000 2.961 374 G HA2 0.352 4.315 3.960 0.005 0.000 0.150 374 G HA3 0.352 4.315 3.960 0.005 0.000 0.150 374 G C 0.209 175.039 174.900 -0.116 0.000 1.864 374 G CA 0.747 45.814 45.100 -0.055 0.000 0.992 374 G HN 0.579 nan 8.290 nan 0.000 0.458 375 V N -4.214 115.588 119.914 -0.186 0.000 3.158 375 V HA 0.771 4.894 4.120 0.005 0.000 0.311 375 V C -1.138 174.757 176.094 -0.331 0.000 1.181 375 V CA -1.272 60.924 62.300 -0.174 0.000 1.054 375 V CB 1.606 33.384 31.823 -0.074 0.000 1.085 375 V HN 0.615 nan 8.190 nan 0.000 0.446 376 H N -0.412 118.598 119.070 -0.099 0.000 2.472 376 H HA 0.851 5.410 4.556 0.005 0.000 0.338 376 H C -0.875 174.392 175.328 -0.102 0.000 1.133 376 H CA -0.456 55.518 56.048 -0.124 0.000 1.216 376 H CB 2.016 31.724 29.762 -0.091 0.000 1.497 376 H HN 0.638 nan 8.280 nan 0.000 0.500 377 V N 4.193 124.105 119.914 -0.004 0.000 2.498 377 V HA 0.254 4.377 4.120 0.005 0.000 0.283 377 V C -0.084 176.002 176.094 -0.013 0.000 1.015 377 V CA -0.860 61.426 62.300 -0.024 0.000 0.867 377 V CB 0.924 32.707 31.823 -0.068 0.000 1.025 377 V HN 0.913 nan 8.190 nan 0.000 0.441 378 R N 3.011 123.531 120.500 0.033 0.000 3.418 378 R HA -0.198 4.145 4.340 0.005 0.000 0.274 378 R C 0.970 177.357 176.300 0.145 0.000 1.108 378 R CA 0.561 56.714 56.100 0.088 0.000 0.741 378 R CB -1.989 28.364 30.300 0.088 0.000 1.223 378 R HN 0.929 nan 8.270 nan 0.000 0.434 379 S N -3.276 112.487 115.700 0.104 0.000 2.769 379 S HA -0.167 4.307 4.470 0.005 0.000 0.264 379 S C 0.497 175.098 174.600 0.000 0.000 1.288 379 S CA 1.341 59.602 58.200 0.101 0.000 1.378 379 S CB -0.569 62.790 63.200 0.265 0.000 1.702 379 S HN 0.314 nan 8.310 nan 0.000 0.656 380 V N 2.154 121.957 119.914 -0.185 0.000 2.498 380 V HA 0.335 4.458 4.120 0.005 0.000 0.279 380 V C 1.075 176.905 176.094 -0.439 0.000 1.048 380 V CA -0.467 61.511 62.300 -0.536 0.000 0.967 380 V CB 1.232 32.688 31.823 -0.611 0.000 0.988 380 V HN 0.666 nan 8.190 nan 0.000 0.473 381 C N 6.962 125.885 119.300 -0.629 0.000 2.566 381 C HA 0.447 4.910 4.460 0.005 0.000 0.393 381 C C 0.368 174.793 174.990 -0.941 0.000 1.309 381 C CA -0.438 58.105 59.018 -0.793 0.000 1.801 381 C CB -0.547 26.773 27.740 -0.701 0.000 2.493 381 C HN 0.683 nan 8.230 nan 0.000 0.575 382 V N 8.763 128.261 119.914 -0.692 0.000 2.304 382 V HA 0.247 4.370 4.120 0.005 0.000 0.262 382 V C 0.074 175.902 176.094 -0.443 0.000 1.061 382 V CA -0.371 61.582 62.300 -0.578 0.000 0.872 382 V CB -0.727 30.917 31.823 -0.299 0.000 1.077 382 V HN 0.757 nan 8.190 nan 0.000 0.480 383 F N 3.552 123.310 119.950 -0.320 0.000 2.568 383 F HA 0.258 4.788 4.527 0.005 0.000 0.394 383 F C 1.387 177.172 175.800 -0.025 0.000 1.032 383 F CA 1.151 59.034 58.000 -0.195 0.000 1.242 383 F CB -0.200 38.620 39.000 -0.299 0.000 0.966 383 F HN 0.543 nan 8.300 nan 0.000 0.560 384 G N 1.326 110.241 108.800 0.191 0.000 3.410 384 G HA2 0.535 4.498 3.960 0.005 0.000 0.189 384 G HA3 0.535 4.498 3.960 0.005 0.000 0.189 384 G C 0.844 175.823 174.900 0.133 0.000 1.404 384 G CA 0.066 45.244 45.100 0.129 0.000 0.898 384 G HN 0.795 nan 8.290 nan 0.000 0.650 385 A N -0.247 122.613 122.820 0.066 0.000 1.935 385 A HA 0.337 4.660 4.320 0.005 0.000 0.211 385 A C 2.564 180.179 177.584 0.052 0.000 1.388 385 A CA 2.188 54.244 52.037 0.031 0.000 0.600 385 A CB -1.404 17.580 19.000 -0.027 0.000 1.011 385 A HN 1.141 nan 8.150 nan 0.000 0.481 386 G N -0.453 108.372 108.800 0.042 0.000 2.450 386 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 386 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 386 G C 1.004 175.958 174.900 0.090 0.000 1.130 386 G CA 1.372 46.506 45.100 0.057 0.000 0.760 386 G HN 0.482 nan 8.290 nan 0.000 0.557 387 D N 0.128 120.589 120.400 0.101 0.000 2.263 387 D HA -0.181 4.462 4.640 0.005 0.000 0.193 387 D C 2.293 178.657 176.300 0.108 0.000 1.013 387 D CA 0.853 54.932 54.000 0.130 0.000 0.892 387 D CB -0.315 40.597 40.800 0.187 0.000 0.909 387 D HN 0.243 nan 8.370 nan 0.000 0.449 388 L N 0.434 121.709 121.223 0.086 0.000 2.079 388 L HA -0.156 4.187 4.340 0.005 0.000 0.210 388 L C 2.430 179.333 176.870 0.055 0.000 1.081 388 L CA 1.459 56.333 54.840 0.056 0.000 0.752 388 L CB -0.808 41.296 42.059 0.075 0.000 0.896 388 L HN -0.064 nan 8.230 nan 0.000 0.433 389 S N -1.783 113.970 115.700 0.088 0.000 2.348 389 S HA -0.280 4.193 4.470 0.005 0.000 0.221 389 S C 1.851 176.505 174.600 0.090 0.000 1.033 389 S CA 1.555 59.806 58.200 0.084 0.000 1.010 389 S CB -0.663 62.594 63.200 0.096 0.000 0.891 389 S HN 0.591 nan 8.310 nan 0.000 0.442 390 W N 1.899 123.172 121.300 -0.044 0.000 2.355 390 W HA -0.082 4.581 4.660 0.005 0.000 0.309 390 W C 2.538 178.953 176.519 -0.174 0.000 1.206 390 W CA 2.026 59.332 57.345 -0.064 0.000 1.284 390 W CB -0.487 28.968 29.460 -0.008 0.000 1.145 390 W HN 0.318 nan 8.180 nan 0.000 0.502 391 M N -0.096 119.545 119.600 0.068 0.000 2.144 391 M HA -0.265 4.218 4.480 0.005 0.000 0.260 391 M C 1.816 177.906 176.300 -0.350 0.000 1.067 391 M CA 1.804 56.915 55.300 -0.315 0.000 1.095 391 M CB -0.652 31.792 32.600 -0.259 0.000 1.365 391 M HN 0.139 nan 8.290 nan 0.000 0.406 392 L N -0.396 120.708 121.223 -0.198 0.000 2.275 392 L HA -0.172 4.171 4.340 0.005 0.000 0.215 392 L C 2.382 179.128 176.870 -0.206 0.000 1.119 392 L CA 0.905 55.643 54.840 -0.169 0.000 0.790 392 L CB -0.447 41.566 42.059 -0.077 0.000 0.919 392 L HN 0.367 nan 8.230 nan 0.000 0.443 393 R N -0.948 119.372 120.500 -0.299 0.000 2.240 393 R HA 0.002 4.345 4.340 0.005 0.000 0.203 393 R C 0.514 176.597 176.300 -0.361 0.000 1.011 393 R CA -0.005 55.901 56.100 -0.324 0.000 1.007 393 R CB 0.118 30.174 30.300 -0.406 0.000 0.911 393 R HN 0.303 nan 8.270 nan 0.000 0.468 394 Q N 0.581 120.114 119.800 -0.446 0.000 2.454 394 Q HA -0.061 4.282 4.340 0.005 0.000 0.247 394 Q C 0.934 176.890 176.000 -0.075 0.000 1.028 394 Q CA 0.699 56.307 55.803 -0.324 0.000 0.910 394 Q CB 0.323 28.834 28.738 -0.379 0.000 1.276 394 Q HN 0.542 nan 8.270 nan 0.000 0.489 395 H N -0.985 118.006 119.070 -0.132 0.000 2.539 395 H HA 0.160 4.719 4.556 0.005 0.000 0.267 395 H C -0.219 175.021 175.328 -0.146 0.000 0.982 395 H CA -0.356 55.597 56.048 -0.158 0.000 1.146 395 H CB 0.243 29.899 29.762 -0.176 0.000 1.382 395 H HN 0.418 nan 8.280 nan 0.000 0.577 396 H N 1.161 120.380 119.070 0.248 0.000 2.771 396 H HA 0.001 4.560 4.556 0.005 0.000 0.364 396 H C 1.317 176.665 175.328 0.034 0.000 1.133 396 H CA 0.145 56.293 56.048 0.167 0.000 1.423 396 H CB 2.124 32.066 29.762 0.299 0.000 1.425 396 H HN 0.278 nan 8.280 nan 0.000 0.606 397 L N 0.697 122.027 121.223 0.178 0.000 2.084 397 L HA 0.018 4.361 4.340 0.005 0.000 0.202 397 L C 0.213 176.961 176.870 -0.203 0.000 1.074 397 L CA 1.271 56.102 54.840 -0.015 0.000 0.757 397 L CB -0.048 42.112 42.059 0.168 0.000 0.918 397 L HN 0.277 nan 8.230 nan 0.000 0.444 398 F N -1.100 118.929 119.950 0.132 0.000 2.631 398 F HA 0.708 5.238 4.527 0.005 0.000 0.328 398 F C 0.124 176.043 175.800 0.197 0.000 1.067 398 F CA -1.001 57.077 58.000 0.129 0.000 0.969 398 F CB 1.418 40.452 39.000 0.057 0.000 1.332 398 F HN -0.223 nan 8.300 nan 0.000 0.490 399 A N 1.178 124.285 122.820 0.478 0.000 2.430 399 A HA 0.750 5.073 4.320 0.005 0.000 0.300 399 A C -1.507 176.316 177.584 0.399 0.000 1.124 399 A CA -0.628 51.668 52.037 0.432 0.000 0.766 399 A CB 1.920 21.133 19.000 0.355 0.000 1.328 399 A HN 0.730 nan 8.150 nan 0.000 0.424 400 N N 0.461 119.324 118.700 0.270 0.000 2.369 400 N HA 0.355 5.098 4.740 0.005 0.000 0.287 400 N C -1.607 173.547 175.510 -0.593 0.000 1.067 400 N CA -0.297 52.705 53.050 -0.080 0.000 0.888 400 N CB 1.796 40.208 38.487 -0.125 0.000 1.616 400 N HN 0.817 nan 8.380 nan 0.000 0.482 401 K N 1.224 121.031 120.400 -0.987 0.000 2.444 401 K HA 0.569 4.892 4.320 0.005 0.000 0.252 401 K C -1.272 174.948 176.600 -0.633 0.000 0.993 401 K CA -0.655 55.302 56.287 -0.549 0.000 0.847 401 K CB 1.609 33.950 32.500 -0.265 0.000 1.340 401 K HN 0.128 nan 8.250 nan 0.000 0.446 402 F N 0.308 120.289 119.950 0.052 0.000 2.492 402 F HA 0.389 4.919 4.527 0.005 0.000 0.327 402 F C -0.461 175.339 175.800 0.001 0.000 1.079 402 F CA -0.404 57.635 58.000 0.064 0.000 0.967 402 F CB 1.884 40.941 39.000 0.095 0.000 1.169 402 F HN 0.597 nan 8.300 nan 0.000 0.472 403 D N 2.353 122.855 120.400 0.170 0.000 2.763 403 D HA 0.277 4.920 4.640 0.005 0.000 0.235 403 D C 0.260 176.596 176.300 0.059 0.000 1.334 403 D CA -0.332 53.714 54.000 0.077 0.000 0.950 403 D CB 1.363 42.180 40.800 0.028 0.000 1.433 403 D HN 0.520 nan 8.370 nan 0.000 0.580 404 M N 1.139 120.754 119.600 0.024 0.000 2.346 404 M HA -0.092 4.391 4.480 0.005 0.000 0.263 404 M C 0.563 176.871 176.300 0.013 0.000 1.064 404 M CA 1.078 56.377 55.300 -0.001 0.000 1.083 404 M CB 0.137 32.718 32.600 -0.032 0.000 1.399 404 M HN 0.342 nan 8.290 nan 0.000 0.435 405 D N -0.411 119.999 120.400 0.016 0.000 2.363 405 D HA -0.006 4.637 4.640 0.005 0.000 0.226 405 D C 1.614 177.934 176.300 0.033 0.000 1.020 405 D CA 0.770 54.783 54.000 0.022 0.000 0.892 405 D CB 0.532 41.341 40.800 0.015 0.000 0.900 405 D HN 0.250 nan 8.370 nan 0.000 0.531 406 V N -0.356 119.584 119.914 0.043 0.000 2.996 406 V HA 0.075 4.198 4.120 0.005 0.000 0.235 406 V C 0.298 176.444 176.094 0.087 0.000 1.205 406 V CA 0.252 62.581 62.300 0.048 0.000 1.225 406 V CB 1.062 32.898 31.823 0.022 0.000 0.995 406 V HN -0.034 nan 8.190 nan 0.000 0.484 407 D N 0.028 120.498 120.400 0.117 0.000 2.351 407 D HA 0.175 4.818 4.640 0.005 0.000 0.235 407 D C -2.312 174.101 176.300 0.190 0.000 1.331 407 D CA -0.918 53.203 54.000 0.202 0.000 0.959 407 D CB 2.118 43.027 40.800 0.182 0.000 1.432 407 D HN 0.125 nan 8.370 nan 0.000 0.544 408 P HA -0.041 nan 4.420 nan 0.000 0.229 408 P C 1.466 178.698 177.300 -0.113 0.000 1.160 408 P CA 0.318 63.378 63.100 -0.068 0.000 0.777 408 P CB 0.117 31.705 31.700 -0.187 0.000 0.814 409 F N 1.718 121.646 119.950 -0.036 0.000 2.113 409 F HA -0.019 4.511 4.527 0.005 0.000 0.297 409 F C 2.780 178.533 175.800 -0.078 0.000 1.103 409 F CA 1.117 59.089 58.000 -0.047 0.000 1.248 409 F CB -1.916 37.074 39.000 -0.018 0.000 0.999 409 F HN -0.080 nan 8.300 nan 0.000 0.475 410 A N 0.427 123.361 122.820 0.190 0.000 2.042 410 A HA -0.210 4.113 4.320 0.005 0.000 0.222 410 A C 2.221 179.692 177.584 -0.189 0.000 1.167 410 A CA 2.048 54.140 52.037 0.091 0.000 0.649 410 A CB -1.117 18.037 19.000 0.257 0.000 0.809 410 A HN 0.489 nan 8.150 nan 0.000 0.457 411 I N -1.680 118.698 120.570 -0.320 0.000 2.429 411 I HA -0.165 4.008 4.170 0.005 0.000 0.247 411 I C 2.724 178.501 176.117 -0.567 0.000 1.099 411 I CA 1.196 62.038 61.300 -0.763 0.000 1.422 411 I CB -0.464 37.108 38.000 -0.713 0.000 1.112 411 I HN 0.506 nan 8.210 nan 0.000 0.430 412 Q N 0.903 120.525 119.800 -0.296 0.000 2.020 412 Q HA -0.232 4.111 4.340 0.005 0.000 0.202 412 Q C 2.550 178.490 176.000 -0.099 0.000 0.982 412 Q CA 2.312 58.008 55.803 -0.178 0.000 0.838 412 Q CB -0.136 28.520 28.738 -0.137 0.000 0.899 412 Q HN 0.526 nan 8.270 nan 0.000 0.423 413 C N 0.472 119.744 119.300 -0.047 0.000 2.413 413 C HA -0.181 4.282 4.460 0.005 0.000 0.276 413 C C 2.721 177.714 174.990 0.006 0.000 1.236 413 C CA 0.766 59.788 59.018 0.007 0.000 1.735 413 C CB -1.191 26.576 27.740 0.045 0.000 2.031 413 C HN 0.604 nan 8.230 nan 0.000 0.474 414 L N 1.218 122.403 121.223 -0.064 0.000 2.017 414 L HA -0.121 4.222 4.340 0.005 0.000 0.208 414 L C 2.173 179.060 176.870 0.027 0.000 1.073 414 L CA 2.272 57.080 54.840 -0.053 0.000 0.745 414 L CB -0.922 41.022 42.059 -0.192 0.000 0.894 414 L HN 0.288 nan 8.230 nan 0.000 0.432 415 D N -0.720 119.688 120.400 0.013 0.000 2.149 415 D HA -0.212 4.431 4.640 0.005 0.000 0.198 415 D C 2.031 178.355 176.300 0.040 0.000 0.990 415 D CA 1.471 55.548 54.000 0.128 0.000 0.839 415 D CB 0.125 40.959 40.800 0.056 0.000 0.948 415 D HN 0.513 nan 8.370 nan 0.000 0.460 416 E N -1.286 118.925 120.200 0.019 0.000 2.072 416 E HA -0.144 4.209 4.350 0.005 0.000 0.190 416 E C 2.030 178.672 176.600 0.070 0.000 0.982 416 E CA 0.668 57.080 56.400 0.020 0.000 0.803 416 E CB -0.217 29.487 29.700 0.007 0.000 0.755 416 E HN 0.559 nan 8.360 nan 0.000 0.453 417 H N 0.919 119.968 119.070 -0.035 0.000 2.290 417 H HA -0.101 4.458 4.556 0.005 0.000 0.298 417 H C 2.175 177.475 175.328 -0.047 0.000 1.087 417 H CA 1.145 57.170 56.048 -0.038 0.000 1.291 417 H CB 0.014 29.755 29.762 -0.037 0.000 1.369 417 H HN 0.071 nan 8.280 nan 0.000 0.492 418 L N 0.310 121.539 121.223 0.010 0.000 2.261 418 L HA -0.173 4.170 4.340 0.005 0.000 0.216 418 L C 2.780 179.626 176.870 -0.041 0.000 1.114 418 L CA 1.046 55.829 54.840 -0.095 0.000 0.777 418 L CB -0.244 41.728 42.059 -0.143 0.000 0.910 418 L HN 0.271 nan 8.230 nan 0.000 0.440 419 R N 0.417 120.910 120.500 -0.011 0.000 2.052 419 R HA -0.089 4.254 4.340 0.005 0.000 0.226 419 R C 2.339 178.627 176.300 -0.020 0.000 1.145 419 R CA 1.449 57.528 56.100 -0.036 0.000 0.952 419 R CB -0.357 29.917 30.300 -0.043 0.000 0.847 419 R HN 0.053 nan 8.270 nan 0.000 0.431 420 R N 0.428 120.932 120.500 0.007 0.000 2.088 420 R HA -0.157 4.186 4.340 0.005 0.000 0.232 420 R C 2.262 178.569 176.300 0.011 0.000 1.136 420 R CA 2.236 58.336 56.100 0.000 0.000 0.926 420 R CB -0.391 29.905 30.300 -0.006 0.000 0.837 420 R HN 0.202 nan 8.270 nan 0.000 0.429 421 K N -0.181 120.257 120.400 0.064 0.000 2.228 421 K HA -0.206 4.117 4.320 0.005 0.000 0.205 421 K C 1.722 178.326 176.600 0.008 0.000 1.045 421 K CA 1.638 57.962 56.287 0.062 0.000 0.931 421 K CB -0.071 32.526 32.500 0.163 0.000 0.727 421 K HN 0.265 nan 8.250 nan 0.000 0.458 422 A N 0.833 123.645 122.820 -0.012 0.000 1.898 422 A HA -0.002 4.321 4.320 0.005 0.000 0.214 422 A C 2.029 179.593 177.584 -0.033 0.000 1.183 422 A CA 0.737 52.752 52.037 -0.037 0.000 0.622 422 A CB -0.390 18.576 19.000 -0.058 0.000 0.824 422 A HN 0.274 nan 8.150 nan 0.000 0.444 423 L N 0.151 121.355 121.223 -0.032 0.000 2.012 423 L HA -0.179 4.164 4.340 0.005 0.000 0.210 423 L C 1.338 178.197 176.870 -0.019 0.000 1.073 423 L CA 0.942 55.764 54.840 -0.030 0.000 0.748 423 L CB -0.748 41.290 42.059 -0.034 0.000 0.891 423 L HN 0.465 nan 8.230 nan 0.000 0.431 424 E N 0.000 120.190 120.200 -0.016 0.000 2.725 424 E HA 0.000 4.353 4.350 0.005 0.000 0.291 424 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 424 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 424 E HN 0.000 nan 8.360 nan 0.000 0.440