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 3ghg_1_B DATA FIRST_RESID 58 DATA SEQUENCE KAPDAGGCLH ADPDLGVLCP TGCQLQEALL QQERPIRNSV DELNNNVEAV DATA SEQUENCE SQTSSSSFQY MYLLKDLWQK RQKQVKDNEN VVNEYSSELE KHQLYIDETV DATA SEQUENCE NSNIPTNLRV LRSILENLRS KIQKLESDVS AQMEYCRTPC TVScNIPVVS DATA SEQUENCE GKEcEEIIRK GGETSEMYLI QPDSSVKPYR VYcDMNTENG GWTVIQNRQD DATA SEQUENCE GSVDFGRKWD PYKQGFGNVA TNTDGKNYcG LPGEYWLGND KISQLTRMGP DATA SEQUENCE TELLIEMEDW KGDKVKAHYG GFTVQNEANK YQISVNKYRG TAGNALMDGA DATA SEQUENCE SQLMGENRTM TIHNGMFFST YDRDNDGWLT SDPRKQcSKE DGGGWWYNRc DATA SEQUENCE HAANPNGRYY WGGQYTWDMA KHGTDDGVVW MNWKGSWYSM RKMSMKIRPF DATA SEQUENCE F 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.601 176.600 0.001 0.000 0.988 58 K CA 0.000 56.288 56.287 0.001 0.000 0.838 58 K CB 0.000 32.501 32.500 0.002 0.000 1.064 59 A N 4.865 127.686 122.820 0.001 0.000 2.396 59 A HA 0.382 4.703 4.320 0.001 0.000 0.279 59 A C -2.085 175.500 177.584 0.001 0.000 1.165 59 A CA -0.996 51.042 52.037 0.001 0.000 0.824 59 A CB -0.447 18.553 19.000 0.001 0.000 1.100 59 A HN 0.441 nan 8.150 nan 0.000 0.516 60 P HA -0.054 nan 4.420 nan 0.000 0.252 60 P C -0.769 176.532 177.300 0.001 0.000 1.136 60 P CA 0.969 64.070 63.100 0.001 0.000 0.778 60 P CB 0.206 31.906 31.700 0.001 0.000 0.722 61 D N 1.803 122.204 120.400 0.002 0.000 2.192 61 D HA 0.643 5.283 4.640 0.001 0.000 0.246 61 D C -0.077 176.224 176.300 0.002 0.000 1.042 61 D CA -0.132 53.870 54.000 0.002 0.000 0.847 61 D CB 2.041 42.842 40.800 0.002 0.000 1.186 61 D HN 0.307 nan 8.370 nan 0.000 0.461 62 A N 0.614 123.434 122.820 0.001 0.000 2.593 62 A HA 0.862 5.182 4.320 0.001 0.000 0.290 62 A C 0.244 177.828 177.584 0.001 0.000 1.126 62 A CA -0.063 51.974 52.037 0.001 0.000 0.695 62 A CB 1.414 20.414 19.000 0.000 0.000 1.290 62 A HN 0.841 nan 8.150 nan 0.000 0.414 63 G N -0.761 108.039 108.800 0.000 0.000 2.806 63 G HA2 0.526 4.486 3.960 0.001 0.000 0.236 63 G HA3 0.526 4.486 3.960 0.001 0.000 0.236 63 G C 1.367 176.267 174.900 0.000 0.000 1.387 63 G CA 0.778 45.878 45.100 -0.001 0.000 0.884 63 G HN 3.167 nan 8.290 nan 0.000 0.560 64 G N -2.778 106.021 108.800 -0.002 0.000 2.733 64 G HA2 0.424 4.385 3.960 0.001 0.000 0.686 64 G HA3 0.424 4.385 3.960 0.001 0.000 0.686 64 G C 0.466 175.368 174.900 0.003 0.000 1.373 64 G CA 0.555 45.654 45.100 -0.001 0.000 0.838 64 G HN 2.879 nan 8.290 nan 0.000 0.588 65 C N 0.719 120.021 119.300 0.004 0.000 2.889 65 C HA 0.862 5.322 4.460 0.001 0.000 0.307 65 C C 0.486 175.494 174.990 0.031 0.000 1.251 65 C CA -1.338 57.689 59.018 0.014 0.000 1.593 65 C CB 1.499 29.245 27.740 0.010 0.000 2.104 65 C HN 1.191 nan 8.230 nan 0.000 0.476 66 L N 2.287 123.536 121.223 0.042 0.000 2.278 66 L HA 0.323 4.664 4.340 0.001 0.000 0.287 66 L C -0.102 176.836 176.870 0.114 0.000 1.072 66 L CA 0.130 55.007 54.840 0.062 0.000 0.819 66 L CB 0.133 42.216 42.059 0.039 0.000 1.176 66 L HN 0.907 nan 8.230 nan 0.000 0.435 67 H N 4.165 123.235 119.070 -0.000 0.000 2.767 67 H HA 0.161 4.717 4.556 0.000 0.000 0.316 67 H C 0.806 176.134 175.328 -0.000 0.000 1.059 67 H CA 0.180 56.228 56.048 -0.000 0.000 1.461 67 H CB 1.817 31.578 29.762 -0.000 0.000 1.475 67 H HN 0.755 nan 8.280 nan 0.000 0.531 68 A N 3.916 126.725 122.820 -0.018 0.000 2.024 68 A HA -0.144 4.176 4.320 0.001 0.000 0.220 68 A C 0.942 178.364 177.584 -0.270 0.000 1.164 68 A CA 1.285 53.250 52.037 -0.119 0.000 0.643 68 A CB -0.414 18.555 19.000 -0.051 0.000 0.806 68 A HN 0.770 nan 8.150 nan 0.000 0.451 69 D N -0.575 119.433 120.400 -0.654 0.000 2.358 69 D HA 0.263 4.903 4.640 0.001 0.000 0.258 69 D C -1.910 174.222 176.300 -0.280 0.000 1.223 69 D CA -2.065 51.627 54.000 -0.514 0.000 0.886 69 D CB 1.055 41.420 40.800 -0.726 0.000 1.120 69 D HN 0.051 nan 8.370 nan 0.000 0.482 70 P HA 0.006 nan 4.420 nan 0.000 0.241 70 P C 0.690 177.968 177.300 -0.037 0.000 1.191 70 P CA 0.148 63.208 63.100 -0.066 0.000 0.771 70 P CB 0.366 32.037 31.700 -0.048 0.000 0.929 71 D N -0.583 119.792 120.400 -0.041 0.000 2.182 71 D HA -0.131 4.509 4.640 0.001 0.000 0.201 71 D C 1.515 177.827 176.300 0.020 0.000 0.986 71 D CA 1.285 55.281 54.000 -0.007 0.000 0.847 71 D CB -0.198 40.601 40.800 -0.002 0.000 0.942 71 D HN 0.126 nan 8.370 nan 0.000 0.467 72 L N -2.154 119.096 121.223 0.045 0.000 2.488 72 L HA 0.387 4.727 4.340 0.001 0.000 0.186 72 L C 1.959 178.863 176.870 0.058 0.000 1.124 72 L CA 0.478 55.362 54.840 0.074 0.000 0.838 72 L CB -0.171 41.979 42.059 0.151 0.000 1.107 72 L HN 0.274 nan 8.230 nan 0.000 0.494 73 G N -0.418 108.424 108.800 0.069 0.000 2.134 73 G HA2 -0.184 3.776 3.960 0.001 0.000 0.225 73 G HA3 -0.184 3.776 3.960 0.001 0.000 0.225 73 G C -0.559 174.380 174.900 0.065 0.000 1.944 73 G CA -0.176 44.953 45.100 0.048 0.000 1.512 73 G HN 0.009 nan 8.290 nan 0.000 0.493 74 V N 2.279 122.223 119.914 0.051 0.000 2.482 74 V HA 0.619 4.739 4.120 0.001 0.000 0.295 74 V C 0.401 176.512 176.094 0.028 0.000 1.026 74 V CA -0.596 61.730 62.300 0.042 0.000 0.856 74 V CB 1.339 33.178 31.823 0.026 0.000 1.001 74 V HN 0.629 nan 8.190 nan 0.000 0.424 75 L N 3.040 124.276 121.223 0.020 0.000 2.439 75 L HA 0.544 4.884 4.340 0.001 0.000 0.261 75 L C -0.201 176.666 176.870 -0.003 0.000 1.153 75 L CA -0.092 54.746 54.840 -0.003 0.000 0.808 75 L CB 1.168 43.207 42.059 -0.033 0.000 1.126 75 L HN 0.604 nan 8.230 nan 0.000 0.460 76 C N 1.150 120.445 119.300 -0.008 0.000 2.626 76 C HA 0.490 4.950 4.460 0.001 0.000 0.310 76 C C -2.026 172.958 174.990 -0.009 0.000 1.191 76 C CA -1.224 57.791 59.018 -0.006 0.000 1.517 76 C CB 1.593 29.331 27.740 -0.002 0.000 2.102 76 C HN 0.592 nan 8.230 nan 0.000 0.479 77 P HA 0.168 nan 4.420 nan 0.000 0.267 77 P C 0.150 177.445 177.300 -0.009 0.000 1.200 77 P CA 0.386 63.480 63.100 -0.009 0.000 0.772 77 P CB 0.284 31.980 31.700 -0.007 0.000 0.855 78 T N -1.506 113.042 114.554 -0.011 0.000 2.732 78 T HA 0.281 4.631 4.350 0.001 0.000 0.287 78 T C 1.711 176.407 174.700 -0.007 0.000 0.993 78 T CA 0.073 62.167 62.100 -0.010 0.000 0.966 78 T CB 0.188 69.050 68.868 -0.011 0.000 1.047 78 T HN 0.418 nan 8.240 nan 0.000 0.527 79 G N -0.645 108.151 108.800 -0.006 0.000 2.491 79 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 79 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 79 G C 1.755 176.652 174.900 -0.005 0.000 1.180 79 G CA 1.076 46.173 45.100 -0.005 0.000 0.774 79 G HN 0.876 nan 8.290 nan 0.000 0.562 80 C N -0.026 119.271 119.300 -0.005 0.000 2.455 80 C HA -0.054 4.407 4.460 0.001 0.000 0.281 80 C C 2.950 177.937 174.990 -0.005 0.000 1.237 80 C CA 1.042 60.057 59.018 -0.005 0.000 1.726 80 C CB -0.880 26.856 27.740 -0.006 0.000 2.068 80 C HN 0.443 nan 8.230 nan 0.000 0.466 81 Q N 0.701 120.497 119.800 -0.006 0.000 2.173 81 Q HA -0.161 4.180 4.340 0.001 0.000 0.208 81 Q C 2.065 178.062 176.000 -0.005 0.000 0.989 81 Q CA 1.500 57.300 55.803 -0.006 0.000 0.872 81 Q CB -0.771 27.962 28.738 -0.007 0.000 0.909 81 Q HN 0.701 nan 8.270 nan 0.000 0.420 82 L N 0.117 121.337 121.223 -0.004 0.000 2.007 82 L HA -0.226 4.114 4.340 0.001 0.000 0.205 82 L C 2.631 179.500 176.870 -0.003 0.000 1.073 82 L CA 1.530 56.368 54.840 -0.003 0.000 0.744 82 L CB -0.610 41.447 42.059 -0.003 0.000 0.898 82 L HN 0.272 nan 8.230 nan 0.000 0.435 83 Q N 0.230 120.029 119.800 -0.003 0.000 2.124 83 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 83 Q C 1.776 177.774 176.000 -0.003 0.000 0.977 83 Q CA 1.787 57.589 55.803 -0.003 0.000 0.850 83 Q CB -0.399 28.337 28.738 -0.003 0.000 0.901 83 Q HN 0.345 nan 8.270 nan 0.000 0.429 84 E N 1.209 121.407 120.200 -0.003 0.000 2.012 84 E HA -0.220 4.130 4.350 0.001 0.000 0.197 84 E C 1.962 178.561 176.600 -0.003 0.000 1.007 84 E CA 2.057 58.456 56.400 -0.003 0.000 0.816 84 E CB -0.907 28.791 29.700 -0.004 0.000 0.762 84 E HN 0.446 nan 8.360 nan 0.000 0.451 85 A N 0.764 123.583 122.820 -0.003 0.000 1.894 85 A HA -0.276 4.044 4.320 0.001 0.000 0.220 85 A C 2.471 180.054 177.584 -0.002 0.000 1.237 85 A CA 2.294 54.330 52.037 -0.002 0.000 0.660 85 A CB -1.257 17.742 19.000 -0.002 0.000 0.835 85 A HN 0.396 nan 8.150 nan 0.000 0.461 86 L N -1.082 120.140 121.223 -0.002 0.000 2.083 86 L HA -0.172 4.168 4.340 0.001 0.000 0.209 86 L C 2.646 179.515 176.870 -0.001 0.000 1.083 86 L CA 1.321 56.160 54.840 -0.001 0.000 0.752 86 L CB -0.529 41.529 42.059 -0.001 0.000 0.899 86 L HN 0.560 nan 8.230 nan 0.000 0.433 87 L N -0.119 121.103 121.223 -0.002 0.000 2.012 87 L HA -0.291 4.049 4.340 0.001 0.000 0.210 87 L C 2.317 179.186 176.870 -0.001 0.000 1.073 87 L CA 1.640 56.479 54.840 -0.002 0.000 0.748 87 L CB -0.057 42.001 42.059 -0.002 0.000 0.891 87 L HN 0.338 nan 8.230 nan 0.000 0.431 88 Q N -1.174 118.625 119.800 -0.002 0.000 2.403 88 Q HA -0.077 4.264 4.340 0.001 0.000 0.203 88 Q C 1.780 177.779 176.000 -0.001 0.000 0.932 88 Q CA 0.380 56.182 55.803 -0.001 0.000 0.945 88 Q CB 0.196 28.933 28.738 -0.002 0.000 1.045 88 Q HN 0.480 nan 8.270 nan 0.000 0.511 89 Q N 0.670 120.469 119.800 -0.001 0.000 2.036 89 Q HA -0.108 4.232 4.340 0.001 0.000 0.195 89 Q C 1.977 177.976 176.000 -0.001 0.000 0.971 89 Q CA 1.136 56.939 55.803 -0.001 0.000 0.826 89 Q CB -0.076 28.662 28.738 -0.001 0.000 0.896 89 Q HN 0.351 nan 8.270 nan 0.000 0.449 90 E N 1.226 121.425 120.200 -0.001 0.000 2.068 90 E HA -0.337 4.013 4.350 0.001 0.000 0.207 90 E C 2.034 178.634 176.600 -0.001 0.000 1.032 90 E CA 1.923 58.322 56.400 -0.001 0.000 0.839 90 E CB -0.173 29.527 29.700 -0.001 0.000 0.758 90 E HN 0.262 nan 8.360 nan 0.000 0.457 91 R N 0.463 120.962 120.500 -0.001 0.000 2.070 91 R HA -0.085 4.255 4.340 0.001 0.000 0.233 91 R C -0.520 175.780 176.300 -0.001 0.000 1.137 91 R CA 1.878 57.977 56.100 -0.001 0.000 0.945 91 R CB -1.009 29.290 30.300 -0.001 0.000 0.845 91 R HN 0.247 nan 8.270 nan 0.000 0.430 92 P HA -0.074 nan 4.420 nan 0.000 0.218 92 P C 0.913 178.213 177.300 -0.001 0.000 1.149 92 P CA 1.260 64.360 63.100 -0.001 0.000 0.817 92 P CB 0.034 31.733 31.700 -0.001 0.000 0.785 93 I N -1.529 119.041 120.570 -0.000 0.000 2.928 93 I HA -0.092 4.079 4.170 0.001 0.000 0.266 93 I C 2.408 178.525 176.117 0.000 0.000 1.234 93 I CA 0.907 62.207 61.300 -0.000 0.000 1.483 93 I CB -0.180 37.820 38.000 -0.000 0.000 1.097 93 I HN -0.120 nan 8.210 nan 0.000 0.455 94 R N 0.457 120.957 120.500 -0.000 0.000 2.087 94 R HA 0.040 4.380 4.340 0.001 0.000 0.216 94 R C 1.755 178.055 176.300 -0.000 0.000 1.114 94 R CA 0.954 57.054 56.100 -0.000 0.000 1.002 94 R CB -0.158 30.142 30.300 -0.000 0.000 0.903 94 R HN 0.237 nan 8.270 nan 0.000 0.445 95 N N 0.126 118.826 118.700 -0.001 0.000 2.512 95 N HA -0.095 4.645 4.740 0.001 0.000 0.183 95 N C 1.357 176.867 175.510 -0.001 0.000 1.073 95 N CA 0.754 53.803 53.050 -0.001 0.000 0.911 95 N CB 0.155 38.641 38.487 -0.001 0.000 0.964 95 N HN 0.017 nan 8.380 nan 0.000 0.447 96 S N -0.822 114.877 115.700 -0.001 0.000 2.496 96 S HA 0.099 4.569 4.470 0.001 0.000 0.224 96 S C 1.649 176.249 174.600 0.000 0.000 0.996 96 S CA 0.139 58.338 58.200 -0.000 0.000 0.927 96 S CB -0.056 63.144 63.200 -0.000 0.000 0.774 96 S HN 0.149 nan 8.310 nan 0.000 0.524 97 V N 2.183 122.097 119.914 0.000 0.000 2.599 97 V HA 0.006 4.126 4.120 0.001 0.000 0.245 97 V C 1.990 178.085 176.094 0.001 0.000 1.046 97 V CA 1.971 64.271 62.300 0.001 0.000 1.065 97 V CB -0.125 31.699 31.823 0.001 0.000 0.703 97 V HN 0.790 nan 8.190 nan 0.000 0.464 98 D N 0.220 120.620 120.400 -0.000 0.000 2.224 98 D HA -0.224 4.416 4.640 0.001 0.000 0.205 98 D C 1.779 178.078 176.300 -0.001 0.000 0.965 98 D CA 1.453 55.452 54.000 -0.001 0.000 0.852 98 D CB -0.225 40.575 40.800 -0.001 0.000 0.947 98 D HN 0.659 nan 8.370 nan 0.000 0.494 99 E N 0.538 120.737 120.200 -0.001 0.000 2.158 99 E HA -0.073 4.277 4.350 0.001 0.000 0.191 99 E C 2.133 178.732 176.600 -0.002 0.000 0.982 99 E CA 0.595 56.993 56.400 -0.002 0.000 0.823 99 E CB -0.731 28.967 29.700 -0.002 0.000 0.766 99 E HN 0.364 nan 8.360 nan 0.000 0.468 100 L N 0.381 121.604 121.223 -0.001 0.000 2.027 100 L HA -0.138 4.202 4.340 0.001 0.000 0.206 100 L C 1.862 178.732 176.870 0.001 0.000 1.074 100 L CA 1.475 56.316 54.840 0.001 0.000 0.745 100 L CB -0.465 41.595 42.059 0.002 0.000 0.898 100 L HN 0.213 nan 8.230 nan 0.000 0.433 101 N N 0.546 119.246 118.700 0.001 0.000 2.039 101 N HA -0.202 4.539 4.740 0.001 0.000 0.193 101 N C 1.458 176.967 175.510 -0.002 0.000 1.044 101 N CA 1.635 54.686 53.050 0.001 0.000 0.847 101 N CB -0.751 37.737 38.487 0.001 0.000 1.030 101 N HN 0.382 nan 8.380 nan 0.000 0.422 102 N N 0.571 119.270 118.700 -0.003 0.000 2.573 102 N HA -0.076 4.665 4.740 0.001 0.000 0.187 102 N C 0.525 176.030 175.510 -0.008 0.000 1.107 102 N CA 0.791 53.837 53.050 -0.006 0.000 0.918 102 N CB -0.186 38.298 38.487 -0.005 0.000 0.966 102 N HN 0.165 nan 8.380 nan 0.000 0.448 103 N N 0.401 119.096 118.700 -0.007 0.000 2.413 103 N HA 0.055 4.795 4.740 0.001 0.000 0.193 103 N C 1.818 177.322 175.510 -0.010 0.000 1.043 103 N CA 0.773 53.817 53.050 -0.010 0.000 0.910 103 N CB -0.573 37.910 38.487 -0.007 0.000 1.111 103 N HN -0.045 nan 8.380 nan 0.000 0.452 104 V N 1.559 121.470 119.914 -0.003 0.000 2.277 104 V HA -0.240 3.881 4.120 0.001 0.000 0.253 104 V C 1.834 177.927 176.094 -0.001 0.000 1.067 104 V CA 1.949 64.250 62.300 0.002 0.000 1.047 104 V CB -0.318 31.510 31.823 0.008 0.000 0.649 104 V HN 0.281 nan 8.190 nan 0.000 0.447 105 E N -1.302 118.896 120.200 -0.004 0.000 2.340 105 E HA 0.262 4.612 4.350 0.001 0.000 0.198 105 E C 1.964 178.553 176.600 -0.018 0.000 0.961 105 E CA 0.764 57.160 56.400 -0.007 0.000 0.905 105 E CB -0.089 29.612 29.700 0.001 0.000 0.884 105 E HN 0.522 nan 8.360 nan 0.000 0.491 106 A N -0.044 122.765 122.820 -0.018 0.000 2.072 106 A HA 0.017 4.337 4.320 0.001 0.000 0.216 106 A C 1.944 179.507 177.584 -0.035 0.000 1.156 106 A CA 0.852 52.874 52.037 -0.024 0.000 0.701 106 A CB 0.097 19.087 19.000 -0.017 0.000 0.816 106 A HN 0.133 nan 8.150 nan 0.000 0.458 107 V N -1.827 118.065 119.914 -0.036 0.000 2.690 107 V HA 0.019 4.139 4.120 0.001 0.000 0.240 107 V C 2.286 178.337 176.094 -0.071 0.000 1.078 107 V CA 1.550 63.822 62.300 -0.047 0.000 1.102 107 V CB -0.264 31.538 31.823 -0.035 0.000 0.800 107 V HN 0.458 nan 8.190 nan 0.000 0.479 108 S N -0.105 115.559 115.700 -0.060 0.000 2.660 108 S HA -0.105 4.365 4.470 0.001 0.000 0.223 108 S C 1.802 176.322 174.600 -0.132 0.000 0.963 108 S CA 0.488 58.636 58.200 -0.087 0.000 0.932 108 S CB -0.315 62.873 63.200 -0.020 0.000 0.775 108 S HN 0.548 nan 8.310 nan 0.000 0.531 109 Q N 1.284 121.021 119.800 -0.105 0.000 2.172 109 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 109 Q C 2.006 177.903 176.000 -0.172 0.000 0.964 109 Q CA 1.975 57.710 55.803 -0.113 0.000 0.855 109 Q CB -0.656 28.044 28.738 -0.064 0.000 0.918 109 Q HN 0.734 nan 8.270 nan 0.000 0.444 110 T N -1.930 112.519 114.554 -0.174 0.000 2.812 110 T HA -0.073 4.277 4.350 0.001 0.000 0.264 110 T C 2.097 176.599 174.700 -0.329 0.000 1.042 110 T CA 1.640 63.616 62.100 -0.206 0.000 1.140 110 T CB -0.441 68.337 68.868 -0.151 0.000 0.870 110 T HN 0.200 nan 8.240 nan 0.000 0.445 111 S N 1.003 116.482 115.700 -0.367 0.000 2.359 111 S HA -0.133 4.337 4.470 0.001 0.000 0.224 111 S C 2.383 176.239 174.600 -1.241 0.000 1.035 111 S CA 1.852 59.688 58.200 -0.607 0.000 1.018 111 S CB -0.985 61.963 63.200 -0.419 0.000 0.876 111 S HN 0.638 nan 8.310 nan 0.000 0.448 112 S N 0.661 115.802 115.700 -0.932 0.000 2.382 112 S HA -0.067 4.404 4.470 0.001 0.000 0.228 112 S C 2.068 176.430 174.600 -0.398 0.000 1.027 112 S CA 1.243 58.991 58.200 -0.753 0.000 0.991 112 S CB -0.588 62.500 63.200 -0.188 0.000 0.823 112 S HN 0.663 nan 8.310 nan 0.000 0.469 113 S N 0.749 116.257 115.700 -0.319 0.000 2.447 113 S HA 0.018 4.489 4.470 0.001 0.000 0.233 113 S C 1.614 176.041 174.600 -0.288 0.000 1.006 113 S CA 1.007 59.093 58.200 -0.191 0.000 0.957 113 S CB -0.160 62.945 63.200 -0.158 0.000 0.773 113 S HN 0.397 nan 8.310 nan 0.000 0.507 114 S N 0.305 115.722 115.700 -0.471 0.000 2.524 114 S HA 0.304 4.774 4.470 0.001 0.000 0.215 114 S C 0.819 175.357 174.600 -0.104 0.000 0.986 114 S CA -0.361 57.505 58.200 -0.556 0.000 0.911 114 S CB -0.173 62.661 63.200 -0.611 0.000 0.805 114 S HN 0.526 nan 8.310 nan 0.000 0.501 115 F N 2.909 122.837 119.950 -0.037 0.000 2.216 115 F HA -0.093 4.434 4.527 0.001 0.000 0.300 115 F C 2.355 178.232 175.800 0.128 0.000 1.085 115 F CA 0.843 58.865 58.000 0.036 0.000 1.326 115 F CB -0.850 38.174 39.000 0.040 0.000 1.027 115 F HN 0.324 nan 8.300 nan 0.000 0.497 116 Q N -2.107 117.903 119.800 0.351 0.000 2.360 116 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 116 Q C 1.185 177.446 176.000 0.435 0.000 0.915 116 Q CA 0.749 56.789 55.803 0.396 0.000 0.943 116 Q CB -1.110 27.799 28.738 0.284 0.000 1.064 116 Q HN 0.262 nan 8.270 nan 0.000 0.511 117 Y N 0.424 120.810 120.300 0.143 0.000 2.421 117 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 117 Y C 1.687 177.647 175.900 0.099 0.000 1.136 117 Y CA 0.487 58.647 58.100 0.100 0.000 1.255 117 Y CB -0.138 38.357 38.460 0.058 0.000 0.991 117 Y HN 0.181 nan 8.280 nan 0.000 0.552 118 M N -1.662 118.083 119.600 0.242 0.000 2.067 118 M HA -0.260 4.220 4.480 0.001 0.000 0.260 118 M C 1.957 178.299 176.300 0.071 0.000 1.069 118 M CA 1.575 56.932 55.300 0.095 0.000 1.117 118 M CB -1.745 30.847 32.600 -0.014 0.000 1.334 118 M HN 0.259 nan 8.290 nan 0.000 0.407 119 Y N 1.226 121.581 120.300 0.092 0.000 2.139 119 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 119 Y C 2.309 178.237 175.900 0.048 0.000 1.179 119 Y CA 1.876 60.016 58.100 0.066 0.000 1.161 119 Y CB -0.884 37.613 38.460 0.062 0.000 0.970 119 Y HN 0.345 nan 8.280 nan 0.000 0.511 120 L N -2.919 118.416 121.223 0.186 0.000 2.375 120 L HA 0.110 4.450 4.340 0.001 0.000 0.215 120 L C 1.431 178.333 176.870 0.055 0.000 1.108 120 L CA 1.323 56.214 54.840 0.084 0.000 0.830 120 L CB -0.613 41.455 42.059 0.014 0.000 0.959 120 L HN 0.070 nan 8.230 nan 0.000 0.457 121 L N -0.600 120.661 121.223 0.064 0.000 2.515 121 L HA 0.172 4.512 4.340 0.001 0.000 0.223 121 L C 2.506 179.443 176.870 0.113 0.000 1.079 121 L CA 0.310 55.192 54.840 0.070 0.000 0.857 121 L CB -0.203 41.889 42.059 0.055 0.000 1.050 121 L HN 0.286 nan 8.230 nan 0.000 0.476 122 K N 0.978 121.436 120.400 0.097 0.000 1.985 122 K HA -0.205 4.116 4.320 0.001 0.000 0.210 122 K C 1.534 178.222 176.600 0.146 0.000 1.047 122 K CA 2.017 58.374 56.287 0.118 0.000 0.932 122 K CB 0.049 32.563 32.500 0.023 0.000 0.716 122 K HN 0.079 nan 8.250 nan 0.000 0.439 123 D N 1.049 121.506 120.400 0.095 0.000 2.133 123 D HA -0.238 4.402 4.640 0.001 0.000 0.192 123 D C 1.895 178.239 176.300 0.073 0.000 1.001 123 D CA 1.226 55.270 54.000 0.074 0.000 0.844 123 D CB -0.281 40.560 40.800 0.069 0.000 0.944 123 D HN 0.243 nan 8.370 nan 0.000 0.447 124 L N -0.235 121.045 121.223 0.095 0.000 2.079 124 L HA -0.141 4.199 4.340 0.001 0.000 0.210 124 L C 2.242 179.202 176.870 0.149 0.000 1.081 124 L CA 1.302 56.200 54.840 0.096 0.000 0.752 124 L CB -0.084 42.030 42.059 0.093 0.000 0.896 124 L HN 0.273 nan 8.230 nan 0.000 0.433 125 W N 0.019 121.317 121.300 -0.002 0.000 2.409 125 W HA -0.157 4.503 4.660 0.001 0.000 0.299 125 W C 1.775 178.291 176.519 -0.005 0.000 1.203 125 W CA 0.573 57.916 57.345 -0.004 0.000 1.298 125 W CB 0.051 29.508 29.460 -0.004 0.000 1.127 125 W HN 0.251 nan 8.180 nan 0.000 0.528 126 Q N 0.640 120.418 119.800 -0.037 0.000 2.444 126 Q HA -0.026 4.314 4.340 0.001 0.000 0.206 126 Q C 1.319 177.240 176.000 -0.131 0.000 0.948 126 Q CA 0.885 56.601 55.803 -0.145 0.000 0.946 126 Q CB 0.275 28.998 28.738 -0.025 0.000 1.027 126 Q HN 0.445 nan 8.270 nan 0.000 0.513 127 K N -0.213 120.128 120.400 -0.098 0.000 2.267 127 K HA 0.184 4.504 4.320 0.001 0.000 0.213 127 K C 2.042 178.581 176.600 -0.103 0.000 1.060 127 K CA -0.207 56.035 56.287 -0.074 0.000 0.935 127 K CB 0.372 32.857 32.500 -0.024 0.000 1.096 127 K HN -0.104 nan 8.250 nan 0.000 0.468 128 R N 1.162 121.609 120.500 -0.089 0.000 2.092 128 R HA -0.088 4.252 4.340 0.001 0.000 0.231 128 R C 2.345 178.548 176.300 -0.162 0.000 1.119 128 R CA 1.105 57.154 56.100 -0.085 0.000 0.970 128 R CB 0.009 30.296 30.300 -0.023 0.000 0.864 128 R HN 0.273 nan 8.270 nan 0.000 0.440 129 Q N 1.324 120.931 119.800 -0.322 0.000 2.224 129 Q HA -0.142 4.198 4.340 0.001 0.000 0.203 129 Q C 0.980 176.784 176.000 -0.328 0.000 0.970 129 Q CA 1.526 57.047 55.803 -0.471 0.000 0.865 129 Q CB 0.212 28.289 28.738 -1.102 0.000 0.922 129 Q HN 0.259 nan 8.270 nan 0.000 0.445 130 K N -0.427 119.813 120.400 -0.266 0.000 2.361 130 K HA 0.037 4.357 4.320 0.001 0.000 0.194 130 K C 1.915 178.445 176.600 -0.117 0.000 1.032 130 K CA 0.001 56.181 56.287 -0.179 0.000 1.048 130 K CB 0.287 32.691 32.500 -0.160 0.000 0.842 130 K HN 0.118 nan 8.250 nan 0.000 0.526 131 Q N 1.265 121.002 119.800 -0.105 0.000 2.137 131 Q HA -0.072 4.268 4.340 0.001 0.000 0.198 131 Q C 1.973 177.933 176.000 -0.066 0.000 0.960 131 Q CA 1.315 57.076 55.803 -0.070 0.000 0.847 131 Q CB 0.351 29.057 28.738 -0.054 0.000 0.915 131 Q HN 0.259 nan 8.270 nan 0.000 0.448 132 V N -0.838 119.028 119.914 -0.080 0.000 3.129 132 V HA -0.034 4.086 4.120 0.001 0.000 0.259 132 V C 2.066 178.118 176.094 -0.070 0.000 1.116 132 V CA 1.506 63.765 62.300 -0.068 0.000 1.127 132 V CB -0.609 31.176 31.823 -0.064 0.000 0.742 132 V HN 0.282 nan 8.190 nan 0.000 0.474 133 K N -0.011 120.338 120.400 -0.084 0.000 2.305 133 K HA -0.049 4.272 4.320 0.001 0.000 0.199 133 K C 1.492 178.056 176.600 -0.061 0.000 1.047 133 K CA 1.478 57.721 56.287 -0.075 0.000 0.976 133 K CB -0.134 32.312 32.500 -0.090 0.000 0.765 133 K HN 0.422 nan 8.250 nan 0.000 0.474 134 D N 1.217 121.582 120.400 -0.058 0.000 2.262 134 D HA -0.079 4.561 4.640 0.001 0.000 0.212 134 D C 1.742 178.017 176.300 -0.043 0.000 0.964 134 D CA 0.277 54.249 54.000 -0.046 0.000 0.875 134 D CB -0.107 40.668 40.800 -0.041 0.000 0.996 134 D HN 0.154 nan 8.370 nan 0.000 0.497 135 N N 1.151 119.825 118.700 -0.044 0.000 2.192 135 N HA -0.231 4.509 4.740 0.001 0.000 0.188 135 N C 1.519 176.997 175.510 -0.054 0.000 1.013 135 N CA 1.033 54.058 53.050 -0.042 0.000 0.863 135 N CB -0.025 38.438 38.487 -0.040 0.000 0.990 135 N HN 0.423 nan 8.380 nan 0.000 0.430 136 E N 0.361 120.528 120.200 -0.056 0.000 2.005 136 E HA -0.185 4.166 4.350 0.001 0.000 0.198 136 E C 1.240 177.802 176.600 -0.063 0.000 1.010 136 E CA 1.603 57.966 56.400 -0.061 0.000 0.825 136 E CB -0.148 29.520 29.700 -0.054 0.000 0.769 136 E HN 0.423 nan 8.360 nan 0.000 0.456 137 N N -0.549 118.121 118.700 -0.050 0.000 2.409 137 N HA -0.069 4.671 4.740 0.001 0.000 0.179 137 N C 1.326 176.814 175.510 -0.038 0.000 1.032 137 N CA 0.533 53.557 53.050 -0.043 0.000 0.898 137 N CB 0.536 39.003 38.487 -0.034 0.000 0.971 137 N HN 0.025 nan 8.380 nan 0.000 0.441 138 V N -0.903 118.989 119.914 -0.036 0.000 2.602 138 V HA 0.052 4.172 4.120 0.001 0.000 0.235 138 V C 1.641 177.724 176.094 -0.019 0.000 1.087 138 V CA 0.600 62.887 62.300 -0.022 0.000 1.117 138 V CB 0.006 31.820 31.823 -0.016 0.000 0.820 138 V HN -0.024 nan 8.190 nan 0.000 0.490 139 V N 1.342 121.240 119.914 -0.026 0.000 2.809 139 V HA -0.024 4.097 4.120 0.001 0.000 0.256 139 V C 0.968 177.017 176.094 -0.076 0.000 1.080 139 V CA 1.591 63.881 62.300 -0.016 0.000 1.102 139 V CB -0.927 30.889 31.823 -0.012 0.000 0.705 139 V HN 0.719 nan 8.190 nan 0.000 0.475 140 N N 0.524 119.150 118.700 -0.125 0.000 2.558 140 N HA 0.306 5.046 4.740 0.001 0.000 0.242 140 N C -0.162 175.239 175.510 -0.181 0.000 0.979 140 N CA -0.091 52.818 53.050 -0.235 0.000 0.931 140 N CB 1.209 39.577 38.487 -0.198 0.000 1.122 140 N HN 0.067 nan 8.380 nan 0.000 0.508 141 E N 1.966 122.045 120.200 -0.201 0.000 2.662 141 E HA 0.052 4.402 4.350 0.001 0.000 0.187 141 E C -0.069 176.499 176.600 -0.054 0.000 0.924 141 E CA -0.077 56.255 56.400 -0.113 0.000 1.330 141 E CB -0.486 29.189 29.700 -0.042 0.000 1.136 141 E HN 0.682 nan 8.360 nan 0.000 0.569 142 Y N -1.030 119.261 120.300 -0.014 0.000 2.263 142 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 142 Y C 2.217 178.102 175.900 -0.025 0.000 1.130 142 Y CA 1.073 59.160 58.100 -0.022 0.000 1.179 142 Y CB -0.771 37.671 38.460 -0.030 0.000 0.998 142 Y HN 0.061 nan 8.280 nan 0.000 0.532 143 S N 1.178 116.824 115.700 -0.091 0.000 2.370 143 S HA -0.283 4.188 4.470 0.001 0.000 0.226 143 S C 2.059 176.663 174.600 0.006 0.000 1.033 143 S CA 1.737 59.930 58.200 -0.010 0.000 1.011 143 S CB -1.271 61.853 63.200 -0.126 0.000 0.852 143 S HN 0.699 nan 8.310 nan 0.000 0.457 144 S N 1.553 117.237 115.700 -0.027 0.000 2.368 144 S HA -0.051 4.419 4.470 0.001 0.000 0.224 144 S C 1.943 176.561 174.600 0.030 0.000 1.029 144 S CA 1.013 59.210 58.200 -0.004 0.000 0.988 144 S CB -0.766 62.421 63.200 -0.021 0.000 0.838 144 S HN 0.560 nan 8.310 nan 0.000 0.462 145 E N 1.544 121.773 120.200 0.047 0.000 2.204 145 E HA -0.023 4.327 4.350 0.001 0.000 0.194 145 E C 1.566 178.226 176.600 0.100 0.000 0.989 145 E CA 0.672 57.116 56.400 0.073 0.000 0.824 145 E CB -0.181 29.568 29.700 0.082 0.000 0.756 145 E HN 0.591 nan 8.360 nan 0.000 0.477 146 L N 0.456 121.730 121.223 0.085 0.000 2.612 146 L HA 0.064 4.404 4.340 0.001 0.000 0.230 146 L C 2.062 179.003 176.870 0.118 0.000 1.140 146 L CA 0.259 55.141 54.840 0.070 0.000 0.896 146 L CB -0.107 41.953 42.059 0.003 0.000 1.065 146 L HN 0.099 nan 8.230 nan 0.000 0.447 147 E N 0.707 120.964 120.200 0.096 0.000 2.127 147 E HA -0.114 4.237 4.350 0.001 0.000 0.191 147 E C 1.830 178.476 176.600 0.077 0.000 0.964 147 E CA 0.464 56.911 56.400 0.078 0.000 0.832 147 E CB 0.404 30.129 29.700 0.043 0.000 0.790 147 E HN 0.132 nan 8.360 nan 0.000 0.465 148 K N 0.011 120.452 120.400 0.068 0.000 2.288 148 K HA -0.095 4.225 4.320 0.001 0.000 0.201 148 K C 2.021 178.652 176.600 0.051 0.000 1.048 148 K CA 0.979 57.284 56.287 0.030 0.000 0.956 148 K CB -0.226 32.279 32.500 0.008 0.000 0.746 148 K HN 0.223 nan 8.250 nan 0.000 0.461 149 H N 1.077 120.172 119.070 0.042 0.000 2.357 149 H HA -0.112 4.444 4.556 0.000 0.000 0.301 149 H C 1.895 177.299 175.328 0.125 0.000 1.082 149 H CA 1.791 57.903 56.048 0.107 0.000 1.342 149 H CB 0.304 30.128 29.762 0.103 0.000 1.389 149 H HN 0.355 nan 8.280 nan 0.000 0.511 150 Q N 0.577 120.541 119.800 0.273 0.000 2.170 150 Q HA -0.079 4.261 4.340 0.001 0.000 0.203 150 Q C 2.421 178.464 176.000 0.072 0.000 0.976 150 Q CA 1.093 57.006 55.803 0.183 0.000 0.858 150 Q CB -0.090 28.738 28.738 0.149 0.000 0.907 150 Q HN 0.503 nan 8.270 nan 0.000 0.433 151 L N -0.035 121.200 121.223 0.020 0.000 2.450 151 L HA -0.175 4.165 4.340 0.001 0.000 0.224 151 L C 1.729 178.563 176.870 -0.060 0.000 1.149 151 L CA 0.784 55.604 54.840 -0.033 0.000 0.816 151 L CB -0.399 41.616 42.059 -0.074 0.000 0.932 151 L HN 0.358 nan 8.230 nan 0.000 0.449 152 Y N -0.272 119.976 120.300 -0.087 0.000 2.145 152 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 152 Y C 1.993 177.850 175.900 -0.071 0.000 1.145 152 Y CA 0.515 58.553 58.100 -0.102 0.000 1.148 152 Y CB 0.277 38.624 38.460 -0.188 0.000 0.981 152 Y HN 0.078 nan 8.280 nan 0.000 0.507 153 I N -0.196 120.441 120.570 0.111 0.000 3.806 153 I HA -0.044 4.126 4.170 0.001 0.000 0.321 153 I C 0.935 177.083 176.117 0.051 0.000 1.315 153 I CA 0.602 61.942 61.300 0.066 0.000 1.148 153 I CB -0.763 37.274 38.000 0.063 0.000 1.028 153 I HN 0.326 nan 8.210 nan 0.000 0.415 154 D N 0.780 121.206 120.400 0.043 0.000 3.084 154 D HA -0.038 4.603 4.640 0.001 0.000 0.294 154 D C 1.627 177.939 176.300 0.020 0.000 1.165 154 D CA 0.590 54.606 54.000 0.027 0.000 1.008 154 D CB 0.757 41.569 40.800 0.021 0.000 1.266 154 D HN -0.028 nan 8.370 nan 0.000 0.449 155 E N 0.665 120.873 120.200 0.013 0.000 2.204 155 E HA -0.070 4.280 4.350 0.001 0.000 0.194 155 E C 1.902 178.514 176.600 0.020 0.000 0.989 155 E CA 0.532 56.935 56.400 0.007 0.000 0.824 155 E CB -0.551 29.141 29.700 -0.013 0.000 0.756 155 E HN 0.275 nan 8.360 nan 0.000 0.477 156 T N 1.246 115.824 114.554 0.039 0.000 2.544 156 T HA -0.153 4.197 4.350 0.001 0.000 0.264 156 T C 1.993 176.707 174.700 0.023 0.000 1.096 156 T CA 1.988 64.112 62.100 0.039 0.000 1.181 156 T CB -0.283 68.613 68.868 0.047 0.000 0.864 156 T HN 0.011 nan 8.240 nan 0.000 0.415 157 V N 1.188 121.116 119.914 0.022 0.000 2.809 157 V HA -0.034 4.086 4.120 0.001 0.000 0.256 157 V C 1.917 178.018 176.094 0.012 0.000 1.080 157 V CA 1.457 63.767 62.300 0.016 0.000 1.102 157 V CB -0.582 31.251 31.823 0.017 0.000 0.705 157 V HN 0.498 nan 8.190 nan 0.000 0.475 158 N N -1.942 116.765 118.700 0.011 0.000 2.254 158 N HA 0.046 4.786 4.740 0.001 0.000 0.190 158 N C 1.554 177.067 175.510 0.005 0.000 1.107 158 N CA 0.572 53.627 53.050 0.007 0.000 0.869 158 N CB 0.533 39.024 38.487 0.006 0.000 0.983 158 N HN 0.281 nan 8.380 nan 0.000 0.487 159 S N -1.110 114.594 115.700 0.006 0.000 3.916 159 S HA 0.181 4.652 4.470 0.001 0.000 0.231 159 S C 0.919 175.522 174.600 0.006 0.000 1.161 159 S CA -0.226 57.976 58.200 0.004 0.000 0.938 159 S CB -0.447 62.754 63.200 0.001 0.000 1.170 159 S HN 0.223 nan 8.310 nan 0.000 0.508 160 N N 2.295 121.001 118.700 0.010 0.000 2.022 160 N HA -0.016 4.725 4.740 0.001 0.000 0.194 160 N C 1.705 177.221 175.510 0.009 0.000 1.057 160 N CA 1.748 54.805 53.050 0.011 0.000 0.849 160 N CB -0.258 38.241 38.487 0.020 0.000 1.044 160 N HN 0.260 nan 8.380 nan 0.000 0.424 161 I N 1.369 121.945 120.570 0.009 0.000 2.145 161 I HA -0.203 3.967 4.170 0.001 0.000 0.244 161 I C -0.791 175.328 176.117 0.004 0.000 1.075 161 I CA 1.672 62.976 61.300 0.006 0.000 1.332 161 I CB -1.946 36.057 38.000 0.006 0.000 1.033 161 I HN 0.187 nan 8.210 nan 0.000 0.410 162 P HA -0.123 nan 4.420 nan 0.000 0.216 162 P C 1.755 179.056 177.300 0.001 0.000 1.153 162 P CA 2.160 65.261 63.100 0.002 0.000 0.848 162 P CB -0.429 31.272 31.700 0.002 0.000 0.787 163 T N -2.768 111.787 114.554 0.002 0.000 2.684 163 T HA -0.203 4.147 4.350 0.001 0.000 0.267 163 T C 1.884 176.584 174.700 0.000 0.000 1.036 163 T CA 1.460 63.560 62.100 0.001 0.000 1.148 163 T CB -1.421 67.448 68.868 0.001 0.000 0.863 163 T HN 0.104 nan 8.240 nan 0.000 0.436 164 N N 0.737 119.438 118.700 0.001 0.000 2.084 164 N HA -0.038 4.702 4.740 0.001 0.000 0.190 164 N C 2.039 177.548 175.510 -0.001 0.000 1.030 164 N CA 1.363 54.414 53.050 0.001 0.000 0.849 164 N CB -0.172 38.316 38.487 0.002 0.000 1.012 164 N HN 0.372 nan 8.380 nan 0.000 0.423 165 L N 0.998 122.221 121.223 -0.000 0.000 2.141 165 L HA -0.112 4.228 4.340 0.001 0.000 0.209 165 L C 2.697 179.566 176.870 -0.002 0.000 1.094 165 L CA 0.667 55.506 54.840 -0.001 0.000 0.763 165 L CB -0.595 41.464 42.059 -0.001 0.000 0.908 165 L HN 0.290 nan 8.230 nan 0.000 0.437 166 R N 0.386 120.885 120.500 -0.002 0.000 2.082 166 R HA -0.192 4.149 4.340 0.001 0.000 0.234 166 R C 2.236 178.533 176.300 -0.004 0.000 1.136 166 R CA 2.122 58.220 56.100 -0.003 0.000 0.935 166 R CB -0.476 29.823 30.300 -0.003 0.000 0.842 166 R HN 0.213 nan 8.270 nan 0.000 0.430 167 V N 0.853 120.764 119.914 -0.004 0.000 2.809 167 V HA -0.110 4.010 4.120 0.001 0.000 0.256 167 V C 1.975 178.066 176.094 -0.006 0.000 1.080 167 V CA 1.092 63.389 62.300 -0.005 0.000 1.102 167 V CB -0.050 31.770 31.823 -0.005 0.000 0.705 167 V HN 0.334 nan 8.190 nan 0.000 0.475 168 L N 0.379 121.599 121.223 -0.005 0.000 2.013 168 L HA 0.029 4.369 4.340 0.001 0.000 0.204 168 L C 2.648 179.515 176.870 -0.007 0.000 1.081 168 L CA 2.382 57.219 54.840 -0.006 0.000 0.751 168 L CB -0.925 41.132 42.059 -0.004 0.000 0.901 168 L HN 0.302 nan 8.230 nan 0.000 0.440 169 R N -0.735 119.762 120.500 -0.006 0.000 2.134 169 R HA -0.291 4.049 4.340 0.001 0.000 0.248 169 R C 2.446 178.742 176.300 -0.008 0.000 1.143 169 R CA 2.198 58.294 56.100 -0.006 0.000 0.957 169 R CB -0.809 29.488 30.300 -0.005 0.000 0.867 169 R HN 0.531 nan 8.270 nan 0.000 0.441 170 S N -0.053 115.643 115.700 -0.008 0.000 2.389 170 S HA -0.222 4.248 4.470 0.001 0.000 0.231 170 S C 1.949 176.542 174.600 -0.011 0.000 1.052 170 S CA 1.833 60.027 58.200 -0.009 0.000 1.053 170 S CB -0.276 62.918 63.200 -0.009 0.000 0.886 170 S HN 0.488 nan 8.310 nan 0.000 0.456 171 I N -0.113 120.450 120.570 -0.012 0.000 2.235 171 I HA -0.063 4.108 4.170 0.001 0.000 0.241 171 I C 2.005 178.113 176.117 -0.014 0.000 1.085 171 I CA 0.700 61.992 61.300 -0.014 0.000 1.378 171 I CB -0.117 37.874 38.000 -0.014 0.000 1.076 171 I HN 0.292 nan 8.210 nan 0.000 0.415 172 L N 0.644 121.860 121.223 -0.012 0.000 1.994 172 L HA -0.265 4.075 4.340 0.001 0.000 0.208 172 L C 2.380 179.243 176.870 -0.012 0.000 1.071 172 L CA 1.809 56.642 54.840 -0.011 0.000 0.745 172 L CB -1.169 40.885 42.059 -0.009 0.000 0.892 172 L HN 0.290 nan 8.230 nan 0.000 0.431 173 E N -0.380 119.814 120.200 -0.011 0.000 2.136 173 E HA -0.324 4.026 4.350 0.001 0.000 0.208 173 E C 2.141 178.734 176.600 -0.012 0.000 1.035 173 E CA 1.860 58.253 56.400 -0.011 0.000 0.838 173 E CB -0.209 29.485 29.700 -0.009 0.000 0.748 173 E HN 0.522 nan 8.360 nan 0.000 0.459 174 N N 0.127 118.819 118.700 -0.014 0.000 2.250 174 N HA -0.111 4.629 4.740 0.001 0.000 0.181 174 N C 1.962 177.461 175.510 -0.018 0.000 1.017 174 N CA 0.750 53.790 53.050 -0.016 0.000 0.866 174 N CB -0.031 38.446 38.487 -0.017 0.000 0.985 174 N HN 0.264 nan 8.380 nan 0.000 0.429 175 L N 0.568 121.780 121.223 -0.018 0.000 2.291 175 L HA 0.038 4.379 4.340 0.001 0.000 0.214 175 L C 2.682 179.541 176.870 -0.018 0.000 1.120 175 L CA 0.341 55.169 54.840 -0.020 0.000 0.799 175 L CB -0.289 41.757 42.059 -0.021 0.000 0.925 175 L HN 0.150 nan 8.230 nan 0.000 0.446 176 R N 0.311 120.802 120.500 -0.016 0.000 2.148 176 R HA -0.144 4.196 4.340 0.001 0.000 0.227 176 R C 2.431 178.722 176.300 -0.016 0.000 1.103 176 R CA 1.540 57.631 56.100 -0.015 0.000 0.983 176 R CB 0.028 30.320 30.300 -0.012 0.000 0.874 176 R HN 0.385 nan 8.270 nan 0.000 0.451 177 S N -0.628 115.062 115.700 -0.016 0.000 2.501 177 S HA 0.081 4.552 4.470 0.001 0.000 0.220 177 S C 1.471 176.059 174.600 -0.020 0.000 0.997 177 S CA -0.031 58.158 58.200 -0.017 0.000 0.919 177 S CB 0.277 63.468 63.200 -0.016 0.000 0.778 177 S HN 0.143 nan 8.310 nan 0.000 0.523 178 K N 1.405 121.792 120.400 -0.021 0.000 2.078 178 K HA 0.216 4.536 4.320 0.001 0.000 0.203 178 K C 2.059 178.644 176.600 -0.025 0.000 1.043 178 K CA 0.521 56.793 56.287 -0.024 0.000 0.960 178 K CB -0.888 31.596 32.500 -0.026 0.000 0.761 178 K HN 0.324 nan 8.250 nan 0.000 0.448 179 I N 2.992 123.548 120.570 -0.023 0.000 2.094 179 I HA -0.425 3.746 4.170 0.001 0.000 0.236 179 I C 2.184 178.287 176.117 -0.023 0.000 1.016 179 I CA 2.466 63.752 61.300 -0.022 0.000 1.294 179 I CB -0.793 37.195 38.000 -0.019 0.000 1.006 179 I HN 0.299 nan 8.210 nan 0.000 0.397 180 Q N 1.679 121.466 119.800 -0.021 0.000 2.226 180 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 180 Q C 1.800 177.785 176.000 -0.026 0.000 0.975 180 Q CA 2.405 58.195 55.803 -0.022 0.000 0.866 180 Q CB -0.609 28.118 28.738 -0.019 0.000 0.915 180 Q HN 0.677 nan 8.270 nan 0.000 0.440 181 K N -0.367 120.017 120.400 -0.026 0.000 2.243 181 K HA 0.025 4.346 4.320 0.001 0.000 0.201 181 K C 1.443 178.022 176.600 -0.035 0.000 1.051 181 K CA 0.807 57.076 56.287 -0.030 0.000 0.970 181 K CB -0.223 32.260 32.500 -0.028 0.000 0.755 181 K HN 0.147 nan 8.250 nan 0.000 0.465 182 L N 1.839 123.042 121.223 -0.034 0.000 2.005 182 L HA -0.006 4.334 4.340 0.001 0.000 0.207 182 L C 2.565 179.412 176.870 -0.038 0.000 1.072 182 L CA 1.989 56.807 54.840 -0.036 0.000 0.744 182 L CB -1.068 40.972 42.059 -0.032 0.000 0.895 182 L HN 0.423 nan 8.230 nan 0.000 0.433 183 E N -0.987 119.193 120.200 -0.033 0.000 2.147 183 E HA -0.235 4.115 4.350 0.001 0.000 0.199 183 E C 2.207 178.783 176.600 -0.040 0.000 1.005 183 E CA 1.767 58.147 56.400 -0.033 0.000 0.810 183 E CB 0.007 29.691 29.700 -0.027 0.000 0.736 183 E HN 0.388 nan 8.360 nan 0.000 0.460 184 S N -0.069 115.606 115.700 -0.042 0.000 2.325 184 S HA -0.141 4.330 4.470 0.001 0.000 0.213 184 S C 1.465 176.023 174.600 -0.070 0.000 1.031 184 S CA 0.913 59.081 58.200 -0.052 0.000 0.984 184 S CB -0.472 62.701 63.200 -0.045 0.000 0.939 184 S HN 0.346 nan 8.310 nan 0.000 0.438 185 D N 0.832 121.191 120.400 -0.067 0.000 2.248 185 D HA -0.142 4.498 4.640 0.001 0.000 0.191 185 D C 1.852 178.093 176.300 -0.099 0.000 1.013 185 D CA 0.984 54.934 54.000 -0.082 0.000 0.883 185 D CB -0.525 40.237 40.800 -0.063 0.000 0.915 185 D HN 0.136 nan 8.370 nan 0.000 0.448 186 V N 0.068 119.936 119.914 -0.078 0.000 2.244 186 V HA -0.205 3.915 4.120 0.001 0.000 0.244 186 V C 2.352 178.390 176.094 -0.093 0.000 1.042 186 V CA 1.899 64.154 62.300 -0.075 0.000 1.006 186 V CB -0.424 31.369 31.823 -0.051 0.000 0.641 186 V HN 0.148 nan 8.190 nan 0.000 0.446 187 S N -0.246 115.403 115.700 -0.084 0.000 2.537 187 S HA -0.067 4.403 4.470 0.001 0.000 0.240 187 S C 1.936 176.455 174.600 -0.136 0.000 0.981 187 S CA 0.914 59.062 58.200 -0.086 0.000 0.948 187 S CB -0.295 62.867 63.200 -0.063 0.000 0.759 187 S HN 0.633 nan 8.310 nan 0.000 0.531 188 A N 0.697 123.402 122.820 -0.192 0.000 1.968 188 A HA -0.064 4.256 4.320 0.001 0.000 0.217 188 A C 2.101 179.365 177.584 -0.533 0.000 1.169 188 A CA 1.248 53.076 52.037 -0.349 0.000 0.638 188 A CB -0.383 18.410 19.000 -0.345 0.000 0.812 188 A HN 0.404 nan 8.150 nan 0.000 0.446 189 Q N -1.151 118.453 119.800 -0.326 0.000 2.204 189 Q HA 0.040 4.380 4.340 0.001 0.000 0.198 189 Q C 1.976 177.914 176.000 -0.104 0.000 0.946 189 Q CA 1.055 56.717 55.803 -0.234 0.000 0.859 189 Q CB -0.310 28.366 28.738 -0.103 0.000 0.946 189 Q HN 0.468 nan 8.270 nan 0.000 0.474 190 M N 0.296 119.845 119.600 -0.086 0.000 2.116 190 M HA -0.233 4.248 4.480 0.001 0.000 0.255 190 M C 1.827 178.116 176.300 -0.018 0.000 1.075 190 M CA 1.788 57.065 55.300 -0.038 0.000 1.087 190 M CB -0.922 31.654 32.600 -0.039 0.000 1.340 190 M HN 0.214 nan 8.290 nan 0.000 0.402 191 E N -0.585 119.580 120.200 -0.058 0.000 2.152 191 E HA -0.119 4.231 4.350 0.001 0.000 0.192 191 E C 1.690 178.378 176.600 0.147 0.000 0.983 191 E CA 1.027 57.429 56.400 0.004 0.000 0.818 191 E CB -0.159 29.517 29.700 -0.039 0.000 0.758 191 E HN 0.446 nan 8.360 nan 0.000 0.467 192 Y N -1.163 119.136 120.300 -0.002 0.000 2.509 192 Y HA -0.052 4.498 4.550 0.001 0.000 0.293 192 Y C 2.075 177.976 175.900 0.002 0.000 1.133 192 Y CA -0.119 57.980 58.100 -0.001 0.000 1.283 192 Y CB -0.692 37.767 38.460 -0.002 0.000 1.001 192 Y HN 0.183 nan 8.280 nan 0.000 0.555 193 C N -0.842 118.554 119.300 0.160 0.000 2.594 193 C HA 0.033 4.493 4.460 0.001 0.000 0.265 193 C C 2.575 177.604 174.990 0.065 0.000 1.351 193 C CA -0.131 58.942 59.018 0.092 0.000 1.744 193 C CB -0.753 27.023 27.740 0.060 0.000 1.890 193 C HN 0.461 nan 8.230 nan 0.000 0.551 194 R N 1.007 121.548 120.500 0.067 0.000 2.097 194 R HA -0.135 4.205 4.340 0.001 0.000 0.236 194 R C 1.181 177.506 176.300 0.042 0.000 1.135 194 R CA 1.851 57.980 56.100 0.048 0.000 0.934 194 R CB -0.968 29.361 30.300 0.049 0.000 0.846 194 R HN 0.621 nan 8.270 nan 0.000 0.431 195 T N 1.035 115.617 114.554 0.046 0.000 2.744 195 T HA 0.410 4.760 4.350 0.001 0.000 0.291 195 T C -2.104 172.612 174.700 0.027 0.000 0.957 195 T CA -1.801 60.316 62.100 0.029 0.000 1.002 195 T CB 1.799 70.677 68.868 0.016 0.000 0.919 195 T HN -0.001 nan 8.240 nan 0.000 0.468 196 P HA 0.403 nan 4.420 nan 0.000 0.278 196 P C 0.141 177.451 177.300 0.015 0.000 1.258 196 P CA -0.744 62.370 63.100 0.023 0.000 0.811 196 P CB 0.468 32.182 31.700 0.023 0.000 1.063 197 C N -0.543 118.768 119.300 0.018 0.000 2.534 197 C HA 0.809 5.269 4.460 0.001 0.000 0.385 197 C C 0.559 175.559 174.990 0.016 0.000 1.264 197 C CA -0.212 58.815 59.018 0.014 0.000 2.342 197 C CB -0.131 27.621 27.740 0.020 0.000 2.564 197 C HN 0.771 nan 8.230 nan 0.000 0.603 198 T N 0.053 114.615 114.554 0.012 0.000 2.909 198 T HA 0.697 5.047 4.350 0.001 0.000 0.299 198 T C -0.514 174.195 174.700 0.014 0.000 1.073 198 T CA -0.247 61.861 62.100 0.013 0.000 0.999 198 T CB 1.115 69.988 68.868 0.008 0.000 1.098 198 T HN 2.141 nan 8.240 nan 0.000 0.477 199 V N -0.376 119.548 119.914 0.017 0.000 3.019 199 V HA 0.980 5.101 4.120 0.001 0.000 0.317 199 V C -0.756 175.347 176.094 0.015 0.000 1.094 199 V CA -0.913 61.398 62.300 0.019 0.000 1.000 199 V CB 2.005 33.845 31.823 0.029 0.000 1.060 199 V HN 1.152 nan 8.190 nan 0.000 0.443 200 S N 1.184 116.893 115.700 0.014 0.000 2.789 200 S HA 0.482 4.952 4.470 0.001 0.000 0.286 200 S C -0.699 173.915 174.600 0.023 0.000 1.153 200 S CA -0.450 57.758 58.200 0.013 0.000 1.084 200 S CB 0.739 63.942 63.200 0.004 0.000 1.036 200 S HN 0.972 nan 8.310 nan 0.000 0.484 201 c N 3.441 122.059 118.600 0.029 0.000 2.787 201 c HA 0.363 4.933 4.570 0.001 0.000 0.265 201 c C 0.567 174.673 174.090 0.026 0.000 1.190 201 c CA -1.497 54.858 56.329 0.044 0.000 1.616 201 c CB -1.519 41.017 42.510 0.045 0.000 1.732 201 c HN 0.787 nan 8.230 nan 0.000 0.433 202 N N 1.861 120.581 118.700 0.033 0.000 2.223 202 N HA -0.030 4.711 4.740 0.001 0.000 0.271 202 N C -0.151 175.352 175.510 -0.011 0.000 1.315 202 N CA 0.584 53.645 53.050 0.019 0.000 0.835 202 N CB 0.629 39.139 38.487 0.038 0.000 1.066 202 N HN 0.464 nan 8.380 nan 0.000 0.486 203 I N 4.387 124.936 120.570 -0.035 0.000 2.496 203 I HA 0.116 4.287 4.170 0.001 0.000 0.285 203 I C -1.571 174.476 176.117 -0.116 0.000 1.080 203 I CA -1.595 59.660 61.300 -0.074 0.000 1.404 203 I CB -0.188 37.781 38.000 -0.053 0.000 1.403 203 I HN 0.318 nan 8.210 nan 0.000 0.539 204 P HA -0.016 nan 4.420 nan 0.000 0.265 204 P C 0.602 177.825 177.300 -0.129 0.000 1.187 204 P CA -0.006 62.942 63.100 -0.254 0.000 0.766 204 P CB 0.427 31.828 31.700 -0.499 0.000 0.820 205 V N 2.688 122.543 119.914 -0.097 0.000 3.630 205 V HA 0.004 4.125 4.120 0.001 0.000 0.273 205 V C 0.886 176.965 176.094 -0.026 0.000 1.248 205 V CA 0.516 62.785 62.300 -0.052 0.000 1.170 205 V CB -0.077 31.719 31.823 -0.044 0.000 0.899 205 V HN 0.352 nan 8.190 nan 0.000 0.457 206 V N -0.393 119.519 119.914 -0.004 0.000 2.815 206 V HA 0.894 5.014 4.120 0.001 0.000 0.314 206 V C -0.459 175.676 176.094 0.068 0.000 1.064 206 V CA 0.323 62.643 62.300 0.034 0.000 0.952 206 V CB 2.345 34.203 31.823 0.058 0.000 1.020 206 V HN 0.357 nan 8.190 nan 0.000 0.439 207 S N 3.192 118.907 115.700 0.025 0.000 2.615 207 S HA 0.920 5.390 4.470 0.001 0.000 0.268 207 S C -0.556 174.022 174.600 -0.038 0.000 1.146 207 S CA 0.305 58.505 58.200 -0.000 0.000 0.818 207 S CB 1.211 64.400 63.200 -0.018 0.000 1.111 207 S HN 2.105 nan 8.310 nan 0.000 0.465 208 G N 1.497 110.257 108.800 -0.066 0.000 2.435 208 G HA2 0.386 4.346 3.960 0.001 0.000 0.296 208 G HA3 0.386 4.346 3.960 0.001 0.000 0.296 208 G C -0.840 174.006 174.900 -0.089 0.000 1.240 208 G CA -0.313 44.746 45.100 -0.068 0.000 0.872 208 G HN 0.637 nan 8.290 nan 0.000 0.480 209 K N 0.341 120.696 120.400 -0.074 0.000 2.217 209 K HA 0.265 4.585 4.320 0.001 0.000 0.202 209 K C 0.517 177.061 176.600 -0.092 0.000 1.051 209 K CA 1.874 58.116 56.287 -0.075 0.000 0.952 209 K CB 0.065 32.537 32.500 -0.047 0.000 0.736 209 K HN 0.644 nan 8.250 nan 0.000 0.453 210 E N -3.497 116.645 120.200 -0.097 0.000 2.185 210 E HA 0.126 4.476 4.350 0.001 0.000 0.249 210 E C -0.059 176.460 176.600 -0.136 0.000 1.408 210 E CA -0.587 55.750 56.400 -0.105 0.000 0.937 210 E CB -0.421 29.242 29.700 -0.062 0.000 1.581 210 E HN -0.152 nan 8.360 nan 0.000 0.498 211 c N 0.053 118.569 118.600 -0.140 0.000 2.449 211 c HA 0.015 4.585 4.570 0.001 0.000 0.283 211 c C 2.028 175.994 174.090 -0.208 0.000 1.453 211 c CA 1.317 57.514 56.329 -0.220 0.000 1.779 211 c CB -1.188 41.227 42.510 -0.160 0.000 1.779 211 c HN 0.739 nan 8.230 nan 0.000 0.546 212 E N 1.526 121.635 120.200 -0.153 0.000 2.021 212 E HA -0.112 4.239 4.350 0.001 0.000 0.191 212 E C 2.104 178.643 176.600 -0.102 0.000 0.971 212 E CA 1.068 57.390 56.400 -0.130 0.000 0.825 212 E CB -0.523 29.130 29.700 -0.078 0.000 0.788 212 E HN 0.315 nan 8.360 nan 0.000 0.460 213 E N 0.231 120.393 120.200 -0.064 0.000 2.217 213 E HA -0.274 4.076 4.350 0.001 0.000 0.219 213 E C 2.176 178.724 176.600 -0.087 0.000 1.070 213 E CA 1.960 58.327 56.400 -0.055 0.000 0.889 213 E CB -0.387 29.283 29.700 -0.050 0.000 0.768 213 E HN 0.432 nan 8.360 nan 0.000 0.465 214 I N 0.300 120.790 120.570 -0.135 0.000 2.252 214 I HA -0.240 3.931 4.170 0.001 0.000 0.245 214 I C 2.686 178.709 176.117 -0.157 0.000 1.102 214 I CA 0.614 61.816 61.300 -0.163 0.000 1.385 214 I CB -0.152 37.665 38.000 -0.305 0.000 1.064 214 I HN 0.139 nan 8.210 nan 0.000 0.414 215 I N 0.726 121.189 120.570 -0.178 0.000 2.394 215 I HA -0.295 3.876 4.170 0.001 0.000 0.251 215 I C 2.623 178.683 176.117 -0.095 0.000 1.136 215 I CA 1.412 62.630 61.300 -0.137 0.000 1.425 215 I CB -0.133 37.786 38.000 -0.135 0.000 1.079 215 I HN 0.123 nan 8.210 nan 0.000 0.425 216 R N 0.752 121.196 120.500 -0.094 0.000 2.120 216 R HA -0.140 4.200 4.340 0.001 0.000 0.234 216 R C 1.812 178.074 176.300 -0.064 0.000 1.123 216 R CA 1.341 57.393 56.100 -0.080 0.000 0.975 216 R CB -0.177 30.076 30.300 -0.079 0.000 0.866 216 R HN 0.342 nan 8.270 nan 0.000 0.446 217 K N -0.337 120.028 120.400 -0.059 0.000 2.487 217 K HA 0.083 4.403 4.320 0.001 0.000 0.192 217 K C 0.362 176.941 176.600 -0.035 0.000 1.027 217 K CA 0.496 56.758 56.287 -0.043 0.000 1.054 217 K CB 0.662 33.139 32.500 -0.037 0.000 0.824 217 K HN 0.339 nan 8.250 nan 0.000 0.510 218 G N 1.166 109.941 108.800 -0.041 0.000 2.370 218 G HA2 -0.182 3.779 3.960 0.001 0.000 0.268 218 G HA3 -0.182 3.779 3.960 0.001 0.000 0.268 218 G C -0.047 174.848 174.900 -0.009 0.000 1.122 218 G CA -0.268 44.815 45.100 -0.028 0.000 0.963 218 G HN 0.403 nan 8.290 nan 0.000 0.500 219 G N -0.144 108.653 108.800 -0.005 0.000 2.422 219 G HA2 0.702 4.663 3.960 0.001 0.000 0.317 219 G HA3 0.702 4.663 3.960 0.001 0.000 0.317 219 G C 0.183 175.096 174.900 0.021 0.000 1.210 219 G CA -0.110 45.025 45.100 0.058 0.000 0.930 219 G HN 0.740 nan 8.290 nan 0.000 0.468 220 E N 0.753 120.974 120.200 0.035 0.000 3.385 220 E HA 0.259 4.610 4.350 0.001 0.000 0.206 220 E C -0.176 176.445 176.600 0.036 0.000 0.997 220 E CA -0.668 55.742 56.400 0.017 0.000 1.278 220 E CB 0.544 30.246 29.700 0.004 0.000 1.165 220 E HN 0.425 nan 8.360 nan 0.000 0.452 221 T N -2.332 112.264 114.554 0.070 0.000 2.933 221 T HA 0.377 4.727 4.350 0.001 0.000 0.305 221 T C -0.379 174.375 174.700 0.090 0.000 1.092 221 T CA -0.791 61.344 62.100 0.059 0.000 1.008 221 T CB 1.758 70.627 68.868 0.002 0.000 1.102 221 T HN -0.058 nan 8.240 nan 0.000 0.469 222 S N 2.940 118.682 115.700 0.070 0.000 2.405 222 S HA 0.462 4.933 4.470 0.001 0.000 0.291 222 S C 0.115 174.627 174.600 -0.146 0.000 1.137 222 S CA -0.609 57.594 58.200 0.006 0.000 1.061 222 S CB -0.329 62.991 63.200 0.201 0.000 1.001 222 S HN 0.858 nan 8.310 nan 0.000 0.507 223 E N 2.567 122.533 120.200 -0.389 0.000 2.435 223 E HA 0.398 4.748 4.350 0.001 0.000 0.272 223 E C -1.068 175.221 176.600 -0.518 0.000 1.031 223 E CA -1.108 55.040 56.400 -0.421 0.000 0.872 223 E CB 0.826 30.345 29.700 -0.303 0.000 1.588 223 E HN 0.388 nan 8.360 nan 0.000 0.460 224 M N 1.896 121.352 119.600 -0.241 0.000 2.146 224 M HA 0.330 4.811 4.480 0.001 0.000 0.357 224 M C -1.925 174.275 176.300 -0.168 0.000 1.261 224 M CA -0.105 55.154 55.300 -0.069 0.000 1.106 224 M CB -0.102 32.527 32.600 0.048 0.000 1.612 224 M HN 0.649 nan 8.290 nan 0.000 0.470 225 Y N 3.162 123.391 120.300 -0.119 0.000 2.570 225 Y HA 0.494 5.044 4.550 0.001 0.000 0.345 225 Y C -0.573 175.267 175.900 -0.099 0.000 1.014 225 Y CA -1.081 56.950 58.100 -0.115 0.000 1.063 225 Y CB 1.729 40.112 38.460 -0.128 0.000 1.272 225 Y HN 0.551 nan 8.280 nan 0.000 0.477 226 L N 3.925 125.189 121.223 0.068 0.000 2.357 226 L HA 0.562 4.902 4.340 0.001 0.000 0.273 226 L C -0.312 176.512 176.870 -0.077 0.000 1.080 226 L CA -0.661 54.164 54.840 -0.025 0.000 0.803 226 L CB 0.965 43.000 42.059 -0.040 0.000 1.174 226 L HN 0.568 nan 8.230 nan 0.000 0.443 227 I N 0.647 121.078 120.570 -0.231 0.000 3.102 227 I HA 0.502 4.672 4.170 0.001 0.000 0.310 227 I C -1.566 174.294 176.117 -0.429 0.000 1.246 227 I CA -0.706 60.421 61.300 -0.287 0.000 0.979 227 I CB 2.400 40.231 38.000 -0.282 0.000 1.267 227 I HN 0.662 nan 8.210 nan 0.000 0.451 228 Q N 4.215 123.841 119.800 -0.291 0.000 3.258 228 Q HA 0.386 4.726 4.340 0.001 0.000 0.214 228 Q C -2.479 173.444 176.000 -0.128 0.000 0.873 228 Q CA -1.380 54.291 55.803 -0.219 0.000 0.752 228 Q CB 2.260 30.924 28.738 -0.124 0.000 1.396 228 Q HN 0.524 nan 8.270 nan 0.000 0.463 229 P HA -0.028 nan 4.420 nan 0.000 0.225 229 P C -0.317 176.979 177.300 -0.007 0.000 1.148 229 P CA 1.004 64.083 63.100 -0.035 0.000 0.779 229 P CB 0.335 32.047 31.700 0.021 0.000 0.780 230 D N -2.422 117.980 120.400 0.003 0.000 2.859 230 D HA 0.125 4.765 4.640 0.001 0.000 0.223 230 D C 0.661 176.967 176.300 0.010 0.000 1.218 230 D CA -0.348 53.661 54.000 0.014 0.000 0.850 230 D CB 1.351 42.173 40.800 0.036 0.000 1.656 230 D HN -0.232 nan 8.370 nan 0.000 0.484 231 S N 0.439 116.143 115.700 0.006 0.000 2.522 231 S HA -0.030 4.440 4.470 0.001 0.000 0.227 231 S C 0.856 175.464 174.600 0.013 0.000 0.986 231 S CA 0.137 58.341 58.200 0.006 0.000 0.929 231 S CB -0.034 63.167 63.200 0.002 0.000 0.769 231 S HN 0.225 nan 8.310 nan 0.000 0.529 232 S N 1.368 117.080 115.700 0.019 0.000 2.849 232 S HA 0.570 5.040 4.470 0.001 0.000 0.244 232 S C -0.433 174.189 174.600 0.037 0.000 1.297 232 S CA -0.362 57.852 58.200 0.024 0.000 1.241 232 S CB -0.120 63.093 63.200 0.023 0.000 0.958 232 S HN 0.443 nan 8.310 nan 0.000 0.489 233 V N 2.061 122.000 119.914 0.041 0.000 2.971 233 V HA 0.290 4.410 4.120 0.001 0.000 0.281 233 V C -1.310 174.822 176.094 0.063 0.000 1.470 233 V CA -1.189 61.151 62.300 0.067 0.000 0.966 233 V CB 2.137 34.027 31.823 0.112 0.000 1.156 233 V HN 0.547 nan 8.190 nan 0.000 0.441 234 K N 6.739 127.184 120.400 0.075 0.000 2.270 234 K HA 0.632 4.952 4.320 0.001 0.000 0.276 234 K C -2.677 173.979 176.600 0.093 0.000 1.023 234 K CA -1.166 55.158 56.287 0.063 0.000 0.955 234 K CB 1.065 33.597 32.500 0.053 0.000 0.975 234 K HN 0.394 nan 8.250 nan 0.000 0.471 235 P HA -0.034 nan 4.420 nan 0.000 0.263 235 P C -1.430 175.889 177.300 0.031 0.000 1.195 235 P CA 0.290 63.364 63.100 -0.043 0.000 0.762 235 P CB -0.035 31.632 31.700 -0.055 0.000 0.799 236 Y N 1.334 121.620 120.300 -0.023 0.000 2.686 236 Y HA 0.751 5.302 4.550 0.001 0.000 0.330 236 Y C -0.057 175.823 175.900 -0.033 0.000 1.082 236 Y CA -1.561 56.518 58.100 -0.035 0.000 1.158 236 Y CB 1.357 39.787 38.460 -0.050 0.000 1.333 236 Y HN 0.181 nan 8.280 nan 0.000 0.519 237 R N 0.855 121.466 120.500 0.186 0.000 2.637 237 R HA 0.856 5.196 4.340 0.001 0.000 0.291 237 R C -1.850 174.506 176.300 0.092 0.000 0.963 237 R CA -1.160 54.983 56.100 0.071 0.000 0.901 237 R CB 2.270 32.585 30.300 0.025 0.000 1.160 237 R HN 0.556 nan 8.270 nan 0.000 0.457 238 V N 2.192 122.154 119.914 0.080 0.000 2.924 238 V HA 0.138 4.258 4.120 0.001 0.000 0.300 238 V C -1.234 174.978 176.094 0.197 0.000 1.227 238 V CA -1.058 61.312 62.300 0.117 0.000 0.954 238 V CB 1.916 33.843 31.823 0.173 0.000 1.055 238 V HN 0.711 nan 8.190 nan 0.000 0.429 239 Y N 3.060 123.466 120.300 0.176 0.000 2.544 239 Y HA 0.241 4.792 4.550 0.001 0.000 0.330 239 Y C 0.485 176.507 175.900 0.202 0.000 1.136 239 Y CA 0.476 58.714 58.100 0.230 0.000 1.417 239 Y CB 0.580 39.214 38.460 0.290 0.000 1.229 239 Y HN 0.737 nan 8.280 nan 0.000 0.532 240 c N 6.300 124.873 118.600 -0.046 0.000 2.369 240 c HA 0.156 4.727 4.570 0.001 0.000 0.358 240 c C -0.070 174.043 174.090 0.037 0.000 1.274 240 c CA -0.864 55.435 56.329 -0.050 0.000 1.935 240 c CB 0.018 42.304 42.510 -0.373 0.000 2.431 240 c HN 0.696 nan 8.230 nan 0.000 0.545 241 D N 3.537 124.080 120.400 0.238 0.000 2.347 241 D HA 0.297 4.937 4.640 0.001 0.000 0.235 241 D C 0.356 176.781 176.300 0.207 0.000 1.149 241 D CA -0.171 53.993 54.000 0.273 0.000 0.850 241 D CB 0.702 41.672 40.800 0.285 0.000 1.061 241 D HN 0.386 nan 8.370 nan 0.000 0.487 242 M N 2.835 122.514 119.600 0.132 0.000 2.405 242 M HA 0.184 4.665 4.480 0.001 0.000 0.292 242 M C 0.229 176.590 176.300 0.102 0.000 1.111 242 M CA 0.040 55.388 55.300 0.080 0.000 0.979 242 M CB -0.330 32.275 32.600 0.008 0.000 1.426 242 M HN 0.297 nan 8.290 nan 0.000 0.509 243 N N 0.292 119.071 118.700 0.131 0.000 2.672 243 N HA 0.008 4.749 4.740 0.001 0.000 0.229 243 N C 0.625 176.198 175.510 0.106 0.000 1.043 243 N CA 0.279 53.389 53.050 0.100 0.000 0.932 243 N CB 0.372 38.908 38.487 0.081 0.000 1.500 243 N HN 0.232 nan 8.380 nan 0.000 0.445 244 T N 0.674 115.285 114.554 0.095 0.000 2.779 244 T HA 0.131 4.481 4.350 0.001 0.000 0.296 244 T C -0.289 174.486 174.700 0.125 0.000 0.938 244 T CA -0.168 61.945 62.100 0.021 0.000 1.119 244 T CB 0.502 69.297 68.868 -0.122 0.000 0.891 244 T HN 0.233 nan 8.240 nan 0.000 0.526 245 E N 2.918 123.196 120.200 0.130 0.000 2.252 245 E HA -0.240 4.110 4.350 0.001 0.000 0.199 245 E C -0.018 176.773 176.600 0.319 0.000 1.352 245 E CA 0.368 56.913 56.400 0.242 0.000 0.682 245 E CB -1.689 28.205 29.700 0.323 0.000 1.142 245 E HN 0.952 nan 8.360 nan 0.000 0.367 246 N N -1.948 116.855 118.700 0.172 0.000 2.741 246 N HA -0.253 4.488 4.740 0.001 0.000 0.251 246 N C 0.718 176.283 175.510 0.093 0.000 1.112 246 N CA 1.768 54.878 53.050 0.100 0.000 0.750 246 N CB -1.566 36.951 38.487 0.051 0.000 1.119 246 N HN 0.935 nan 8.380 nan 0.000 0.561 247 G N -0.735 108.186 108.800 0.202 0.000 2.633 247 G HA2 0.140 4.100 3.960 0.001 0.000 0.263 247 G HA3 0.140 4.100 3.960 0.001 0.000 0.263 247 G C 0.843 175.724 174.900 -0.032 0.000 1.310 247 G CA 1.278 46.486 45.100 0.180 0.000 0.914 247 G HN 1.470 nan 8.290 nan 0.000 0.569 248 G N -2.913 105.823 108.800 -0.108 0.000 2.157 248 G HA2 -0.192 3.768 3.960 0.001 0.000 0.248 248 G HA3 -0.192 3.768 3.960 0.001 0.000 0.248 248 G C 0.228 174.931 174.900 -0.329 0.000 0.979 248 G CA 0.951 45.885 45.100 -0.277 0.000 0.650 248 G HN 1.421 nan 8.290 nan 0.000 0.529 249 W N 1.451 122.738 121.300 -0.023 0.000 2.291 249 W HA 0.586 5.247 4.660 0.001 0.000 0.312 249 W C 0.466 176.994 176.519 0.016 0.000 1.061 249 W CA -0.605 56.741 57.345 0.000 0.000 1.296 249 W CB 1.235 30.696 29.460 0.002 0.000 1.223 249 W HN 0.035 nan 8.180 nan 0.000 0.421 250 T N 3.375 118.067 114.554 0.231 0.000 2.761 250 T HA 0.195 4.545 4.350 0.001 0.000 0.296 250 T C 0.123 174.967 174.700 0.240 0.000 0.934 250 T CA -0.483 61.731 62.100 0.191 0.000 1.091 250 T CB 0.598 69.543 68.868 0.128 0.000 0.896 250 T HN 0.036 nan 8.240 nan 0.000 0.515 251 V N 5.463 125.537 119.914 0.267 0.000 2.488 251 V HA 0.206 4.327 4.120 0.001 0.000 0.277 251 V C 1.124 177.318 176.094 0.167 0.000 1.046 251 V CA 0.103 62.523 62.300 0.199 0.000 0.986 251 V CB 0.811 32.772 31.823 0.229 0.000 0.989 251 V HN 0.896 nan 8.190 nan 0.000 0.475 252 I N 2.326 122.897 120.570 0.002 0.000 3.172 252 I HA 0.173 4.344 4.170 0.001 0.000 0.278 252 I C 0.811 176.758 176.117 -0.283 0.000 1.174 252 I CA 0.590 61.835 61.300 -0.092 0.000 1.445 252 I CB 0.542 38.502 38.000 -0.066 0.000 1.175 252 I HN 0.599 nan 8.210 nan 0.000 0.447 253 Q N 1.223 120.878 119.800 -0.243 0.000 2.391 253 Q HA 0.321 4.661 4.340 0.001 0.000 0.279 253 Q C -1.963 173.916 176.000 -0.201 0.000 1.028 253 Q CA -0.440 55.297 55.803 -0.110 0.000 0.836 253 Q CB 2.666 31.631 28.738 0.378 0.000 1.414 253 Q HN 0.141 nan 8.270 nan 0.000 0.397 254 N N 1.451 120.047 118.700 -0.173 0.000 2.493 254 N HA 0.438 5.178 4.740 0.001 0.000 0.279 254 N C -1.964 173.462 175.510 -0.139 0.000 1.082 254 N CA -0.340 52.584 53.050 -0.209 0.000 0.963 254 N CB 1.183 39.453 38.487 -0.363 0.000 1.627 254 N HN 0.465 nan 8.380 nan 0.000 0.499 255 R N 2.372 122.765 120.500 -0.179 0.000 2.532 255 R HA 0.408 4.748 4.340 0.001 0.000 0.297 255 R C -0.256 175.922 176.300 -0.203 0.000 0.984 255 R CA -0.433 55.525 56.100 -0.237 0.000 0.884 255 R CB 1.379 31.535 30.300 -0.242 0.000 1.182 255 R HN 0.874 nan 8.270 nan 0.000 0.442 256 Q N -0.475 119.164 119.800 -0.268 0.000 1.907 256 Q HA 0.151 4.491 4.340 0.001 0.000 0.195 256 Q C -0.751 175.116 176.000 -0.222 0.000 0.742 256 Q CA -0.203 55.477 55.803 -0.205 0.000 0.877 256 Q CB 0.916 29.564 28.738 -0.150 0.000 1.216 256 Q HN 0.555 nan 8.270 nan 0.000 0.417 257 D N -0.681 119.434 120.400 -0.474 0.000 2.970 257 D HA 0.236 4.877 4.640 0.001 0.000 0.344 257 D C 0.541 176.420 176.300 -0.702 0.000 1.365 257 D CA -0.042 53.785 54.000 -0.289 0.000 0.910 257 D CB -0.066 40.743 40.800 0.015 0.000 1.445 257 D HN -0.053 nan 8.370 nan 0.000 0.532 258 G N -0.699 108.058 108.800 -0.070 0.000 2.603 258 G HA2 -0.050 3.910 3.960 0.001 0.000 0.214 258 G HA3 -0.050 3.910 3.960 0.001 0.000 0.214 258 G C 1.230 176.127 174.900 -0.005 0.000 1.140 258 G CA 1.138 46.237 45.100 -0.002 0.000 0.800 258 G HN 0.685 nan 8.290 nan 0.000 0.533 259 S N -0.343 115.367 115.700 0.015 0.000 2.511 259 S HA -0.247 4.224 4.470 0.001 0.000 0.282 259 S C 0.822 175.477 174.600 0.092 0.000 1.179 259 S CA 1.570 59.802 58.200 0.054 0.000 1.125 259 S CB -0.774 62.455 63.200 0.050 0.000 1.035 259 S HN 0.234 nan 8.310 nan 0.000 0.452 260 V N 2.304 122.298 119.914 0.132 0.000 2.487 260 V HA 0.477 4.598 4.120 0.001 0.000 0.298 260 V C -0.509 175.766 176.094 0.302 0.000 1.028 260 V CA -0.908 61.537 62.300 0.241 0.000 0.860 260 V CB 1.683 33.757 31.823 0.418 0.000 0.991 260 V HN 0.318 nan 8.190 nan 0.000 0.427 261 D N 2.697 123.201 120.400 0.173 0.000 2.343 261 D HA 0.227 4.867 4.640 0.001 0.000 0.255 261 D C 0.079 176.441 176.300 0.104 0.000 1.187 261 D CA 0.111 54.190 54.000 0.131 0.000 0.875 261 D CB 0.929 41.737 40.800 0.014 0.000 1.136 261 D HN 0.354 nan 8.370 nan 0.000 0.469 262 F N 1.415 121.356 119.950 -0.016 0.000 2.695 262 F HA 0.307 4.835 4.527 0.001 0.000 0.303 262 F C 1.811 177.657 175.800 0.077 0.000 1.091 262 F CA -0.259 57.761 58.000 0.033 0.000 1.300 262 F CB 0.684 39.805 39.000 0.201 0.000 1.071 262 F HN 0.464 nan 8.300 nan 0.000 0.578 263 G N 1.961 110.868 108.800 0.179 0.000 3.064 263 G HA2 0.369 4.330 3.960 0.001 0.000 0.286 263 G HA3 0.369 4.330 3.960 0.001 0.000 0.286 263 G C 0.225 175.228 174.900 0.172 0.000 0.834 263 G CA -0.317 44.903 45.100 0.200 0.000 1.856 263 G HN 0.083 nan 8.290 nan 0.000 0.559 264 R N 0.686 121.296 120.500 0.183 0.000 2.902 264 R HA 0.448 4.788 4.340 0.001 0.000 0.258 264 R C 0.006 176.454 176.300 0.246 0.000 1.071 264 R CA -0.918 55.231 56.100 0.082 0.000 1.024 264 R CB 2.096 32.153 30.300 -0.405 0.000 1.184 264 R HN 0.259 nan 8.270 nan 0.000 0.492 265 K N 0.488 120.950 120.400 0.102 0.000 2.118 265 K HA 0.007 4.328 4.320 0.001 0.000 0.240 265 K C 0.901 177.614 176.600 0.189 0.000 1.035 265 K CA -0.452 55.825 56.287 -0.016 0.000 0.899 265 K CB 0.578 33.046 32.500 -0.053 0.000 1.085 265 K HN 0.523 nan 8.250 nan 0.000 0.498 266 W N 1.998 123.292 121.300 -0.011 0.000 2.311 266 W HA -0.327 4.334 4.660 0.000 0.000 0.326 266 W C 1.450 178.039 176.519 0.118 0.000 1.239 266 W CA 2.297 59.691 57.345 0.081 0.000 1.258 266 W CB -0.431 29.051 29.460 0.036 0.000 1.165 266 W HN 0.741 nan 8.180 nan 0.000 0.466 267 D N -0.159 120.444 120.400 0.339 0.000 2.126 267 D HA -0.205 4.436 4.640 0.001 0.000 0.190 267 D C -0.542 175.798 176.300 0.066 0.000 1.001 267 D CA 2.392 56.509 54.000 0.194 0.000 0.841 267 D CB -1.561 39.359 40.800 0.200 0.000 0.949 267 D HN 0.035 nan 8.370 nan 0.000 0.446 268 P HA -0.160 nan 4.420 nan 0.000 0.216 268 P C 1.204 178.592 177.300 0.148 0.000 1.157 268 P CA 1.297 64.451 63.100 0.090 0.000 0.880 268 P CB -0.285 31.424 31.700 0.014 0.000 0.791 269 Y N 0.004 120.337 120.300 0.054 0.000 2.333 269 Y HA -0.194 4.357 4.550 0.001 0.000 0.290 269 Y C 2.527 178.313 175.900 -0.190 0.000 1.144 269 Y CA 1.580 59.682 58.100 0.004 0.000 1.228 269 Y CB -0.477 37.837 38.460 -0.243 0.000 0.985 269 Y HN -0.050 nan 8.280 nan 0.000 0.542 270 K N -0.290 119.975 120.400 -0.225 0.000 2.116 270 K HA -0.145 4.175 4.320 0.001 0.000 0.203 270 K C 1.702 178.196 176.600 -0.176 0.000 1.052 270 K CA 1.231 57.315 56.287 -0.337 0.000 0.952 270 K CB 0.067 32.393 32.500 -0.291 0.000 0.729 270 K HN 0.212 nan 8.250 nan 0.000 0.446 271 Q N 0.125 119.874 119.800 -0.085 0.000 2.212 271 Q HA 0.133 4.473 4.340 0.001 0.000 0.199 271 Q C 0.729 176.653 176.000 -0.126 0.000 0.950 271 Q CA 1.000 56.752 55.803 -0.085 0.000 0.863 271 Q CB 0.525 29.246 28.738 -0.029 0.000 0.944 271 Q HN 0.493 nan 8.270 nan 0.000 0.465 272 G N 1.372 110.128 108.800 -0.073 0.000 2.663 272 G HA2 -0.018 3.942 3.960 0.001 0.000 0.686 272 G HA3 -0.018 3.942 3.960 0.001 0.000 0.686 272 G C -0.734 174.137 174.900 -0.047 0.000 1.246 272 G CA -0.386 44.617 45.100 -0.162 0.000 0.795 272 G HN 0.254 nan 8.290 nan 0.000 0.627 273 F N -1.543 118.360 119.950 -0.079 0.000 2.779 273 F HA 0.924 5.451 4.527 0.000 0.000 0.316 273 F C 0.869 176.637 175.800 -0.053 0.000 1.164 273 F CA 0.081 58.016 58.000 -0.109 0.000 0.924 273 F CB 0.784 39.660 39.000 -0.207 0.000 1.348 273 F HN 2.544 nan 8.300 nan 0.000 0.467 274 G N 1.237 110.236 108.800 0.333 0.000 2.527 274 G HA2 -0.046 3.914 3.960 0.001 0.000 0.227 274 G HA3 -0.046 3.914 3.960 0.001 0.000 0.227 274 G C -1.690 173.298 174.900 0.146 0.000 1.291 274 G CA -0.396 44.867 45.100 0.270 0.000 0.904 274 G HN 0.995 nan 8.290 nan 0.000 0.577 275 N N -0.018 118.780 118.700 0.163 0.000 2.342 275 N HA 0.493 5.234 4.740 0.001 0.000 0.293 275 N C 1.176 176.752 175.510 0.110 0.000 1.026 275 N CA -0.045 53.067 53.050 0.103 0.000 0.857 275 N CB 2.031 40.584 38.487 0.110 0.000 1.256 275 N HN 0.381 nan 8.380 nan 0.000 0.484 276 V N 0.608 120.503 119.914 -0.032 0.000 2.446 276 V HA 0.210 4.331 4.120 0.001 0.000 0.244 276 V C 0.858 177.034 176.094 0.135 0.000 1.039 276 V CA 1.308 63.509 62.300 -0.165 0.000 1.045 276 V CB -0.275 31.357 31.823 -0.319 0.000 0.681 276 V HN 0.814 nan 8.190 nan 0.000 0.459 277 A N -0.692 122.210 122.820 0.137 0.000 2.581 277 A HA 0.764 5.084 4.320 0.001 0.000 0.290 277 A C -0.423 177.241 177.584 0.134 0.000 1.119 277 A CA 0.272 52.430 52.037 0.202 0.000 0.670 277 A CB 1.624 20.827 19.000 0.338 0.000 1.280 277 A HN 0.318 nan 8.150 nan 0.000 0.425 278 T N -1.577 113.058 114.554 0.135 0.000 2.792 278 T HA 0.590 4.940 4.350 0.001 0.000 0.303 278 T C -0.846 173.902 174.700 0.080 0.000 1.310 278 T CA -0.848 61.305 62.100 0.088 0.000 1.007 278 T CB 0.816 69.723 68.868 0.065 0.000 1.335 278 T HN 0.592 nan 8.240 nan 0.000 0.504 279 N N 1.702 120.427 118.700 0.041 0.000 2.483 279 N HA 0.379 5.119 4.740 0.001 0.000 0.264 279 N C 0.142 175.652 175.510 -0.001 0.000 1.197 279 N CA 0.052 53.106 53.050 0.006 0.000 0.927 279 N CB 0.586 39.063 38.487 -0.017 0.000 1.065 279 N HN 0.760 nan 8.380 nan 0.000 0.461 280 T N -0.589 113.948 114.554 -0.030 0.000 2.899 280 T HA 0.093 4.444 4.350 0.001 0.000 0.295 280 T C -0.321 174.345 174.700 -0.056 0.000 1.033 280 T CA -0.945 61.136 62.100 -0.033 0.000 1.084 280 T CB 0.192 69.031 68.868 -0.049 0.000 0.979 280 T HN 0.617 nan 8.240 nan 0.000 0.532 281 D N 0.414 120.794 120.400 -0.034 0.000 7.216 281 D HA 0.055 4.695 4.640 0.001 0.000 0.166 281 D C 1.341 177.607 176.300 -0.056 0.000 1.310 281 D CA 0.827 54.806 54.000 -0.035 0.000 0.825 281 D CB -1.387 39.398 40.800 -0.025 0.000 1.567 281 D HN 1.126 nan 8.370 nan 0.000 0.908 282 G N 1.153 109.922 108.800 -0.051 0.000 2.212 282 G HA2 -0.366 3.594 3.960 0.001 0.000 0.267 282 G HA3 -0.366 3.594 3.960 0.001 0.000 0.267 282 G C 0.381 175.229 174.900 -0.087 0.000 1.002 282 G CA 0.568 45.634 45.100 -0.057 0.000 0.729 282 G HN 0.655 nan 8.290 nan 0.000 0.517 283 K N 0.079 120.400 120.400 -0.132 0.000 2.107 283 K HA 0.225 4.545 4.320 0.001 0.000 0.251 283 K C 1.446 177.915 176.600 -0.218 0.000 1.012 283 K CA -0.075 56.072 56.287 -0.233 0.000 0.920 283 K CB 0.434 32.693 32.500 -0.403 0.000 1.033 283 K HN 0.557 nan 8.250 nan 0.000 0.478 284 N N -0.065 118.480 118.700 -0.259 0.000 2.383 284 N HA -0.030 4.711 4.740 0.001 0.000 0.192 284 N C -0.149 175.349 175.510 -0.019 0.000 1.141 284 N CA -0.006 52.979 53.050 -0.110 0.000 0.851 284 N CB 0.036 38.505 38.487 -0.031 0.000 0.976 284 N HN 0.515 nan 8.380 nan 0.000 0.465 285 Y N -2.363 117.922 120.300 -0.025 0.000 2.974 285 Y HA 0.678 5.228 4.550 0.000 0.000 0.310 285 Y C -1.334 174.558 175.900 -0.013 0.000 1.551 285 Y CA -1.670 56.408 58.100 -0.037 0.000 1.084 285 Y CB 0.866 39.282 38.460 -0.073 0.000 1.446 285 Y HN -0.186 nan 8.280 nan 0.000 0.472 286 c N 1.645 120.434 118.600 0.315 0.000 2.386 286 c HA 0.598 5.169 4.570 0.001 0.000 0.318 286 c C 1.126 175.399 174.090 0.306 0.000 1.128 286 c CA 0.052 56.513 56.329 0.221 0.000 1.438 286 c CB 0.175 42.777 42.510 0.153 0.000 1.987 286 c HN 1.129 nan 8.230 nan 0.000 0.426 287 G N 1.732 110.734 108.800 0.337 0.000 2.656 287 G HA2 0.174 4.134 3.960 0.001 0.000 0.211 287 G HA3 0.174 4.134 3.960 0.001 0.000 0.211 287 G C 0.479 175.649 174.900 0.449 0.000 1.137 287 G CA 0.122 45.437 45.100 0.358 0.000 0.802 287 G HN 0.616 nan 8.290 nan 0.000 0.527 288 L N 3.397 124.797 121.223 0.295 0.000 2.418 288 L HA 0.246 4.586 4.340 0.001 0.000 0.274 288 L C -1.587 175.379 176.870 0.160 0.000 1.135 288 L CA -1.586 53.368 54.840 0.190 0.000 0.870 288 L CB 1.189 43.306 42.059 0.097 0.000 1.154 288 L HN 0.061 nan 8.230 nan 0.000 0.462 289 P HA 0.213 nan 4.420 nan 0.000 0.275 289 P C -0.376 176.856 177.300 -0.112 0.000 1.266 289 P CA -0.296 62.511 63.100 -0.489 0.000 0.793 289 P CB 1.046 32.018 31.700 -1.213 0.000 1.074 290 G N -0.659 108.159 108.800 0.031 0.000 2.730 290 G HA2 0.358 4.318 3.960 0.001 0.000 0.289 290 G HA3 0.358 4.318 3.960 0.001 0.000 0.289 290 G C -1.221 173.763 174.900 0.141 0.000 1.341 290 G CA -0.651 44.508 45.100 0.097 0.000 0.932 290 G HN 0.422 nan 8.290 nan 0.000 0.481 291 E N -0.025 120.256 120.200 0.135 0.000 2.290 291 E HA 0.427 4.777 4.350 0.001 0.000 0.277 291 E C -1.163 175.654 176.600 0.362 0.000 1.035 291 E CA 0.116 56.623 56.400 0.177 0.000 0.873 291 E CB 0.919 30.710 29.700 0.151 0.000 1.029 291 E HN 0.496 nan 8.360 nan 0.000 0.419 292 Y N 0.959 121.406 120.300 0.245 0.000 2.677 292 Y HA 0.450 5.001 4.550 0.001 0.000 0.334 292 Y C -1.926 174.010 175.900 0.059 0.000 1.196 292 Y CA -1.433 56.710 58.100 0.071 0.000 1.059 292 Y CB 0.986 39.428 38.460 -0.028 0.000 1.315 292 Y HN 0.562 nan 8.280 nan 0.000 0.455 293 W N 5.747 126.733 121.300 -0.525 0.000 2.587 293 W HA 0.634 5.295 4.660 0.001 0.000 0.324 293 W C -1.696 174.645 176.519 -0.297 0.000 1.040 293 W CA -1.029 55.964 57.345 -0.586 0.000 1.222 293 W CB 2.062 30.683 29.460 -1.398 0.000 1.381 293 W HN 0.822 nan 8.180 nan 0.000 0.483 294 L N 4.728 125.651 121.223 -0.500 0.000 2.466 294 L HA 0.570 4.910 4.340 0.001 0.000 0.257 294 L C 0.977 177.424 176.870 -0.705 0.000 1.189 294 L CA 0.371 54.965 54.840 -0.409 0.000 0.813 294 L CB 0.367 42.278 42.059 -0.246 0.000 1.118 294 L HN 0.569 nan 8.230 nan 0.000 0.471 295 G N 2.085 110.603 108.800 -0.470 0.000 2.474 295 G HA2 -0.042 3.918 3.960 0.001 0.000 0.233 295 G HA3 -0.042 3.918 3.960 0.001 0.000 0.233 295 G C 0.643 175.275 174.900 -0.448 0.000 1.278 295 G CA 0.299 45.167 45.100 -0.386 0.000 0.861 295 G HN 0.944 nan 8.290 nan 0.000 0.567 296 N N 0.641 119.103 118.700 -0.396 0.000 2.004 296 N HA -0.173 4.568 4.740 0.001 0.000 0.196 296 N C 1.884 177.147 175.510 -0.410 0.000 1.064 296 N CA 1.887 54.578 53.050 -0.598 0.000 0.855 296 N CB -0.078 37.552 38.487 -1.428 0.000 1.056 296 N HN 0.746 nan 8.380 nan 0.000 0.423 297 D N 0.646 120.889 120.400 -0.262 0.000 2.263 297 D HA -0.127 4.513 4.640 0.001 0.000 0.208 297 D C 1.337 177.609 176.300 -0.047 0.000 0.971 297 D CA 0.898 54.927 54.000 0.047 0.000 0.867 297 D CB -0.177 40.742 40.800 0.198 0.000 0.929 297 D HN 0.198 nan 8.370 nan 0.000 0.492 298 K N -0.048 120.255 120.400 -0.163 0.000 2.113 298 K HA -0.117 4.203 4.320 0.001 0.000 0.208 298 K C 1.903 178.436 176.600 -0.113 0.000 1.047 298 K CA 1.104 57.267 56.287 -0.206 0.000 0.928 298 K CB -0.113 32.132 32.500 -0.424 0.000 0.716 298 K HN 0.298 nan 8.250 nan 0.000 0.446 299 I N -0.087 120.402 120.570 -0.135 0.000 2.585 299 I HA -0.207 3.963 4.170 0.001 0.000 0.254 299 I C 2.480 178.585 176.117 -0.021 0.000 1.129 299 I CA 0.720 61.976 61.300 -0.073 0.000 1.455 299 I CB -0.107 37.827 38.000 -0.111 0.000 1.111 299 I HN 0.195 nan 8.210 nan 0.000 0.433 300 S N 0.559 116.261 115.700 0.004 0.000 2.355 300 S HA -0.267 4.203 4.470 0.001 0.000 0.222 300 S C 2.063 176.662 174.600 -0.002 0.000 1.031 300 S CA 1.082 59.294 58.200 0.019 0.000 0.993 300 S CB -0.503 62.775 63.200 0.130 0.000 0.859 300 S HN 0.426 nan 8.310 nan 0.000 0.453 301 Q N 1.123 120.936 119.800 0.021 0.000 2.170 301 Q HA -0.023 4.317 4.340 0.001 0.000 0.203 301 Q C 2.178 178.189 176.000 0.018 0.000 0.976 301 Q CA 1.250 57.066 55.803 0.021 0.000 0.858 301 Q CB -0.510 28.250 28.738 0.035 0.000 0.907 301 Q HN 0.694 nan 8.270 nan 0.000 0.433 302 L N 0.639 121.879 121.223 0.027 0.000 1.970 302 L HA -0.221 4.119 4.340 0.001 0.000 0.212 302 L C 2.774 179.647 176.870 0.004 0.000 1.071 302 L CA 2.198 57.060 54.840 0.036 0.000 0.751 302 L CB -0.823 41.274 42.059 0.064 0.000 0.889 302 L HN 0.391 nan 8.230 nan 0.000 0.432 303 T N -3.088 111.447 114.554 -0.032 0.000 2.867 303 T HA -0.218 4.133 4.350 0.001 0.000 0.268 303 T C 1.940 176.589 174.700 -0.085 0.000 1.057 303 T CA 0.845 62.894 62.100 -0.085 0.000 1.136 303 T CB -0.290 68.410 68.868 -0.280 0.000 0.874 303 T HN 0.230 nan 8.240 nan 0.000 0.466 304 R N -0.193 120.267 120.500 -0.066 0.000 2.299 304 R HA 0.328 4.668 4.340 0.001 0.000 0.197 304 R C 2.273 178.550 176.300 -0.038 0.000 0.971 304 R CA 0.174 56.241 56.100 -0.055 0.000 1.030 304 R CB -0.346 29.931 30.300 -0.038 0.000 0.932 304 R HN 0.453 nan 8.270 nan 0.000 0.477 305 M N -0.487 119.094 119.600 -0.032 0.000 2.195 305 M HA -0.141 4.340 4.480 0.001 0.000 0.260 305 M C 0.970 177.243 176.300 -0.046 0.000 1.066 305 M CA 1.603 56.884 55.300 -0.032 0.000 1.089 305 M CB 0.077 32.658 32.600 -0.032 0.000 1.377 305 M HN 0.272 nan 8.290 nan 0.000 0.411 306 G N -1.534 107.232 108.800 -0.057 0.000 2.320 306 G HA2 0.275 4.235 3.960 0.001 0.000 0.297 306 G HA3 0.275 4.235 3.960 0.001 0.000 0.297 306 G C -3.214 171.642 174.900 -0.074 0.000 1.344 306 G CA -1.268 43.791 45.100 -0.069 0.000 0.851 306 G HN -0.133 nan 8.290 nan 0.000 0.567 307 P HA 0.409 nan 4.420 nan 0.000 0.268 307 P C -0.500 176.793 177.300 -0.011 0.000 1.204 307 P CA 0.315 63.372 63.100 -0.072 0.000 0.768 307 P CB 1.034 32.682 31.700 -0.085 0.000 0.842 308 T N 1.910 116.472 114.554 0.013 0.000 3.031 308 T HA 0.292 4.643 4.350 0.001 0.000 0.305 308 T C -0.443 174.394 174.700 0.228 0.000 0.985 308 T CA -0.747 61.420 62.100 0.112 0.000 1.008 308 T CB 0.883 69.811 68.868 0.100 0.000 1.005 308 T HN 0.454 nan 8.240 nan 0.000 0.444 309 E N 3.024 123.394 120.200 0.284 0.000 2.266 309 E HA 0.651 5.001 4.350 0.001 0.000 0.277 309 E C -0.882 175.933 176.600 0.359 0.000 1.018 309 E CA -1.028 55.589 56.400 0.361 0.000 0.840 309 E CB 1.467 31.448 29.700 0.468 0.000 1.082 309 E HN 0.385 nan 8.360 nan 0.000 0.395 310 L N 3.970 125.346 121.223 0.255 0.000 2.333 310 L HA 0.430 4.770 4.340 0.001 0.000 0.280 310 L C -1.616 175.245 176.870 -0.016 0.000 1.004 310 L CA -0.980 53.855 54.840 -0.009 0.000 0.820 310 L CB 1.589 43.249 42.059 -0.665 0.000 1.247 310 L HN 0.703 nan 8.230 nan 0.000 0.416 311 L N 6.250 127.366 121.223 -0.178 0.000 2.329 311 L HA 0.712 5.052 4.340 0.001 0.000 0.279 311 L C -1.282 175.361 176.870 -0.379 0.000 1.014 311 L CA -0.169 54.380 54.840 -0.485 0.000 0.814 311 L CB 1.562 42.988 42.059 -1.054 0.000 1.257 311 L HN 0.604 nan 8.230 nan 0.000 0.424 312 I N 4.134 124.516 120.570 -0.313 0.000 2.418 312 I HA 0.438 4.608 4.170 0.001 0.000 0.287 312 I C -0.533 175.346 176.117 -0.397 0.000 1.008 312 I CA -0.361 60.758 61.300 -0.302 0.000 1.104 312 I CB 1.678 39.523 38.000 -0.258 0.000 1.264 312 I HN 0.582 nan 8.210 nan 0.000 0.438 313 E N 8.106 128.086 120.200 -0.367 0.000 2.165 313 E HA 0.540 4.890 4.350 0.001 0.000 0.266 313 E C -0.937 175.467 176.600 -0.327 0.000 0.889 313 E CA -0.770 55.410 56.400 -0.367 0.000 0.756 313 E CB 2.376 31.879 29.700 -0.330 0.000 1.131 313 E HN 0.530 nan 8.360 nan 0.000 0.411 314 M N 0.800 120.174 119.600 -0.377 0.000 2.465 314 M HA 0.581 5.061 4.480 0.001 0.000 0.316 314 M C -0.601 175.574 176.300 -0.209 0.000 1.121 314 M CA -0.759 54.384 55.300 -0.262 0.000 0.934 314 M CB 2.388 34.855 32.600 -0.223 0.000 1.692 314 M HN 0.363 nan 8.290 nan 0.000 0.444 315 E N 1.222 121.375 120.200 -0.079 0.000 2.303 315 E HA 0.521 4.871 4.350 0.001 0.000 0.254 315 E C -1.536 175.152 176.600 0.147 0.000 0.979 315 E CA -0.505 55.899 56.400 0.007 0.000 0.843 315 E CB 1.810 31.457 29.700 -0.088 0.000 1.245 315 E HN 0.867 nan 8.360 nan 0.000 0.413 316 D N -0.586 119.899 120.400 0.141 0.000 2.652 316 D HA 0.052 4.693 4.640 0.001 0.000 0.285 316 D C -0.079 176.211 176.300 -0.017 0.000 1.173 316 D CA -0.606 53.468 54.000 0.122 0.000 0.981 316 D CB -0.378 40.581 40.800 0.264 0.000 1.440 316 D HN 0.593 nan 8.370 nan 0.000 0.485 317 W N 0.150 121.550 121.300 0.167 0.000 2.611 317 W HA 0.111 4.771 4.660 0.001 0.000 0.251 317 W C 2.236 178.777 176.519 0.037 0.000 1.265 317 W CA 0.335 57.706 57.345 0.043 0.000 1.295 317 W CB 0.044 29.508 29.460 0.006 0.000 1.129 317 W HN 0.364 nan 8.180 nan 0.000 0.630 318 K N -0.536 119.981 120.400 0.196 0.000 2.242 318 K HA 0.220 4.540 4.320 0.001 0.000 0.200 318 K C 1.300 177.942 176.600 0.069 0.000 1.050 318 K CA 1.150 57.505 56.287 0.114 0.000 0.981 318 K CB 0.282 32.824 32.500 0.070 0.000 0.795 318 K HN -0.052 nan 8.250 nan 0.000 0.477 319 G N 1.669 110.502 108.800 0.056 0.000 2.247 319 G HA2 -0.102 3.858 3.960 0.001 0.000 0.111 319 G HA3 -0.102 3.858 3.960 0.001 0.000 0.111 319 G C -1.462 173.468 174.900 0.050 0.000 1.045 319 G CA -0.187 44.930 45.100 0.028 0.000 0.715 319 G HN 0.276 nan 8.290 nan 0.000 0.485 320 D N 0.252 120.717 120.400 0.109 0.000 2.342 320 D HA 0.777 5.417 4.640 0.001 0.000 0.243 320 D C 0.077 176.492 176.300 0.192 0.000 1.019 320 D CA -0.474 53.614 54.000 0.147 0.000 0.864 320 D CB 1.762 42.686 40.800 0.206 0.000 1.315 320 D HN 0.151 nan 8.370 nan 0.000 0.468 321 K N -0.322 120.106 120.400 0.047 0.000 2.400 321 K HA 0.837 5.158 4.320 0.001 0.000 0.246 321 K C -0.944 175.474 176.600 -0.304 0.000 0.995 321 K CA -1.084 55.124 56.287 -0.131 0.000 0.840 321 K CB 2.436 34.852 32.500 -0.140 0.000 1.293 321 K HN 0.383 nan 8.250 nan 0.000 0.445 322 V N -2.159 117.436 119.914 -0.531 0.000 2.852 322 V HA 0.510 4.631 4.120 0.001 0.000 0.300 322 V C -1.158 174.612 176.094 -0.539 0.000 1.205 322 V CA -1.176 60.769 62.300 -0.592 0.000 0.940 322 V CB 1.503 32.719 31.823 -1.011 0.000 1.047 322 V HN 0.631 nan 8.190 nan 0.000 0.429 323 K N 2.731 122.901 120.400 -0.385 0.000 2.098 323 K HA 0.900 5.220 4.320 0.001 0.000 0.257 323 K C -0.158 176.242 176.600 -0.333 0.000 0.999 323 K CA -0.135 55.940 56.287 -0.354 0.000 0.924 323 K CB 1.876 34.229 32.500 -0.245 0.000 1.028 323 K HN 1.159 nan 8.250 nan 0.000 0.466 324 A N 1.838 124.481 122.820 -0.295 0.000 2.343 324 A HA 0.351 4.672 4.320 0.001 0.000 0.308 324 A C -1.499 176.098 177.584 0.021 0.000 1.092 324 A CA -0.613 51.410 52.037 -0.023 0.000 0.751 324 A CB 0.828 19.898 19.000 0.118 0.000 1.203 324 A HN 0.705 nan 8.150 nan 0.000 0.452 325 H N 1.797 120.753 119.070 -0.189 0.000 2.589 325 H HA 0.508 5.064 4.556 0.000 0.000 0.335 325 H C -2.004 173.228 175.328 -0.161 0.000 1.019 325 H CA -0.303 55.660 56.048 -0.142 0.000 1.213 325 H CB 1.023 30.635 29.762 -0.251 0.000 1.472 325 H HN 0.604 nan 8.280 nan 0.000 0.508 326 Y N 2.619 123.053 120.300 0.223 0.000 2.338 326 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 326 Y C 1.410 177.460 175.900 0.249 0.000 0.965 326 Y CA -0.270 57.964 58.100 0.224 0.000 1.208 326 Y CB 2.113 40.673 38.460 0.167 0.000 1.132 326 Y HN 0.841 nan 8.280 nan 0.000 0.469 327 G N 2.357 111.337 108.800 0.300 0.000 2.440 327 G HA2 -0.014 3.947 3.960 0.001 0.000 0.218 327 G HA3 -0.014 3.947 3.960 0.001 0.000 0.218 327 G C 0.707 175.679 174.900 0.119 0.000 1.154 327 G CA 0.767 46.018 45.100 0.252 0.000 0.767 327 G HN 0.813 nan 8.290 nan 0.000 0.552 328 G N -1.228 107.641 108.800 0.116 0.000 2.416 328 G HA2 0.548 4.508 3.960 0.001 0.000 0.329 328 G HA3 0.548 4.508 3.960 0.001 0.000 0.329 328 G C -1.832 173.208 174.900 0.234 0.000 1.173 328 G CA -0.683 44.447 45.100 0.050 0.000 0.929 328 G HN 0.300 nan 8.290 nan 0.000 0.475 329 F N 1.359 121.298 119.950 -0.019 0.000 2.652 329 F HA 0.654 5.182 4.527 0.000 0.000 0.320 329 F C -0.732 175.036 175.800 -0.053 0.000 1.115 329 F CA -0.451 57.529 58.000 -0.035 0.000 1.053 329 F CB 1.936 40.938 39.000 0.003 0.000 1.297 329 F HN 0.869 nan 8.300 nan 0.000 0.471 330 T N 3.559 117.608 114.554 -0.841 0.000 3.047 330 T HA 0.724 5.074 4.350 0.001 0.000 0.340 330 T C -2.432 171.893 174.700 -0.625 0.000 1.421 330 T CA -0.624 61.072 62.100 -0.673 0.000 1.090 330 T CB 1.193 69.891 68.868 -0.284 0.000 1.292 330 T HN 0.661 nan 8.240 nan 0.000 0.480 331 V N 3.446 123.109 119.914 -0.417 0.000 2.735 331 V HA 0.600 4.721 4.120 0.001 0.000 0.310 331 V C -0.399 175.708 176.094 0.022 0.000 1.061 331 V CA -0.861 61.367 62.300 -0.120 0.000 0.913 331 V CB 2.084 33.920 31.823 0.022 0.000 1.005 331 V HN 0.957 nan 8.190 nan 0.000 0.428 332 Q N 2.144 122.019 119.800 0.125 0.000 2.222 332 Q HA 0.352 4.692 4.340 0.001 0.000 0.211 332 Q C -0.030 176.050 176.000 0.133 0.000 1.013 332 Q CA -0.511 55.351 55.803 0.099 0.000 0.993 332 Q CB 0.540 29.332 28.738 0.090 0.000 1.151 332 Q HN 0.921 nan 8.270 nan 0.000 0.544 333 N N -0.600 118.117 118.700 0.028 0.000 2.326 333 N HA -0.076 4.664 4.740 0.001 0.000 0.239 333 N C 0.615 175.870 175.510 -0.425 0.000 1.301 333 N CA -0.078 52.926 53.050 -0.077 0.000 0.909 333 N CB 0.441 38.909 38.487 -0.032 0.000 1.156 333 N HN 0.626 nan 8.380 nan 0.000 0.462 334 E N -0.174 119.662 120.200 -0.605 0.000 2.160 334 E HA -0.238 4.112 4.350 0.001 0.000 0.195 334 E C 1.673 178.140 176.600 -0.221 0.000 0.991 334 E CA 1.227 57.227 56.400 -0.666 0.000 0.810 334 E CB -0.289 29.337 29.700 -0.123 0.000 0.742 334 E HN 0.690 nan 8.360 nan 0.000 0.466 335 A N 1.498 124.241 122.820 -0.128 0.000 1.940 335 A HA -0.228 4.092 4.320 0.001 0.000 0.221 335 A C 1.569 179.125 177.584 -0.047 0.000 1.190 335 A CA 1.903 53.903 52.037 -0.062 0.000 0.647 335 A CB -0.428 18.552 19.000 -0.035 0.000 0.821 335 A HN 0.337 nan 8.150 nan 0.000 0.457 336 N N -0.571 118.105 118.700 -0.039 0.000 2.389 336 N HA 0.180 4.921 4.740 0.001 0.000 0.260 336 N C -0.862 174.748 175.510 0.167 0.000 1.191 336 N CA 0.126 53.220 53.050 0.074 0.000 0.885 336 N CB 0.494 39.060 38.487 0.132 0.000 1.162 336 N HN 0.457 nan 8.380 nan 0.000 0.512 337 K N 0.313 120.737 120.400 0.041 0.000 3.035 337 K HA -0.242 4.079 4.320 0.001 0.000 0.262 337 K C -0.853 175.993 176.600 0.411 0.000 1.024 337 K CA 0.367 56.813 56.287 0.265 0.000 0.748 337 K CB -2.083 30.587 32.500 0.284 0.000 1.247 337 K HN 0.336 nan 8.250 nan 0.000 0.482 338 Y N -2.125 118.376 120.300 0.336 0.000 3.491 338 Y HA -0.316 4.235 4.550 0.000 0.000 0.215 338 Y C 0.884 177.080 175.900 0.493 0.000 1.219 338 Y CA 1.249 59.530 58.100 0.301 0.000 1.485 338 Y CB -2.316 36.212 38.460 0.112 0.000 1.450 338 Y HN 0.546 nan 8.280 nan 0.000 0.603 339 Q N 0.784 120.869 119.800 0.476 0.000 2.368 339 Q HA 0.141 4.481 4.340 0.001 0.000 0.331 339 Q C 0.414 176.538 176.000 0.207 0.000 1.086 339 Q CA 0.330 56.295 55.803 0.270 0.000 1.031 339 Q CB 0.403 29.195 28.738 0.091 0.000 1.125 339 Q HN 0.595 nan 8.270 nan 0.000 0.389 340 I N 2.200 122.789 120.570 0.032 0.000 2.797 340 I HA 0.393 4.564 4.170 0.001 0.000 0.310 340 I C -0.803 175.172 176.117 -0.236 0.000 0.990 340 I CA -0.083 61.024 61.300 -0.323 0.000 1.228 340 I CB 1.619 39.023 38.000 -0.994 0.000 1.406 340 I HN 0.611 nan 8.210 nan 0.000 0.534 341 S N 5.786 121.345 115.700 -0.235 0.000 2.652 341 S HA 0.533 5.004 4.470 0.001 0.000 0.273 341 S C -1.188 173.378 174.600 -0.056 0.000 1.172 341 S CA -0.580 57.540 58.200 -0.133 0.000 1.009 341 S CB 0.833 63.975 63.200 -0.096 0.000 1.094 341 S HN 0.687 nan 8.310 nan 0.000 0.471 342 V N 2.860 122.778 119.914 0.006 0.000 2.919 342 V HA 0.981 5.102 4.120 0.001 0.000 0.316 342 V C -0.618 175.600 176.094 0.206 0.000 1.077 342 V CA -0.740 61.643 62.300 0.137 0.000 0.977 342 V CB 1.315 33.128 31.823 -0.017 0.000 1.039 342 V HN 1.096 nan 8.190 nan 0.000 0.441 343 N N 0.300 119.179 118.700 0.299 0.000 3.179 343 N HA 0.453 5.194 4.740 0.001 0.000 0.250 343 N C -1.250 174.395 175.510 0.224 0.000 1.507 343 N CA -1.099 52.094 53.050 0.239 0.000 0.883 343 N CB 0.979 39.532 38.487 0.110 0.000 1.435 343 N HN 0.717 nan 8.380 nan 0.000 0.532 344 K N -0.780 119.704 120.400 0.141 0.000 3.393 344 K HA -0.282 4.039 4.320 0.001 0.000 0.272 344 K C -1.369 175.270 176.600 0.065 0.000 1.004 344 K CA 0.400 56.741 56.287 0.091 0.000 0.764 344 K CB -1.635 30.899 32.500 0.056 0.000 1.373 344 K HN 0.545 nan 8.250 nan 0.000 0.458 345 Y N 1.846 122.077 120.300 -0.115 0.000 2.301 345 Y HA 0.336 4.887 4.550 0.001 0.000 0.328 345 Y C 0.532 176.307 175.900 -0.209 0.000 1.242 345 Y CA -0.273 57.613 58.100 -0.356 0.000 1.323 345 Y CB 0.807 38.922 38.460 -0.575 0.000 1.266 345 Y HN 0.328 nan 8.280 nan 0.000 0.527 346 R N 2.972 122.648 120.500 -1.374 0.000 2.766 346 R HA 0.809 5.150 4.340 0.001 0.000 0.270 346 R C -0.761 174.708 176.300 -1.386 0.000 1.035 346 R CA -0.554 54.824 56.100 -1.204 0.000 0.911 346 R CB 1.201 31.187 30.300 -0.524 0.000 1.243 346 R HN 1.349 nan 8.270 nan 0.000 0.460 347 G N -0.462 107.942 108.800 -0.659 0.000 2.498 347 G HA2 -0.142 3.818 3.960 0.001 0.000 0.651 347 G HA3 -0.142 3.818 3.960 0.001 0.000 0.651 347 G C 0.244 175.093 174.900 -0.086 0.000 1.284 347 G CA -0.050 44.857 45.100 -0.321 0.000 0.950 347 G HN 0.984 nan 8.290 nan 0.000 0.511 348 T N -2.316 112.193 114.554 -0.074 0.000 3.015 348 T HA 0.517 4.868 4.350 0.001 0.000 0.250 348 T C 2.526 177.193 174.700 -0.054 0.000 1.057 348 T CA 1.605 63.683 62.100 -0.037 0.000 1.066 348 T CB 0.248 69.059 68.868 -0.095 0.000 0.959 348 T HN 1.961 nan 8.240 nan 0.000 0.488 349 A N 1.970 124.698 122.820 -0.154 0.000 1.940 349 A HA 0.462 4.782 4.320 0.001 0.000 0.219 349 A C 1.615 179.334 177.584 0.225 0.000 1.176 349 A CA 0.943 52.797 52.037 -0.304 0.000 0.631 349 A CB -1.218 17.352 19.000 -0.717 0.000 0.814 349 A HN 1.674 nan 8.150 nan 0.000 0.446 350 G N -0.827 108.211 108.800 0.396 0.000 3.373 350 G HA2 -0.101 3.860 3.960 0.001 0.000 0.685 350 G HA3 -0.101 3.860 3.960 0.001 0.000 0.685 350 G C -0.431 174.698 174.900 0.381 0.000 1.166 350 G CA -0.093 45.231 45.100 0.374 0.000 1.063 350 G HN 0.764 nan 8.290 nan 0.000 0.481 351 N N 1.129 119.696 118.700 -0.223 0.000 2.348 351 N HA 0.253 4.993 4.740 0.001 0.000 0.286 351 N C 1.515 176.966 175.510 -0.098 0.000 1.371 351 N CA 1.012 53.735 53.050 -0.546 0.000 0.966 351 N CB 0.215 37.943 38.487 -1.265 0.000 1.356 351 N HN 0.971 nan 8.380 nan 0.000 0.490 352 A N 3.975 126.810 122.820 0.025 0.000 1.973 352 A HA 0.103 4.423 4.320 0.001 0.000 0.210 352 A C 1.884 179.496 177.584 0.048 0.000 1.200 352 A CA 0.112 52.049 52.037 -0.167 0.000 0.707 352 A CB -0.037 18.535 19.000 -0.714 0.000 0.862 352 A HN 0.652 nan 8.150 nan 0.000 0.461 353 L N -0.537 120.787 121.223 0.169 0.000 2.083 353 L HA -0.181 4.160 4.340 0.001 0.000 0.209 353 L C 2.766 179.742 176.870 0.177 0.000 1.083 353 L CA 1.285 56.230 54.840 0.174 0.000 0.752 353 L CB -0.585 41.411 42.059 -0.106 0.000 0.899 353 L HN 0.404 nan 8.230 nan 0.000 0.433 354 M N -0.691 119.034 119.600 0.209 0.000 2.171 354 M HA -0.074 4.406 4.480 0.001 0.000 0.260 354 M C 1.085 177.419 176.300 0.056 0.000 1.087 354 M CA 1.585 56.968 55.300 0.137 0.000 1.154 354 M CB -0.497 32.200 32.600 0.161 0.000 1.331 354 M HN 0.091 nan 8.290 nan 0.000 0.431 355 D N -0.134 120.277 120.400 0.018 0.000 2.369 355 D HA 0.308 4.948 4.640 0.001 0.000 0.211 355 D C 0.734 177.017 176.300 -0.028 0.000 1.077 355 D CA 0.609 54.600 54.000 -0.015 0.000 0.842 355 D CB 0.440 41.215 40.800 -0.041 0.000 0.947 355 D HN 0.482 nan 8.370 nan 0.000 0.509 356 G N 0.803 109.589 108.800 -0.024 0.000 2.855 356 G HA2 -0.048 3.912 3.960 0.001 0.000 0.352 356 G HA3 -0.048 3.912 3.960 0.001 0.000 0.352 356 G C 0.182 175.042 174.900 -0.067 0.000 1.415 356 G CA -0.618 44.453 45.100 -0.047 0.000 0.871 356 G HN 0.501 nan 8.290 nan 0.000 0.543 357 A N 0.034 122.805 122.820 -0.082 0.000 2.537 357 A HA 0.553 4.873 4.320 0.001 0.000 0.260 357 A C 1.776 179.328 177.584 -0.054 0.000 1.082 357 A CA 1.437 53.423 52.037 -0.084 0.000 0.765 357 A CB 0.051 18.985 19.000 -0.110 0.000 1.019 357 A HN 2.419 nan 8.150 nan 0.000 0.507 358 S N 1.919 117.602 115.700 -0.029 0.000 2.489 358 S HA -0.145 4.326 4.470 0.001 0.000 0.228 358 S C 1.484 176.082 174.600 -0.004 0.000 0.995 358 S CA 0.888 59.083 58.200 -0.008 0.000 0.934 358 S CB -0.144 63.067 63.200 0.017 0.000 0.771 358 S HN 0.862 nan 8.310 nan 0.000 0.522 359 Q N 0.660 120.455 119.800 -0.008 0.000 2.354 359 Q HA 0.252 4.593 4.340 0.001 0.000 0.203 359 Q C 0.837 176.824 176.000 -0.020 0.000 0.933 359 Q CA 0.069 55.868 55.803 -0.007 0.000 0.901 359 Q CB -0.489 28.250 28.738 0.001 0.000 1.007 359 Q HN 0.504 nan 8.270 nan 0.000 0.495 360 L N 0.992 122.193 121.223 -0.037 0.000 2.476 360 L HA 0.249 4.589 4.340 0.001 0.000 0.255 360 L C 0.505 177.354 176.870 -0.035 0.000 1.218 360 L CA -0.043 54.769 54.840 -0.046 0.000 0.819 360 L CB 0.355 42.372 42.059 -0.070 0.000 1.119 360 L HN 0.151 nan 8.230 nan 0.000 0.485 361 M N 0.052 119.631 119.600 -0.035 0.000 2.457 361 M HA 0.330 4.810 4.480 0.001 0.000 0.300 361 M C 0.604 176.887 176.300 -0.028 0.000 1.141 361 M CA -0.027 55.257 55.300 -0.027 0.000 0.901 361 M CB 1.466 34.054 32.600 -0.020 0.000 1.687 361 M HN 0.830 nan 8.290 nan 0.000 0.449 362 G N 2.645 111.431 108.800 -0.023 0.000 2.690 362 G HA2 -0.356 3.605 3.960 0.001 0.000 0.334 362 G HA3 -0.356 3.605 3.960 0.001 0.000 0.334 362 G C 0.841 175.726 174.900 -0.026 0.000 1.250 362 G CA 1.104 46.192 45.100 -0.020 0.000 0.994 362 G HN 0.869 nan 8.290 nan 0.000 0.549 363 E N 0.623 120.809 120.200 -0.024 0.000 2.085 363 E HA -0.185 4.165 4.350 0.001 0.000 0.194 363 E C 2.195 178.770 176.600 -0.041 0.000 0.994 363 E CA 1.540 57.924 56.400 -0.026 0.000 0.801 363 E CB -0.329 29.360 29.700 -0.018 0.000 0.743 363 E HN 0.559 nan 8.360 nan 0.000 0.453 364 N N 0.660 119.331 118.700 -0.049 0.000 2.381 364 N HA -0.151 4.590 4.740 0.001 0.000 0.182 364 N C 1.913 177.372 175.510 -0.084 0.000 1.025 364 N CA 0.784 53.791 53.050 -0.072 0.000 0.888 364 N CB -0.260 38.185 38.487 -0.070 0.000 0.965 364 N HN 0.303 nan 8.380 nan 0.000 0.438 365 R N 1.193 121.653 120.500 -0.067 0.000 2.055 365 R HA -0.050 4.290 4.340 0.001 0.000 0.226 365 R C 1.823 178.078 176.300 -0.074 0.000 1.135 365 R CA 1.660 57.718 56.100 -0.071 0.000 0.959 365 R CB -0.505 29.765 30.300 -0.051 0.000 0.854 365 R HN 0.150 nan 8.270 nan 0.000 0.431 366 T N -0.570 113.950 114.554 -0.056 0.000 3.227 366 T HA -0.025 4.325 4.350 0.001 0.000 0.257 366 T C 1.520 176.185 174.700 -0.058 0.000 1.162 366 T CA 0.594 62.664 62.100 -0.049 0.000 1.051 366 T CB -0.265 68.586 68.868 -0.029 0.000 0.953 366 T HN 0.476 nan 8.240 nan 0.000 0.535 367 M N 0.270 119.824 119.600 -0.076 0.000 2.475 367 M HA 0.360 4.841 4.480 0.001 0.000 0.261 367 M C 1.088 177.307 176.300 -0.135 0.000 1.177 367 M CA -0.015 55.231 55.300 -0.090 0.000 0.979 367 M CB -0.089 32.453 32.600 -0.097 0.000 1.482 367 M HN 0.195 nan 8.290 nan 0.000 0.484 368 T N -2.540 111.923 114.554 -0.151 0.000 3.043 368 T HA 0.420 4.770 4.350 0.001 0.000 0.272 368 T C 0.439 174.945 174.700 -0.324 0.000 0.990 368 T CA -0.420 61.555 62.100 -0.209 0.000 0.897 368 T CB 0.014 68.785 68.868 -0.163 0.000 1.111 368 T HN 0.394 nan 8.240 nan 0.000 0.529 369 I N 2.814 123.248 120.570 -0.227 0.000 2.496 369 I HA 0.182 4.353 4.170 0.001 0.000 0.285 369 I C 1.370 177.323 176.117 -0.272 0.000 1.080 369 I CA -0.392 60.800 61.300 -0.180 0.000 1.404 369 I CB 0.683 38.642 38.000 -0.069 0.000 1.403 369 I HN 0.289 nan 8.210 nan 0.000 0.539 370 H N 3.398 122.495 119.070 0.046 0.000 2.520 370 H HA 0.059 4.615 4.556 0.001 0.000 0.279 370 H C 0.761 176.054 175.328 -0.058 0.000 0.990 370 H CA -0.020 56.050 56.048 0.037 0.000 1.288 370 H CB 0.185 29.986 29.762 0.065 0.000 1.446 370 H HN 0.548 nan 8.280 nan 0.000 0.538 371 N N 1.180 119.903 118.700 0.038 0.000 2.365 371 N HA -0.079 4.661 4.740 0.001 0.000 0.265 371 N C 1.212 176.684 175.510 -0.063 0.000 1.288 371 N CA 1.419 54.452 53.050 -0.028 0.000 0.869 371 N CB 0.407 38.901 38.487 0.013 0.000 1.071 371 N HN 0.648 nan 8.380 nan 0.000 0.480 372 G N 2.904 111.633 108.800 -0.119 0.000 2.217 372 G HA2 -0.249 3.711 3.960 0.001 0.000 0.246 372 G HA3 -0.249 3.711 3.960 0.001 0.000 0.246 372 G C 0.470 175.190 174.900 -0.300 0.000 0.990 372 G CA 0.260 45.258 45.100 -0.170 0.000 0.627 372 G HN 0.519 nan 8.290 nan 0.000 0.522 373 M N 0.047 119.546 119.600 -0.168 0.000 2.103 373 M HA 0.624 5.104 4.480 0.001 0.000 0.291 373 M C 0.423 176.636 176.300 -0.145 0.000 1.216 373 M CA -0.503 54.720 55.300 -0.128 0.000 1.132 373 M CB -0.475 32.195 32.600 0.117 0.000 1.396 373 M HN 0.037 nan 8.290 nan 0.000 0.479 374 F N -0.346 119.780 119.950 0.293 0.000 2.480 374 F HA 0.416 4.943 4.527 0.000 0.000 0.329 374 F C -0.032 175.844 175.800 0.125 0.000 1.091 374 F CA -0.796 57.381 58.000 0.295 0.000 0.972 374 F CB 0.688 39.822 39.000 0.222 0.000 1.150 374 F HN 0.301 nan 8.300 nan 0.000 0.467 375 F N 2.296 122.240 119.950 -0.010 0.000 2.578 375 F HA 0.310 4.838 4.527 0.001 0.000 0.376 375 F C 0.124 175.936 175.800 0.020 0.000 1.085 375 F CA 0.347 58.068 58.000 -0.466 0.000 1.260 375 F CB 0.293 38.889 39.000 -0.674 0.000 1.095 375 F HN 0.415 nan 8.300 nan 0.000 0.573 376 S N 3.191 118.675 115.700 -0.359 0.000 2.538 376 S HA 0.664 5.134 4.470 0.001 0.000 0.288 376 S C -0.424 174.136 174.600 -0.068 0.000 1.108 376 S CA -0.810 57.423 58.200 0.056 0.000 0.971 376 S CB 1.731 65.026 63.200 0.160 0.000 1.041 376 S HN 0.761 nan 8.310 nan 0.000 0.483 377 T N -1.003 113.677 114.554 0.211 0.000 2.910 377 T HA 0.506 4.857 4.350 0.001 0.000 0.287 377 T C 0.781 175.577 174.700 0.159 0.000 1.050 377 T CA -0.900 61.282 62.100 0.137 0.000 1.011 377 T CB 0.413 69.383 68.868 0.170 0.000 1.195 377 T HN 0.655 nan 8.240 nan 0.000 0.540 378 Y N 0.469 120.852 120.300 0.137 0.000 2.293 378 Y HA 0.078 4.628 4.550 0.001 0.000 0.291 378 Y C 1.503 177.452 175.900 0.083 0.000 1.137 378 Y CA 1.179 59.338 58.100 0.099 0.000 1.202 378 Y CB -0.669 37.840 38.460 0.082 0.000 0.990 378 Y HN 0.620 nan 8.280 nan 0.000 0.537 379 D N 0.341 120.533 120.400 -0.347 0.000 2.370 379 D HA 0.103 4.743 4.640 0.001 0.000 0.230 379 D C -0.193 176.047 176.300 -0.100 0.000 1.143 379 D CA -0.046 53.844 54.000 -0.182 0.000 0.834 379 D CB -0.118 40.520 40.800 -0.270 0.000 0.944 379 D HN 0.288 nan 8.370 nan 0.000 0.504 380 R N 0.985 121.468 120.500 -0.029 0.000 3.190 380 R HA 0.106 4.446 4.340 0.001 0.000 0.244 380 R C -1.839 174.475 176.300 0.023 0.000 1.788 380 R CA -0.410 55.646 56.100 -0.074 0.000 1.160 380 R CB 0.148 30.352 30.300 -0.161 0.000 1.494 380 R HN -0.098 nan 8.270 nan 0.000 0.499 381 D N 1.652 122.051 120.400 -0.000 0.000 2.352 381 D HA 0.100 4.740 4.640 0.001 0.000 0.245 381 D C -0.480 175.842 176.300 0.036 0.000 1.224 381 D CA 0.110 54.139 54.000 0.048 0.000 0.879 381 D CB 0.757 41.570 40.800 0.022 0.000 1.057 381 D HN 0.371 nan 8.370 nan 0.000 0.491 382 N N 3.106 121.875 118.700 0.114 0.000 2.282 382 N HA 0.070 4.811 4.740 0.001 0.000 0.240 382 N C -0.435 175.222 175.510 0.244 0.000 1.182 382 N CA -0.389 52.735 53.050 0.123 0.000 0.874 382 N CB 0.318 38.915 38.487 0.183 0.000 1.126 382 N HN 0.560 nan 8.380 nan 0.000 0.516 383 D N -0.994 119.546 120.400 0.233 0.000 2.393 383 D HA 0.174 4.814 4.640 0.001 0.000 0.246 383 D C 1.372 177.837 176.300 0.275 0.000 1.275 383 D CA -0.392 53.783 54.000 0.291 0.000 0.979 383 D CB 0.317 41.303 40.800 0.310 0.000 1.101 383 D HN -0.019 nan 8.370 nan 0.000 0.505 384 G N -2.001 106.964 108.800 0.275 0.000 3.337 384 G HA2 0.047 4.008 3.960 0.001 0.000 0.246 384 G HA3 0.047 4.008 3.960 0.001 0.000 0.246 384 G C -0.884 174.183 174.900 0.278 0.000 1.131 384 G CA -0.583 44.657 45.100 0.233 0.000 0.773 384 G HN 0.404 nan 8.290 nan 0.000 0.544 385 W N 2.212 123.546 121.300 0.057 0.000 2.322 385 W HA 0.594 5.254 4.660 0.000 0.000 0.321 385 W C -0.812 175.722 176.519 0.025 0.000 0.991 385 W CA -2.166 55.197 57.345 0.031 0.000 1.448 385 W CB 0.130 29.601 29.460 0.019 0.000 1.239 385 W HN -0.204 nan 8.180 nan 0.000 0.399 386 L N 7.096 128.403 121.223 0.140 0.000 2.260 386 L HA 0.537 4.878 4.340 0.001 0.000 0.289 386 L C 0.176 176.980 176.870 -0.109 0.000 1.057 386 L CA -0.069 54.773 54.840 0.003 0.000 0.811 386 L CB 0.431 42.515 42.059 0.042 0.000 1.184 386 L HN 0.200 nan 8.230 nan 0.000 0.429 387 T N -0.900 113.534 114.554 -0.200 0.000 2.956 387 T HA 0.049 4.399 4.350 0.001 0.000 0.312 387 T C 0.636 175.232 174.700 -0.174 0.000 1.151 387 T CA -0.545 61.414 62.100 -0.235 0.000 1.024 387 T CB 1.984 70.586 68.868 -0.443 0.000 1.140 387 T HN 0.470 nan 8.240 nan 0.000 0.473 388 S N 0.895 116.520 115.700 -0.125 0.000 2.420 388 S HA -0.125 4.345 4.470 0.001 0.000 0.237 388 S C 0.749 175.281 174.600 -0.113 0.000 1.023 388 S CA 1.031 59.173 58.200 -0.097 0.000 0.991 388 S CB -0.395 62.763 63.200 -0.070 0.000 0.792 388 S HN 0.728 nan 8.310 nan 0.000 0.488 389 D N 1.077 121.382 120.400 -0.158 0.000 2.383 389 D HA 0.142 4.783 4.640 0.001 0.000 0.252 389 D C -1.436 174.767 176.300 -0.161 0.000 1.166 389 D CA -1.766 52.139 54.000 -0.158 0.000 0.879 389 D CB 1.540 42.218 40.800 -0.203 0.000 1.164 389 D HN 0.131 nan 8.370 nan 0.000 0.462 390 P HA -0.062 nan 4.420 nan 0.000 0.212 390 P C 1.153 178.397 177.300 -0.094 0.000 1.180 390 P CA 1.027 64.078 63.100 -0.082 0.000 0.906 390 P CB 0.224 31.897 31.700 -0.046 0.000 0.782 391 R N -0.476 119.974 120.500 -0.082 0.000 2.249 391 R HA -0.036 4.305 4.340 0.001 0.000 0.230 391 R C 0.638 176.866 176.300 -0.120 0.000 1.121 391 R CA 0.783 56.837 56.100 -0.076 0.000 0.997 391 R CB -0.264 30.017 30.300 -0.033 0.000 0.867 391 R HN 0.131 nan 8.270 nan 0.000 0.465 392 K N 1.902 122.169 120.400 -0.222 0.000 2.535 392 K HA 0.140 4.460 4.320 0.001 0.000 0.242 392 K C -0.607 175.658 176.600 -0.558 0.000 1.210 392 K CA 0.135 56.159 56.287 -0.439 0.000 1.178 392 K CB 0.808 32.883 32.500 -0.709 0.000 1.778 392 K HN 0.231 nan 8.250 nan 0.000 0.372 393 Q N -0.627 119.081 119.800 -0.154 0.000 2.345 393 Q HA 0.227 4.567 4.340 0.001 0.000 0.268 393 Q C 0.763 176.887 176.000 0.207 0.000 1.054 393 Q CA -0.733 55.084 55.803 0.023 0.000 0.835 393 Q CB 1.847 30.603 28.738 0.030 0.000 1.339 393 Q HN 0.258 nan 8.270 nan 0.000 0.447 394 c N 0.065 118.826 118.600 0.268 0.000 2.413 394 c HA -0.169 4.401 4.570 0.001 0.000 0.277 394 c C 2.791 176.780 174.090 -0.168 0.000 1.228 394 c CA 1.511 57.844 56.329 0.007 0.000 1.731 394 c CB -0.533 41.865 42.510 -0.187 0.000 2.042 394 c HN 1.019 nan 8.230 nan 0.000 0.468 395 S N 0.170 115.914 115.700 0.072 0.000 2.383 395 S HA -0.191 4.280 4.470 0.001 0.000 0.229 395 S C 2.010 176.699 174.600 0.148 0.000 1.030 395 S CA 1.459 59.810 58.200 0.252 0.000 1.002 395 S CB -0.270 63.148 63.200 0.362 0.000 0.829 395 S HN 0.520 nan 8.310 nan 0.000 0.467 396 K N 0.887 121.341 120.400 0.089 0.000 2.020 396 K HA -0.151 4.169 4.320 0.001 0.000 0.212 396 K C 2.123 178.612 176.600 -0.185 0.000 1.050 396 K CA 1.877 58.123 56.287 -0.069 0.000 0.929 396 K CB -0.489 31.927 32.500 -0.141 0.000 0.714 396 K HN 0.632 nan 8.250 nan 0.000 0.443 397 E N 0.487 120.610 120.200 -0.128 0.000 2.033 397 E HA -0.097 4.254 4.350 0.001 0.000 0.189 397 E C 0.549 177.220 176.600 0.118 0.000 0.979 397 E CA 0.714 57.100 56.400 -0.023 0.000 0.802 397 E CB 0.020 29.755 29.700 0.058 0.000 0.763 397 E HN 0.254 nan 8.360 nan 0.000 0.449 398 D N 0.273 120.676 120.400 0.005 0.000 2.690 398 D HA 0.107 4.747 4.640 0.001 0.000 0.236 398 D C 0.624 176.983 176.300 0.098 0.000 1.218 398 D CA 0.166 54.164 54.000 -0.004 0.000 0.829 398 D CB 0.103 40.760 40.800 -0.238 0.000 1.009 398 D HN 0.256 nan 8.370 nan 0.000 0.482 399 G N 0.603 109.485 108.800 0.136 0.000 2.393 399 G HA2 -0.180 3.780 3.960 0.001 0.000 0.304 399 G HA3 -0.180 3.780 3.960 0.001 0.000 0.304 399 G C 0.719 175.733 174.900 0.190 0.000 0.977 399 G CA 0.640 45.829 45.100 0.149 0.000 0.803 399 G HN 0.697 nan 8.290 nan 0.000 0.511 400 G N -2.577 106.368 108.800 0.242 0.000 2.523 400 G HA2 0.678 4.639 3.960 0.001 0.000 0.291 400 G HA3 0.678 4.639 3.960 0.001 0.000 0.291 400 G C -0.099 174.806 174.900 0.008 0.000 1.450 400 G CA 0.041 45.274 45.100 0.221 0.000 0.790 400 G HN 1.250 nan 8.290 nan 0.000 0.496 401 G N -0.631 107.930 108.800 -0.398 0.000 2.355 401 G HA2 0.513 4.474 3.960 0.001 0.000 0.276 401 G HA3 0.513 4.474 3.960 0.001 0.000 0.276 401 G C -0.595 173.559 174.900 -1.244 0.000 1.198 401 G CA -0.228 44.191 45.100 -1.136 0.000 0.876 401 G HN 0.675 nan 8.290 nan 0.000 0.478 402 W N 3.234 123.278 121.300 -2.095 0.000 3.153 402 W HA 0.258 4.918 4.660 0.000 0.000 0.316 402 W C -1.076 174.568 176.519 -1.458 0.000 1.255 402 W CA -1.432 54.865 57.345 -1.747 0.000 1.192 402 W CB 1.173 29.689 29.460 -1.573 0.000 1.400 402 W HN 0.465 nan 8.180 nan 0.000 0.568 403 W N 4.828 125.277 121.300 -1.417 0.000 1.319 403 W HA 0.052 4.712 4.660 0.000 0.000 0.506 403 W C -0.596 175.828 176.519 -0.158 0.000 0.626 403 W CA 0.094 57.054 57.345 -0.640 0.000 2.268 403 W CB -1.007 28.126 29.460 -0.545 0.000 1.536 403 W HN 0.069 nan 8.180 nan 0.000 0.199 404 Y N 1.437 121.827 120.300 0.151 0.000 2.314 404 Y HA 0.001 4.551 4.550 0.001 0.000 0.334 404 Y C 1.254 177.264 175.900 0.183 0.000 1.266 404 Y CA -0.092 58.175 58.100 0.278 0.000 1.391 404 Y CB 0.547 39.136 38.460 0.215 0.000 1.306 404 Y HN 0.143 nan 8.280 nan 0.000 0.558 405 N N 1.202 120.079 118.700 0.295 0.000 2.577 405 N HA 0.064 4.805 4.740 0.001 0.000 0.285 405 N C -0.700 174.842 175.510 0.054 0.000 1.658 405 N CA -0.212 52.922 53.050 0.139 0.000 0.865 405 N CB 0.129 38.626 38.487 0.016 0.000 1.419 405 N HN 0.654 nan 8.380 nan 0.000 0.495 406 R N -0.129 120.398 120.500 0.044 0.000 3.407 406 R HA -0.174 4.167 4.340 0.001 0.000 0.277 406 R C -0.750 175.357 176.300 -0.321 0.000 1.119 406 R CA 0.948 56.928 56.100 -0.200 0.000 0.750 406 R CB -2.006 28.209 30.300 -0.141 0.000 1.258 406 R HN 0.512 nan 8.270 nan 0.000 0.432 407 c N -1.522 116.936 118.600 -0.236 0.000 2.638 407 c HA 0.294 4.864 4.570 0.001 0.000 0.470 407 c C 0.325 174.548 174.090 0.223 0.000 1.382 407 c CA 0.558 56.855 56.329 -0.054 0.000 2.604 407 c CB 0.413 42.826 42.510 -0.163 0.000 2.937 407 c HN 0.747 nan 8.230 nan 0.000 0.556 408 H N -1.149 117.939 119.070 0.031 0.000 3.037 408 H HA 0.658 5.214 4.556 0.001 0.000 0.355 408 H C -0.028 175.366 175.328 0.109 0.000 1.263 408 H CA 0.134 56.322 56.048 0.234 0.000 1.129 408 H CB 1.219 31.263 29.762 0.471 0.000 1.861 408 H HN 0.074 nan 8.280 nan 0.000 0.546 409 A N 1.905 124.931 122.820 0.342 0.000 1.884 409 A HA 0.578 4.899 4.320 0.001 0.000 0.212 409 A C 1.079 178.720 177.584 0.096 0.000 1.265 409 A CA 0.878 52.953 52.037 0.064 0.000 0.626 409 A CB -0.563 18.427 19.000 -0.018 0.000 0.943 409 A HN 0.912 nan 8.150 nan 0.000 0.466 410 A N -0.024 122.832 122.820 0.060 0.000 2.306 410 A HA 0.598 4.918 4.320 0.001 0.000 0.314 410 A C -0.479 176.971 177.584 -0.222 0.000 1.164 410 A CA -0.349 51.552 52.037 -0.226 0.000 0.822 410 A CB 0.224 18.828 19.000 -0.659 0.000 1.130 410 A HN 0.398 nan 8.150 nan 0.000 0.496 411 N N 1.842 120.337 118.700 -0.342 0.000 2.685 411 N HA 0.371 5.112 4.740 0.001 0.000 0.252 411 N C -2.795 172.404 175.510 -0.519 0.000 1.261 411 N CA -1.372 51.244 53.050 -0.724 0.000 0.768 411 N CB 1.702 39.736 38.487 -0.754 0.000 1.304 411 N HN 0.140 nan 8.380 nan 0.000 0.536 412 P HA 0.228 nan 4.420 nan 0.000 0.255 412 P C 0.002 177.128 177.300 -0.289 0.000 1.248 412 P CA 0.373 63.269 63.100 -0.340 0.000 0.807 412 P CB 0.364 31.923 31.700 -0.234 0.000 1.150 413 N N -0.550 117.961 118.700 -0.316 0.000 2.203 413 N HA 0.096 4.837 4.740 0.001 0.000 0.207 413 N C 1.102 176.610 175.510 -0.004 0.000 1.130 413 N CA 0.137 53.175 53.050 -0.021 0.000 0.861 413 N CB 0.167 38.809 38.487 0.257 0.000 1.005 413 N HN 0.063 nan 8.380 nan 0.000 0.507 414 G N 0.680 109.410 108.800 -0.117 0.000 2.732 414 G HA2 0.035 3.996 3.960 0.001 0.000 0.244 414 G HA3 0.035 3.996 3.960 0.001 0.000 0.244 414 G C 0.448 175.300 174.900 -0.080 0.000 1.226 414 G CA -0.385 44.673 45.100 -0.071 0.000 0.860 414 G HN 0.094 nan 8.290 nan 0.000 0.583 415 R N -0.896 119.531 120.500 -0.122 0.000 2.694 415 R HA 0.024 4.365 4.340 0.001 0.000 0.268 415 R C -0.897 175.232 176.300 -0.285 0.000 1.061 415 R CA -0.209 55.755 56.100 -0.227 0.000 1.133 415 R CB 0.697 30.739 30.300 -0.430 0.000 1.020 415 R HN 0.578 nan 8.270 nan 0.000 0.475 416 Y N 2.230 122.334 120.300 -0.326 0.000 2.691 416 Y HA 0.124 4.674 4.550 0.001 0.000 0.338 416 Y C -0.687 175.113 175.900 -0.167 0.000 1.148 416 Y CA -0.495 57.502 58.100 -0.171 0.000 1.430 416 Y CB 0.046 38.496 38.460 -0.017 0.000 1.303 416 Y HN 0.367 nan 8.280 nan 0.000 0.499 417 Y N 4.331 124.436 120.300 -0.324 0.000 2.436 417 Y HA -0.030 4.521 4.550 0.001 0.000 0.343 417 Y C 0.266 175.900 175.900 -0.443 0.000 1.008 417 Y CA -0.636 57.266 58.100 -0.330 0.000 1.241 417 Y CB 0.156 38.325 38.460 -0.486 0.000 1.153 417 Y HN 0.564 nan 8.280 nan 0.000 0.521 418 W N 3.932 125.049 121.300 -0.305 0.000 2.181 418 W HA 0.305 4.965 4.660 0.000 0.000 0.335 418 W C 0.945 176.902 176.519 -0.937 0.000 1.310 418 W CA 1.053 58.068 57.345 -0.550 0.000 1.226 418 W CB 0.940 30.262 29.460 -0.229 0.000 1.155 418 W HN 0.839 nan 8.180 nan 0.000 0.565 419 G N 2.969 110.367 108.800 -2.337 0.000 2.196 419 G HA2 -0.281 3.679 3.960 0.001 0.000 0.268 419 G HA3 -0.281 3.679 3.960 0.001 0.000 0.268 419 G C 1.119 175.002 174.900 -1.695 0.000 0.975 419 G CA 1.112 45.136 45.100 -1.793 0.000 0.648 419 G HN 1.853 nan 8.290 nan 0.000 0.538 420 G N -1.291 106.439 108.800 -1.782 0.000 2.674 420 G HA2 -0.379 3.582 3.960 0.001 0.000 0.236 420 G HA3 -0.379 3.582 3.960 0.001 0.000 0.236 420 G C 0.521 175.007 174.900 -0.690 0.000 1.178 420 G CA 1.290 45.696 45.100 -1.157 0.000 0.721 420 G HN 1.194 nan 8.290 nan 0.000 0.515 421 Q N 0.790 120.381 119.800 -0.348 0.000 2.332 421 Q HA 0.541 4.881 4.340 0.001 0.000 0.263 421 Q C -0.131 175.912 176.000 0.072 0.000 0.979 421 Q CA 0.286 56.112 55.803 0.039 0.000 0.885 421 Q CB 1.073 29.859 28.738 0.080 0.000 1.218 421 Q HN 0.887 nan 8.270 nan 0.000 0.405 422 Y N -1.825 118.411 120.300 -0.105 0.000 2.670 422 Y HA 0.689 5.239 4.550 0.001 0.000 0.334 422 Y C -0.835 175.020 175.900 -0.076 0.000 1.185 422 Y CA -1.273 56.699 58.100 -0.214 0.000 1.053 422 Y CB 0.833 38.919 38.460 -0.623 0.000 1.298 422 Y HN 0.499 nan 8.280 nan 0.000 0.459 423 T N -1.833 112.573 114.554 -0.248 0.000 2.887 423 T HA 0.272 4.623 4.350 0.001 0.000 0.292 423 T C 0.411 174.854 174.700 -0.429 0.000 1.087 423 T CA -0.384 61.379 62.100 -0.562 0.000 1.009 423 T CB 1.261 69.872 68.868 -0.429 0.000 1.203 423 T HN 1.249 nan 8.240 nan 0.000 0.518 424 W N 1.783 122.644 121.300 -0.730 0.000 2.363 424 W HA -0.031 4.629 4.660 0.001 0.000 0.296 424 W C 0.077 176.588 176.519 -0.014 0.000 1.212 424 W CA 1.607 58.843 57.345 -0.181 0.000 1.260 424 W CB -0.984 28.369 29.460 -0.177 0.000 1.131 424 W HN 0.715 nan 8.180 nan 0.000 0.530 425 D N 1.131 120.731 120.400 -1.334 0.000 3.038 425 D HA 0.077 4.718 4.640 0.001 0.000 0.243 425 D C 0.986 176.964 176.300 -0.536 0.000 1.245 425 D CA 0.142 53.370 54.000 -1.287 0.000 0.871 425 D CB -0.748 39.098 40.800 -1.590 0.000 1.089 425 D HN 0.441 nan 8.370 nan 0.000 0.464 426 M N -2.145 117.296 119.600 -0.265 0.000 1.837 426 M HA 0.257 4.737 4.480 0.001 0.000 0.365 426 M C 0.595 176.949 176.300 0.090 0.000 0.826 426 M CA -0.414 54.837 55.300 -0.083 0.000 1.170 426 M CB 0.457 33.017 32.600 -0.066 0.000 2.310 426 M HN -0.001 nan 8.290 nan 0.000 0.814 427 A N 1.969 124.894 122.820 0.176 0.000 2.462 427 A HA 0.257 4.577 4.320 0.001 0.000 0.243 427 A C 1.117 178.795 177.584 0.157 0.000 1.076 427 A CA 0.030 52.253 52.037 0.310 0.000 0.773 427 A CB 0.518 19.794 19.000 0.459 0.000 1.010 427 A HN 0.435 nan 8.150 nan 0.000 0.493 428 K N 0.222 120.666 120.400 0.073 0.000 2.155 428 K HA -0.097 4.223 4.320 0.001 0.000 0.203 428 K C 0.315 176.701 176.600 -0.356 0.000 1.052 428 K CA 1.390 57.569 56.287 -0.181 0.000 0.948 428 K CB -0.081 32.241 32.500 -0.297 0.000 0.728 428 K HN 0.887 nan 8.250 nan 0.000 0.448 429 H N -1.596 117.574 119.070 0.167 0.000 2.512 429 H HA 0.191 4.747 4.556 0.000 0.000 0.276 429 H C 0.659 176.130 175.328 0.237 0.000 1.126 429 H CA 0.447 56.598 56.048 0.172 0.000 1.060 429 H CB 1.190 31.036 29.762 0.140 0.000 1.646 429 H HN 0.462 nan 8.280 nan 0.000 0.571 430 G N 2.094 111.109 108.800 0.359 0.000 2.166 430 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 430 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 430 G C 0.813 176.016 174.900 0.505 0.000 0.986 430 G CA 1.037 46.433 45.100 0.493 0.000 0.683 430 G HN 0.588 nan 8.290 nan 0.000 0.527 431 T N -2.342 112.449 114.554 0.395 0.000 2.898 431 T HA 0.553 4.903 4.350 0.001 0.000 0.283 431 T C 0.250 175.032 174.700 0.136 0.000 1.059 431 T CA 0.318 62.571 62.100 0.255 0.000 0.958 431 T CB 1.289 70.270 68.868 0.188 0.000 1.594 431 T HN 0.280 nan 8.240 nan 0.000 0.598 432 D N 0.457 120.806 120.400 -0.085 0.000 3.133 432 D HA 0.175 4.815 4.640 0.001 0.000 0.288 432 D C -0.464 175.949 176.300 0.188 0.000 1.346 432 D CA -0.675 53.208 54.000 -0.195 0.000 0.934 432 D CB -0.798 39.614 40.800 -0.647 0.000 1.042 432 D HN 0.585 nan 8.370 nan 0.000 0.506 433 D N 0.142 120.690 120.400 0.247 0.000 2.449 433 D HA 0.360 5.000 4.640 0.001 0.000 0.236 433 D C 0.913 177.331 176.300 0.196 0.000 1.149 433 D CA 0.117 54.225 54.000 0.180 0.000 0.878 433 D CB 0.764 41.679 40.800 0.192 0.000 1.198 433 D HN 0.448 nan 8.370 nan 0.000 0.446 434 G N -0.415 108.402 108.800 0.029 0.000 2.402 434 G HA2 0.087 4.047 3.960 0.001 0.000 0.666 434 G HA3 0.087 4.047 3.960 0.001 0.000 0.666 434 G C -0.610 174.286 174.900 -0.005 0.000 1.402 434 G CA -0.540 44.535 45.100 -0.042 0.000 0.920 434 G HN 0.679 nan 8.290 nan 0.000 0.651 435 V N 0.737 120.641 119.914 -0.017 0.000 2.278 435 V HA 0.237 4.357 4.120 0.001 0.000 0.235 435 V C 0.908 177.091 176.094 0.148 0.000 1.281 435 V CA -0.028 62.290 62.300 0.031 0.000 1.351 435 V CB -0.278 31.575 31.823 0.050 0.000 1.411 435 V HN 0.687 nan 8.190 nan 0.000 0.491 436 V N 3.518 123.530 119.914 0.164 0.000 2.398 436 V HA 0.321 4.441 4.120 0.001 0.000 0.286 436 V C -0.125 176.175 176.094 0.343 0.000 1.026 436 V CA -0.740 61.727 62.300 0.277 0.000 0.868 436 V CB 1.914 33.888 31.823 0.253 0.000 0.982 436 V HN 0.831 nan 8.190 nan 0.000 0.443 437 W N 5.903 127.336 121.300 0.221 0.000 2.316 437 W HA 0.259 4.919 4.660 0.001 0.000 0.308 437 W C 0.685 177.349 176.519 0.242 0.000 1.106 437 W CA -0.718 56.762 57.345 0.225 0.000 1.262 437 W CB 1.728 31.349 29.460 0.267 0.000 1.233 437 W HN 0.690 nan 8.180 nan 0.000 0.447 438 M N 4.271 123.863 119.600 -0.014 0.000 2.086 438 M HA -0.232 4.249 4.480 0.001 0.000 0.261 438 M C 1.693 178.048 176.300 0.091 0.000 1.067 438 M CA 1.964 57.270 55.300 0.009 0.000 1.116 438 M CB -0.437 32.099 32.600 -0.107 0.000 1.348 438 M HN 0.389 nan 8.290 nan 0.000 0.407 439 N N -1.358 117.374 118.700 0.054 0.000 2.519 439 N HA -0.196 4.545 4.740 0.001 0.000 0.186 439 N C 1.068 176.828 175.510 0.415 0.000 1.062 439 N CA 1.091 54.256 53.050 0.191 0.000 0.910 439 N CB -0.019 38.578 38.487 0.183 0.000 0.958 439 N HN 0.499 nan 8.380 nan 0.000 0.445 440 W N 1.023 122.493 121.300 0.283 0.000 3.008 440 W HA 0.221 4.881 4.660 0.001 0.000 0.259 440 W C 1.473 178.077 176.519 0.142 0.000 1.045 440 W CA 0.748 58.233 57.345 0.234 0.000 1.814 440 W CB 0.057 29.695 29.460 0.297 0.000 1.089 440 W HN -0.324 nan 8.180 nan 0.000 0.606 441 K N 0.443 120.945 120.400 0.170 0.000 2.358 441 K HA 0.356 4.676 4.320 0.001 0.000 0.200 441 K C 0.651 177.287 176.600 0.060 0.000 1.030 441 K CA 0.778 57.026 56.287 -0.065 0.000 1.097 441 K CB 0.493 32.980 32.500 -0.022 0.000 0.862 441 K HN 0.235 nan 8.250 nan 0.000 0.534 442 G N 1.062 109.926 108.800 0.107 0.000 2.782 442 G HA2 -0.273 3.687 3.960 0.001 0.000 0.228 442 G HA3 -0.273 3.687 3.960 0.001 0.000 0.228 442 G C 0.621 175.548 174.900 0.045 0.000 1.372 442 G CA -0.030 45.111 45.100 0.069 0.000 0.862 442 G HN 0.063 nan 8.290 nan 0.000 0.547 443 S N -0.776 114.860 115.700 -0.106 0.000 2.447 443 S HA -0.025 4.445 4.470 0.001 0.000 0.233 443 S C 1.006 175.299 174.600 -0.511 0.000 1.006 443 S CA 2.089 60.057 58.200 -0.387 0.000 0.957 443 S CB -0.146 62.600 63.200 -0.756 0.000 0.773 443 S HN 0.465 nan 8.310 nan 0.000 0.507 444 W N 0.595 121.853 121.300 -0.070 0.000 2.616 444 W HA 0.501 5.161 4.660 0.000 0.000 0.419 444 W C -0.410 176.094 176.519 -0.026 0.000 0.835 444 W CA -0.709 56.382 57.345 -0.422 0.000 2.483 444 W CB 0.188 29.406 29.460 -0.403 0.000 1.289 444 W HN 0.096 nan 8.180 nan 0.000 0.755 445 Y N 0.720 121.229 120.300 0.348 0.000 2.401 445 Y HA 0.450 5.001 4.550 0.000 0.000 0.330 445 Y C -0.603 175.544 175.900 0.411 0.000 1.071 445 Y CA -1.181 57.151 58.100 0.388 0.000 1.049 445 Y CB 1.707 40.267 38.460 0.167 0.000 1.239 445 Y HN -0.243 nan 8.280 nan 0.000 0.437 446 S N 7.446 123.088 115.700 -0.098 0.000 2.438 446 S HA 0.543 5.014 4.470 0.001 0.000 0.316 446 S C -0.377 174.208 174.600 -0.025 0.000 1.084 446 S CA -0.915 57.266 58.200 -0.031 0.000 1.107 446 S CB 0.133 63.236 63.200 -0.161 0.000 0.981 446 S HN 0.624 nan 8.310 nan 0.000 0.466 447 M N 3.781 123.461 119.600 0.133 0.000 2.228 447 M HA 0.178 4.658 4.480 0.001 0.000 0.303 447 M C 1.594 177.783 176.300 -0.185 0.000 1.099 447 M CA 0.385 55.749 55.300 0.106 0.000 1.171 447 M CB -0.271 32.419 32.600 0.149 0.000 1.412 447 M HN 0.839 nan 8.290 nan 0.000 0.447 448 R N 0.842 120.955 120.500 -0.645 0.000 2.057 448 R HA 0.041 4.381 4.340 0.001 0.000 0.224 448 R C 0.045 176.154 176.300 -0.320 0.000 1.136 448 R CA 1.068 56.515 56.100 -1.089 0.000 0.968 448 R CB 0.477 29.799 30.300 -1.630 0.000 0.863 448 R HN 0.490 nan 8.270 nan 0.000 0.433 449 K N 0.511 120.765 120.400 -0.243 0.000 2.203 449 K HA 0.365 4.686 4.320 0.001 0.000 0.251 449 K C -1.004 175.539 176.600 -0.094 0.000 0.944 449 K CA -0.796 55.404 56.287 -0.144 0.000 0.829 449 K CB 2.090 34.491 32.500 -0.165 0.000 1.125 449 K HN 0.024 nan 8.250 nan 0.000 0.430 450 M N 0.531 120.070 119.600 -0.102 0.000 2.449 450 M HA 0.230 4.710 4.480 0.001 0.000 0.291 450 M C -2.025 174.203 176.300 -0.120 0.000 1.148 450 M CA -0.022 55.217 55.300 -0.102 0.000 0.925 450 M CB 2.093 34.664 32.600 -0.048 0.000 1.767 450 M HN 0.726 nan 8.290 nan 0.000 0.503 451 S N 3.926 119.549 115.700 -0.128 0.000 2.552 451 S HA 0.913 5.384 4.470 0.001 0.000 0.272 451 S C -1.260 173.269 174.600 -0.117 0.000 1.150 451 S CA -1.072 57.050 58.200 -0.131 0.000 0.849 451 S CB 1.417 64.513 63.200 -0.175 0.000 1.113 451 S HN 0.872 nan 8.310 nan 0.000 0.458 452 M N 1.657 121.210 119.600 -0.080 0.000 2.619 452 M HA 0.720 5.200 4.480 0.001 0.000 0.297 452 M C -1.340 174.917 176.300 -0.071 0.000 1.229 452 M CA -0.612 54.645 55.300 -0.072 0.000 0.860 452 M CB 2.846 35.471 32.600 0.042 0.000 1.741 452 M HN 0.945 nan 8.290 nan 0.000 0.462 453 K N 1.562 121.928 120.400 -0.058 0.000 2.622 453 K HA 0.732 5.052 4.320 0.001 0.000 0.273 453 K C -1.675 175.068 176.600 0.238 0.000 0.957 453 K CA -0.960 55.378 56.287 0.085 0.000 0.861 453 K CB 1.781 34.324 32.500 0.072 0.000 1.405 453 K HN 0.823 nan 8.250 nan 0.000 0.406 454 I N -1.951 118.837 120.570 0.363 0.000 3.239 454 I HA 0.761 4.932 4.170 0.001 0.000 0.314 454 I C -1.095 175.151 176.117 0.215 0.000 1.126 454 I CA -1.179 60.337 61.300 0.361 0.000 0.973 454 I CB 2.507 40.685 38.000 0.297 0.000 1.252 454 I HN 0.885 nan 8.210 nan 0.000 0.463 455 R N 2.174 122.684 120.500 0.016 0.000 2.728 455 R HA 0.501 4.841 4.340 0.001 0.000 0.259 455 R C -3.235 173.004 176.300 -0.102 0.000 1.057 455 R CA -0.878 55.080 56.100 -0.236 0.000 0.908 455 R CB 2.547 32.330 30.300 -0.862 0.000 1.259 455 R HN 0.414 nan 8.270 nan 0.000 0.472 456 P HA 0.186 nan 4.420 nan 0.000 0.274 456 P C -0.564 176.678 177.300 -0.097 0.000 1.256 456 P CA -0.405 62.615 63.100 -0.133 0.000 0.795 456 P CB 0.360 31.889 31.700 -0.285 0.000 1.038 457 F N 1.036 120.796 119.950 -0.316 0.000 2.204 457 F HA 0.252 4.779 4.527 0.001 0.000 0.276 457 F C 0.331 176.118 175.800 -0.021 0.000 1.085 457 F CA 1.009 58.929 58.000 -0.134 0.000 1.160 457 F CB -0.289 38.661 39.000 -0.083 0.000 1.091 457 F HN 0.190 nan 8.300 nan 0.000 0.522 458 F N 0.000 119.920 119.950 -0.050 0.000 2.286 458 F HA 0.000 4.527 4.527 0.000 0.000 0.279 458 F CA 0.000 57.904 58.000 -0.159 0.000 1.383 458 F CB 0.000 38.888 39.000 -0.188 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574