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 1m9r_1_B DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFX XXXXXXXXXX DATA SEQUENCE XXXPEQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ PDPW 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 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.429 176.600 -0.286 0.000 0.988 67 K CA 0.000 56.096 56.287 -0.318 0.000 0.838 67 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 68 F N 2.079 122.031 119.950 0.004 0.000 2.404 68 F HA 0.428 4.949 4.527 -0.009 0.000 0.354 68 F C -1.807 174.076 175.800 0.137 0.000 1.122 68 F CA -2.054 55.974 58.000 0.046 0.000 1.080 68 F CB 2.025 41.037 39.000 0.019 0.000 1.131 68 F HN 0.303 nan 8.300 nan 0.000 0.471 69 P HA -0.014 nan 4.420 nan 0.000 0.262 69 P C -0.592 176.836 177.300 0.214 0.000 1.199 69 P CA -0.094 63.128 63.100 0.204 0.000 0.763 69 P CB 0.456 32.240 31.700 0.139 0.000 0.790 70 R N 3.519 124.111 120.500 0.154 0.000 2.248 70 R HA 0.299 4.633 4.340 -0.010 0.000 0.328 70 R C -1.077 175.171 176.300 -0.086 0.000 1.067 70 R CA -0.400 55.673 56.100 -0.045 0.000 0.924 70 R CB 0.259 30.563 30.300 0.006 0.000 1.013 70 R HN 0.212 nan 8.270 nan 0.000 0.454 71 V N 5.785 125.599 119.914 -0.167 0.000 2.347 71 V HA 0.285 4.399 4.120 -0.010 0.000 0.280 71 V C 0.013 176.005 176.094 -0.171 0.000 1.021 71 V CA -0.549 61.695 62.300 -0.094 0.000 0.847 71 V CB 1.169 32.970 31.823 -0.037 0.000 0.990 71 V HN 0.702 nan 8.190 nan 0.000 0.444 72 K N 4.107 124.407 120.400 -0.167 0.000 2.203 72 K HA 0.409 4.723 4.320 -0.010 0.000 0.251 72 K C -0.486 175.948 176.600 -0.277 0.000 0.944 72 K CA -0.738 55.353 56.287 -0.326 0.000 0.829 72 K CB 1.409 33.552 32.500 -0.595 0.000 1.125 72 K HN 0.676 nan 8.250 nan 0.000 0.430 73 N N 3.931 122.469 118.700 -0.270 0.000 2.469 73 N HA 0.093 4.827 4.740 -0.010 0.000 0.253 73 N C -0.330 175.090 175.510 -0.150 0.000 0.970 73 N CA -0.351 52.650 53.050 -0.081 0.000 0.940 73 N CB 0.477 38.957 38.487 -0.012 0.000 1.128 73 N HN 0.673 nan 8.380 nan 0.000 0.503 74 W N 2.138 123.513 121.300 0.125 0.000 2.961 74 W HA 0.066 4.720 4.660 -0.010 0.000 0.240 74 W C 2.008 178.585 176.519 0.097 0.000 1.305 74 W CA -0.134 57.280 57.345 0.116 0.000 1.465 74 W CB 0.364 29.910 29.460 0.144 0.000 1.135 74 W HN 0.669 nan 8.180 nan 0.000 0.688 75 E N -0.236 120.102 120.200 0.231 0.000 2.057 75 E HA -0.107 4.237 4.350 -0.010 0.000 0.190 75 E C 1.743 178.372 176.600 0.049 0.000 0.969 75 E CA 1.100 57.553 56.400 0.089 0.000 0.812 75 E CB -0.095 29.621 29.700 0.026 0.000 0.777 75 E HN 0.072 nan 8.360 nan 0.000 0.455 76 V N -0.339 119.595 119.914 0.033 0.000 3.307 76 V HA 0.197 4.311 4.120 -0.010 0.000 0.253 76 V C 1.498 177.575 176.094 -0.027 0.000 1.149 76 V CA 0.965 63.267 62.300 0.003 0.000 1.112 76 V CB 0.603 32.426 31.823 0.000 0.000 0.777 76 V HN 0.637 nan 8.190 nan 0.000 0.464 77 G N 1.196 109.954 108.800 -0.069 0.000 2.176 77 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.253 77 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.253 77 G C 0.477 175.274 174.900 -0.172 0.000 0.979 77 G CA 0.451 45.463 45.100 -0.147 0.000 0.641 77 G HN 0.855 nan 8.290 nan 0.000 0.530 78 S N 0.174 115.795 115.700 -0.132 0.000 2.573 78 S HA 0.654 5.117 4.470 -0.010 0.000 0.277 78 S C 0.259 174.751 174.600 -0.181 0.000 1.346 78 S CA -0.182 57.944 58.200 -0.123 0.000 1.034 78 S CB 1.384 64.535 63.200 -0.081 0.000 0.879 78 S HN 0.612 nan 8.310 nan 0.000 0.528 79 I N 2.330 122.795 120.570 -0.176 0.000 2.582 79 I HA 0.546 4.710 4.170 -0.010 0.000 0.292 79 I C 0.331 176.292 176.117 -0.260 0.000 1.066 79 I CA -0.219 60.930 61.300 -0.252 0.000 1.053 79 I CB 1.668 39.510 38.000 -0.262 0.000 1.241 79 I HN 1.083 nan 8.210 nan 0.000 0.421 80 T N 2.037 116.378 114.554 -0.356 0.000 2.812 80 T HA 0.728 5.072 4.350 -0.010 0.000 0.294 80 T C -1.398 172.991 174.700 -0.518 0.000 1.159 80 T CA -0.681 61.239 62.100 -0.301 0.000 1.008 80 T CB 2.064 70.850 68.868 -0.138 0.000 1.289 80 T HN 0.284 nan 8.240 nan 0.000 0.514 81 Y N -0.107 120.165 120.300 -0.047 0.000 2.425 81 Y HA 0.487 5.030 4.550 -0.011 0.000 0.344 81 Y C -0.219 175.629 175.900 -0.086 0.000 0.969 81 Y CA -0.992 57.084 58.100 -0.041 0.000 1.052 81 Y CB 1.939 40.371 38.460 -0.047 0.000 1.215 81 Y HN 0.717 nan 8.280 nan 0.000 0.451 82 D N 2.097 122.553 120.400 0.093 0.000 2.411 82 D HA 0.084 4.718 4.640 -0.010 0.000 0.225 82 D C 0.613 176.881 176.300 -0.053 0.000 1.156 82 D CA 0.088 54.102 54.000 0.024 0.000 0.874 82 D CB 1.201 42.044 40.800 0.072 0.000 1.034 82 D HN 0.819 nan 8.370 nan 0.000 0.502 83 T N 0.985 115.412 114.554 -0.211 0.000 3.060 83 T HA -0.033 4.311 4.350 -0.010 0.000 0.249 83 T C 1.716 176.326 174.700 -0.150 0.000 1.079 83 T CA -0.223 61.649 62.100 -0.379 0.000 1.013 83 T CB 0.200 68.659 68.868 -0.682 0.000 0.975 83 T HN 0.255 nan 8.240 nan 0.000 0.518 84 L N 2.684 123.842 121.223 -0.109 0.000 2.179 84 L HA 0.162 4.496 4.340 -0.010 0.000 0.208 84 L C 2.529 179.272 176.870 -0.212 0.000 1.096 84 L CA 1.623 56.422 54.840 -0.068 0.000 0.779 84 L CB -0.662 41.426 42.059 0.048 0.000 0.922 84 L HN 0.422 nan 8.230 nan 0.000 0.443 85 S N -0.517 114.886 115.700 -0.495 0.000 2.399 85 S HA -0.126 4.337 4.470 -0.010 0.000 0.231 85 S C 2.130 176.497 174.600 -0.387 0.000 1.022 85 S CA 0.802 58.412 58.200 -0.983 0.000 0.983 85 S CB -0.929 61.719 63.200 -0.920 0.000 0.803 85 S HN 0.483 nan 8.310 nan 0.000 0.480 86 A N 2.072 124.809 122.820 -0.137 0.000 1.902 86 A HA -0.108 4.206 4.320 -0.010 0.000 0.217 86 A C 2.191 179.765 177.584 -0.016 0.000 1.181 86 A CA 1.376 53.402 52.037 -0.019 0.000 0.623 86 A CB -0.826 18.239 19.000 0.108 0.000 0.818 86 A HN 0.680 nan 8.150 nan 0.000 0.443 87 Q N 0.101 119.891 119.800 -0.016 0.000 2.491 87 Q HA 0.273 4.606 4.340 -0.010 0.000 0.214 87 Q C 0.494 176.513 176.000 0.033 0.000 0.970 87 Q CA 0.020 55.833 55.803 0.016 0.000 0.960 87 Q CB -0.488 28.262 28.738 0.022 0.000 0.996 87 Q HN 0.612 nan 8.270 nan 0.000 0.524 88 A N 0.912 123.740 122.820 0.013 0.000 2.450 88 A HA 0.070 4.384 4.320 -0.010 0.000 0.255 88 A C 0.533 178.189 177.584 0.120 0.000 1.096 88 A CA -0.315 51.780 52.037 0.095 0.000 0.778 88 A CB 0.545 19.605 19.000 0.099 0.000 1.031 88 A HN 0.285 nan 8.150 nan 0.000 0.494 89 Q N 1.489 121.390 119.800 0.169 0.000 1.638 89 Q HA -0.049 4.285 4.340 -0.010 0.000 0.436 89 Q C 0.377 176.481 176.000 0.173 0.000 0.941 89 Q CA 0.703 56.608 55.803 0.169 0.000 0.899 89 Q CB -0.329 28.528 28.738 0.200 0.000 0.930 89 Q HN 0.875 nan 8.270 nan 0.000 0.401 90 Q N 1.232 121.170 119.800 0.230 0.000 2.624 90 Q HA -0.018 4.315 4.340 -0.010 0.000 0.256 90 Q C -0.932 175.123 176.000 0.091 0.000 1.119 90 Q CA 0.200 56.063 55.803 0.101 0.000 0.995 90 Q CB 0.239 28.925 28.738 -0.086 0.000 1.318 90 Q HN 0.205 nan 8.270 nan 0.000 0.534 91 D N -0.678 119.732 120.400 0.016 0.000 2.228 91 D HA 0.485 5.119 4.640 -0.010 0.000 0.247 91 D C -0.155 176.150 176.300 0.008 0.000 0.995 91 D CA -0.296 53.723 54.000 0.032 0.000 0.903 91 D CB 1.490 42.303 40.800 0.022 0.000 1.205 91 D HN 0.579 nan 8.370 nan 0.000 0.459 92 G N 0.004 108.833 108.800 0.047 0.000 2.568 92 G HA2 0.422 4.375 3.960 -0.010 0.000 0.293 92 G HA3 0.422 4.375 3.960 -0.010 0.000 0.293 92 G C -1.419 173.504 174.900 0.038 0.000 1.347 92 G CA -0.709 44.418 45.100 0.046 0.000 1.039 92 G HN 0.378 nan 8.290 nan 0.000 0.523 93 P HA 0.130 nan 4.420 nan 0.000 0.240 93 P C 0.345 177.674 177.300 0.049 0.000 1.190 93 P CA 0.029 63.157 63.100 0.047 0.000 0.781 93 P CB 0.127 31.863 31.700 0.060 0.000 0.931 94 C N 1.093 120.427 119.300 0.057 0.000 2.604 94 C HA 0.542 4.996 4.460 -0.010 0.000 0.396 94 C C 1.069 176.085 174.990 0.043 0.000 1.282 94 C CA 0.209 59.258 59.018 0.053 0.000 2.292 94 C CB 0.611 28.390 27.740 0.064 0.000 2.633 94 C HN 0.437 nan 8.230 nan 0.000 0.620 95 T N -0.885 113.690 114.554 0.035 0.000 2.843 95 T HA 0.412 4.755 4.350 -0.010 0.000 0.302 95 T C -2.517 172.197 174.700 0.025 0.000 1.232 95 T CA -1.084 61.032 62.100 0.028 0.000 1.009 95 T CB 1.400 70.281 68.868 0.022 0.000 1.254 95 T HN 0.256 nan 8.240 nan 0.000 0.504 96 P HA 0.067 nan 4.420 nan 0.000 0.222 96 P C 1.454 178.762 177.300 0.014 0.000 1.147 96 P CA 0.519 63.629 63.100 0.017 0.000 0.790 96 P CB 0.154 31.862 31.700 0.013 0.000 0.780 97 R N -0.165 120.343 120.500 0.014 0.000 2.062 97 R HA -0.032 4.302 4.340 -0.010 0.000 0.226 97 R C 0.671 176.978 176.300 0.013 0.000 1.125 97 R CA 0.950 57.057 56.100 0.012 0.000 0.966 97 R CB 0.206 30.512 30.300 0.011 0.000 0.861 97 R HN 0.066 nan 8.270 nan 0.000 0.433 98 R N -0.340 120.170 120.500 0.017 0.000 2.680 98 R HA 0.197 4.531 4.340 -0.010 0.000 0.269 98 R C -1.803 174.512 176.300 0.025 0.000 1.026 98 R CA -0.746 55.364 56.100 0.018 0.000 0.889 98 R CB 0.348 30.658 30.300 0.017 0.000 1.241 98 R HN 0.102 nan 8.270 nan 0.000 0.463 99 C N 3.710 123.026 119.300 0.026 0.000 2.295 99 C HA 0.587 5.041 4.460 -0.010 0.000 0.331 99 C C 0.812 175.828 174.990 0.044 0.000 1.280 99 C CA -0.705 58.334 59.018 0.036 0.000 1.746 99 C CB -0.671 27.087 27.740 0.030 0.000 2.328 99 C HN 0.788 nan 8.230 nan 0.000 0.521 100 L N 5.451 126.710 121.223 0.059 0.000 2.910 100 L HA 0.284 4.618 4.340 -0.010 0.000 0.252 100 L C 2.198 179.130 176.870 0.103 0.000 1.195 100 L CA 0.333 55.216 54.840 0.071 0.000 1.003 100 L CB -0.196 41.903 42.059 0.066 0.000 1.328 100 L HN 0.992 nan 8.230 nan 0.000 0.540 101 G N 0.697 109.563 108.800 0.110 0.000 2.516 101 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.221 101 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.221 101 G C 1.561 176.603 174.900 0.237 0.000 1.107 101 G CA 1.274 46.467 45.100 0.155 0.000 0.747 101 G HN 0.526 nan 8.290 nan 0.000 0.567 102 S N -0.794 115.025 115.700 0.200 0.000 2.558 102 S HA 0.325 4.789 4.470 -0.010 0.000 0.217 102 S C 0.615 175.367 174.600 0.254 0.000 0.975 102 S CA -0.458 57.883 58.200 0.234 0.000 0.912 102 S CB 0.107 63.376 63.200 0.114 0.000 0.776 102 S HN -0.004 nan 8.310 nan 0.000 0.526 103 L N 2.555 123.903 121.223 0.208 0.000 2.360 103 L HA 0.241 4.575 4.340 -0.010 0.000 0.276 103 L C 1.351 178.358 176.870 0.229 0.000 1.121 103 L CA 0.109 55.049 54.840 0.166 0.000 0.845 103 L CB 0.750 42.879 42.059 0.116 0.000 1.143 103 L HN -0.006 nan 8.230 nan 0.000 0.452 104 V N 3.934 123.939 119.914 0.152 0.000 2.490 104 V HA -0.164 3.950 4.120 -0.010 0.000 0.250 104 V C 0.830 176.926 176.094 0.003 0.000 1.061 104 V CA 1.571 63.908 62.300 0.061 0.000 1.064 104 V CB -0.668 30.980 31.823 -0.291 0.000 0.670 104 V HN 0.490 nan 8.190 nan 0.000 0.461 121 E N 0.396 120.607 120.200 0.018 0.000 2.077 121 E HA -0.217 4.126 4.350 -0.010 0.000 0.193 121 E C 1.997 178.611 176.600 0.023 0.000 0.989 121 E CA 2.466 58.876 56.400 0.017 0.000 0.800 121 E CB -0.669 29.039 29.700 0.013 0.000 0.746 121 E HN 0.567 nan 8.360 nan 0.000 0.452 122 Q N -0.285 119.531 119.800 0.027 0.000 2.020 122 Q HA -0.082 4.252 4.340 -0.010 0.000 0.202 122 Q C 2.172 178.201 176.000 0.049 0.000 0.982 122 Q CA 1.877 57.700 55.803 0.034 0.000 0.838 122 Q CB -0.544 28.211 28.738 0.028 0.000 0.899 122 Q HN 0.523 nan 8.270 nan 0.000 0.423 123 L N -0.048 121.207 121.223 0.054 0.000 2.013 123 L HA -0.145 4.189 4.340 -0.010 0.000 0.212 123 L C 2.088 179.003 176.870 0.076 0.000 1.073 123 L CA 1.833 56.722 54.840 0.081 0.000 0.753 123 L CB -0.777 41.338 42.059 0.093 0.000 0.890 123 L HN 0.440 nan 8.230 nan 0.000 0.432 124 L N -1.207 120.039 121.223 0.039 0.000 2.131 124 L HA -0.206 4.128 4.340 -0.010 0.000 0.210 124 L C 2.687 179.570 176.870 0.021 0.000 1.092 124 L CA 1.451 56.294 54.840 0.004 0.000 0.759 124 L CB -0.654 41.401 42.059 -0.006 0.000 0.903 124 L HN 0.397 nan 8.230 nan 0.000 0.435 125 S N -0.718 115.006 115.700 0.039 0.000 2.383 125 S HA -0.212 4.252 4.470 -0.010 0.000 0.227 125 S C 1.935 176.582 174.600 0.079 0.000 1.026 125 S CA 1.323 59.553 58.200 0.050 0.000 0.981 125 S CB 0.032 63.260 63.200 0.047 0.000 0.818 125 S HN 0.449 nan 8.310 nan 0.000 0.472 126 Q N 0.028 119.886 119.800 0.097 0.000 2.096 126 Q HA 0.101 4.435 4.340 -0.010 0.000 0.197 126 Q C 2.508 178.618 176.000 0.185 0.000 0.964 126 Q CA 1.193 57.078 55.803 0.137 0.000 0.838 126 Q CB -0.315 28.503 28.738 0.133 0.000 0.906 126 Q HN 0.651 nan 8.270 nan 0.000 0.444 127 A N 1.317 124.229 122.820 0.154 0.000 1.877 127 A HA -0.198 4.116 4.320 -0.010 0.000 0.216 127 A C 1.984 179.660 177.584 0.154 0.000 1.186 127 A CA 1.265 53.397 52.037 0.157 0.000 0.620 127 A CB -0.410 18.507 19.000 -0.139 0.000 0.822 127 A HN 0.197 nan 8.150 nan 0.000 0.443 128 R N -0.673 119.874 120.500 0.078 0.000 2.105 128 R HA -0.186 4.148 4.340 -0.010 0.000 0.239 128 R C 1.973 178.354 176.300 0.134 0.000 1.135 128 R CA 1.698 57.845 56.100 0.079 0.000 0.967 128 R CB -0.474 29.849 30.300 0.039 0.000 0.861 128 R HN 0.707 nan 8.270 nan 0.000 0.442 129 D N 0.043 120.534 120.400 0.151 0.000 2.117 129 D HA -0.189 4.445 4.640 -0.010 0.000 0.198 129 D C 1.635 178.063 176.300 0.214 0.000 0.982 129 D CA 0.886 54.983 54.000 0.163 0.000 0.828 129 D CB -0.055 40.839 40.800 0.155 0.000 0.967 129 D HN 0.119 nan 8.370 nan 0.000 0.464 130 F N 0.832 120.873 119.950 0.151 0.000 2.134 130 F HA -0.093 4.428 4.527 -0.010 0.000 0.299 130 F C 1.915 177.860 175.800 0.240 0.000 1.097 130 F CA 1.037 59.160 58.000 0.205 0.000 1.264 130 F CB -0.245 38.880 39.000 0.210 0.000 1.001 130 F HN -0.020 nan 8.300 nan 0.000 0.479 131 I N 1.009 121.575 120.570 -0.007 0.000 2.226 131 I HA -0.310 3.854 4.170 -0.010 0.000 0.245 131 I C 1.992 178.137 176.117 0.047 0.000 1.100 131 I CA 1.226 62.522 61.300 -0.006 0.000 1.374 131 I CB -1.647 36.472 38.000 0.199 0.000 1.057 131 I HN 0.237 nan 8.210 nan 0.000 0.413 132 N N 0.966 119.730 118.700 0.106 0.000 2.120 132 N HA -0.200 4.534 4.740 -0.010 0.000 0.188 132 N C 1.845 177.311 175.510 -0.073 0.000 1.024 132 N CA 1.147 54.243 53.050 0.077 0.000 0.852 132 N CB -0.389 38.186 38.487 0.146 0.000 1.003 132 N HN 0.503 nan 8.380 nan 0.000 0.424 133 Q N -0.665 119.103 119.800 -0.054 0.000 2.124 133 Q HA -0.165 4.168 4.340 -0.010 0.000 0.202 133 Q C 1.768 177.571 176.000 -0.327 0.000 0.977 133 Q CA 1.227 57.008 55.803 -0.038 0.000 0.850 133 Q CB -0.203 28.648 28.738 0.187 0.000 0.901 133 Q HN 0.503 nan 8.270 nan 0.000 0.429 134 Y N -0.365 119.497 120.300 -0.731 0.000 2.133 134 Y HA -0.278 4.266 4.550 -0.010 0.000 0.287 134 Y C 1.643 177.025 175.900 -0.863 0.000 1.134 134 Y CA 1.581 58.938 58.100 -1.238 0.000 1.133 134 Y CB -0.216 37.557 38.460 -1.145 0.000 0.987 134 Y HN 0.062 nan 8.280 nan 0.000 0.502 135 Y N -0.958 118.984 120.300 -0.597 0.000 2.421 135 Y HA -0.183 4.361 4.550 -0.009 0.000 0.292 135 Y C 2.929 178.520 175.900 -0.515 0.000 1.136 135 Y CA 1.493 59.234 58.100 -0.599 0.000 1.255 135 Y CB -0.410 37.600 38.460 -0.750 0.000 0.991 135 Y HN 0.193 nan 8.280 nan 0.000 0.552 136 S N -0.759 114.742 115.700 -0.331 0.000 2.414 136 S HA -0.131 4.333 4.470 -0.010 0.000 0.227 136 S C 2.189 176.638 174.600 -0.252 0.000 1.022 136 S CA 1.070 59.138 58.200 -0.220 0.000 0.958 136 S CB -0.448 62.670 63.200 -0.136 0.000 0.797 136 S HN 0.528 nan 8.310 nan 0.000 0.493 137 S N 1.552 117.005 115.700 -0.412 0.000 2.489 137 S HA 0.067 4.531 4.470 -0.010 0.000 0.228 137 S C 1.477 175.851 174.600 -0.377 0.000 0.995 137 S CA 0.613 58.599 58.200 -0.356 0.000 0.934 137 S CB -0.772 62.157 63.200 -0.451 0.000 0.771 137 S HN 0.791 nan 8.310 nan 0.000 0.522 138 I N -2.629 117.643 120.570 -0.496 0.000 3.941 138 I HA 0.466 4.630 4.170 -0.010 0.000 0.335 138 I C -0.077 175.905 176.117 -0.225 0.000 1.402 138 I CA -0.767 60.303 61.300 -0.383 0.000 1.112 138 I CB -0.402 37.288 38.000 -0.516 0.000 1.043 138 I HN -0.049 nan 8.210 nan 0.000 0.395 139 K N 2.031 122.319 120.400 -0.187 0.000 3.096 139 K HA -0.155 4.158 4.320 -0.010 0.000 0.266 139 K C 0.168 176.724 176.600 -0.073 0.000 1.043 139 K CA 0.598 56.819 56.287 -0.109 0.000 0.758 139 K CB -1.196 31.256 32.500 -0.081 0.000 1.260 139 K HN 0.580 nan 8.250 nan 0.000 0.481 140 R N -0.256 120.204 120.500 -0.066 0.000 2.616 140 R HA 0.074 4.408 4.340 -0.010 0.000 0.427 140 R C -0.007 176.314 176.300 0.034 0.000 1.030 140 R CA -0.242 55.866 56.100 0.013 0.000 1.133 140 R CB 1.286 31.633 30.300 0.078 0.000 1.444 140 R HN 0.125 nan 8.270 nan 0.000 0.578 141 S N -0.026 115.662 115.700 -0.019 0.000 2.549 141 S HA 0.261 4.725 4.470 -0.010 0.000 0.286 141 S C 1.346 176.031 174.600 0.141 0.000 1.314 141 S CA 1.489 59.696 58.200 0.011 0.000 1.062 141 S CB 0.600 63.791 63.200 -0.016 0.000 0.865 141 S HN 0.699 nan 8.310 nan 0.000 0.498 142 G N 2.907 111.919 108.800 0.352 0.000 2.176 142 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.253 142 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.253 142 G C 0.224 175.139 174.900 0.025 0.000 0.979 142 G CA 0.397 45.559 45.100 0.102 0.000 0.641 142 G HN 1.582 nan 8.290 nan 0.000 0.530 143 S N -0.731 114.996 115.700 0.045 0.000 2.624 143 S HA 0.553 5.017 4.470 -0.010 0.000 0.263 143 S C 1.210 175.779 174.600 -0.051 0.000 1.287 143 S CA 0.693 58.892 58.200 -0.001 0.000 0.990 143 S CB 1.740 64.953 63.200 0.023 0.000 0.950 143 S HN 0.406 nan 8.310 nan 0.000 0.561 144 Q N 1.031 120.806 119.800 -0.041 0.000 2.119 144 Q HA 0.046 4.379 4.340 -0.010 0.000 0.201 144 Q C 2.127 178.085 176.000 -0.071 0.000 0.972 144 Q CA 2.057 57.826 55.803 -0.055 0.000 0.847 144 Q CB -1.063 27.658 28.738 -0.029 0.000 0.903 144 Q HN 0.920 nan 8.270 nan 0.000 0.433 145 A N -0.638 122.154 122.820 -0.046 0.000 1.972 145 A HA -0.226 4.088 4.320 -0.010 0.000 0.219 145 A C 2.031 179.452 177.584 -0.273 0.000 1.169 145 A CA 1.679 53.698 52.037 -0.030 0.000 0.635 145 A CB -0.971 18.102 19.000 0.122 0.000 0.810 145 A HN 0.724 nan 8.150 nan 0.000 0.446 146 H N -1.154 117.510 119.070 -0.677 0.000 2.299 146 H HA -0.100 4.451 4.556 -0.009 0.000 0.302 146 H C 2.088 177.099 175.328 -0.528 0.000 1.078 146 H CA 1.170 56.532 56.048 -1.143 0.000 1.323 146 H CB 0.102 29.401 29.762 -0.771 0.000 1.381 146 H HN 0.382 nan 8.280 nan 0.000 0.498 147 E N 0.511 120.509 120.200 -0.338 0.000 2.077 147 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 147 E C 2.300 178.804 176.600 -0.160 0.000 0.989 147 E CA 0.675 56.910 56.400 -0.276 0.000 0.800 147 E CB -0.202 29.376 29.700 -0.202 0.000 0.746 147 E HN 0.561 nan 8.360 nan 0.000 0.452 148 Q N 0.958 120.689 119.800 -0.115 0.000 2.061 148 Q HA -0.212 4.122 4.340 -0.010 0.000 0.204 148 Q C 2.181 178.164 176.000 -0.028 0.000 0.984 148 Q CA 1.625 57.396 55.803 -0.054 0.000 0.846 148 Q CB -0.161 28.564 28.738 -0.023 0.000 0.902 148 Q HN -0.006 nan 8.270 nan 0.000 0.421 149 R N 0.291 120.778 120.500 -0.022 0.000 2.075 149 R HA -0.010 4.324 4.340 -0.010 0.000 0.232 149 R C 2.478 178.794 176.300 0.027 0.000 1.126 149 R CA 1.205 57.340 56.100 0.059 0.000 0.963 149 R CB -0.728 29.691 30.300 0.198 0.000 0.858 149 R HN 0.349 nan 8.270 nan 0.000 0.435 150 L N 0.029 121.235 121.223 -0.028 0.000 2.017 150 L HA -0.203 4.131 4.340 -0.010 0.000 0.208 150 L C 2.524 179.359 176.870 -0.059 0.000 1.073 150 L CA 1.760 56.571 54.840 -0.049 0.000 0.745 150 L CB -0.441 41.548 42.059 -0.118 0.000 0.894 150 L HN 0.330 nan 8.230 nan 0.000 0.432 151 Q N -0.608 119.156 119.800 -0.061 0.000 2.167 151 Q HA -0.245 4.088 4.340 -0.010 0.000 0.202 151 Q C 2.069 178.052 176.000 -0.028 0.000 0.970 151 Q CA 1.348 57.123 55.803 -0.047 0.000 0.855 151 Q CB -0.008 28.702 28.738 -0.047 0.000 0.911 151 Q HN 0.471 nan 8.270 nan 0.000 0.438 152 E N 0.134 120.326 120.200 -0.013 0.000 2.072 152 E HA -0.162 4.182 4.350 -0.010 0.000 0.191 152 E C 1.884 178.487 176.600 0.005 0.000 0.985 152 E CA 1.006 57.411 56.400 0.009 0.000 0.801 152 E CB 0.219 29.939 29.700 0.034 0.000 0.750 152 E HN 0.121 nan 8.360 nan 0.000 0.452 153 V N 1.120 121.013 119.914 -0.034 0.000 2.358 153 V HA -0.241 3.873 4.120 -0.010 0.000 0.246 153 V C 2.708 178.735 176.094 -0.112 0.000 1.047 153 V CA 2.438 64.662 62.300 -0.126 0.000 1.035 153 V CB -1.012 30.623 31.823 -0.313 0.000 0.658 153 V HN 0.541 nan 8.190 nan 0.000 0.452 154 E N 0.250 120.400 120.200 -0.083 0.000 2.058 154 E HA -0.252 4.092 4.350 -0.010 0.000 0.194 154 E C 2.258 178.847 176.600 -0.019 0.000 0.997 154 E CA 1.921 58.289 56.400 -0.053 0.000 0.801 154 E CB -1.010 28.663 29.700 -0.045 0.000 0.746 154 E HN 0.698 nan 8.360 nan 0.000 0.450 155 A N 0.835 123.650 122.820 -0.009 0.000 1.908 155 A HA -0.243 4.071 4.320 -0.010 0.000 0.218 155 A C 2.210 179.809 177.584 0.024 0.000 1.181 155 A CA 1.865 53.906 52.037 0.007 0.000 0.627 155 A CB -0.393 18.612 19.000 0.009 0.000 0.818 155 A HN 0.586 nan 8.150 nan 0.000 0.445 156 E N -0.492 119.731 120.200 0.039 0.000 2.118 156 E HA -0.136 4.208 4.350 -0.010 0.000 0.195 156 E C 1.979 178.625 176.600 0.077 0.000 0.992 156 E CA 1.397 57.841 56.400 0.073 0.000 0.804 156 E CB -0.230 29.548 29.700 0.130 0.000 0.741 156 E HN 0.433 nan 8.360 nan 0.000 0.458 157 V N 1.026 120.978 119.914 0.064 0.000 2.548 157 V HA -0.201 3.912 4.120 -0.010 0.000 0.249 157 V C 2.241 178.359 176.094 0.041 0.000 1.055 157 V CA 1.612 63.950 62.300 0.064 0.000 1.065 157 V CB -0.460 31.388 31.823 0.042 0.000 0.681 157 V HN 0.278 nan 8.190 nan 0.000 0.462 158 A N -0.160 122.676 122.820 0.027 0.000 1.968 158 A HA 0.074 4.388 4.320 -0.010 0.000 0.217 158 A C 2.217 179.814 177.584 0.022 0.000 1.169 158 A CA 1.693 53.742 52.037 0.020 0.000 0.638 158 A CB -0.403 18.604 19.000 0.012 0.000 0.812 158 A HN 0.554 nan 8.150 nan 0.000 0.446 159 A N -1.226 121.611 122.820 0.028 0.000 2.238 159 A HA 0.282 4.596 4.320 -0.010 0.000 0.210 159 A C 1.741 179.344 177.584 0.031 0.000 1.179 159 A CA 1.711 53.764 52.037 0.027 0.000 0.827 159 A CB -0.239 18.778 19.000 0.027 0.000 0.856 159 A HN 0.779 nan 8.150 nan 0.000 0.488 160 T N -7.141 107.436 114.554 0.038 0.000 3.092 160 T HA 0.396 4.740 4.350 -0.010 0.000 0.273 160 T C 1.330 176.052 174.700 0.037 0.000 0.898 160 T CA 1.031 63.154 62.100 0.037 0.000 0.868 160 T CB -0.014 68.880 68.868 0.044 0.000 1.228 160 T HN 1.652 nan 8.240 nan 0.000 0.555 161 G N 0.602 109.428 108.800 0.045 0.000 2.148 161 G HA2 -0.142 3.812 3.960 -0.010 0.000 0.254 161 G HA3 -0.142 3.812 3.960 -0.010 0.000 0.254 161 G C 0.155 175.093 174.900 0.062 0.000 0.981 161 G CA 0.858 45.984 45.100 0.044 0.000 0.670 161 G HN 1.160 nan 8.290 nan 0.000 0.528 162 T N -1.641 112.968 114.554 0.091 0.000 2.653 162 T HA 0.698 5.041 4.350 -0.010 0.000 0.306 162 T C -1.277 173.560 174.700 0.227 0.000 1.426 162 T CA 0.409 62.584 62.100 0.125 0.000 1.008 162 T CB 1.303 70.182 68.868 0.018 0.000 1.692 162 T HN 1.628 nan 8.240 nan 0.000 0.483 163 Y N -0.847 119.456 120.300 0.006 0.000 2.725 163 Y HA 0.777 5.320 4.550 -0.012 0.000 0.333 163 Y C -1.594 174.322 175.900 0.027 0.000 1.242 163 Y CA -1.144 56.970 58.100 0.024 0.000 1.059 163 Y CB 1.078 39.564 38.460 0.043 0.000 1.306 163 Y HN 0.574 nan 8.280 nan 0.000 0.454 164 Q N 1.926 121.736 119.800 0.017 0.000 2.365 164 Q HA 0.557 4.891 4.340 -0.010 0.000 0.269 164 Q C -1.317 174.722 176.000 0.065 0.000 1.061 164 Q CA -1.084 54.678 55.803 -0.068 0.000 0.816 164 Q CB 3.337 32.083 28.738 0.012 0.000 1.325 164 Q HN 0.709 nan 8.270 nan 0.000 0.446 165 L N 1.673 122.909 121.223 0.022 0.000 2.399 165 L HA 0.435 4.769 4.340 -0.010 0.000 0.266 165 L C 0.399 177.313 176.870 0.074 0.000 1.114 165 L CA -0.479 54.427 54.840 0.110 0.000 0.804 165 L CB 0.546 42.654 42.059 0.081 0.000 1.146 165 L HN 0.355 nan 8.230 nan 0.000 0.451 166 R N 0.947 121.480 120.500 0.055 0.000 2.459 166 R HA 0.069 4.403 4.340 -0.010 0.000 0.281 166 R C 0.934 177.221 176.300 -0.022 0.000 1.050 166 R CA -0.452 55.652 56.100 0.005 0.000 1.055 166 R CB 1.157 31.438 30.300 -0.033 0.000 1.045 166 R HN 0.642 nan 8.270 nan 0.000 0.495 167 E N 1.454 121.645 120.200 -0.016 0.000 2.086 167 E HA -0.301 4.043 4.350 -0.010 0.000 0.205 167 E C 1.396 177.985 176.600 -0.019 0.000 1.027 167 E CA 2.502 58.891 56.400 -0.019 0.000 0.830 167 E CB 0.067 29.762 29.700 -0.009 0.000 0.751 167 E HN 0.705 nan 8.360 nan 0.000 0.456 168 S N -0.045 115.636 115.700 -0.031 0.000 2.400 168 S HA -0.207 4.257 4.470 -0.010 0.000 0.232 168 S C 1.748 176.327 174.600 -0.036 0.000 1.025 168 S CA 1.453 59.654 58.200 0.001 0.000 0.993 168 S CB -0.290 62.922 63.200 0.020 0.000 0.808 168 S HN 0.357 nan 8.310 nan 0.000 0.478 169 E N 0.725 120.801 120.200 -0.207 0.000 2.076 169 E HA 0.049 4.393 4.350 -0.010 0.000 0.190 169 E C 2.007 178.764 176.600 0.260 0.000 0.979 169 E CA 0.810 57.150 56.400 -0.100 0.000 0.807 169 E CB -0.265 29.398 29.700 -0.062 0.000 0.761 169 E HN 0.404 nan 8.360 nan 0.000 0.454 170 L N 0.818 122.086 121.223 0.074 0.000 1.994 170 L HA -0.171 4.163 4.340 -0.010 0.000 0.208 170 L C 2.203 179.063 176.870 -0.017 0.000 1.071 170 L CA 1.469 56.283 54.840 -0.043 0.000 0.745 170 L CB -0.444 41.537 42.059 -0.130 0.000 0.892 170 L HN -0.044 nan 8.230 nan 0.000 0.431 171 V N -0.279 119.653 119.914 0.030 0.000 2.324 171 V HA -0.335 3.779 4.120 -0.010 0.000 0.250 171 V C 2.349 178.527 176.094 0.139 0.000 1.060 171 V CA 2.256 64.583 62.300 0.045 0.000 1.042 171 V CB -0.974 30.881 31.823 0.052 0.000 0.650 171 V HN 0.612 nan 8.190 nan 0.000 0.450 172 F N 1.935 121.967 119.950 0.137 0.000 2.146 172 F HA 0.024 4.544 4.527 -0.011 0.000 0.298 172 F C 2.157 178.088 175.800 0.219 0.000 1.096 172 F CA 1.664 59.797 58.000 0.222 0.000 1.275 172 F CB -0.888 38.329 39.000 0.362 0.000 1.008 172 F HN 0.112 nan 8.300 nan 0.000 0.480 173 G N -0.096 108.724 108.800 0.033 0.000 2.408 173 G HA2 -0.181 3.772 3.960 -0.010 0.000 0.217 173 G HA3 -0.181 3.772 3.960 -0.010 0.000 0.217 173 G C 1.824 176.557 174.900 -0.278 0.000 1.150 173 G CA 0.788 45.799 45.100 -0.148 0.000 0.776 173 G HN 0.633 nan 8.290 nan 0.000 0.542 174 A N 1.008 123.706 122.820 -0.203 0.000 1.877 174 A HA -0.028 4.286 4.320 -0.010 0.000 0.216 174 A C 2.308 179.873 177.584 -0.031 0.000 1.186 174 A CA 2.028 53.961 52.037 -0.173 0.000 0.620 174 A CB -0.388 18.546 19.000 -0.111 0.000 0.822 174 A HN 0.375 nan 8.150 nan 0.000 0.443 175 K N -0.722 119.699 120.400 0.035 0.000 2.057 175 K HA -0.145 4.169 4.320 -0.010 0.000 0.207 175 K C 2.341 178.988 176.600 0.079 0.000 1.049 175 K CA 1.406 57.831 56.287 0.229 0.000 0.931 175 K CB -0.152 32.544 32.500 0.328 0.000 0.714 175 K HN 0.410 nan 8.250 nan 0.000 0.440 176 Q N 0.227 119.886 119.800 -0.235 0.000 2.084 176 Q HA -0.100 4.234 4.340 -0.010 0.000 0.202 176 Q C 2.259 178.075 176.000 -0.307 0.000 0.978 176 Q CA 1.578 57.130 55.803 -0.418 0.000 0.844 176 Q CB -0.390 28.009 28.738 -0.564 0.000 0.898 176 Q HN 0.337 nan 8.270 nan 0.000 0.426 177 A N 0.400 123.051 122.820 -0.281 0.000 1.908 177 A HA -0.202 4.112 4.320 -0.010 0.000 0.218 177 A C 1.833 179.451 177.584 0.057 0.000 1.181 177 A CA 1.549 53.386 52.037 -0.334 0.000 0.627 177 A CB -0.957 17.518 19.000 -0.876 0.000 0.818 177 A HN 0.539 nan 8.150 nan 0.000 0.445 178 W N 0.756 122.072 121.300 0.027 0.000 2.379 178 W HA -0.092 4.561 4.660 -0.012 0.000 0.307 178 W C 2.345 178.785 176.519 -0.131 0.000 1.200 178 W CA 1.411 58.759 57.345 0.006 0.000 1.297 178 W CB -0.719 28.736 29.460 -0.009 0.000 1.140 178 W HN 0.366 nan 8.180 nan 0.000 0.507 179 R N 0.407 120.777 120.500 -0.216 0.000 2.170 179 R HA -0.207 4.126 4.340 -0.010 0.000 0.242 179 R C 1.390 177.460 176.300 -0.383 0.000 1.145 179 R CA 1.868 57.618 56.100 -0.584 0.000 0.984 179 R CB -0.495 29.141 30.300 -1.106 0.000 0.869 179 R HN 0.113 nan 8.270 nan 0.000 0.455 180 N N 0.136 118.669 118.700 -0.279 0.000 2.373 180 N HA 0.046 4.780 4.740 -0.010 0.000 0.181 180 N C -0.325 175.070 175.510 -0.192 0.000 1.082 180 N CA 0.648 53.541 53.050 -0.261 0.000 0.885 180 N CB 0.445 38.743 38.487 -0.316 0.000 0.977 180 N HN 0.166 nan 8.380 nan 0.000 0.462 181 A N 2.187 124.955 122.820 -0.087 0.000 2.500 181 A HA 0.162 4.476 4.320 -0.010 0.000 0.285 181 A C -1.223 176.316 177.584 -0.075 0.000 1.183 181 A CA -0.802 51.205 52.037 -0.050 0.000 0.851 181 A CB 0.127 19.145 19.000 0.031 0.000 1.091 181 A HN 0.050 nan 8.150 nan 0.000 0.521 182 P HA -0.149 nan 4.420 nan 0.000 0.219 182 P C 1.066 178.322 177.300 -0.072 0.000 1.146 182 P CA 1.234 64.275 63.100 -0.098 0.000 0.808 182 P CB 0.135 31.760 31.700 -0.125 0.000 0.779 183 R N -2.170 118.258 120.500 -0.121 0.000 2.317 183 R HA 0.154 4.488 4.340 -0.010 0.000 0.208 183 R C 0.365 176.650 176.300 -0.025 0.000 0.914 183 R CA -0.127 55.916 56.100 -0.095 0.000 1.060 183 R CB -0.465 29.626 30.300 -0.348 0.000 1.015 183 R HN 0.185 nan 8.270 nan 0.000 0.498 184 C N 0.654 119.928 119.300 -0.043 0.000 2.325 184 C HA 0.244 4.698 4.460 -0.010 0.000 0.347 184 C C 1.763 176.669 174.990 -0.139 0.000 1.263 184 C CA -0.625 58.380 59.018 -0.021 0.000 1.806 184 C CB 0.769 28.564 27.740 0.092 0.000 2.405 184 C HN 0.281 nan 8.230 nan 0.000 0.537 185 V N 6.015 125.812 119.914 -0.194 0.000 3.649 185 V HA 0.266 4.380 4.120 -0.010 0.000 0.275 185 V C 1.634 177.708 176.094 -0.033 0.000 1.281 185 V CA 1.735 63.814 62.300 -0.368 0.000 1.143 185 V CB -0.026 31.593 31.823 -0.340 0.000 0.892 185 V HN 1.083 nan 8.190 nan 0.000 0.441 186 G N -0.571 108.241 108.800 0.019 0.000 3.434 186 G HA2 0.071 4.024 3.960 -0.010 0.000 0.258 186 G HA3 0.071 4.024 3.960 -0.010 0.000 0.258 186 G C 1.204 176.070 174.900 -0.056 0.000 1.128 186 G CA -0.333 44.797 45.100 0.051 0.000 0.792 186 G HN 0.427 nan 8.290 nan 0.000 0.539 187 R N -0.116 120.243 120.500 -0.234 0.000 2.341 187 R HA 0.089 4.423 4.340 -0.010 0.000 0.213 187 R C 2.017 177.925 176.300 -0.653 0.000 1.082 187 R CA 0.247 55.922 56.100 -0.707 0.000 1.017 187 R CB -0.183 29.638 30.300 -0.797 0.000 0.860 187 R HN 0.456 nan 8.270 nan 0.000 0.473 188 I N 0.928 121.297 120.570 -0.335 0.000 2.567 188 I HA -0.244 3.920 4.170 -0.010 0.000 0.257 188 I C 1.114 177.176 176.117 -0.092 0.000 1.184 188 I CA 1.341 62.628 61.300 -0.021 0.000 1.451 188 I CB 0.165 38.214 38.000 0.081 0.000 1.089 188 I HN 0.198 nan 8.210 nan 0.000 0.441 189 Q N 0.655 120.327 119.800 -0.212 0.000 2.222 189 Q HA -0.060 4.274 4.340 -0.010 0.000 0.206 189 Q C 1.423 177.118 176.000 -0.508 0.000 0.877 189 Q CA 0.062 55.745 55.803 -0.200 0.000 0.958 189 Q CB -0.107 28.669 28.738 0.064 0.000 1.075 189 Q HN 0.776 nan 8.270 nan 0.000 0.483 190 W N -0.237 120.524 121.300 -0.898 0.000 2.350 190 W HA -0.101 4.555 4.660 -0.006 0.000 0.289 190 W C 1.108 177.460 176.519 -0.279 0.000 1.215 190 W CA 1.219 57.936 57.345 -1.045 0.000 1.236 190 W CB -1.102 27.829 29.460 -0.881 0.000 1.130 190 W HN 0.085 nan 8.180 nan 0.000 0.541 191 G N 1.268 109.413 108.800 -1.092 0.000 2.572 191 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.216 191 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.216 191 G C 1.546 176.249 174.900 -0.328 0.000 1.133 191 G CA 0.234 44.774 45.100 -0.934 0.000 0.791 191 G HN 0.297 nan 8.290 nan 0.000 0.538 192 K N -0.266 120.035 120.400 -0.165 0.000 2.417 192 K HA 0.220 4.533 4.320 -0.010 0.000 0.196 192 K C 0.151 176.818 176.600 0.112 0.000 1.023 192 K CA -0.576 55.706 56.287 -0.007 0.000 1.122 192 K CB 0.278 32.803 32.500 0.042 0.000 0.850 192 K HN 0.235 nan 8.250 nan 0.000 0.521 193 L N 1.996 123.337 121.223 0.197 0.000 2.462 193 L HA 0.006 4.340 4.340 -0.010 0.000 0.272 193 L C -0.159 176.723 176.870 0.020 0.000 1.166 193 L CA 0.281 55.245 54.840 0.207 0.000 0.880 193 L CB 0.526 42.801 42.059 0.360 0.000 1.142 193 L HN -0.016 nan 8.230 nan 0.000 0.473 194 Q N 3.924 123.679 119.800 -0.075 0.000 2.322 194 Q HA 0.415 4.749 4.340 -0.010 0.000 0.256 194 Q C -1.402 174.266 176.000 -0.555 0.000 0.960 194 Q CA -0.224 55.391 55.803 -0.314 0.000 0.934 194 Q CB 1.116 29.653 28.738 -0.335 0.000 1.200 194 Q HN 0.555 nan 8.270 nan 0.000 0.435 195 V N 6.420 126.034 119.914 -0.499 0.000 2.350 195 V HA 0.403 4.517 4.120 -0.010 0.000 0.276 195 V C -0.505 175.270 176.094 -0.533 0.000 1.028 195 V CA -0.403 61.641 62.300 -0.428 0.000 0.860 195 V CB 0.331 32.029 31.823 -0.207 0.000 0.990 195 V HN 0.680 nan 8.190 nan 0.000 0.453 196 F N 2.789 122.620 119.950 -0.197 0.000 2.385 196 F HA 0.340 4.862 4.527 -0.009 0.000 0.360 196 F C 0.533 176.174 175.800 -0.265 0.000 1.122 196 F CA -0.617 57.252 58.000 -0.218 0.000 1.090 196 F CB 1.203 40.068 39.000 -0.226 0.000 1.150 196 F HN 0.425 nan 8.300 nan 0.000 0.472 197 D N 3.597 123.970 120.400 -0.045 0.000 2.352 197 D HA 0.290 4.924 4.640 -0.010 0.000 0.245 197 D C 0.163 176.312 176.300 -0.252 0.000 1.224 197 D CA 0.105 54.014 54.000 -0.150 0.000 0.879 197 D CB 1.270 42.023 40.800 -0.079 0.000 1.057 197 D HN 0.607 nan 8.370 nan 0.000 0.491 198 A N 4.556 127.061 122.820 -0.526 0.000 2.574 198 A HA 0.152 4.466 4.320 -0.010 0.000 0.283 198 A C 1.605 178.909 177.584 -0.465 0.000 1.270 198 A CA -0.392 51.102 52.037 -0.906 0.000 0.945 198 A CB 0.022 17.873 19.000 -1.916 0.000 1.127 198 A HN 0.557 nan 8.150 nan 0.000 0.522 199 R N 0.803 121.164 120.500 -0.231 0.000 2.377 199 R HA -0.089 4.245 4.340 -0.010 0.000 0.207 199 R C 0.617 176.898 176.300 -0.032 0.000 1.075 199 R CA 1.201 57.250 56.100 -0.085 0.000 1.035 199 R CB 0.033 30.334 30.300 0.002 0.000 0.857 199 R HN 0.672 nan 8.270 nan 0.000 0.475 200 D N -0.661 119.731 120.400 -0.013 0.000 2.368 200 D HA -0.048 4.585 4.640 -0.010 0.000 0.218 200 D C -0.054 176.318 176.300 0.119 0.000 1.112 200 D CA -0.361 53.678 54.000 0.065 0.000 0.834 200 D CB -0.522 40.332 40.800 0.089 0.000 0.953 200 D HN -0.020 nan 8.370 nan 0.000 0.505 201 C N 1.299 120.645 119.300 0.076 0.000 2.648 201 C HA 0.240 4.694 4.460 -0.010 0.000 0.415 201 C C 1.725 176.845 174.990 0.217 0.000 1.366 201 C CA -0.264 58.847 59.018 0.154 0.000 1.756 201 C CB -0.592 27.148 27.740 -0.000 0.000 2.549 201 C HN 0.312 nan 8.230 nan 0.000 0.597 202 R N 2.293 122.951 120.500 0.263 0.000 2.206 202 R HA 0.153 4.487 4.340 -0.010 0.000 0.198 202 R C 0.743 177.225 176.300 0.303 0.000 0.986 202 R CA 0.791 57.053 56.100 0.271 0.000 1.029 202 R CB 0.200 30.603 30.300 0.171 0.000 0.966 202 R HN 0.874 nan 8.270 nan 0.000 0.487 203 S N -2.392 113.493 115.700 0.309 0.000 2.727 203 S HA 0.499 4.963 4.470 -0.010 0.000 0.278 203 S C 0.450 175.195 174.600 0.241 0.000 1.186 203 S CA -0.431 57.915 58.200 0.244 0.000 0.836 203 S CB 1.153 64.443 63.200 0.150 0.000 1.186 203 S HN -0.036 nan 8.310 nan 0.000 0.499 204 A N 0.285 123.202 122.820 0.162 0.000 1.930 204 A HA -0.038 4.276 4.320 -0.010 0.000 0.217 204 A C 2.134 179.695 177.584 -0.039 0.000 1.175 204 A CA 2.174 54.272 52.037 0.102 0.000 0.627 204 A CB -1.247 17.881 19.000 0.213 0.000 0.815 204 A HN 0.808 nan 8.150 nan 0.000 0.443 205 Q N 0.219 120.091 119.800 0.119 0.000 2.050 205 Q HA -0.165 4.168 4.340 -0.010 0.000 0.202 205 Q C 1.824 177.853 176.000 0.048 0.000 0.980 205 Q CA 2.273 58.139 55.803 0.105 0.000 0.840 205 Q CB -0.337 28.524 28.738 0.205 0.000 0.898 205 Q HN 0.748 nan 8.270 nan 0.000 0.424 206 E N -0.566 119.687 120.200 0.089 0.000 2.150 206 E HA -0.153 4.190 4.350 -0.010 0.000 0.193 206 E C 1.911 178.613 176.600 0.169 0.000 0.985 206 E CA 0.972 57.431 56.400 0.098 0.000 0.814 206 E CB -0.152 29.644 29.700 0.160 0.000 0.752 206 E HN 0.449 nan 8.360 nan 0.000 0.466 207 M N 0.169 119.841 119.600 0.120 0.000 2.117 207 M HA -0.179 4.295 4.480 -0.010 0.000 0.262 207 M C 2.072 178.392 176.300 0.034 0.000 1.065 207 M CA 1.381 56.694 55.300 0.021 0.000 1.114 207 M CB -0.086 32.347 32.600 -0.279 0.000 1.361 207 M HN 0.118 nan 8.290 nan 0.000 0.408 208 F N 0.761 120.510 119.950 -0.335 0.000 2.216 208 F HA -0.160 4.361 4.527 -0.009 0.000 0.300 208 F C 1.963 177.656 175.800 -0.178 0.000 1.085 208 F CA 1.953 59.699 58.000 -0.422 0.000 1.326 208 F CB -0.711 37.702 39.000 -0.979 0.000 1.027 208 F HN 0.119 nan 8.300 nan 0.000 0.497 209 T N -0.653 113.787 114.554 -0.189 0.000 2.737 209 T HA -0.215 4.128 4.350 -0.010 0.000 0.265 209 T C 1.744 176.302 174.700 -0.238 0.000 1.038 209 T CA 1.830 63.769 62.100 -0.269 0.000 1.144 209 T CB -0.791 67.956 68.868 -0.202 0.000 0.866 209 T HN 0.352 nan 8.240 nan 0.000 0.434 210 Y N 0.977 121.238 120.300 -0.065 0.000 2.181 210 Y HA -0.058 4.485 4.550 -0.011 0.000 0.288 210 Y C 2.293 178.173 175.900 -0.035 0.000 1.146 210 Y CA 0.817 58.903 58.100 -0.024 0.000 1.164 210 Y CB -0.371 38.182 38.460 0.156 0.000 0.982 210 Y HN 0.160 nan 8.280 nan 0.000 0.515 211 I N -1.461 119.195 120.570 0.143 0.000 2.226 211 I HA -0.355 3.809 4.170 -0.010 0.000 0.245 211 I C 2.271 178.332 176.117 -0.093 0.000 1.100 211 I CA 0.954 62.269 61.300 0.026 0.000 1.374 211 I CB -0.550 37.439 38.000 -0.018 0.000 1.057 211 I HN 0.314 nan 8.210 nan 0.000 0.413 212 C N 0.680 119.803 119.300 -0.295 0.000 2.429 212 C HA -0.120 4.334 4.460 -0.010 0.000 0.277 212 C C 2.615 177.513 174.990 -0.153 0.000 1.262 212 C CA 0.788 59.622 59.018 -0.307 0.000 1.733 212 C CB -1.413 26.007 27.740 -0.534 0.000 2.010 212 C HN 0.541 nan 8.230 nan 0.000 0.483 213 N N -0.060 118.547 118.700 -0.156 0.000 2.188 213 N HA -0.125 4.608 4.740 -0.010 0.000 0.184 213 N C 1.440 176.894 175.510 -0.094 0.000 1.018 213 N CA 1.331 54.292 53.050 -0.149 0.000 0.858 213 N CB -0.727 37.619 38.487 -0.234 0.000 0.989 213 N HN 0.749 nan 8.380 nan 0.000 0.426 214 H N 0.421 119.405 119.070 -0.145 0.000 2.293 214 H HA 0.069 4.619 4.556 -0.009 0.000 0.300 214 H C 2.056 177.421 175.328 0.062 0.000 1.082 214 H CA 1.599 57.620 56.048 -0.046 0.000 1.308 214 H CB -0.091 29.675 29.762 0.008 0.000 1.375 214 H HN 0.091 nan 8.280 nan 0.000 0.495 215 I N 0.587 121.304 120.570 0.245 0.000 2.264 215 I HA -0.278 3.886 4.170 -0.010 0.000 0.248 215 I C 2.354 178.538 176.117 0.111 0.000 1.111 215 I CA 1.430 62.828 61.300 0.163 0.000 1.382 215 I CB -0.235 37.793 38.000 0.046 0.000 1.060 215 I HN 0.328 nan 8.210 nan 0.000 0.418 216 K N -0.115 120.324 120.400 0.066 0.000 2.025 216 K HA -0.216 4.098 4.320 -0.010 0.000 0.207 216 K C 2.230 178.876 176.600 0.077 0.000 1.049 216 K CA 1.615 57.930 56.287 0.046 0.000 0.933 216 K CB -0.348 32.158 32.500 0.010 0.000 0.714 216 K HN 0.260 nan 8.250 nan 0.000 0.438 217 Y N 1.263 121.549 120.300 -0.023 0.000 2.200 217 Y HA -0.218 4.324 4.550 -0.013 0.000 0.290 217 Y C 2.128 178.061 175.900 0.056 0.000 1.137 217 Y CA 1.482 59.588 58.100 0.010 0.000 1.163 217 Y CB -0.179 38.280 38.460 -0.003 0.000 0.988 217 Y HN 0.036 nan 8.280 nan 0.000 0.518 218 A N -0.694 122.238 122.820 0.188 0.000 1.897 218 A HA -0.120 4.194 4.320 -0.010 0.000 0.215 218 A C 2.181 179.810 177.584 0.075 0.000 1.181 218 A CA 2.058 54.176 52.037 0.136 0.000 0.620 218 A CB -1.228 17.916 19.000 0.240 0.000 0.821 218 A HN 0.495 nan 8.150 nan 0.000 0.443 219 T N -0.115 114.488 114.554 0.082 0.000 2.777 219 T HA -0.103 4.241 4.350 -0.010 0.000 0.266 219 T C 1.101 175.812 174.700 0.019 0.000 1.040 219 T CA 1.189 63.332 62.100 0.072 0.000 1.141 219 T CB -0.443 68.469 68.868 0.074 0.000 0.868 219 T HN 0.640 nan 8.240 nan 0.000 0.444 220 N N 1.163 119.849 118.700 -0.023 0.000 2.707 220 N HA -0.261 4.472 4.740 -0.010 0.000 0.253 220 N C -0.237 175.254 175.510 -0.033 0.000 0.998 220 N CA 0.587 53.601 53.050 -0.059 0.000 0.751 220 N CB -1.360 37.050 38.487 -0.129 0.000 0.920 220 N HN 0.488 nan 8.380 nan 0.000 0.539 221 R N -2.346 118.148 120.500 -0.011 0.000 3.627 221 R HA -0.213 4.121 4.340 -0.010 0.000 0.281 221 R C 1.392 177.686 176.300 -0.010 0.000 1.140 221 R CA 1.272 57.367 56.100 -0.008 0.000 0.761 221 R CB -1.757 28.534 30.300 -0.015 0.000 1.181 221 R HN 0.946 nan 8.270 nan 0.000 0.472 222 G N -0.528 108.274 108.800 0.003 0.000 2.491 222 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.203 222 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.203 222 G C -0.062 174.833 174.900 -0.007 0.000 1.052 222 G CA -0.074 45.029 45.100 0.005 0.000 0.675 222 G HN 0.320 nan 8.290 nan 0.000 0.504 223 N N 2.621 121.299 118.700 -0.037 0.000 2.739 223 N HA 0.358 5.092 4.740 -0.010 0.000 0.266 223 N C 0.832 176.308 175.510 -0.056 0.000 1.168 223 N CA -0.078 52.930 53.050 -0.070 0.000 1.055 223 N CB -0.625 37.815 38.487 -0.079 0.000 1.393 223 N HN 0.473 nan 8.380 nan 0.000 0.514 224 L N 2.154 123.368 121.223 -0.015 0.000 2.506 224 L HA 0.087 4.420 4.340 -0.010 0.000 0.281 224 L C 0.788 177.747 176.870 0.147 0.000 1.228 224 L CA 0.489 55.387 54.840 0.096 0.000 0.850 224 L CB 0.243 42.451 42.059 0.248 0.000 1.110 224 L HN 0.288 nan 8.230 nan 0.000 0.496 225 R N 1.316 121.914 120.500 0.163 0.000 2.532 225 R HA 0.262 4.596 4.340 -0.010 0.000 0.297 225 R C -0.457 175.988 176.300 0.241 0.000 0.984 225 R CA -0.545 55.666 56.100 0.184 0.000 0.884 225 R CB 2.093 32.334 30.300 -0.099 0.000 1.182 225 R HN 0.762 nan 8.270 nan 0.000 0.442 226 S N 1.625 117.481 115.700 0.260 0.000 2.533 226 S HA 0.586 5.050 4.470 -0.010 0.000 0.282 226 S C 0.033 174.662 174.600 0.049 0.000 1.304 226 S CA -0.423 57.806 58.200 0.048 0.000 1.063 226 S CB 1.371 64.505 63.200 -0.110 0.000 0.881 226 S HN 0.725 nan 8.310 nan 0.000 0.493 227 A N 2.868 125.686 122.820 -0.003 0.000 2.610 227 A HA 0.816 5.129 4.320 -0.010 0.000 0.291 227 A C -1.181 176.443 177.584 0.066 0.000 1.086 227 A CA -0.870 51.133 52.037 -0.056 0.000 0.677 227 A CB 1.220 20.172 19.000 -0.080 0.000 1.278 227 A HN 1.294 nan 8.150 nan 0.000 0.414 228 I N 0.318 120.925 120.570 0.060 0.000 2.692 228 I HA 0.605 4.769 4.170 -0.010 0.000 0.293 228 I C -1.345 174.878 176.117 0.176 0.000 1.200 228 I CA -0.130 61.320 61.300 0.250 0.000 1.036 228 I CB 2.369 40.456 38.000 0.145 0.000 1.258 228 I HN 0.589 nan 8.210 nan 0.000 0.421 229 T N 6.517 121.195 114.554 0.207 0.000 2.809 229 T HA 0.388 4.732 4.350 -0.010 0.000 0.296 229 T C -0.547 173.930 174.700 -0.372 0.000 1.015 229 T CA -0.322 61.737 62.100 -0.069 0.000 0.954 229 T CB 1.331 70.155 68.868 -0.073 0.000 0.950 229 T HN 0.277 nan 8.240 nan 0.000 0.450 230 V N 5.368 125.036 119.914 -0.411 0.000 2.368 230 V HA 0.396 4.509 4.120 -0.010 0.000 0.266 230 V C -0.116 175.671 176.094 -0.512 0.000 1.045 230 V CA -0.616 61.449 62.300 -0.392 0.000 0.899 230 V CB -0.350 31.225 31.823 -0.413 0.000 1.006 230 V HN 0.744 nan 8.190 nan 0.000 0.470 231 F N 5.357 125.226 119.950 -0.135 0.000 2.368 231 F HA 0.427 4.949 4.527 -0.008 0.000 0.315 231 F C -1.688 174.055 175.800 -0.095 0.000 1.145 231 F CA -2.395 55.445 58.000 -0.267 0.000 1.095 231 F CB 0.514 39.305 39.000 -0.349 0.000 1.286 231 F HN 0.313 nan 8.300 nan 0.000 0.530 232 P HA -0.086 nan 4.420 nan 0.000 0.261 232 P C -0.952 176.401 177.300 0.090 0.000 1.165 232 P CA 0.177 63.300 63.100 0.039 0.000 0.759 232 P CB 0.229 31.939 31.700 0.017 0.000 0.772 233 Q N 3.508 123.224 119.800 -0.139 0.000 2.584 233 Q HA 0.109 4.443 4.340 -0.010 0.000 0.218 233 Q C 0.106 175.957 176.000 -0.248 0.000 1.079 233 Q CA -0.541 54.919 55.803 -0.573 0.000 1.008 233 Q CB 0.599 28.654 28.738 -1.139 0.000 1.267 233 Q HN 0.307 nan 8.270 nan 0.000 0.586 234 R N 0.243 120.570 120.500 -0.287 0.000 2.316 234 R HA 0.243 4.577 4.340 -0.010 0.000 0.314 234 R C -1.420 174.800 176.300 -0.133 0.000 1.069 234 R CA -0.200 55.817 56.100 -0.138 0.000 0.959 234 R CB 0.214 30.440 30.300 -0.124 0.000 0.987 234 R HN 0.640 nan 8.270 nan 0.000 0.446 235 C N 6.599 125.857 119.300 -0.070 0.000 2.507 235 C HA 0.480 4.933 4.460 -0.010 0.000 0.319 235 C C -2.212 172.759 174.990 -0.033 0.000 1.208 235 C CA -1.763 57.223 59.018 -0.054 0.000 1.619 235 C CB 1.688 29.410 27.740 -0.031 0.000 2.230 235 C HN 0.741 nan 8.230 nan 0.000 0.492 236 P HA 0.222 nan 4.420 nan 0.000 0.265 236 P C 0.541 177.835 177.300 -0.011 0.000 1.187 236 P CA 1.458 64.548 63.100 -0.016 0.000 0.766 236 P CB 0.290 31.985 31.700 -0.009 0.000 0.820 237 G N 1.846 110.640 108.800 -0.010 0.000 2.272 237 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.280 237 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.280 237 G C -0.063 174.831 174.900 -0.010 0.000 1.067 237 G CA 0.364 45.460 45.100 -0.008 0.000 0.902 237 G HN 0.928 nan 8.290 nan 0.000 0.500 238 R N -2.126 118.365 120.500 -0.015 0.000 2.825 238 R HA 0.582 4.915 4.340 -0.010 0.000 0.274 238 R C 0.253 176.535 176.300 -0.030 0.000 1.026 238 R CA -0.444 55.642 56.100 -0.022 0.000 0.867 238 R CB -0.017 30.269 30.300 -0.022 0.000 1.268 238 R HN 1.122 nan 8.270 nan 0.000 0.491 239 G N 0.642 109.417 108.800 -0.043 0.000 2.539 239 G HA2 0.372 4.326 3.960 -0.010 0.000 0.258 239 G HA3 0.372 4.326 3.960 -0.010 0.000 0.258 239 G C -0.859 174.001 174.900 -0.067 0.000 1.202 239 G CA -0.493 44.580 45.100 -0.046 0.000 0.851 239 G HN 0.633 nan 8.290 nan 0.000 0.556 240 D N -0.504 119.874 120.400 -0.037 0.000 2.385 240 D HA 0.334 4.968 4.640 -0.010 0.000 0.254 240 D C -0.369 175.925 176.300 -0.010 0.000 1.053 240 D CA -0.252 53.752 54.000 0.006 0.000 0.992 240 D CB 1.208 42.039 40.800 0.052 0.000 1.145 240 D HN 0.155 nan 8.370 nan 0.000 0.523 241 F N 0.574 120.538 119.950 0.022 0.000 2.471 241 F HA 0.260 4.781 4.527 -0.009 0.000 0.353 241 F C 1.136 176.956 175.800 0.033 0.000 1.113 241 F CA 0.248 58.250 58.000 0.004 0.000 1.262 241 F CB 0.574 39.555 39.000 -0.032 0.000 1.146 241 F HN -0.185 nan 8.300 nan 0.000 0.578 242 R N 3.183 123.814 120.500 0.217 0.000 2.604 242 R HA 0.463 4.797 4.340 -0.010 0.000 0.270 242 R C -1.412 175.040 176.300 0.253 0.000 1.052 242 R CA -0.770 55.462 56.100 0.221 0.000 0.902 242 R CB 1.978 32.421 30.300 0.238 0.000 1.233 242 R HN 0.620 nan 8.270 nan 0.000 0.455 243 I N 2.430 123.134 120.570 0.223 0.000 2.330 243 I HA 0.154 4.318 4.170 -0.010 0.000 0.286 243 I C 0.518 176.836 176.117 0.334 0.000 1.025 243 I CA -0.465 60.964 61.300 0.214 0.000 1.197 243 I CB 0.996 39.059 38.000 0.105 0.000 1.358 243 I HN 0.532 nan 8.210 nan 0.000 0.467 244 W N 3.452 124.802 121.300 0.083 0.000 2.350 244 W HA -0.143 4.510 4.660 -0.011 0.000 0.289 244 W C 0.952 177.595 176.519 0.207 0.000 1.215 244 W CA 0.230 57.698 57.345 0.204 0.000 1.236 244 W CB -0.967 28.610 29.460 0.194 0.000 1.130 244 W HN 0.410 nan 8.180 nan 0.000 0.541 245 N N 0.047 118.925 118.700 0.296 0.000 2.492 245 N HA 0.022 4.756 4.740 -0.010 0.000 0.260 245 N C 1.329 176.913 175.510 0.122 0.000 1.215 245 N CA 0.825 53.970 53.050 0.158 0.000 0.923 245 N CB 0.800 39.315 38.487 0.047 0.000 1.092 245 N HN -0.088 nan 8.380 nan 0.000 0.448 246 S N 1.155 116.925 115.700 0.117 0.000 2.406 246 S HA -0.066 4.398 4.470 -0.010 0.000 0.228 246 S C 0.342 174.956 174.600 0.024 0.000 1.020 246 S CA 0.754 59.012 58.200 0.097 0.000 0.965 246 S CB 0.040 63.325 63.200 0.142 0.000 0.798 246 S HN 0.654 nan 8.310 nan 0.000 0.488 247 Q N -0.758 119.037 119.800 -0.008 0.000 2.421 247 Q HA 0.487 4.821 4.340 -0.010 0.000 0.280 247 Q C 0.212 176.132 176.000 -0.133 0.000 1.085 247 Q CA -0.558 55.196 55.803 -0.081 0.000 0.807 247 Q CB 1.960 30.680 28.738 -0.030 0.000 1.405 247 Q HN 0.111 nan 8.270 nan 0.000 0.419 248 L N 0.209 121.324 121.223 -0.179 0.000 2.131 248 L HA -0.009 4.325 4.340 -0.010 0.000 0.210 248 L C 0.425 177.144 176.870 -0.253 0.000 1.092 248 L CA 0.983 55.715 54.840 -0.180 0.000 0.759 248 L CB 0.183 42.133 42.059 -0.182 0.000 0.903 248 L HN 0.281 nan 8.230 nan 0.000 0.435 249 V N 1.217 120.877 119.914 -0.423 0.000 2.376 249 V HA 0.417 4.531 4.120 -0.010 0.000 0.287 249 V C -0.220 175.294 176.094 -0.967 0.000 1.015 249 V CA -0.648 61.213 62.300 -0.730 0.000 0.834 249 V CB 1.516 32.727 31.823 -1.021 0.000 1.001 249 V HN 0.171 nan 8.190 nan 0.000 0.428 250 R N 3.012 123.135 120.500 -0.627 0.000 2.837 250 R HA 0.554 4.888 4.340 -0.010 0.000 0.271 250 R C -1.563 174.545 176.300 -0.320 0.000 0.993 250 R CA -0.758 55.101 56.100 -0.402 0.000 0.931 250 R CB 2.716 32.927 30.300 -0.148 0.000 1.206 250 R HN 0.606 nan 8.270 nan 0.000 0.474 251 Y N 0.145 120.443 120.300 -0.003 0.000 2.342 251 Y HA 0.404 4.948 4.550 -0.010 0.000 0.334 251 Y C 0.895 176.779 175.900 -0.026 0.000 1.067 251 Y CA -0.911 57.213 58.100 0.039 0.000 1.128 251 Y CB 1.881 40.452 38.460 0.186 0.000 1.200 251 Y HN 0.670 nan 8.280 nan 0.000 0.464 252 A N 2.117 124.985 122.820 0.080 0.000 2.507 252 A HA 0.425 4.739 4.320 -0.010 0.000 0.235 252 A C 0.602 177.961 177.584 -0.376 0.000 1.070 252 A CA 0.455 52.368 52.037 -0.206 0.000 0.768 252 A CB -0.239 18.575 19.000 -0.310 0.000 1.011 252 A HN 0.944 nan 8.150 nan 0.000 0.502 253 G N 0.809 109.356 108.800 -0.421 0.000 2.990 253 G HA2 0.522 4.476 3.960 -0.010 0.000 0.300 253 G HA3 0.522 4.476 3.960 -0.010 0.000 0.300 253 G C -1.089 173.650 174.900 -0.268 0.000 1.498 253 G CA -0.298 44.610 45.100 -0.320 0.000 1.074 253 G HN 0.492 nan 8.290 nan 0.000 0.542 254 Y N 1.335 121.655 120.300 0.033 0.000 2.404 254 Y HA 0.382 4.926 4.550 -0.010 0.000 0.344 254 Y C 1.160 177.065 175.900 0.007 0.000 0.995 254 Y CA -1.099 57.020 58.100 0.033 0.000 1.201 254 Y CB 0.896 39.372 38.460 0.027 0.000 1.151 254 Y HN 0.346 nan 8.280 nan 0.000 0.517 255 R N 3.481 124.068 120.500 0.146 0.000 2.370 255 R HA 0.065 4.398 4.340 -0.010 0.000 0.309 255 R C -0.165 176.181 176.300 0.077 0.000 1.059 255 R CA -0.332 55.816 56.100 0.081 0.000 0.981 255 R CB 0.404 30.741 30.300 0.062 0.000 0.972 255 R HN 0.658 nan 8.270 nan 0.000 0.437 256 Q N 2.233 122.066 119.800 0.054 0.000 2.382 256 Q HA 0.005 4.339 4.340 -0.010 0.000 0.229 256 Q C 1.028 177.042 176.000 0.024 0.000 1.006 256 Q CA 0.114 55.940 55.803 0.037 0.000 0.916 256 Q CB 0.929 29.683 28.738 0.027 0.000 1.235 256 Q HN 0.609 nan 8.270 nan 0.000 0.512 257 Q N 0.663 120.471 119.800 0.014 0.000 2.050 257 Q HA -0.172 4.162 4.340 -0.010 0.000 0.202 257 Q C 1.072 177.077 176.000 0.008 0.000 0.980 257 Q CA 1.651 57.459 55.803 0.008 0.000 0.840 257 Q CB 0.069 28.807 28.738 0.000 0.000 0.898 257 Q HN 0.674 nan 8.270 nan 0.000 0.424 258 D N -1.278 119.126 120.400 0.007 0.000 2.378 258 D HA -0.047 4.587 4.640 -0.010 0.000 0.227 258 D C 1.155 177.461 176.300 0.010 0.000 1.012 258 D CA 1.060 55.064 54.000 0.007 0.000 0.905 258 D CB 0.396 41.199 40.800 0.005 0.000 0.895 258 D HN 0.429 nan 8.370 nan 0.000 0.532 259 G N 0.678 109.486 108.800 0.013 0.000 2.238 259 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.217 259 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.217 259 G C 0.617 175.526 174.900 0.015 0.000 0.996 259 G CA 0.368 45.477 45.100 0.015 0.000 0.632 259 G HN 0.693 nan 8.290 nan 0.000 0.503 260 S N -0.783 114.925 115.700 0.012 0.000 2.602 260 S HA 0.698 5.162 4.470 -0.010 0.000 0.257 260 S C 0.092 174.695 174.600 0.006 0.000 1.250 260 S CA 0.332 58.537 58.200 0.007 0.000 0.986 260 S CB 1.738 64.941 63.200 0.004 0.000 1.040 260 S HN 1.245 nan 8.310 nan 0.000 0.562 261 V N 0.835 120.743 119.914 -0.011 0.000 2.655 261 V HA 0.451 4.564 4.120 -0.010 0.000 0.301 261 V C -0.298 175.764 176.094 -0.052 0.000 1.082 261 V CA -0.682 61.605 62.300 -0.021 0.000 0.899 261 V CB 1.622 33.418 31.823 -0.047 0.000 1.014 261 V HN 0.904 nan 8.190 nan 0.000 0.429 262 R N 3.248 123.751 120.500 0.004 0.000 2.234 262 R HA 0.633 4.966 4.340 -0.010 0.000 0.324 262 R C 0.720 176.964 176.300 -0.092 0.000 1.054 262 R CA 1.118 57.222 56.100 0.006 0.000 0.912 262 R CB 0.725 31.111 30.300 0.143 0.000 1.030 262 R HN 1.266 nan 8.270 nan 0.000 0.455 263 G N 3.161 111.814 108.800 -0.246 0.000 2.464 263 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.216 263 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.216 263 G C -1.243 173.254 174.900 -0.672 0.000 1.186 263 G CA -0.126 44.749 45.100 -0.375 0.000 1.010 263 G HN 0.643 nan 8.290 nan 0.000 0.585 264 D N 1.661 121.834 120.400 -0.378 0.000 2.347 264 D HA 0.524 5.157 4.640 -0.010 0.000 0.235 264 D C -1.122 175.090 176.300 -0.145 0.000 1.149 264 D CA -1.803 52.031 54.000 -0.277 0.000 0.850 264 D CB 1.477 42.448 40.800 0.285 0.000 1.061 264 D HN -0.017 nan 8.370 nan 0.000 0.487 265 P HA -0.048 nan 4.420 nan 0.000 0.222 265 P C 0.732 178.051 177.300 0.032 0.000 1.147 265 P CA 0.714 63.782 63.100 -0.053 0.000 0.790 265 P CB 0.320 31.994 31.700 -0.042 0.000 0.780 266 A N -0.810 122.057 122.820 0.078 0.000 2.167 266 A HA -0.033 4.280 4.320 -0.010 0.000 0.214 266 A C 1.526 179.183 177.584 0.123 0.000 1.151 266 A CA 0.992 53.108 52.037 0.132 0.000 0.735 266 A CB -0.683 18.426 19.000 0.182 0.000 0.802 266 A HN 0.112 nan 8.150 nan 0.000 0.467 267 N N -0.367 118.385 118.700 0.087 0.000 2.234 267 N HA 0.144 4.878 4.740 -0.010 0.000 0.227 267 N C 1.111 176.626 175.510 0.009 0.000 1.151 267 N CA 0.143 53.229 53.050 0.059 0.000 0.865 267 N CB 0.705 39.226 38.487 0.057 0.000 1.066 267 N HN 0.179 nan 8.380 nan 0.000 0.515 268 V N 1.055 120.978 119.914 0.015 0.000 2.233 268 V HA -0.253 3.861 4.120 -0.010 0.000 0.247 268 V C 2.440 178.534 176.094 0.001 0.000 1.050 268 V CA 1.909 64.212 62.300 0.005 0.000 1.010 268 V CB -0.353 31.483 31.823 0.021 0.000 0.637 268 V HN 0.379 nan 8.190 nan 0.000 0.444 269 E N -0.181 120.022 120.200 0.005 0.000 2.049 269 E HA -0.294 4.050 4.350 -0.010 0.000 0.198 269 E C 2.122 178.629 176.600 -0.154 0.000 1.007 269 E CA 2.094 58.462 56.400 -0.053 0.000 0.809 269 E CB -0.264 29.436 29.700 -0.001 0.000 0.749 269 E HN 0.489 nan 8.360 nan 0.000 0.450 270 I N 0.712 121.207 120.570 -0.126 0.000 2.361 270 I HA -0.206 3.958 4.170 -0.010 0.000 0.251 270 I C 2.059 178.110 176.117 -0.109 0.000 1.133 270 I CA 1.533 62.737 61.300 -0.160 0.000 1.413 270 I CB -0.315 37.660 38.000 -0.042 0.000 1.073 270 I HN 0.116 nan 8.210 nan 0.000 0.424 271 T N 0.291 114.806 114.554 -0.064 0.000 2.708 271 T HA -0.172 4.172 4.350 -0.010 0.000 0.266 271 T C 1.730 176.484 174.700 0.090 0.000 1.037 271 T CA 1.848 63.938 62.100 -0.016 0.000 1.146 271 T CB -0.246 68.621 68.868 -0.002 0.000 0.865 271 T HN 0.467 nan 8.240 nan 0.000 0.435 272 E N 0.664 120.900 120.200 0.061 0.000 2.150 272 E HA -0.004 4.340 4.350 -0.010 0.000 0.193 272 E C 2.142 178.783 176.600 0.069 0.000 0.985 272 E CA 0.669 57.120 56.400 0.084 0.000 0.814 272 E CB -0.226 29.499 29.700 0.043 0.000 0.752 272 E HN 0.408 nan 8.360 nan 0.000 0.466 273 L N 0.107 121.327 121.223 -0.005 0.000 2.201 273 L HA -0.174 4.160 4.340 -0.010 0.000 0.212 273 L C 2.345 179.285 176.870 0.117 0.000 1.105 273 L CA 0.453 55.317 54.840 0.040 0.000 0.775 273 L CB -0.222 41.776 42.059 -0.101 0.000 0.913 273 L HN 0.317 nan 8.230 nan 0.000 0.440 274 C N -0.220 119.110 119.300 0.050 0.000 2.457 274 C HA -0.073 4.381 4.460 -0.010 0.000 0.278 274 C C 2.701 177.867 174.990 0.292 0.000 1.309 274 C CA 0.290 59.341 59.018 0.054 0.000 1.735 274 C CB -0.435 27.187 27.740 -0.197 0.000 1.992 274 C HN 0.416 nan 8.230 nan 0.000 0.493 275 I N 0.333 121.108 120.570 0.341 0.000 2.202 275 I HA -0.219 3.944 4.170 -0.010 0.000 0.242 275 I C 2.657 178.870 176.117 0.161 0.000 1.091 275 I CA 1.459 62.942 61.300 0.304 0.000 1.368 275 I CB -0.573 37.568 38.000 0.235 0.000 1.058 275 I HN 0.264 nan 8.210 nan 0.000 0.410 276 Q N 0.176 120.048 119.800 0.121 0.000 2.226 276 Q HA -0.182 4.152 4.340 -0.010 0.000 0.204 276 Q C 1.825 177.785 176.000 -0.066 0.000 0.975 276 Q CA 1.483 57.300 55.803 0.023 0.000 0.866 276 Q CB -0.133 28.613 28.738 0.013 0.000 0.915 276 Q HN 0.510 nan 8.270 nan 0.000 0.440 277 H N -1.971 117.102 119.070 0.004 0.000 2.533 277 H HA 0.249 4.799 4.556 -0.010 0.000 0.271 277 H C 0.518 175.833 175.328 -0.022 0.000 1.000 277 H CA 0.685 56.709 56.048 -0.040 0.000 1.149 277 H CB 0.574 30.269 29.762 -0.112 0.000 1.375 277 H HN 0.414 nan 8.280 nan 0.000 0.582 278 G N 0.756 109.608 108.800 0.086 0.000 2.138 278 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.193 278 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.193 278 G C -0.400 174.574 174.900 0.123 0.000 0.998 278 G CA -0.104 45.031 45.100 0.059 0.000 0.668 278 G HN 0.369 nan 8.290 nan 0.000 0.516 279 W N 2.272 123.560 121.300 -0.019 0.000 2.390 279 W HA 0.676 5.330 4.660 -0.010 0.000 0.312 279 W C 0.272 176.790 176.519 -0.002 0.000 1.123 279 W CA -0.344 56.993 57.345 -0.014 0.000 1.202 279 W CB 1.145 30.606 29.460 0.001 0.000 1.251 279 W HN 0.062 nan 8.180 nan 0.000 0.511 280 T N 9.504 123.670 114.554 -0.646 0.000 2.738 280 T HA 0.165 4.508 4.350 -0.010 0.000 0.294 280 T C -2.097 171.786 174.700 -1.361 0.000 0.914 280 T CA -0.794 60.884 62.100 -0.703 0.000 1.052 280 T CB 0.232 68.843 68.868 -0.428 0.000 0.897 280 T HN 0.228 nan 8.240 nan 0.000 0.522 281 P HA 0.292 nan 4.420 nan 0.000 0.275 281 P C 0.403 177.325 177.300 -0.632 0.000 1.228 281 P CA -0.261 62.196 63.100 -1.073 0.000 0.786 281 P CB 1.061 32.534 31.700 -0.378 0.000 0.927 282 G N 1.536 110.110 108.800 -0.377 0.000 2.695 282 G HA2 0.288 4.242 3.960 -0.010 0.000 0.213 282 G HA3 0.288 4.242 3.960 -0.010 0.000 0.213 282 G C 0.353 174.910 174.900 -0.571 0.000 1.406 282 G CA -0.445 44.508 45.100 -0.244 0.000 1.049 282 G HN 0.692 nan 8.290 nan 0.000 0.573 283 N N -1.054 117.476 118.700 -0.284 0.000 2.162 283 N HA 0.167 4.901 4.740 -0.010 0.000 0.232 283 N C 0.380 175.913 175.510 0.038 0.000 1.361 283 N CA 0.197 53.067 53.050 -0.300 0.000 0.786 283 N CB 0.202 38.549 38.487 -0.235 0.000 1.290 283 N HN 0.675 nan 8.380 nan 0.000 0.505 284 G N 0.470 109.390 108.800 0.200 0.000 2.522 284 G HA2 0.379 4.333 3.960 -0.010 0.000 0.304 284 G HA3 0.379 4.333 3.960 -0.010 0.000 0.304 284 G C 0.528 175.512 174.900 0.140 0.000 1.210 284 G CA -0.652 44.545 45.100 0.163 0.000 0.960 284 G HN 0.126 nan 8.290 nan 0.000 0.497 285 R N -0.972 119.487 120.500 -0.069 0.000 2.200 285 R HA 0.091 4.425 4.340 -0.010 0.000 0.208 285 R C -0.162 175.700 176.300 -0.729 0.000 1.033 285 R CA 0.761 56.619 56.100 -0.404 0.000 1.000 285 R CB 0.099 30.027 30.300 -0.619 0.000 0.906 285 R HN 0.403 nan 8.270 nan 0.000 0.462 286 F N 0.917 120.821 119.950 -0.077 0.000 2.597 286 F HA 0.279 4.799 4.527 -0.010 0.000 0.336 286 F C -0.658 175.096 175.800 -0.077 0.000 1.432 286 F CA -1.178 56.543 58.000 -0.464 0.000 1.120 286 F CB 0.578 39.139 39.000 -0.732 0.000 1.253 286 F HN -0.287 nan 8.300 nan 0.000 0.546 287 D N 1.573 122.128 120.400 0.258 0.000 2.280 287 D HA 0.225 4.859 4.640 -0.010 0.000 0.243 287 D C 0.083 176.629 176.300 0.410 0.000 1.129 287 D CA 0.001 54.219 54.000 0.363 0.000 0.848 287 D CB 2.652 43.714 40.800 0.437 0.000 1.107 287 D HN -0.036 nan 8.370 nan 0.000 0.471 288 V N 4.055 124.178 119.914 0.349 0.000 2.485 288 V HA 0.015 4.129 4.120 -0.010 0.000 0.287 288 V C 1.041 177.164 176.094 0.049 0.000 1.022 288 V CA -0.242 62.158 62.300 0.166 0.000 1.067 288 V CB 0.236 32.116 31.823 0.095 0.000 0.967 288 V HN 0.344 nan 8.190 nan 0.000 0.479 289 L N 8.252 129.407 121.223 -0.112 0.000 2.452 289 L HA 0.336 4.670 4.340 -0.010 0.000 0.267 289 L C -1.656 175.008 176.870 -0.343 0.000 1.188 289 L CA -1.324 53.305 54.840 -0.352 0.000 0.821 289 L CB 1.042 42.894 42.059 -0.344 0.000 1.102 289 L HN 0.484 nan 8.230 nan 0.000 0.470 290 P HA 0.218 nan 4.420 nan 0.000 0.279 290 P C -1.127 176.042 177.300 -0.218 0.000 1.252 290 P CA -0.544 62.357 63.100 -0.333 0.000 0.811 290 P CB 1.016 32.428 31.700 -0.479 0.000 1.035 291 L N 1.940 123.123 121.223 -0.066 0.000 2.290 291 L HA 0.215 4.549 4.340 -0.010 0.000 0.284 291 L C 0.597 177.455 176.870 -0.019 0.000 1.078 291 L CA -0.790 54.046 54.840 -0.007 0.000 0.815 291 L CB 0.405 42.527 42.059 0.106 0.000 1.162 291 L HN 0.234 nan 8.230 nan 0.000 0.435 292 L N 5.993 127.173 121.223 -0.071 0.000 2.353 292 L HA 0.359 4.693 4.340 -0.010 0.000 0.269 292 L C -0.242 176.517 176.870 -0.185 0.000 1.085 292 L CA 0.011 54.721 54.840 -0.216 0.000 0.938 292 L CB 0.203 42.063 42.059 -0.332 0.000 1.312 292 L HN 0.391 nan 8.230 nan 0.000 0.429 293 L N 3.491 124.686 121.223 -0.046 0.000 2.290 293 L HA 0.413 4.747 4.340 -0.010 0.000 0.284 293 L C 0.235 177.063 176.870 -0.070 0.000 1.078 293 L CA -0.144 54.690 54.840 -0.009 0.000 0.815 293 L CB 0.864 42.941 42.059 0.031 0.000 1.162 293 L HN 0.533 nan 8.230 nan 0.000 0.435 294 Q N 3.067 122.848 119.800 -0.033 0.000 2.333 294 Q HA 0.668 5.002 4.340 -0.010 0.000 0.268 294 Q C -1.069 174.902 176.000 -0.047 0.000 1.007 294 Q CA -0.579 55.209 55.803 -0.024 0.000 0.810 294 Q CB 2.059 30.889 28.738 0.153 0.000 1.264 294 Q HN 0.794 nan 8.270 nan 0.000 0.452 295 A N 4.889 127.622 122.820 -0.145 0.000 2.256 295 A HA 0.717 5.031 4.320 -0.010 0.000 0.318 295 A C -2.477 174.847 177.584 -0.434 0.000 1.103 295 A CA -1.793 49.984 52.037 -0.433 0.000 0.860 295 A CB 0.305 19.137 19.000 -0.280 0.000 1.182 295 A HN 0.654 nan 8.150 nan 0.000 0.501 296 P HA 0.060 nan 4.420 nan 0.000 0.262 296 P C -0.831 176.362 177.300 -0.178 0.000 1.182 296 P CA 0.667 63.553 63.100 -0.357 0.000 0.761 296 P CB 0.093 31.575 31.700 -0.364 0.000 0.795 297 D N 0.749 121.090 120.400 -0.098 0.000 2.701 297 D HA -0.193 4.441 4.640 -0.010 0.000 0.235 297 D C -0.115 176.163 176.300 -0.037 0.000 1.155 297 D CA 1.329 55.302 54.000 -0.046 0.000 0.649 297 D CB -0.531 40.246 40.800 -0.038 0.000 1.050 297 D HN 0.470 nan 8.370 nan 0.000 0.425 298 E N -0.180 119.998 120.200 -0.036 0.000 2.343 298 E HA 0.307 4.651 4.350 -0.010 0.000 0.278 298 E C -2.370 174.228 176.600 -0.004 0.000 0.910 298 E CA -1.445 54.939 56.400 -0.026 0.000 0.757 298 E CB 2.518 32.187 29.700 -0.052 0.000 1.218 298 E HN -0.071 nan 8.360 nan 0.000 0.435 299 P HA 0.174 nan 4.420 nan 0.000 0.271 299 P C -2.428 174.812 177.300 -0.100 0.000 1.218 299 P CA -1.103 62.002 63.100 0.008 0.000 0.780 299 P CB -0.241 31.480 31.700 0.035 0.000 0.901 300 P HA 0.108 nan 4.420 nan 0.000 0.268 300 P C -0.426 176.656 177.300 -0.363 0.000 1.205 300 P CA 0.440 63.227 63.100 -0.522 0.000 0.771 300 P CB 0.839 31.726 31.700 -1.355 0.000 0.858 301 E N 1.750 121.805 120.200 -0.243 0.000 2.195 301 E HA 0.401 4.745 4.350 -0.010 0.000 0.271 301 E C -0.292 176.121 176.600 -0.311 0.000 0.923 301 E CA -0.988 55.261 56.400 -0.251 0.000 0.790 301 E CB 1.416 30.985 29.700 -0.217 0.000 1.155 301 E HN 0.400 nan 8.360 nan 0.000 0.402 302 L N 3.007 123.990 121.223 -0.399 0.000 2.349 302 L HA 0.344 4.678 4.340 -0.010 0.000 0.275 302 L C -0.739 175.762 176.870 -0.615 0.000 1.115 302 L CA 0.053 54.686 54.840 -0.345 0.000 0.820 302 L CB 0.210 42.146 42.059 -0.205 0.000 1.135 302 L HN 0.462 nan 8.230 nan 0.000 0.445 303 F N 3.237 123.011 119.950 -0.294 0.000 2.562 303 F HA 0.403 4.924 4.527 -0.009 0.000 0.319 303 F C -0.284 175.324 175.800 -0.320 0.000 1.154 303 F CA -0.520 57.181 58.000 -0.499 0.000 0.931 303 F CB 1.559 40.054 39.000 -0.843 0.000 1.198 303 F HN 0.170 nan 8.300 nan 0.000 0.444 304 L N 4.810 125.983 121.223 -0.082 0.000 2.290 304 L HA 0.372 4.706 4.340 -0.010 0.000 0.284 304 L C -0.367 176.628 176.870 0.208 0.000 1.078 304 L CA -0.580 54.298 54.840 0.063 0.000 0.815 304 L CB 0.912 43.023 42.059 0.086 0.000 1.162 304 L HN 0.510 nan 8.230 nan 0.000 0.435 305 L N 5.673 127.025 121.223 0.216 0.000 2.313 305 L HA 0.268 4.602 4.340 -0.010 0.000 0.282 305 L C -1.940 175.035 176.870 0.176 0.000 1.092 305 L CA -1.735 53.254 54.840 0.249 0.000 0.831 305 L CB 0.676 42.816 42.059 0.136 0.000 1.159 305 L HN 0.323 nan 8.230 nan 0.000 0.442 306 P HA 0.048 nan 4.420 nan 0.000 0.262 306 P C -1.998 175.356 177.300 0.089 0.000 1.199 306 P CA -0.869 62.306 63.100 0.125 0.000 0.763 306 P CB 0.363 32.129 31.700 0.110 0.000 0.790 307 P HA -0.244 nan 4.420 nan 0.000 0.218 307 P C 1.302 178.637 177.300 0.058 0.000 1.146 307 P CA 1.342 64.487 63.100 0.075 0.000 0.820 307 P CB -0.155 31.592 31.700 0.079 0.000 0.778 308 E N -0.351 119.880 120.200 0.051 0.000 2.338 308 E HA -0.113 4.231 4.350 -0.010 0.000 0.197 308 E C 1.723 178.342 176.600 0.031 0.000 1.007 308 E CA 0.944 57.367 56.400 0.038 0.000 0.849 308 E CB -0.987 28.733 29.700 0.033 0.000 0.774 308 E HN 0.332 nan 8.360 nan 0.000 0.506 309 L N 0.716 121.959 121.223 0.033 0.000 2.253 309 L HA 0.080 4.414 4.340 -0.010 0.000 0.205 309 L C 1.018 177.904 176.870 0.027 0.000 1.078 309 L CA 0.118 54.971 54.840 0.022 0.000 0.805 309 L CB 0.261 42.325 42.059 0.008 0.000 0.963 309 L HN -0.117 nan 8.230 nan 0.000 0.459 310 V N 3.005 122.938 119.914 0.031 0.000 2.287 310 V HA 0.026 4.139 4.120 -0.010 0.000 0.246 310 V C 0.183 176.308 176.094 0.051 0.000 1.165 310 V CA -0.273 62.044 62.300 0.028 0.000 1.088 310 V CB 0.213 32.046 31.823 0.017 0.000 1.242 310 V HN 0.089 nan 8.190 nan 0.000 0.497 311 L N 5.459 126.719 121.223 0.061 0.000 2.410 311 L HA 0.384 4.717 4.340 -0.010 0.000 0.273 311 L C 0.207 177.125 176.870 0.079 0.000 1.144 311 L CA 0.780 55.655 54.840 0.059 0.000 0.863 311 L CB 0.384 42.476 42.059 0.056 0.000 1.140 311 L HN 0.622 nan 8.230 nan 0.000 0.463 312 E N 3.219 123.446 120.200 0.046 0.000 2.336 312 E HA 0.602 4.946 4.350 -0.010 0.000 0.267 312 E C -1.477 175.084 176.600 -0.065 0.000 0.906 312 E CA -1.018 55.406 56.400 0.040 0.000 0.781 312 E CB 2.471 32.220 29.700 0.082 0.000 1.261 312 E HN 0.377 nan 8.360 nan 0.000 0.436 313 V N 3.233 123.065 119.914 -0.137 0.000 2.407 313 V HA 0.328 4.442 4.120 -0.010 0.000 0.291 313 V C -2.289 173.712 176.094 -0.156 0.000 1.018 313 V CA -1.822 60.318 62.300 -0.266 0.000 0.842 313 V CB 1.497 32.877 31.823 -0.738 0.000 0.996 313 V HN 0.551 nan 8.190 nan 0.000 0.426 314 P HA 0.276 nan 4.420 nan 0.000 0.282 314 P C -0.711 176.583 177.300 -0.009 0.000 1.262 314 P CA -0.155 62.910 63.100 -0.059 0.000 0.773 314 P CB 1.075 32.754 31.700 -0.034 0.000 0.879 315 L N 3.918 125.170 121.223 0.048 0.000 2.349 315 L HA 0.397 4.731 4.340 -0.010 0.000 0.275 315 L C 1.158 178.201 176.870 0.288 0.000 1.115 315 L CA 0.038 54.981 54.840 0.172 0.000 0.820 315 L CB 0.352 42.572 42.059 0.268 0.000 1.135 315 L HN 0.533 nan 8.230 nan 0.000 0.445 316 E N 1.890 122.241 120.200 0.252 0.000 2.412 316 E HA 0.351 4.694 4.350 -0.010 0.000 0.279 316 E C -1.519 175.082 176.600 0.001 0.000 0.984 316 E CA -0.951 55.603 56.400 0.257 0.000 0.788 316 E CB 2.057 31.874 29.700 0.195 0.000 1.277 316 E HN 0.482 nan 8.360 nan 0.000 0.455 317 H N 1.928 120.818 119.070 -0.301 0.000 2.472 317 H HA 0.284 4.834 4.556 -0.010 0.000 0.338 317 H C -1.787 173.183 175.328 -0.597 0.000 1.133 317 H CA -2.272 53.433 56.048 -0.571 0.000 1.216 317 H CB 2.015 31.357 29.762 -0.702 0.000 1.497 317 H HN 0.421 nan 8.280 nan 0.000 0.500 318 P HA -0.108 nan 4.420 nan 0.000 0.220 318 P C 0.832 178.056 177.300 -0.128 0.000 1.148 318 P CA 1.599 64.331 63.100 -0.613 0.000 0.803 318 P CB 0.438 31.756 31.700 -0.636 0.000 0.782 319 T N -4.810 109.836 114.554 0.152 0.000 2.966 319 T HA 0.212 4.556 4.350 -0.010 0.000 0.254 319 T C 0.816 175.410 174.700 -0.176 0.000 0.961 319 T CA -0.217 61.875 62.100 -0.013 0.000 0.915 319 T CB -0.528 68.337 68.868 -0.005 0.000 1.186 319 T HN -0.057 nan 8.240 nan 0.000 0.505 320 L N 3.214 124.193 121.223 -0.406 0.000 2.375 320 L HA 0.366 4.700 4.340 -0.010 0.000 0.276 320 L C 1.067 177.580 176.870 -0.596 0.000 1.162 320 L CA -0.606 53.802 54.840 -0.721 0.000 0.991 320 L CB 0.610 41.942 42.059 -1.211 0.000 1.315 320 L HN 0.170 nan 8.230 nan 0.000 0.431 321 E N 2.280 122.287 120.200 -0.321 0.000 2.130 321 E HA -0.258 4.086 4.350 -0.010 0.000 0.196 321 E C 1.726 178.289 176.600 -0.062 0.000 0.998 321 E CA 1.623 57.952 56.400 -0.118 0.000 0.806 321 E CB -0.229 29.478 29.700 0.011 0.000 0.738 321 E HN 0.772 nan 8.360 nan 0.000 0.459 322 W N 0.016 121.365 121.300 0.082 0.000 2.595 322 W HA 0.059 4.713 4.660 -0.010 0.000 0.257 322 W C 1.409 177.981 176.519 0.088 0.000 1.267 322 W CA -0.084 57.301 57.345 0.067 0.000 1.300 322 W CB -0.974 28.507 29.460 0.035 0.000 1.120 322 W HN -0.015 nan 8.180 nan 0.000 0.618 323 F N 2.918 122.614 119.950 -0.423 0.000 2.126 323 F HA -0.142 4.379 4.527 -0.010 0.000 0.299 323 F C 2.741 178.540 175.800 -0.001 0.000 1.096 323 F CA 3.053 60.896 58.000 -0.261 0.000 1.255 323 F CB -0.594 38.126 39.000 -0.468 0.000 0.997 323 F HN -0.079 nan 8.300 nan 0.000 0.479 324 A N 0.130 123.060 122.820 0.182 0.000 1.948 324 A HA -0.173 4.141 4.320 -0.010 0.000 0.220 324 A C 2.330 179.962 177.584 0.080 0.000 1.177 324 A CA 1.764 53.887 52.037 0.144 0.000 0.636 324 A CB -1.503 17.566 19.000 0.114 0.000 0.815 324 A HN 0.473 nan 8.150 nan 0.000 0.449 325 A N -0.289 122.586 122.820 0.092 0.000 2.019 325 A HA 0.016 4.329 4.320 -0.010 0.000 0.219 325 A C 1.966 179.583 177.584 0.055 0.000 1.164 325 A CA 1.235 53.324 52.037 0.087 0.000 0.644 325 A CB -0.588 18.488 19.000 0.126 0.000 0.805 325 A HN 0.505 nan 8.150 nan 0.000 0.449 326 L N -1.004 120.220 121.223 0.001 0.000 2.447 326 L HA -0.076 4.258 4.340 -0.010 0.000 0.225 326 L C 1.894 178.779 176.870 0.025 0.000 1.148 326 L CA 0.701 55.519 54.840 -0.037 0.000 0.808 326 L CB -0.768 41.152 42.059 -0.232 0.000 0.928 326 L HN 0.606 nan 8.230 nan 0.000 0.448 327 G N 0.300 109.121 108.800 0.035 0.000 2.168 327 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.257 327 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.257 327 G C 0.312 175.256 174.900 0.074 0.000 0.997 327 G CA 0.018 45.165 45.100 0.078 0.000 0.708 327 G HN 0.269 nan 8.290 nan 0.000 0.520 328 L N -0.091 121.136 121.223 0.007 0.000 2.452 328 L HA 0.657 4.991 4.340 -0.010 0.000 0.267 328 L C 1.186 177.857 176.870 -0.333 0.000 1.188 328 L CA -0.053 54.722 54.840 -0.110 0.000 0.821 328 L CB 0.662 42.729 42.059 0.014 0.000 1.102 328 L HN 0.616 nan 8.230 nan 0.000 0.470 329 R N 1.624 121.686 120.500 -0.729 0.000 2.728 329 R HA 0.455 4.789 4.340 -0.010 0.000 0.274 329 R C -2.197 173.976 176.300 -0.211 0.000 1.032 329 R CA -1.039 54.794 56.100 -0.446 0.000 0.866 329 R CB 1.546 31.564 30.300 -0.469 0.000 1.263 329 R HN 0.666 nan 8.270 nan 0.000 0.475 330 W N 1.785 122.998 121.300 -0.144 0.000 3.213 330 W HA 0.344 4.998 4.660 -0.011 0.000 0.318 330 W C -1.181 175.404 176.519 0.110 0.000 1.248 330 W CA -0.976 56.390 57.345 0.036 0.000 1.187 330 W CB 1.900 31.289 29.460 -0.119 0.000 1.403 330 W HN 0.696 nan 8.180 nan 0.000 0.556 331 Y N 1.184 121.360 120.300 -0.207 0.000 2.314 331 Y HA 0.520 5.063 4.550 -0.011 0.000 0.334 331 Y C 0.823 176.920 175.900 0.330 0.000 1.266 331 Y CA 0.257 58.342 58.100 -0.025 0.000 1.391 331 Y CB 0.205 38.521 38.460 -0.241 0.000 1.306 331 Y HN 0.342 nan 8.280 nan 0.000 0.558 332 A N 2.005 125.090 122.820 0.442 0.000 1.975 332 A HA 0.078 4.392 4.320 -0.010 0.000 0.215 332 A C 0.502 178.396 177.584 0.518 0.000 1.170 332 A CA 0.319 52.658 52.037 0.504 0.000 0.656 332 A CB -0.263 18.908 19.000 0.284 0.000 0.821 332 A HN 0.662 nan 8.150 nan 0.000 0.449 333 L N 2.048 123.542 121.223 0.451 0.000 2.262 333 L HA 0.401 4.735 4.340 -0.010 0.000 0.288 333 L C -2.527 174.515 176.870 0.287 0.000 1.035 333 L CA -2.210 52.812 54.840 0.304 0.000 0.820 333 L CB 1.478 43.645 42.059 0.180 0.000 1.204 333 L HN -0.016 nan 8.230 nan 0.000 0.424 334 P HA 0.315 nan 4.420 nan 0.000 0.283 334 P C -1.393 175.822 177.300 -0.142 0.000 1.412 334 P CA -0.296 62.680 63.100 -0.206 0.000 0.912 334 P CB 1.180 32.300 31.700 -0.965 0.000 1.132 335 A N 4.514 127.265 122.820 -0.115 0.000 2.340 335 A HA 0.465 4.778 4.320 -0.010 0.000 0.297 335 A C -0.226 177.150 177.584 -0.347 0.000 1.195 335 A CA -0.678 51.217 52.037 -0.237 0.000 0.769 335 A CB 1.002 19.881 19.000 -0.202 0.000 1.163 335 A HN 0.294 nan 8.150 nan 0.000 0.472 336 V N 2.912 122.442 119.914 -0.639 0.000 2.530 336 V HA 0.344 4.458 4.120 -0.010 0.000 0.282 336 V C 1.018 176.697 176.094 -0.692 0.000 1.048 336 V CA 0.860 62.747 62.300 -0.689 0.000 0.997 336 V CB 1.192 32.439 31.823 -0.961 0.000 0.987 336 V HN 1.086 nan 8.190 nan 0.000 0.477 337 S N 1.415 116.920 115.700 -0.325 0.000 2.900 337 S HA 0.080 4.543 4.470 -0.010 0.000 0.253 337 S C 0.700 175.277 174.600 -0.039 0.000 1.029 337 S CA -0.126 57.968 58.200 -0.177 0.000 1.096 337 S CB -0.162 62.970 63.200 -0.112 0.000 1.067 337 S HN 0.818 nan 8.310 nan 0.000 0.610 338 N N 0.947 119.634 118.700 -0.022 0.000 2.171 338 N HA 0.284 5.018 4.740 -0.010 0.000 0.212 338 N C -0.034 175.526 175.510 0.082 0.000 1.184 338 N CA -0.320 52.758 53.050 0.047 0.000 0.888 338 N CB -0.194 38.332 38.487 0.064 0.000 1.038 338 N HN 0.351 nan 8.380 nan 0.000 0.517 339 M N 0.858 120.520 119.600 0.104 0.000 2.288 339 M HA 0.301 4.775 4.480 -0.010 0.000 0.334 339 M C -0.339 176.099 176.300 0.230 0.000 1.150 339 M CA -0.755 54.654 55.300 0.182 0.000 1.118 339 M CB 2.141 34.894 32.600 0.254 0.000 1.501 339 M HN 0.052 nan 8.290 nan 0.000 0.462 340 L N 3.438 124.775 121.223 0.191 0.000 2.275 340 L HA 0.429 4.763 4.340 -0.010 0.000 0.288 340 L C -1.149 175.822 176.870 0.168 0.000 1.046 340 L CA -0.921 54.020 54.840 0.170 0.000 0.805 340 L CB 0.933 43.045 42.059 0.090 0.000 1.193 340 L HN 0.562 nan 8.230 nan 0.000 0.426 341 L N 5.670 126.985 121.223 0.153 0.000 2.260 341 L HA 0.366 4.700 4.340 -0.010 0.000 0.289 341 L C -0.287 176.586 176.870 0.006 0.000 1.057 341 L CA 0.323 55.114 54.840 -0.082 0.000 0.811 341 L CB 0.976 42.952 42.059 -0.139 0.000 1.184 341 L HN 0.695 nan 8.230 nan 0.000 0.429 342 E N 6.489 126.621 120.200 -0.112 0.000 2.133 342 E HA 0.461 4.804 4.350 -0.010 0.000 0.274 342 E C -1.482 175.038 176.600 -0.133 0.000 0.930 342 E CA -0.511 55.870 56.400 -0.032 0.000 0.770 342 E CB 0.916 30.629 29.700 0.022 0.000 1.104 342 E HN 0.733 nan 8.360 nan 0.000 0.403 343 I N 3.471 123.979 120.570 -0.104 0.000 2.500 343 I HA 0.293 4.457 4.170 -0.010 0.000 0.286 343 I C 0.654 176.578 176.117 -0.321 0.000 1.063 343 I CA -0.778 60.321 61.300 -0.334 0.000 1.062 343 I CB 1.952 39.655 38.000 -0.495 0.000 1.223 343 I HN 0.872 nan 8.210 nan 0.000 0.435 344 G N 4.206 112.846 108.800 -0.266 0.000 2.341 344 G HA2 -0.111 3.842 3.960 -0.010 0.000 0.292 344 G HA3 -0.111 3.842 3.960 -0.010 0.000 0.292 344 G C 1.026 176.037 174.900 0.186 0.000 1.021 344 G CA 0.819 45.955 45.100 0.060 0.000 0.905 344 G HN 1.559 nan 8.290 nan 0.000 0.508 345 G N -1.923 106.940 108.800 0.105 0.000 2.268 345 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.240 345 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.240 345 G C 0.575 175.500 174.900 0.043 0.000 1.010 345 G CA 0.436 45.603 45.100 0.111 0.000 0.618 345 G HN 1.307 nan 8.290 nan 0.000 0.516 346 L N 0.967 122.181 121.223 -0.015 0.000 2.417 346 L HA 0.576 4.910 4.340 -0.010 0.000 0.268 346 L C 0.376 177.165 176.870 -0.135 0.000 1.158 346 L CA -0.213 54.528 54.840 -0.165 0.000 0.819 346 L CB 0.895 42.786 42.059 -0.281 0.000 1.112 346 L HN 0.214 nan 8.230 nan 0.000 0.458 347 E N 2.347 122.375 120.200 -0.287 0.000 2.199 347 E HA 0.398 4.742 4.350 -0.010 0.000 0.265 347 E C -1.531 174.848 176.600 -0.367 0.000 0.882 347 E CA -0.454 55.842 56.400 -0.173 0.000 0.759 347 E CB 1.866 31.508 29.700 -0.098 0.000 1.148 347 E HN 0.267 nan 8.360 nan 0.000 0.412 348 F N 3.208 123.135 119.950 -0.038 0.000 2.363 348 F HA 0.304 4.826 4.527 -0.009 0.000 0.366 348 F C -1.859 173.973 175.800 0.052 0.000 1.083 348 F CA -2.236 55.765 58.000 0.003 0.000 1.176 348 F CB 1.330 40.314 39.000 -0.028 0.000 1.432 348 F HN 0.357 nan 8.300 nan 0.000 0.482 349 P HA -0.108 nan 4.420 nan 0.000 0.223 349 P C -0.075 177.339 177.300 0.190 0.000 1.144 349 P CA 0.905 64.088 63.100 0.138 0.000 0.783 349 P CB 0.401 32.157 31.700 0.093 0.000 0.771 350 A N -0.377 122.601 122.820 0.263 0.000 2.357 350 A HA 0.736 5.049 4.320 -0.010 0.000 0.295 350 A C -0.592 177.215 177.584 0.372 0.000 1.121 350 A CA -0.271 51.947 52.037 0.302 0.000 0.742 350 A CB 0.992 20.169 19.000 0.294 0.000 1.181 350 A HN -0.022 nan 8.150 nan 0.000 0.454 351 A N 3.985 126.985 122.820 0.300 0.000 2.881 351 A HA 0.581 4.894 4.320 -0.010 0.000 0.265 351 A C -3.166 174.537 177.584 0.198 0.000 1.297 351 A CA -0.700 51.464 52.037 0.211 0.000 0.989 351 A CB 0.276 19.383 19.000 0.177 0.000 1.421 351 A HN 0.532 nan 8.150 nan 0.000 0.688 352 P HA 0.462 nan 4.420 nan 0.000 0.268 352 P C -0.687 176.563 177.300 -0.084 0.000 1.204 352 P CA 0.441 63.457 63.100 -0.141 0.000 0.768 352 P CB 0.239 31.822 31.700 -0.196 0.000 0.842 353 F N -0.254 119.605 119.950 -0.153 0.000 2.603 353 F HA 0.805 5.326 4.527 -0.010 0.000 0.317 353 F C -0.571 175.113 175.800 -0.193 0.000 1.066 353 F CA -1.195 56.707 58.000 -0.162 0.000 0.941 353 F CB 1.672 40.451 39.000 -0.369 0.000 1.291 353 F HN 0.445 nan 8.300 nan 0.000 0.472 354 S N -0.029 115.731 115.700 0.101 0.000 2.565 354 S HA 0.890 5.354 4.470 -0.010 0.000 0.269 354 S C -0.806 173.729 174.600 -0.108 0.000 1.153 354 S CA -0.162 58.032 58.200 -0.010 0.000 0.835 354 S CB 1.392 64.642 63.200 0.083 0.000 1.122 354 S HN 1.535 nan 8.310 nan 0.000 0.462 355 G N 0.011 108.708 108.800 -0.172 0.000 3.193 355 G HA2 0.689 4.643 3.960 -0.010 0.000 0.186 355 G HA3 0.689 4.643 3.960 -0.010 0.000 0.186 355 G C -1.360 173.549 174.900 0.016 0.000 1.536 355 G CA 0.011 44.942 45.100 -0.282 0.000 0.943 355 G HN 1.357 nan 8.290 nan 0.000 0.781 356 W N -1.401 119.891 121.300 -0.014 0.000 3.248 356 W HA 0.779 5.431 4.660 -0.013 0.000 0.311 356 W C -1.871 174.640 176.519 -0.013 0.000 1.258 356 W CA -2.118 55.233 57.345 0.010 0.000 1.191 356 W CB 0.364 29.865 29.460 0.069 0.000 1.389 356 W HN 0.345 nan 8.180 nan 0.000 0.561 357 Y N 2.988 123.460 120.300 0.287 0.000 2.397 357 Y HA 0.289 4.833 4.550 -0.010 0.000 0.335 357 Y C 0.817 176.770 175.900 0.087 0.000 1.213 357 Y CA -0.573 57.591 58.100 0.107 0.000 1.391 357 Y CB 1.142 39.584 38.460 -0.031 0.000 1.293 357 Y HN 0.501 nan 8.280 nan 0.000 0.557 358 M N 2.888 122.653 119.600 0.275 0.000 2.129 358 M HA 0.197 4.671 4.480 -0.010 0.000 0.348 358 M C 1.090 177.400 176.300 0.017 0.000 1.116 358 M CA -0.274 55.107 55.300 0.136 0.000 1.022 358 M CB 1.013 33.676 32.600 0.105 0.000 1.599 358 M HN 0.878 nan 8.290 nan 0.000 0.449 359 S N 1.918 117.583 115.700 -0.059 0.000 2.406 359 S HA -0.280 4.183 4.470 -0.010 0.000 0.242 359 S C 1.547 176.045 174.600 -0.171 0.000 1.079 359 S CA 2.614 60.720 58.200 -0.156 0.000 1.133 359 S CB -1.704 61.445 63.200 -0.086 0.000 1.005 359 S HN 0.927 nan 8.310 nan 0.000 0.443 360 T N -0.431 114.064 114.554 -0.099 0.000 2.849 360 T HA -0.079 4.265 4.350 -0.010 0.000 0.270 360 T C 1.626 176.217 174.700 -0.183 0.000 1.066 360 T CA 1.535 63.542 62.100 -0.155 0.000 1.130 360 T CB -0.586 68.168 68.868 -0.191 0.000 0.864 360 T HN 0.515 nan 8.240 nan 0.000 0.481 361 E N 1.027 121.136 120.200 -0.153 0.000 2.150 361 E HA 0.036 4.380 4.350 -0.010 0.000 0.193 361 E C 1.844 178.223 176.600 -0.368 0.000 0.985 361 E CA 0.902 57.214 56.400 -0.146 0.000 0.814 361 E CB -0.405 29.327 29.700 0.054 0.000 0.752 361 E HN 0.713 nan 8.360 nan 0.000 0.466 362 I N -1.183 119.046 120.570 -0.568 0.000 2.385 362 I HA 0.049 4.212 4.170 -0.010 0.000 0.244 362 I C 2.284 178.059 176.117 -0.570 0.000 1.089 362 I CA 0.852 61.621 61.300 -0.884 0.000 1.410 362 I CB -0.360 37.026 38.000 -1.023 0.000 1.117 362 I HN 0.189 nan 8.210 nan 0.000 0.429 363 G N -0.150 108.430 108.800 -0.366 0.000 2.448 363 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.218 363 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.218 363 G C 1.584 176.382 174.900 -0.171 0.000 1.135 363 G CA 1.152 46.120 45.100 -0.220 0.000 0.784 363 G HN 0.260 nan 8.290 nan 0.000 0.543 364 T N -0.386 114.053 114.554 -0.193 0.000 3.071 364 T HA 0.120 4.464 4.350 -0.010 0.000 0.239 364 T C 2.505 177.115 174.700 -0.149 0.000 0.997 364 T CA 0.079 62.086 62.100 -0.154 0.000 1.134 364 T CB 0.232 69.000 68.868 -0.168 0.000 0.928 364 T HN 0.007 nan 8.240 nan 0.000 0.453 365 R N 2.003 122.400 120.500 -0.171 0.000 2.052 365 R HA 0.223 4.556 4.340 -0.010 0.000 0.224 365 R C 2.137 178.344 176.300 -0.154 0.000 1.149 365 R CA 0.911 56.925 56.100 -0.142 0.000 0.962 365 R CB -1.145 29.093 30.300 -0.104 0.000 0.856 365 R HN 0.287 nan 8.270 nan 0.000 0.433 366 N N 1.092 119.649 118.700 -0.237 0.000 2.084 366 N HA -0.080 4.654 4.740 -0.010 0.000 0.190 366 N C 1.977 177.401 175.510 -0.142 0.000 1.030 366 N CA 1.133 54.030 53.050 -0.256 0.000 0.849 366 N CB -0.213 37.811 38.487 -0.772 0.000 1.012 366 N HN 0.167 nan 8.380 nan 0.000 0.423 367 L N -0.598 120.488 121.223 -0.227 0.000 2.307 367 L HA 0.050 4.384 4.340 -0.010 0.000 0.211 367 L C 1.540 178.429 176.870 0.031 0.000 1.099 367 L CA 0.458 55.250 54.840 -0.080 0.000 0.816 367 L CB 0.126 42.118 42.059 -0.111 0.000 0.952 367 L HN 0.173 nan 8.230 nan 0.000 0.455 368 C N -1.756 117.531 119.300 -0.021 0.000 3.019 368 C HA 0.171 4.625 4.460 -0.010 0.000 0.295 368 C C 0.734 175.713 174.990 -0.018 0.000 1.256 368 C CA -0.927 58.093 59.018 0.003 0.000 1.706 368 C CB -0.232 27.500 27.740 -0.013 0.000 2.153 368 C HN 0.294 nan 8.230 nan 0.000 0.618 369 D N 2.351 122.708 120.400 -0.073 0.000 2.525 369 D HA 0.061 4.694 4.640 -0.010 0.000 0.235 369 D C -1.444 174.808 176.300 -0.081 0.000 1.137 369 D CA -0.910 53.011 54.000 -0.132 0.000 0.868 369 D CB 0.624 41.196 40.800 -0.379 0.000 1.180 369 D HN 0.136 nan 8.370 nan 0.000 0.465 370 P HA -0.141 nan 4.420 nan 0.000 0.215 370 P C 0.778 178.142 177.300 0.108 0.000 1.153 370 P CA 1.236 64.392 63.100 0.094 0.000 0.853 370 P CB -0.013 31.773 31.700 0.143 0.000 0.788 371 H N -2.170 116.916 119.070 0.028 0.000 2.566 371 H HA 0.288 4.837 4.556 -0.010 0.000 0.280 371 H C 0.846 176.196 175.328 0.036 0.000 1.042 371 H CA 0.225 56.288 56.048 0.026 0.000 1.168 371 H CB -0.194 29.581 29.762 0.022 0.000 1.340 371 H HN 0.022 nan 8.280 nan 0.000 0.597 372 R N -0.395 120.026 120.500 -0.131 0.000 3.066 372 R HA 0.168 4.501 4.340 -0.010 0.000 0.143 372 R C 1.222 177.515 176.300 -0.012 0.000 1.187 372 R CA -0.786 55.277 56.100 -0.062 0.000 0.722 372 R CB -0.803 29.470 30.300 -0.045 0.000 1.366 372 R HN 0.077 nan 8.270 nan 0.000 0.421 373 Y N 1.462 121.775 120.300 0.022 0.000 2.256 373 Y HA -0.170 4.374 4.550 -0.010 0.000 0.288 373 Y C 0.809 176.732 175.900 0.038 0.000 1.155 373 Y CA 1.621 59.749 58.100 0.048 0.000 1.203 373 Y CB -0.456 38.064 38.460 0.099 0.000 0.980 373 Y HN 0.607 nan 8.280 nan 0.000 0.530 374 N N 0.073 118.869 118.700 0.161 0.000 2.667 374 N HA -0.220 4.514 4.740 -0.010 0.000 0.263 374 N C 0.269 175.863 175.510 0.141 0.000 1.038 374 N CA 0.637 53.756 53.050 0.116 0.000 0.749 374 N CB -1.150 37.387 38.487 0.083 0.000 0.892 374 N HN 0.592 nan 8.380 nan 0.000 0.546 375 I N -3.010 117.658 120.570 0.162 0.000 3.883 375 I HA 0.146 4.310 4.170 -0.010 0.000 0.326 375 I C 1.524 177.742 176.117 0.168 0.000 1.283 375 I CA -0.469 60.928 61.300 0.161 0.000 1.161 375 I CB -0.038 38.065 38.000 0.172 0.000 1.012 375 I HN 0.185 nan 8.210 nan 0.000 0.421 376 L N 1.837 123.161 121.223 0.169 0.000 1.971 376 L HA -0.229 4.105 4.340 -0.010 0.000 0.215 376 L C 2.607 179.660 176.870 0.305 0.000 1.072 376 L CA 2.300 57.267 54.840 0.211 0.000 0.758 376 L CB -0.789 41.367 42.059 0.162 0.000 0.889 376 L HN 0.483 nan 8.230 nan 0.000 0.433 377 E N -1.152 119.233 120.200 0.308 0.000 2.110 377 E HA -0.238 4.105 4.350 -0.010 0.000 0.193 377 E C 1.753 178.409 176.600 0.093 0.000 0.988 377 E CA 1.314 57.862 56.400 0.246 0.000 0.804 377 E CB 0.010 29.806 29.700 0.161 0.000 0.745 377 E HN 0.516 nan 8.360 nan 0.000 0.458 378 D N -0.087 120.369 120.400 0.092 0.000 2.104 378 D HA -0.154 4.480 4.640 -0.010 0.000 0.194 378 D C 2.047 178.377 176.300 0.050 0.000 0.994 378 D CA 1.206 55.231 54.000 0.042 0.000 0.830 378 D CB -0.217 40.615 40.800 0.053 0.000 0.959 378 D HN 0.122 nan 8.370 nan 0.000 0.452 379 V N 1.489 121.494 119.914 0.151 0.000 2.407 379 V HA -0.213 3.900 4.120 -0.010 0.000 0.248 379 V C 2.542 178.768 176.094 0.221 0.000 1.055 379 V CA 1.672 64.128 62.300 0.259 0.000 1.049 379 V CB -0.782 31.267 31.823 0.377 0.000 0.662 379 V HN 0.168 nan 8.190 nan 0.000 0.455 380 A N -0.081 122.862 122.820 0.205 0.000 1.908 380 A HA -0.171 4.143 4.320 -0.010 0.000 0.218 380 A C 2.392 179.977 177.584 0.001 0.000 1.181 380 A CA 2.172 54.318 52.037 0.181 0.000 0.627 380 A CB -0.709 18.476 19.000 0.309 0.000 0.818 380 A HN 0.342 nan 8.150 nan 0.000 0.445 381 V N -1.110 118.753 119.914 -0.086 0.000 2.427 381 V HA -0.292 3.822 4.120 -0.010 0.000 0.248 381 V C 2.594 178.565 176.094 -0.206 0.000 1.051 381 V CA 1.953 64.157 62.300 -0.160 0.000 1.048 381 V CB -0.988 30.737 31.823 -0.164 0.000 0.666 381 V HN 0.710 nan 8.190 nan 0.000 0.456 382 C N -0.551 118.583 119.300 -0.278 0.000 2.435 382 C HA -0.080 4.374 4.460 -0.010 0.000 0.279 382 C C 2.683 177.334 174.990 -0.566 0.000 1.321 382 C CA 0.840 59.474 59.018 -0.641 0.000 1.752 382 C CB -0.896 26.203 27.740 -1.069 0.000 1.959 382 C HN 0.522 nan 8.230 nan 0.000 0.500 383 M N -0.105 119.429 119.600 -0.111 0.000 2.630 383 M HA -0.024 4.449 4.480 -0.010 0.000 0.254 383 M C 0.546 176.868 176.300 0.037 0.000 1.092 383 M CA 1.125 56.512 55.300 0.145 0.000 1.087 383 M CB -0.449 32.297 32.600 0.244 0.000 1.453 383 M HN 0.318 nan 8.290 nan 0.000 0.509 384 D N 1.024 121.385 120.400 -0.065 0.000 2.716 384 D HA -0.145 4.489 4.640 -0.010 0.000 0.239 384 D C -1.018 175.262 176.300 -0.033 0.000 1.125 384 D CA 0.368 54.327 54.000 -0.068 0.000 0.681 384 D CB -0.884 39.883 40.800 -0.054 0.000 1.070 384 D HN 0.288 nan 8.370 nan 0.000 0.432 385 L N -0.027 121.177 121.223 -0.032 0.000 2.375 385 L HA 0.416 4.749 4.340 -0.010 0.000 0.268 385 L C 0.817 177.630 176.870 -0.096 0.000 1.058 385 L CA -0.943 53.893 54.840 -0.007 0.000 0.803 385 L CB 0.947 43.060 42.059 0.090 0.000 1.212 385 L HN 0.033 nan 8.230 nan 0.000 0.451 386 D N 0.718 121.082 120.400 -0.060 0.000 2.383 386 D HA 0.011 4.645 4.640 -0.010 0.000 0.245 386 D C 0.971 177.099 176.300 -0.287 0.000 1.263 386 D CA -0.117 53.813 54.000 -0.115 0.000 0.936 386 D CB 0.839 41.626 40.800 -0.023 0.000 1.053 386 D HN 0.601 nan 8.370 nan 0.000 0.507 387 T N 0.718 114.944 114.554 -0.545 0.000 3.169 387 T HA 0.096 4.440 4.350 -0.010 0.000 0.250 387 T C 1.603 175.984 174.700 -0.531 0.000 1.111 387 T CA 0.022 61.448 62.100 -1.123 0.000 1.010 387 T CB 0.137 68.282 68.868 -1.204 0.000 0.984 387 T HN 0.237 nan 8.240 nan 0.000 0.537 388 R N 0.514 120.875 120.500 -0.233 0.000 2.093 388 R HA 0.124 4.458 4.340 -0.010 0.000 0.224 388 R C 1.092 177.413 176.300 0.035 0.000 1.101 388 R CA 0.850 56.902 56.100 -0.080 0.000 0.979 388 R CB -0.094 30.172 30.300 -0.056 0.000 0.877 388 R HN 0.305 nan 8.270 nan 0.000 0.441 389 T N -1.107 113.503 114.554 0.095 0.000 2.885 389 T HA 0.132 4.476 4.350 -0.010 0.000 0.285 389 T C 1.106 175.999 174.700 0.322 0.000 1.019 389 T CA -0.597 61.603 62.100 0.166 0.000 1.010 389 T CB 1.839 70.769 68.868 0.103 0.000 1.022 389 T HN 0.268 nan 8.240 nan 0.000 0.466 390 T N 0.550 115.247 114.554 0.238 0.000 3.023 390 T HA -0.009 4.335 4.350 -0.010 0.000 0.266 390 T C 1.955 176.704 174.700 0.083 0.000 1.093 390 T CA 1.100 63.295 62.100 0.157 0.000 1.129 390 T CB -0.281 68.621 68.868 0.057 0.000 0.899 390 T HN 0.437 nan 8.240 nan 0.000 0.491 391 S N 2.424 118.181 115.700 0.095 0.000 2.419 391 S HA -0.101 4.362 4.470 -0.010 0.000 0.233 391 S C 2.337 176.983 174.600 0.077 0.000 1.016 391 S CA 1.246 59.484 58.200 0.063 0.000 0.974 391 S CB -0.561 62.673 63.200 0.056 0.000 0.786 391 S HN 0.874 nan 8.310 nan 0.000 0.492 392 S N 1.603 117.386 115.700 0.139 0.000 2.515 392 S HA 0.104 4.568 4.470 -0.010 0.000 0.231 392 S C 0.869 175.546 174.600 0.128 0.000 0.987 392 S CA 0.192 58.481 58.200 0.149 0.000 0.936 392 S CB -0.790 62.536 63.200 0.210 0.000 0.766 392 S HN 0.477 nan 8.310 nan 0.000 0.528 393 L N 0.704 121.966 121.223 0.066 0.000 3.717 393 L HA -0.167 4.166 4.340 -0.010 0.000 0.414 393 L C 1.571 178.433 176.870 -0.014 0.000 1.228 393 L CA 0.665 55.478 54.840 -0.046 0.000 0.918 393 L CB -2.500 39.545 42.059 -0.022 0.000 1.865 393 L HN 0.743 nan 8.230 nan 0.000 0.922 394 W N -0.157 121.155 121.300 0.019 0.000 2.363 394 W HA -0.140 4.514 4.660 -0.010 0.000 0.296 394 W C 1.738 178.275 176.519 0.031 0.000 1.212 394 W CA 1.239 58.599 57.345 0.026 0.000 1.260 394 W CB -0.679 28.795 29.460 0.023 0.000 1.131 394 W HN 0.279 nan 8.180 nan 0.000 0.530 395 K N 1.066 121.036 120.400 -0.717 0.000 2.026 395 K HA -0.169 4.144 4.320 -0.010 0.000 0.208 395 K C 1.578 178.042 176.600 -0.226 0.000 1.048 395 K CA 2.397 58.312 56.287 -0.621 0.000 0.929 395 K CB -0.370 31.596 32.500 -0.891 0.000 0.713 395 K HN -0.012 nan 8.250 nan 0.000 0.439 396 D N 0.643 120.921 120.400 -0.204 0.000 2.097 396 D HA -0.138 4.495 4.640 -0.010 0.000 0.195 396 D C 1.679 177.963 176.300 -0.027 0.000 0.989 396 D CA 1.333 55.272 54.000 -0.102 0.000 0.827 396 D CB -0.014 40.733 40.800 -0.089 0.000 0.966 396 D HN 0.111 nan 8.370 nan 0.000 0.456 397 K N 0.299 120.708 120.400 0.016 0.000 2.057 397 K HA 0.007 4.320 4.320 -0.010 0.000 0.207 397 K C 2.130 178.790 176.600 0.100 0.000 1.049 397 K CA 1.141 57.469 56.287 0.068 0.000 0.931 397 K CB -0.102 32.459 32.500 0.102 0.000 0.714 397 K HN 0.088 nan 8.250 nan 0.000 0.440 398 A N 1.271 124.172 122.820 0.136 0.000 1.930 398 A HA -0.058 4.256 4.320 -0.010 0.000 0.217 398 A C 2.334 179.996 177.584 0.130 0.000 1.175 398 A CA 1.661 53.806 52.037 0.181 0.000 0.627 398 A CB -0.648 18.511 19.000 0.264 0.000 0.815 398 A HN 0.316 nan 8.150 nan 0.000 0.443 399 A N -0.351 122.507 122.820 0.064 0.000 1.877 399 A HA -0.026 4.288 4.320 -0.010 0.000 0.216 399 A C 2.206 179.799 177.584 0.016 0.000 1.186 399 A CA 1.808 53.859 52.037 0.023 0.000 0.620 399 A CB -1.074 17.905 19.000 -0.035 0.000 0.822 399 A HN 0.412 nan 8.150 nan 0.000 0.443 400 V N 0.449 120.374 119.914 0.018 0.000 2.324 400 V HA -0.268 3.846 4.120 -0.010 0.000 0.250 400 V C 2.596 178.709 176.094 0.031 0.000 1.060 400 V CA 2.306 64.621 62.300 0.025 0.000 1.042 400 V CB -0.786 31.060 31.823 0.038 0.000 0.650 400 V HN 0.515 nan 8.190 nan 0.000 0.450 401 E N -0.118 120.118 120.200 0.060 0.000 2.072 401 E HA -0.113 4.231 4.350 -0.010 0.000 0.191 401 E C 2.141 178.735 176.600 -0.010 0.000 0.985 401 E CA 1.198 57.646 56.400 0.079 0.000 0.801 401 E CB -0.325 29.446 29.700 0.119 0.000 0.750 401 E HN 0.595 nan 8.360 nan 0.000 0.452 402 I N 1.542 122.128 120.570 0.027 0.000 2.226 402 I HA -0.264 3.900 4.170 -0.010 0.000 0.245 402 I C 2.074 178.148 176.117 -0.072 0.000 1.100 402 I CA 0.865 62.173 61.300 0.013 0.000 1.374 402 I CB -0.358 37.719 38.000 0.127 0.000 1.057 402 I HN 0.090 nan 8.210 nan 0.000 0.413 403 N N 0.643 119.308 118.700 -0.058 0.000 2.142 403 N HA -0.123 4.610 4.740 -0.010 0.000 0.186 403 N C 1.999 177.458 175.510 -0.085 0.000 1.023 403 N CA 1.217 54.224 53.050 -0.071 0.000 0.852 403 N CB -0.103 38.361 38.487 -0.038 0.000 0.998 403 N HN 0.165 nan 8.380 nan 0.000 0.424 404 V N 1.970 121.821 119.914 -0.105 0.000 2.392 404 V HA -0.224 3.890 4.120 -0.010 0.000 0.249 404 V C 2.489 178.426 176.094 -0.261 0.000 1.059 404 V CA 1.814 64.011 62.300 -0.172 0.000 1.051 404 V CB -0.805 30.877 31.823 -0.234 0.000 0.658 404 V HN 0.288 nan 8.190 nan 0.000 0.455 405 A N -0.310 122.302 122.820 -0.347 0.000 1.877 405 A HA -0.153 4.161 4.320 -0.010 0.000 0.216 405 A C 2.400 179.924 177.584 -0.100 0.000 1.186 405 A CA 2.016 53.828 52.037 -0.375 0.000 0.620 405 A CB -0.679 17.881 19.000 -0.734 0.000 0.822 405 A HN 0.325 nan 8.150 nan 0.000 0.443 406 V N 0.121 119.994 119.914 -0.069 0.000 2.255 406 V HA -0.294 3.820 4.120 -0.010 0.000 0.247 406 V C 2.600 178.736 176.094 0.070 0.000 1.051 406 V CA 2.147 64.460 62.300 0.022 0.000 1.018 406 V CB -0.830 30.927 31.823 -0.109 0.000 0.641 406 V HN 0.573 nan 8.190 nan 0.000 0.445 407 L N -0.620 120.594 121.223 -0.015 0.000 2.046 407 L HA -0.236 4.098 4.340 -0.010 0.000 0.208 407 L C 2.586 179.484 176.870 0.047 0.000 1.077 407 L CA 2.224 57.066 54.840 0.003 0.000 0.747 407 L CB -0.790 41.256 42.059 -0.022 0.000 0.896 407 L HN 0.507 nan 8.230 nan 0.000 0.432 408 H N -0.412 118.610 119.070 -0.079 0.000 2.293 408 H HA -0.139 4.410 4.556 -0.010 0.000 0.300 408 H C 2.354 177.661 175.328 -0.035 0.000 1.082 408 H CA 2.018 58.010 56.048 -0.094 0.000 1.308 408 H CB -0.036 29.604 29.762 -0.202 0.000 1.375 408 H HN 0.135 nan 8.280 nan 0.000 0.495 409 S N -0.457 115.203 115.700 -0.067 0.000 2.383 409 S HA -0.172 4.292 4.470 -0.010 0.000 0.229 409 S C 1.870 176.403 174.600 -0.111 0.000 1.030 409 S CA 1.382 59.518 58.200 -0.107 0.000 1.002 409 S CB -0.491 62.731 63.200 0.036 0.000 0.829 409 S HN 0.456 nan 8.310 nan 0.000 0.467 410 Y N 1.897 122.138 120.300 -0.100 0.000 2.263 410 Y HA -0.050 4.493 4.550 -0.011 0.000 0.292 410 Y C 2.687 178.532 175.900 -0.092 0.000 1.130 410 Y CA 0.926 58.988 58.100 -0.063 0.000 1.179 410 Y CB -0.427 38.019 38.460 -0.022 0.000 0.998 410 Y HN 0.284 nan 8.280 nan 0.000 0.532 411 Q N -0.733 119.076 119.800 0.016 0.000 2.119 411 Q HA -0.173 4.161 4.340 -0.010 0.000 0.201 411 Q C 2.182 178.115 176.000 -0.112 0.000 0.972 411 Q CA 1.393 57.167 55.803 -0.048 0.000 0.847 411 Q CB -0.329 28.374 28.738 -0.059 0.000 0.903 411 Q HN 0.413 nan 8.270 nan 0.000 0.433 412 L N 0.381 121.480 121.223 -0.205 0.000 2.056 412 L HA -0.043 4.291 4.340 -0.010 0.000 0.207 412 L C 1.968 178.751 176.870 -0.144 0.000 1.078 412 L CA 2.037 56.749 54.840 -0.215 0.000 0.749 412 L CB -0.576 41.273 42.059 -0.350 0.000 0.901 412 L HN 0.073 nan 8.230 nan 0.000 0.433 413 A N -1.181 121.549 122.820 -0.150 0.000 2.206 413 A HA -0.013 4.300 4.320 -0.010 0.000 0.211 413 A C 1.152 178.679 177.584 -0.095 0.000 1.158 413 A CA 0.487 52.444 52.037 -0.133 0.000 0.761 413 A CB -0.512 18.368 19.000 -0.200 0.000 0.801 413 A HN 0.526 nan 8.150 nan 0.000 0.473 414 K N -1.205 119.150 120.400 -0.075 0.000 3.125 414 K HA -0.123 4.191 4.320 -0.010 0.000 0.268 414 K C -0.801 175.782 176.600 -0.028 0.000 1.078 414 K CA 0.619 56.876 56.287 -0.049 0.000 0.775 414 K CB -2.030 30.439 32.500 -0.050 0.000 1.253 414 K HN 0.260 nan 8.250 nan 0.000 0.486 415 V N 1.085 121.002 119.914 0.005 0.000 2.513 415 V HA 0.166 4.280 4.120 -0.010 0.000 0.299 415 V C 0.836 177.017 176.094 0.146 0.000 1.035 415 V CA -0.656 61.691 62.300 0.077 0.000 0.889 415 V CB 1.988 33.858 31.823 0.078 0.000 0.988 415 V HN 0.252 nan 8.190 nan 0.000 0.440 416 T N 5.525 120.121 114.554 0.069 0.000 2.946 416 T HA 0.316 4.659 4.350 -0.010 0.000 0.312 416 T C -0.312 174.426 174.700 0.064 0.000 1.066 416 T CA 0.874 62.940 62.100 -0.058 0.000 1.138 416 T CB 0.010 68.733 68.868 -0.242 0.000 1.014 416 T HN 0.510 nan 8.240 nan 0.000 0.544 417 I N 2.675 123.222 120.570 -0.038 0.000 2.746 417 I HA 0.508 4.672 4.170 -0.010 0.000 0.290 417 I C -1.660 174.455 176.117 -0.002 0.000 1.600 417 I CA -0.639 60.663 61.300 0.004 0.000 1.019 417 I CB 1.815 39.775 38.000 -0.067 0.000 1.426 417 I HN 0.458 nan 8.210 nan 0.000 0.460 418 V N 6.530 126.488 119.914 0.073 0.000 2.638 418 V HA 0.636 4.749 4.120 -0.010 0.000 0.306 418 V C -1.102 175.021 176.094 0.049 0.000 1.052 418 V CA -0.263 62.085 62.300 0.080 0.000 0.885 418 V CB 2.005 33.943 31.823 0.193 0.000 0.999 418 V HN 0.925 nan 8.190 nan 0.000 0.424 419 D N 4.244 124.647 120.400 0.006 0.000 2.358 419 D HA 0.149 4.782 4.640 -0.010 0.000 0.244 419 D C 1.346 177.594 176.300 -0.085 0.000 1.163 419 D CA 0.308 54.280 54.000 -0.045 0.000 0.945 419 D CB 0.412 41.157 40.800 -0.091 0.000 1.152 419 D HN 0.740 nan 8.370 nan 0.000 0.451 420 H N -0.199 118.778 119.070 -0.155 0.000 2.456 420 H HA -0.148 4.402 4.556 -0.010 0.000 0.296 420 H C 1.015 176.216 175.328 -0.212 0.000 1.079 420 H CA 1.304 57.225 56.048 -0.211 0.000 1.322 420 H CB -0.546 29.040 29.762 -0.293 0.000 1.388 420 H HN 0.515 nan 8.280 nan 0.000 0.538 421 H N 1.367 120.227 119.070 -0.350 0.000 2.299 421 H HA 0.091 4.640 4.556 -0.011 0.000 0.302 421 H C 2.568 177.869 175.328 -0.045 0.000 1.078 421 H CA 1.419 57.368 56.048 -0.165 0.000 1.323 421 H CB -0.401 29.229 29.762 -0.219 0.000 1.381 421 H HN 0.516 nan 8.280 nan 0.000 0.498 422 A N 1.397 124.257 122.820 0.066 0.000 1.933 422 A HA -0.055 4.258 4.320 -0.010 0.000 0.218 422 A C 2.700 180.342 177.584 0.096 0.000 1.175 422 A CA 1.658 53.740 52.037 0.074 0.000 0.628 422 A CB -0.771 18.264 19.000 0.057 0.000 0.814 422 A HN 0.437 nan 8.150 nan 0.000 0.444 423 A N -0.073 122.800 122.820 0.089 0.000 1.858 423 A HA -0.121 4.193 4.320 -0.010 0.000 0.216 423 A C 2.480 180.145 177.584 0.136 0.000 1.190 423 A CA 2.676 54.784 52.037 0.117 0.000 0.617 423 A CB -1.504 17.552 19.000 0.093 0.000 0.827 423 A HN 0.753 nan 8.150 nan 0.000 0.443 424 T N -1.839 112.781 114.554 0.109 0.000 2.788 424 T HA 0.052 4.395 4.350 -0.010 0.000 0.268 424 T C 1.949 176.772 174.700 0.204 0.000 1.044 424 T CA 1.683 63.872 62.100 0.149 0.000 1.139 424 T CB -0.631 68.299 68.868 0.103 0.000 0.867 424 T HN 0.582 nan 8.240 nan 0.000 0.454 425 A N 2.302 125.217 122.820 0.157 0.000 1.902 425 A HA -0.042 4.271 4.320 -0.010 0.000 0.217 425 A C 2.780 180.448 177.584 0.141 0.000 1.181 425 A CA 2.348 54.469 52.037 0.139 0.000 0.623 425 A CB -1.171 17.893 19.000 0.107 0.000 0.818 425 A HN 0.745 nan 8.150 nan 0.000 0.443 426 S N -1.320 114.472 115.700 0.153 0.000 2.383 426 S HA -0.155 4.309 4.470 -0.010 0.000 0.227 426 S C 1.875 176.588 174.600 0.189 0.000 1.026 426 S CA 1.319 59.609 58.200 0.149 0.000 0.981 426 S CB -0.761 62.531 63.200 0.154 0.000 0.818 426 S HN 0.536 nan 8.310 nan 0.000 0.472 427 F N 1.911 121.909 119.950 0.080 0.000 2.171 427 F HA -0.010 4.511 4.527 -0.010 0.000 0.300 427 F C 2.330 178.206 175.800 0.127 0.000 1.090 427 F CA 1.421 59.478 58.000 0.095 0.000 1.293 427 F CB -0.209 38.824 39.000 0.055 0.000 1.013 427 F HN 0.122 nan 8.300 nan 0.000 0.486 428 M N 0.202 119.875 119.600 0.121 0.000 2.159 428 M HA -0.185 4.288 4.480 -0.010 0.000 0.263 428 M C 2.146 178.416 176.300 -0.049 0.000 1.063 428 M CA 1.496 56.809 55.300 0.022 0.000 1.110 428 M CB -1.115 31.545 32.600 0.101 0.000 1.374 428 M HN 0.084 nan 8.290 nan 0.000 0.411 429 K N -0.364 120.036 120.400 0.000 0.000 2.097 429 K HA -0.188 4.126 4.320 -0.010 0.000 0.205 429 K C 1.917 178.489 176.600 -0.046 0.000 1.050 429 K CA 1.601 57.883 56.287 -0.008 0.000 0.938 429 K CB -0.525 31.994 32.500 0.032 0.000 0.718 429 K HN 0.365 nan 8.250 nan 0.000 0.442 430 H N -0.014 118.955 119.070 -0.169 0.000 2.353 430 H HA 0.021 4.570 4.556 -0.011 0.000 0.300 430 H C 1.639 176.797 175.328 -0.284 0.000 1.090 430 H CA 2.086 58.005 56.048 -0.214 0.000 1.327 430 H CB -0.102 29.487 29.762 -0.288 0.000 1.383 430 H HN 0.156 nan 8.280 nan 0.000 0.508 431 L N 0.040 120.996 121.223 -0.445 0.000 2.012 431 L HA -0.173 4.161 4.340 -0.010 0.000 0.210 431 L C 2.614 179.327 176.870 -0.262 0.000 1.073 431 L CA 1.933 56.537 54.840 -0.393 0.000 0.748 431 L CB -0.512 41.369 42.059 -0.297 0.000 0.891 431 L HN 0.436 nan 8.230 nan 0.000 0.431 432 E N 0.176 120.264 120.200 -0.186 0.000 2.085 432 E HA -0.229 4.115 4.350 -0.010 0.000 0.194 432 E C 1.946 178.465 176.600 -0.135 0.000 0.994 432 E CA 1.301 57.626 56.400 -0.126 0.000 0.801 432 E CB 0.150 29.801 29.700 -0.081 0.000 0.743 432 E HN 0.434 nan 8.360 nan 0.000 0.453 433 N N 0.673 119.274 118.700 -0.165 0.000 2.142 433 N HA -0.136 4.598 4.740 -0.010 0.000 0.186 433 N C 1.546 176.952 175.510 -0.173 0.000 1.023 433 N CA 0.938 53.904 53.050 -0.141 0.000 0.852 433 N CB -0.204 38.215 38.487 -0.114 0.000 0.998 433 N HN 0.184 nan 8.380 nan 0.000 0.424 434 E N 0.590 120.606 120.200 -0.307 0.000 2.268 434 E HA -0.142 4.201 4.350 -0.010 0.000 0.195 434 E C 1.768 178.266 176.600 -0.171 0.000 0.995 434 E CA 0.516 56.748 56.400 -0.281 0.000 0.836 434 E CB -0.011 29.428 29.700 -0.434 0.000 0.763 434 E HN 0.334 nan 8.360 nan 0.000 0.491 435 Q N 1.282 120.990 119.800 -0.152 0.000 2.079 435 Q HA -0.068 4.266 4.340 -0.010 0.000 0.200 435 Q C 1.764 177.714 176.000 -0.082 0.000 0.974 435 Q CA 1.488 57.229 55.803 -0.103 0.000 0.840 435 Q CB 0.108 28.790 28.738 -0.093 0.000 0.898 435 Q HN 0.110 nan 8.270 nan 0.000 0.430 436 K N -0.762 119.591 120.400 -0.079 0.000 2.062 436 K HA 0.037 4.351 4.320 -0.010 0.000 0.205 436 K C 1.994 178.562 176.600 -0.052 0.000 1.051 436 K CA 0.903 57.155 56.287 -0.059 0.000 0.941 436 K CB -0.113 32.356 32.500 -0.051 0.000 0.719 436 K HN 0.216 nan 8.250 nan 0.000 0.440 437 A N 1.553 124.340 122.820 -0.056 0.000 1.840 437 A HA -0.088 4.225 4.320 -0.010 0.000 0.214 437 A C 1.851 179.408 177.584 -0.045 0.000 1.198 437 A CA 1.233 53.249 52.037 -0.036 0.000 0.608 437 A CB -0.106 18.884 19.000 -0.016 0.000 0.839 437 A HN 0.169 nan 8.150 nan 0.000 0.443 438 R N -2.278 118.182 120.500 -0.066 0.000 2.476 438 R HA 0.284 4.618 4.340 -0.010 0.000 0.276 438 R C 0.789 177.051 176.300 -0.063 0.000 0.941 438 R CA 0.501 56.565 56.100 -0.060 0.000 1.088 438 R CB 0.631 30.891 30.300 -0.066 0.000 1.216 438 R HN 0.728 nan 8.270 nan 0.000 0.533 439 G N 0.990 109.746 108.800 -0.073 0.000 2.182 439 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.248 439 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.248 439 G C 0.176 175.040 174.900 -0.061 0.000 1.042 439 G CA 0.047 45.098 45.100 -0.081 0.000 0.775 439 G HN 0.716 nan 8.290 nan 0.000 0.501 440 G N -2.417 106.357 108.800 -0.042 0.000 2.336 440 G HA2 0.557 4.511 3.960 -0.010 0.000 0.300 440 G HA3 0.557 4.511 3.960 -0.010 0.000 0.300 440 G C -0.757 174.151 174.900 0.013 0.000 1.375 440 G CA 0.409 45.518 45.100 0.016 0.000 0.885 440 G HN 2.042 nan 8.290 nan 0.000 0.599 441 C N 1.961 121.299 119.300 0.064 0.000 2.817 441 C HA 0.724 5.178 4.460 -0.010 0.000 0.385 441 C C -2.590 172.365 174.990 -0.059 0.000 1.050 441 C CA -1.215 57.789 59.018 -0.023 0.000 1.245 441 C CB 1.397 29.078 27.740 -0.099 0.000 1.706 441 C HN 0.723 nan 8.230 nan 0.000 0.488 442 P HA 0.387 nan 4.420 nan 0.000 0.271 442 P C -0.535 176.645 177.300 -0.199 0.000 1.233 442 P CA 0.672 63.341 63.100 -0.719 0.000 0.764 442 P CB 0.976 32.020 31.700 -1.093 0.000 0.825 443 A N 2.964 125.764 122.820 -0.032 0.000 2.475 443 A HA 0.500 4.814 4.320 -0.010 0.000 0.301 443 A C -1.067 176.597 177.584 0.134 0.000 1.059 443 A CA -0.530 51.584 52.037 0.129 0.000 0.710 443 A CB 1.455 20.649 19.000 0.324 0.000 1.288 443 A HN 0.429 nan 8.150 nan 0.000 0.408 444 D N 1.430 121.911 120.400 0.135 0.000 2.460 444 D HA 0.173 4.807 4.640 -0.010 0.000 0.232 444 D C 0.719 177.218 176.300 0.332 0.000 1.079 444 D CA -0.523 53.612 54.000 0.226 0.000 0.864 444 D CB 0.507 41.385 40.800 0.129 0.000 1.048 444 D HN 0.588 nan 8.370 nan 0.000 0.523 445 W N 4.297 125.690 121.300 0.156 0.000 2.290 445 W HA -0.342 4.311 4.660 -0.010 0.000 0.323 445 W C 1.984 178.563 176.519 0.100 0.000 1.260 445 W CA 2.733 60.139 57.345 0.101 0.000 1.266 445 W CB -0.066 29.423 29.460 0.048 0.000 1.149 445 W HN 0.563 nan 8.180 nan 0.000 0.482 446 A N -0.838 122.301 122.820 0.531 0.000 2.032 446 A HA -0.240 4.074 4.320 -0.010 0.000 0.221 446 A C 1.809 179.347 177.584 -0.076 0.000 1.165 446 A CA 1.646 53.822 52.037 0.231 0.000 0.645 446 A CB -1.285 17.811 19.000 0.160 0.000 0.807 446 A HN 0.642 nan 8.150 nan 0.000 0.453 447 W N -1.207 120.076 121.300 -0.029 0.000 2.762 447 W HA 0.111 4.765 4.660 -0.010 0.000 0.265 447 W C 1.656 178.064 176.519 -0.184 0.000 1.263 447 W CA -0.046 57.253 57.345 -0.076 0.000 1.411 447 W CB 0.004 29.451 29.460 -0.022 0.000 1.065 447 W HN 0.195 nan 8.180 nan 0.000 0.609 448 I N 0.406 120.940 120.570 -0.059 0.000 2.353 448 I HA -0.087 4.077 4.170 -0.010 0.000 0.248 448 I C 0.954 176.870 176.117 -0.335 0.000 1.119 448 I CA 0.919 62.042 61.300 -0.295 0.000 1.417 448 I CB -1.430 36.322 38.000 -0.414 0.000 1.078 448 I HN -0.428 nan 8.210 nan 0.000 0.421 449 V N 5.090 124.728 119.914 -0.460 0.000 2.446 449 V HA 0.092 4.206 4.120 -0.010 0.000 0.276 449 V C -1.704 174.206 176.094 -0.306 0.000 1.030 449 V CA -1.155 60.858 62.300 -0.479 0.000 1.033 449 V CB 0.197 31.488 31.823 -0.885 0.000 0.993 449 V HN 0.170 nan 8.190 nan 0.000 0.477 450 P HA 0.099 nan 4.420 nan 0.000 0.267 450 P C -1.961 175.200 177.300 -0.232 0.000 1.200 450 P CA -1.240 61.729 63.100 -0.218 0.000 0.772 450 P CB 0.193 31.757 31.700 -0.228 0.000 0.855 451 P HA -0.035 nan 4.420 nan 0.000 0.231 451 P C 0.506 177.686 177.300 -0.199 0.000 1.158 451 P CA 1.189 64.171 63.100 -0.197 0.000 0.763 451 P CB -0.037 31.555 31.700 -0.179 0.000 0.805 452 I N -7.279 113.130 120.570 -0.269 0.000 2.894 452 I HA 0.459 4.623 4.170 -0.010 0.000 0.302 452 I C -0.100 175.844 176.117 -0.290 0.000 1.188 452 I CA -1.183 59.961 61.300 -0.261 0.000 1.014 452 I CB 2.030 39.864 38.000 -0.277 0.000 1.242 452 I HN -0.415 nan 8.210 nan 0.000 0.430 453 S N 2.464 118.058 115.700 -0.177 0.000 3.581 453 S HA -0.197 4.267 4.470 -0.010 0.000 0.354 453 S C 1.381 175.907 174.600 -0.124 0.000 1.059 453 S CA 0.859 58.996 58.200 -0.106 0.000 1.060 453 S CB -1.648 61.555 63.200 0.005 0.000 0.908 453 S HN 1.307 nan 8.310 nan 0.000 0.475 454 G N 2.471 111.171 108.800 -0.168 0.000 2.672 454 G HA2 -0.357 3.597 3.960 -0.010 0.000 0.218 454 G HA3 -0.357 3.597 3.960 -0.010 0.000 0.218 454 G C 1.491 176.193 174.900 -0.330 0.000 1.238 454 G CA 1.696 46.695 45.100 -0.168 0.000 0.791 454 G HN 1.343 nan 8.290 nan 0.000 0.606 455 S N 0.480 115.678 115.700 -0.837 0.000 2.537 455 S HA 0.086 4.549 4.470 -0.010 0.000 0.240 455 S C 2.092 176.603 174.600 -0.149 0.000 0.981 455 S CA 0.993 58.578 58.200 -1.024 0.000 0.948 455 S CB -0.281 62.243 63.200 -1.126 0.000 0.759 455 S HN 0.350 nan 8.310 nan 0.000 0.531 456 L N 1.822 123.014 121.223 -0.051 0.000 2.554 456 L HA 0.139 4.473 4.340 -0.010 0.000 0.226 456 L C 1.163 178.153 176.870 0.201 0.000 1.137 456 L CA 0.476 55.383 54.840 0.111 0.000 0.863 456 L CB -1.005 41.148 42.059 0.156 0.000 0.985 456 L HN 0.477 nan 8.230 nan 0.000 0.451 457 T N -4.151 110.504 114.554 0.170 0.000 2.895 457 T HA 0.317 4.661 4.350 -0.010 0.000 0.283 457 T C -1.677 173.186 174.700 0.272 0.000 1.014 457 T CA -2.041 60.180 62.100 0.201 0.000 1.037 457 T CB 1.994 70.935 68.868 0.122 0.000 1.006 457 T HN -0.191 nan 8.240 nan 0.000 0.468 458 P HA -0.086 nan 4.420 nan 0.000 0.220 458 P C 1.744 179.240 177.300 0.326 0.000 1.148 458 P CA 0.930 64.220 63.100 0.317 0.000 0.803 458 P CB -0.299 31.532 31.700 0.218 0.000 0.782 459 V N -4.344 115.715 119.914 0.242 0.000 2.759 459 V HA -0.152 3.961 4.120 -0.010 0.000 0.256 459 V C 2.304 178.488 176.094 0.150 0.000 1.080 459 V CA 1.002 63.419 62.300 0.194 0.000 1.101 459 V CB -2.095 29.786 31.823 0.096 0.000 0.698 459 V HN -0.120 nan 8.190 nan 0.000 0.477 460 F N 1.975 121.906 119.950 -0.032 0.000 2.113 460 F HA -0.071 4.449 4.527 -0.011 0.000 0.297 460 F C 2.461 178.379 175.800 0.197 0.000 1.103 460 F CA 2.022 59.996 58.000 -0.043 0.000 1.248 460 F CB -0.272 38.570 39.000 -0.263 0.000 0.999 460 F HN 0.271 nan 8.300 nan 0.000 0.475 461 H N -0.633 118.786 119.070 0.583 0.000 2.547 461 H HA 0.092 4.641 4.556 -0.011 0.000 0.274 461 H C 0.101 175.665 175.328 0.393 0.000 1.024 461 H CA 0.227 56.563 56.048 0.481 0.000 1.155 461 H CB -0.313 29.703 29.762 0.422 0.000 1.344 461 H HN 0.267 nan 8.280 nan 0.000 0.598 462 Q N 1.822 121.887 119.800 0.441 0.000 2.348 462 Q HA 0.187 4.520 4.340 -0.010 0.000 0.265 462 Q C -0.688 175.529 176.000 0.362 0.000 0.998 462 Q CA -0.552 55.455 55.803 0.339 0.000 0.831 462 Q CB 1.039 29.944 28.738 0.279 0.000 1.251 462 Q HN 0.210 nan 8.270 nan 0.000 0.456 463 E N 3.328 123.691 120.200 0.270 0.000 2.404 463 E HA 0.256 4.600 4.350 -0.010 0.000 0.261 463 E C -0.423 176.315 176.600 0.230 0.000 1.074 463 E CA 0.369 56.903 56.400 0.223 0.000 0.917 463 E CB 0.793 30.591 29.700 0.163 0.000 0.965 463 E HN 0.611 nan 8.360 nan 0.000 0.433 464 M N 0.994 120.738 119.600 0.239 0.000 2.593 464 M HA 0.429 4.903 4.480 -0.010 0.000 0.290 464 M C -1.314 175.112 176.300 0.210 0.000 1.244 464 M CA -1.030 54.420 55.300 0.250 0.000 0.857 464 M CB 2.426 35.232 32.600 0.344 0.000 1.738 464 M HN 0.150 nan 8.290 nan 0.000 0.461 465 V N 1.204 121.255 119.914 0.228 0.000 2.444 465 V HA 0.390 4.504 4.120 -0.010 0.000 0.294 465 V C -0.889 175.377 176.094 0.287 0.000 1.022 465 V CA -0.753 61.712 62.300 0.274 0.000 0.850 465 V CB 1.673 33.697 31.823 0.335 0.000 0.992 465 V HN 0.881 nan 8.190 nan 0.000 0.426 466 N N 3.784 122.642 118.700 0.262 0.000 2.419 466 N HA 0.688 5.422 4.740 -0.010 0.000 0.277 466 N C -1.540 174.139 175.510 0.282 0.000 1.006 466 N CA -0.446 52.700 53.050 0.160 0.000 0.923 466 N CB 1.232 39.805 38.487 0.142 0.000 1.140 466 N HN 0.737 nan 8.380 nan 0.000 0.488 467 Y N 1.126 121.482 120.300 0.094 0.000 2.624 467 Y HA 0.417 4.960 4.550 -0.011 0.000 0.334 467 Y C -1.829 174.148 175.900 0.129 0.000 1.155 467 Y CA -1.461 56.706 58.100 0.112 0.000 1.046 467 Y CB 0.555 39.071 38.460 0.093 0.000 1.316 467 Y HN 0.304 nan 8.280 nan 0.000 0.457 468 F N 3.857 123.903 119.950 0.161 0.000 2.411 468 F HA 0.742 5.264 4.527 -0.009 0.000 0.355 468 F C -1.314 174.550 175.800 0.106 0.000 1.117 468 F CA -0.562 57.476 58.000 0.064 0.000 1.139 468 F CB 0.457 39.484 39.000 0.045 0.000 1.120 468 F HN 0.534 nan 8.300 nan 0.000 0.493 469 L N 4.420 125.292 121.223 -0.586 0.000 2.303 469 L HA 0.572 4.906 4.340 -0.010 0.000 0.266 469 L C -0.431 175.983 176.870 -0.760 0.000 1.011 469 L CA -1.051 53.537 54.840 -0.419 0.000 0.818 469 L CB 2.084 44.026 42.059 -0.194 0.000 1.326 469 L HN 0.536 nan 8.230 nan 0.000 0.435 470 S N 0.501 115.993 115.700 -0.346 0.000 2.526 470 S HA 0.626 5.089 4.470 -0.010 0.000 0.293 470 S C -2.613 171.925 174.600 -0.103 0.000 1.092 470 S CA -1.370 56.680 58.200 -0.249 0.000 0.980 470 S CB 2.006 65.186 63.200 -0.033 0.000 1.048 470 S HN 0.208 nan 8.310 nan 0.000 0.483 471 P HA 0.431 nan 4.420 nan 0.000 0.269 471 P C -1.202 175.881 177.300 -0.362 0.000 1.217 471 P CA -0.001 62.953 63.100 -0.243 0.000 0.783 471 P CB 0.517 32.047 31.700 -0.283 0.000 0.898 472 A N 0.821 123.406 122.820 -0.392 0.000 2.586 472 A HA 0.669 4.983 4.320 -0.010 0.000 0.290 472 A C -1.757 175.578 177.584 -0.415 0.000 1.086 472 A CA -0.499 51.298 52.037 -0.401 0.000 0.665 472 A CB 0.595 19.320 19.000 -0.458 0.000 1.279 472 A HN 0.310 nan 8.150 nan 0.000 0.423 473 F N 0.726 120.596 119.950 -0.134 0.000 2.420 473 F HA 0.711 5.231 4.527 -0.012 0.000 0.342 473 F C 0.919 176.670 175.800 -0.082 0.000 1.113 473 F CA 0.047 57.985 58.000 -0.103 0.000 1.059 473 F CB 1.937 40.825 39.000 -0.187 0.000 1.128 473 F HN 0.541 nan 8.300 nan 0.000 0.475 474 R N 1.724 122.288 120.500 0.106 0.000 2.854 474 R HA 0.453 4.786 4.340 -0.010 0.000 0.271 474 R C -1.507 174.753 176.300 -0.066 0.000 0.994 474 R CA -1.162 54.937 56.100 -0.001 0.000 0.945 474 R CB 1.924 32.259 30.300 0.059 0.000 1.194 474 R HN 0.553 nan 8.270 nan 0.000 0.476 475 Y N 1.271 121.572 120.300 0.002 0.000 2.301 475 Y HA 0.147 4.691 4.550 -0.009 0.000 0.328 475 Y C 0.549 176.352 175.900 -0.161 0.000 1.242 475 Y CA 0.066 58.101 58.100 -0.109 0.000 1.323 475 Y CB 1.250 39.522 38.460 -0.312 0.000 1.266 475 Y HN 0.437 nan 8.280 nan 0.000 0.527 476 Q N 1.424 121.224 119.800 0.000 0.000 2.416 476 Q HA 0.593 4.927 4.340 -0.010 0.000 0.281 476 Q C -3.083 172.806 176.000 -0.186 0.000 1.067 476 Q CA -2.463 53.283 55.803 -0.094 0.000 0.809 476 Q CB 1.680 30.384 28.738 -0.057 0.000 1.418 476 Q HN 0.317 nan 8.270 nan 0.000 0.411 477 P HA 0.093 nan 4.420 nan 0.000 0.269 477 P C -0.985 176.060 177.300 -0.426 0.000 1.215 477 P CA -0.097 62.821 63.100 -0.304 0.000 0.780 477 P CB 0.436 31.984 31.700 -0.254 0.000 0.898 478 D N 3.219 123.223 120.400 -0.661 0.000 2.424 478 D HA -0.003 4.631 4.640 -0.010 0.000 0.244 478 D C -1.081 174.560 176.300 -1.098 0.000 1.134 478 D CA -0.805 52.493 54.000 -1.170 0.000 0.881 478 D CB 0.357 39.850 40.800 -2.178 0.000 1.191 478 D HN 0.309 nan 8.370 nan 0.000 0.445 479 P HA -0.089 nan 4.420 nan 0.000 0.231 479 P C 0.149 177.095 177.300 -0.590 0.000 1.158 479 P CA 0.718 63.406 63.100 -0.685 0.000 0.763 479 P CB 0.061 31.357 31.700 -0.673 0.000 0.805 480 W N 0.000 120.890 121.300 -0.684 0.000 2.388 480 W HA 0.000 4.654 4.660 -0.011 0.000 0.303 480 W CA 0.000 57.090 57.345 -0.426 0.000 1.226 480 W CB 0.000 29.195 29.460 -0.443 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535