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 3nld_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.359 176.600 -0.401 0.000 0.988 69 K CA 0.000 56.092 56.287 -0.326 0.000 0.838 69 K CB 0.000 32.205 32.500 -0.491 0.000 1.064 70 F N 3.677 123.598 119.950 -0.049 0.000 2.394 70 F HA 0.435 4.963 4.527 0.001 0.000 0.340 70 F C -2.046 173.766 175.800 0.019 0.000 1.105 70 F CA -2.119 55.861 58.000 -0.034 0.000 1.124 70 F CB 0.528 39.486 39.000 -0.070 0.000 1.145 70 F HN -0.047 nan 8.300 nan 0.000 0.505 71 P HA 0.263 nan 4.420 nan 0.000 0.293 71 P C -0.584 176.948 177.300 0.387 0.000 1.300 71 P CA -0.831 62.420 63.100 0.251 0.000 0.792 71 P CB 0.917 32.731 31.700 0.190 0.000 0.925 72 R N 2.480 123.218 120.500 0.396 0.000 2.538 72 R HA 0.197 4.538 4.340 0.001 0.000 0.282 72 R C -1.043 175.331 176.300 0.125 0.000 1.009 72 R CA 0.223 56.520 56.100 0.328 0.000 1.063 72 R CB 0.087 30.566 30.300 0.297 0.000 0.945 72 R HN 0.278 nan 8.270 nan 0.000 0.414 73 V N 5.758 125.658 119.914 -0.024 0.000 2.357 73 V HA 0.203 4.324 4.120 0.001 0.000 0.281 73 V C -0.184 175.874 176.094 -0.059 0.000 1.015 73 V CA -0.794 61.516 62.300 0.016 0.000 0.827 73 V CB 1.107 32.959 31.823 0.049 0.000 1.018 73 V HN 0.728 nan 8.190 nan 0.000 0.432 74 K N 3.745 124.114 120.400 -0.051 0.000 2.118 74 K HA 0.368 4.689 4.320 0.001 0.000 0.264 74 K C 0.076 176.585 176.600 -0.152 0.000 1.000 74 K CA -0.448 55.697 56.287 -0.236 0.000 0.929 74 K CB 0.990 33.160 32.500 -0.550 0.000 1.021 74 K HN 0.655 nan 8.250 nan 0.000 0.463 75 N N 3.431 122.019 118.700 -0.187 0.000 2.419 75 N HA 0.095 4.836 4.740 0.001 0.000 0.277 75 N C -0.510 174.938 175.510 -0.103 0.000 1.006 75 N CA -0.368 52.674 53.050 -0.014 0.000 0.923 75 N CB 0.520 39.026 38.487 0.031 0.000 1.140 75 N HN 0.672 nan 8.380 nan 0.000 0.488 76 W N 1.885 123.286 121.300 0.169 0.000 3.180 76 W HA 0.159 4.820 4.660 0.002 0.000 0.254 76 W C 1.936 178.518 176.519 0.105 0.000 1.318 76 W CA -0.212 57.223 57.345 0.151 0.000 1.608 76 W CB 0.318 29.897 29.460 0.197 0.000 1.124 76 W HN 0.690 nan 8.180 nan 0.000 0.694 77 E N 0.041 120.360 120.200 0.198 0.000 2.307 77 E HA 0.006 4.357 4.350 0.001 0.000 0.195 77 E C 1.339 177.952 176.600 0.022 0.000 0.975 77 E CA 0.793 57.225 56.400 0.053 0.000 0.878 77 E CB 0.061 29.750 29.700 -0.019 0.000 0.845 77 E HN 0.260 nan 8.360 nan 0.000 0.488 78 L N -0.509 120.717 121.223 0.006 0.000 3.135 78 L HA 0.405 4.746 4.340 0.001 0.000 0.279 78 L C 1.047 177.877 176.870 -0.067 0.000 1.200 78 L CA 0.078 54.904 54.840 -0.023 0.000 1.016 78 L CB 1.235 43.286 42.059 -0.014 0.000 1.391 78 L HN 0.259 nan 8.230 nan 0.000 0.588 79 G N 1.506 110.236 108.800 -0.117 0.000 2.309 79 G HA2 -0.337 3.624 3.960 0.001 0.000 0.286 79 G HA3 -0.337 3.624 3.960 0.001 0.000 0.286 79 G C 0.349 175.126 174.900 -0.205 0.000 1.002 79 G CA 0.799 45.773 45.100 -0.210 0.000 0.786 79 G HN 0.517 nan 8.290 nan 0.000 0.511 80 S N -1.162 114.435 115.700 -0.172 0.000 2.617 80 S HA 0.825 5.296 4.470 0.001 0.000 0.283 80 S C -0.197 174.285 174.600 -0.195 0.000 1.189 80 S CA -0.919 57.189 58.200 -0.153 0.000 1.036 80 S CB 2.706 65.846 63.200 -0.099 0.000 1.014 80 S HN 0.525 nan 8.310 nan 0.000 0.522 81 I N 1.795 122.240 120.570 -0.209 0.000 2.534 81 I HA 0.441 4.612 4.170 0.001 0.000 0.288 81 I C -0.080 175.813 176.117 -0.372 0.000 1.077 81 I CA -0.217 60.908 61.300 -0.291 0.000 1.051 81 I CB 2.532 40.353 38.000 -0.298 0.000 1.234 81 I HN 1.036 nan 8.210 nan 0.000 0.425 82 T N 1.399 115.701 114.554 -0.419 0.000 2.773 82 T HA 0.629 4.980 4.350 0.001 0.000 0.278 82 T C -1.101 173.216 174.700 -0.640 0.000 1.011 82 T CA -0.780 61.054 62.100 -0.443 0.000 1.014 82 T CB 1.623 70.385 68.868 -0.178 0.000 1.293 82 T HN 0.305 nan 8.240 nan 0.000 0.554 83 Y N -0.054 120.235 120.300 -0.017 0.000 2.333 83 Y HA 0.322 4.873 4.550 0.001 0.000 0.324 83 Y C -0.031 175.851 175.900 -0.031 0.000 1.033 83 Y CA -1.217 56.875 58.100 -0.012 0.000 1.224 83 Y CB 1.351 39.783 38.460 -0.047 0.000 1.120 83 Y HN 0.693 nan 8.280 nan 0.000 0.457 84 D N 2.385 122.888 120.400 0.172 0.000 2.520 84 D HA -0.035 4.606 4.640 0.001 0.000 0.243 84 D C 0.857 177.194 176.300 0.062 0.000 1.160 84 D CA 1.056 55.123 54.000 0.111 0.000 0.877 84 D CB 1.058 41.944 40.800 0.144 0.000 1.150 84 D HN 0.765 nan 8.370 nan 0.000 0.494 85 T N 1.028 115.537 114.554 -0.076 0.000 3.209 85 T HA 0.020 4.371 4.350 0.001 0.000 0.295 85 T C 1.392 176.045 174.700 -0.079 0.000 0.977 85 T CA -0.462 61.510 62.100 -0.213 0.000 0.922 85 T CB 0.062 68.558 68.868 -0.620 0.000 1.152 85 T HN 0.212 nan 8.240 nan 0.000 0.527 86 L N 2.315 123.494 121.223 -0.074 0.000 2.068 86 L HA 0.176 4.517 4.340 0.001 0.000 0.204 86 L C 2.672 179.420 176.870 -0.203 0.000 1.076 86 L CA 1.710 56.512 54.840 -0.064 0.000 0.753 86 L CB -1.058 41.027 42.059 0.044 0.000 0.910 86 L HN 0.644 nan 8.230 nan 0.000 0.439 87 C N -0.486 118.449 119.300 -0.609 0.000 2.399 87 C HA -0.039 4.422 4.460 0.001 0.000 0.296 87 C C 2.758 177.560 174.990 -0.313 0.000 1.415 87 C CA 0.200 58.596 59.018 -1.037 0.000 1.798 87 C CB -2.440 24.526 27.740 -1.289 0.000 1.802 87 C HN 0.586 nan 8.230 nan 0.000 0.549 88 A N 0.563 123.341 122.820 -0.071 0.000 2.024 88 A HA -0.133 4.188 4.320 0.001 0.000 0.220 88 A C 2.175 179.764 177.584 0.007 0.000 1.164 88 A CA 1.652 53.714 52.037 0.040 0.000 0.643 88 A CB -0.399 18.735 19.000 0.223 0.000 0.806 88 A HN 0.796 nan 8.150 nan 0.000 0.451 89 Q N 0.110 119.907 119.800 -0.005 0.000 2.212 89 Q HA 0.175 4.516 4.340 0.001 0.000 0.213 89 Q C 0.061 176.093 176.000 0.054 0.000 0.874 89 Q CA 0.042 55.864 55.803 0.031 0.000 0.965 89 Q CB -0.240 28.525 28.738 0.046 0.000 1.074 89 Q HN 0.401 nan 8.270 nan 0.000 0.473 90 S N 1.393 117.117 115.700 0.040 0.000 2.474 90 S HA 0.138 4.609 4.470 0.001 0.000 0.276 90 S C 0.518 175.155 174.600 0.061 0.000 1.227 90 S CA -0.178 58.077 58.200 0.091 0.000 1.050 90 S CB 0.504 63.787 63.200 0.139 0.000 0.939 90 S HN 0.066 nan 8.310 nan 0.000 0.490 91 Q N 2.829 122.668 119.800 0.065 0.000 2.175 91 Q HA 0.373 4.714 4.340 0.001 0.000 0.225 91 Q C -0.695 175.331 176.000 0.042 0.000 0.837 91 Q CA 0.163 55.995 55.803 0.048 0.000 1.032 91 Q CB 0.619 29.387 28.738 0.049 0.000 1.137 91 Q HN 0.596 nan 8.270 nan 0.000 0.483 92 Q N 0.722 120.552 119.800 0.049 0.000 2.296 92 Q HA 0.197 4.538 4.340 0.001 0.000 0.254 92 Q C -1.338 174.690 176.000 0.046 0.000 0.936 92 Q CA -0.334 55.494 55.803 0.041 0.000 0.834 92 Q CB 1.910 30.670 28.738 0.037 0.000 1.340 92 Q HN 0.134 nan 8.270 nan 0.000 0.428 93 D N 1.701 122.121 120.400 0.034 0.000 2.425 93 D HA 0.247 4.888 4.640 0.001 0.000 0.247 93 D C 0.634 176.955 176.300 0.035 0.000 1.147 93 D CA 0.532 54.552 54.000 0.034 0.000 0.879 93 D CB 1.099 41.914 40.800 0.024 0.000 1.179 93 D HN 0.619 nan 8.370 nan 0.000 0.456 94 G N 1.629 110.455 108.800 0.042 0.000 2.543 94 G HA2 0.373 4.334 3.960 0.001 0.000 0.267 94 G HA3 0.373 4.334 3.960 0.001 0.000 0.267 94 G C -1.523 173.398 174.900 0.036 0.000 1.406 94 G CA -0.552 44.572 45.100 0.039 0.000 1.048 94 G HN 0.333 nan 8.290 nan 0.000 0.548 95 P HA 0.228 nan 4.420 nan 0.000 0.252 95 P C 0.284 177.602 177.300 0.030 0.000 1.211 95 P CA -0.142 62.978 63.100 0.033 0.000 0.824 95 P CB 0.288 32.011 31.700 0.038 0.000 1.077 96 C N 1.145 120.466 119.300 0.035 0.000 2.604 96 C HA 0.553 5.014 4.460 0.001 0.000 0.396 96 C C 1.061 176.065 174.990 0.024 0.000 1.282 96 C CA 0.260 59.296 59.018 0.031 0.000 2.292 96 C CB 0.394 28.157 27.740 0.037 0.000 2.633 96 C HN 0.389 nan 8.230 nan 0.000 0.620 97 T N -1.134 113.431 114.554 0.018 0.000 2.865 97 T HA 0.436 4.787 4.350 0.001 0.000 0.294 97 T C -2.466 172.240 174.700 0.010 0.000 1.119 97 T CA -1.241 60.866 62.100 0.012 0.000 1.007 97 T CB 1.421 70.294 68.868 0.009 0.000 1.225 97 T HN 0.283 nan 8.240 nan 0.000 0.515 98 P HA 0.054 nan 4.420 nan 0.000 0.226 98 P C 1.323 178.625 177.300 0.003 0.000 1.146 98 P CA 0.429 63.531 63.100 0.003 0.000 0.773 98 P CB 0.181 31.880 31.700 -0.001 0.000 0.772 99 R N -0.144 120.358 120.500 0.003 0.000 2.075 99 R HA 0.020 4.361 4.340 0.001 0.000 0.220 99 R C 0.808 177.109 176.300 0.002 0.000 1.118 99 R CA 0.769 56.870 56.100 0.002 0.000 0.986 99 R CB 0.268 30.569 30.300 0.002 0.000 0.884 99 R HN 0.112 nan 8.270 nan 0.000 0.439 100 R N -0.178 120.325 120.500 0.005 0.000 2.867 100 R HA 0.262 4.603 4.340 0.001 0.000 0.268 100 R C -1.317 174.989 176.300 0.010 0.000 1.014 100 R CA -0.653 55.450 56.100 0.006 0.000 0.946 100 R CB 0.502 30.805 30.300 0.006 0.000 1.208 100 R HN 0.083 nan 8.270 nan 0.000 0.477 101 C N 2.527 121.832 119.300 0.010 0.000 2.303 101 C HA 0.506 4.967 4.460 0.001 0.000 0.326 101 C C 0.497 175.500 174.990 0.022 0.000 1.285 101 C CA -0.659 58.370 59.018 0.017 0.000 1.675 101 C CB -0.180 27.567 27.740 0.011 0.000 2.289 101 C HN 0.725 nan 8.230 nan 0.000 0.512 102 L N 5.392 126.634 121.223 0.032 0.000 2.766 102 L HA 0.328 4.669 4.340 0.001 0.000 0.242 102 L C 2.325 179.229 176.870 0.057 0.000 1.136 102 L CA 1.066 55.929 54.840 0.039 0.000 0.933 102 L CB -0.611 41.469 42.059 0.035 0.000 1.241 102 L HN 1.055 nan 8.230 nan 0.000 0.522 103 G N -0.311 108.525 108.800 0.061 0.000 2.605 103 G HA2 -0.346 3.615 3.960 0.001 0.000 0.222 103 G HA3 -0.346 3.615 3.960 0.001 0.000 0.222 103 G C 1.543 176.518 174.900 0.125 0.000 1.092 103 G CA 1.340 46.492 45.100 0.086 0.000 0.730 103 G HN 0.521 nan 8.290 nan 0.000 0.588 104 S N -0.689 115.078 115.700 0.112 0.000 2.524 104 S HA 0.330 4.801 4.470 0.001 0.000 0.215 104 S C 0.975 175.670 174.600 0.158 0.000 0.986 104 S CA -0.581 57.707 58.200 0.147 0.000 0.911 104 S CB 0.002 63.262 63.200 0.101 0.000 0.805 104 S HN 0.138 nan 8.310 nan 0.000 0.501 105 L N 2.359 123.654 121.223 0.120 0.000 2.490 105 L HA 0.135 4.476 4.340 0.001 0.000 0.274 105 L C 1.533 178.503 176.870 0.166 0.000 1.201 105 L CA -0.231 54.676 54.840 0.112 0.000 0.869 105 L CB 0.667 42.768 42.059 0.070 0.000 1.123 105 L HN 0.102 nan 8.230 nan 0.000 0.484 106 V N 4.234 124.256 119.914 0.180 0.000 2.488 106 V HA -0.058 4.062 4.120 0.001 0.000 0.246 106 V C 0.874 177.019 176.094 0.085 0.000 1.046 106 V CA 1.151 63.590 62.300 0.232 0.000 1.053 106 V CB -0.101 31.859 31.823 0.229 0.000 0.679 106 V HN 0.496 nan 8.190 nan 0.000 0.458 107 L N 0.713 121.948 121.223 0.019 0.000 2.333 107 L HA 0.526 4.867 4.340 0.001 0.000 0.269 107 L C -2.622 174.259 176.870 0.019 0.000 1.010 107 L CA -1.551 53.263 54.840 -0.044 0.000 0.818 107 L CB 2.299 44.288 42.059 -0.118 0.000 1.306 107 L HN 0.123 nan 8.230 nan 0.000 0.430 108 P HA 0.403 nan 4.420 nan 0.000 0.304 108 P C -1.292 176.018 177.300 0.016 0.000 1.406 108 P CA -0.893 62.229 63.100 0.037 0.000 0.948 108 P CB 1.276 33.011 31.700 0.058 0.000 0.972 122 A N 2.251 125.078 122.820 0.012 0.000 2.014 122 A HA -0.095 4.226 4.320 0.001 0.000 0.218 122 A C 1.770 179.363 177.584 0.015 0.000 1.163 122 A CA 1.661 53.707 52.037 0.016 0.000 0.652 122 A CB -0.154 18.855 19.000 0.015 0.000 0.808 122 A HN 0.635 nan 8.150 nan 0.000 0.449 123 E N -0.130 120.077 120.200 0.011 0.000 2.208 123 E HA -0.186 4.165 4.350 0.001 0.000 0.193 123 E C 1.576 178.184 176.600 0.014 0.000 0.988 123 E CA 1.083 57.489 56.400 0.010 0.000 0.828 123 E CB -0.410 29.294 29.700 0.007 0.000 0.763 123 E HN 0.603 nan 8.360 nan 0.000 0.478 124 Q N 0.135 119.945 119.800 0.016 0.000 2.061 124 Q HA 0.037 4.378 4.340 0.001 0.000 0.195 124 Q C 2.341 178.359 176.000 0.030 0.000 0.967 124 Q CA 0.576 56.392 55.803 0.020 0.000 0.829 124 Q CB -0.324 28.424 28.738 0.015 0.000 0.900 124 Q HN 0.275 nan 8.270 nan 0.000 0.450 125 L N 1.123 122.366 121.223 0.034 0.000 2.013 125 L HA -0.186 4.155 4.340 0.001 0.000 0.212 125 L C 2.270 179.175 176.870 0.058 0.000 1.073 125 L CA 1.527 56.402 54.840 0.058 0.000 0.753 125 L CB -0.928 41.172 42.059 0.068 0.000 0.890 125 L HN 0.225 nan 8.230 nan 0.000 0.432 126 L N -1.160 120.080 121.223 0.029 0.000 2.265 126 L HA -0.147 4.194 4.340 0.001 0.000 0.215 126 L C 2.532 179.405 176.870 0.004 0.000 1.117 126 L CA 1.677 56.516 54.840 -0.002 0.000 0.782 126 L CB -0.375 41.679 42.059 -0.008 0.000 0.914 126 L HN 0.559 nan 8.230 nan 0.000 0.441 127 S N -2.002 113.713 115.700 0.025 0.000 2.456 127 S HA -0.105 4.366 4.470 0.001 0.000 0.224 127 S C 1.873 176.509 174.600 0.061 0.000 1.035 127 S CA 0.450 58.670 58.200 0.034 0.000 0.940 127 S CB -0.230 62.987 63.200 0.028 0.000 0.799 127 S HN 0.586 nan 8.310 nan 0.000 0.508 128 Q N 0.898 120.742 119.800 0.073 0.000 2.124 128 Q HA 0.048 4.389 4.340 0.001 0.000 0.202 128 Q C 2.494 178.595 176.000 0.168 0.000 0.977 128 Q CA 1.407 57.274 55.803 0.108 0.000 0.850 128 Q CB -0.511 28.282 28.738 0.090 0.000 0.901 128 Q HN 0.763 nan 8.270 nan 0.000 0.429 129 A N 1.358 124.264 122.820 0.144 0.000 1.829 129 A HA -0.249 4.072 4.320 0.001 0.000 0.216 129 A C 1.874 179.550 177.584 0.154 0.000 1.207 129 A CA 1.507 53.628 52.037 0.140 0.000 0.622 129 A CB -0.734 18.176 19.000 -0.149 0.000 0.846 129 A HN 0.237 nan 8.150 nan 0.000 0.447 130 R N -0.791 119.743 120.500 0.057 0.000 2.234 130 R HA -0.295 4.046 4.340 0.001 0.000 0.241 130 R C 2.086 178.460 176.300 0.123 0.000 1.115 130 R CA 2.201 58.341 56.100 0.067 0.000 0.913 130 R CB -0.965 29.355 30.300 0.034 0.000 0.911 130 R HN 0.742 nan 8.270 nan 0.000 0.430 131 D N -0.208 120.266 120.400 0.124 0.000 2.157 131 D HA -0.228 4.413 4.640 0.001 0.000 0.191 131 D C 1.719 178.120 176.300 0.168 0.000 1.004 131 D CA 1.761 55.843 54.000 0.136 0.000 0.854 131 D CB -0.187 40.694 40.800 0.135 0.000 0.936 131 D HN 0.229 nan 8.370 nan 0.000 0.446 132 F N 1.117 121.147 119.950 0.132 0.000 2.163 132 F HA -0.114 4.413 4.527 0.001 0.000 0.297 132 F C 2.172 178.090 175.800 0.198 0.000 1.094 132 F CA 0.690 58.796 58.000 0.177 0.000 1.290 132 F CB -0.256 38.853 39.000 0.181 0.000 1.017 132 F HN -0.107 nan 8.300 nan 0.000 0.483 133 I N 1.338 121.931 120.570 0.037 0.000 2.248 133 I HA -0.333 3.838 4.170 0.001 0.000 0.248 133 I C 1.871 178.004 176.117 0.026 0.000 1.107 133 I CA 1.230 62.557 61.300 0.044 0.000 1.373 133 I CB -1.739 36.421 38.000 0.266 0.000 1.055 133 I HN 0.288 nan 8.210 nan 0.000 0.418 134 N N 0.613 119.346 118.700 0.054 0.000 2.270 134 N HA -0.132 4.609 4.740 0.001 0.000 0.181 134 N C 1.831 177.266 175.510 -0.125 0.000 1.016 134 N CA 0.784 53.860 53.050 0.043 0.000 0.870 134 N CB -0.195 38.355 38.487 0.105 0.000 0.979 134 N HN 0.528 nan 8.380 nan 0.000 0.431 135 Q N -0.581 119.121 119.800 -0.164 0.000 2.079 135 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 135 Q C 1.651 177.317 176.000 -0.558 0.000 0.974 135 Q CA 1.158 56.852 55.803 -0.181 0.000 0.840 135 Q CB -0.190 28.596 28.738 0.081 0.000 0.898 135 Q HN 0.450 nan 8.270 nan 0.000 0.430 136 Y N -0.064 119.671 120.300 -0.940 0.000 2.184 136 Y HA -0.245 4.306 4.550 0.001 0.000 0.290 136 Y C 1.719 177.083 175.900 -0.892 0.000 1.129 136 Y CA 1.400 58.737 58.100 -1.272 0.000 1.144 136 Y CB -0.443 37.383 38.460 -1.056 0.000 0.995 136 Y HN 0.047 nan 8.280 nan 0.000 0.513 137 Y N -0.783 119.132 120.300 -0.641 0.000 2.207 137 Y HA -0.259 4.292 4.550 0.001 0.000 0.287 137 Y C 3.090 178.650 175.900 -0.567 0.000 1.156 137 Y CA 1.864 59.553 58.100 -0.685 0.000 1.182 137 Y CB -0.697 37.219 38.460 -0.907 0.000 0.979 137 Y HN 0.180 nan 8.280 nan 0.000 0.521 138 S N -0.679 114.809 115.700 -0.352 0.000 2.383 138 S HA -0.220 4.251 4.470 0.001 0.000 0.227 138 S C 2.389 176.823 174.600 -0.278 0.000 1.026 138 S CA 1.329 59.380 58.200 -0.248 0.000 0.981 138 S CB -0.692 62.409 63.200 -0.166 0.000 0.818 138 S HN 0.597 nan 8.310 nan 0.000 0.472 139 S N 1.946 117.386 115.700 -0.433 0.000 2.370 139 S HA -0.135 4.336 4.470 0.001 0.000 0.226 139 S C 1.516 175.912 174.600 -0.341 0.000 1.033 139 S CA 1.417 59.386 58.200 -0.385 0.000 1.011 139 S CB -0.861 61.928 63.200 -0.684 0.000 0.852 139 S HN 0.755 nan 8.310 nan 0.000 0.457 140 I N -3.346 116.928 120.570 -0.492 0.000 3.884 140 I HA 0.495 4.665 4.170 0.001 0.000 0.330 140 I C 0.349 176.328 176.117 -0.230 0.000 1.451 140 I CA -0.534 60.548 61.300 -0.363 0.000 1.165 140 I CB 0.194 37.896 38.000 -0.495 0.000 1.097 140 I HN -0.089 nan 8.210 nan 0.000 0.404 141 K N 0.618 120.903 120.400 -0.193 0.000 3.529 141 K HA -0.184 4.137 4.320 0.001 0.000 0.313 141 K C 0.680 177.226 176.600 -0.090 0.000 1.316 141 K CA 0.916 57.132 56.287 -0.118 0.000 0.988 141 K CB -1.487 30.962 32.500 -0.084 0.000 1.252 141 K HN 0.484 nan 8.250 nan 0.000 0.438 142 R N 1.074 121.523 120.500 -0.086 0.000 2.555 142 R HA 0.182 4.523 4.340 0.001 0.000 0.272 142 R C 0.249 176.532 176.300 -0.028 0.000 1.089 142 R CA -0.040 56.055 56.100 -0.008 0.000 1.126 142 R CB 0.005 30.353 30.300 0.081 0.000 1.250 142 R HN 0.088 nan 8.270 nan 0.000 0.551 143 S N -0.193 115.452 115.700 -0.091 0.000 2.549 143 S HA 0.088 4.559 4.470 0.001 0.000 0.278 143 S C 1.156 175.766 174.600 0.016 0.000 1.344 143 S CA 1.067 59.194 58.200 -0.122 0.000 1.025 143 S CB 0.335 63.485 63.200 -0.084 0.000 0.851 143 S HN 0.694 nan 8.310 nan 0.000 0.530 144 G N 1.424 110.350 108.800 0.210 0.000 2.379 144 G HA2 -0.250 3.711 3.960 0.001 0.000 0.297 144 G HA3 -0.250 3.711 3.960 0.001 0.000 0.297 144 G C 0.176 175.088 174.900 0.020 0.000 1.004 144 G CA 0.708 45.878 45.100 0.117 0.000 0.921 144 G HN 1.096 nan 8.290 nan 0.000 0.511 145 S N -2.673 113.025 115.700 -0.004 0.000 2.874 145 S HA 0.695 5.166 4.470 0.001 0.000 0.318 145 S C 1.042 175.578 174.600 -0.106 0.000 1.109 145 S CA -0.105 58.059 58.200 -0.059 0.000 0.878 145 S CB 1.255 64.424 63.200 -0.051 0.000 1.307 145 S HN 0.040 nan 8.310 nan 0.000 0.592 146 Q N 0.576 120.327 119.800 -0.083 0.000 1.967 146 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 146 Q C 2.558 178.495 176.000 -0.105 0.000 0.985 146 Q CA 1.972 57.728 55.803 -0.079 0.000 0.839 146 Q CB -1.266 27.447 28.738 -0.041 0.000 0.906 146 Q HN 0.892 nan 8.270 nan 0.000 0.423 147 A N 0.854 123.624 122.820 -0.082 0.000 1.986 147 A HA -0.258 4.063 4.320 0.001 0.000 0.220 147 A C 1.959 179.386 177.584 -0.263 0.000 1.171 147 A CA 1.974 53.983 52.037 -0.046 0.000 0.640 147 A CB -0.913 18.152 19.000 0.107 0.000 0.811 147 A HN 0.574 nan 8.150 nan 0.000 0.451 148 H N -1.116 117.447 119.070 -0.845 0.000 2.284 148 H HA -0.067 4.490 4.556 0.001 0.000 0.304 148 H C 2.010 177.057 175.328 -0.468 0.000 1.069 148 H CA 1.040 56.319 56.048 -1.283 0.000 1.327 148 H CB 0.029 29.049 29.762 -1.236 0.000 1.387 148 H HN 0.414 nan 8.280 nan 0.000 0.498 149 E N 0.784 120.735 120.200 -0.416 0.000 2.086 149 E HA -0.224 4.127 4.350 0.001 0.000 0.200 149 E C 2.134 178.619 176.600 -0.191 0.000 1.012 149 E CA 1.140 57.344 56.400 -0.327 0.000 0.812 149 E CB -0.233 29.341 29.700 -0.210 0.000 0.743 149 E HN 0.639 nan 8.360 nan 0.000 0.453 150 E N 0.319 120.442 120.200 -0.128 0.000 2.072 150 E HA -0.191 4.160 4.350 0.001 0.000 0.191 150 E C 2.124 178.714 176.600 -0.017 0.000 0.985 150 E CA 0.751 57.117 56.400 -0.056 0.000 0.801 150 E CB 0.048 29.731 29.700 -0.029 0.000 0.750 150 E HN -0.092 nan 8.360 nan 0.000 0.452 151 R N 0.567 121.074 120.500 0.012 0.000 2.237 151 R HA -0.017 4.324 4.340 0.001 0.000 0.219 151 R C 1.945 178.283 176.300 0.063 0.000 1.080 151 R CA 0.716 56.879 56.100 0.105 0.000 0.995 151 R CB -0.291 30.177 30.300 0.281 0.000 0.875 151 R HN 0.225 nan 8.270 nan 0.000 0.462 152 L N -0.387 120.820 121.223 -0.027 0.000 2.446 152 L HA 0.053 4.394 4.340 0.001 0.000 0.219 152 L C 1.897 178.731 176.870 -0.061 0.000 1.116 152 L CA 0.737 55.540 54.840 -0.062 0.000 0.844 152 L CB -0.039 41.921 42.059 -0.165 0.000 0.970 152 L HN 0.274 nan 8.230 nan 0.000 0.457 153 Q N -0.605 119.166 119.800 -0.049 0.000 2.302 153 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 153 Q C 1.785 177.778 176.000 -0.012 0.000 0.936 153 Q CA 0.596 56.379 55.803 -0.034 0.000 0.886 153 Q CB 0.260 28.980 28.738 -0.030 0.000 0.986 153 Q HN 0.453 nan 8.270 nan 0.000 0.487 154 E N 0.098 120.302 120.200 0.007 0.000 2.031 154 E HA -0.181 4.170 4.350 0.001 0.000 0.193 154 E C 2.057 178.674 176.600 0.027 0.000 0.994 154 E CA 1.626 58.048 56.400 0.036 0.000 0.800 154 E CB 0.094 29.836 29.700 0.070 0.000 0.752 154 E HN 0.155 nan 8.360 nan 0.000 0.447 155 V N 1.102 120.998 119.914 -0.029 0.000 2.295 155 V HA -0.255 3.866 4.120 0.001 0.000 0.246 155 V C 2.347 178.374 176.094 -0.111 0.000 1.049 155 V CA 2.106 64.309 62.300 -0.162 0.000 1.024 155 V CB -0.600 30.988 31.823 -0.392 0.000 0.648 155 V HN 0.277 nan 8.190 nan 0.000 0.447 156 E N 0.576 120.730 120.200 -0.077 0.000 2.085 156 E HA -0.237 4.114 4.350 0.001 0.000 0.194 156 E C 2.163 178.753 176.600 -0.018 0.000 0.994 156 E CA 1.555 57.925 56.400 -0.050 0.000 0.801 156 E CB -0.287 29.387 29.700 -0.043 0.000 0.743 156 E HN 0.577 nan 8.360 nan 0.000 0.453 157 A N 0.458 123.276 122.820 -0.003 0.000 1.968 157 A HA -0.142 4.179 4.320 0.001 0.000 0.217 157 A C 2.010 179.618 177.584 0.040 0.000 1.169 157 A CA 1.257 53.304 52.037 0.017 0.000 0.638 157 A CB -0.340 18.672 19.000 0.020 0.000 0.812 157 A HN 0.327 nan 8.150 nan 0.000 0.446 158 E N -0.283 119.953 120.200 0.059 0.000 2.107 158 E HA -0.084 4.267 4.350 0.001 0.000 0.191 158 E C 1.832 178.494 176.600 0.103 0.000 0.982 158 E CA 1.114 57.579 56.400 0.109 0.000 0.809 158 E CB 0.020 29.833 29.700 0.190 0.000 0.756 158 E HN 0.386 nan 8.360 nan 0.000 0.459 159 V N 0.999 120.958 119.914 0.075 0.000 2.379 159 V HA -0.195 3.926 4.120 0.001 0.000 0.245 159 V C 2.388 178.509 176.094 0.044 0.000 1.044 159 V CA 1.521 63.862 62.300 0.068 0.000 1.036 159 V CB -0.640 31.207 31.823 0.039 0.000 0.664 159 V HN 0.321 nan 8.190 nan 0.000 0.453 160 A N -0.183 122.655 122.820 0.030 0.000 1.917 160 A HA -0.245 4.076 4.320 0.001 0.000 0.219 160 A C 2.453 180.054 177.584 0.028 0.000 1.182 160 A CA 2.711 54.762 52.037 0.022 0.000 0.633 160 A CB -0.527 18.483 19.000 0.016 0.000 0.819 160 A HN 0.532 nan 8.150 nan 0.000 0.448 161 S N -1.931 113.792 115.700 0.038 0.000 2.452 161 S HA -0.010 4.461 4.470 0.001 0.000 0.225 161 S C 1.959 176.584 174.600 0.042 0.000 1.057 161 S CA 1.342 59.565 58.200 0.038 0.000 0.949 161 S CB -0.041 63.185 63.200 0.043 0.000 0.836 161 S HN 0.863 nan 8.310 nan 0.000 0.518 162 T N -1.684 112.903 114.554 0.055 0.000 3.044 162 T HA 0.422 4.773 4.350 0.001 0.000 0.260 162 T C 1.349 176.078 174.700 0.048 0.000 1.019 162 T CA 0.875 63.010 62.100 0.058 0.000 0.921 162 T CB 0.386 69.305 68.868 0.085 0.000 1.053 162 T HN 0.532 nan 8.240 nan 0.000 0.533 163 G N 0.228 109.055 108.800 0.045 0.000 2.166 163 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 163 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 163 G C 0.188 175.112 174.900 0.040 0.000 0.986 163 G CA 0.627 45.749 45.100 0.036 0.000 0.683 163 G HN 1.062 nan 8.290 nan 0.000 0.527 164 T N -1.776 112.815 114.554 0.061 0.000 2.677 164 T HA 0.629 4.980 4.350 0.001 0.000 0.305 164 T C -1.227 173.551 174.700 0.131 0.000 1.569 164 T CA 0.334 62.463 62.100 0.049 0.000 0.984 164 T CB 1.295 70.103 68.868 -0.100 0.000 1.629 164 T HN 1.527 nan 8.240 nan 0.000 0.494 165 Y N -0.448 119.748 120.300 -0.174 0.000 2.896 165 Y HA 0.895 5.446 4.550 0.001 0.000 0.317 165 Y C -1.334 174.308 175.900 -0.429 0.000 1.444 165 Y CA -1.098 56.930 58.100 -0.119 0.000 1.084 165 Y CB 0.669 39.138 38.460 0.015 0.000 1.382 165 Y HN 0.810 nan 8.280 nan 0.000 0.471 166 H N -0.283 118.753 119.070 -0.057 0.000 2.946 166 H HA 0.695 5.252 4.556 0.002 0.000 0.365 166 H C -1.213 174.148 175.328 0.055 0.000 1.197 166 H CA -0.937 55.032 56.048 -0.132 0.000 1.131 166 H CB 1.819 31.574 29.762 -0.013 0.000 1.849 166 H HN 0.732 nan 8.280 nan 0.000 0.555 167 L N 1.614 122.923 121.223 0.143 0.000 2.379 167 L HA 0.493 4.834 4.340 0.001 0.000 0.269 167 L C 0.320 177.263 176.870 0.121 0.000 1.084 167 L CA -1.061 53.873 54.840 0.157 0.000 0.802 167 L CB 0.698 42.802 42.059 0.075 0.000 1.175 167 L HN 0.383 nan 8.230 nan 0.000 0.448 168 R N 1.118 121.671 120.500 0.089 0.000 2.500 168 R HA 0.095 4.436 4.340 0.001 0.000 0.275 168 R C 0.759 177.048 176.300 -0.018 0.000 1.051 168 R CA -0.395 55.727 56.100 0.036 0.000 1.088 168 R CB 0.904 31.222 30.300 0.031 0.000 1.063 168 R HN 0.676 nan 8.270 nan 0.000 0.511 169 E N 1.385 121.573 120.200 -0.019 0.000 2.068 169 E HA -0.290 4.061 4.350 0.001 0.000 0.207 169 E C 1.503 178.072 176.600 -0.052 0.000 1.032 169 E CA 2.763 59.138 56.400 -0.042 0.000 0.839 169 E CB 0.082 29.765 29.700 -0.028 0.000 0.758 169 E HN 0.699 nan 8.360 nan 0.000 0.457 170 S N -0.049 115.625 115.700 -0.043 0.000 2.400 170 S HA -0.217 4.254 4.470 0.001 0.000 0.232 170 S C 1.803 176.312 174.600 -0.151 0.000 1.025 170 S CA 1.422 59.605 58.200 -0.027 0.000 0.993 170 S CB -0.341 62.895 63.200 0.060 0.000 0.808 170 S HN 0.325 nan 8.310 nan 0.000 0.478 171 E N 1.131 121.130 120.200 -0.335 0.000 2.031 171 E HA -0.064 4.287 4.350 0.001 0.000 0.193 171 E C 2.064 178.694 176.600 0.050 0.000 0.994 171 E CA 1.245 57.400 56.400 -0.409 0.000 0.800 171 E CB -0.368 29.198 29.700 -0.225 0.000 0.752 171 E HN 0.518 nan 8.360 nan 0.000 0.447 172 L N 0.654 121.865 121.223 -0.020 0.000 2.261 172 L HA -0.159 4.182 4.340 0.001 0.000 0.216 172 L C 1.933 178.769 176.870 -0.058 0.000 1.114 172 L CA 1.093 55.882 54.840 -0.085 0.000 0.777 172 L CB 0.071 42.023 42.059 -0.180 0.000 0.910 172 L HN -0.044 nan 8.230 nan 0.000 0.440 173 V N -0.862 119.050 119.914 -0.003 0.000 2.488 173 V HA -0.206 3.914 4.120 0.001 0.000 0.246 173 V C 2.176 178.350 176.094 0.133 0.000 1.046 173 V CA 1.657 63.974 62.300 0.028 0.000 1.053 173 V CB -0.821 31.019 31.823 0.029 0.000 0.679 173 V HN 0.562 nan 8.190 nan 0.000 0.458 174 F N 2.386 122.390 119.950 0.091 0.000 2.171 174 F HA -0.024 4.504 4.527 0.002 0.000 0.300 174 F C 2.115 178.055 175.800 0.233 0.000 1.090 174 F CA 1.665 59.787 58.000 0.203 0.000 1.293 174 F CB -0.710 38.485 39.000 0.325 0.000 1.013 174 F HN 0.130 nan 8.300 nan 0.000 0.486 175 G N -0.293 108.562 108.800 0.092 0.000 2.402 175 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 175 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 175 G C 1.825 176.610 174.900 -0.191 0.000 1.162 175 G CA 0.735 45.801 45.100 -0.057 0.000 0.777 175 G HN 0.608 nan 8.290 nan 0.000 0.539 176 A N 1.039 123.774 122.820 -0.142 0.000 1.845 176 A HA -0.029 4.291 4.320 0.001 0.000 0.215 176 A C 2.243 179.851 177.584 0.039 0.000 1.195 176 A CA 2.118 54.094 52.037 -0.102 0.000 0.616 176 A CB -0.546 18.411 19.000 -0.071 0.000 0.832 176 A HN 0.335 nan 8.150 nan 0.000 0.443 177 K N -1.232 119.222 120.400 0.090 0.000 2.097 177 K HA -0.309 4.012 4.320 0.001 0.000 0.214 177 K C 2.416 179.117 176.600 0.169 0.000 1.052 177 K CA 2.301 58.731 56.287 0.238 0.000 0.932 177 K CB -0.157 32.483 32.500 0.234 0.000 0.716 177 K HN 0.542 nan 8.250 nan 0.000 0.455 178 Q N -0.324 119.392 119.800 -0.141 0.000 2.096 178 Q HA 0.023 4.364 4.340 0.001 0.000 0.197 178 Q C 1.880 177.776 176.000 -0.172 0.000 0.964 178 Q CA 1.454 57.084 55.803 -0.290 0.000 0.838 178 Q CB -0.159 28.250 28.738 -0.549 0.000 0.906 178 Q HN 0.345 nan 8.270 nan 0.000 0.444 179 A N -0.102 122.614 122.820 -0.173 0.000 1.940 179 A HA -0.242 4.079 4.320 0.001 0.000 0.221 179 A C 1.824 179.518 177.584 0.184 0.000 1.190 179 A CA 1.839 53.744 52.037 -0.220 0.000 0.647 179 A CB -1.272 17.296 19.000 -0.720 0.000 0.821 179 A HN 0.736 nan 8.150 nan 0.000 0.457 180 W N 0.550 121.919 121.300 0.115 0.000 2.409 180 W HA -0.069 4.592 4.660 0.001 0.000 0.299 180 W C 2.359 178.844 176.519 -0.056 0.000 1.203 180 W CA 1.226 58.629 57.345 0.097 0.000 1.298 180 W CB -0.747 28.745 29.460 0.054 0.000 1.127 180 W HN 0.396 nan 8.180 nan 0.000 0.528 181 R N 0.588 121.005 120.500 -0.138 0.000 2.113 181 R HA -0.221 4.120 4.340 0.001 0.000 0.244 181 R C 1.552 177.691 176.300 -0.269 0.000 1.142 181 R CA 2.174 57.942 56.100 -0.554 0.000 0.953 181 R CB -0.690 28.996 30.300 -1.024 0.000 0.860 181 R HN 0.107 nan 8.270 nan 0.000 0.438 182 N N 0.227 118.840 118.700 -0.146 0.000 2.449 182 N HA 0.013 4.754 4.740 0.001 0.000 0.191 182 N C -0.551 174.938 175.510 -0.035 0.000 1.161 182 N CA 0.679 53.673 53.050 -0.093 0.000 0.863 182 N CB 0.599 39.033 38.487 -0.088 0.000 0.980 182 N HN 0.198 nan 8.380 nan 0.000 0.458 183 A N 2.052 124.903 122.820 0.052 0.000 2.544 183 A HA 0.298 4.619 4.320 0.001 0.000 0.301 183 A C -1.249 176.332 177.584 -0.006 0.000 1.368 183 A CA -1.128 50.938 52.037 0.050 0.000 1.045 183 A CB 0.334 19.406 19.000 0.119 0.000 1.129 183 A HN -0.046 nan 8.150 nan 0.000 0.540 184 P HA -0.162 nan 4.420 nan 0.000 0.218 184 P C 1.113 178.380 177.300 -0.055 0.000 1.146 184 P CA 1.275 64.328 63.100 -0.078 0.000 0.813 184 P CB 0.152 31.768 31.700 -0.140 0.000 0.778 185 R N -2.583 117.855 120.500 -0.104 0.000 2.334 185 R HA 0.158 4.499 4.340 0.001 0.000 0.216 185 R C 0.117 176.407 176.300 -0.016 0.000 0.905 185 R CA -0.213 55.834 56.100 -0.088 0.000 1.064 185 R CB -0.350 29.762 30.300 -0.313 0.000 1.046 185 R HN 0.160 nan 8.270 nan 0.000 0.508 186 C N 0.679 119.975 119.300 -0.006 0.000 2.373 186 C HA 0.156 4.617 4.460 0.001 0.000 0.354 186 C C 1.972 176.924 174.990 -0.063 0.000 1.249 186 C CA -0.555 58.485 59.018 0.037 0.000 1.784 186 C CB 0.301 28.161 27.740 0.201 0.000 2.408 186 C HN 0.291 nan 8.230 nan 0.000 0.542 187 V N 6.145 125.979 119.914 -0.133 0.000 3.217 187 V HA 0.132 4.252 4.120 0.001 0.000 0.264 187 V C 1.923 178.050 176.094 0.055 0.000 1.135 187 V CA 2.253 64.412 62.300 -0.235 0.000 1.142 187 V CB -0.199 31.481 31.823 -0.238 0.000 0.754 187 V HN 1.074 nan 8.190 nan 0.000 0.484 188 G N -0.609 108.250 108.800 0.097 0.000 3.088 188 G HA2 -0.038 3.923 3.960 0.001 0.000 0.212 188 G HA3 -0.038 3.923 3.960 0.001 0.000 0.212 188 G C 1.336 176.261 174.900 0.042 0.000 1.173 188 G CA -0.253 44.921 45.100 0.124 0.000 0.779 188 G HN 0.467 nan 8.290 nan 0.000 0.540 189 R N -0.251 120.206 120.500 -0.071 0.000 2.377 189 R HA 0.089 4.430 4.340 0.001 0.000 0.207 189 R C 1.977 177.833 176.300 -0.739 0.000 1.075 189 R CA 0.171 55.933 56.100 -0.563 0.000 1.035 189 R CB -0.216 29.758 30.300 -0.544 0.000 0.857 189 R HN 0.451 nan 8.270 nan 0.000 0.475 190 I N 0.850 121.174 120.570 -0.410 0.000 2.394 190 I HA -0.249 3.921 4.170 0.001 0.000 0.251 190 I C 1.730 177.752 176.117 -0.159 0.000 1.136 190 I CA 1.289 62.501 61.300 -0.148 0.000 1.425 190 I CB 0.165 38.182 38.000 0.028 0.000 1.079 190 I HN 0.134 nan 8.210 nan 0.000 0.425 191 Q N 0.619 120.269 119.800 -0.250 0.000 2.436 191 Q HA -0.163 4.178 4.340 0.001 0.000 0.209 191 Q C 1.743 177.394 176.000 -0.582 0.000 0.965 191 Q CA 0.923 56.573 55.803 -0.255 0.000 0.910 191 Q CB -0.414 28.308 28.738 -0.026 0.000 0.980 191 Q HN 0.813 nan 8.270 nan 0.000 0.491 192 W N 0.072 120.712 121.300 -1.099 0.000 2.336 192 W HA -0.131 4.530 4.660 0.002 0.000 0.277 192 W C 1.177 177.467 176.519 -0.380 0.000 1.211 192 W CA 1.016 57.651 57.345 -1.182 0.000 1.187 192 W CB -1.228 27.639 29.460 -0.987 0.000 1.132 192 W HN 0.063 nan 8.180 nan 0.000 0.562 193 G N 1.292 109.446 108.800 -1.076 0.000 2.511 193 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 193 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 193 G C 0.789 175.502 174.900 -0.312 0.000 1.133 193 G CA 0.402 44.968 45.100 -0.891 0.000 0.792 193 G HN 0.198 nan 8.290 nan 0.000 0.539 194 K N 0.126 120.428 120.400 -0.163 0.000 2.356 194 K HA 0.546 4.867 4.320 0.001 0.000 0.243 194 K C -1.469 175.231 176.600 0.166 0.000 1.072 194 K CA -0.649 55.642 56.287 0.007 0.000 1.014 194 K CB 0.384 32.902 32.500 0.030 0.000 1.523 194 K HN 0.021 nan 8.250 nan 0.000 0.455 195 L N 3.011 124.315 121.223 0.134 0.000 2.441 195 L HA 0.420 4.761 4.340 0.001 0.000 0.270 195 L C -1.287 175.583 176.870 -0.000 0.000 0.973 195 L CA -0.449 54.484 54.840 0.154 0.000 0.842 195 L CB 1.899 44.104 42.059 0.243 0.000 1.239 195 L HN 0.559 nan 8.230 nan 0.000 0.406 196 Q N 3.296 123.057 119.800 -0.066 0.000 2.296 196 Q HA 0.446 4.787 4.340 0.001 0.000 0.263 196 Q C -1.438 174.271 176.000 -0.485 0.000 1.026 196 Q CA 0.045 55.638 55.803 -0.350 0.000 0.912 196 Q CB 0.984 29.397 28.738 -0.542 0.000 1.198 196 Q HN 0.531 nan 8.270 nan 0.000 0.407 197 V N 6.644 126.272 119.914 -0.477 0.000 2.318 197 V HA 0.350 4.471 4.120 0.001 0.000 0.271 197 V C -0.703 175.106 176.094 -0.475 0.000 1.030 197 V CA -0.519 61.564 62.300 -0.361 0.000 0.844 197 V CB 0.011 31.718 31.823 -0.194 0.000 1.015 197 V HN 0.634 nan 8.190 nan 0.000 0.460 198 F N 2.776 122.607 119.950 -0.199 0.000 2.405 198 F HA 0.372 4.899 4.527 0.001 0.000 0.355 198 F C 0.545 176.181 175.800 -0.274 0.000 1.121 198 F CA -0.868 57.005 58.000 -0.212 0.000 1.112 198 F CB 0.946 39.829 39.000 -0.195 0.000 1.126 198 F HN 0.421 nan 8.300 nan 0.000 0.481 199 D N 3.260 123.620 120.400 -0.067 0.000 2.411 199 D HA 0.394 5.035 4.640 0.001 0.000 0.225 199 D C 0.069 176.189 176.300 -0.300 0.000 1.156 199 D CA -0.085 53.802 54.000 -0.187 0.000 0.874 199 D CB 1.081 41.809 40.800 -0.121 0.000 1.034 199 D HN 0.594 nan 8.370 nan 0.000 0.502 200 A N 4.540 126.994 122.820 -0.610 0.000 2.630 200 A HA 0.177 4.498 4.320 0.001 0.000 0.290 200 A C 1.524 178.713 177.584 -0.657 0.000 1.267 200 A CA -0.416 50.925 52.037 -1.159 0.000 0.950 200 A CB -0.008 17.655 19.000 -2.228 0.000 1.144 200 A HN 0.548 nan 8.150 nan 0.000 0.527 201 R N 0.908 121.207 120.500 -0.335 0.000 2.307 201 R HA -0.036 4.304 4.340 0.001 0.000 0.199 201 R C 0.057 176.301 176.300 -0.092 0.000 1.000 201 R CA 1.016 57.013 56.100 -0.171 0.000 1.023 201 R CB 0.099 30.355 30.300 -0.073 0.000 0.908 201 R HN 0.654 nan 8.270 nan 0.000 0.473 202 D N 0.132 120.500 120.400 -0.053 0.000 3.179 202 D HA 0.002 4.643 4.640 0.001 0.000 0.267 202 D C -0.722 175.643 176.300 0.109 0.000 1.348 202 D CA -0.312 53.711 54.000 0.038 0.000 0.897 202 D CB -0.197 40.639 40.800 0.060 0.000 1.062 202 D HN -0.027 nan 8.370 nan 0.000 0.494 203 C N 1.031 120.367 119.300 0.060 0.000 2.455 203 C HA 0.697 5.157 4.460 0.001 0.000 0.320 203 C C 0.748 175.829 174.990 0.153 0.000 1.226 203 C CA -0.123 58.988 59.018 0.156 0.000 1.569 203 C CB 1.076 28.916 27.740 0.166 0.000 2.200 203 C HN 0.484 nan 8.230 nan 0.000 0.491 204 S N 1.949 117.803 115.700 0.258 0.000 3.067 204 S HA 0.364 4.835 4.470 0.001 0.000 0.253 204 S C -0.326 174.436 174.600 0.271 0.000 0.942 204 S CA 0.204 58.601 58.200 0.328 0.000 1.197 204 S CB -0.595 62.734 63.200 0.216 0.000 1.143 204 S HN 1.558 nan 8.310 nan 0.000 0.638 205 S N -0.329 115.530 115.700 0.264 0.000 2.565 205 S HA 0.827 5.298 4.470 0.001 0.000 0.269 205 S C 0.910 175.608 174.600 0.163 0.000 1.153 205 S CA -0.358 57.953 58.200 0.185 0.000 0.835 205 S CB 0.936 64.215 63.200 0.132 0.000 1.122 205 S HN 0.707 nan 8.310 nan 0.000 0.462 206 A N 0.908 123.785 122.820 0.096 0.000 1.908 206 A HA -0.137 4.184 4.320 0.001 0.000 0.218 206 A C 2.093 179.593 177.584 -0.140 0.000 1.181 206 A CA 2.335 54.365 52.037 -0.012 0.000 0.627 206 A CB -1.256 17.776 19.000 0.053 0.000 0.818 206 A HN 0.945 nan 8.150 nan 0.000 0.445 207 Q N 0.176 120.009 119.800 0.055 0.000 2.234 207 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 207 Q C 1.670 177.711 176.000 0.068 0.000 0.980 207 Q CA 2.316 58.176 55.803 0.095 0.000 0.869 207 Q CB -0.350 28.518 28.738 0.216 0.000 0.912 207 Q HN 0.781 nan 8.270 nan 0.000 0.436 208 E N -1.022 119.236 120.200 0.097 0.000 2.170 208 E HA -0.043 4.308 4.350 0.001 0.000 0.191 208 E C 1.953 178.705 176.600 0.253 0.000 0.981 208 E CA 0.708 57.188 56.400 0.134 0.000 0.830 208 E CB -0.049 29.768 29.700 0.196 0.000 0.775 208 E HN 0.438 nan 8.360 nan 0.000 0.470 209 M N 0.236 119.961 119.600 0.208 0.000 2.065 209 M HA -0.179 4.302 4.480 0.001 0.000 0.259 209 M C 2.205 178.588 176.300 0.138 0.000 1.069 209 M CA 1.469 56.881 55.300 0.187 0.000 1.110 209 M CB -0.383 32.078 32.600 -0.232 0.000 1.328 209 M HN 0.124 nan 8.290 nan 0.000 0.405 210 F N 1.394 121.157 119.950 -0.311 0.000 2.091 210 F HA -0.261 4.266 4.527 0.001 0.000 0.299 210 F C 2.348 178.075 175.800 -0.123 0.000 1.103 210 F CA 2.183 59.962 58.000 -0.368 0.000 1.228 210 F CB -0.948 37.592 39.000 -0.767 0.000 0.984 210 F HN 0.115 nan 8.300 nan 0.000 0.477 211 T N -0.430 114.020 114.554 -0.174 0.000 2.652 211 T HA -0.271 4.080 4.350 0.001 0.000 0.267 211 T C 1.750 176.318 174.700 -0.220 0.000 1.039 211 T CA 1.981 63.919 62.100 -0.270 0.000 1.153 211 T CB -0.978 67.763 68.868 -0.211 0.000 0.863 211 T HN 0.287 nan 8.240 nan 0.000 0.428 212 Y N 1.188 121.442 120.300 -0.078 0.000 2.114 212 Y HA -0.080 4.471 4.550 0.001 0.000 0.282 212 Y C 2.330 178.161 175.900 -0.114 0.000 1.165 212 Y CA 0.651 58.688 58.100 -0.104 0.000 1.148 212 Y CB -0.651 37.781 38.460 -0.047 0.000 0.972 212 Y HN 0.197 nan 8.280 nan 0.000 0.504 213 I N -1.711 118.954 120.570 0.159 0.000 2.226 213 I HA -0.362 3.809 4.170 0.001 0.000 0.245 213 I C 2.297 178.352 176.117 -0.104 0.000 1.100 213 I CA 1.050 62.375 61.300 0.043 0.000 1.374 213 I CB -0.568 37.455 38.000 0.038 0.000 1.057 213 I HN 0.270 nan 8.210 nan 0.000 0.413 214 C N 0.683 119.814 119.300 -0.281 0.000 2.419 214 C HA -0.133 4.328 4.460 0.001 0.000 0.281 214 C C 2.458 177.343 174.990 -0.177 0.000 1.336 214 C CA 1.153 59.982 59.018 -0.315 0.000 1.770 214 C CB -1.742 25.673 27.740 -0.541 0.000 1.929 214 C HN 0.543 nan 8.230 nan 0.000 0.509 215 N N -0.626 117.965 118.700 -0.182 0.000 2.148 215 N HA -0.136 4.605 4.740 0.001 0.000 0.186 215 N C 1.623 177.049 175.510 -0.141 0.000 1.031 215 N CA 1.016 53.953 53.050 -0.189 0.000 0.848 215 N CB -0.351 37.951 38.487 -0.308 0.000 1.005 215 N HN 0.649 nan 8.380 nan 0.000 0.427 216 H N 1.099 119.983 119.070 -0.310 0.000 2.292 216 H HA -0.174 4.383 4.556 0.001 0.000 0.292 216 H C 1.964 177.328 175.328 0.059 0.000 1.100 216 H CA 1.970 57.928 56.048 -0.149 0.000 1.238 216 H CB -0.063 29.651 29.762 -0.080 0.000 1.355 216 H HN 0.170 nan 8.280 nan 0.000 0.484 217 I N 0.809 121.520 120.570 0.235 0.000 2.099 217 I HA -0.317 3.853 4.170 0.001 0.000 0.239 217 I C 2.445 178.635 176.117 0.122 0.000 1.066 217 I CA 1.796 63.197 61.300 0.169 0.000 1.324 217 I CB -0.377 37.658 38.000 0.059 0.000 1.037 217 I HN 0.394 nan 8.210 nan 0.000 0.401 218 K N 0.405 120.844 120.400 0.066 0.000 2.044 218 K HA -0.286 4.035 4.320 0.001 0.000 0.210 218 K C 2.250 178.908 176.600 0.097 0.000 1.049 218 K CA 2.121 58.441 56.287 0.055 0.000 0.927 218 K CB -0.946 31.569 32.500 0.025 0.000 0.713 218 K HN 0.332 nan 8.250 nan 0.000 0.443 219 Y N 1.920 122.239 120.300 0.030 0.000 2.114 219 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 219 Y C 2.562 178.521 175.900 0.099 0.000 1.143 219 Y CA 1.732 59.883 58.100 0.085 0.000 1.135 219 Y CB -0.427 38.147 38.460 0.189 0.000 0.980 219 Y HN 0.103 nan 8.280 nan 0.000 0.499 220 A N -0.967 121.992 122.820 0.232 0.000 1.969 220 A HA -0.129 4.192 4.320 0.001 0.000 0.218 220 A C 2.158 179.790 177.584 0.079 0.000 1.169 220 A CA 2.088 54.234 52.037 0.182 0.000 0.635 220 A CB -1.155 18.023 19.000 0.298 0.000 0.810 220 A HN 0.539 nan 8.150 nan 0.000 0.445 221 T N -0.716 113.880 114.554 0.070 0.000 2.809 221 T HA -0.034 4.316 4.350 0.001 0.000 0.260 221 T C 0.905 175.599 174.700 -0.011 0.000 1.039 221 T CA 0.799 62.932 62.100 0.054 0.000 1.141 221 T CB -0.421 68.482 68.868 0.059 0.000 0.869 221 T HN 0.718 nan 8.240 nan 0.000 0.437 222 N N 0.692 119.357 118.700 -0.057 0.000 2.727 222 N HA -0.234 4.507 4.740 0.001 0.000 0.251 222 N C -0.375 175.098 175.510 -0.062 0.000 1.040 222 N CA 0.024 53.016 53.050 -0.096 0.000 0.712 222 N CB -0.478 37.911 38.487 -0.164 0.000 0.912 222 N HN 0.319 nan 8.380 nan 0.000 0.545 223 R N -1.626 118.849 120.500 -0.041 0.000 3.913 223 R HA -0.271 4.070 4.340 0.001 0.000 0.308 223 R C 1.202 177.473 176.300 -0.048 0.000 1.225 223 R CA 1.487 57.563 56.100 -0.039 0.000 0.869 223 R CB -1.780 28.497 30.300 -0.038 0.000 1.266 223 R HN 0.872 nan 8.270 nan 0.000 0.534 224 G N -0.613 108.160 108.800 -0.044 0.000 2.192 224 G HA2 -0.308 3.653 3.960 0.001 0.000 0.193 224 G HA3 -0.308 3.653 3.960 0.001 0.000 0.193 224 G C -0.163 174.704 174.900 -0.055 0.000 0.999 224 G CA -0.000 45.069 45.100 -0.051 0.000 0.659 224 G HN 0.480 nan 8.290 nan 0.000 0.503 225 N N 1.190 119.852 118.700 -0.064 0.000 3.083 225 N HA 0.399 5.140 4.740 0.001 0.000 0.260 225 N C 0.395 175.864 175.510 -0.068 0.000 1.163 225 N CA -0.670 52.329 53.050 -0.086 0.000 1.060 225 N CB -0.054 38.378 38.487 -0.091 0.000 1.345 225 N HN 0.126 nan 8.380 nan 0.000 0.515 226 L N 2.149 123.358 121.223 -0.023 0.000 2.554 226 L HA 0.006 4.347 4.340 0.001 0.000 0.293 226 L C 0.754 177.719 176.870 0.158 0.000 1.252 226 L CA 1.162 56.062 54.840 0.100 0.000 0.862 226 L CB 0.136 42.346 42.059 0.251 0.000 1.113 226 L HN 0.417 nan 8.230 nan 0.000 0.510 227 R N 0.865 121.487 120.500 0.205 0.000 2.621 227 R HA 0.385 4.726 4.340 0.001 0.000 0.284 227 R C -0.801 175.685 176.300 0.310 0.000 0.998 227 R CA -0.705 55.539 56.100 0.239 0.000 0.895 227 R CB 1.899 32.189 30.300 -0.017 0.000 1.195 227 R HN 0.574 nan 8.270 nan 0.000 0.450 228 S N 1.498 117.395 115.700 0.329 0.000 2.516 228 S HA 0.397 4.868 4.470 0.001 0.000 0.282 228 S C -0.493 174.197 174.600 0.149 0.000 1.286 228 S CA -0.068 58.238 58.200 0.176 0.000 1.066 228 S CB 0.943 64.232 63.200 0.147 0.000 0.884 228 S HN 0.620 nan 8.310 nan 0.000 0.491 229 A N 3.805 126.676 122.820 0.085 0.000 2.520 229 A HA 0.793 5.114 4.320 0.001 0.000 0.298 229 A C -1.001 176.647 177.584 0.107 0.000 1.051 229 A CA -0.597 51.428 52.037 -0.019 0.000 0.690 229 A CB 1.120 20.030 19.000 -0.149 0.000 1.281 229 A HN 0.775 nan 8.150 nan 0.000 0.402 230 I N 0.591 121.226 120.570 0.109 0.000 2.785 230 I HA 0.722 4.893 4.170 0.001 0.000 0.302 230 I C -0.923 175.374 176.117 0.300 0.000 1.069 230 I CA -0.376 61.116 61.300 0.321 0.000 1.045 230 I CB 2.591 40.696 38.000 0.175 0.000 1.236 230 I HN 0.606 nan 8.210 nan 0.000 0.429 231 T N 5.131 119.865 114.554 0.300 0.000 2.965 231 T HA 0.350 4.701 4.350 0.001 0.000 0.306 231 T C -0.868 173.708 174.700 -0.208 0.000 0.991 231 T CA -0.320 61.813 62.100 0.055 0.000 1.001 231 T CB 1.346 70.226 68.868 0.020 0.000 0.984 231 T HN 0.210 nan 8.240 nan 0.000 0.446 232 V N 4.973 124.699 119.914 -0.313 0.000 2.406 232 V HA 0.480 4.600 4.120 0.001 0.000 0.272 232 V C -0.209 175.608 176.094 -0.462 0.000 1.043 232 V CA -0.549 61.558 62.300 -0.321 0.000 0.915 232 V CB -0.152 31.413 31.823 -0.429 0.000 0.988 232 V HN 0.701 nan 8.190 nan 0.000 0.466 233 F N 5.469 125.318 119.950 -0.168 0.000 2.410 233 F HA 0.555 5.082 4.527 0.001 0.000 0.324 233 F C -1.844 173.866 175.800 -0.151 0.000 1.093 233 F CA -2.431 55.410 58.000 -0.264 0.000 1.028 233 F CB 0.538 39.380 39.000 -0.262 0.000 1.309 233 F HN 0.305 nan 8.300 nan 0.000 0.499 234 P HA 0.041 nan 4.420 nan 0.000 0.269 234 P C -1.251 176.132 177.300 0.139 0.000 1.209 234 P CA -0.464 62.609 63.100 -0.044 0.000 0.776 234 P CB 0.282 31.817 31.700 -0.274 0.000 0.876 235 Q N 2.943 122.794 119.800 0.084 0.000 2.394 235 Q HA 0.159 4.500 4.340 0.001 0.000 0.248 235 Q C -0.128 175.822 176.000 -0.083 0.000 0.992 235 Q CA -0.523 55.128 55.803 -0.253 0.000 0.888 235 Q CB 0.505 28.841 28.738 -0.670 0.000 1.257 235 Q HN 0.325 nan 8.270 nan 0.000 0.462 236 R N 0.554 120.978 120.500 -0.128 0.000 2.587 236 R HA 0.164 4.505 4.340 0.001 0.000 0.268 236 R C -0.532 175.712 176.300 -0.093 0.000 0.978 236 R CA 0.810 56.866 56.100 -0.073 0.000 1.097 236 R CB -0.245 29.991 30.300 -0.106 0.000 0.917 236 R HN 0.728 nan 8.270 nan 0.000 0.414 237 A N 4.083 126.882 122.820 -0.035 0.000 2.374 237 A HA 0.429 4.750 4.320 0.001 0.000 0.305 237 A C -1.626 175.944 177.584 -0.024 0.000 1.053 237 A CA -1.461 50.560 52.037 -0.028 0.000 0.726 237 A CB 1.601 20.612 19.000 0.018 0.000 1.229 237 A HN 0.498 nan 8.150 nan 0.000 0.431 238 P HA -0.121 nan 4.420 nan 0.000 0.218 238 P C 1.171 178.465 177.300 -0.010 0.000 1.146 238 P CA 1.926 65.013 63.100 -0.020 0.000 0.813 238 P CB 0.163 31.853 31.700 -0.017 0.000 0.778 239 G N -0.442 108.357 108.800 -0.003 0.000 3.233 239 G HA2 0.168 4.129 3.960 0.001 0.000 0.227 239 G HA3 0.168 4.129 3.960 0.001 0.000 0.227 239 G C 0.509 175.407 174.900 -0.002 0.000 1.175 239 G CA -0.250 44.850 45.100 0.001 0.000 0.781 239 G HN 0.449 nan 8.290 nan 0.000 0.542 240 R N -2.129 118.367 120.500 -0.007 0.000 2.690 240 R HA 0.563 4.904 4.340 0.001 0.000 0.269 240 R C 0.091 176.377 176.300 -0.023 0.000 1.037 240 R CA -0.484 55.607 56.100 -0.015 0.000 0.877 240 R CB 0.066 30.357 30.300 -0.015 0.000 1.255 240 R HN 0.033 nan 8.270 nan 0.000 0.467 241 G N 0.620 109.398 108.800 -0.037 0.000 2.664 241 G HA2 0.207 4.168 3.960 0.001 0.000 0.242 241 G HA3 0.207 4.168 3.960 0.001 0.000 0.242 241 G C -0.785 174.079 174.900 -0.059 0.000 1.225 241 G CA -0.396 44.681 45.100 -0.038 0.000 0.849 241 G HN 0.618 nan 8.290 nan 0.000 0.581 242 D N -0.397 119.989 120.400 -0.024 0.000 2.313 242 D HA 0.227 4.867 4.640 0.001 0.000 0.247 242 D C -0.028 176.252 176.300 -0.033 0.000 1.094 242 D CA 0.085 54.095 54.000 0.016 0.000 0.925 242 D CB 0.936 41.770 40.800 0.058 0.000 1.188 242 D HN 0.127 nan 8.370 nan 0.000 0.430 243 F N 1.495 121.465 119.950 0.033 0.000 2.504 243 F HA 0.162 4.689 4.527 0.001 0.000 0.369 243 F C 1.270 177.082 175.800 0.020 0.000 1.082 243 F CA 0.320 58.325 58.000 0.009 0.000 1.216 243 F CB 0.454 39.456 39.000 0.003 0.000 1.108 243 F HN -0.184 nan 8.300 nan 0.000 0.554 244 R N 3.751 124.358 120.500 0.178 0.000 2.725 244 R HA 0.563 4.904 4.340 0.001 0.000 0.277 244 R C -1.096 175.307 176.300 0.173 0.000 0.987 244 R CA -1.008 55.210 56.100 0.198 0.000 0.901 244 R CB 2.219 32.703 30.300 0.307 0.000 1.207 244 R HN 0.594 nan 8.270 nan 0.000 0.463 245 I N 1.288 121.953 120.570 0.157 0.000 2.354 245 I HA 0.205 4.375 4.170 0.001 0.000 0.292 245 I C 0.529 176.842 176.117 0.327 0.000 0.989 245 I CA -0.482 60.914 61.300 0.161 0.000 1.188 245 I CB 1.418 39.443 38.000 0.042 0.000 1.342 245 I HN 0.499 nan 8.210 nan 0.000 0.457 246 W N 3.107 124.428 121.300 0.034 0.000 2.476 246 W HA -0.012 4.649 4.660 0.002 0.000 0.281 246 W C 0.877 177.471 176.519 0.125 0.000 1.230 246 W CA 0.069 57.493 57.345 0.133 0.000 1.287 246 W CB -0.686 28.821 29.460 0.079 0.000 1.108 246 W HN 0.398 nan 8.180 nan 0.000 0.567 247 N N -0.027 118.809 118.700 0.226 0.000 2.518 247 N HA -0.000 4.741 4.740 0.001 0.000 0.266 247 N C 1.383 176.942 175.510 0.082 0.000 1.196 247 N CA 0.803 53.919 53.050 0.111 0.000 0.947 247 N CB 0.935 39.431 38.487 0.016 0.000 1.098 247 N HN -0.102 nan 8.380 nan 0.000 0.450 248 S N 1.077 116.820 115.700 0.072 0.000 2.406 248 S HA -0.068 4.402 4.470 0.001 0.000 0.228 248 S C 0.422 175.010 174.600 -0.020 0.000 1.020 248 S CA 0.800 59.025 58.200 0.042 0.000 0.965 248 S CB 0.007 63.252 63.200 0.075 0.000 0.798 248 S HN 0.642 nan 8.310 nan 0.000 0.488 249 Q N -0.708 119.072 119.800 -0.033 0.000 2.552 249 Q HA 0.568 4.909 4.340 0.001 0.000 0.289 249 Q C 0.470 176.396 176.000 -0.124 0.000 1.097 249 Q CA -0.653 55.097 55.803 -0.088 0.000 0.812 249 Q CB 1.665 30.384 28.738 -0.032 0.000 1.460 249 Q HN 0.137 nan 8.270 nan 0.000 0.452 250 L N -0.204 120.924 121.223 -0.158 0.000 2.127 250 L HA 0.111 4.452 4.340 0.001 0.000 0.203 250 L C 0.427 177.162 176.870 -0.225 0.000 1.080 250 L CA 0.566 55.312 54.840 -0.158 0.000 0.768 250 L CB 0.246 42.216 42.059 -0.148 0.000 0.924 250 L HN 0.248 nan 8.230 nan 0.000 0.444 251 V N 0.072 119.773 119.914 -0.355 0.000 2.630 251 V HA 0.558 4.679 4.120 0.001 0.000 0.305 251 V C -0.113 175.463 176.094 -0.863 0.000 1.046 251 V CA -0.657 61.235 62.300 -0.681 0.000 0.934 251 V CB 1.756 33.005 31.823 -0.955 0.000 1.003 251 V HN 0.265 nan 8.190 nan 0.000 0.451 252 R N 1.565 121.540 120.500 -0.875 0.000 2.828 252 R HA 0.370 4.711 4.340 0.001 0.000 0.280 252 R C -2.119 173.892 176.300 -0.481 0.000 1.020 252 R CA -0.866 54.926 56.100 -0.514 0.000 0.855 252 R CB 1.633 31.847 30.300 -0.143 0.000 1.278 252 R HN 0.613 nan 8.270 nan 0.000 0.495 253 Y N 0.046 120.370 120.300 0.039 0.000 2.567 253 Y HA 0.619 5.170 4.550 0.001 0.000 0.333 253 Y C 0.710 176.585 175.900 -0.041 0.000 1.106 253 Y CA -0.621 57.506 58.100 0.045 0.000 1.157 253 Y CB 1.374 39.958 38.460 0.207 0.000 1.277 253 Y HN 0.756 nan 8.280 nan 0.000 0.490 254 A N 0.561 123.438 122.820 0.095 0.000 2.466 254 A HA 0.481 4.802 4.320 0.001 0.000 0.238 254 A C 0.576 177.984 177.584 -0.293 0.000 1.074 254 A CA 0.435 52.341 52.037 -0.217 0.000 0.774 254 A CB -0.522 18.203 19.000 -0.458 0.000 1.015 254 A HN 0.986 nan 8.150 nan 0.000 0.498 255 G N 1.024 109.614 108.800 -0.350 0.000 3.418 255 G HA2 0.505 4.466 3.960 0.001 0.000 0.325 255 G HA3 0.505 4.466 3.960 0.001 0.000 0.325 255 G C -0.923 173.852 174.900 -0.208 0.000 1.556 255 G CA -0.299 44.654 45.100 -0.245 0.000 1.047 255 G HN 0.538 nan 8.290 nan 0.000 0.500 256 Y N 1.347 121.672 120.300 0.041 0.000 2.585 256 Y HA 0.323 4.874 4.550 0.001 0.000 0.354 256 Y C 1.195 177.102 175.900 0.012 0.000 1.024 256 Y CA -1.037 57.086 58.100 0.038 0.000 1.321 256 Y CB 0.466 38.945 38.460 0.031 0.000 1.151 256 Y HN 0.486 nan 8.280 nan 0.000 0.525 257 R N 3.293 123.873 120.500 0.133 0.000 2.538 257 R HA 0.024 4.365 4.340 0.001 0.000 0.282 257 R C -0.486 175.862 176.300 0.080 0.000 1.009 257 R CA 0.290 56.439 56.100 0.081 0.000 1.063 257 R CB 0.326 30.660 30.300 0.057 0.000 0.945 257 R HN 0.602 nan 8.270 nan 0.000 0.414 258 Q N 3.155 122.986 119.800 0.052 0.000 2.301 258 Q HA 0.078 4.419 4.340 0.001 0.000 0.267 258 Q C 0.364 176.376 176.000 0.020 0.000 1.035 258 Q CA -0.772 55.050 55.803 0.033 0.000 0.856 258 Q CB 1.683 30.436 28.738 0.025 0.000 1.337 258 Q HN 0.727 nan 8.270 nan 0.000 0.450 259 Q N 0.948 120.754 119.800 0.011 0.000 2.118 259 Q HA -0.249 4.092 4.340 0.001 0.000 0.211 259 Q C 0.337 176.341 176.000 0.006 0.000 0.998 259 Q CA 2.348 58.154 55.803 0.006 0.000 0.872 259 Q CB -0.015 28.722 28.738 -0.001 0.000 0.925 259 Q HN 0.683 nan 8.270 nan 0.000 0.414 260 D N -1.646 118.757 120.400 0.005 0.000 2.494 260 D HA 0.096 4.737 4.640 0.001 0.000 0.249 260 D C 0.923 177.228 176.300 0.008 0.000 1.223 260 D CA 0.727 54.730 54.000 0.004 0.000 0.865 260 D CB -0.377 40.423 40.800 0.001 0.000 0.974 260 D HN 0.388 nan 8.370 nan 0.000 0.491 261 G N -0.182 108.625 108.800 0.011 0.000 2.270 261 G HA2 -0.390 3.571 3.960 0.001 0.000 0.268 261 G HA3 -0.390 3.571 3.960 0.001 0.000 0.268 261 G C 0.767 175.677 174.900 0.016 0.000 0.982 261 G CA 0.994 46.102 45.100 0.013 0.000 0.628 261 G HN 0.864 nan 8.290 nan 0.000 0.544 262 S N -1.177 114.532 115.700 0.015 0.000 2.596 262 S HA 0.691 5.162 4.470 0.001 0.000 0.262 262 S C 0.034 174.645 174.600 0.017 0.000 1.218 262 S CA 0.287 58.496 58.200 0.014 0.000 0.998 262 S CB 1.895 65.102 63.200 0.012 0.000 1.060 262 S HN 1.238 nan 8.310 nan 0.000 0.552 263 V N 1.055 120.975 119.914 0.011 0.000 2.697 263 V HA 0.441 4.562 4.120 0.001 0.000 0.300 263 V C -0.391 175.707 176.094 0.006 0.000 1.115 263 V CA -0.765 61.543 62.300 0.012 0.000 0.912 263 V CB 1.589 33.401 31.823 -0.018 0.000 1.024 263 V HN 0.925 nan 8.190 nan 0.000 0.431 264 R N 3.292 123.828 120.500 0.061 0.000 2.421 264 R HA 0.556 4.897 4.340 0.001 0.000 0.305 264 R C 0.815 177.119 176.300 0.007 0.000 1.039 264 R CA 1.716 57.861 56.100 0.075 0.000 1.003 264 R CB 0.105 30.515 30.300 0.182 0.000 0.959 264 R HN 1.455 nan 8.270 nan 0.000 0.427 265 G N 3.242 111.965 108.800 -0.128 0.000 2.527 265 G HA2 -0.270 3.691 3.960 0.001 0.000 0.227 265 G HA3 -0.270 3.691 3.960 0.001 0.000 0.227 265 G C -1.190 173.397 174.900 -0.523 0.000 1.291 265 G CA -0.087 44.851 45.100 -0.271 0.000 0.904 265 G HN 0.703 nan 8.290 nan 0.000 0.577 266 D N 1.684 121.831 120.400 -0.422 0.000 2.336 266 D HA 0.476 5.117 4.640 0.001 0.000 0.249 266 D C -0.727 175.448 176.300 -0.209 0.000 1.213 266 D CA -1.771 51.949 54.000 -0.466 0.000 0.870 266 D CB 1.225 42.056 40.800 0.052 0.000 1.076 266 D HN 0.013 nan 8.370 nan 0.000 0.483 267 P HA -0.094 nan 4.420 nan 0.000 0.221 267 P C 0.717 178.021 177.300 0.006 0.000 1.145 267 P CA 0.860 63.920 63.100 -0.067 0.000 0.795 267 P CB 0.206 31.884 31.700 -0.036 0.000 0.775 268 A N -1.081 121.761 122.820 0.036 0.000 2.238 268 A HA 0.004 4.325 4.320 0.001 0.000 0.208 268 A C 1.262 178.896 177.584 0.084 0.000 1.177 268 A CA 0.757 52.850 52.037 0.093 0.000 0.804 268 A CB -0.630 18.454 19.000 0.140 0.000 0.823 268 A HN 0.119 nan 8.150 nan 0.000 0.482 269 N N -0.756 117.972 118.700 0.048 0.000 2.365 269 N HA 0.146 4.887 4.740 0.001 0.000 0.257 269 N C 0.860 176.359 175.510 -0.018 0.000 1.287 269 N CA 0.049 53.115 53.050 0.027 0.000 0.882 269 N CB 0.893 39.398 38.487 0.029 0.000 1.250 269 N HN 0.114 nan 8.380 nan 0.000 0.507 270 V N 1.009 120.919 119.914 -0.007 0.000 2.237 270 V HA -0.195 3.926 4.120 0.001 0.000 0.245 270 V C 2.399 178.490 176.094 -0.005 0.000 1.046 270 V CA 1.773 64.067 62.300 -0.010 0.000 1.007 270 V CB -0.167 31.663 31.823 0.012 0.000 0.638 270 V HN 0.369 nan 8.190 nan 0.000 0.445 271 E N -0.548 119.659 120.200 0.011 0.000 2.077 271 E HA -0.258 4.093 4.350 0.001 0.000 0.193 271 E C 2.102 178.646 176.600 -0.094 0.000 0.989 271 E CA 1.660 58.054 56.400 -0.009 0.000 0.800 271 E CB -0.142 29.596 29.700 0.062 0.000 0.746 271 E HN 0.526 nan 8.360 nan 0.000 0.452 272 I N 0.523 121.049 120.570 -0.074 0.000 2.614 272 I HA -0.174 3.997 4.170 0.001 0.000 0.258 272 I C 1.911 177.959 176.117 -0.115 0.000 1.189 272 I CA 1.254 62.479 61.300 -0.125 0.000 1.462 272 I CB 0.011 37.979 38.000 -0.054 0.000 1.092 272 I HN 0.004 nan 8.210 nan 0.000 0.442 273 T N -0.270 114.236 114.554 -0.080 0.000 2.942 273 T HA -0.077 4.273 4.350 0.001 0.000 0.265 273 T C 1.725 176.457 174.700 0.052 0.000 1.062 273 T CA 1.315 63.388 62.100 -0.044 0.000 1.139 273 T CB -0.055 68.785 68.868 -0.047 0.000 0.883 273 T HN 0.396 nan 8.240 nan 0.000 0.468 274 E N 0.703 120.914 120.200 0.019 0.000 2.046 274 E HA 0.057 4.408 4.350 0.001 0.000 0.190 274 E C 2.153 178.766 176.600 0.020 0.000 0.982 274 E CA 0.560 56.986 56.400 0.044 0.000 0.800 274 E CB -0.184 29.525 29.700 0.015 0.000 0.756 274 E HN 0.323 nan 8.360 nan 0.000 0.449 275 L N 0.347 121.538 121.223 -0.052 0.000 2.021 275 L HA -0.325 4.016 4.340 0.001 0.000 0.215 275 L C 2.556 179.473 176.870 0.078 0.000 1.074 275 L CA 1.019 55.839 54.840 -0.034 0.000 0.760 275 L CB -0.487 41.459 42.059 -0.190 0.000 0.889 275 L HN 0.388 nan 8.230 nan 0.000 0.433 276 C N -0.089 119.221 119.300 0.017 0.000 2.413 276 C HA -0.178 4.283 4.460 0.001 0.000 0.276 276 C C 2.683 177.789 174.990 0.194 0.000 1.248 276 C CA 0.739 59.770 59.018 0.021 0.000 1.742 276 C CB -0.708 26.912 27.740 -0.200 0.000 2.017 276 C HN 0.440 nan 8.230 nan 0.000 0.481 277 I N 0.078 120.790 120.570 0.237 0.000 2.439 277 I HA -0.203 3.968 4.170 0.001 0.000 0.251 277 I C 2.743 178.915 176.117 0.092 0.000 1.139 277 I CA 1.202 62.642 61.300 0.233 0.000 1.438 277 I CB -0.732 37.385 38.000 0.195 0.000 1.085 277 I HN 0.435 nan 8.210 nan 0.000 0.427 278 Q N 0.986 120.800 119.800 0.022 0.000 2.167 278 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 278 Q C 1.351 177.205 176.000 -0.243 0.000 0.970 278 Q CA 1.660 57.394 55.803 -0.115 0.000 0.855 278 Q CB -0.037 28.604 28.738 -0.161 0.000 0.911 278 Q HN 0.607 nan 8.270 nan 0.000 0.438 279 H N -1.319 117.740 119.070 -0.018 0.000 2.536 279 H HA 0.239 4.796 4.556 0.001 0.000 0.276 279 H C 0.504 175.818 175.328 -0.023 0.000 1.019 279 H CA 0.605 56.621 56.048 -0.053 0.000 1.159 279 H CB 0.416 30.102 29.762 -0.127 0.000 1.373 279 H HN 0.466 nan 8.280 nan 0.000 0.584 280 G N 0.429 109.279 108.800 0.084 0.000 2.248 280 G HA2 -0.254 3.707 3.960 0.001 0.000 0.252 280 G HA3 -0.254 3.707 3.960 0.001 0.000 0.252 280 G C -0.420 174.560 174.900 0.134 0.000 1.085 280 G CA -0.127 45.013 45.100 0.068 0.000 0.845 280 G HN 0.407 nan 8.290 nan 0.000 0.494 281 W N 1.407 122.691 121.300 -0.026 0.000 2.315 281 W HA 0.676 5.337 4.660 0.001 0.000 0.316 281 W C 0.411 176.928 176.519 -0.005 0.000 1.211 281 W CA -0.424 56.907 57.345 -0.022 0.000 1.201 281 W CB 1.046 30.503 29.460 -0.004 0.000 1.184 281 W HN 0.138 nan 8.180 nan 0.000 0.544 282 T N 9.144 123.472 114.554 -0.376 0.000 2.779 282 T HA 0.229 4.580 4.350 0.001 0.000 0.296 282 T C -2.276 171.499 174.700 -1.541 0.000 0.938 282 T CA -0.701 61.018 62.100 -0.634 0.000 1.119 282 T CB 0.580 69.248 68.868 -0.332 0.000 0.891 282 T HN 0.203 nan 8.240 nan 0.000 0.526 283 P HA 0.430 nan 4.420 nan 0.000 0.293 283 P C 0.272 177.205 177.300 -0.612 0.000 1.291 283 P CA -0.465 61.735 63.100 -1.499 0.000 0.867 283 P CB 1.564 32.925 31.700 -0.565 0.000 1.074 284 G N 1.705 110.364 108.800 -0.234 0.000 2.783 284 G HA2 0.184 4.145 3.960 0.001 0.000 0.182 284 G HA3 0.184 4.145 3.960 0.001 0.000 0.182 284 G C 0.532 175.239 174.900 -0.323 0.000 1.516 284 G CA -0.233 44.794 45.100 -0.120 0.000 1.079 284 G HN 0.728 nan 8.290 nan 0.000 0.573 285 N N -1.556 117.019 118.700 -0.207 0.000 1.863 285 N HA 0.068 4.809 4.740 0.001 0.000 0.226 285 N C 0.942 176.430 175.510 -0.035 0.000 1.421 285 N CA 0.448 53.257 53.050 -0.401 0.000 0.746 285 N CB -0.125 38.170 38.487 -0.320 0.000 1.059 285 N HN 0.671 nan 8.380 nan 0.000 0.518 286 G N 1.443 110.299 108.800 0.094 0.000 2.593 286 G HA2 0.077 4.038 3.960 0.001 0.000 0.279 286 G HA3 0.077 4.038 3.960 0.001 0.000 0.279 286 G C 0.641 175.633 174.900 0.155 0.000 1.329 286 G CA -0.291 44.884 45.100 0.125 0.000 1.036 286 G HN 0.237 nan 8.290 nan 0.000 0.555 287 R N -1.480 119.012 120.500 -0.012 0.000 2.312 287 R HA 0.186 4.526 4.340 0.001 0.000 0.205 287 R C 0.191 176.033 176.300 -0.763 0.000 0.904 287 R CA 0.369 56.273 56.100 -0.327 0.000 1.052 287 R CB 0.265 30.290 30.300 -0.460 0.000 1.014 287 R HN 0.388 nan 8.270 nan 0.000 0.503 288 F N 0.317 120.247 119.950 -0.034 0.000 2.859 288 F HA 0.193 4.721 4.527 0.001 0.000 0.324 288 F C -0.480 175.401 175.800 0.136 0.000 1.158 288 F CA -1.311 56.452 58.000 -0.394 0.000 1.147 288 F CB 0.526 39.139 39.000 -0.645 0.000 1.137 288 F HN -0.238 nan 8.300 nan 0.000 0.516 289 D N 2.515 123.121 120.400 0.343 0.000 2.455 289 D HA 0.023 4.664 4.640 0.001 0.000 0.265 289 D C 0.456 177.017 176.300 0.436 0.000 1.284 289 D CA 0.561 54.807 54.000 0.410 0.000 0.944 289 D CB 0.810 41.896 40.800 0.477 0.000 1.121 289 D HN -0.076 nan 8.370 nan 0.000 0.525 290 V N 3.442 123.589 119.914 0.388 0.000 2.599 290 V HA -0.047 4.074 4.120 0.001 0.000 0.300 290 V C 1.141 177.251 176.094 0.026 0.000 1.034 290 V CA -0.277 62.114 62.300 0.152 0.000 1.115 290 V CB 0.081 31.948 31.823 0.073 0.000 0.934 290 V HN 0.317 nan 8.190 nan 0.000 0.485 291 L N 7.418 128.552 121.223 -0.149 0.000 2.418 291 L HA 0.405 4.746 4.340 0.001 0.000 0.265 291 L C -1.615 175.051 176.870 -0.341 0.000 1.143 291 L CA -1.469 53.172 54.840 -0.332 0.000 0.809 291 L CB 1.285 43.139 42.059 -0.342 0.000 1.124 291 L HN 0.518 nan 8.230 nan 0.000 0.456 292 P HA 0.200 nan 4.420 nan 0.000 0.279 292 P C -1.101 176.045 177.300 -0.256 0.000 1.282 292 P CA -0.486 62.400 63.100 -0.357 0.000 0.788 292 P CB 0.964 32.371 31.700 -0.487 0.000 1.139 293 L N 0.578 121.731 121.223 -0.116 0.000 2.307 293 L HA 0.400 4.741 4.340 0.001 0.000 0.284 293 L C 0.053 176.901 176.870 -0.037 0.000 1.023 293 L CA -0.821 53.995 54.840 -0.041 0.000 0.810 293 L CB 1.071 43.174 42.059 0.074 0.000 1.231 293 L HN 0.234 nan 8.230 nan 0.000 0.423 294 L N 5.554 126.734 121.223 -0.072 0.000 2.283 294 L HA 0.450 4.791 4.340 0.001 0.000 0.281 294 L C -0.672 176.087 176.870 -0.185 0.000 1.033 294 L CA -0.213 54.519 54.840 -0.180 0.000 0.848 294 L CB 1.009 42.907 42.059 -0.269 0.000 1.226 294 L HN 0.428 nan 8.230 nan 0.000 0.429 295 L N 3.822 124.965 121.223 -0.134 0.000 2.317 295 L HA 0.567 4.908 4.340 0.001 0.000 0.281 295 L C -0.267 176.488 176.870 -0.191 0.000 1.024 295 L CA -0.398 54.352 54.840 -0.149 0.000 0.810 295 L CB 1.720 43.665 42.059 -0.191 0.000 1.240 295 L HN 0.512 nan 8.230 nan 0.000 0.427 296 Q N 2.584 122.290 119.800 -0.158 0.000 2.292 296 Q HA 0.702 5.043 4.340 0.001 0.000 0.270 296 Q C -1.489 174.444 176.000 -0.113 0.000 1.024 296 Q CA -0.597 55.110 55.803 -0.160 0.000 0.768 296 Q CB 2.270 30.899 28.738 -0.180 0.000 1.250 296 Q HN 0.802 nan 8.270 nan 0.000 0.447 297 A N 4.808 127.524 122.820 -0.174 0.000 2.279 297 A HA 0.702 5.022 4.320 0.001 0.000 0.303 297 A C -2.443 174.879 177.584 -0.436 0.000 1.108 297 A CA -1.674 50.125 52.037 -0.396 0.000 0.830 297 A CB 0.297 19.174 19.000 -0.205 0.000 1.106 297 A HN 0.616 nan 8.150 nan 0.000 0.493 298 P HA 0.012 nan 4.420 nan 0.000 0.258 298 P C -0.439 176.742 177.300 -0.199 0.000 1.172 298 P CA 0.992 63.852 63.100 -0.401 0.000 0.762 298 P CB 0.139 31.587 31.700 -0.420 0.000 0.764 299 D N -0.295 120.036 120.400 -0.115 0.000 3.059 299 D HA -0.176 4.465 4.640 0.001 0.000 0.213 299 D C 0.069 176.341 176.300 -0.045 0.000 1.144 299 D CA 1.333 55.300 54.000 -0.054 0.000 0.975 299 D CB -0.513 40.261 40.800 -0.043 0.000 1.125 299 D HN 0.453 nan 8.370 nan 0.000 0.412 300 E N 0.014 120.171 120.200 -0.072 0.000 2.231 300 E HA 0.595 4.946 4.350 0.001 0.000 0.277 300 E C 0.342 176.901 176.600 -0.068 0.000 0.999 300 E CA -0.433 55.931 56.400 -0.061 0.000 0.827 300 E CB 1.335 30.992 29.700 -0.072 0.000 1.101 300 E HN 0.228 nan 8.360 nan 0.000 0.393 301 A N 4.749 127.534 122.820 -0.058 0.000 2.561 301 A HA 0.152 4.473 4.320 0.001 0.000 0.234 301 A C -1.888 175.555 177.584 -0.236 0.000 1.055 301 A CA -0.665 51.311 52.037 -0.102 0.000 0.756 301 A CB -0.645 18.330 19.000 -0.042 0.000 0.986 301 A HN 0.316 nan 8.150 nan 0.000 0.505 302 P HA 0.200 nan 4.420 nan 0.000 0.269 302 P C -0.431 176.570 177.300 -0.498 0.000 1.215 302 P CA 0.193 62.902 63.100 -0.651 0.000 0.780 302 P CB 0.723 31.600 31.700 -1.372 0.000 0.898 303 E N 0.294 120.314 120.200 -0.301 0.000 2.320 303 E HA 0.558 4.909 4.350 0.001 0.000 0.264 303 E C -1.043 175.452 176.600 -0.175 0.000 0.923 303 E CA -1.026 55.258 56.400 -0.192 0.000 0.796 303 E CB 1.593 31.283 29.700 -0.016 0.000 1.262 303 E HN 0.213 nan 8.360 nan 0.000 0.428 304 L N 1.823 122.795 121.223 -0.418 0.000 2.322 304 L HA 0.497 4.838 4.340 0.001 0.000 0.281 304 L C -1.706 174.670 176.870 -0.823 0.000 1.014 304 L CA -0.168 54.439 54.840 -0.388 0.000 0.815 304 L CB 0.648 42.545 42.059 -0.269 0.000 1.247 304 L HN 0.427 nan 8.230 nan 0.000 0.421 305 F N 4.349 124.074 119.950 -0.375 0.000 2.612 305 F HA 0.391 4.919 4.527 0.001 0.000 0.332 305 F C -0.252 175.315 175.800 -0.389 0.000 1.167 305 F CA -0.955 56.663 58.000 -0.635 0.000 0.970 305 F CB 1.631 39.861 39.000 -1.283 0.000 1.234 305 F HN -0.002 nan 8.300 nan 0.000 0.453 306 V N 4.837 124.679 119.914 -0.120 0.000 2.521 306 V HA 0.073 4.194 4.120 0.001 0.000 0.286 306 V C 0.508 176.724 176.094 0.203 0.000 1.034 306 V CA -0.385 61.945 62.300 0.049 0.000 1.045 306 V CB 0.705 32.589 31.823 0.103 0.000 0.974 306 V HN 0.550 nan 8.190 nan 0.000 0.480 307 L N 8.209 129.573 121.223 0.236 0.000 2.455 307 L HA 0.253 4.594 4.340 0.001 0.000 0.272 307 L C -1.911 175.076 176.870 0.194 0.000 1.174 307 L CA -1.411 53.598 54.840 0.282 0.000 0.869 307 L CB 0.755 42.906 42.059 0.153 0.000 1.130 307 L HN 0.495 nan 8.230 nan 0.000 0.474 308 P HA 0.179 nan 4.420 nan 0.000 0.276 308 P C -2.180 175.172 177.300 0.087 0.000 1.243 308 P CA -1.687 61.491 63.100 0.129 0.000 0.768 308 P CB 0.452 32.221 31.700 0.114 0.000 0.856 309 P HA -0.228 nan 4.420 nan 0.000 0.219 309 P C 1.167 178.498 177.300 0.051 0.000 1.145 309 P CA 1.494 64.636 63.100 0.070 0.000 0.813 309 P CB -0.076 31.667 31.700 0.071 0.000 0.771 310 E N -0.521 119.705 120.200 0.044 0.000 2.400 310 E HA -0.018 4.333 4.350 0.001 0.000 0.195 310 E C 1.774 178.387 176.600 0.023 0.000 1.012 310 E CA 0.436 56.854 56.400 0.030 0.000 0.875 310 E CB -0.987 28.729 29.700 0.026 0.000 0.859 310 E HN 0.282 nan 8.360 nan 0.000 0.498 311 L N 1.172 122.409 121.223 0.023 0.000 2.291 311 L HA 0.042 4.383 4.340 0.001 0.000 0.214 311 L C 0.722 177.604 176.870 0.021 0.000 1.120 311 L CA 0.301 55.150 54.840 0.014 0.000 0.799 311 L CB 0.165 42.223 42.059 -0.002 0.000 0.925 311 L HN -0.106 nan 8.230 nan 0.000 0.446 312 V N 1.785 121.714 119.914 0.024 0.000 2.348 312 V HA 0.149 4.270 4.120 0.001 0.000 0.270 312 V C -0.051 176.063 176.094 0.033 0.000 1.037 312 V CA -0.526 61.787 62.300 0.022 0.000 0.872 312 V CB 1.392 33.217 31.823 0.003 0.000 1.002 312 V HN -0.003 nan 8.190 nan 0.000 0.464 313 L N 6.395 127.642 121.223 0.040 0.000 2.281 313 L HA 0.497 4.838 4.340 0.001 0.000 0.285 313 L C 0.216 177.106 176.870 0.035 0.000 1.074 313 L CA 0.493 55.347 54.840 0.024 0.000 0.817 313 L CB 0.486 42.549 42.059 0.006 0.000 1.168 313 L HN 0.647 nan 8.230 nan 0.000 0.434 314 E N 3.814 124.020 120.200 0.010 0.000 2.263 314 E HA 0.590 4.941 4.350 0.001 0.000 0.264 314 E C -1.351 175.205 176.600 -0.074 0.000 0.923 314 E CA -0.923 55.486 56.400 0.015 0.000 0.802 314 E CB 2.714 32.445 29.700 0.052 0.000 1.228 314 E HN 0.319 nan 8.360 nan 0.000 0.417 315 V N 3.198 123.060 119.914 -0.087 0.000 2.447 315 V HA 0.250 4.370 4.120 0.001 0.000 0.292 315 V C -2.320 173.757 176.094 -0.029 0.000 1.021 315 V CA -1.794 60.418 62.300 -0.147 0.000 0.850 315 V CB 1.765 33.337 31.823 -0.418 0.000 1.005 315 V HN 0.520 nan 8.190 nan 0.000 0.426 316 P HA 0.176 nan 4.420 nan 0.000 0.269 316 P C -0.790 176.547 177.300 0.062 0.000 1.209 316 P CA -0.066 63.042 63.100 0.013 0.000 0.776 316 P CB 1.120 32.828 31.700 0.014 0.000 0.876 317 L N 3.066 124.357 121.223 0.114 0.000 2.255 317 L HA 0.310 4.651 4.340 0.001 0.000 0.289 317 L C 1.062 178.060 176.870 0.214 0.000 1.046 317 L CA -0.171 54.774 54.840 0.175 0.000 0.816 317 L CB 0.383 42.643 42.059 0.335 0.000 1.197 317 L HN 0.488 nan 8.230 nan 0.000 0.427 318 E N 2.098 122.337 120.200 0.064 0.000 2.378 318 E HA 0.478 4.829 4.350 0.001 0.000 0.265 318 E C -1.068 175.414 176.600 -0.197 0.000 0.932 318 E CA -0.942 55.479 56.400 0.034 0.000 0.795 318 E CB 2.393 32.148 29.700 0.092 0.000 1.296 318 E HN 0.405 nan 8.360 nan 0.000 0.438 319 H N 0.922 119.775 119.070 -0.363 0.000 2.529 319 H HA 0.202 4.759 4.556 0.002 0.000 0.348 319 H C -1.769 173.223 175.328 -0.560 0.000 1.152 319 H CA -2.413 53.323 56.048 -0.521 0.000 1.202 319 H CB 1.983 31.436 29.762 -0.515 0.000 1.562 319 H HN 0.401 nan 8.280 nan 0.000 0.515 320 P HA -0.116 nan 4.420 nan 0.000 0.218 320 P C 0.958 177.996 177.300 -0.436 0.000 1.149 320 P CA 1.608 64.107 63.100 -1.002 0.000 0.817 320 P CB 0.410 31.569 31.700 -0.902 0.000 0.785 321 T N -4.288 110.151 114.554 -0.191 0.000 2.964 321 T HA 0.194 4.545 4.350 0.001 0.000 0.250 321 T C 0.943 175.649 174.700 0.010 0.000 0.982 321 T CA -0.216 61.884 62.100 -0.001 0.000 0.959 321 T CB -0.600 68.290 68.868 0.036 0.000 1.141 321 T HN -0.062 nan 8.240 nan 0.000 0.494 322 L N 3.779 125.060 121.223 0.097 0.000 2.401 322 L HA 0.315 4.656 4.340 0.001 0.000 0.283 322 L C 1.823 178.350 176.870 -0.572 0.000 1.151 322 L CA -0.423 54.077 54.840 -0.566 0.000 0.942 322 L CB 0.241 41.527 42.059 -1.288 0.000 1.283 322 L HN 0.444 nan 8.230 nan 0.000 0.442 323 E N 3.976 123.971 120.200 -0.340 0.000 2.068 323 E HA -0.289 4.062 4.350 0.001 0.000 0.207 323 E C 1.768 178.305 176.600 -0.103 0.000 1.032 323 E CA 2.178 58.492 56.400 -0.144 0.000 0.839 323 E CB -0.379 29.311 29.700 -0.017 0.000 0.758 323 E HN 0.741 nan 8.360 nan 0.000 0.457 324 W N 0.309 121.660 121.300 0.085 0.000 2.342 324 W HA -0.169 4.492 4.660 0.002 0.000 0.297 324 W C 1.896 178.489 176.519 0.124 0.000 1.213 324 W CA 0.483 57.871 57.345 0.072 0.000 1.251 324 W CB -1.297 28.180 29.460 0.027 0.000 1.136 324 W HN 0.056 nan 8.180 nan 0.000 0.526 325 F N 3.321 123.054 119.950 -0.363 0.000 2.039 325 F HA -0.314 4.214 4.527 0.001 0.000 0.296 325 F C 2.726 178.597 175.800 0.117 0.000 1.119 325 F CA 3.018 60.965 58.000 -0.088 0.000 1.211 325 F CB -1.177 37.615 39.000 -0.346 0.000 0.956 325 F HN -0.013 nan 8.300 nan 0.000 0.496 326 A N 0.448 123.575 122.820 0.512 0.000 1.957 326 A HA -0.334 3.987 4.320 0.001 0.000 0.224 326 A C 2.286 179.999 177.584 0.214 0.000 1.287 326 A CA 2.914 55.142 52.037 0.318 0.000 0.682 326 A CB -1.899 17.211 19.000 0.183 0.000 0.833 326 A HN 0.870 nan 8.150 nan 0.000 0.482 327 A N -1.274 121.666 122.820 0.199 0.000 2.264 327 A HA 0.289 4.609 4.320 0.001 0.000 0.207 327 A C 1.749 179.404 177.584 0.119 0.000 1.196 327 A CA 0.803 52.929 52.037 0.149 0.000 0.778 327 A CB -0.497 18.599 19.000 0.160 0.000 0.779 327 A HN 0.537 nan 8.150 nan 0.000 0.483 328 L N -1.540 119.749 121.223 0.110 0.000 2.478 328 L HA 0.033 4.374 4.340 0.001 0.000 0.223 328 L C 1.958 178.875 176.870 0.079 0.000 1.140 328 L CA 0.919 55.784 54.840 0.042 0.000 0.842 328 L CB -0.351 41.634 42.059 -0.124 0.000 0.953 328 L HN 0.616 nan 8.230 nan 0.000 0.452 329 G N 0.162 109.027 108.800 0.109 0.000 2.196 329 G HA2 -0.304 3.657 3.960 0.001 0.000 0.268 329 G HA3 -0.304 3.657 3.960 0.001 0.000 0.268 329 G C 0.237 175.217 174.900 0.134 0.000 0.975 329 G CA 0.100 45.278 45.100 0.130 0.000 0.648 329 G HN 0.175 nan 8.290 nan 0.000 0.538 330 L N 1.066 122.365 121.223 0.126 0.000 2.490 330 L HA 0.493 4.834 4.340 0.001 0.000 0.274 330 L C 1.127 177.944 176.870 -0.088 0.000 1.201 330 L CA 0.715 55.600 54.840 0.074 0.000 0.869 330 L CB 0.353 42.517 42.059 0.176 0.000 1.123 330 L HN 0.670 nan 8.230 nan 0.000 0.484 331 R N 3.164 123.394 120.500 -0.450 0.000 2.629 331 R HA 0.416 4.757 4.340 0.001 0.000 0.266 331 R C -1.822 174.306 176.300 -0.286 0.000 1.051 331 R CA -0.888 55.027 56.100 -0.309 0.000 0.895 331 R CB 1.196 31.297 30.300 -0.332 0.000 1.246 331 R HN 0.590 nan 8.270 nan 0.000 0.459 332 W N 3.274 124.478 121.300 -0.160 0.000 2.902 332 W HA 0.414 5.075 4.660 0.002 0.000 0.346 332 W C -0.771 175.803 176.519 0.093 0.000 1.139 332 W CA -1.065 56.262 57.345 -0.030 0.000 1.139 332 W CB 1.919 31.277 29.460 -0.170 0.000 1.439 332 W HN 0.691 nan 8.180 nan 0.000 0.558 333 Y N 0.574 120.768 120.300 -0.176 0.000 2.295 333 Y HA 0.546 5.097 4.550 0.002 0.000 0.331 333 Y C 0.764 176.794 175.900 0.216 0.000 1.311 333 Y CA -0.076 57.987 58.100 -0.061 0.000 1.430 333 Y CB 0.103 38.402 38.460 -0.268 0.000 1.339 333 Y HN 0.340 nan 8.280 nan 0.000 0.552 334 A N 1.042 124.072 122.820 0.351 0.000 2.030 334 A HA 0.167 4.488 4.320 0.001 0.000 0.215 334 A C 0.196 178.127 177.584 0.579 0.000 1.164 334 A CA 0.276 52.522 52.037 0.348 0.000 0.697 334 A CB -0.156 18.906 19.000 0.103 0.000 0.827 334 A HN 0.632 nan 8.150 nan 0.000 0.457 335 L N 1.591 123.169 121.223 0.591 0.000 2.298 335 L HA 0.507 4.848 4.340 0.001 0.000 0.284 335 L C -2.767 174.387 176.870 0.473 0.000 1.013 335 L CA -2.335 52.778 54.840 0.455 0.000 0.824 335 L CB 1.837 44.057 42.059 0.268 0.000 1.221 335 L HN -0.094 nan 8.230 nan 0.000 0.418 336 P HA 0.361 nan 4.420 nan 0.000 0.284 336 P C -1.433 175.832 177.300 -0.058 0.000 1.432 336 P CA -0.269 62.809 63.100 -0.037 0.000 0.929 336 P CB 1.178 32.507 31.700 -0.617 0.000 1.158 337 A N 4.448 127.231 122.820 -0.062 0.000 2.363 337 A HA 0.448 4.769 4.320 0.001 0.000 0.296 337 A C -0.280 177.109 177.584 -0.325 0.000 1.237 337 A CA -0.683 51.239 52.037 -0.192 0.000 0.773 337 A CB 0.985 19.898 19.000 -0.146 0.000 1.153 337 A HN 0.290 nan 8.150 nan 0.000 0.473 338 V N 2.975 122.510 119.914 -0.631 0.000 2.555 338 V HA 0.331 4.452 4.120 0.001 0.000 0.286 338 V C 1.213 176.912 176.094 -0.659 0.000 1.044 338 V CA 1.082 62.961 62.300 -0.701 0.000 1.026 338 V CB 1.261 32.492 31.823 -0.987 0.000 0.981 338 V HN 1.149 nan 8.190 nan 0.000 0.480 339 S N 1.792 117.307 115.700 -0.309 0.000 2.787 339 S HA 0.050 4.520 4.470 0.001 0.000 0.255 339 S C 0.767 175.347 174.600 -0.034 0.000 1.051 339 S CA 0.117 58.222 58.200 -0.159 0.000 1.124 339 S CB -0.319 62.813 63.200 -0.113 0.000 1.104 339 S HN 0.896 nan 8.310 nan 0.000 0.623 340 N N 0.326 119.014 118.700 -0.021 0.000 2.187 340 N HA 0.316 5.057 4.740 0.001 0.000 0.212 340 N C 0.013 175.578 175.510 0.091 0.000 1.152 340 N CA -0.494 52.585 53.050 0.048 0.000 0.872 340 N CB 0.210 38.726 38.487 0.049 0.000 1.025 340 N HN 0.274 nan 8.380 nan 0.000 0.514 341 M N 1.600 121.272 119.600 0.120 0.000 2.478 341 M HA 0.344 4.825 4.480 0.001 0.000 0.327 341 M C -0.619 175.834 176.300 0.255 0.000 1.187 341 M CA -0.916 54.507 55.300 0.204 0.000 1.022 341 M CB 2.715 35.473 32.600 0.263 0.000 1.629 341 M HN 0.139 nan 8.290 nan 0.000 0.461 342 L N 3.254 124.598 121.223 0.202 0.000 2.312 342 L HA 0.536 4.877 4.340 0.001 0.000 0.281 342 L C -1.379 175.587 176.870 0.159 0.000 1.070 342 L CA -0.833 54.108 54.840 0.169 0.000 0.805 342 L CB 0.996 43.106 42.059 0.085 0.000 1.174 342 L HN 0.621 nan 8.230 nan 0.000 0.434 343 L N 5.140 126.446 121.223 0.139 0.000 2.296 343 L HA 0.489 4.830 4.340 0.001 0.000 0.286 343 L C -0.685 176.173 176.870 -0.021 0.000 1.023 343 L CA 0.188 54.992 54.840 -0.061 0.000 0.812 343 L CB 1.268 43.297 42.059 -0.051 0.000 1.223 343 L HN 0.674 nan 8.230 nan 0.000 0.421 344 E N 6.682 126.773 120.200 -0.181 0.000 2.185 344 E HA 0.406 4.757 4.350 0.001 0.000 0.261 344 E C -1.667 174.839 176.600 -0.156 0.000 0.879 344 E CA -0.390 55.944 56.400 -0.111 0.000 0.756 344 E CB 1.129 30.761 29.700 -0.113 0.000 1.152 344 E HN 0.725 nan 8.360 nan 0.000 0.416 345 I N 1.686 122.179 120.570 -0.129 0.000 2.608 345 I HA 0.342 4.513 4.170 0.001 0.000 0.295 345 I C 1.019 176.947 176.117 -0.315 0.000 1.049 345 I CA -0.879 60.229 61.300 -0.320 0.000 1.063 345 I CB 2.107 39.845 38.000 -0.437 0.000 1.248 345 I HN 0.758 nan 8.210 nan 0.000 0.424 346 G N 3.878 112.478 108.800 -0.334 0.000 2.379 346 G HA2 -0.165 3.796 3.960 0.001 0.000 0.297 346 G HA3 -0.165 3.796 3.960 0.001 0.000 0.297 346 G C 1.050 176.012 174.900 0.104 0.000 1.004 346 G CA 0.908 46.008 45.100 0.001 0.000 0.921 346 G HN 1.630 nan 8.290 nan 0.000 0.511 347 G N -2.327 106.488 108.800 0.025 0.000 2.189 347 G HA2 -0.250 3.711 3.960 0.001 0.000 0.267 347 G HA3 -0.250 3.711 3.960 0.001 0.000 0.267 347 G C 0.397 175.258 174.900 -0.065 0.000 0.975 347 G CA 0.867 45.975 45.100 0.013 0.000 0.644 347 G HN 1.324 nan 8.290 nan 0.000 0.537 348 L N -0.325 120.805 121.223 -0.155 0.000 2.334 348 L HA 0.766 5.107 4.340 0.001 0.000 0.270 348 L C 0.172 176.811 176.870 -0.385 0.000 1.018 348 L CA -0.951 53.685 54.840 -0.340 0.000 0.811 348 L CB 1.619 43.363 42.059 -0.525 0.000 1.271 348 L HN 0.131 nan 8.230 nan 0.000 0.443 349 E N 1.485 121.350 120.200 -0.559 0.000 2.246 349 E HA 0.405 4.756 4.350 0.001 0.000 0.266 349 E C -1.660 174.596 176.600 -0.574 0.000 0.880 349 E CA -0.417 55.742 56.400 -0.402 0.000 0.762 349 E CB 2.078 31.651 29.700 -0.212 0.000 1.180 349 E HN 0.255 nan 8.360 nan 0.000 0.416 350 F N 1.900 121.819 119.950 -0.051 0.000 2.311 350 F HA 0.109 4.637 4.527 0.001 0.000 0.371 350 F C 1.540 177.372 175.800 0.053 0.000 1.083 350 F CA -0.583 57.416 58.000 -0.002 0.000 1.113 350 F CB 1.259 40.245 39.000 -0.023 0.000 1.349 350 F HN 0.453 nan 8.300 nan 0.000 0.470 351 S N 1.489 117.283 115.700 0.156 0.000 2.500 351 S HA 0.107 4.578 4.470 0.001 0.000 0.239 351 S C 0.794 175.509 174.600 0.192 0.000 0.989 351 S CA 0.513 58.802 58.200 0.148 0.000 0.951 351 S CB -0.060 63.209 63.200 0.116 0.000 0.759 351 S HN 0.542 nan 8.310 nan 0.000 0.523 352 A N 0.198 123.169 122.820 0.253 0.000 2.569 352 A HA 0.813 5.134 4.320 0.001 0.000 0.282 352 A C -0.176 177.636 177.584 0.380 0.000 1.165 352 A CA -0.128 52.059 52.037 0.249 0.000 0.747 352 A CB 0.835 19.936 19.000 0.168 0.000 1.215 352 A HN 1.078 nan 8.150 nan 0.000 0.431 353 A N 3.772 126.792 122.820 0.333 0.000 3.464 353 A HA 0.616 4.936 4.320 0.001 0.000 0.243 353 A C -2.994 174.783 177.584 0.321 0.000 1.100 353 A CA -0.825 51.401 52.037 0.314 0.000 0.957 353 A CB 0.309 19.471 19.000 0.269 0.000 1.340 353 A HN 0.493 nan 8.150 nan 0.000 0.645 354 P HA 0.456 nan 4.420 nan 0.000 0.269 354 P C -0.662 176.700 177.300 0.104 0.000 1.209 354 P CA 0.421 63.521 63.100 0.000 0.000 0.776 354 P CB 0.370 32.005 31.700 -0.108 0.000 0.876 355 F N -0.970 118.944 119.950 -0.060 0.000 2.629 355 F HA 0.805 5.333 4.527 0.001 0.000 0.316 355 F C -0.617 175.134 175.800 -0.082 0.000 1.081 355 F CA -1.099 56.877 58.000 -0.039 0.000 0.954 355 F CB 1.588 40.465 39.000 -0.204 0.000 1.337 355 F HN 0.474 nan 8.300 nan 0.000 0.474 356 S N -0.455 115.372 115.700 0.212 0.000 2.567 356 S HA 0.883 5.354 4.470 0.001 0.000 0.270 356 S C -0.900 173.689 174.600 -0.018 0.000 1.152 356 S CA -0.157 58.088 58.200 0.075 0.000 0.835 356 S CB 1.345 64.652 63.200 0.179 0.000 1.115 356 S HN 1.662 nan 8.310 nan 0.000 0.459 357 G N -0.025 108.729 108.800 -0.076 0.000 3.481 357 G HA2 0.678 4.639 3.960 0.001 0.000 0.180 357 G HA3 0.678 4.639 3.960 0.001 0.000 0.180 357 G C -1.504 173.489 174.900 0.156 0.000 1.345 357 G CA -0.015 45.023 45.100 -0.103 0.000 1.104 357 G HN 1.360 nan 8.290 nan 0.000 0.749 358 W N -0.993 120.354 121.300 0.078 0.000 3.107 358 W HA 0.816 5.477 4.660 0.001 0.000 0.331 358 W C -1.602 174.968 176.519 0.085 0.000 1.204 358 W CA -2.209 55.214 57.345 0.130 0.000 1.184 358 W CB 0.460 30.028 29.460 0.180 0.000 1.421 358 W HN 0.391 nan 8.180 nan 0.000 0.544 359 Y N 3.028 123.541 120.300 0.355 0.000 2.480 359 Y HA 0.169 4.720 4.550 0.001 0.000 0.338 359 Y C 0.974 176.984 175.900 0.182 0.000 1.220 359 Y CA -0.014 58.196 58.100 0.182 0.000 1.430 359 Y CB 0.939 39.461 38.460 0.103 0.000 1.311 359 Y HN 0.490 nan 8.280 nan 0.000 0.575 360 M N 2.504 122.261 119.600 0.260 0.000 2.209 360 M HA 0.174 4.655 4.480 0.001 0.000 0.355 360 M C 1.132 177.468 176.300 0.060 0.000 1.171 360 M CA -0.257 55.141 55.300 0.162 0.000 1.069 360 M CB 1.120 33.782 32.600 0.104 0.000 1.622 360 M HN 0.845 nan 8.290 nan 0.000 0.459 361 S N 1.201 116.890 115.700 -0.019 0.000 2.423 361 S HA -0.189 4.282 4.470 0.001 0.000 0.238 361 S C 1.270 175.753 174.600 -0.195 0.000 1.028 361 S CA 2.137 60.240 58.200 -0.163 0.000 1.000 361 S CB -1.301 61.837 63.200 -0.103 0.000 0.797 361 S HN 0.916 nan 8.310 nan 0.000 0.487 362 T N -0.440 114.027 114.554 -0.146 0.000 3.088 362 T HA 0.194 4.544 4.350 0.001 0.000 0.259 362 T C 1.443 176.036 174.700 -0.179 0.000 1.122 362 T CA 0.536 62.508 62.100 -0.214 0.000 1.095 362 T CB -0.267 68.426 68.868 -0.292 0.000 0.930 362 T HN 0.562 nan 8.240 nan 0.000 0.508 363 E N 1.012 121.151 120.200 -0.103 0.000 2.106 363 E HA 0.009 4.360 4.350 0.001 0.000 0.192 363 E C 1.795 178.240 176.600 -0.258 0.000 0.984 363 E CA 1.029 57.394 56.400 -0.059 0.000 0.806 363 E CB -0.216 29.590 29.700 0.176 0.000 0.750 363 E HN 0.543 nan 8.360 nan 0.000 0.458 364 I N 0.326 120.621 120.570 -0.457 0.000 2.385 364 I HA -0.034 4.137 4.170 0.001 0.000 0.244 364 I C 2.553 178.360 176.117 -0.515 0.000 1.089 364 I CA 0.878 61.692 61.300 -0.810 0.000 1.410 364 I CB -0.347 37.001 38.000 -1.087 0.000 1.117 364 I HN 0.081 nan 8.210 nan 0.000 0.429 365 G N -0.136 108.451 108.800 -0.355 0.000 2.432 365 G HA2 -0.154 3.807 3.960 0.001 0.000 0.219 365 G HA3 -0.154 3.807 3.960 0.001 0.000 0.219 365 G C 1.543 176.346 174.900 -0.162 0.000 1.135 365 G CA 1.611 46.585 45.100 -0.210 0.000 0.767 365 G HN 0.305 nan 8.290 nan 0.000 0.550 366 T N -0.296 114.144 114.554 -0.190 0.000 3.286 366 T HA 0.114 4.465 4.350 0.001 0.000 0.237 366 T C 2.432 177.045 174.700 -0.145 0.000 0.969 366 T CA 0.013 62.022 62.100 -0.152 0.000 1.298 366 T CB 0.088 68.848 68.868 -0.180 0.000 1.053 366 T HN 0.001 nan 8.240 nan 0.000 0.402 367 R N 2.543 122.946 120.500 -0.161 0.000 2.113 367 R HA -0.030 4.311 4.340 0.001 0.000 0.231 367 R C 2.004 178.223 176.300 -0.134 0.000 1.129 367 R CA 1.521 57.536 56.100 -0.141 0.000 0.915 367 R CB -1.326 28.902 30.300 -0.121 0.000 0.837 367 R HN 0.384 nan 8.270 nan 0.000 0.430 368 N N 0.910 119.498 118.700 -0.187 0.000 2.188 368 N HA -0.074 4.667 4.740 0.001 0.000 0.184 368 N C 1.997 177.507 175.510 -0.000 0.000 1.018 368 N CA 1.027 54.003 53.050 -0.124 0.000 0.858 368 N CB -0.213 37.986 38.487 -0.481 0.000 0.989 368 N HN 0.218 nan 8.380 nan 0.000 0.426 369 L N -0.849 120.308 121.223 -0.110 0.000 2.509 369 L HA 0.152 4.493 4.340 0.001 0.000 0.222 369 L C 1.753 178.653 176.870 0.050 0.000 1.123 369 L CA 0.177 55.029 54.840 0.021 0.000 0.856 369 L CB 0.142 42.184 42.059 -0.029 0.000 0.985 369 L HN 0.107 nan 8.230 nan 0.000 0.456 370 C N -1.619 117.671 119.300 -0.016 0.000 2.464 370 C HA 0.152 4.613 4.460 0.001 0.000 0.348 370 C C 0.808 175.784 174.990 -0.023 0.000 1.367 370 C CA -0.665 58.346 59.018 -0.012 0.000 2.012 370 C CB -0.082 27.637 27.740 -0.034 0.000 2.434 370 C HN 0.357 nan 8.230 nan 0.000 0.536 371 D N 1.634 121.988 120.400 -0.077 0.000 2.777 371 D HA -0.064 4.577 4.640 0.001 0.000 0.218 371 D C -1.782 174.482 176.300 -0.060 0.000 1.153 371 D CA 0.207 54.129 54.000 -0.130 0.000 0.846 371 D CB 0.202 40.781 40.800 -0.369 0.000 1.209 371 D HN 0.222 nan 8.370 nan 0.000 0.517 372 P HA -0.023 nan 4.420 nan 0.000 0.234 372 P C 0.578 177.950 177.300 0.120 0.000 1.175 372 P CA 0.679 63.835 63.100 0.093 0.000 0.801 372 P CB 0.132 31.910 31.700 0.130 0.000 0.891 373 H N -2.004 117.082 119.070 0.026 0.000 2.555 373 H HA 0.343 4.900 4.556 0.001 0.000 0.283 373 H C 0.691 176.029 175.328 0.018 0.000 1.037 373 H CA 0.062 56.121 56.048 0.019 0.000 1.169 373 H CB 0.049 29.822 29.762 0.017 0.000 1.375 373 H HN -0.024 nan 8.280 nan 0.000 0.582 374 R N -0.379 120.071 120.500 -0.083 0.000 2.841 374 R HA 0.183 4.524 4.340 0.001 0.000 0.098 374 R C 1.095 177.373 176.300 -0.037 0.000 0.781 374 R CA -0.607 55.449 56.100 -0.072 0.000 0.587 374 R CB -0.761 29.519 30.300 -0.033 0.000 0.551 374 R HN 0.114 nan 8.270 nan 0.000 0.341 375 Y N 1.808 122.134 120.300 0.042 0.000 2.337 375 Y HA 0.042 4.593 4.550 0.001 0.000 0.293 375 Y C 0.678 176.608 175.900 0.050 0.000 1.123 375 Y CA 1.188 59.330 58.100 0.070 0.000 1.201 375 Y CB 0.224 38.767 38.460 0.139 0.000 1.011 375 Y HN 0.495 nan 8.280 nan 0.000 0.545 376 N N 1.290 120.096 118.700 0.177 0.000 2.642 376 N HA -0.216 4.525 4.740 0.001 0.000 0.269 376 N C 0.107 175.692 175.510 0.124 0.000 1.073 376 N CA 0.689 53.808 53.050 0.114 0.000 0.748 376 N CB -1.040 37.497 38.487 0.082 0.000 0.894 376 N HN 0.665 nan 8.380 nan 0.000 0.548 377 I N -2.611 118.035 120.570 0.128 0.000 4.018 377 I HA 0.061 4.232 4.170 0.001 0.000 0.337 377 I C 1.804 177.984 176.117 0.105 0.000 1.327 377 I CA -0.653 60.711 61.300 0.107 0.000 1.100 377 I CB -0.006 38.054 38.000 0.100 0.000 1.025 377 I HN 0.107 nan 8.210 nan 0.000 0.396 378 L N 1.794 123.100 121.223 0.138 0.000 2.013 378 L HA -0.179 4.162 4.340 0.001 0.000 0.212 378 L C 2.532 179.571 176.870 0.282 0.000 1.073 378 L CA 1.957 56.913 54.840 0.194 0.000 0.753 378 L CB -1.033 41.141 42.059 0.192 0.000 0.890 378 L HN 0.404 nan 8.230 nan 0.000 0.432 379 E N -0.907 119.458 120.200 0.275 0.000 2.106 379 E HA -0.211 4.140 4.350 0.001 0.000 0.192 379 E C 1.644 178.240 176.600 -0.006 0.000 0.984 379 E CA 1.205 57.704 56.400 0.165 0.000 0.806 379 E CB 0.146 29.893 29.700 0.079 0.000 0.750 379 E HN 0.532 nan 8.360 nan 0.000 0.458 380 D N -0.188 120.218 120.400 0.010 0.000 2.144 380 D HA -0.117 4.524 4.640 0.001 0.000 0.200 380 D C 2.074 178.322 176.300 -0.086 0.000 0.978 380 D CA 0.657 54.623 54.000 -0.055 0.000 0.833 380 D CB -0.132 40.647 40.800 -0.036 0.000 0.961 380 D HN 0.061 nan 8.370 nan 0.000 0.470 381 V N 1.661 121.571 119.914 -0.007 0.000 2.295 381 V HA -0.242 3.879 4.120 0.001 0.000 0.246 381 V C 2.600 178.707 176.094 0.021 0.000 1.049 381 V CA 1.895 64.217 62.300 0.037 0.000 1.024 381 V CB -1.000 30.913 31.823 0.150 0.000 0.648 381 V HN 0.173 nan 8.190 nan 0.000 0.447 382 A N -0.198 122.668 122.820 0.077 0.000 1.933 382 A HA -0.146 4.175 4.320 0.001 0.000 0.218 382 A C 2.319 179.833 177.584 -0.117 0.000 1.175 382 A CA 2.033 54.110 52.037 0.066 0.000 0.628 382 A CB -0.673 18.431 19.000 0.173 0.000 0.814 382 A HN 0.369 nan 8.150 nan 0.000 0.444 383 V N -1.472 118.325 119.914 -0.196 0.000 2.970 383 V HA -0.215 3.906 4.120 0.001 0.000 0.260 383 V C 2.420 178.335 176.094 -0.299 0.000 1.100 383 V CA 1.443 63.598 62.300 -0.242 0.000 1.122 383 V CB -0.893 30.794 31.823 -0.226 0.000 0.721 383 V HN 0.719 nan 8.190 nan 0.000 0.483 384 C N -0.303 118.771 119.300 -0.377 0.000 2.440 384 C HA -0.070 4.390 4.460 0.001 0.000 0.278 384 C C 2.577 177.133 174.990 -0.722 0.000 1.295 384 C CA 1.090 59.647 59.018 -0.767 0.000 1.738 384 C CB -0.639 26.415 27.740 -1.144 0.000 1.987 384 C HN 0.539 nan 8.230 nan 0.000 0.492 385 M N -0.909 118.497 119.600 -0.323 0.000 2.502 385 M HA 0.082 4.563 4.480 0.001 0.000 0.243 385 M C 0.521 176.783 176.300 -0.062 0.000 1.130 385 M CA 0.764 56.028 55.300 -0.061 0.000 1.055 385 M CB -0.187 32.489 32.600 0.126 0.000 1.457 385 M HN 0.258 nan 8.290 nan 0.000 0.488 386 D N 1.009 121.331 120.400 -0.131 0.000 2.907 386 D HA -0.137 4.504 4.640 0.001 0.000 0.226 386 D C -0.667 175.596 176.300 -0.061 0.000 1.141 386 D CA 0.248 54.185 54.000 -0.105 0.000 0.779 386 D CB -0.841 39.908 40.800 -0.084 0.000 1.095 386 D HN 0.255 nan 8.370 nan 0.000 0.430 387 L N -0.696 120.500 121.223 -0.045 0.000 2.482 387 L HA 0.423 4.764 4.340 0.001 0.000 0.242 387 L C 1.015 177.825 176.870 -0.099 0.000 1.210 387 L CA -0.508 54.324 54.840 -0.014 0.000 0.819 387 L CB 0.201 42.317 42.059 0.095 0.000 1.203 387 L HN -0.013 nan 8.230 nan 0.000 0.495 388 D N -0.802 119.565 120.400 -0.056 0.000 2.396 388 D HA 0.134 4.775 4.640 0.001 0.000 0.225 388 D C 0.476 176.604 176.300 -0.287 0.000 1.121 388 D CA -0.170 53.767 54.000 -0.105 0.000 0.853 388 D CB 1.463 42.262 40.800 -0.001 0.000 1.043 388 D HN 0.490 nan 8.370 nan 0.000 0.500 389 T N 3.549 117.797 114.554 -0.511 0.000 2.985 389 T HA -0.033 4.318 4.350 0.001 0.000 0.266 389 T C 1.729 176.219 174.700 -0.349 0.000 1.076 389 T CA 0.642 62.190 62.100 -0.920 0.000 1.135 389 T CB 0.164 68.662 68.868 -0.618 0.000 0.890 389 T HN 0.408 nan 8.240 nan 0.000 0.480 390 R N 0.956 121.372 120.500 -0.142 0.000 2.285 390 R HA 0.067 4.408 4.340 0.001 0.000 0.213 390 R C 0.957 177.308 176.300 0.085 0.000 1.068 390 R CA 0.703 56.792 56.100 -0.019 0.000 1.004 390 R CB 0.003 30.286 30.300 -0.029 0.000 0.873 390 R HN 0.223 nan 8.270 nan 0.000 0.467 391 T N -1.757 112.905 114.554 0.179 0.000 2.982 391 T HA 0.094 4.445 4.350 0.001 0.000 0.321 391 T C 0.919 175.789 174.700 0.285 0.000 1.229 391 T CA -0.488 61.728 62.100 0.193 0.000 1.044 391 T CB 1.927 70.864 68.868 0.114 0.000 1.184 391 T HN 0.119 nan 8.240 nan 0.000 0.477 392 T N 0.280 114.935 114.554 0.168 0.000 2.985 392 T HA -0.002 4.349 4.350 0.001 0.000 0.266 392 T C 1.889 176.609 174.700 0.033 0.000 1.076 392 T CA 1.440 63.584 62.100 0.073 0.000 1.135 392 T CB -0.557 68.314 68.868 0.006 0.000 0.890 392 T HN 0.742 nan 8.240 nan 0.000 0.480 393 S N 1.508 117.244 115.700 0.060 0.000 2.660 393 S HA 0.068 4.539 4.470 0.001 0.000 0.223 393 S C 1.991 176.626 174.600 0.059 0.000 0.963 393 S CA 0.452 58.675 58.200 0.040 0.000 0.932 393 S CB -0.571 62.651 63.200 0.037 0.000 0.775 393 S HN 0.715 nan 8.310 nan 0.000 0.531 394 S N 1.379 117.143 115.700 0.107 0.000 2.503 394 S HA 0.289 4.760 4.470 0.001 0.000 0.217 394 S C 0.975 175.643 174.600 0.114 0.000 0.999 394 S CA 0.141 58.416 58.200 0.125 0.000 0.914 394 S CB -0.718 62.596 63.200 0.191 0.000 0.782 394 S HN 0.583 nan 8.310 nan 0.000 0.520 395 L N 0.564 121.823 121.223 0.059 0.000 4.447 395 L HA -0.140 4.201 4.340 0.001 0.000 0.400 395 L C 1.513 178.362 176.870 -0.034 0.000 1.110 395 L CA 0.689 55.508 54.840 -0.036 0.000 1.010 395 L CB -2.522 39.534 42.059 -0.005 0.000 2.154 395 L HN 0.741 nan 8.230 nan 0.000 0.685 396 W N 0.390 121.702 121.300 0.019 0.000 2.358 396 W HA -0.189 4.471 4.660 0.001 0.000 0.303 396 W C 1.713 178.246 176.519 0.024 0.000 1.208 396 W CA 1.240 58.598 57.345 0.021 0.000 1.274 396 W CB -0.819 28.648 29.460 0.012 0.000 1.138 396 W HN 0.153 nan 8.180 nan 0.000 0.515 397 K N 1.211 120.987 120.400 -1.039 0.000 2.097 397 K HA -0.263 4.058 4.320 0.001 0.000 0.214 397 K C 1.406 177.858 176.600 -0.246 0.000 1.052 397 K CA 3.169 59.023 56.287 -0.722 0.000 0.932 397 K CB -0.352 31.732 32.500 -0.692 0.000 0.716 397 K HN 0.210 nan 8.250 nan 0.000 0.455 398 D N -1.019 119.280 120.400 -0.167 0.000 2.277 398 D HA -0.014 4.627 4.640 0.001 0.000 0.209 398 D C 1.400 177.702 176.300 0.004 0.000 0.970 398 D CA 0.592 54.550 54.000 -0.069 0.000 0.874 398 D CB 0.116 40.881 40.800 -0.059 0.000 0.982 398 D HN 0.080 nan 8.370 nan 0.000 0.504 399 K N 0.720 121.143 120.400 0.038 0.000 2.097 399 K HA 0.012 4.333 4.320 0.001 0.000 0.206 399 K C 2.030 178.695 176.600 0.108 0.000 1.049 399 K CA 1.186 57.523 56.287 0.083 0.000 0.933 399 K CB -0.055 32.512 32.500 0.112 0.000 0.717 399 K HN 0.120 nan 8.250 nan 0.000 0.442 400 A N 1.439 124.337 122.820 0.130 0.000 1.878 400 A HA 0.073 4.394 4.320 0.001 0.000 0.213 400 A C 2.397 180.066 177.584 0.142 0.000 1.192 400 A CA 1.256 53.397 52.037 0.172 0.000 0.619 400 A CB -0.624 18.511 19.000 0.225 0.000 0.837 400 A HN 0.254 nan 8.150 nan 0.000 0.446 401 A N -0.169 122.701 122.820 0.084 0.000 1.923 401 A HA -0.235 4.086 4.320 0.001 0.000 0.222 401 A C 2.243 179.861 177.584 0.057 0.000 1.258 401 A CA 2.439 54.503 52.037 0.045 0.000 0.670 401 A CB -1.352 17.642 19.000 -0.011 0.000 0.834 401 A HN 0.534 nan 8.150 nan 0.000 0.470 402 V N 0.385 120.337 119.914 0.064 0.000 2.287 402 V HA -0.252 3.869 4.120 0.001 0.000 0.248 402 V C 2.498 178.652 176.094 0.101 0.000 1.053 402 V CA 2.304 64.650 62.300 0.076 0.000 1.027 402 V CB -0.750 31.119 31.823 0.078 0.000 0.646 402 V HN 0.628 nan 8.190 nan 0.000 0.447 403 E N -0.513 119.770 120.200 0.138 0.000 2.265 403 E HA -0.155 4.196 4.350 0.001 0.000 0.196 403 E C 2.011 178.714 176.600 0.171 0.000 0.996 403 E CA 1.120 57.630 56.400 0.184 0.000 0.832 403 E CB -0.197 29.612 29.700 0.180 0.000 0.756 403 E HN 0.584 nan 8.360 nan 0.000 0.491 404 I N 1.227 121.899 120.570 0.169 0.000 2.339 404 I HA -0.201 3.969 4.170 0.001 0.000 0.245 404 I C 1.615 177.742 176.117 0.017 0.000 1.096 404 I CA 0.737 62.138 61.300 0.168 0.000 1.408 404 I CB -0.121 37.987 38.000 0.180 0.000 1.092 404 I HN -0.021 nan 8.210 nan 0.000 0.423 405 N N 0.527 119.226 118.700 -0.001 0.000 2.149 405 N HA -0.195 4.546 4.740 0.001 0.000 0.188 405 N C 1.648 177.139 175.510 -0.031 0.000 1.019 405 N CA 0.909 53.933 53.050 -0.043 0.000 0.857 405 N CB -0.272 38.192 38.487 -0.038 0.000 0.997 405 N HN 0.122 nan 8.380 nan 0.000 0.426 406 L N 0.901 122.122 121.223 -0.003 0.000 2.083 406 L HA 0.035 4.376 4.340 0.001 0.000 0.209 406 L C 2.007 178.802 176.870 -0.125 0.000 1.083 406 L CA 1.341 56.155 54.840 -0.043 0.000 0.752 406 L CB -1.236 40.810 42.059 -0.022 0.000 0.899 406 L HN 0.192 nan 8.230 nan 0.000 0.433 407 A N -1.542 121.174 122.820 -0.173 0.000 1.972 407 A HA -0.112 4.209 4.320 0.001 0.000 0.219 407 A C 2.233 179.705 177.584 -0.186 0.000 1.169 407 A CA 1.745 53.574 52.037 -0.346 0.000 0.635 407 A CB -0.725 17.764 19.000 -0.851 0.000 0.810 407 A HN 0.298 nan 8.150 nan 0.000 0.446 408 V N -0.277 119.548 119.914 -0.149 0.000 2.407 408 V HA -0.178 3.942 4.120 0.001 0.000 0.245 408 V C 2.492 178.494 176.094 -0.154 0.000 1.041 408 V CA 1.632 63.824 62.300 -0.179 0.000 1.040 408 V CB -0.798 30.841 31.823 -0.307 0.000 0.671 408 V HN 0.532 nan 8.190 nan 0.000 0.455 409 L N -0.369 120.787 121.223 -0.111 0.000 2.027 409 L HA -0.191 4.150 4.340 0.001 0.000 0.206 409 L C 2.648 179.525 176.870 0.012 0.000 1.074 409 L CA 2.135 56.946 54.840 -0.048 0.000 0.745 409 L CB -0.813 41.233 42.059 -0.022 0.000 0.898 409 L HN 0.445 nan 8.230 nan 0.000 0.433 410 H N -0.254 118.758 119.070 -0.098 0.000 2.265 410 H HA -0.192 4.365 4.556 0.002 0.000 0.295 410 H C 2.407 177.711 175.328 -0.039 0.000 1.084 410 H CA 2.223 58.208 56.048 -0.105 0.000 1.261 410 H CB -0.153 29.484 29.762 -0.208 0.000 1.360 410 H HN 0.121 nan 8.280 nan 0.000 0.487 411 S N -0.535 115.136 115.700 -0.047 0.000 2.383 411 S HA -0.125 4.346 4.470 0.001 0.000 0.229 411 S C 1.897 176.513 174.600 0.026 0.000 1.030 411 S CA 1.236 59.409 58.200 -0.046 0.000 1.002 411 S CB -0.401 62.848 63.200 0.082 0.000 0.829 411 S HN 0.329 nan 8.310 nan 0.000 0.467 412 F N 1.647 121.517 119.950 -0.133 0.000 2.206 412 F HA 0.001 4.529 4.527 0.002 0.000 0.298 412 F C 2.531 178.260 175.800 -0.118 0.000 1.090 412 F CA 0.753 58.696 58.000 -0.095 0.000 1.323 412 F CB -0.690 38.277 39.000 -0.055 0.000 1.028 412 F HN 0.179 nan 8.300 nan 0.000 0.492 413 Q N -0.591 119.222 119.800 0.022 0.000 2.224 413 Q HA -0.174 4.167 4.340 0.001 0.000 0.203 413 Q C 2.125 178.045 176.000 -0.133 0.000 0.970 413 Q CA 1.022 56.787 55.803 -0.062 0.000 0.865 413 Q CB -0.260 28.433 28.738 -0.075 0.000 0.922 413 Q HN 0.331 nan 8.270 nan 0.000 0.445 414 L N -0.719 120.372 121.223 -0.220 0.000 2.179 414 L HA 0.026 4.367 4.340 0.001 0.000 0.208 414 L C 1.777 178.558 176.870 -0.149 0.000 1.096 414 L CA 1.134 55.840 54.840 -0.223 0.000 0.779 414 L CB -0.121 41.740 42.059 -0.329 0.000 0.922 414 L HN 0.097 nan 8.230 nan 0.000 0.443 415 A N -1.783 120.947 122.820 -0.150 0.000 2.251 415 A HA 0.048 4.369 4.320 0.001 0.000 0.209 415 A C 0.842 178.346 177.584 -0.133 0.000 1.187 415 A CA 0.004 51.952 52.037 -0.149 0.000 0.823 415 A CB -0.115 18.758 19.000 -0.212 0.000 0.846 415 A HN 0.294 nan 8.150 nan 0.000 0.486 416 K N -0.969 119.364 120.400 -0.113 0.000 3.117 416 K HA -0.120 4.200 4.320 0.001 0.000 0.269 416 K C -0.522 176.021 176.600 -0.096 0.000 1.098 416 K CA 0.803 57.035 56.287 -0.091 0.000 0.785 416 K CB -2.632 29.820 32.500 -0.080 0.000 1.242 416 K HN 0.313 nan 8.250 nan 0.000 0.491 417 V N 1.323 121.170 119.914 -0.111 0.000 2.427 417 V HA 0.159 4.280 4.120 0.001 0.000 0.286 417 V C 0.976 177.090 176.094 0.034 0.000 1.034 417 V CA -0.559 61.683 62.300 -0.097 0.000 0.893 417 V CB 1.815 33.448 31.823 -0.317 0.000 0.982 417 V HN 0.216 nan 8.190 nan 0.000 0.452 418 T N 6.394 120.948 114.554 0.001 0.000 2.831 418 T HA 0.318 4.669 4.350 0.001 0.000 0.291 418 T C -0.255 174.520 174.700 0.124 0.000 0.981 418 T CA 0.775 62.821 62.100 -0.090 0.000 1.174 418 T CB -0.119 68.536 68.868 -0.356 0.000 0.929 418 T HN 0.459 nan 8.240 nan 0.000 0.532 419 I N 3.487 124.111 120.570 0.090 0.000 3.074 419 I HA 0.759 4.930 4.170 0.001 0.000 0.310 419 I C -1.286 174.899 176.117 0.114 0.000 1.153 419 I CA -0.983 60.418 61.300 0.169 0.000 0.993 419 I CB 2.329 40.395 38.000 0.110 0.000 1.237 419 I HN 0.396 nan 8.210 nan 0.000 0.443 420 V N 4.622 124.651 119.914 0.191 0.000 2.733 420 V HA 0.526 4.647 4.120 0.001 0.000 0.306 420 V C -1.493 174.684 176.094 0.139 0.000 1.084 420 V CA -0.411 61.999 62.300 0.184 0.000 0.905 420 V CB 2.033 34.050 31.823 0.323 0.000 1.010 420 V HN 0.925 nan 8.190 nan 0.000 0.424 421 D N 3.974 124.440 120.400 0.109 0.000 2.354 421 D HA 0.230 4.871 4.640 0.001 0.000 0.247 421 D C 1.141 177.506 176.300 0.109 0.000 1.138 421 D CA 0.090 54.161 54.000 0.118 0.000 0.958 421 D CB 0.531 41.381 40.800 0.083 0.000 1.144 421 D HN 0.727 nan 8.370 nan 0.000 0.458 422 H N -0.445 118.580 119.070 -0.075 0.000 2.546 422 H HA -0.065 4.492 4.556 0.001 0.000 0.277 422 H C 0.817 176.045 175.328 -0.167 0.000 1.004 422 H CA 1.041 57.004 56.048 -0.142 0.000 1.231 422 H CB -0.495 29.131 29.762 -0.227 0.000 1.382 422 H HN 0.499 nan 8.280 nan 0.000 0.580 423 H N 1.116 120.007 119.070 -0.300 0.000 2.294 423 H HA 0.189 4.746 4.556 0.001 0.000 0.306 423 H C 2.491 177.797 175.328 -0.036 0.000 1.065 423 H CA 1.283 57.222 56.048 -0.181 0.000 1.343 423 H CB -0.355 29.271 29.762 -0.226 0.000 1.396 423 H HN 0.459 nan 8.280 nan 0.000 0.506 424 A N 1.741 124.624 122.820 0.106 0.000 1.873 424 A HA -0.209 4.112 4.320 0.001 0.000 0.218 424 A C 2.710 180.368 177.584 0.123 0.000 1.193 424 A CA 2.397 54.496 52.037 0.104 0.000 0.629 424 A CB -1.143 17.914 19.000 0.095 0.000 0.826 424 A HN 0.455 nan 8.150 nan 0.000 0.447 425 A N -0.381 122.515 122.820 0.126 0.000 1.869 425 A HA -0.226 4.095 4.320 0.001 0.000 0.218 425 A C 2.474 180.157 177.584 0.165 0.000 1.203 425 A CA 3.350 55.477 52.037 0.150 0.000 0.638 425 A CB -1.735 17.344 19.000 0.131 0.000 0.831 425 A HN 0.903 nan 8.150 nan 0.000 0.450 426 T N -2.554 112.078 114.554 0.130 0.000 2.867 426 T HA -0.068 4.283 4.350 0.001 0.000 0.268 426 T C 1.665 176.497 174.700 0.219 0.000 1.057 426 T CA 1.329 63.531 62.100 0.170 0.000 1.136 426 T CB -0.687 68.240 68.868 0.099 0.000 0.874 426 T HN 0.076 nan 8.240 nan 0.000 0.466 427 V N 2.645 122.659 119.914 0.166 0.000 2.343 427 V HA -0.161 3.960 4.120 0.001 0.000 0.247 427 V C 3.163 179.343 176.094 0.143 0.000 1.051 427 V CA 2.097 64.483 62.300 0.144 0.000 1.036 427 V CB -0.809 31.082 31.823 0.113 0.000 0.654 427 V HN 0.789 nan 8.190 nan 0.000 0.451 428 S N -0.589 115.205 115.700 0.157 0.000 2.428 428 S HA -0.176 4.295 4.470 0.001 0.000 0.230 428 S C 1.944 176.650 174.600 0.177 0.000 1.014 428 S CA 1.214 59.503 58.200 0.149 0.000 0.957 428 S CB -0.648 62.644 63.200 0.153 0.000 0.784 428 S HN 0.504 nan 8.310 nan 0.000 0.499 429 F N 2.324 122.332 119.950 0.096 0.000 2.186 429 F HA 0.076 4.604 4.527 0.001 0.000 0.299 429 F C 2.256 178.138 175.800 0.136 0.000 1.090 429 F CA 1.281 59.348 58.000 0.112 0.000 1.307 429 F CB -0.321 38.724 39.000 0.076 0.000 1.019 429 F HN 0.117 nan 8.300 nan 0.000 0.489 430 M N -0.008 119.643 119.600 0.084 0.000 2.159 430 M HA -0.200 4.281 4.480 0.001 0.000 0.263 430 M C 2.184 178.451 176.300 -0.054 0.000 1.063 430 M CA 1.520 56.825 55.300 0.008 0.000 1.110 430 M CB -1.234 31.419 32.600 0.088 0.000 1.374 430 M HN 0.058 nan 8.290 nan 0.000 0.411 431 K N -0.410 119.987 120.400 -0.005 0.000 2.057 431 K HA -0.196 4.124 4.320 0.001 0.000 0.207 431 K C 1.982 178.559 176.600 -0.038 0.000 1.049 431 K CA 1.606 57.890 56.287 -0.005 0.000 0.931 431 K CB -0.484 32.036 32.500 0.035 0.000 0.714 431 K HN 0.362 nan 8.250 nan 0.000 0.440 432 H N 0.062 119.032 119.070 -0.167 0.000 2.319 432 H HA -0.054 4.503 4.556 0.001 0.000 0.299 432 H C 1.649 176.819 175.328 -0.263 0.000 1.092 432 H CA 2.248 58.169 56.048 -0.211 0.000 1.302 432 H CB -0.190 29.404 29.762 -0.281 0.000 1.373 432 H HN 0.151 nan 8.280 nan 0.000 0.497 433 L N -0.268 120.677 121.223 -0.464 0.000 2.042 433 L HA -0.185 4.156 4.340 0.001 0.000 0.210 433 L C 2.338 179.065 176.870 -0.237 0.000 1.076 433 L CA 1.806 56.422 54.840 -0.373 0.000 0.749 433 L CB -0.514 41.388 42.059 -0.261 0.000 0.893 433 L HN 0.378 nan 8.230 nan 0.000 0.432 434 D N 0.012 120.311 120.400 -0.168 0.000 2.097 434 D HA -0.180 4.461 4.640 0.001 0.000 0.195 434 D C 1.911 178.144 176.300 -0.112 0.000 0.989 434 D CA 1.188 55.123 54.000 -0.109 0.000 0.827 434 D CB 0.033 40.793 40.800 -0.067 0.000 0.966 434 D HN 0.118 nan 8.370 nan 0.000 0.456 435 N N 0.393 119.017 118.700 -0.127 0.000 2.104 435 N HA -0.132 4.609 4.740 0.001 0.000 0.190 435 N C 1.577 177.005 175.510 -0.136 0.000 1.024 435 N CA 0.928 53.917 53.050 -0.100 0.000 0.853 435 N CB -0.181 38.267 38.487 -0.064 0.000 1.008 435 N HN 0.289 nan 8.380 nan 0.000 0.424 436 E N 0.139 120.178 120.200 -0.269 0.000 2.152 436 E HA -0.125 4.226 4.350 0.001 0.000 0.192 436 E C 1.803 178.318 176.600 -0.140 0.000 0.983 436 E CA 0.492 56.739 56.400 -0.254 0.000 0.818 436 E CB -0.080 29.370 29.700 -0.416 0.000 0.758 436 E HN 0.317 nan 8.360 nan 0.000 0.467 437 Q N 1.519 121.243 119.800 -0.126 0.000 2.050 437 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 437 Q C 1.789 177.753 176.000 -0.059 0.000 0.980 437 Q CA 1.699 57.456 55.803 -0.078 0.000 0.840 437 Q CB -0.011 28.683 28.738 -0.075 0.000 0.898 437 Q HN 0.103 nan 8.270 nan 0.000 0.424 438 K N -0.850 119.515 120.400 -0.058 0.000 2.155 438 K HA 0.022 4.343 4.320 0.001 0.000 0.203 438 K C 1.921 178.502 176.600 -0.032 0.000 1.052 438 K CA 0.953 57.216 56.287 -0.040 0.000 0.948 438 K CB -0.084 32.395 32.500 -0.034 0.000 0.728 438 K HN 0.231 nan 8.250 nan 0.000 0.448 439 A N 1.067 123.867 122.820 -0.033 0.000 1.930 439 A HA -0.029 4.292 4.320 0.001 0.000 0.215 439 A C 1.862 179.437 177.584 -0.015 0.000 1.176 439 A CA 1.041 53.071 52.037 -0.011 0.000 0.632 439 A CB 0.041 19.051 19.000 0.017 0.000 0.819 439 A HN 0.139 nan 8.150 nan 0.000 0.445 440 R N -3.353 117.128 120.500 -0.032 0.000 2.492 440 R HA 0.282 4.623 4.340 0.001 0.000 0.219 440 R C 1.031 177.313 176.300 -0.031 0.000 0.886 440 R CA 0.669 56.754 56.100 -0.025 0.000 1.003 440 R CB 0.828 31.113 30.300 -0.025 0.000 1.345 440 R HN 0.664 nan 8.270 nan 0.000 0.631 441 G N 0.281 109.059 108.800 -0.036 0.000 2.192 441 G HA2 -0.095 3.866 3.960 0.001 0.000 0.193 441 G HA3 -0.095 3.866 3.960 0.001 0.000 0.193 441 G C 0.159 175.051 174.900 -0.013 0.000 0.999 441 G CA -0.389 44.688 45.100 -0.039 0.000 0.659 441 G HN 0.704 nan 8.290 nan 0.000 0.503 442 G N -1.997 106.804 108.800 0.002 0.000 2.313 442 G HA2 0.579 4.540 3.960 0.001 0.000 0.296 442 G HA3 0.579 4.540 3.960 0.001 0.000 0.296 442 G C -1.061 173.874 174.900 0.058 0.000 1.356 442 G CA 0.391 45.522 45.100 0.051 0.000 0.833 442 G HN 1.844 nan 8.290 nan 0.000 0.552 443 C N 1.472 120.838 119.300 0.109 0.000 2.701 443 C HA 0.891 5.352 4.460 0.001 0.000 0.336 443 C C -2.743 172.314 174.990 0.111 0.000 1.123 443 C CA -1.259 57.796 59.018 0.061 0.000 1.326 443 C CB 1.716 29.418 27.740 -0.065 0.000 1.833 443 C HN 0.707 nan 8.230 nan 0.000 0.473 444 P HA 0.629 nan 4.420 nan 0.000 0.298 444 P C -1.002 176.205 177.300 -0.155 0.000 1.314 444 P CA 0.072 62.923 63.100 -0.416 0.000 0.854 444 P CB 1.800 32.606 31.700 -1.490 0.000 1.019 445 A N 2.019 124.823 122.820 -0.026 0.000 2.606 445 A HA 0.617 4.938 4.320 0.001 0.000 0.293 445 A C -1.662 175.978 177.584 0.093 0.000 1.082 445 A CA -0.449 51.641 52.037 0.088 0.000 0.685 445 A CB 1.481 20.641 19.000 0.267 0.000 1.284 445 A HN 0.467 nan 8.150 nan 0.000 0.408 446 D N 0.394 120.849 120.400 0.091 0.000 2.462 446 D HA 0.216 4.857 4.640 0.001 0.000 0.245 446 D C 0.518 176.951 176.300 0.221 0.000 1.122 446 D CA -0.569 53.522 54.000 0.152 0.000 0.864 446 D CB 0.662 41.501 40.800 0.065 0.000 1.098 446 D HN 0.549 nan 8.370 nan 0.000 0.541 447 W N 4.266 125.618 121.300 0.087 0.000 2.321 447 W HA -0.220 4.441 4.660 0.002 0.000 0.306 447 W C 1.739 178.283 176.519 0.042 0.000 1.217 447 W CA 2.225 59.600 57.345 0.050 0.000 1.257 447 W CB 0.164 29.632 29.460 0.013 0.000 1.145 447 W HN 0.574 nan 8.180 nan 0.000 0.509 448 A N -1.635 121.467 122.820 0.470 0.000 2.066 448 A HA -0.102 4.219 4.320 0.001 0.000 0.218 448 A C 1.370 178.981 177.584 0.045 0.000 1.157 448 A CA 1.240 53.472 52.037 0.326 0.000 0.670 448 A CB -1.097 18.116 19.000 0.354 0.000 0.804 448 A HN 0.512 nan 8.150 nan 0.000 0.453 449 W N -0.840 120.434 121.300 -0.044 0.000 2.704 449 W HA 0.199 4.860 4.660 0.002 0.000 0.266 449 W C 1.733 178.137 176.519 -0.191 0.000 1.266 449 W CA -0.102 57.191 57.345 -0.085 0.000 1.377 449 W CB 0.030 29.466 29.460 -0.040 0.000 1.082 449 W HN 0.119 nan 8.180 nan 0.000 0.608 450 I N -0.036 120.486 120.570 -0.080 0.000 2.439 450 I HA -0.071 4.100 4.170 0.001 0.000 0.251 450 I C 0.622 176.527 176.117 -0.354 0.000 1.139 450 I CA 0.828 61.948 61.300 -0.300 0.000 1.438 450 I CB -1.430 36.301 38.000 -0.450 0.000 1.085 450 I HN -0.394 nan 8.210 nan 0.000 0.427 451 V N 3.920 123.547 119.914 -0.480 0.000 2.470 451 V HA 0.120 4.241 4.120 0.001 0.000 0.276 451 V C -1.828 174.103 176.094 -0.273 0.000 1.040 451 V CA -1.225 60.790 62.300 -0.476 0.000 1.008 451 V CB 0.292 31.604 31.823 -0.851 0.000 0.990 451 V HN 0.110 nan 8.190 nan 0.000 0.477 452 P HA 0.058 nan 4.420 nan 0.000 0.269 452 P C -1.917 175.283 177.300 -0.166 0.000 1.211 452 P CA -0.850 62.153 63.100 -0.162 0.000 0.781 452 P CB -0.003 31.628 31.700 -0.115 0.000 0.877 453 P HA 0.077 nan 4.420 nan 0.000 0.249 453 P C -0.028 177.187 177.300 -0.142 0.000 1.241 453 P CA 0.796 63.799 63.100 -0.162 0.000 0.781 453 P CB -0.059 31.534 31.700 -0.177 0.000 1.088 454 I N -6.561 113.907 120.570 -0.170 0.000 2.802 454 I HA 0.459 4.630 4.170 0.001 0.000 0.298 454 I C -0.249 175.836 176.117 -0.052 0.000 1.176 454 I CA -1.224 60.008 61.300 -0.114 0.000 1.025 454 I CB 2.019 39.934 38.000 -0.141 0.000 1.243 454 I HN -0.406 nan 8.210 nan 0.000 0.424 455 S N 2.217 117.925 115.700 0.013 0.000 3.635 455 S HA -0.171 4.300 4.470 0.001 0.000 0.328 455 S C 1.345 175.982 174.600 0.062 0.000 1.135 455 S CA 0.789 59.030 58.200 0.068 0.000 0.942 455 S CB -1.606 61.702 63.200 0.181 0.000 0.930 455 S HN 1.311 nan 8.310 nan 0.000 0.512 456 G N 2.368 111.197 108.800 0.049 0.000 2.631 456 G HA2 -0.338 3.623 3.960 0.001 0.000 0.219 456 G HA3 -0.338 3.623 3.960 0.001 0.000 0.219 456 G C 1.518 176.455 174.900 0.062 0.000 1.214 456 G CA 1.740 46.922 45.100 0.137 0.000 0.785 456 G HN 1.317 nan 8.290 nan 0.000 0.596 457 S N -0.043 115.425 115.700 -0.386 0.000 2.481 457 S HA 0.086 4.557 4.470 0.001 0.000 0.231 457 S C 2.046 176.587 174.600 -0.098 0.000 0.996 457 S CA 0.834 58.511 58.200 -0.872 0.000 0.942 457 S CB -0.106 62.351 63.200 -1.240 0.000 0.768 457 S HN 0.062 nan 8.310 nan 0.000 0.520 458 L N 2.550 123.778 121.223 0.008 0.000 2.551 458 L HA 0.215 4.555 4.340 0.001 0.000 0.228 458 L C 1.389 178.388 176.870 0.215 0.000 1.153 458 L CA 0.772 55.691 54.840 0.130 0.000 0.851 458 L CB -1.254 40.907 42.059 0.170 0.000 0.959 458 L HN 0.630 nan 8.230 nan 0.000 0.451 459 T N -4.305 110.366 114.554 0.195 0.000 2.895 459 T HA 0.393 4.743 4.350 0.001 0.000 0.283 459 T C -1.870 172.993 174.700 0.271 0.000 1.014 459 T CA -1.934 60.287 62.100 0.202 0.000 1.037 459 T CB 2.026 70.957 68.868 0.105 0.000 1.006 459 T HN -0.140 nan 8.240 nan 0.000 0.468 460 P HA 0.028 nan 4.420 nan 0.000 0.237 460 P C 1.568 179.065 177.300 0.328 0.000 1.178 460 P CA 0.321 63.611 63.100 0.317 0.000 0.766 460 P CB -0.309 31.522 31.700 0.218 0.000 0.876 461 V N -4.814 115.238 119.914 0.230 0.000 2.871 461 V HA -0.070 4.051 4.120 0.001 0.000 0.256 461 V C 2.192 178.350 176.094 0.107 0.000 1.082 461 V CA 0.624 63.015 62.300 0.151 0.000 1.105 461 V CB -2.034 29.799 31.823 0.018 0.000 0.713 461 V HN -0.134 nan 8.190 nan 0.000 0.473 462 F N 1.511 121.443 119.950 -0.029 0.000 2.250 462 F HA -0.137 4.391 4.527 0.001 0.000 0.301 462 F C 2.274 178.179 175.800 0.175 0.000 1.077 462 F CA 2.036 60.035 58.000 -0.002 0.000 1.348 462 F CB -0.121 38.750 39.000 -0.215 0.000 1.040 462 F HN 0.295 nan 8.300 nan 0.000 0.509 463 H N -1.735 117.683 119.070 0.581 0.000 2.755 463 H HA 0.190 4.746 4.556 0.001 0.000 0.273 463 H C 0.148 175.762 175.328 0.477 0.000 1.055 463 H CA 0.063 56.437 56.048 0.544 0.000 1.191 463 H CB 0.236 30.259 29.762 0.436 0.000 1.536 463 H HN 0.202 nan 8.280 nan 0.000 0.529 464 Q N 1.829 121.931 119.800 0.504 0.000 2.290 464 Q HA 0.198 4.539 4.340 0.001 0.000 0.259 464 Q C -0.665 175.600 176.000 0.442 0.000 0.941 464 Q CA -0.392 55.651 55.803 0.400 0.000 0.912 464 Q CB 1.066 29.988 28.738 0.307 0.000 1.244 464 Q HN 0.175 nan 8.270 nan 0.000 0.441 465 E N 3.370 123.785 120.200 0.359 0.000 2.366 465 E HA 0.345 4.695 4.350 0.001 0.000 0.266 465 E C -0.448 176.329 176.600 0.295 0.000 1.051 465 E CA 0.136 56.719 56.400 0.306 0.000 0.884 465 E CB 0.866 30.715 29.700 0.249 0.000 1.006 465 E HN 0.609 nan 8.360 nan 0.000 0.417 466 M N 0.976 120.760 119.600 0.306 0.000 2.658 466 M HA 0.510 4.990 4.480 0.001 0.000 0.295 466 M C -1.034 175.404 176.300 0.231 0.000 1.248 466 M CA -1.251 54.218 55.300 0.281 0.000 0.843 466 M CB 1.917 34.719 32.600 0.337 0.000 1.749 466 M HN 0.126 nan 8.290 nan 0.000 0.464 467 V N 0.771 120.826 119.914 0.236 0.000 2.628 467 V HA 0.524 4.645 4.120 0.001 0.000 0.306 467 V C -0.691 175.511 176.094 0.180 0.000 1.045 467 V CA -0.769 61.687 62.300 0.260 0.000 0.905 467 V CB 1.674 33.728 31.823 0.385 0.000 0.997 467 V HN 0.785 nan 8.190 nan 0.000 0.436 468 N N 2.271 121.061 118.700 0.151 0.000 2.400 468 N HA 0.684 5.425 4.740 0.001 0.000 0.288 468 N C -1.176 174.394 175.510 0.100 0.000 1.024 468 N CA -0.289 52.762 53.050 0.001 0.000 0.894 468 N CB 1.630 40.142 38.487 0.041 0.000 1.173 468 N HN 0.735 nan 8.380 nan 0.000 0.487 469 Y N -0.042 120.287 120.300 0.047 0.000 2.840 469 Y HA 0.623 5.174 4.550 0.001 0.000 0.324 469 Y C -0.987 174.926 175.900 0.022 0.000 1.378 469 Y CA -1.173 56.948 58.100 0.036 0.000 1.077 469 Y CB 0.950 39.435 38.460 0.042 0.000 1.361 469 Y HN 0.181 nan 8.280 nan 0.000 0.459 470 I N 2.621 123.299 120.570 0.180 0.000 2.411 470 I HA 0.389 4.560 4.170 0.001 0.000 0.284 470 I C -1.047 175.137 176.117 0.112 0.000 1.012 470 I CA -0.382 60.957 61.300 0.065 0.000 1.119 470 I CB 1.277 39.296 38.000 0.032 0.000 1.261 470 I HN 0.373 nan 8.210 nan 0.000 0.448 471 L N 4.610 125.871 121.223 0.063 0.000 2.344 471 L HA 0.587 4.928 4.340 0.001 0.000 0.272 471 L C 0.199 177.078 176.870 0.016 0.000 1.035 471 L CA -0.466 54.418 54.840 0.072 0.000 0.807 471 L CB 1.829 43.935 42.059 0.078 0.000 1.237 471 L HN 0.497 nan 8.230 nan 0.000 0.442 472 S N 1.332 117.052 115.700 0.033 0.000 2.513 472 S HA 0.599 5.069 4.470 0.001 0.000 0.299 472 S C -2.530 172.103 174.600 0.056 0.000 1.087 472 S CA -1.427 56.781 58.200 0.013 0.000 1.012 472 S CB 1.801 65.023 63.200 0.037 0.000 1.044 472 S HN 0.241 nan 8.310 nan 0.000 0.485 473 P HA 0.300 nan 4.420 nan 0.000 0.267 473 P C -1.394 175.795 177.300 -0.184 0.000 1.195 473 P CA 0.218 63.248 63.100 -0.116 0.000 0.773 473 P CB 0.383 31.988 31.700 -0.159 0.000 0.837 474 A N 1.691 124.336 122.820 -0.292 0.000 2.589 474 A HA 0.603 4.924 4.320 0.001 0.000 0.296 474 A C -1.486 175.824 177.584 -0.458 0.000 1.062 474 A CA -0.524 51.345 52.037 -0.280 0.000 0.686 474 A CB 0.659 19.576 19.000 -0.139 0.000 1.282 474 A HN 0.276 nan 8.150 nan 0.000 0.404 475 F N 1.927 121.788 119.950 -0.148 0.000 2.411 475 F HA 0.559 5.087 4.527 0.001 0.000 0.350 475 F C 1.214 176.895 175.800 -0.199 0.000 1.114 475 F CA 0.192 58.101 58.000 -0.152 0.000 1.135 475 F CB 1.218 40.103 39.000 -0.191 0.000 1.120 475 F HN 0.523 nan 8.300 nan 0.000 0.495 476 R N 1.706 122.193 120.500 -0.021 0.000 2.782 476 R HA 0.479 4.820 4.340 0.001 0.000 0.258 476 R C -1.173 175.054 176.300 -0.121 0.000 1.055 476 R CA -1.164 54.871 56.100 -0.108 0.000 1.065 476 R CB 1.126 31.405 30.300 -0.034 0.000 1.172 476 R HN 0.412 nan 8.270 nan 0.000 0.510 477 Y N 0.758 121.075 120.300 0.028 0.000 2.300 477 Y HA 0.173 4.724 4.550 0.002 0.000 0.328 477 Y C 0.471 176.366 175.900 -0.008 0.000 1.270 477 Y CA -0.254 57.852 58.100 0.010 0.000 1.352 477 Y CB 0.901 39.353 38.460 -0.015 0.000 1.286 477 Y HN 0.437 nan 8.280 nan 0.000 0.536 478 Q N 0.248 120.141 119.800 0.156 0.000 2.418 478 Q HA 0.636 4.977 4.340 0.001 0.000 0.282 478 Q C -3.066 172.905 176.000 -0.050 0.000 1.044 478 Q CA -2.409 53.416 55.803 0.036 0.000 0.813 478 Q CB 1.478 30.232 28.738 0.026 0.000 1.428 478 Q HN 0.284 nan 8.270 nan 0.000 0.402 479 P HA 0.123 nan 4.420 nan 0.000 0.269 479 P C -0.958 176.131 177.300 -0.351 0.000 1.215 479 P CA -0.168 62.803 63.100 -0.215 0.000 0.780 479 P CB 0.386 31.967 31.700 -0.198 0.000 0.898 480 D N 2.305 122.360 120.400 -0.575 0.000 2.389 480 D HA 0.063 4.704 4.640 0.001 0.000 0.247 480 D C -1.595 174.059 176.300 -1.076 0.000 1.128 480 D CA -1.020 52.351 54.000 -1.049 0.000 0.884 480 D CB 0.326 40.102 40.800 -1.706 0.000 1.194 480 D HN 0.212 nan 8.370 nan 0.000 0.441 481 P HA 0.107 nan 4.420 nan 0.000 0.256 481 P C -0.671 176.392 177.300 -0.395 0.000 1.335 481 P CA 0.037 62.814 63.100 -0.539 0.000 0.808 481 P CB -0.345 31.103 31.700 -0.420 0.000 1.305 482 W N 0.000 121.002 121.300 -0.497 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.162 57.345 -0.305 0.000 1.226 482 W CB 0.000 29.207 29.460 -0.421 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535