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 1m9j_1_B DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFX XXXXXXXXXX DATA SEQUENCE XXXPEQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ PDPWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.245 176.600 -0.592 0.000 0.988 67 K CA 0.000 56.001 56.287 -0.476 0.000 0.838 67 K CB 0.000 32.149 32.500 -0.584 0.000 1.064 68 F N 3.722 123.690 119.950 0.030 0.000 2.467 68 F HA 0.414 4.928 4.527 -0.021 0.000 0.336 68 F C -2.183 173.707 175.800 0.150 0.000 1.123 68 F CA -2.041 56.000 58.000 0.067 0.000 0.964 68 F CB 1.413 40.454 39.000 0.069 0.000 1.136 68 F HN -0.152 nan 8.300 nan 0.000 0.447 69 P HA 0.112 nan 4.420 nan 0.000 0.262 69 P C -0.177 177.201 177.300 0.130 0.000 1.199 69 P CA 0.049 63.244 63.100 0.159 0.000 0.763 69 P CB 0.340 32.096 31.700 0.094 0.000 0.790 70 R N 3.054 123.578 120.500 0.040 0.000 2.248 70 R HA 0.414 4.741 4.340 -0.022 0.000 0.328 70 R C -0.328 175.836 176.300 -0.227 0.000 1.067 70 R CA -0.377 55.531 56.100 -0.320 0.000 0.924 70 R CB -0.332 29.788 30.300 -0.300 0.000 1.013 70 R HN 0.416 nan 8.270 nan 0.000 0.454 71 V N 3.354 123.104 119.914 -0.273 0.000 2.398 71 V HA 0.529 4.635 4.120 -0.022 0.000 0.286 71 V C 0.154 176.127 176.094 -0.201 0.000 1.026 71 V CA -0.808 61.407 62.300 -0.142 0.000 0.868 71 V CB 1.507 33.294 31.823 -0.061 0.000 0.982 71 V HN 0.920 nan 8.190 nan 0.000 0.443 72 K N 3.911 124.205 120.400 -0.177 0.000 2.375 72 K HA 0.423 4.730 4.320 -0.022 0.000 0.249 72 K C -0.829 175.610 176.600 -0.267 0.000 0.942 72 K CA -0.751 55.347 56.287 -0.314 0.000 0.806 72 K CB 1.803 33.964 32.500 -0.565 0.000 1.227 72 K HN 0.707 nan 8.250 nan 0.000 0.430 73 N N 3.653 122.198 118.700 -0.259 0.000 2.444 73 N HA 0.113 4.840 4.740 -0.022 0.000 0.262 73 N C -0.283 175.131 175.510 -0.160 0.000 0.974 73 N CA -0.347 52.657 53.050 -0.077 0.000 0.933 73 N CB 0.538 39.024 38.487 -0.001 0.000 1.137 73 N HN 0.669 nan 8.380 nan 0.000 0.498 74 W N 2.182 123.559 121.300 0.127 0.000 2.905 74 W HA 0.123 4.771 4.660 -0.021 0.000 0.251 74 W C 2.096 178.674 176.519 0.099 0.000 1.305 74 W CA -0.161 57.254 57.345 0.117 0.000 1.465 74 W CB 0.337 29.886 29.460 0.147 0.000 1.122 74 W HN 0.662 nan 8.180 nan 0.000 0.659 75 E N 0.237 120.591 120.200 0.257 0.000 2.033 75 E HA -0.149 4.188 4.350 -0.022 0.000 0.189 75 E C 1.860 178.498 176.600 0.062 0.000 0.979 75 E CA 1.520 57.981 56.400 0.101 0.000 0.802 75 E CB -0.076 29.646 29.700 0.038 0.000 0.763 75 E HN 0.071 nan 8.360 nan 0.000 0.449 76 V N -0.695 119.248 119.914 0.047 0.000 2.426 76 V HA 0.135 4.242 4.120 -0.022 0.000 0.242 76 V C 1.722 177.810 176.094 -0.011 0.000 1.036 76 V CA 1.304 63.613 62.300 0.015 0.000 1.044 76 V CB 0.317 32.146 31.823 0.010 0.000 0.688 76 V HN 0.652 nan 8.190 nan 0.000 0.462 77 G N 0.611 109.379 108.800 -0.053 0.000 2.192 77 G HA2 -0.207 3.740 3.960 -0.022 0.000 0.193 77 G HA3 -0.207 3.740 3.960 -0.022 0.000 0.193 77 G C 0.423 175.237 174.900 -0.144 0.000 0.999 77 G CA 0.229 45.259 45.100 -0.118 0.000 0.659 77 G HN 0.817 nan 8.290 nan 0.000 0.503 78 S N -0.175 115.459 115.700 -0.110 0.000 2.576 78 S HA 0.690 5.147 4.470 -0.022 0.000 0.272 78 S C 0.205 174.714 174.600 -0.153 0.000 1.352 78 S CA 0.089 58.229 58.200 -0.100 0.000 1.021 78 S CB 1.520 64.682 63.200 -0.062 0.000 0.887 78 S HN 0.760 nan 8.310 nan 0.000 0.542 79 I N 1.139 121.630 120.570 -0.132 0.000 2.722 79 I HA 0.512 4.669 4.170 -0.022 0.000 0.295 79 I C -0.299 175.723 176.117 -0.158 0.000 1.161 79 I CA -0.547 60.639 61.300 -0.189 0.000 1.032 79 I CB 2.678 40.561 38.000 -0.195 0.000 1.244 79 I HN 1.014 nan 8.210 nan 0.000 0.421 80 T N 0.718 115.122 114.554 -0.251 0.000 2.841 80 T HA 0.640 4.977 4.350 -0.022 0.000 0.296 80 T C -1.508 172.978 174.700 -0.356 0.000 1.166 80 T CA -0.805 61.199 62.100 -0.162 0.000 1.007 80 T CB 1.812 70.633 68.868 -0.079 0.000 1.253 80 T HN 0.301 nan 8.240 nan 0.000 0.511 81 Y N 0.312 120.596 120.300 -0.027 0.000 2.326 81 Y HA 0.393 4.930 4.550 -0.023 0.000 0.329 81 Y C -0.001 175.875 175.900 -0.039 0.000 0.973 81 Y CA -1.026 57.070 58.100 -0.006 0.000 1.162 81 Y CB 1.590 40.055 38.460 0.008 0.000 1.147 81 Y HN 0.731 nan 8.280 nan 0.000 0.456 82 D N 2.678 123.140 120.400 0.103 0.000 2.348 82 D HA -0.006 4.621 4.640 -0.022 0.000 0.259 82 D C 0.952 177.270 176.300 0.030 0.000 1.296 82 D CA 0.445 54.477 54.000 0.054 0.000 0.931 82 D CB 0.937 41.777 40.800 0.066 0.000 1.067 82 D HN 0.802 nan 8.370 nan 0.000 0.503 83 T N 0.973 115.458 114.554 -0.115 0.000 3.065 83 T HA -0.063 4.274 4.350 -0.022 0.000 0.252 83 T C 1.765 176.400 174.700 -0.109 0.000 1.099 83 T CA -0.196 61.719 62.100 -0.309 0.000 1.063 83 T CB 0.175 68.681 68.868 -0.602 0.000 0.948 83 T HN 0.265 nan 8.240 nan 0.000 0.506 84 L N 2.584 123.773 121.223 -0.057 0.000 2.179 84 L HA 0.164 4.491 4.340 -0.022 0.000 0.208 84 L C 2.537 179.348 176.870 -0.098 0.000 1.096 84 L CA 1.580 56.413 54.840 -0.012 0.000 0.779 84 L CB -0.639 41.461 42.059 0.070 0.000 0.922 84 L HN 0.416 nan 8.230 nan 0.000 0.443 85 S N -0.484 115.012 115.700 -0.340 0.000 2.440 85 S HA -0.135 4.321 4.470 -0.022 0.000 0.238 85 S C 2.074 176.479 174.600 -0.325 0.000 1.010 85 S CA 0.797 58.496 58.200 -0.836 0.000 0.972 85 S CB -0.912 61.785 63.200 -0.838 0.000 0.774 85 S HN 0.477 nan 8.310 nan 0.000 0.501 86 A N 1.356 124.133 122.820 -0.072 0.000 2.067 86 A HA -0.015 4.292 4.320 -0.022 0.000 0.219 86 A C 2.088 179.689 177.584 0.028 0.000 1.158 86 A CA 1.053 53.108 52.037 0.030 0.000 0.661 86 A CB -0.503 18.614 19.000 0.195 0.000 0.801 86 A HN 0.684 nan 8.150 nan 0.000 0.452 87 Q N -0.159 119.656 119.800 0.024 0.000 2.280 87 Q HA 0.385 4.712 4.340 -0.022 0.000 0.202 87 Q C 0.414 176.469 176.000 0.090 0.000 0.903 87 Q CA -0.025 55.814 55.803 0.060 0.000 0.948 87 Q CB 0.071 28.849 28.738 0.066 0.000 1.058 87 Q HN 0.579 nan 8.270 nan 0.000 0.493 88 A N 1.011 123.878 122.820 0.078 0.000 2.537 88 A HA -0.085 4.222 4.320 -0.022 0.000 0.260 88 A C 0.715 178.408 177.584 0.180 0.000 1.082 88 A CA 0.093 52.240 52.037 0.182 0.000 0.765 88 A CB 0.313 19.414 19.000 0.168 0.000 1.019 88 A HN 0.345 nan 8.150 nan 0.000 0.507 89 Q N 0.632 120.572 119.800 0.233 0.000 2.230 89 Q HA -0.060 4.267 4.340 -0.022 0.000 0.202 89 Q C 0.963 177.084 176.000 0.200 0.000 0.963 89 Q CA 1.420 57.354 55.803 0.218 0.000 0.866 89 Q CB 0.149 29.033 28.738 0.245 0.000 0.931 89 Q HN 0.865 nan 8.270 nan 0.000 0.452 90 Q N -0.161 119.790 119.800 0.251 0.000 2.421 90 Q HA 0.196 4.523 4.340 -0.022 0.000 0.280 90 Q C -1.589 174.445 176.000 0.055 0.000 1.085 90 Q CA -0.835 54.997 55.803 0.049 0.000 0.807 90 Q CB 1.732 30.294 28.738 -0.293 0.000 1.405 90 Q HN -0.045 nan 8.270 nan 0.000 0.419 91 D N 1.083 121.477 120.400 -0.010 0.000 2.345 91 D HA 0.363 4.990 4.640 -0.022 0.000 0.247 91 D C 0.009 176.316 176.300 0.012 0.000 1.108 91 D CA 0.330 54.340 54.000 0.017 0.000 0.894 91 D CB 1.379 42.181 40.800 0.003 0.000 1.203 91 D HN 0.630 nan 8.370 nan 0.000 0.430 92 G N 0.967 109.802 108.800 0.059 0.000 2.568 92 G HA2 0.375 4.322 3.960 -0.022 0.000 0.293 92 G HA3 0.375 4.322 3.960 -0.022 0.000 0.293 92 G C -1.318 173.611 174.900 0.048 0.000 1.347 92 G CA -0.662 44.478 45.100 0.067 0.000 1.039 92 G HN 0.370 nan 8.290 nan 0.000 0.523 93 P HA 0.120 nan 4.420 nan 0.000 0.235 93 P C 0.317 177.642 177.300 0.043 0.000 1.177 93 P CA 0.038 63.165 63.100 0.046 0.000 0.785 93 P CB 0.133 31.866 31.700 0.055 0.000 0.885 94 C N 1.523 120.853 119.300 0.050 0.000 2.644 94 C HA 0.471 4.918 4.460 -0.022 0.000 0.417 94 C C 1.209 176.219 174.990 0.033 0.000 1.304 94 C CA 0.064 59.108 59.018 0.042 0.000 2.035 94 C CB 0.164 27.934 27.740 0.049 0.000 2.673 94 C HN 0.425 nan 8.230 nan 0.000 0.602 95 T N -0.333 114.237 114.554 0.025 0.000 2.901 95 T HA 0.462 4.799 4.350 -0.022 0.000 0.293 95 T C -2.391 172.318 174.700 0.015 0.000 1.084 95 T CA -1.359 60.752 62.100 0.019 0.000 1.008 95 T CB 1.581 70.458 68.868 0.014 0.000 1.170 95 T HN 0.281 nan 8.240 nan 0.000 0.509 96 P HA 0.098 nan 4.420 nan 0.000 0.228 96 P C 1.517 178.821 177.300 0.006 0.000 1.151 96 P CA 0.221 63.326 63.100 0.008 0.000 0.770 96 P CB 0.166 31.868 31.700 0.005 0.000 0.786 97 R N 0.076 120.580 120.500 0.007 0.000 2.100 97 R HA 0.068 4.395 4.340 -0.022 0.000 0.220 97 R C 0.847 177.150 176.300 0.006 0.000 1.091 97 R CA 1.066 57.170 56.100 0.006 0.000 0.986 97 R CB 0.024 30.327 30.300 0.006 0.000 0.888 97 R HN 0.221 nan 8.270 nan 0.000 0.444 98 R N -0.914 119.592 120.500 0.009 0.000 2.604 98 R HA 0.111 4.438 4.340 -0.022 0.000 0.261 98 R C -1.342 174.968 176.300 0.015 0.000 1.080 98 R CA -0.644 55.462 56.100 0.010 0.000 0.917 98 R CB -0.253 30.053 30.300 0.010 0.000 1.252 98 R HN 0.009 nan 8.270 nan 0.000 0.456 99 C N 3.749 123.058 119.300 0.014 0.000 2.452 99 C HA 0.576 5.023 4.460 -0.022 0.000 0.379 99 C C 0.882 175.889 174.990 0.028 0.000 1.275 99 C CA -0.570 58.461 59.018 0.022 0.000 2.056 99 C CB -0.729 27.020 27.740 0.014 0.000 2.506 99 C HN 0.771 nan 8.230 nan 0.000 0.560 100 L N 5.462 126.708 121.223 0.039 0.000 3.168 100 L HA 0.281 4.608 4.340 -0.022 0.000 0.277 100 L C 2.058 178.966 176.870 0.064 0.000 1.245 100 L CA 0.245 55.113 54.840 0.047 0.000 1.035 100 L CB -0.070 42.017 42.059 0.046 0.000 1.399 100 L HN 1.007 nan 8.230 nan 0.000 0.580 101 G N 0.291 109.133 108.800 0.069 0.000 2.535 101 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.218 101 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.218 101 G C 1.549 176.523 174.900 0.123 0.000 1.122 101 G CA 1.147 46.303 45.100 0.094 0.000 0.769 101 G HN 0.502 nan 8.290 nan 0.000 0.549 102 S N -0.442 115.322 115.700 0.107 0.000 2.528 102 S HA 0.289 4.745 4.470 -0.022 0.000 0.219 102 S C 0.939 175.611 174.600 0.120 0.000 0.985 102 S CA -0.414 57.861 58.200 0.126 0.000 0.914 102 S CB 0.009 63.259 63.200 0.085 0.000 0.776 102 S HN 0.046 nan 8.310 nan 0.000 0.526 103 L N 2.619 123.897 121.223 0.093 0.000 2.410 103 L HA 0.205 4.532 4.340 -0.022 0.000 0.273 103 L C 1.545 178.443 176.870 0.048 0.000 1.152 103 L CA -0.001 54.880 54.840 0.068 0.000 0.855 103 L CB 1.015 43.114 42.059 0.067 0.000 1.129 103 L HN 0.112 nan 8.230 nan 0.000 0.463 104 V N 4.022 123.913 119.914 -0.039 0.000 2.358 104 V HA -0.171 3.936 4.120 -0.022 0.000 0.246 104 V C 0.765 176.528 176.094 -0.552 0.000 1.047 104 V CA 1.577 63.717 62.300 -0.267 0.000 1.035 104 V CB -0.400 31.129 31.823 -0.490 0.000 0.658 104 V HN 0.483 nan 8.190 nan 0.000 0.452 121 E N 0.645 120.861 120.200 0.026 0.000 2.107 121 E HA -0.190 4.147 4.350 -0.022 0.000 0.191 121 E C 2.005 178.624 176.600 0.032 0.000 0.982 121 E CA 2.120 58.535 56.400 0.025 0.000 0.809 121 E CB -0.592 29.119 29.700 0.019 0.000 0.756 121 E HN 0.499 nan 8.360 nan 0.000 0.459 122 Q N -0.521 119.299 119.800 0.033 0.000 2.123 122 Q HA -0.008 4.318 4.340 -0.022 0.000 0.199 122 Q C 2.113 178.148 176.000 0.057 0.000 0.966 122 Q CA 1.500 57.327 55.803 0.040 0.000 0.845 122 Q CB -0.294 28.461 28.738 0.029 0.000 0.907 122 Q HN 0.509 nan 8.270 nan 0.000 0.439 123 L N -0.292 120.967 121.223 0.060 0.000 2.017 123 L HA -0.128 4.199 4.340 -0.022 0.000 0.208 123 L C 1.956 178.888 176.870 0.104 0.000 1.073 123 L CA 1.716 56.610 54.840 0.089 0.000 0.745 123 L CB -0.951 41.162 42.059 0.089 0.000 0.894 123 L HN 0.370 nan 8.230 nan 0.000 0.432 124 L N -0.792 120.473 121.223 0.070 0.000 2.046 124 L HA -0.200 4.127 4.340 -0.022 0.000 0.208 124 L C 2.708 179.610 176.870 0.054 0.000 1.077 124 L CA 2.080 56.946 54.840 0.043 0.000 0.747 124 L CB -1.222 40.852 42.059 0.024 0.000 0.896 124 L HN 0.534 nan 8.230 nan 0.000 0.432 125 S N -0.869 114.868 115.700 0.061 0.000 2.356 125 S HA -0.238 4.219 4.470 -0.022 0.000 0.223 125 S C 1.862 176.523 174.600 0.103 0.000 1.032 125 S CA 1.477 59.719 58.200 0.070 0.000 1.005 125 S CB 0.045 63.281 63.200 0.061 0.000 0.867 125 S HN 0.514 nan 8.310 nan 0.000 0.449 126 Q N 0.216 120.087 119.800 0.118 0.000 2.084 126 Q HA -0.035 4.292 4.340 -0.022 0.000 0.202 126 Q C 2.529 178.656 176.000 0.212 0.000 0.978 126 Q CA 1.423 57.319 55.803 0.155 0.000 0.844 126 Q CB -0.383 28.440 28.738 0.142 0.000 0.898 126 Q HN 0.679 nan 8.270 nan 0.000 0.426 127 A N 1.389 124.333 122.820 0.206 0.000 1.877 127 A HA -0.208 4.099 4.320 -0.022 0.000 0.216 127 A C 2.012 179.720 177.584 0.207 0.000 1.186 127 A CA 1.346 53.530 52.037 0.246 0.000 0.620 127 A CB -0.422 18.611 19.000 0.055 0.000 0.822 127 A HN 0.216 nan 8.150 nan 0.000 0.443 128 R N -0.600 119.973 120.500 0.122 0.000 2.081 128 R HA -0.174 4.153 4.340 -0.022 0.000 0.235 128 R C 2.026 178.423 176.300 0.162 0.000 1.131 128 R CA 1.675 57.842 56.100 0.112 0.000 0.960 128 R CB -0.515 29.826 30.300 0.069 0.000 0.856 128 R HN 0.759 nan 8.270 nan 0.000 0.436 129 D N 0.168 120.674 120.400 0.177 0.000 2.117 129 D HA -0.211 4.416 4.640 -0.022 0.000 0.197 129 D C 1.700 178.139 176.300 0.232 0.000 0.987 129 D CA 0.957 55.067 54.000 0.184 0.000 0.829 129 D CB -0.067 40.839 40.800 0.176 0.000 0.961 129 D HN 0.136 nan 8.370 nan 0.000 0.460 130 F N 1.032 121.081 119.950 0.165 0.000 2.102 130 F HA -0.116 4.408 4.527 -0.006 0.000 0.298 130 F C 1.928 177.870 175.800 0.237 0.000 1.105 130 F CA 1.131 59.256 58.000 0.208 0.000 1.239 130 F CB -0.353 38.774 39.000 0.211 0.000 0.991 130 F HN 0.002 nan 8.300 nan 0.000 0.474 131 I N 1.021 121.574 120.570 -0.030 0.000 2.264 131 I HA -0.317 3.840 4.170 -0.022 0.000 0.248 131 I C 1.987 178.116 176.117 0.020 0.000 1.111 131 I CA 1.252 62.534 61.300 -0.030 0.000 1.382 131 I CB -1.712 36.417 38.000 0.215 0.000 1.060 131 I HN 0.247 nan 8.210 nan 0.000 0.418 132 N N 0.878 119.630 118.700 0.088 0.000 2.166 132 N HA -0.179 4.548 4.740 -0.022 0.000 0.186 132 N C 1.844 177.307 175.510 -0.079 0.000 1.019 132 N CA 1.040 54.114 53.050 0.040 0.000 0.856 132 N CB -0.283 38.285 38.487 0.135 0.000 0.993 132 N HN 0.523 nan 8.380 nan 0.000 0.426 133 Q N -0.639 119.138 119.800 -0.039 0.000 2.079 133 Q HA -0.136 4.191 4.340 -0.022 0.000 0.200 133 Q C 1.777 177.637 176.000 -0.233 0.000 0.974 133 Q CA 1.054 56.862 55.803 0.009 0.000 0.840 133 Q CB -0.215 28.665 28.738 0.236 0.000 0.898 133 Q HN 0.526 nan 8.270 nan 0.000 0.430 134 Y N -0.209 119.686 120.300 -0.675 0.000 2.145 134 Y HA -0.299 4.264 4.550 0.021 0.000 0.286 134 Y C 1.712 177.088 175.900 -0.873 0.000 1.145 134 Y CA 1.524 58.902 58.100 -1.203 0.000 1.148 134 Y CB -0.142 37.626 38.460 -1.154 0.000 0.981 134 Y HN 0.058 nan 8.280 nan 0.000 0.507 135 Y N -0.991 118.871 120.300 -0.729 0.000 2.352 135 Y HA -0.195 4.305 4.550 -0.083 0.000 0.292 135 Y C 2.944 178.514 175.900 -0.549 0.000 1.136 135 Y CA 1.417 59.073 58.100 -0.740 0.000 1.227 135 Y CB -0.326 37.602 38.460 -0.886 0.000 0.991 135 Y HN 0.178 nan 8.280 nan 0.000 0.545 136 S N -0.726 114.784 115.700 -0.317 0.000 2.436 136 S HA -0.140 4.317 4.470 -0.022 0.000 0.228 136 S C 2.218 176.694 174.600 -0.206 0.000 1.014 136 S CA 1.108 59.192 58.200 -0.193 0.000 0.950 136 S CB -0.460 62.675 63.200 -0.108 0.000 0.784 136 S HN 0.540 nan 8.310 nan 0.000 0.504 137 S N 1.780 117.282 115.700 -0.331 0.000 2.436 137 S HA 0.043 4.500 4.470 -0.022 0.000 0.228 137 S C 1.546 175.974 174.600 -0.286 0.000 1.014 137 S CA 0.712 58.753 58.200 -0.265 0.000 0.950 137 S CB -0.802 62.183 63.200 -0.358 0.000 0.784 137 S HN 0.785 nan 8.310 nan 0.000 0.504 138 I N -2.203 118.110 120.570 -0.428 0.000 3.891 138 I HA 0.452 4.609 4.170 -0.022 0.000 0.331 138 I C -0.198 175.793 176.117 -0.210 0.000 1.406 138 I CA -0.723 60.375 61.300 -0.336 0.000 1.139 138 I CB -0.557 37.155 38.000 -0.481 0.000 1.056 138 I HN -0.020 nan 8.210 nan 0.000 0.399 139 K N 1.722 122.021 120.400 -0.168 0.000 3.077 139 K HA -0.146 4.161 4.320 -0.022 0.000 0.264 139 K C 0.127 176.681 176.600 -0.077 0.000 1.008 139 K CA 0.409 56.635 56.287 -0.101 0.000 0.740 139 K CB -1.104 31.351 32.500 -0.074 0.000 1.273 139 K HN 0.489 nan 8.250 nan 0.000 0.477 140 R N -0.011 120.443 120.500 -0.077 0.000 2.659 140 R HA 0.087 4.414 4.340 -0.022 0.000 0.418 140 R C -0.083 176.218 176.300 0.002 0.000 1.076 140 R CA -0.225 55.870 56.100 -0.008 0.000 1.093 140 R CB 1.233 31.573 30.300 0.067 0.000 1.400 140 R HN 0.145 nan 8.270 nan 0.000 0.583 141 S N -0.186 115.496 115.700 -0.030 0.000 2.516 141 S HA 0.302 4.759 4.470 -0.022 0.000 0.282 141 S C 1.296 175.955 174.600 0.097 0.000 1.286 141 S CA 1.327 59.531 58.200 0.007 0.000 1.066 141 S CB 0.472 63.662 63.200 -0.017 0.000 0.884 141 S HN 0.719 nan 8.310 nan 0.000 0.491 142 G N 3.227 112.190 108.800 0.271 0.000 2.179 142 G HA2 -0.272 3.675 3.960 -0.022 0.000 0.260 142 G HA3 -0.272 3.675 3.960 -0.022 0.000 0.260 142 G C 0.207 175.097 174.900 -0.016 0.000 0.977 142 G CA 0.404 45.543 45.100 0.066 0.000 0.641 142 G HN 1.505 nan 8.290 nan 0.000 0.533 143 S N -0.591 115.103 115.700 -0.010 0.000 2.632 143 S HA 0.545 5.002 4.470 -0.022 0.000 0.267 143 S C 1.345 175.885 174.600 -0.099 0.000 1.276 143 S CA 0.664 58.834 58.200 -0.050 0.000 0.998 143 S CB 1.797 64.978 63.200 -0.030 0.000 0.953 143 S HN 0.815 nan 8.310 nan 0.000 0.547 144 Q N 1.892 121.646 119.800 -0.077 0.000 2.096 144 Q HA -0.173 4.154 4.340 -0.022 0.000 0.208 144 Q C 2.092 178.031 176.000 -0.103 0.000 0.993 144 Q CA 2.818 58.572 55.803 -0.081 0.000 0.862 144 Q CB -1.290 27.420 28.738 -0.046 0.000 0.915 144 Q HN 0.946 nan 8.270 nan 0.000 0.416 145 A N 0.115 122.885 122.820 -0.083 0.000 1.883 145 A HA -0.283 4.024 4.320 -0.022 0.000 0.217 145 A C 2.216 179.626 177.584 -0.289 0.000 1.186 145 A CA 1.884 53.882 52.037 -0.065 0.000 0.624 145 A CB -1.322 17.718 19.000 0.067 0.000 0.822 145 A HN 0.803 nan 8.150 nan 0.000 0.444 146 H N -1.114 117.471 119.070 -0.808 0.000 2.290 146 H HA -0.190 4.350 4.556 -0.026 0.000 0.298 146 H C 2.196 177.180 175.328 -0.574 0.000 1.087 146 H CA 1.709 56.931 56.048 -1.377 0.000 1.291 146 H CB 0.033 29.181 29.762 -1.024 0.000 1.369 146 H HN 0.468 nan 8.280 nan 0.000 0.492 147 E N 0.344 120.288 120.200 -0.427 0.000 2.160 147 E HA -0.180 4.157 4.350 -0.022 0.000 0.195 147 E C 2.328 178.812 176.600 -0.193 0.000 0.991 147 E CA 1.033 57.223 56.400 -0.350 0.000 0.810 147 E CB -0.143 29.402 29.700 -0.258 0.000 0.742 147 E HN 0.439 nan 8.360 nan 0.000 0.466 148 Q N 0.019 119.736 119.800 -0.137 0.000 2.083 148 Q HA -0.071 4.255 4.340 -0.022 0.000 0.198 148 Q C 2.157 178.145 176.000 -0.020 0.000 0.969 148 Q CA 0.951 56.717 55.803 -0.060 0.000 0.838 148 Q CB -0.099 28.622 28.738 -0.029 0.000 0.900 148 Q HN 0.168 nan 8.270 nan 0.000 0.436 149 R N 0.374 120.879 120.500 0.009 0.000 2.083 149 R HA -0.083 4.244 4.340 -0.022 0.000 0.237 149 R C 2.464 178.800 176.300 0.060 0.000 1.137 149 R CA 0.915 57.082 56.100 0.111 0.000 0.951 149 R CB -0.706 29.785 30.300 0.318 0.000 0.851 149 R HN 0.312 nan 8.270 nan 0.000 0.434 150 L N 0.571 121.801 121.223 0.012 0.000 2.042 150 L HA -0.229 4.098 4.340 -0.022 0.000 0.210 150 L C 2.662 179.504 176.870 -0.047 0.000 1.076 150 L CA 1.485 56.310 54.840 -0.025 0.000 0.749 150 L CB -0.407 41.602 42.059 -0.084 0.000 0.893 150 L HN 0.264 nan 8.230 nan 0.000 0.432 151 Q N -0.674 119.097 119.800 -0.048 0.000 2.079 151 Q HA -0.212 4.115 4.340 -0.022 0.000 0.200 151 Q C 2.235 178.222 176.000 -0.022 0.000 0.974 151 Q CA 1.106 56.886 55.803 -0.038 0.000 0.840 151 Q CB -0.040 28.677 28.738 -0.036 0.000 0.898 151 Q HN 0.341 nan 8.270 nan 0.000 0.430 152 E N 0.207 120.404 120.200 -0.006 0.000 2.038 152 E HA -0.168 4.169 4.350 -0.022 0.000 0.195 152 E C 2.163 178.760 176.600 -0.005 0.000 1.000 152 E CA 1.647 58.054 56.400 0.013 0.000 0.803 152 E CB -0.281 29.446 29.700 0.044 0.000 0.750 152 E HN 0.336 nan 8.360 nan 0.000 0.448 153 V N -0.540 119.339 119.914 -0.059 0.000 2.392 153 V HA -0.209 3.898 4.120 -0.022 0.000 0.249 153 V C 1.998 178.008 176.094 -0.139 0.000 1.059 153 V CA 1.992 64.174 62.300 -0.196 0.000 1.051 153 V CB -0.678 30.850 31.823 -0.492 0.000 0.658 153 V HN 0.120 nan 8.190 nan 0.000 0.455 154 E N 1.290 121.438 120.200 -0.086 0.000 2.072 154 E HA -0.104 4.233 4.350 -0.022 0.000 0.191 154 E C 2.448 179.040 176.600 -0.013 0.000 0.985 154 E CA 1.358 57.730 56.400 -0.047 0.000 0.801 154 E CB -0.364 29.314 29.700 -0.037 0.000 0.750 154 E HN 0.718 nan 8.360 nan 0.000 0.452 155 A N 1.719 124.536 122.820 -0.005 0.000 1.877 155 A HA -0.229 4.078 4.320 -0.022 0.000 0.216 155 A C 1.975 179.577 177.584 0.030 0.000 1.186 155 A CA 1.420 53.464 52.037 0.012 0.000 0.620 155 A CB -0.416 18.592 19.000 0.014 0.000 0.822 155 A HN 0.158 nan 8.150 nan 0.000 0.443 156 E N -0.419 119.808 120.200 0.044 0.000 2.051 156 E HA -0.132 4.205 4.350 -0.022 0.000 0.192 156 E C 2.018 178.671 176.600 0.088 0.000 0.991 156 E CA 1.378 57.826 56.400 0.080 0.000 0.799 156 E CB -0.264 29.516 29.700 0.134 0.000 0.748 156 E HN 0.398 nan 8.360 nan 0.000 0.449 157 V N 1.283 121.248 119.914 0.084 0.000 2.358 157 V HA -0.240 3.867 4.120 -0.022 0.000 0.246 157 V C 2.288 178.415 176.094 0.056 0.000 1.047 157 V CA 1.771 64.125 62.300 0.091 0.000 1.035 157 V CB -0.616 31.257 31.823 0.083 0.000 0.658 157 V HN 0.305 nan 8.190 nan 0.000 0.452 158 A N -0.516 122.327 122.820 0.038 0.000 2.067 158 A HA 0.055 4.362 4.320 -0.022 0.000 0.219 158 A C 2.241 179.842 177.584 0.029 0.000 1.158 158 A CA 1.877 53.931 52.037 0.028 0.000 0.661 158 A CB -0.373 18.638 19.000 0.018 0.000 0.801 158 A HN 0.566 nan 8.150 nan 0.000 0.452 159 A N -1.243 121.599 122.820 0.035 0.000 1.973 159 A HA 0.180 4.487 4.320 -0.022 0.000 0.210 159 A C 2.156 179.762 177.584 0.036 0.000 1.200 159 A CA 1.812 53.869 52.037 0.033 0.000 0.707 159 A CB -0.321 18.700 19.000 0.034 0.000 0.862 159 A HN 0.700 nan 8.150 nan 0.000 0.461 160 T N -6.239 108.342 114.554 0.046 0.000 2.955 160 T HA 0.433 4.770 4.350 -0.022 0.000 0.251 160 T C 1.363 176.088 174.700 0.041 0.000 1.002 160 T CA 1.186 63.311 62.100 0.043 0.000 0.970 160 T CB 0.530 69.428 68.868 0.050 0.000 1.091 160 T HN 1.687 nan 8.240 nan 0.000 0.495 161 G N 0.185 109.016 108.800 0.051 0.000 2.175 161 G HA2 -0.117 3.830 3.960 -0.022 0.000 0.244 161 G HA3 -0.117 3.830 3.960 -0.022 0.000 0.244 161 G C 0.147 175.084 174.900 0.062 0.000 0.982 161 G CA 0.415 45.543 45.100 0.048 0.000 0.641 161 G HN 1.021 nan 8.290 nan 0.000 0.527 162 T N -1.271 113.335 114.554 0.087 0.000 2.661 162 T HA 0.680 5.017 4.350 -0.022 0.000 0.305 162 T C -1.621 173.201 174.700 0.204 0.000 1.441 162 T CA 0.316 62.477 62.100 0.102 0.000 0.999 162 T CB 1.360 70.223 68.868 -0.008 0.000 1.650 162 T HN 1.548 nan 8.240 nan 0.000 0.489 163 Y N -0.261 120.048 120.300 0.014 0.000 2.625 163 Y HA 0.742 5.278 4.550 -0.022 0.000 0.338 163 Y C -0.851 175.075 175.900 0.043 0.000 1.123 163 Y CA -1.177 56.944 58.100 0.036 0.000 1.046 163 Y CB 1.431 39.924 38.460 0.055 0.000 1.299 163 Y HN 0.688 nan 8.280 nan 0.000 0.464 164 Q N 2.818 122.723 119.800 0.174 0.000 2.278 164 Q HA 0.515 4.842 4.340 -0.022 0.000 0.257 164 Q C -1.530 174.575 176.000 0.175 0.000 0.928 164 Q CA -0.659 55.197 55.803 0.088 0.000 0.932 164 Q CB 1.060 29.857 28.738 0.099 0.000 1.221 164 Q HN 0.864 nan 8.270 nan 0.000 0.434 165 L N 3.782 125.060 121.223 0.092 0.000 2.371 165 L HA 0.409 4.736 4.340 -0.022 0.000 0.272 165 L C 0.602 177.535 176.870 0.106 0.000 1.124 165 L CA -0.455 54.480 54.840 0.158 0.000 0.816 165 L CB 0.842 42.972 42.059 0.118 0.000 1.129 165 L HN 0.617 nan 8.230 nan 0.000 0.448 166 R N 1.355 121.908 120.500 0.088 0.000 2.582 166 R HA 0.027 4.354 4.340 -0.022 0.000 0.271 166 R C 1.014 177.307 176.300 -0.011 0.000 1.078 166 R CA -0.292 55.827 56.100 0.032 0.000 1.127 166 R CB 0.955 31.261 30.300 0.010 0.000 1.038 166 R HN 0.662 nan 8.270 nan 0.000 0.500 167 E N 1.163 121.358 120.200 -0.009 0.000 2.068 167 E HA -0.295 4.042 4.350 -0.022 0.000 0.207 167 E C 1.560 178.135 176.600 -0.041 0.000 1.032 167 E CA 2.603 58.989 56.400 -0.024 0.000 0.839 167 E CB 0.033 29.726 29.700 -0.011 0.000 0.758 167 E HN 0.705 nan 8.360 nan 0.000 0.457 168 S N 0.106 115.778 115.700 -0.047 0.000 2.419 168 S HA -0.215 4.242 4.470 -0.022 0.000 0.235 168 S C 1.714 176.226 174.600 -0.147 0.000 1.019 168 S CA 1.473 59.647 58.200 -0.043 0.000 0.982 168 S CB -0.376 62.840 63.200 0.028 0.000 0.789 168 S HN 0.354 nan 8.310 nan 0.000 0.490 169 E N 0.904 120.927 120.200 -0.294 0.000 2.072 169 E HA -0.011 4.326 4.350 -0.022 0.000 0.190 169 E C 2.041 178.719 176.600 0.129 0.000 0.982 169 E CA 0.963 57.215 56.400 -0.246 0.000 0.803 169 E CB -0.326 29.294 29.700 -0.133 0.000 0.755 169 E HN 0.435 nan 8.360 nan 0.000 0.453 170 L N 1.009 122.239 121.223 0.012 0.000 2.046 170 L HA -0.169 4.158 4.340 -0.022 0.000 0.208 170 L C 2.186 179.021 176.870 -0.058 0.000 1.077 170 L CA 1.414 56.211 54.840 -0.072 0.000 0.747 170 L CB -0.318 41.658 42.059 -0.138 0.000 0.896 170 L HN -0.061 nan 8.230 nan 0.000 0.432 171 V N -0.469 119.441 119.914 -0.007 0.000 2.261 171 V HA -0.315 3.792 4.120 -0.022 0.000 0.246 171 V C 2.329 178.488 176.094 0.108 0.000 1.047 171 V CA 2.237 64.549 62.300 0.018 0.000 1.015 171 V CB -0.969 30.872 31.823 0.029 0.000 0.642 171 V HN 0.581 nan 8.190 nan 0.000 0.446 172 F N 1.954 121.941 119.950 0.062 0.000 2.134 172 F HA -0.022 4.508 4.527 0.004 0.000 0.299 172 F C 2.157 178.071 175.800 0.189 0.000 1.097 172 F CA 1.674 59.769 58.000 0.159 0.000 1.264 172 F CB -0.901 38.237 39.000 0.230 0.000 1.001 172 F HN 0.118 nan 8.300 nan 0.000 0.479 173 G N 0.019 108.896 108.800 0.128 0.000 2.459 173 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.217 173 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.217 173 G C 1.853 176.603 174.900 -0.250 0.000 1.183 173 G CA 1.024 46.073 45.100 -0.086 0.000 0.776 173 G HN 0.635 nan 8.290 nan 0.000 0.552 174 A N 0.696 123.397 122.820 -0.198 0.000 1.908 174 A HA -0.059 4.248 4.320 -0.022 0.000 0.218 174 A C 2.314 179.866 177.584 -0.053 0.000 1.181 174 A CA 2.148 54.072 52.037 -0.188 0.000 0.627 174 A CB -0.389 18.539 19.000 -0.119 0.000 0.818 174 A HN 0.407 nan 8.150 nan 0.000 0.445 175 K N -0.816 119.595 120.400 0.018 0.000 2.026 175 K HA -0.146 4.161 4.320 -0.022 0.000 0.208 175 K C 2.360 179.032 176.600 0.120 0.000 1.048 175 K CA 1.431 57.838 56.287 0.200 0.000 0.929 175 K CB -0.161 32.480 32.500 0.235 0.000 0.713 175 K HN 0.405 nan 8.250 nan 0.000 0.439 176 Q N 0.129 119.817 119.800 -0.186 0.000 2.124 176 Q HA -0.128 4.199 4.340 -0.022 0.000 0.202 176 Q C 2.199 178.025 176.000 -0.290 0.000 0.977 176 Q CA 1.597 57.190 55.803 -0.350 0.000 0.850 176 Q CB -0.349 28.097 28.738 -0.486 0.000 0.901 176 Q HN 0.341 nan 8.270 nan 0.000 0.429 177 A N 0.314 122.944 122.820 -0.316 0.000 1.908 177 A HA -0.195 4.112 4.320 -0.022 0.000 0.218 177 A C 1.817 179.354 177.584 -0.078 0.000 1.181 177 A CA 1.512 53.262 52.037 -0.478 0.000 0.627 177 A CB -0.981 17.358 19.000 -1.102 0.000 0.818 177 A HN 0.557 nan 8.150 nan 0.000 0.445 178 W N 0.879 122.176 121.300 -0.005 0.000 2.381 178 W HA -0.086 4.561 4.660 -0.022 0.000 0.301 178 W C 2.289 178.767 176.519 -0.069 0.000 1.205 178 W CA 1.376 58.789 57.345 0.113 0.000 1.285 178 W CB -0.619 28.900 29.460 0.097 0.000 1.133 178 W HN 0.366 nan 8.180 nan 0.000 0.521 179 R N 0.409 120.844 120.500 -0.109 0.000 2.127 179 R HA -0.171 4.156 4.340 -0.022 0.000 0.238 179 R C 1.350 177.449 176.300 -0.334 0.000 1.134 179 R CA 1.767 57.562 56.100 -0.508 0.000 0.975 179 R CB -0.520 29.173 30.300 -1.012 0.000 0.865 179 R HN 0.092 nan 8.270 nan 0.000 0.447 180 N N 0.277 118.822 118.700 -0.258 0.000 2.336 180 N HA 0.038 4.764 4.740 -0.022 0.000 0.189 180 N C -0.409 174.981 175.510 -0.200 0.000 1.113 180 N CA 0.530 53.420 53.050 -0.265 0.000 0.858 180 N CB 0.640 38.925 38.487 -0.337 0.000 0.970 180 N HN 0.152 nan 8.380 nan 0.000 0.471 181 A N 2.122 124.900 122.820 -0.070 0.000 2.473 181 A HA 0.234 4.541 4.320 -0.022 0.000 0.282 181 A C -1.253 176.293 177.584 -0.063 0.000 1.163 181 A CA -0.883 51.129 52.037 -0.043 0.000 0.827 181 A CB 0.328 19.361 19.000 0.056 0.000 1.098 181 A HN 0.003 nan 8.150 nan 0.000 0.515 182 P HA -0.105 nan 4.420 nan 0.000 0.218 182 P C 0.960 178.204 177.300 -0.093 0.000 1.149 182 P CA 1.117 64.153 63.100 -0.107 0.000 0.817 182 P CB 0.162 31.777 31.700 -0.142 0.000 0.785 183 R N -1.917 118.489 120.500 -0.158 0.000 2.356 183 R HA 0.178 4.505 4.340 -0.022 0.000 0.234 183 R C 0.034 176.330 176.300 -0.007 0.000 0.929 183 R CA -0.139 55.883 56.100 -0.131 0.000 1.084 183 R CB -0.489 29.513 30.300 -0.497 0.000 1.105 183 R HN 0.158 nan 8.270 nan 0.000 0.515 184 C N 0.710 119.995 119.300 -0.025 0.000 2.239 184 C HA 0.231 4.678 4.460 -0.022 0.000 0.323 184 C C 1.815 176.769 174.990 -0.060 0.000 1.205 184 C CA -0.713 58.317 59.018 0.020 0.000 1.584 184 C CB 0.342 28.158 27.740 0.126 0.000 2.201 184 C HN 0.330 nan 8.230 nan 0.000 0.475 185 V N 5.825 125.650 119.914 -0.147 0.000 3.380 185 V HA 0.181 4.288 4.120 -0.022 0.000 0.268 185 V C 1.683 177.811 176.094 0.058 0.000 1.168 185 V CA 2.177 64.302 62.300 -0.293 0.000 1.156 185 V CB -0.220 31.448 31.823 -0.258 0.000 0.785 185 V HN 1.042 nan 8.190 nan 0.000 0.487 186 G N -0.623 108.238 108.800 0.102 0.000 3.707 186 G HA2 0.123 4.070 3.960 -0.022 0.000 0.286 186 G HA3 0.123 4.070 3.960 -0.022 0.000 0.286 186 G C 1.076 176.039 174.900 0.107 0.000 1.112 186 G CA -0.412 44.767 45.100 0.133 0.000 0.861 186 G HN 0.422 nan 8.290 nan 0.000 0.534 187 R N -0.299 120.186 120.500 -0.026 0.000 2.339 187 R HA 0.075 4.402 4.340 -0.022 0.000 0.199 187 R C 2.012 177.915 176.300 -0.660 0.000 1.018 187 R CA -0.041 55.770 56.100 -0.482 0.000 1.036 187 R CB -0.058 29.913 30.300 -0.549 0.000 0.899 187 R HN 0.411 nan 8.270 nan 0.000 0.473 188 I N 1.107 121.457 120.570 -0.366 0.000 2.423 188 I HA -0.253 3.904 4.170 -0.022 0.000 0.254 188 I C 1.412 177.429 176.117 -0.166 0.000 1.151 188 I CA 1.666 62.874 61.300 -0.152 0.000 1.421 188 I CB 0.089 38.101 38.000 0.019 0.000 1.079 188 I HN 0.089 nan 8.210 nan 0.000 0.431 189 Q N 0.047 119.691 119.800 -0.260 0.000 2.320 189 Q HA -0.054 4.273 4.340 -0.022 0.000 0.201 189 Q C 1.665 177.192 176.000 -0.788 0.000 0.910 189 Q CA 0.308 55.935 55.803 -0.293 0.000 0.946 189 Q CB -0.410 28.343 28.738 0.025 0.000 1.062 189 Q HN 0.824 nan 8.270 nan 0.000 0.503 190 W N 0.026 120.551 121.300 -1.292 0.000 2.313 190 W HA -0.163 4.480 4.660 -0.029 0.000 0.293 190 W C 1.151 177.347 176.519 -0.537 0.000 1.216 190 W CA 1.288 57.740 57.345 -1.487 0.000 1.223 190 W CB -1.281 27.541 29.460 -1.063 0.000 1.138 190 W HN 0.081 nan 8.180 nan 0.000 0.535 191 G N 1.382 109.465 108.800 -1.195 0.000 2.464 191 G HA2 -0.133 3.813 3.960 -0.022 0.000 0.217 191 G HA3 -0.133 3.813 3.960 -0.022 0.000 0.217 191 G C 0.836 175.518 174.900 -0.363 0.000 1.138 191 G CA -0.025 44.497 45.100 -0.962 0.000 0.793 191 G HN 0.190 nan 8.290 nan 0.000 0.539 192 K N 0.448 120.718 120.400 -0.216 0.000 2.244 192 K HA 0.462 4.769 4.320 -0.022 0.000 0.263 192 K C -1.509 175.194 176.600 0.173 0.000 1.103 192 K CA -0.378 55.903 56.287 -0.010 0.000 0.966 192 K CB 1.177 33.697 32.500 0.035 0.000 1.429 192 K HN 0.132 nan 8.250 nan 0.000 0.434 193 L N 1.914 123.227 121.223 0.150 0.000 2.516 193 L HA 0.216 4.543 4.340 -0.022 0.000 0.267 193 L C -1.192 175.696 176.870 0.029 0.000 0.957 193 L CA -0.549 54.407 54.840 0.192 0.000 0.860 193 L CB 1.986 44.248 42.059 0.338 0.000 1.265 193 L HN 0.333 nan 8.230 nan 0.000 0.403 194 Q N 2.993 122.770 119.800 -0.039 0.000 2.286 194 Q HA 0.598 4.924 4.340 -0.022 0.000 0.257 194 Q C -1.592 174.137 176.000 -0.453 0.000 0.941 194 Q CA -0.060 55.572 55.803 -0.285 0.000 0.912 194 Q CB 1.446 29.946 28.738 -0.397 0.000 1.192 194 Q HN 0.533 nan 8.270 nan 0.000 0.410 195 V N 5.853 125.462 119.914 -0.507 0.000 2.448 195 V HA 0.470 4.577 4.120 -0.022 0.000 0.295 195 V C -0.721 175.034 176.094 -0.564 0.000 1.025 195 V CA -0.585 61.461 62.300 -0.424 0.000 0.859 195 V CB 0.951 32.643 31.823 -0.218 0.000 0.988 195 V HN 0.709 nan 8.190 nan 0.000 0.431 196 F N 2.418 122.244 119.950 -0.207 0.000 2.415 196 F HA 0.406 4.921 4.527 -0.019 0.000 0.348 196 F C 0.392 176.022 175.800 -0.283 0.000 1.119 196 F CA -0.491 57.374 58.000 -0.225 0.000 1.069 196 F CB 1.469 40.341 39.000 -0.213 0.000 1.124 196 F HN 0.424 nan 8.300 nan 0.000 0.472 197 D N 3.376 123.740 120.400 -0.060 0.000 2.411 197 D HA 0.354 4.981 4.640 -0.022 0.000 0.225 197 D C 0.017 176.147 176.300 -0.284 0.000 1.156 197 D CA 0.008 53.906 54.000 -0.171 0.000 0.874 197 D CB 1.293 42.035 40.800 -0.096 0.000 1.034 197 D HN 0.601 nan 8.370 nan 0.000 0.502 198 A N 4.481 126.954 122.820 -0.578 0.000 2.630 198 A HA 0.157 4.464 4.320 -0.022 0.000 0.290 198 A C 1.563 178.845 177.584 -0.504 0.000 1.267 198 A CA -0.383 51.063 52.037 -0.986 0.000 0.950 198 A CB -0.015 17.807 19.000 -1.964 0.000 1.144 198 A HN 0.528 nan 8.150 nan 0.000 0.527 199 R N 0.291 120.639 120.500 -0.252 0.000 2.357 199 R HA -0.045 4.282 4.340 -0.022 0.000 0.202 199 R C 0.001 176.286 176.300 -0.025 0.000 1.047 199 R CA 0.943 56.989 56.100 -0.090 0.000 1.034 199 R CB 0.093 30.387 30.300 -0.010 0.000 0.875 199 R HN 0.428 nan 8.270 nan 0.000 0.473 200 D N -0.433 119.960 120.400 -0.012 0.000 2.349 200 D HA -0.017 4.610 4.640 -0.022 0.000 0.214 200 D C 0.215 176.589 176.300 0.123 0.000 1.063 200 D CA 0.072 54.115 54.000 0.072 0.000 0.847 200 D CB 0.003 40.862 40.800 0.098 0.000 0.933 200 D HN 0.094 nan 8.370 nan 0.000 0.513 201 C N 1.627 120.981 119.300 0.090 0.000 2.634 201 C HA 0.103 4.550 4.460 -0.022 0.000 0.418 201 C C 1.607 176.722 174.990 0.207 0.000 1.373 201 C CA 0.032 59.150 59.018 0.167 0.000 1.756 201 C CB -0.452 27.346 27.740 0.096 0.000 2.589 201 C HN 0.266 nan 8.230 nan 0.000 0.602 202 R N 2.495 123.167 120.500 0.287 0.000 2.509 202 R HA 0.196 4.523 4.340 -0.022 0.000 0.297 202 R C 0.140 176.641 176.300 0.336 0.000 0.951 202 R CA 0.269 56.572 56.100 0.338 0.000 1.103 202 R CB 0.326 30.747 30.300 0.203 0.000 1.283 202 R HN 0.834 nan 8.270 nan 0.000 0.534 203 S N -2.076 113.827 115.700 0.338 0.000 2.588 203 S HA 0.487 4.944 4.470 -0.022 0.000 0.269 203 S C 0.468 175.215 174.600 0.244 0.000 1.157 203 S CA -0.406 57.947 58.200 0.254 0.000 0.824 203 S CB 1.541 64.838 63.200 0.163 0.000 1.126 203 S HN -0.031 nan 8.310 nan 0.000 0.464 204 A N 0.846 123.780 122.820 0.191 0.000 1.908 204 A HA -0.115 4.192 4.320 -0.022 0.000 0.218 204 A C 2.139 179.706 177.584 -0.028 0.000 1.181 204 A CA 2.383 54.511 52.037 0.152 0.000 0.627 204 A CB -1.337 17.827 19.000 0.273 0.000 0.818 204 A HN 0.923 nan 8.150 nan 0.000 0.445 205 Q N 0.127 119.979 119.800 0.087 0.000 2.061 205 Q HA -0.199 4.128 4.340 -0.022 0.000 0.204 205 Q C 1.835 177.806 176.000 -0.047 0.000 0.984 205 Q CA 2.377 58.170 55.803 -0.017 0.000 0.846 205 Q CB -0.349 28.490 28.738 0.168 0.000 0.902 205 Q HN 0.771 nan 8.270 nan 0.000 0.421 206 E N -0.484 119.744 120.200 0.046 0.000 2.152 206 E HA -0.156 4.181 4.350 -0.022 0.000 0.192 206 E C 1.940 178.630 176.600 0.150 0.000 0.983 206 E CA 1.032 57.470 56.400 0.063 0.000 0.818 206 E CB -0.208 29.569 29.700 0.129 0.000 0.758 206 E HN 0.450 nan 8.360 nan 0.000 0.467 207 M N 0.303 119.996 119.600 0.155 0.000 2.213 207 M HA -0.163 4.304 4.480 -0.022 0.000 0.263 207 M C 1.979 178.364 176.300 0.143 0.000 1.062 207 M CA 1.203 56.608 55.300 0.174 0.000 1.105 207 M CB -0.007 32.527 32.600 -0.110 0.000 1.385 207 M HN 0.096 nan 8.290 nan 0.000 0.417 208 F N 0.575 120.353 119.950 -0.288 0.000 2.146 208 F HA -0.123 4.391 4.527 -0.022 0.000 0.298 208 F C 2.056 177.741 175.800 -0.192 0.000 1.096 208 F CA 1.885 59.647 58.000 -0.396 0.000 1.275 208 F CB -0.937 37.478 39.000 -0.974 0.000 1.008 208 F HN 0.067 nan 8.300 nan 0.000 0.480 209 T N -0.359 114.018 114.554 -0.296 0.000 2.746 209 T HA -0.238 4.099 4.350 -0.022 0.000 0.267 209 T C 1.813 176.332 174.700 -0.302 0.000 1.039 209 T CA 1.912 63.776 62.100 -0.393 0.000 1.142 209 T CB -0.797 67.883 68.868 -0.314 0.000 0.866 209 T HN 0.355 nan 8.240 nan 0.000 0.444 210 Y N 0.897 121.113 120.300 -0.139 0.000 2.128 210 Y HA -0.098 4.439 4.550 -0.022 0.000 0.284 210 Y C 2.313 178.130 175.900 -0.138 0.000 1.154 210 Y CA 0.900 58.918 58.100 -0.136 0.000 1.149 210 Y CB -0.341 38.109 38.460 -0.017 0.000 0.976 210 Y HN 0.155 nan 8.280 nan 0.000 0.505 211 I N -1.318 119.330 120.570 0.130 0.000 2.179 211 I HA -0.379 3.778 4.170 -0.022 0.000 0.242 211 I C 2.378 178.463 176.117 -0.054 0.000 1.088 211 I CA 1.112 62.446 61.300 0.057 0.000 1.357 211 I CB -0.598 37.456 38.000 0.089 0.000 1.051 211 I HN 0.313 nan 8.210 nan 0.000 0.409 212 C N 0.829 119.992 119.300 -0.227 0.000 2.413 212 C HA -0.157 4.290 4.460 -0.022 0.000 0.277 212 C C 2.614 177.511 174.990 -0.155 0.000 1.265 212 C CA 0.960 59.826 59.018 -0.253 0.000 1.752 212 C CB -1.498 25.950 27.740 -0.487 0.000 1.998 212 C HN 0.552 nan 8.230 nan 0.000 0.489 213 N N -0.217 118.367 118.700 -0.193 0.000 2.188 213 N HA -0.119 4.608 4.740 -0.022 0.000 0.184 213 N C 1.419 176.827 175.510 -0.170 0.000 1.018 213 N CA 1.336 54.260 53.050 -0.209 0.000 0.858 213 N CB -0.759 37.531 38.487 -0.328 0.000 0.989 213 N HN 0.751 nan 8.380 nan 0.000 0.426 214 H N 0.538 119.447 119.070 -0.269 0.000 2.293 214 H HA 0.055 4.598 4.556 -0.022 0.000 0.300 214 H C 2.057 177.430 175.328 0.075 0.000 1.082 214 H CA 1.680 57.664 56.048 -0.108 0.000 1.308 214 H CB -0.104 29.626 29.762 -0.052 0.000 1.375 214 H HN 0.076 nan 8.280 nan 0.000 0.495 215 I N 0.567 121.289 120.570 0.253 0.000 2.208 215 I HA -0.291 3.866 4.170 -0.022 0.000 0.245 215 I C 2.661 178.856 176.117 0.130 0.000 1.097 215 I CA 1.592 62.999 61.300 0.180 0.000 1.363 215 I CB -0.307 37.732 38.000 0.066 0.000 1.051 215 I HN 0.321 nan 8.210 nan 0.000 0.413 216 K N 0.272 120.721 120.400 0.081 0.000 2.057 216 K HA -0.254 4.053 4.320 -0.022 0.000 0.207 216 K C 2.377 179.039 176.600 0.103 0.000 1.049 216 K CA 1.686 58.011 56.287 0.062 0.000 0.931 216 K CB -0.250 32.263 32.500 0.021 0.000 0.714 216 K HN 0.256 nan 8.250 nan 0.000 0.440 217 Y N 0.691 121.010 120.300 0.031 0.000 2.133 217 Y HA -0.178 4.359 4.550 -0.022 0.000 0.287 217 Y C 2.023 177.973 175.900 0.083 0.000 1.134 217 Y CA 1.782 59.927 58.100 0.076 0.000 1.133 217 Y CB -0.457 38.107 38.460 0.174 0.000 0.987 217 Y HN 0.131 nan 8.280 nan 0.000 0.502 218 A N -0.508 122.434 122.820 0.203 0.000 1.908 218 A HA -0.192 4.115 4.320 -0.022 0.000 0.218 218 A C 2.191 179.815 177.584 0.067 0.000 1.181 218 A CA 2.361 54.478 52.037 0.134 0.000 0.627 218 A CB -1.366 17.785 19.000 0.252 0.000 0.818 218 A HN 0.543 nan 8.150 nan 0.000 0.445 219 T N -0.246 114.356 114.554 0.080 0.000 2.777 219 T HA -0.105 4.232 4.350 -0.022 0.000 0.266 219 T C 1.107 175.811 174.700 0.007 0.000 1.040 219 T CA 1.185 63.326 62.100 0.067 0.000 1.141 219 T CB -0.403 68.508 68.868 0.072 0.000 0.868 219 T HN 0.616 nan 8.240 nan 0.000 0.444 220 N N 1.021 119.694 118.700 -0.044 0.000 2.708 220 N HA -0.257 4.470 4.740 -0.022 0.000 0.251 220 N C 0.068 175.551 175.510 -0.045 0.000 1.017 220 N CA 0.700 53.701 53.050 -0.082 0.000 0.742 220 N CB -1.172 37.225 38.487 -0.151 0.000 0.943 220 N HN 0.554 nan 8.380 nan 0.000 0.539 221 R N -3.154 117.335 120.500 -0.020 0.000 4.000 221 R HA -0.240 4.087 4.340 -0.022 0.000 0.348 221 R C 1.298 177.587 176.300 -0.018 0.000 1.204 221 R CA 1.448 57.538 56.100 -0.016 0.000 0.987 221 R CB -1.814 28.473 30.300 -0.022 0.000 1.446 221 R HN 0.830 nan 8.270 nan 0.000 0.555 222 G N -0.692 108.102 108.800 -0.010 0.000 2.705 222 G HA2 -0.237 3.710 3.960 -0.022 0.000 0.193 222 G HA3 -0.237 3.710 3.960 -0.022 0.000 0.193 222 G C -0.265 174.622 174.900 -0.021 0.000 1.015 222 G CA -0.111 44.983 45.100 -0.010 0.000 0.743 222 G HN 0.215 nan 8.290 nan 0.000 0.476 223 N N 2.382 121.054 118.700 -0.047 0.000 3.034 223 N HA 0.382 5.109 4.740 -0.022 0.000 0.265 223 N C 0.777 176.245 175.510 -0.069 0.000 1.166 223 N CA -0.270 52.730 53.050 -0.083 0.000 1.081 223 N CB -0.449 37.984 38.487 -0.090 0.000 1.378 223 N HN 0.379 nan 8.380 nan 0.000 0.520 224 L N 1.958 123.168 121.223 -0.022 0.000 2.543 224 L HA 0.086 4.413 4.340 -0.022 0.000 0.285 224 L C 0.740 177.711 176.870 0.168 0.000 1.236 224 L CA 0.554 55.456 54.840 0.104 0.000 0.871 224 L CB 0.175 42.394 42.059 0.267 0.000 1.121 224 L HN 0.286 nan 8.230 nan 0.000 0.501 225 R N 1.443 122.059 120.500 0.195 0.000 2.575 225 R HA 0.324 4.651 4.340 -0.022 0.000 0.293 225 R C -0.722 175.738 176.300 0.267 0.000 0.983 225 R CA -0.668 55.570 56.100 0.231 0.000 0.887 225 R CB 2.118 32.388 30.300 -0.049 0.000 1.184 225 R HN 0.557 nan 8.270 nan 0.000 0.445 226 S N 1.495 117.363 115.700 0.280 0.000 2.537 226 S HA 0.405 4.862 4.470 -0.022 0.000 0.286 226 S C -0.242 174.420 174.600 0.103 0.000 1.299 226 S CA -0.109 58.144 58.200 0.088 0.000 1.067 226 S CB 1.028 64.243 63.200 0.025 0.000 0.864 226 S HN 0.682 nan 8.310 nan 0.000 0.494 227 A N 2.933 125.781 122.820 0.047 0.000 2.606 227 A HA 0.849 5.156 4.320 -0.022 0.000 0.293 227 A C -1.207 176.454 177.584 0.128 0.000 1.082 227 A CA -0.683 51.343 52.037 -0.018 0.000 0.685 227 A CB 1.241 20.166 19.000 -0.126 0.000 1.284 227 A HN 0.804 nan 8.150 nan 0.000 0.408 228 I N 0.183 120.829 120.570 0.127 0.000 2.752 228 I HA 0.665 4.822 4.170 -0.022 0.000 0.295 228 I C -1.324 174.948 176.117 0.258 0.000 1.219 228 I CA -0.140 61.348 61.300 0.314 0.000 1.030 228 I CB 2.464 40.570 38.000 0.178 0.000 1.259 228 I HN 0.602 nan 8.210 nan 0.000 0.423 229 T N 6.072 120.775 114.554 0.247 0.000 2.809 229 T HA 0.437 4.774 4.350 -0.022 0.000 0.284 229 T C -0.828 173.699 174.700 -0.289 0.000 0.992 229 T CA -0.366 61.724 62.100 -0.017 0.000 0.957 229 T CB 1.596 70.419 68.868 -0.074 0.000 0.942 229 T HN 0.263 nan 8.240 nan 0.000 0.439 230 V N 4.983 124.656 119.914 -0.401 0.000 2.333 230 V HA 0.445 4.552 4.120 -0.022 0.000 0.274 230 V C -0.228 175.565 176.094 -0.502 0.000 1.028 230 V CA -0.722 61.335 62.300 -0.406 0.000 0.851 230 V CB -0.154 31.370 31.823 -0.498 0.000 1.000 230 V HN 0.760 nan 8.190 nan 0.000 0.456 231 F N 5.173 125.027 119.950 -0.160 0.000 2.362 231 F HA 0.421 4.936 4.527 -0.020 0.000 0.311 231 F C -1.710 174.041 175.800 -0.082 0.000 1.161 231 F CA -2.273 55.571 58.000 -0.260 0.000 1.085 231 F CB 0.435 39.245 39.000 -0.317 0.000 1.311 231 F HN 0.302 nan 8.300 nan 0.000 0.524 232 P HA -0.058 nan 4.420 nan 0.000 0.261 232 P C -1.045 176.385 177.300 0.217 0.000 1.173 232 P CA 0.090 63.259 63.100 0.115 0.000 0.760 232 P CB 0.190 31.951 31.700 0.102 0.000 0.783 233 Q N 3.579 123.431 119.800 0.086 0.000 2.584 233 Q HA 0.064 4.391 4.340 -0.022 0.000 0.235 233 Q C 0.146 176.066 176.000 -0.134 0.000 1.079 233 Q CA -0.437 55.175 55.803 -0.318 0.000 0.977 233 Q CB 0.672 28.953 28.738 -0.762 0.000 1.293 233 Q HN 0.330 nan 8.270 nan 0.000 0.553 234 R N 0.415 120.793 120.500 -0.203 0.000 2.389 234 R HA 0.332 4.658 4.340 -0.022 0.000 0.295 234 R C -0.919 175.320 176.300 -0.103 0.000 1.075 234 R CA -0.020 56.026 56.100 -0.091 0.000 1.005 234 R CB 0.214 30.459 30.300 -0.091 0.000 0.987 234 R HN 0.842 nan 8.270 nan 0.000 0.452 235 C N 2.377 121.650 119.300 -0.046 0.000 3.241 235 C HA 0.684 5.131 4.460 -0.022 0.000 0.312 235 C C -2.821 172.158 174.990 -0.018 0.000 1.350 235 C CA -2.236 56.759 59.018 -0.039 0.000 1.415 235 C CB 1.223 28.948 27.740 -0.026 0.000 1.770 235 C HN 0.662 nan 8.230 nan 0.000 0.466 236 P HA 0.494 nan 4.420 nan 0.000 0.271 236 P C 0.898 178.198 177.300 0.001 0.000 1.218 236 P CA 1.821 64.918 63.100 -0.005 0.000 0.780 236 P CB 0.529 32.229 31.700 -0.000 0.000 0.901 237 G N 1.035 109.835 108.800 0.000 0.000 2.175 237 G HA2 -0.184 3.763 3.960 -0.022 0.000 0.244 237 G HA3 -0.184 3.763 3.960 -0.022 0.000 0.244 237 G C 0.046 174.946 174.900 -0.001 0.000 0.982 237 G CA 0.180 45.282 45.100 0.003 0.000 0.641 237 G HN 0.894 nan 8.290 nan 0.000 0.527 238 R N -1.266 119.230 120.500 -0.006 0.000 2.728 238 R HA 0.598 4.925 4.340 -0.022 0.000 0.274 238 R C 0.405 176.690 176.300 -0.026 0.000 1.032 238 R CA -0.345 55.745 56.100 -0.017 0.000 0.866 238 R CB 0.035 30.325 30.300 -0.017 0.000 1.263 238 R HN 0.975 nan 8.270 nan 0.000 0.475 239 G N 0.220 108.993 108.800 -0.045 0.000 2.653 239 G HA2 0.284 4.231 3.960 -0.022 0.000 0.265 239 G HA3 0.284 4.231 3.960 -0.022 0.000 0.265 239 G C -0.807 174.056 174.900 -0.061 0.000 1.237 239 G CA -0.468 44.604 45.100 -0.047 0.000 0.946 239 G HN 0.607 nan 8.290 nan 0.000 0.522 240 D N -0.991 119.388 120.400 -0.036 0.000 2.332 240 D HA 0.354 4.981 4.640 -0.022 0.000 0.252 240 D C -0.559 175.729 176.300 -0.019 0.000 1.050 240 D CA -0.049 53.958 54.000 0.011 0.000 0.970 240 D CB 1.437 42.266 40.800 0.048 0.000 1.141 240 D HN 0.097 nan 8.370 nan 0.000 0.485 241 F N 0.902 120.877 119.950 0.041 0.000 2.412 241 F HA 0.313 4.827 4.527 -0.021 0.000 0.348 241 F C 1.020 176.841 175.800 0.034 0.000 1.102 241 F CA 0.066 58.076 58.000 0.017 0.000 1.196 241 F CB 0.760 39.756 39.000 -0.007 0.000 1.144 241 F HN -0.177 nan 8.300 nan 0.000 0.541 242 R N 3.492 124.128 120.500 0.227 0.000 2.707 242 R HA 0.528 4.855 4.340 -0.022 0.000 0.272 242 R C -1.432 175.015 176.300 0.245 0.000 1.011 242 R CA -0.868 55.368 56.100 0.227 0.000 0.893 242 R CB 2.005 32.459 30.300 0.257 0.000 1.233 242 R HN 0.620 nan 8.270 nan 0.000 0.464 243 I N 1.929 122.639 120.570 0.233 0.000 2.405 243 I HA 0.168 4.325 4.170 -0.022 0.000 0.280 243 I C 0.369 176.699 176.117 0.354 0.000 1.027 243 I CA -0.486 60.945 61.300 0.218 0.000 1.161 243 I CB 1.163 39.224 38.000 0.101 0.000 1.300 243 I HN 0.519 nan 8.210 nan 0.000 0.463 244 W N 3.199 124.552 121.300 0.089 0.000 2.350 244 W HA -0.126 4.520 4.660 -0.022 0.000 0.289 244 W C 0.959 177.592 176.519 0.190 0.000 1.215 244 W CA 0.162 57.636 57.345 0.214 0.000 1.236 244 W CB -0.983 28.554 29.460 0.129 0.000 1.130 244 W HN 0.400 nan 8.180 nan 0.000 0.541 245 N N 0.162 119.026 118.700 0.273 0.000 2.492 245 N HA 0.017 4.744 4.740 -0.022 0.000 0.260 245 N C 1.334 176.919 175.510 0.125 0.000 1.215 245 N CA 0.840 53.974 53.050 0.139 0.000 0.923 245 N CB 0.806 39.310 38.487 0.029 0.000 1.092 245 N HN -0.080 nan 8.380 nan 0.000 0.448 246 S N 1.075 116.846 115.700 0.118 0.000 2.453 246 S HA -0.041 4.416 4.470 -0.022 0.000 0.231 246 S C 0.360 174.973 174.600 0.021 0.000 1.005 246 S CA 0.685 58.947 58.200 0.103 0.000 0.949 246 S CB 0.097 63.385 63.200 0.147 0.000 0.774 246 S HN 0.666 nan 8.310 nan 0.000 0.510 247 Q N -0.917 118.871 119.800 -0.021 0.000 2.418 247 Q HA 0.498 4.825 4.340 -0.022 0.000 0.282 247 Q C 0.164 176.078 176.000 -0.144 0.000 1.044 247 Q CA -0.564 55.177 55.803 -0.103 0.000 0.813 247 Q CB 1.885 30.576 28.738 -0.079 0.000 1.428 247 Q HN 0.111 nan 8.270 nan 0.000 0.402 248 L N 0.081 121.191 121.223 -0.188 0.000 2.131 248 L HA -0.001 4.326 4.340 -0.022 0.000 0.210 248 L C 0.360 177.090 176.870 -0.233 0.000 1.092 248 L CA 0.924 55.660 54.840 -0.174 0.000 0.759 248 L CB 0.054 42.009 42.059 -0.173 0.000 0.903 248 L HN 0.257 nan 8.230 nan 0.000 0.435 249 V N 0.541 120.221 119.914 -0.391 0.000 2.443 249 V HA 0.469 4.576 4.120 -0.022 0.000 0.293 249 V C -0.293 175.279 176.094 -0.869 0.000 1.021 249 V CA -0.615 61.310 62.300 -0.625 0.000 0.848 249 V CB 1.750 33.093 31.823 -0.799 0.000 0.998 249 V HN 0.215 nan 8.190 nan 0.000 0.424 250 R N 2.831 122.984 120.500 -0.577 0.000 2.680 250 R HA 0.510 4.837 4.340 -0.022 0.000 0.269 250 R C -1.717 174.427 176.300 -0.261 0.000 1.026 250 R CA -0.898 54.965 56.100 -0.395 0.000 0.889 250 R CB 2.602 32.830 30.300 -0.119 0.000 1.241 250 R HN 0.628 nan 8.270 nan 0.000 0.463 251 Y N 0.440 120.762 120.300 0.037 0.000 2.310 251 Y HA 0.418 4.955 4.550 -0.021 0.000 0.326 251 Y C 0.984 176.870 175.900 -0.024 0.000 1.151 251 Y CA -0.813 57.314 58.100 0.044 0.000 1.195 251 Y CB 1.356 39.905 38.460 0.147 0.000 1.210 251 Y HN 0.628 nan 8.280 nan 0.000 0.483 252 A N 1.757 124.629 122.820 0.086 0.000 2.406 252 A HA 0.509 4.816 4.320 -0.022 0.000 0.243 252 A C 0.518 177.877 177.584 -0.376 0.000 1.082 252 A CA 0.244 52.165 52.037 -0.193 0.000 0.786 252 A CB -0.204 18.614 19.000 -0.303 0.000 1.029 252 A HN 0.923 nan 8.150 nan 0.000 0.495 253 G N 0.441 108.982 108.800 -0.433 0.000 2.728 253 G HA2 0.539 4.486 3.960 -0.022 0.000 0.296 253 G HA3 0.539 4.486 3.960 -0.022 0.000 0.296 253 G C -1.171 173.543 174.900 -0.311 0.000 1.401 253 G CA -0.245 44.661 45.100 -0.324 0.000 1.007 253 G HN 0.487 nan 8.290 nan 0.000 0.527 254 Y N 1.436 121.750 120.300 0.023 0.000 2.341 254 Y HA 0.411 4.948 4.550 -0.022 0.000 0.340 254 Y C 1.115 177.015 175.900 -0.000 0.000 0.997 254 Y CA -1.024 57.087 58.100 0.017 0.000 1.149 254 Y CB 1.247 39.711 38.460 0.007 0.000 1.171 254 Y HN 0.289 nan 8.280 nan 0.000 0.494 255 R N 3.752 124.335 120.500 0.139 0.000 2.291 255 R HA 0.106 4.433 4.340 -0.022 0.000 0.333 255 R C -0.091 176.251 176.300 0.070 0.000 1.082 255 R CA -0.368 55.778 56.100 0.078 0.000 0.948 255 R CB 0.367 30.701 30.300 0.056 0.000 1.009 255 R HN 0.647 nan 8.270 nan 0.000 0.460 256 Q N 1.546 121.379 119.800 0.055 0.000 2.396 256 Q HA -0.006 4.321 4.340 -0.022 0.000 0.221 256 Q C 0.122 176.135 176.000 0.021 0.000 1.025 256 Q CA -0.166 55.657 55.803 0.034 0.000 0.946 256 Q CB 0.645 29.399 28.738 0.027 0.000 1.224 256 Q HN 0.279 nan 8.270 nan 0.000 0.539 257 Q N 2.191 121.996 119.800 0.010 0.000 2.835 257 Q HA 0.094 4.421 4.340 -0.022 0.000 0.235 257 Q C -1.129 174.874 176.000 0.005 0.000 1.313 257 Q CA 0.150 55.957 55.803 0.006 0.000 1.053 257 Q CB -0.508 28.230 28.738 -0.001 0.000 1.443 257 Q HN 0.629 nan 8.270 nan 0.000 0.576 258 D N 0.436 120.841 120.400 0.009 0.000 3.603 258 D HA 0.032 4.659 4.640 -0.022 0.000 0.284 258 D C 0.779 177.086 176.300 0.011 0.000 1.200 258 D CA 0.479 54.484 54.000 0.008 0.000 0.850 258 D CB -0.844 39.959 40.800 0.006 0.000 1.770 258 D HN 0.485 nan 8.370 nan 0.000 0.383 259 G N 0.945 109.753 108.800 0.014 0.000 2.267 259 G HA2 -0.322 3.625 3.960 -0.022 0.000 0.257 259 G HA3 -0.322 3.625 3.960 -0.022 0.000 0.257 259 G C 0.524 175.435 174.900 0.017 0.000 0.998 259 G CA 0.876 45.985 45.100 0.016 0.000 0.620 259 G HN 1.304 nan 8.290 nan 0.000 0.529 260 S N -0.713 114.996 115.700 0.016 0.000 2.614 260 S HA 0.688 5.145 4.470 -0.022 0.000 0.265 260 S C -0.056 174.553 174.600 0.016 0.000 1.303 260 S CA 0.051 58.260 58.200 0.015 0.000 1.000 260 S CB 2.351 65.559 63.200 0.014 0.000 0.935 260 S HN 1.140 nan 8.310 nan 0.000 0.551 261 V N 1.772 121.689 119.914 0.005 0.000 2.531 261 V HA 0.496 4.603 4.120 -0.022 0.000 0.301 261 V C 0.062 176.146 176.094 -0.017 0.000 1.034 261 V CA -0.808 61.491 62.300 -0.002 0.000 0.865 261 V CB 1.565 33.369 31.823 -0.030 0.000 0.995 261 V HN 0.970 nan 8.190 nan 0.000 0.424 262 R N 3.399 123.917 120.500 0.031 0.000 2.202 262 R HA 0.644 4.970 4.340 -0.022 0.000 0.334 262 R C 0.542 176.834 176.300 -0.014 0.000 1.036 262 R CA 0.961 57.087 56.100 0.043 0.000 0.878 262 R CB 0.688 31.068 30.300 0.133 0.000 1.067 262 R HN 1.180 nan 8.270 nan 0.000 0.457 263 G N 3.030 111.752 108.800 -0.130 0.000 2.416 263 G HA2 -0.237 3.710 3.960 -0.022 0.000 0.203 263 G HA3 -0.237 3.710 3.960 -0.022 0.000 0.203 263 G C -1.333 173.238 174.900 -0.549 0.000 1.227 263 G CA -0.258 44.706 45.100 -0.226 0.000 1.041 263 G HN 0.626 nan 8.290 nan 0.000 0.546 264 D N 1.523 121.697 120.400 -0.376 0.000 2.339 264 D HA 0.512 5.139 4.640 -0.022 0.000 0.241 264 D C -1.072 175.112 176.300 -0.194 0.000 1.183 264 D CA -1.805 51.968 54.000 -0.379 0.000 0.859 264 D CB 1.425 42.286 40.800 0.102 0.000 1.067 264 D HN -0.010 nan 8.370 nan 0.000 0.484 265 P HA -0.057 nan 4.420 nan 0.000 0.225 265 P C 0.699 178.000 177.300 0.002 0.000 1.148 265 P CA 0.698 63.752 63.100 -0.076 0.000 0.779 265 P CB 0.316 31.981 31.700 -0.059 0.000 0.780 266 A N -0.843 121.994 122.820 0.029 0.000 2.206 266 A HA -0.026 4.281 4.320 -0.022 0.000 0.211 266 A C 1.408 179.048 177.584 0.093 0.000 1.158 266 A CA 0.951 53.045 52.037 0.094 0.000 0.761 266 A CB -0.674 18.406 19.000 0.133 0.000 0.801 266 A HN 0.115 nan 8.150 nan 0.000 0.473 267 N N -0.584 118.147 118.700 0.052 0.000 2.282 267 N HA 0.140 4.867 4.740 -0.022 0.000 0.240 267 N C 1.002 176.512 175.510 -0.000 0.000 1.182 267 N CA 0.116 53.188 53.050 0.038 0.000 0.874 267 N CB 0.786 39.295 38.487 0.035 0.000 1.126 267 N HN 0.155 nan 8.380 nan 0.000 0.516 268 V N 0.825 120.743 119.914 0.007 0.000 2.343 268 V HA -0.217 3.890 4.120 -0.022 0.000 0.247 268 V C 2.410 178.512 176.094 0.014 0.000 1.051 268 V CA 1.772 64.074 62.300 0.004 0.000 1.036 268 V CB -0.224 31.611 31.823 0.019 0.000 0.654 268 V HN 0.384 nan 8.190 nan 0.000 0.451 269 E N -0.100 120.116 120.200 0.027 0.000 2.031 269 E HA -0.256 4.081 4.350 -0.022 0.000 0.193 269 E C 2.163 178.706 176.600 -0.094 0.000 0.994 269 E CA 1.715 58.114 56.400 -0.001 0.000 0.800 269 E CB -0.193 29.552 29.700 0.076 0.000 0.752 269 E HN 0.455 nan 8.360 nan 0.000 0.447 270 I N 0.891 121.412 120.570 -0.081 0.000 2.361 270 I HA -0.210 3.947 4.170 -0.022 0.000 0.251 270 I C 2.042 178.114 176.117 -0.076 0.000 1.133 270 I CA 1.508 62.728 61.300 -0.132 0.000 1.413 270 I CB -0.362 37.609 38.000 -0.049 0.000 1.073 270 I HN 0.123 nan 8.210 nan 0.000 0.424 271 T N 0.301 114.841 114.554 -0.023 0.000 2.701 271 T HA -0.164 4.173 4.350 -0.022 0.000 0.263 271 T C 1.741 176.524 174.700 0.139 0.000 1.040 271 T CA 1.797 63.931 62.100 0.057 0.000 1.147 271 T CB -0.242 68.633 68.868 0.011 0.000 0.865 271 T HN 0.453 nan 8.240 nan 0.000 0.426 272 E N 0.737 120.984 120.200 0.078 0.000 2.110 272 E HA -0.065 4.272 4.350 -0.022 0.000 0.193 272 E C 2.235 178.880 176.600 0.076 0.000 0.988 272 E CA 0.786 57.237 56.400 0.084 0.000 0.804 272 E CB -0.297 29.430 29.700 0.046 0.000 0.745 272 E HN 0.397 nan 8.360 nan 0.000 0.458 273 L N 0.323 121.553 121.223 0.011 0.000 2.046 273 L HA -0.232 4.095 4.340 -0.022 0.000 0.208 273 L C 2.583 179.539 176.870 0.143 0.000 1.077 273 L CA 0.856 55.723 54.840 0.045 0.000 0.747 273 L CB -0.382 41.596 42.059 -0.136 0.000 0.896 273 L HN 0.321 nan 8.230 nan 0.000 0.432 274 C N -0.149 119.198 119.300 0.078 0.000 2.425 274 C HA -0.154 4.293 4.460 -0.022 0.000 0.277 274 C C 2.700 177.886 174.990 0.327 0.000 1.280 274 C CA 0.431 59.517 59.018 0.113 0.000 1.744 274 C CB -0.721 27.008 27.740 -0.019 0.000 1.989 274 C HN 0.430 nan 8.230 nan 0.000 0.491 275 I N 0.438 121.222 120.570 0.358 0.000 2.202 275 I HA -0.257 3.900 4.170 -0.022 0.000 0.242 275 I C 2.702 178.894 176.117 0.125 0.000 1.091 275 I CA 1.544 62.990 61.300 0.244 0.000 1.368 275 I CB -0.700 37.391 38.000 0.153 0.000 1.058 275 I HN 0.436 nan 8.210 nan 0.000 0.410 276 Q N -0.105 119.754 119.800 0.098 0.000 2.234 276 Q HA -0.199 4.128 4.340 -0.022 0.000 0.206 276 Q C 1.508 177.454 176.000 -0.089 0.000 0.980 276 Q CA 1.057 56.857 55.803 -0.004 0.000 0.869 276 Q CB -0.124 28.599 28.738 -0.025 0.000 0.912 276 Q HN 0.637 nan 8.270 nan 0.000 0.436 277 H N -1.719 117.343 119.070 -0.013 0.000 2.524 277 H HA 0.139 4.683 4.556 -0.022 0.000 0.280 277 H C 1.001 176.305 175.328 -0.040 0.000 1.018 277 H CA 0.746 56.759 56.048 -0.058 0.000 1.165 277 H CB 0.897 30.577 29.762 -0.137 0.000 1.411 277 H HN 0.475 nan 8.280 nan 0.000 0.569 278 G N 0.753 109.598 108.800 0.075 0.000 2.192 278 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.193 278 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.193 278 G C -0.204 174.756 174.900 0.100 0.000 0.999 278 G CA -0.137 44.992 45.100 0.047 0.000 0.659 278 G HN 0.382 nan 8.290 nan 0.000 0.503 279 W N 3.125 124.401 121.300 -0.041 0.000 2.335 279 W HA 0.681 5.329 4.660 -0.021 0.000 0.306 279 W C 0.109 176.619 176.519 -0.015 0.000 1.216 279 W CA -0.116 57.206 57.345 -0.038 0.000 1.237 279 W CB 0.896 30.333 29.460 -0.039 0.000 1.243 279 W HN 0.019 nan 8.180 nan 0.000 0.493 280 T N 9.999 124.221 114.554 -0.554 0.000 2.729 280 T HA 0.202 4.539 4.350 -0.022 0.000 0.296 280 T C -1.911 172.014 174.700 -1.292 0.000 0.928 280 T CA -0.792 60.915 62.100 -0.655 0.000 1.045 280 T CB 0.615 69.274 68.868 -0.348 0.000 0.902 280 T HN 0.299 nan 8.240 nan 0.000 0.500 281 P HA 0.366 nan 4.420 nan 0.000 0.277 281 P C 0.369 177.328 177.300 -0.568 0.000 1.271 281 P CA -0.380 61.913 63.100 -1.345 0.000 0.795 281 P CB 0.873 32.114 31.700 -0.766 0.000 1.101 282 G N 0.270 108.926 108.800 -0.239 0.000 2.641 282 G HA2 0.331 4.278 3.960 -0.022 0.000 0.239 282 G HA3 0.331 4.278 3.960 -0.022 0.000 0.239 282 G C 0.122 174.764 174.900 -0.430 0.000 1.402 282 G CA -0.474 44.533 45.100 -0.154 0.000 1.046 282 G HN 0.698 nan 8.290 nan 0.000 0.565 283 N N -1.058 117.490 118.700 -0.254 0.000 2.381 283 N HA 0.230 4.957 4.740 -0.022 0.000 0.257 283 N C 0.300 175.781 175.510 -0.049 0.000 1.409 283 N CA 0.124 52.973 53.050 -0.335 0.000 0.836 283 N CB 0.395 38.730 38.487 -0.254 0.000 1.384 283 N HN 0.673 nan 8.380 nan 0.000 0.490 284 G N 0.194 109.066 108.800 0.119 0.000 2.531 284 G HA2 0.395 4.342 3.960 -0.022 0.000 0.313 284 G HA3 0.395 4.342 3.960 -0.022 0.000 0.313 284 G C 0.439 175.423 174.900 0.140 0.000 1.238 284 G CA -0.765 44.415 45.100 0.134 0.000 0.994 284 G HN 0.152 nan 8.290 nan 0.000 0.493 285 R N -1.210 119.259 120.500 -0.051 0.000 2.254 285 R HA 0.138 4.465 4.340 -0.022 0.000 0.195 285 R C -0.260 175.582 176.300 -0.764 0.000 0.957 285 R CA 0.577 56.456 56.100 -0.368 0.000 1.024 285 R CB 0.209 30.165 30.300 -0.573 0.000 0.952 285 R HN 0.369 nan 8.270 nan 0.000 0.484 286 F N 0.935 120.818 119.950 -0.111 0.000 2.577 286 F HA 0.279 4.792 4.527 -0.022 0.000 0.342 286 F C -0.690 175.009 175.800 -0.168 0.000 1.479 286 F CA -1.214 56.443 58.000 -0.571 0.000 1.110 286 F CB 0.607 39.134 39.000 -0.788 0.000 1.306 286 F HN -0.285 nan 8.300 nan 0.000 0.554 287 D N 1.537 122.065 120.400 0.214 0.000 2.313 287 D HA 0.231 4.858 4.640 -0.022 0.000 0.239 287 D C 0.094 176.626 176.300 0.388 0.000 1.142 287 D CA 0.025 54.226 54.000 0.336 0.000 0.847 287 D CB 2.222 43.274 40.800 0.420 0.000 1.082 287 D HN -0.046 nan 8.370 nan 0.000 0.480 288 V N 3.924 124.037 119.914 0.331 0.000 2.485 288 V HA -0.010 4.096 4.120 -0.022 0.000 0.287 288 V C 1.004 177.110 176.094 0.019 0.000 1.022 288 V CA -0.223 62.175 62.300 0.164 0.000 1.067 288 V CB 0.165 32.046 31.823 0.097 0.000 0.967 288 V HN 0.354 nan 8.190 nan 0.000 0.479 289 L N 8.396 129.555 121.223 -0.107 0.000 2.426 289 L HA 0.318 4.645 4.340 -0.022 0.000 0.271 289 L C -1.642 174.999 176.870 -0.382 0.000 1.169 289 L CA -1.403 53.248 54.840 -0.315 0.000 0.836 289 L CB 1.047 42.947 42.059 -0.264 0.000 1.112 289 L HN 0.486 nan 8.230 nan 0.000 0.465 290 P HA 0.141 nan 4.420 nan 0.000 0.274 290 P C -0.897 176.196 177.300 -0.345 0.000 1.231 290 P CA -0.420 62.377 63.100 -0.505 0.000 0.790 290 P CB 0.894 32.117 31.700 -0.794 0.000 0.951 291 L N 2.057 123.154 121.223 -0.210 0.000 2.331 291 L HA 0.193 4.520 4.340 -0.022 0.000 0.278 291 L C 0.549 177.329 176.870 -0.151 0.000 1.106 291 L CA -0.740 54.030 54.840 -0.118 0.000 0.824 291 L CB 0.392 42.452 42.059 0.002 0.000 1.142 291 L HN 0.237 nan 8.230 nan 0.000 0.443 292 L N 5.862 126.990 121.223 -0.159 0.000 2.321 292 L HA 0.418 4.745 4.340 -0.022 0.000 0.272 292 L C -0.351 176.377 176.870 -0.237 0.000 1.050 292 L CA -0.003 54.652 54.840 -0.308 0.000 0.893 292 L CB 0.473 42.294 42.059 -0.397 0.000 1.272 292 L HN 0.376 nan 8.230 nan 0.000 0.435 293 L N 3.526 124.677 121.223 -0.120 0.000 2.307 293 L HA 0.543 4.870 4.340 -0.022 0.000 0.282 293 L C -0.003 176.817 176.870 -0.082 0.000 1.051 293 L CA -0.425 54.399 54.840 -0.026 0.000 0.804 293 L CB 1.474 43.582 42.059 0.081 0.000 1.197 293 L HN 0.521 nan 8.230 nan 0.000 0.431 294 Q N 2.413 122.209 119.800 -0.006 0.000 2.310 294 Q HA 0.669 4.996 4.340 -0.022 0.000 0.270 294 Q C -1.245 174.740 176.000 -0.024 0.000 1.025 294 Q CA -0.588 55.215 55.803 -0.001 0.000 0.772 294 Q CB 2.231 31.057 28.738 0.148 0.000 1.253 294 Q HN 0.798 nan 8.270 nan 0.000 0.450 295 A N 4.765 127.510 122.820 -0.124 0.000 2.264 295 A HA 0.668 4.975 4.320 -0.022 0.000 0.304 295 A C -2.434 174.875 177.584 -0.459 0.000 1.100 295 A CA -1.688 50.090 52.037 -0.431 0.000 0.839 295 A CB 0.181 19.062 19.000 -0.198 0.000 1.121 295 A HN 0.636 nan 8.150 nan 0.000 0.496 296 P HA 0.016 nan 4.420 nan 0.000 0.258 296 P C -0.690 176.502 177.300 -0.179 0.000 1.172 296 P CA 0.861 63.733 63.100 -0.380 0.000 0.762 296 P CB 0.058 31.534 31.700 -0.373 0.000 0.764 297 D N 0.303 120.644 120.400 -0.099 0.000 2.811 297 D HA -0.180 4.447 4.640 -0.022 0.000 0.231 297 D C -0.075 176.209 176.300 -0.028 0.000 1.157 297 D CA 1.227 55.203 54.000 -0.041 0.000 0.716 297 D CB -0.519 40.261 40.800 -0.034 0.000 1.077 297 D HN 0.482 nan 8.370 nan 0.000 0.428 298 E N 0.016 120.195 120.200 -0.035 0.000 2.312 298 E HA 0.416 4.753 4.350 -0.022 0.000 0.267 298 E C -2.251 174.349 176.600 -0.001 0.000 0.894 298 E CA -1.623 54.764 56.400 -0.022 0.000 0.773 298 E CB 2.147 31.820 29.700 -0.045 0.000 1.241 298 E HN -0.032 nan 8.360 nan 0.000 0.432 299 P HA 0.182 nan 4.420 nan 0.000 0.275 299 P C -2.412 174.817 177.300 -0.117 0.000 1.228 299 P CA -1.175 61.922 63.100 -0.004 0.000 0.786 299 P CB -0.174 31.535 31.700 0.016 0.000 0.927 300 P HA 0.121 nan 4.420 nan 0.000 0.269 300 P C -0.469 176.579 177.300 -0.420 0.000 1.209 300 P CA 0.382 63.146 63.100 -0.559 0.000 0.776 300 P CB 0.929 31.800 31.700 -1.382 0.000 0.876 301 E N 1.385 121.377 120.200 -0.347 0.000 2.199 301 E HA 0.390 4.727 4.350 -0.022 0.000 0.269 301 E C -0.506 175.751 176.600 -0.572 0.000 0.899 301 E CA -1.071 55.093 56.400 -0.394 0.000 0.772 301 E CB 1.270 30.788 29.700 -0.305 0.000 1.155 301 E HN 0.296 nan 8.360 nan 0.000 0.408 302 L N 2.727 123.564 121.223 -0.642 0.000 2.397 302 L HA 0.390 4.717 4.340 -0.022 0.000 0.271 302 L C -0.500 175.770 176.870 -1.001 0.000 1.148 302 L CA 0.512 54.987 54.840 -0.607 0.000 0.825 302 L CB -0.448 41.389 42.059 -0.369 0.000 1.117 302 L HN 0.592 nan 8.230 nan 0.000 0.456 303 F N 3.284 122.970 119.950 -0.439 0.000 2.607 303 F HA 0.382 4.896 4.527 -0.021 0.000 0.322 303 F C -0.246 175.236 175.800 -0.531 0.000 1.176 303 F CA -0.525 57.059 58.000 -0.694 0.000 0.977 303 F CB 1.511 39.778 39.000 -1.221 0.000 1.242 303 F HN 0.144 nan 8.300 nan 0.000 0.465 304 L N 4.851 125.952 121.223 -0.202 0.000 2.265 304 L HA 0.404 4.731 4.340 -0.022 0.000 0.288 304 L C -0.302 176.652 176.870 0.141 0.000 1.058 304 L CA -0.557 54.254 54.840 -0.049 0.000 0.809 304 L CB 0.901 42.964 42.059 0.006 0.000 1.179 304 L HN 0.512 nan 8.230 nan 0.000 0.429 305 L N 5.858 127.171 121.223 0.150 0.000 2.462 305 L HA 0.161 4.488 4.340 -0.022 0.000 0.272 305 L C -1.879 175.083 176.870 0.153 0.000 1.166 305 L CA -1.629 53.343 54.840 0.219 0.000 0.880 305 L CB 0.201 42.328 42.059 0.114 0.000 1.142 305 L HN 0.326 nan 8.230 nan 0.000 0.473 306 P HA 0.063 nan 4.420 nan 0.000 0.267 306 P C -2.002 175.342 177.300 0.074 0.000 1.209 306 P CA -0.929 62.232 63.100 0.103 0.000 0.763 306 P CB 0.414 32.159 31.700 0.075 0.000 0.816 307 P HA -0.238 nan 4.420 nan 0.000 0.216 307 P C 1.349 178.679 177.300 0.051 0.000 1.154 307 P CA 1.431 64.570 63.100 0.066 0.000 0.865 307 P CB -0.150 31.590 31.700 0.068 0.000 0.789 308 E N -0.283 119.942 120.200 0.042 0.000 2.333 308 E HA -0.134 4.203 4.350 -0.022 0.000 0.198 308 E C 1.841 178.456 176.600 0.025 0.000 1.007 308 E CA 0.959 57.377 56.400 0.030 0.000 0.845 308 E CB -1.134 28.579 29.700 0.023 0.000 0.766 308 E HN 0.334 nan 8.360 nan 0.000 0.507 309 L N 0.868 122.107 121.223 0.027 0.000 2.307 309 L HA 0.070 4.397 4.340 -0.022 0.000 0.211 309 L C 0.660 177.547 176.870 0.030 0.000 1.099 309 L CA 0.147 54.999 54.840 0.020 0.000 0.816 309 L CB 0.445 42.508 42.059 0.008 0.000 0.952 309 L HN -0.099 nan 8.230 nan 0.000 0.455 310 V N 2.046 121.982 119.914 0.036 0.000 2.339 310 V HA 0.110 4.217 4.120 -0.022 0.000 0.261 310 V C -0.006 176.123 176.094 0.058 0.000 1.058 310 V CA -0.471 61.854 62.300 0.041 0.000 0.897 310 V CB 1.177 33.022 31.823 0.036 0.000 1.052 310 V HN 0.035 nan 8.190 nan 0.000 0.480 311 L N 6.410 127.674 121.223 0.068 0.000 2.315 311 L HA 0.454 4.781 4.340 -0.022 0.000 0.283 311 L C 0.213 177.132 176.870 0.080 0.000 1.089 311 L CA 0.649 55.525 54.840 0.060 0.000 0.833 311 L CB 0.370 42.460 42.059 0.052 0.000 1.170 311 L HN 0.668 nan 8.230 nan 0.000 0.442 312 E N 3.293 123.520 120.200 0.044 0.000 2.249 312 E HA 0.679 5.016 4.350 -0.022 0.000 0.263 312 E C -1.384 175.172 176.600 -0.074 0.000 0.950 312 E CA -1.073 55.349 56.400 0.036 0.000 0.827 312 E CB 2.440 32.182 29.700 0.070 0.000 1.220 312 E HN 0.355 nan 8.360 nan 0.000 0.411 313 V N 2.617 122.454 119.914 -0.128 0.000 2.525 313 V HA 0.319 4.426 4.120 -0.022 0.000 0.299 313 V C -2.396 173.613 176.094 -0.142 0.000 1.034 313 V CA -1.786 60.367 62.300 -0.246 0.000 0.863 313 V CB 1.745 33.165 31.823 -0.671 0.000 0.999 313 V HN 0.571 nan 8.190 nan 0.000 0.423 314 P HA 0.328 nan 4.420 nan 0.000 0.281 314 P C -0.914 176.374 177.300 -0.019 0.000 1.252 314 P CA -0.200 62.858 63.100 -0.071 0.000 0.778 314 P CB 1.195 32.863 31.700 -0.053 0.000 0.895 315 L N 3.599 124.847 121.223 0.041 0.000 2.292 315 L HA 0.454 4.781 4.340 -0.022 0.000 0.284 315 L C 1.096 178.110 176.870 0.239 0.000 1.065 315 L CA -0.175 54.755 54.840 0.150 0.000 0.806 315 L CB 0.613 42.828 42.059 0.260 0.000 1.175 315 L HN 0.531 nan 8.230 nan 0.000 0.431 316 E N 1.936 122.233 120.200 0.162 0.000 2.449 316 E HA 0.418 4.755 4.350 -0.022 0.000 0.278 316 E C -1.487 175.071 176.600 -0.070 0.000 0.992 316 E CA -0.950 55.545 56.400 0.159 0.000 0.807 316 E CB 2.276 32.059 29.700 0.139 0.000 1.350 316 E HN 0.495 nan 8.360 nan 0.000 0.462 317 H N 1.000 119.890 119.070 -0.299 0.000 2.492 317 H HA 0.266 4.809 4.556 -0.022 0.000 0.345 317 H C -1.818 173.203 175.328 -0.511 0.000 1.136 317 H CA -2.291 53.440 56.048 -0.529 0.000 1.202 317 H CB 2.207 31.576 29.762 -0.655 0.000 1.524 317 H HN 0.424 nan 8.280 nan 0.000 0.506 318 P HA -0.117 nan 4.420 nan 0.000 0.220 318 P C 0.985 178.114 177.300 -0.284 0.000 1.148 318 P CA 1.625 64.250 63.100 -0.792 0.000 0.803 318 P CB 0.488 31.663 31.700 -0.875 0.000 0.782 319 T N -4.013 110.517 114.554 -0.039 0.000 3.028 319 T HA 0.168 4.505 4.350 -0.022 0.000 0.250 319 T C 1.012 175.702 174.700 -0.016 0.000 0.979 319 T CA -0.200 61.914 62.100 0.024 0.000 1.004 319 T CB -0.768 68.130 68.868 0.050 0.000 1.120 319 T HN -0.074 nan 8.240 nan 0.000 0.482 320 L N 3.001 124.184 121.223 -0.067 0.000 2.448 320 L HA 0.299 4.626 4.340 -0.022 0.000 0.278 320 L C 1.284 177.836 176.870 -0.530 0.000 1.201 320 L CA -0.176 54.328 54.840 -0.560 0.000 1.036 320 L CB 0.005 41.371 42.059 -1.156 0.000 1.325 320 L HN 0.354 nan 8.230 nan 0.000 0.441 321 E N 2.727 122.773 120.200 -0.257 0.000 2.219 321 E HA -0.219 4.117 4.350 -0.022 0.000 0.198 321 E C 1.577 178.162 176.600 -0.025 0.000 0.998 321 E CA 1.518 57.867 56.400 -0.086 0.000 0.818 321 E CB -0.006 29.706 29.700 0.020 0.000 0.741 321 E HN 0.830 nan 8.360 nan 0.000 0.477 322 W N -0.145 121.212 121.300 0.096 0.000 2.800 322 W HA 0.024 4.671 4.660 -0.022 0.000 0.249 322 W C 1.395 177.969 176.519 0.092 0.000 1.294 322 W CA -0.248 57.140 57.345 0.072 0.000 1.402 322 W CB -0.787 28.692 29.460 0.032 0.000 1.126 322 W HN -0.048 nan 8.180 nan 0.000 0.652 323 F N 2.830 122.564 119.950 -0.359 0.000 2.102 323 F HA -0.114 4.400 4.527 -0.022 0.000 0.298 323 F C 2.791 178.599 175.800 0.013 0.000 1.105 323 F CA 3.084 60.955 58.000 -0.215 0.000 1.239 323 F CB -0.575 38.164 39.000 -0.435 0.000 0.991 323 F HN -0.086 nan 8.300 nan 0.000 0.474 324 A N 0.241 123.211 122.820 0.250 0.000 1.948 324 A HA -0.199 4.108 4.320 -0.022 0.000 0.220 324 A C 2.268 179.922 177.584 0.118 0.000 1.177 324 A CA 1.782 53.929 52.037 0.183 0.000 0.636 324 A CB -1.562 17.513 19.000 0.124 0.000 0.815 324 A HN 0.465 nan 8.150 nan 0.000 0.449 325 A N -0.678 122.215 122.820 0.122 0.000 2.178 325 A HA 0.073 4.380 4.320 -0.022 0.000 0.218 325 A C 1.887 179.521 177.584 0.082 0.000 1.157 325 A CA 1.117 53.217 52.037 0.104 0.000 0.689 325 A CB -0.582 18.496 19.000 0.130 0.000 0.787 325 A HN 0.500 nan 8.150 nan 0.000 0.465 326 L N -1.094 120.162 121.223 0.054 0.000 2.551 326 L HA 0.039 4.366 4.340 -0.022 0.000 0.228 326 L C 1.757 178.654 176.870 0.046 0.000 1.153 326 L CA 0.559 55.406 54.840 0.011 0.000 0.851 326 L CB -0.434 41.547 42.059 -0.131 0.000 0.959 326 L HN 0.574 nan 8.230 nan 0.000 0.451 327 G N 0.769 109.598 108.800 0.049 0.000 2.249 327 G HA2 -0.288 3.659 3.960 -0.022 0.000 0.273 327 G HA3 -0.288 3.659 3.960 -0.022 0.000 0.273 327 G C 0.139 175.045 174.900 0.010 0.000 1.036 327 G CA 0.033 45.164 45.100 0.052 0.000 0.824 327 G HN 0.264 nan 8.290 nan 0.000 0.504 328 L N -0.255 120.944 121.223 -0.040 0.000 2.357 328 L HA 0.824 5.150 4.340 -0.022 0.000 0.273 328 L C 1.026 177.688 176.870 -0.347 0.000 1.080 328 L CA -0.870 53.861 54.840 -0.182 0.000 0.803 328 L CB 1.187 43.257 42.059 0.019 0.000 1.174 328 L HN 0.566 nan 8.230 nan 0.000 0.443 329 R N 1.470 121.550 120.500 -0.701 0.000 2.762 329 R HA 0.519 4.846 4.340 -0.022 0.000 0.271 329 R C -2.149 174.102 176.300 -0.082 0.000 1.038 329 R CA -0.962 54.913 56.100 -0.374 0.000 0.906 329 R CB 2.008 32.042 30.300 -0.443 0.000 1.259 329 R HN 0.681 nan 8.270 nan 0.000 0.457 330 W N 1.278 122.523 121.300 -0.092 0.000 3.248 330 W HA 0.302 4.949 4.660 -0.022 0.000 0.311 330 W C -1.311 175.277 176.519 0.115 0.000 1.258 330 W CA -0.895 56.487 57.345 0.061 0.000 1.191 330 W CB 1.740 31.156 29.460 -0.074 0.000 1.389 330 W HN 0.679 nan 8.180 nan 0.000 0.561 331 Y N 1.395 121.577 120.300 -0.196 0.000 2.326 331 Y HA 0.517 5.054 4.550 -0.022 0.000 0.333 331 Y C 0.797 176.909 175.900 0.353 0.000 1.240 331 Y CA 0.284 58.384 58.100 0.000 0.000 1.365 331 Y CB 0.179 38.513 38.460 -0.211 0.000 1.289 331 Y HN 0.343 nan 8.280 nan 0.000 0.548 332 A N 2.448 125.557 122.820 0.481 0.000 1.975 332 A HA 0.069 4.376 4.320 -0.022 0.000 0.215 332 A C 0.568 178.503 177.584 0.585 0.000 1.170 332 A CA 0.356 52.716 52.037 0.538 0.000 0.656 332 A CB -0.320 18.855 19.000 0.291 0.000 0.821 332 A HN 0.693 nan 8.150 nan 0.000 0.449 333 L N 2.158 123.675 121.223 0.491 0.000 2.255 333 L HA 0.411 4.738 4.340 -0.022 0.000 0.289 333 L C -2.575 174.446 176.870 0.252 0.000 1.046 333 L CA -2.221 52.806 54.840 0.312 0.000 0.816 333 L CB 1.414 43.580 42.059 0.178 0.000 1.197 333 L HN -0.016 nan 8.230 nan 0.000 0.427 334 P HA 0.339 nan 4.420 nan 0.000 0.291 334 P C -1.433 175.764 177.300 -0.171 0.000 1.340 334 P CA -0.359 62.627 63.100 -0.191 0.000 0.799 334 P CB 1.434 32.610 31.700 -0.872 0.000 0.917 335 A N 4.530 127.247 122.820 -0.172 0.000 2.605 335 A HA 0.393 4.700 4.320 -0.022 0.000 0.293 335 A C -0.208 177.134 177.584 -0.404 0.000 1.216 335 A CA -0.632 51.230 52.037 -0.293 0.000 0.742 335 A CB 0.684 19.544 19.000 -0.233 0.000 1.170 335 A HN 0.291 nan 8.150 nan 0.000 0.443 336 V N 2.582 122.096 119.914 -0.667 0.000 2.585 336 V HA 0.240 4.347 4.120 -0.022 0.000 0.296 336 V C 1.238 176.928 176.094 -0.672 0.000 1.035 336 V CA 1.378 63.267 62.300 -0.685 0.000 1.084 336 V CB 1.068 32.308 31.823 -0.971 0.000 0.953 336 V HN 1.142 nan 8.190 nan 0.000 0.483 337 S N 1.206 116.728 115.700 -0.297 0.000 2.893 337 S HA 0.056 4.513 4.470 -0.022 0.000 0.258 337 S C 0.783 175.384 174.600 0.001 0.000 1.034 337 S CA -0.043 58.071 58.200 -0.143 0.000 1.167 337 S CB -0.103 63.038 63.200 -0.098 0.000 1.137 337 S HN 0.804 nan 8.310 nan 0.000 0.650 338 N N 1.274 119.989 118.700 0.025 0.000 2.236 338 N HA 0.287 5.014 4.740 -0.022 0.000 0.196 338 N C 0.019 175.610 175.510 0.135 0.000 1.114 338 N CA -0.250 52.857 53.050 0.094 0.000 0.859 338 N CB -0.242 38.313 38.487 0.112 0.000 0.982 338 N HN 0.398 nan 8.380 nan 0.000 0.493 339 M N 0.750 120.447 119.600 0.161 0.000 2.409 339 M HA 0.341 4.808 4.480 -0.022 0.000 0.329 339 M C -0.418 176.041 176.300 0.266 0.000 1.180 339 M CA -0.889 54.549 55.300 0.229 0.000 1.053 339 M CB 2.432 35.194 32.600 0.270 0.000 1.586 339 M HN 0.035 nan 8.290 nan 0.000 0.461 340 L N 3.019 124.382 121.223 0.233 0.000 2.307 340 L HA 0.528 4.855 4.340 -0.022 0.000 0.282 340 L C -1.276 175.730 176.870 0.227 0.000 1.051 340 L CA -0.904 54.066 54.840 0.217 0.000 0.804 340 L CB 1.035 43.180 42.059 0.143 0.000 1.197 340 L HN 0.598 nan 8.230 nan 0.000 0.431 341 L N 4.820 126.177 121.223 0.224 0.000 2.275 341 L HA 0.423 4.750 4.340 -0.022 0.000 0.288 341 L C -0.481 176.449 176.870 0.100 0.000 1.046 341 L CA 0.202 55.079 54.840 0.063 0.000 0.805 341 L CB 1.324 43.388 42.059 0.009 0.000 1.193 341 L HN 0.727 nan 8.230 nan 0.000 0.426 342 E N 5.990 126.160 120.200 -0.049 0.000 2.129 342 E HA 0.508 4.845 4.350 -0.022 0.000 0.268 342 E C -1.522 175.014 176.600 -0.107 0.000 0.900 342 E CA -0.458 55.934 56.400 -0.014 0.000 0.755 342 E CB 0.896 30.617 29.700 0.037 0.000 1.117 342 E HN 0.704 nan 8.360 nan 0.000 0.410 343 I N 3.833 124.350 120.570 -0.089 0.000 2.468 343 I HA 0.320 4.477 4.170 -0.022 0.000 0.285 343 I C 0.678 176.604 176.117 -0.319 0.000 1.039 343 I CA -0.804 60.303 61.300 -0.321 0.000 1.074 343 I CB 1.940 39.710 38.000 -0.383 0.000 1.228 343 I HN 0.880 nan 8.210 nan 0.000 0.436 344 G N 4.244 112.871 108.800 -0.289 0.000 2.341 344 G HA2 -0.121 3.825 3.960 -0.022 0.000 0.292 344 G HA3 -0.121 3.825 3.960 -0.022 0.000 0.292 344 G C 1.026 176.034 174.900 0.181 0.000 1.021 344 G CA 0.809 45.956 45.100 0.079 0.000 0.905 344 G HN 1.547 nan 8.290 nan 0.000 0.508 345 G N -2.072 106.778 108.800 0.083 0.000 2.225 345 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.254 345 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.254 345 G C 0.497 175.385 174.900 -0.019 0.000 0.988 345 G CA 0.480 45.627 45.100 0.078 0.000 0.625 345 G HN 1.299 nan 8.290 nan 0.000 0.527 346 L N 0.799 121.953 121.223 -0.116 0.000 2.350 346 L HA 0.603 4.930 4.340 -0.022 0.000 0.275 346 L C 0.296 176.982 176.870 -0.306 0.000 1.099 346 L CA -0.489 54.168 54.840 -0.306 0.000 0.808 346 L CB 1.159 42.918 42.059 -0.501 0.000 1.149 346 L HN 0.178 nan 8.230 nan 0.000 0.442 347 E N 2.520 122.478 120.200 -0.402 0.000 2.176 347 E HA 0.379 4.716 4.350 -0.022 0.000 0.267 347 E C -1.483 174.864 176.600 -0.422 0.000 0.893 347 E CA -0.396 55.845 56.400 -0.264 0.000 0.761 347 E CB 1.676 31.304 29.700 -0.121 0.000 1.133 347 E HN 0.279 nan 8.360 nan 0.000 0.409 348 F N 3.683 123.628 119.950 -0.010 0.000 2.310 348 F HA 0.290 4.804 4.527 -0.023 0.000 0.365 348 F C -1.778 174.073 175.800 0.086 0.000 1.080 348 F CA -2.167 55.852 58.000 0.033 0.000 1.187 348 F CB 1.227 40.231 39.000 0.006 0.000 1.465 348 F HN 0.380 nan 8.300 nan 0.000 0.496 349 P HA -0.130 nan 4.420 nan 0.000 0.219 349 P C 0.038 177.471 177.300 0.222 0.000 1.146 349 P CA 0.911 64.118 63.100 0.179 0.000 0.808 349 P CB 0.386 32.165 31.700 0.132 0.000 0.779 350 A N -0.370 122.622 122.820 0.287 0.000 2.323 350 A HA 0.705 5.012 4.320 -0.022 0.000 0.305 350 A C -0.295 177.542 177.584 0.423 0.000 1.275 350 A CA -0.291 51.929 52.037 0.305 0.000 0.804 350 A CB 0.518 19.641 19.000 0.203 0.000 1.152 350 A HN 0.022 nan 8.150 nan 0.000 0.487 351 A N 4.278 127.303 122.820 0.342 0.000 3.399 351 A HA 0.617 4.923 4.320 -0.022 0.000 0.262 351 A C -3.029 174.722 177.584 0.277 0.000 1.145 351 A CA -0.933 51.268 52.037 0.274 0.000 0.916 351 A CB 0.379 19.517 19.000 0.231 0.000 1.360 351 A HN 0.514 nan 8.150 nan 0.000 0.628 352 P HA 0.385 nan 4.420 nan 0.000 0.267 352 P C -0.716 176.584 177.300 -0.001 0.000 1.205 352 P CA 0.531 63.605 63.100 -0.045 0.000 0.765 352 P CB 0.162 31.790 31.700 -0.119 0.000 0.828 353 F N 0.032 119.906 119.950 -0.127 0.000 2.603 353 F HA 0.803 5.318 4.527 -0.020 0.000 0.317 353 F C -0.470 175.232 175.800 -0.164 0.000 1.066 353 F CA -1.146 56.782 58.000 -0.120 0.000 0.941 353 F CB 1.710 40.528 39.000 -0.304 0.000 1.291 353 F HN 0.416 nan 8.300 nan 0.000 0.472 354 S N 0.048 115.799 115.700 0.084 0.000 2.570 354 S HA 0.930 5.387 4.470 -0.022 0.000 0.270 354 S C -0.804 173.730 174.600 -0.110 0.000 1.149 354 S CA -0.181 57.999 58.200 -0.033 0.000 0.837 354 S CB 1.441 64.689 63.200 0.081 0.000 1.124 354 S HN 1.485 nan 8.310 nan 0.000 0.465 355 G N -0.154 108.542 108.800 -0.173 0.000 3.382 355 G HA2 0.743 4.690 3.960 -0.022 0.000 0.183 355 G HA3 0.743 4.690 3.960 -0.022 0.000 0.183 355 G C -1.521 173.380 174.900 0.002 0.000 1.246 355 G CA -0.206 44.720 45.100 -0.289 0.000 0.828 355 G HN 1.222 nan 8.290 nan 0.000 0.728 356 W N -1.702 119.591 121.300 -0.013 0.000 3.075 356 W HA 0.795 5.441 4.660 -0.022 0.000 0.334 356 W C -1.868 174.649 176.519 -0.003 0.000 1.243 356 W CA -2.079 55.278 57.345 0.021 0.000 1.170 356 W CB 0.476 29.990 29.460 0.090 0.000 1.452 356 W HN 0.381 nan 8.180 nan 0.000 0.572 357 Y N 2.747 123.252 120.300 0.342 0.000 2.346 357 Y HA 0.315 4.852 4.550 -0.021 0.000 0.330 357 Y C 0.771 176.746 175.900 0.125 0.000 1.178 357 Y CA -0.716 57.474 58.100 0.149 0.000 1.331 357 Y CB 1.320 39.783 38.460 0.005 0.000 1.253 357 Y HN 0.456 nan 8.280 nan 0.000 0.529 358 M N 2.964 122.743 119.600 0.299 0.000 2.088 358 M HA 0.210 4.677 4.480 -0.022 0.000 0.346 358 M C 0.962 177.287 176.300 0.041 0.000 1.111 358 M CA -0.262 55.135 55.300 0.162 0.000 1.017 358 M CB 0.911 33.587 32.600 0.128 0.000 1.568 358 M HN 0.857 nan 8.290 nan 0.000 0.445 359 S N 1.720 117.398 115.700 -0.036 0.000 2.429 359 S HA -0.305 4.152 4.470 -0.022 0.000 0.251 359 S C 1.605 176.100 174.600 -0.176 0.000 1.104 359 S CA 2.626 60.738 58.200 -0.147 0.000 1.130 359 S CB -1.816 61.343 63.200 -0.068 0.000 1.000 359 S HN 0.934 nan 8.310 nan 0.000 0.449 360 T N -0.116 114.366 114.554 -0.121 0.000 2.759 360 T HA -0.105 4.232 4.350 -0.022 0.000 0.269 360 T C 1.695 176.272 174.700 -0.204 0.000 1.042 360 T CA 1.342 63.322 62.100 -0.200 0.000 1.140 360 T CB -0.561 68.144 68.868 -0.270 0.000 0.864 360 T HN 0.332 nan 8.240 nan 0.000 0.455 361 E N 1.015 121.124 120.200 -0.151 0.000 2.118 361 E HA -0.057 4.280 4.350 -0.022 0.000 0.195 361 E C 2.142 178.551 176.600 -0.318 0.000 0.992 361 E CA 1.188 57.509 56.400 -0.131 0.000 0.804 361 E CB -0.237 29.512 29.700 0.081 0.000 0.741 361 E HN 0.663 nan 8.360 nan 0.000 0.458 362 I N -0.567 119.690 120.570 -0.521 0.000 2.385 362 I HA -0.032 4.125 4.170 -0.022 0.000 0.244 362 I C 2.521 178.311 176.117 -0.545 0.000 1.089 362 I CA 0.829 61.634 61.300 -0.825 0.000 1.410 362 I CB -0.529 36.841 38.000 -1.050 0.000 1.117 362 I HN 0.050 nan 8.210 nan 0.000 0.429 363 G N 0.450 109.029 108.800 -0.367 0.000 2.418 363 G HA2 -0.185 3.761 3.960 -0.022 0.000 0.217 363 G HA3 -0.185 3.761 3.960 -0.022 0.000 0.217 363 G C 1.632 176.429 174.900 -0.170 0.000 1.158 363 G CA 1.622 46.591 45.100 -0.218 0.000 0.771 363 G HN 0.293 nan 8.290 nan 0.000 0.545 364 T N 0.072 114.510 114.554 -0.194 0.000 2.904 364 T HA 0.088 4.425 4.350 -0.022 0.000 0.243 364 T C 2.542 177.147 174.700 -0.158 0.000 1.024 364 T CA 0.348 62.351 62.100 -0.160 0.000 1.158 364 T CB 0.048 68.807 68.868 -0.182 0.000 0.867 364 T HN 0.032 nan 8.240 nan 0.000 0.429 365 R N 2.112 122.501 120.500 -0.185 0.000 2.064 365 R HA 0.116 4.443 4.340 -0.022 0.000 0.228 365 R C 2.144 178.343 176.300 -0.169 0.000 1.144 365 R CA 1.142 57.142 56.100 -0.166 0.000 0.932 365 R CB -1.167 29.046 30.300 -0.146 0.000 0.833 365 R HN 0.337 nan 8.270 nan 0.000 0.429 366 N N 0.887 119.446 118.700 -0.235 0.000 2.188 366 N HA -0.063 4.664 4.740 -0.022 0.000 0.184 366 N C 1.946 177.412 175.510 -0.074 0.000 1.018 366 N CA 1.018 53.937 53.050 -0.217 0.000 0.858 366 N CB -0.113 37.962 38.487 -0.687 0.000 0.989 366 N HN 0.209 nan 8.380 nan 0.000 0.426 367 L N -0.974 120.156 121.223 -0.156 0.000 2.408 367 L HA 0.138 4.465 4.340 -0.022 0.000 0.215 367 L C 1.451 178.346 176.870 0.041 0.000 1.081 367 L CA 0.242 55.076 54.840 -0.010 0.000 0.840 367 L CB 0.252 42.272 42.059 -0.065 0.000 1.002 367 L HN 0.122 nan 8.230 nan 0.000 0.468 368 C N -1.447 117.840 119.300 -0.021 0.000 2.791 368 C HA 0.149 4.596 4.460 -0.022 0.000 0.288 368 C C 0.749 175.724 174.990 -0.025 0.000 1.271 368 C CA -0.781 58.233 59.018 -0.006 0.000 1.726 368 C CB -0.203 27.523 27.740 -0.023 0.000 2.145 368 C HN 0.299 nan 8.230 nan 0.000 0.572 369 D N 2.914 123.264 120.400 -0.083 0.000 2.493 369 D HA 0.039 4.666 4.640 -0.022 0.000 0.240 369 D C -1.066 175.190 176.300 -0.074 0.000 1.142 369 D CA -1.216 52.706 54.000 -0.131 0.000 0.872 369 D CB 0.637 41.187 40.800 -0.417 0.000 1.173 369 D HN 0.232 nan 8.370 nan 0.000 0.467 370 P HA -0.175 nan 4.420 nan 0.000 0.219 370 P C 0.630 178.015 177.300 0.142 0.000 1.146 370 P CA 1.298 64.470 63.100 0.119 0.000 0.808 370 P CB 0.008 31.796 31.700 0.147 0.000 0.779 371 H N -2.363 116.719 119.070 0.019 0.000 2.517 371 H HA 0.352 4.895 4.556 -0.022 0.000 0.282 371 H C 0.974 176.309 175.328 0.012 0.000 1.023 371 H CA -0.280 55.777 56.048 0.015 0.000 1.169 371 H CB -0.084 29.689 29.762 0.018 0.000 1.454 371 H HN -0.008 nan 8.280 nan 0.000 0.556 372 R N -0.184 120.213 120.500 -0.172 0.000 3.322 372 R HA 0.185 4.512 4.340 -0.022 0.000 0.189 372 R C 1.127 177.378 176.300 -0.082 0.000 1.510 372 R CA -0.789 55.234 56.100 -0.127 0.000 0.827 372 R CB -0.829 29.412 30.300 -0.098 0.000 1.856 372 R HN 0.079 nan 8.270 nan 0.000 0.497 373 Y N 1.512 121.832 120.300 0.032 0.000 2.403 373 Y HA -0.162 4.375 4.550 -0.022 0.000 0.291 373 Y C 0.735 176.660 175.900 0.043 0.000 1.143 373 Y CA 1.295 59.430 58.100 0.059 0.000 1.257 373 Y CB -0.354 38.177 38.460 0.119 0.000 0.984 373 Y HN 0.492 nan 8.280 nan 0.000 0.550 374 N N 0.496 119.283 118.700 0.145 0.000 2.686 374 N HA -0.228 4.499 4.740 -0.022 0.000 0.261 374 N C 0.369 175.955 175.510 0.126 0.000 1.001 374 N CA 0.832 53.945 53.050 0.105 0.000 0.764 374 N CB -1.235 37.298 38.487 0.078 0.000 0.898 374 N HN 0.666 nan 8.380 nan 0.000 0.544 375 I N -3.253 117.402 120.570 0.141 0.000 3.883 375 I HA 0.112 4.269 4.170 -0.022 0.000 0.326 375 I C 1.698 177.896 176.117 0.135 0.000 1.283 375 I CA -0.348 61.030 61.300 0.130 0.000 1.161 375 I CB -0.064 38.012 38.000 0.127 0.000 1.012 375 I HN 0.159 nan 8.210 nan 0.000 0.421 376 L N 1.990 123.300 121.223 0.146 0.000 2.021 376 L HA -0.259 4.068 4.340 -0.022 0.000 0.215 376 L C 2.543 179.584 176.870 0.285 0.000 1.074 376 L CA 2.319 57.271 54.840 0.187 0.000 0.760 376 L CB -0.757 41.386 42.059 0.139 0.000 0.889 376 L HN 0.507 nan 8.230 nan 0.000 0.433 377 E N -1.111 119.258 120.200 0.282 0.000 2.047 377 E HA -0.235 4.102 4.350 -0.022 0.000 0.191 377 E C 1.777 178.419 176.600 0.071 0.000 0.987 377 E CA 1.386 57.929 56.400 0.239 0.000 0.799 377 E CB -0.057 29.735 29.700 0.153 0.000 0.752 377 E HN 0.538 nan 8.360 nan 0.000 0.449 378 D N 0.145 120.576 120.400 0.052 0.000 2.123 378 D HA -0.154 4.473 4.640 -0.022 0.000 0.196 378 D C 2.079 178.360 176.300 -0.032 0.000 0.992 378 D CA 1.009 55.000 54.000 -0.014 0.000 0.833 378 D CB -0.173 40.625 40.800 -0.003 0.000 0.954 378 D HN 0.130 nan 8.370 nan 0.000 0.455 379 V N 1.494 121.448 119.914 0.067 0.000 2.358 379 V HA -0.222 3.885 4.120 -0.022 0.000 0.246 379 V C 2.568 178.739 176.094 0.128 0.000 1.047 379 V CA 1.724 64.116 62.300 0.154 0.000 1.035 379 V CB -0.742 31.250 31.823 0.282 0.000 0.658 379 V HN 0.177 nan 8.190 nan 0.000 0.452 380 A N -0.175 122.735 122.820 0.149 0.000 1.902 380 A HA -0.169 4.138 4.320 -0.022 0.000 0.217 380 A C 2.388 179.943 177.584 -0.047 0.000 1.181 380 A CA 2.122 54.242 52.037 0.139 0.000 0.623 380 A CB -0.718 18.460 19.000 0.297 0.000 0.818 380 A HN 0.337 nan 8.150 nan 0.000 0.443 381 V N -0.934 118.895 119.914 -0.141 0.000 2.343 381 V HA -0.319 3.788 4.120 -0.022 0.000 0.247 381 V C 2.620 178.551 176.094 -0.271 0.000 1.051 381 V CA 2.034 64.209 62.300 -0.209 0.000 1.036 381 V CB -1.065 30.636 31.823 -0.203 0.000 0.654 381 V HN 0.714 nan 8.190 nan 0.000 0.451 382 C N -0.535 118.527 119.300 -0.397 0.000 2.435 382 C HA -0.099 4.348 4.460 -0.022 0.000 0.279 382 C C 2.666 177.241 174.990 -0.690 0.000 1.321 382 C CA 0.881 59.411 59.018 -0.813 0.000 1.752 382 C CB -0.927 25.907 27.740 -1.510 0.000 1.959 382 C HN 0.526 nan 8.230 nan 0.000 0.500 383 M N 0.161 119.619 119.600 -0.237 0.000 2.686 383 M HA -0.022 4.445 4.480 -0.022 0.000 0.246 383 M C 0.754 177.056 176.300 0.003 0.000 1.096 383 M CA 1.049 56.398 55.300 0.082 0.000 1.076 383 M CB -0.379 32.350 32.600 0.215 0.000 1.504 383 M HN 0.288 nan 8.290 nan 0.000 0.524 384 D N 0.771 121.112 120.400 -0.100 0.000 2.981 384 D HA -0.155 4.472 4.640 -0.022 0.000 0.223 384 D C -0.613 175.657 176.300 -0.050 0.000 1.151 384 D CA 0.485 54.434 54.000 -0.086 0.000 0.827 384 D CB -1.097 39.668 40.800 -0.058 0.000 1.101 384 D HN 0.310 nan 8.370 nan 0.000 0.426 385 L N -0.099 121.101 121.223 -0.039 0.000 2.466 385 L HA 0.260 4.587 4.340 -0.022 0.000 0.257 385 L C 0.999 177.812 176.870 -0.095 0.000 1.189 385 L CA -0.298 54.537 54.840 -0.008 0.000 0.813 385 L CB 0.351 42.462 42.059 0.086 0.000 1.118 385 L HN 0.016 nan 8.230 nan 0.000 0.471 386 D N 0.231 120.594 120.400 -0.061 0.000 2.468 386 D HA 0.045 4.672 4.640 -0.022 0.000 0.218 386 D C 0.946 177.084 176.300 -0.270 0.000 1.155 386 D CA -0.282 53.648 54.000 -0.117 0.000 0.924 386 D CB 0.820 41.604 40.800 -0.027 0.000 1.029 386 D HN 0.568 nan 8.370 nan 0.000 0.515 387 T N -0.134 114.090 114.554 -0.551 0.000 3.194 387 T HA 0.061 4.397 4.350 -0.022 0.000 0.251 387 T C 1.931 176.355 174.700 -0.460 0.000 1.132 387 T CA 0.634 62.079 62.100 -1.092 0.000 1.028 387 T CB -0.024 68.087 68.868 -1.262 0.000 0.976 387 T HN 0.295 nan 8.240 nan 0.000 0.535 388 R N 1.200 121.575 120.500 -0.207 0.000 2.070 388 R HA 0.121 4.448 4.340 -0.022 0.000 0.232 388 R C 1.722 178.043 176.300 0.035 0.000 1.138 388 R CA 1.717 57.775 56.100 -0.070 0.000 0.936 388 R CB -1.294 28.977 30.300 -0.048 0.000 0.839 388 R HN 0.531 nan 8.270 nan 0.000 0.429 389 T N -1.395 113.214 114.554 0.091 0.000 2.925 389 T HA 0.340 4.677 4.350 -0.022 0.000 0.285 389 T C 1.423 176.296 174.700 0.287 0.000 1.021 389 T CA 0.241 62.431 62.100 0.151 0.000 1.042 389 T CB 1.710 70.637 68.868 0.097 0.000 1.037 389 T HN 0.507 nan 8.240 nan 0.000 0.481 390 T N -0.010 114.674 114.554 0.217 0.000 2.985 390 T HA -0.048 4.289 4.350 -0.022 0.000 0.266 390 T C 2.147 176.895 174.700 0.080 0.000 1.076 390 T CA 1.174 63.367 62.100 0.155 0.000 1.135 390 T CB -0.583 68.322 68.868 0.061 0.000 0.890 390 T HN 0.624 nan 8.240 nan 0.000 0.480 391 S N 2.501 118.252 115.700 0.085 0.000 2.469 391 S HA -0.130 4.327 4.470 -0.022 0.000 0.238 391 S C 2.180 176.823 174.600 0.071 0.000 0.998 391 S CA 1.076 59.310 58.200 0.057 0.000 0.957 391 S CB -1.003 62.226 63.200 0.049 0.000 0.764 391 S HN 0.761 nan 8.310 nan 0.000 0.514 392 S N 1.819 117.596 115.700 0.129 0.000 2.515 392 S HA 0.193 4.650 4.470 -0.022 0.000 0.231 392 S C 1.008 175.684 174.600 0.127 0.000 0.987 392 S CA 0.445 58.731 58.200 0.143 0.000 0.936 392 S CB -0.992 62.330 63.200 0.204 0.000 0.766 392 S HN 0.657 nan 8.310 nan 0.000 0.528 393 L N 0.659 121.921 121.223 0.065 0.000 3.865 393 L HA -0.173 4.154 4.340 -0.022 0.000 0.408 393 L C 1.637 178.500 176.870 -0.012 0.000 1.209 393 L CA 0.676 55.491 54.840 -0.042 0.000 0.940 393 L CB -2.553 39.495 42.059 -0.017 0.000 1.971 393 L HN 0.735 nan 8.230 nan 0.000 0.899 394 W N 0.065 121.376 121.300 0.018 0.000 2.342 394 W HA -0.170 4.478 4.660 -0.022 0.000 0.297 394 W C 1.722 178.258 176.519 0.027 0.000 1.213 394 W CA 1.374 58.733 57.345 0.022 0.000 1.251 394 W CB -0.722 28.748 29.460 0.016 0.000 1.136 394 W HN 0.293 nan 8.180 nan 0.000 0.526 395 K N 1.102 121.081 120.400 -0.702 0.000 2.026 395 K HA -0.164 4.143 4.320 -0.022 0.000 0.208 395 K C 1.546 178.011 176.600 -0.224 0.000 1.048 395 K CA 2.371 58.272 56.287 -0.642 0.000 0.929 395 K CB -0.410 31.526 32.500 -0.939 0.000 0.713 395 K HN 0.055 nan 8.250 nan 0.000 0.439 396 D N 0.701 120.984 120.400 -0.196 0.000 2.117 396 D HA -0.138 4.489 4.640 -0.022 0.000 0.197 396 D C 1.686 177.978 176.300 -0.013 0.000 0.987 396 D CA 1.298 55.243 54.000 -0.092 0.000 0.829 396 D CB 0.037 40.790 40.800 -0.079 0.000 0.961 396 D HN 0.154 nan 8.370 nan 0.000 0.460 397 K N 0.643 121.063 120.400 0.032 0.000 2.026 397 K HA -0.025 4.282 4.320 -0.022 0.000 0.208 397 K C 2.241 178.905 176.600 0.106 0.000 1.048 397 K CA 1.187 57.521 56.287 0.080 0.000 0.929 397 K CB -0.187 32.381 32.500 0.114 0.000 0.713 397 K HN 0.079 nan 8.250 nan 0.000 0.439 398 A N 1.632 124.539 122.820 0.145 0.000 1.933 398 A HA -0.120 4.187 4.320 -0.022 0.000 0.218 398 A C 2.399 180.064 177.584 0.135 0.000 1.175 398 A CA 1.842 53.989 52.037 0.184 0.000 0.628 398 A CB -0.745 18.407 19.000 0.252 0.000 0.814 398 A HN 0.340 nan 8.150 nan 0.000 0.444 399 A N -0.562 122.299 122.820 0.068 0.000 1.902 399 A HA -0.003 4.304 4.320 -0.022 0.000 0.217 399 A C 2.220 179.822 177.584 0.030 0.000 1.181 399 A CA 1.775 53.830 52.037 0.030 0.000 0.623 399 A CB -0.914 18.068 19.000 -0.029 0.000 0.818 399 A HN 0.392 nan 8.150 nan 0.000 0.443 400 V N 0.338 120.275 119.914 0.038 0.000 2.343 400 V HA -0.202 3.905 4.120 -0.022 0.000 0.247 400 V C 2.507 178.640 176.094 0.066 0.000 1.051 400 V CA 2.106 64.435 62.300 0.048 0.000 1.036 400 V CB -0.682 31.175 31.823 0.056 0.000 0.654 400 V HN 0.511 nan 8.190 nan 0.000 0.451 401 E N -0.137 120.116 120.200 0.090 0.000 2.152 401 E HA -0.069 4.268 4.350 -0.022 0.000 0.192 401 E C 2.122 178.767 176.600 0.074 0.000 0.983 401 E CA 1.007 57.474 56.400 0.110 0.000 0.818 401 E CB -0.182 29.555 29.700 0.062 0.000 0.758 401 E HN 0.585 nan 8.360 nan 0.000 0.467 402 I N 1.357 121.992 120.570 0.107 0.000 2.353 402 I HA -0.209 3.948 4.170 -0.022 0.000 0.248 402 I C 2.070 178.186 176.117 -0.001 0.000 1.119 402 I CA 0.698 62.071 61.300 0.121 0.000 1.417 402 I CB -0.268 37.851 38.000 0.198 0.000 1.078 402 I HN 0.068 nan 8.210 nan 0.000 0.421 403 N N 0.521 119.216 118.700 -0.008 0.000 2.270 403 N HA -0.105 4.622 4.740 -0.022 0.000 0.181 403 N C 1.972 177.459 175.510 -0.039 0.000 1.016 403 N CA 1.094 54.122 53.050 -0.037 0.000 0.870 403 N CB 0.164 38.641 38.487 -0.017 0.000 0.979 403 N HN 0.162 nan 8.380 nan 0.000 0.431 404 V N 1.777 121.669 119.914 -0.037 0.000 2.358 404 V HA -0.174 3.933 4.120 -0.022 0.000 0.246 404 V C 2.493 178.488 176.094 -0.165 0.000 1.047 404 V CA 1.723 63.971 62.300 -0.086 0.000 1.035 404 V CB -0.764 30.999 31.823 -0.101 0.000 0.658 404 V HN 0.260 nan 8.190 nan 0.000 0.452 405 A N -0.193 122.486 122.820 -0.236 0.000 1.933 405 A HA -0.151 4.155 4.320 -0.022 0.000 0.218 405 A C 2.383 179.901 177.584 -0.110 0.000 1.175 405 A CA 2.043 53.880 52.037 -0.333 0.000 0.628 405 A CB -0.613 17.874 19.000 -0.855 0.000 0.814 405 A HN 0.344 nan 8.150 nan 0.000 0.444 406 V N -0.043 119.828 119.914 -0.072 0.000 2.307 406 V HA -0.234 3.873 4.120 -0.022 0.000 0.245 406 V C 2.546 178.661 176.094 0.034 0.000 1.045 406 V CA 1.875 64.174 62.300 -0.003 0.000 1.024 406 V CB -0.736 31.007 31.823 -0.134 0.000 0.651 406 V HN 0.565 nan 8.190 nan 0.000 0.449 407 L N -0.455 120.756 121.223 -0.020 0.000 2.083 407 L HA -0.211 4.115 4.340 -0.022 0.000 0.209 407 L C 2.603 179.501 176.870 0.046 0.000 1.083 407 L CA 2.069 56.911 54.840 0.003 0.000 0.752 407 L CB -0.713 41.343 42.059 -0.006 0.000 0.899 407 L HN 0.497 nan 8.230 nan 0.000 0.433 408 H N -0.595 118.428 119.070 -0.078 0.000 2.326 408 H HA -0.107 4.436 4.556 -0.022 0.000 0.301 408 H C 2.361 177.661 175.328 -0.046 0.000 1.081 408 H CA 1.834 57.822 56.048 -0.101 0.000 1.334 408 H CB 0.072 29.705 29.762 -0.214 0.000 1.385 408 H HN 0.105 nan 8.280 nan 0.000 0.504 409 S N -0.411 115.240 115.700 -0.083 0.000 2.368 409 S HA -0.161 4.296 4.470 -0.022 0.000 0.225 409 S C 1.832 176.380 174.600 -0.088 0.000 1.030 409 S CA 1.382 59.516 58.200 -0.109 0.000 0.999 409 S CB -0.489 62.733 63.200 0.036 0.000 0.844 409 S HN 0.461 nan 8.310 nan 0.000 0.459 410 Y N 2.024 122.260 120.300 -0.106 0.000 2.242 410 Y HA -0.066 4.471 4.550 -0.022 0.000 0.291 410 Y C 2.646 178.491 175.900 -0.091 0.000 1.137 410 Y CA 0.837 58.897 58.100 -0.066 0.000 1.181 410 Y CB -0.509 37.938 38.460 -0.022 0.000 0.989 410 Y HN 0.315 nan 8.280 nan 0.000 0.527 411 Q N -0.780 119.034 119.800 0.022 0.000 2.079 411 Q HA -0.172 4.155 4.340 -0.022 0.000 0.200 411 Q C 2.212 178.146 176.000 -0.110 0.000 0.974 411 Q CA 1.454 57.230 55.803 -0.044 0.000 0.840 411 Q CB -0.376 28.331 28.738 -0.052 0.000 0.898 411 Q HN 0.415 nan 8.270 nan 0.000 0.430 412 L N 0.439 121.540 121.223 -0.204 0.000 2.056 412 L HA -0.042 4.285 4.340 -0.022 0.000 0.207 412 L C 1.937 178.715 176.870 -0.153 0.000 1.078 412 L CA 1.918 56.626 54.840 -0.220 0.000 0.749 412 L CB -0.494 41.348 42.059 -0.361 0.000 0.901 412 L HN 0.088 nan 8.230 nan 0.000 0.433 413 A N -1.322 121.402 122.820 -0.160 0.000 2.235 413 A HA 0.015 4.322 4.320 -0.022 0.000 0.208 413 A C 0.895 178.412 177.584 -0.111 0.000 1.172 413 A CA 0.243 52.193 52.037 -0.146 0.000 0.786 413 A CB -0.394 18.481 19.000 -0.209 0.000 0.804 413 A HN 0.436 nan 8.150 nan 0.000 0.479 414 K N -1.422 118.925 120.400 -0.088 0.000 3.129 414 K HA -0.130 4.177 4.320 -0.022 0.000 0.273 414 K C -0.508 176.064 176.600 -0.047 0.000 1.123 414 K CA 0.862 57.111 56.287 -0.063 0.000 0.800 414 K CB -2.667 29.797 32.500 -0.060 0.000 1.238 414 K HN 0.316 nan 8.250 nan 0.000 0.492 415 V N 1.501 121.397 119.914 -0.030 0.000 2.370 415 V HA 0.153 4.260 4.120 -0.022 0.000 0.283 415 V C 0.871 177.047 176.094 0.137 0.000 1.023 415 V CA -0.642 61.678 62.300 0.034 0.000 0.857 415 V CB 1.788 33.590 31.823 -0.034 0.000 0.985 415 V HN 0.246 nan 8.190 nan 0.000 0.443 416 T N 6.591 121.175 114.554 0.050 0.000 2.867 416 T HA 0.237 4.574 4.350 -0.022 0.000 0.290 416 T C -0.225 174.521 174.700 0.076 0.000 1.025 416 T CA 1.192 63.254 62.100 -0.063 0.000 1.146 416 T CB -0.123 68.577 68.868 -0.281 0.000 1.024 416 T HN 0.587 nan 8.240 nan 0.000 0.519 417 I N 2.332 122.897 120.570 -0.008 0.000 2.842 417 I HA 0.581 4.737 4.170 -0.022 0.000 0.296 417 I C -1.687 174.451 176.117 0.035 0.000 1.538 417 I CA -0.870 60.462 61.300 0.053 0.000 0.994 417 I CB 1.856 39.842 38.000 -0.023 0.000 1.372 417 I HN 0.456 nan 8.210 nan 0.000 0.478 418 V N 5.056 125.034 119.914 0.107 0.000 2.733 418 V HA 0.458 4.565 4.120 -0.022 0.000 0.306 418 V C -1.292 174.855 176.094 0.089 0.000 1.084 418 V CA -0.312 62.054 62.300 0.110 0.000 0.905 418 V CB 2.292 34.242 31.823 0.211 0.000 1.010 418 V HN 0.876 nan 8.190 nan 0.000 0.424 419 D N 4.118 124.549 120.400 0.052 0.000 2.344 419 D HA 0.186 4.813 4.640 -0.022 0.000 0.244 419 D C 1.334 177.636 176.300 0.004 0.000 1.134 419 D CA 0.191 54.208 54.000 0.029 0.000 0.930 419 D CB 0.483 41.260 40.800 -0.037 0.000 1.175 419 D HN 0.740 nan 8.370 nan 0.000 0.437 420 H N 0.279 119.295 119.070 -0.091 0.000 2.422 420 H HA -0.177 4.366 4.556 -0.022 0.000 0.298 420 H C 1.078 176.311 175.328 -0.158 0.000 1.098 420 H CA 1.478 57.433 56.048 -0.156 0.000 1.315 420 H CB -0.700 28.911 29.762 -0.252 0.000 1.382 420 H HN 0.542 nan 8.280 nan 0.000 0.523 421 H N 1.079 119.970 119.070 -0.299 0.000 2.357 421 H HA 0.123 4.666 4.556 -0.022 0.000 0.301 421 H C 2.473 177.782 175.328 -0.031 0.000 1.082 421 H CA 1.379 57.338 56.048 -0.148 0.000 1.342 421 H CB -0.206 29.433 29.762 -0.206 0.000 1.389 421 H HN 0.537 nan 8.280 nan 0.000 0.511 422 A N 1.143 124.013 122.820 0.085 0.000 1.929 422 A HA 0.050 4.357 4.320 -0.022 0.000 0.216 422 A C 2.669 180.323 177.584 0.115 0.000 1.176 422 A CA 1.284 53.375 52.037 0.091 0.000 0.628 422 A CB -0.607 18.437 19.000 0.075 0.000 0.816 422 A HN 0.405 nan 8.150 nan 0.000 0.444 423 A N 0.073 122.961 122.820 0.115 0.000 1.877 423 A HA -0.114 4.193 4.320 -0.022 0.000 0.216 423 A C 2.468 180.150 177.584 0.163 0.000 1.186 423 A CA 2.594 54.718 52.037 0.145 0.000 0.620 423 A CB -1.469 17.609 19.000 0.129 0.000 0.822 423 A HN 0.729 nan 8.150 nan 0.000 0.443 424 T N -1.942 112.692 114.554 0.133 0.000 2.788 424 T HA 0.058 4.395 4.350 -0.022 0.000 0.268 424 T C 1.923 176.753 174.700 0.217 0.000 1.044 424 T CA 1.636 63.837 62.100 0.168 0.000 1.139 424 T CB -0.582 68.354 68.868 0.113 0.000 0.867 424 T HN 0.568 nan 8.240 nan 0.000 0.454 425 A N 2.177 125.098 122.820 0.168 0.000 1.930 425 A HA -0.010 4.297 4.320 -0.022 0.000 0.217 425 A C 2.754 180.425 177.584 0.145 0.000 1.175 425 A CA 2.127 54.252 52.037 0.146 0.000 0.627 425 A CB -1.071 17.998 19.000 0.114 0.000 0.815 425 A HN 0.741 nan 8.150 nan 0.000 0.443 426 S N -1.421 114.376 115.700 0.161 0.000 2.406 426 S HA -0.119 4.338 4.470 -0.022 0.000 0.228 426 S C 1.819 176.528 174.600 0.181 0.000 1.020 426 S CA 1.228 59.520 58.200 0.153 0.000 0.965 426 S CB -0.682 62.614 63.200 0.159 0.000 0.798 426 S HN 0.525 nan 8.310 nan 0.000 0.488 427 F N 1.807 121.817 119.950 0.100 0.000 2.234 427 F HA 0.118 4.632 4.527 -0.021 0.000 0.299 427 F C 2.208 178.092 175.800 0.140 0.000 1.087 427 F CA 1.073 59.147 58.000 0.124 0.000 1.340 427 F CB -0.188 38.868 39.000 0.092 0.000 1.031 427 F HN 0.111 nan 8.300 nan 0.000 0.500 428 M N 0.148 119.807 119.600 0.097 0.000 2.229 428 M HA -0.151 4.316 4.480 -0.022 0.000 0.264 428 M C 2.117 178.380 176.300 -0.061 0.000 1.063 428 M CA 1.372 56.680 55.300 0.013 0.000 1.114 428 M CB -1.061 31.598 32.600 0.098 0.000 1.387 428 M HN 0.084 nan 8.290 nan 0.000 0.420 429 K N -0.297 120.096 120.400 -0.012 0.000 2.062 429 K HA -0.181 4.126 4.320 -0.022 0.000 0.205 429 K C 1.983 178.557 176.600 -0.044 0.000 1.051 429 K CA 1.562 57.843 56.287 -0.010 0.000 0.941 429 K CB -0.535 31.986 32.500 0.034 0.000 0.719 429 K HN 0.302 nan 8.250 nan 0.000 0.440 430 H N 0.257 119.213 119.070 -0.189 0.000 2.352 430 H HA -0.049 4.493 4.556 -0.023 0.000 0.299 430 H C 1.641 176.785 175.328 -0.307 0.000 1.097 430 H CA 2.201 58.106 56.048 -0.239 0.000 1.311 430 H CB -0.227 29.337 29.762 -0.331 0.000 1.377 430 H HN 0.182 nan 8.280 nan 0.000 0.504 431 L N -0.037 120.879 121.223 -0.513 0.000 2.046 431 L HA -0.166 4.161 4.340 -0.022 0.000 0.208 431 L C 2.675 179.380 176.870 -0.276 0.000 1.077 431 L CA 1.887 56.456 54.840 -0.451 0.000 0.747 431 L CB -0.482 41.381 42.059 -0.328 0.000 0.896 431 L HN 0.456 nan 8.230 nan 0.000 0.432 432 E N 0.289 120.378 120.200 -0.186 0.000 2.031 432 E HA -0.230 4.107 4.350 -0.022 0.000 0.193 432 E C 1.946 178.477 176.600 -0.114 0.000 0.994 432 E CA 1.355 57.686 56.400 -0.115 0.000 0.800 432 E CB 0.112 29.771 29.700 -0.069 0.000 0.752 432 E HN 0.428 nan 8.360 nan 0.000 0.447 433 N N 0.880 119.511 118.700 -0.115 0.000 2.104 433 N HA -0.164 4.563 4.740 -0.022 0.000 0.190 433 N C 1.575 177.017 175.510 -0.114 0.000 1.024 433 N CA 1.069 54.074 53.050 -0.076 0.000 0.853 433 N CB -0.236 38.244 38.487 -0.012 0.000 1.008 433 N HN 0.236 nan 8.380 nan 0.000 0.424 434 E N 0.399 120.454 120.200 -0.241 0.000 2.208 434 E HA -0.129 4.208 4.350 -0.022 0.000 0.193 434 E C 1.804 178.307 176.600 -0.162 0.000 0.988 434 E CA 0.447 56.692 56.400 -0.257 0.000 0.828 434 E CB -0.052 29.368 29.700 -0.466 0.000 0.763 434 E HN 0.359 nan 8.360 nan 0.000 0.478 435 Q N 1.386 121.100 119.800 -0.143 0.000 2.167 435 Q HA -0.087 4.240 4.340 -0.022 0.000 0.202 435 Q C 1.687 177.645 176.000 -0.070 0.000 0.970 435 Q CA 1.481 57.228 55.803 -0.093 0.000 0.855 435 Q CB 0.137 28.826 28.738 -0.081 0.000 0.911 435 Q HN 0.114 nan 8.270 nan 0.000 0.438 436 K N -0.795 119.566 120.400 -0.065 0.000 2.076 436 K HA 0.088 4.395 4.320 -0.022 0.000 0.204 436 K C 2.023 178.600 176.600 -0.038 0.000 1.051 436 K CA 0.820 57.080 56.287 -0.044 0.000 0.949 436 K CB -0.126 32.354 32.500 -0.034 0.000 0.726 436 K HN 0.207 nan 8.250 nan 0.000 0.443 437 A N 1.825 124.622 122.820 -0.038 0.000 1.832 437 A HA -0.098 4.208 4.320 -0.022 0.000 0.214 437 A C 1.871 179.436 177.584 -0.032 0.000 1.200 437 A CA 1.268 53.292 52.037 -0.020 0.000 0.610 437 A CB -0.218 18.782 19.000 0.001 0.000 0.842 437 A HN 0.167 nan 8.150 nan 0.000 0.444 438 R N -1.708 118.760 120.500 -0.055 0.000 2.437 438 R HA 0.288 4.615 4.340 -0.022 0.000 0.257 438 R C 0.756 177.026 176.300 -0.051 0.000 0.927 438 R CA 0.471 56.542 56.100 -0.048 0.000 1.078 438 R CB 0.446 30.712 30.300 -0.057 0.000 1.161 438 R HN 0.747 nan 8.270 nan 0.000 0.529 439 G N 1.001 109.764 108.800 -0.062 0.000 2.225 439 G HA2 -0.170 3.777 3.960 -0.022 0.000 0.264 439 G HA3 -0.170 3.777 3.960 -0.022 0.000 0.264 439 G C 0.192 175.065 174.900 -0.045 0.000 1.060 439 G CA 0.096 45.157 45.100 -0.066 0.000 0.833 439 G HN 0.718 nan 8.290 nan 0.000 0.498 440 G N -2.464 106.313 108.800 -0.039 0.000 2.352 440 G HA2 0.545 4.492 3.960 -0.022 0.000 0.302 440 G HA3 0.545 4.492 3.960 -0.022 0.000 0.302 440 G C -0.701 174.197 174.900 -0.003 0.000 1.370 440 G CA 0.407 45.513 45.100 0.011 0.000 0.918 440 G HN 2.087 nan 8.290 nan 0.000 0.610 441 C N 2.069 121.399 119.300 0.050 0.000 2.924 441 C HA 0.712 5.159 4.460 -0.022 0.000 0.400 441 C C -2.557 172.422 174.990 -0.018 0.000 1.032 441 C CA -1.042 57.952 59.018 -0.040 0.000 1.236 441 C CB 1.273 28.907 27.740 -0.176 0.000 1.660 441 C HN 0.767 nan 8.230 nan 0.000 0.510 442 P HA 0.431 nan 4.420 nan 0.000 0.271 442 P C -0.666 176.553 177.300 -0.135 0.000 1.220 442 P CA 0.518 63.284 63.100 -0.558 0.000 0.768 442 P CB 1.198 32.206 31.700 -1.152 0.000 0.848 443 A N 2.414 125.236 122.820 0.004 0.000 2.517 443 A HA 0.369 4.676 4.320 -0.022 0.000 0.297 443 A C -1.108 176.546 177.584 0.117 0.000 1.050 443 A CA -0.585 51.520 52.037 0.114 0.000 0.694 443 A CB 1.273 20.453 19.000 0.300 0.000 1.277 443 A HN 0.463 nan 8.150 nan 0.000 0.400 444 D N 1.987 122.437 120.400 0.084 0.000 2.456 444 D HA 0.124 4.751 4.640 -0.022 0.000 0.219 444 D C 0.862 177.302 176.300 0.233 0.000 1.126 444 D CA -0.376 53.712 54.000 0.146 0.000 0.890 444 D CB 0.390 41.221 40.800 0.052 0.000 1.025 444 D HN 0.633 nan 8.370 nan 0.000 0.511 445 W N 4.209 125.559 121.300 0.082 0.000 2.290 445 W HA -0.349 4.298 4.660 -0.022 0.000 0.318 445 W C 1.970 178.528 176.519 0.065 0.000 1.248 445 W CA 2.386 59.764 57.345 0.056 0.000 1.263 445 W CB 0.058 29.531 29.460 0.022 0.000 1.147 445 W HN 0.554 nan 8.180 nan 0.000 0.494 446 A N -1.327 121.796 122.820 0.504 0.000 2.024 446 A HA -0.205 4.102 4.320 -0.022 0.000 0.220 446 A C 1.466 179.116 177.584 0.110 0.000 1.164 446 A CA 1.683 53.933 52.037 0.354 0.000 0.643 446 A CB -1.238 17.984 19.000 0.370 0.000 0.806 446 A HN 0.552 nan 8.150 nan 0.000 0.451 447 W N -0.873 120.401 121.300 -0.043 0.000 2.762 447 W HA 0.192 4.839 4.660 -0.021 0.000 0.265 447 W C 1.898 178.304 176.519 -0.188 0.000 1.263 447 W CA -0.118 57.172 57.345 -0.091 0.000 1.411 447 W CB -0.065 29.364 29.460 -0.052 0.000 1.065 447 W HN 0.125 nan 8.180 nan 0.000 0.609 448 I N 0.040 120.569 120.570 -0.070 0.000 2.163 448 I HA -0.111 4.046 4.170 -0.022 0.000 0.240 448 I C 0.776 176.701 176.117 -0.318 0.000 1.081 448 I CA 0.850 61.975 61.300 -0.291 0.000 1.353 448 I CB -1.649 36.089 38.000 -0.437 0.000 1.054 448 I HN -0.419 nan 8.210 nan 0.000 0.407 449 V N 4.808 124.448 119.914 -0.456 0.000 2.493 449 V HA 0.017 4.124 4.120 -0.022 0.000 0.292 449 V C -1.687 174.244 176.094 -0.272 0.000 1.016 449 V CA -0.872 61.166 62.300 -0.437 0.000 1.097 449 V CB -0.324 31.037 31.823 -0.769 0.000 0.947 449 V HN 0.219 nan 8.190 nan 0.000 0.479 450 P HA 0.114 nan 4.420 nan 0.000 0.269 450 P C -1.967 175.206 177.300 -0.212 0.000 1.215 450 P CA -1.379 61.602 63.100 -0.198 0.000 0.780 450 P CB 0.132 31.715 31.700 -0.194 0.000 0.898 451 P HA -0.013 nan 4.420 nan 0.000 0.236 451 P C 0.360 177.547 177.300 -0.189 0.000 1.172 451 P CA 1.135 64.117 63.100 -0.197 0.000 0.759 451 P CB -0.098 31.482 31.700 -0.201 0.000 0.843 452 I N -7.404 113.021 120.570 -0.243 0.000 2.841 452 I HA 0.391 4.548 4.170 -0.022 0.000 0.298 452 I C -0.201 175.795 176.117 -0.202 0.000 1.304 452 I CA -1.241 59.929 61.300 -0.218 0.000 1.019 452 I CB 1.902 39.753 38.000 -0.248 0.000 1.282 452 I HN -0.415 nan 8.210 nan 0.000 0.432 453 S N 2.059 117.697 115.700 -0.104 0.000 3.521 453 S HA -0.196 4.261 4.470 -0.022 0.000 0.328 453 S C 1.406 175.967 174.600 -0.064 0.000 1.165 453 S CA 0.941 59.122 58.200 -0.033 0.000 0.941 453 S CB -1.656 61.604 63.200 0.100 0.000 0.951 453 S HN 1.313 nan 8.310 nan 0.000 0.539 454 G N 2.321 111.051 108.800 -0.118 0.000 2.599 454 G HA2 -0.344 3.603 3.960 -0.022 0.000 0.219 454 G HA3 -0.344 3.603 3.960 -0.022 0.000 0.219 454 G C 1.494 176.213 174.900 -0.300 0.000 1.193 454 G CA 1.720 46.753 45.100 -0.113 0.000 0.778 454 G HN 1.321 nan 8.290 nan 0.000 0.589 455 S N 0.322 115.543 115.700 -0.799 0.000 2.507 455 S HA 0.119 4.576 4.470 -0.022 0.000 0.235 455 S C 2.164 176.700 174.600 -0.107 0.000 0.988 455 S CA 0.907 58.493 58.200 -1.022 0.000 0.944 455 S CB -0.228 62.350 63.200 -1.036 0.000 0.762 455 S HN 0.339 nan 8.310 nan 0.000 0.526 456 L N 1.842 123.049 121.223 -0.026 0.000 2.492 456 L HA 0.129 4.456 4.340 -0.022 0.000 0.223 456 L C 1.271 178.274 176.870 0.222 0.000 1.132 456 L CA 0.554 55.474 54.840 0.133 0.000 0.850 456 L CB -0.959 41.208 42.059 0.179 0.000 0.966 456 L HN 0.465 nan 8.230 nan 0.000 0.454 457 T N -3.734 110.933 114.554 0.188 0.000 2.907 457 T HA 0.261 4.598 4.350 -0.022 0.000 0.284 457 T C -1.558 173.314 174.700 0.287 0.000 1.004 457 T CA -1.987 60.238 62.100 0.209 0.000 1.063 457 T CB 1.641 70.574 68.868 0.109 0.000 0.992 457 T HN -0.155 nan 8.240 nan 0.000 0.483 458 P HA -0.095 nan 4.420 nan 0.000 0.220 458 P C 1.739 179.234 177.300 0.324 0.000 1.148 458 P CA 0.986 64.266 63.100 0.300 0.000 0.803 458 P CB -0.278 31.548 31.700 0.211 0.000 0.782 459 V N -4.033 116.027 119.914 0.245 0.000 2.667 459 V HA -0.144 3.963 4.120 -0.022 0.000 0.252 459 V C 2.362 178.541 176.094 0.143 0.000 1.065 459 V CA 0.972 63.385 62.300 0.187 0.000 1.083 459 V CB -2.145 29.716 31.823 0.064 0.000 0.692 459 V HN -0.123 nan 8.190 nan 0.000 0.468 460 F N 2.196 122.117 119.950 -0.049 0.000 2.161 460 F HA -0.167 4.347 4.527 -0.022 0.000 0.300 460 F C 2.352 178.245 175.800 0.156 0.000 1.089 460 F CA 2.215 60.179 58.000 -0.061 0.000 1.282 460 F CB -0.309 38.549 39.000 -0.236 0.000 1.010 460 F HN 0.320 nan 8.300 nan 0.000 0.485 461 H N -0.875 118.528 119.070 0.555 0.000 2.538 461 H HA 0.143 4.685 4.556 -0.022 0.000 0.286 461 H C 0.069 175.644 175.328 0.412 0.000 1.035 461 H CA 0.091 56.423 56.048 0.473 0.000 1.169 461 H CB -0.170 29.850 29.762 0.430 0.000 1.417 461 H HN 0.248 nan 8.280 nan 0.000 0.567 462 Q N 1.776 121.851 119.800 0.459 0.000 2.333 462 Q HA 0.192 4.519 4.340 -0.022 0.000 0.265 462 Q C -0.691 175.548 176.000 0.399 0.000 0.989 462 Q CA -0.530 55.494 55.803 0.369 0.000 0.842 462 Q CB 1.133 30.054 28.738 0.304 0.000 1.262 462 Q HN 0.223 nan 8.270 nan 0.000 0.451 463 E N 3.410 123.783 120.200 0.287 0.000 2.373 463 E HA 0.302 4.639 4.350 -0.022 0.000 0.267 463 E C -0.471 176.267 176.600 0.231 0.000 1.032 463 E CA 0.251 56.785 56.400 0.224 0.000 0.889 463 E CB 0.847 30.641 29.700 0.157 0.000 0.984 463 E HN 0.595 nan 8.360 nan 0.000 0.425 464 M N 1.403 121.148 119.600 0.241 0.000 2.619 464 M HA 0.445 4.911 4.480 -0.022 0.000 0.297 464 M C -1.219 175.204 176.300 0.204 0.000 1.229 464 M CA -1.092 54.357 55.300 0.249 0.000 0.860 464 M CB 2.363 35.166 32.600 0.337 0.000 1.741 464 M HN 0.149 nan 8.290 nan 0.000 0.462 465 V N 1.123 121.174 119.914 0.229 0.000 2.487 465 V HA 0.413 4.520 4.120 -0.022 0.000 0.298 465 V C -0.720 175.574 176.094 0.333 0.000 1.028 465 V CA -0.777 61.687 62.300 0.272 0.000 0.860 465 V CB 1.652 33.655 31.823 0.300 0.000 0.991 465 V HN 0.878 nan 8.190 nan 0.000 0.427 466 N N 3.614 122.491 118.700 0.294 0.000 2.408 466 N HA 0.659 5.386 4.740 -0.022 0.000 0.280 466 N C -1.649 174.063 175.510 0.337 0.000 1.002 466 N CA -0.312 52.860 53.050 0.204 0.000 0.907 466 N CB 1.631 40.200 38.487 0.137 0.000 1.161 466 N HN 0.757 nan 8.380 nan 0.000 0.488 467 Y N 1.017 121.366 120.300 0.081 0.000 2.677 467 Y HA 0.438 4.974 4.550 -0.023 0.000 0.334 467 Y C -1.838 174.137 175.900 0.124 0.000 1.196 467 Y CA -1.417 56.747 58.100 0.107 0.000 1.059 467 Y CB 0.584 39.100 38.460 0.093 0.000 1.315 467 Y HN 0.285 nan 8.280 nan 0.000 0.455 468 F N 3.209 123.246 119.950 0.145 0.000 2.405 468 F HA 0.738 5.252 4.527 -0.021 0.000 0.355 468 F C -1.329 174.519 175.800 0.080 0.000 1.121 468 F CA -0.651 57.379 58.000 0.050 0.000 1.112 468 F CB 0.496 39.527 39.000 0.052 0.000 1.126 468 F HN 0.486 nan 8.300 nan 0.000 0.481 469 L N 5.217 126.145 121.223 -0.492 0.000 2.365 469 L HA 0.456 4.783 4.340 -0.022 0.000 0.273 469 L C -0.396 176.124 176.870 -0.582 0.000 1.000 469 L CA -0.834 53.820 54.840 -0.310 0.000 0.819 469 L CB 2.105 44.053 42.059 -0.184 0.000 1.284 469 L HN 0.519 nan 8.230 nan 0.000 0.418 470 S N 2.589 118.137 115.700 -0.253 0.000 2.501 470 S HA 0.631 5.088 4.470 -0.022 0.000 0.301 470 S C -2.509 172.041 174.600 -0.083 0.000 1.096 470 S CA -1.447 56.641 58.200 -0.187 0.000 1.063 470 S CB 1.771 65.012 63.200 0.067 0.000 1.042 470 S HN 0.242 nan 8.310 nan 0.000 0.494 471 P HA 0.416 nan 4.420 nan 0.000 0.269 471 P C -1.282 175.788 177.300 -0.383 0.000 1.217 471 P CA -0.027 62.923 63.100 -0.249 0.000 0.783 471 P CB 0.601 32.124 31.700 -0.295 0.000 0.898 472 A N 1.174 123.738 122.820 -0.428 0.000 2.586 472 A HA 0.683 4.990 4.320 -0.022 0.000 0.290 472 A C -1.723 175.580 177.584 -0.468 0.000 1.086 472 A CA -0.500 51.245 52.037 -0.486 0.000 0.665 472 A CB 0.668 19.303 19.000 -0.609 0.000 1.279 472 A HN 0.322 nan 8.150 nan 0.000 0.423 473 F N 0.715 120.546 119.950 -0.199 0.000 2.420 473 F HA 0.688 5.202 4.527 -0.020 0.000 0.342 473 F C 0.910 176.640 175.800 -0.115 0.000 1.113 473 F CA -0.002 57.903 58.000 -0.159 0.000 1.059 473 F CB 1.850 40.684 39.000 -0.276 0.000 1.128 473 F HN 0.515 nan 8.300 nan 0.000 0.475 474 R N 1.875 122.454 120.500 0.132 0.000 2.803 474 R HA 0.459 4.785 4.340 -0.022 0.000 0.276 474 R C -1.363 174.986 176.300 0.081 0.000 0.978 474 R CA -1.087 55.069 56.100 0.094 0.000 0.939 474 R CB 1.911 32.308 30.300 0.163 0.000 1.179 474 R HN 0.563 nan 8.270 nan 0.000 0.472 475 Y N 1.273 121.679 120.300 0.177 0.000 2.314 475 Y HA 0.140 4.678 4.550 -0.021 0.000 0.334 475 Y C 0.622 176.557 175.900 0.058 0.000 1.266 475 Y CA 0.163 58.358 58.100 0.159 0.000 1.391 475 Y CB 1.113 39.735 38.460 0.271 0.000 1.306 475 Y HN 0.445 nan 8.280 nan 0.000 0.558 476 Q N 2.034 121.938 119.800 0.172 0.000 2.418 476 Q HA 0.528 4.855 4.340 -0.022 0.000 0.282 476 Q C -3.098 172.833 176.000 -0.114 0.000 1.044 476 Q CA -2.301 53.512 55.803 0.016 0.000 0.813 476 Q CB 2.062 30.816 28.738 0.026 0.000 1.428 476 Q HN 0.335 nan 8.270 nan 0.000 0.402 477 P HA 0.083 nan 4.420 nan 0.000 0.269 477 P C -0.819 176.235 177.300 -0.409 0.000 1.215 477 P CA -0.044 62.873 63.100 -0.306 0.000 0.780 477 P CB 0.518 32.059 31.700 -0.265 0.000 0.898 478 D N 3.188 123.196 120.400 -0.652 0.000 2.425 478 D HA 0.016 4.643 4.640 -0.022 0.000 0.247 478 D C -0.980 174.728 176.300 -0.986 0.000 1.147 478 D CA -1.030 52.314 54.000 -1.093 0.000 0.879 478 D CB 0.645 40.202 40.800 -2.071 0.000 1.179 478 D HN 0.296 nan 8.370 nan 0.000 0.456 479 P HA -0.149 nan 4.420 nan 0.000 0.220 479 P C 1.090 178.078 177.300 -0.520 0.000 1.144 479 P CA 1.134 63.891 63.100 -0.572 0.000 0.800 479 P CB -0.108 31.253 31.700 -0.565 0.000 0.772 480 W N 0.357 121.191 121.300 -0.776 0.000 3.345 480 W HA 0.386 5.032 4.660 -0.022 0.000 0.282 480 W C 0.235 176.621 176.519 -0.222 0.000 1.302 480 W CA -0.532 56.512 57.345 -0.502 0.000 1.724 480 W CB -0.471 28.646 29.460 -0.572 0.000 1.104 480 W HN -0.192 nan 8.180 nan 0.000 0.694 481 K N 0.000 120.156 120.400 -0.406 0.000 2.780 481 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 481 K CA 0.000 56.115 56.287 -0.286 0.000 0.838 481 K CB 0.000 32.244 32.500 -0.427 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543