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 3n69_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLMLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRD DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.390 176.600 -0.351 0.000 0.988 69 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 69 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 70 F N 3.729 123.687 119.950 0.014 0.000 2.495 70 F HA 0.510 5.038 4.527 0.002 0.000 0.327 70 F C -2.167 173.708 175.800 0.126 0.000 1.103 70 F CA -2.277 55.747 58.000 0.041 0.000 0.949 70 F CB 1.282 40.305 39.000 0.037 0.000 1.142 70 F HN -0.090 nan 8.300 nan 0.000 0.457 71 P HA 0.121 nan 4.420 nan 0.000 0.271 71 P C -0.714 176.710 177.300 0.207 0.000 1.216 71 P CA -0.463 62.759 63.100 0.203 0.000 0.771 71 P CB 0.867 32.646 31.700 0.131 0.000 0.864 72 R N 2.321 122.894 120.500 0.122 0.000 2.340 72 R HA 0.370 4.711 4.340 0.002 0.000 0.300 72 R C -1.071 175.158 176.300 -0.120 0.000 1.069 72 R CA -0.400 55.593 56.100 -0.177 0.000 0.984 72 R CB 0.380 30.609 30.300 -0.118 0.000 1.003 72 R HN 0.257 nan 8.270 nan 0.000 0.459 73 V N 5.194 124.994 119.914 -0.190 0.000 2.444 73 V HA 0.329 4.450 4.120 0.002 0.000 0.294 73 V C -0.433 175.586 176.094 -0.124 0.000 1.022 73 V CA -0.763 61.492 62.300 -0.075 0.000 0.850 73 V CB 1.420 33.230 31.823 -0.022 0.000 0.992 73 V HN 0.746 nan 8.190 nan 0.000 0.426 74 K N 3.877 124.228 120.400 -0.083 0.000 2.270 74 K HA 0.435 4.756 4.320 0.002 0.000 0.255 74 K C -0.451 176.074 176.600 -0.125 0.000 0.936 74 K CA -0.644 55.515 56.287 -0.213 0.000 0.809 74 K CB 1.502 33.740 32.500 -0.436 0.000 1.131 74 K HN 0.679 nan 8.250 nan 0.000 0.427 75 N N 4.223 122.834 118.700 -0.148 0.000 2.426 75 N HA 0.080 4.821 4.740 0.002 0.000 0.257 75 N C -0.367 175.089 175.510 -0.089 0.000 1.002 75 N CA -0.274 52.777 53.050 0.001 0.000 0.942 75 N CB 0.461 38.970 38.487 0.037 0.000 1.112 75 N HN 0.703 nan 8.380 nan 0.000 0.499 76 W N 2.038 123.416 121.300 0.130 0.000 2.905 76 W HA 0.127 4.788 4.660 0.002 0.000 0.251 76 W C 2.056 178.630 176.519 0.092 0.000 1.305 76 W CA -0.156 57.259 57.345 0.116 0.000 1.465 76 W CB 0.321 29.871 29.460 0.150 0.000 1.122 76 W HN 0.659 nan 8.180 nan 0.000 0.659 77 E N 0.285 120.627 120.200 0.237 0.000 2.122 77 E HA -0.086 4.265 4.350 0.002 0.000 0.190 77 E C 1.625 178.249 176.600 0.039 0.000 0.977 77 E CA 0.933 57.376 56.400 0.071 0.000 0.820 77 E CB -0.080 29.614 29.700 -0.009 0.000 0.770 77 E HN 0.273 nan 8.360 nan 0.000 0.462 78 L N -1.159 120.081 121.223 0.028 0.000 2.638 78 L HA 0.346 4.687 4.340 0.002 0.000 0.232 78 L C 1.441 178.284 176.870 -0.045 0.000 1.099 78 L CA 0.371 55.208 54.840 -0.005 0.000 0.883 78 L CB 0.856 42.915 42.059 -0.000 0.000 1.136 78 L HN 0.365 nan 8.230 nan 0.000 0.492 79 G N 0.646 109.389 108.800 -0.095 0.000 2.184 79 G HA2 -0.325 3.636 3.960 0.002 0.000 0.264 79 G HA3 -0.325 3.636 3.960 0.002 0.000 0.264 79 G C 0.420 175.212 174.900 -0.179 0.000 0.975 79 G CA 0.513 45.511 45.100 -0.170 0.000 0.642 79 G HN 0.467 nan 8.290 nan 0.000 0.536 80 S N -0.597 115.020 115.700 -0.138 0.000 2.601 80 S HA 0.779 5.250 4.470 0.002 0.000 0.271 80 S C -0.045 174.455 174.600 -0.166 0.000 1.305 80 S CA -0.477 57.649 58.200 -0.122 0.000 1.022 80 S CB 2.307 65.463 63.200 -0.074 0.000 0.940 80 S HN 0.620 nan 8.310 nan 0.000 0.525 81 I N 1.482 121.955 120.570 -0.162 0.000 2.647 81 I HA 0.537 4.708 4.170 0.002 0.000 0.295 81 I C -0.126 175.861 176.117 -0.217 0.000 1.078 81 I CA -0.267 60.898 61.300 -0.225 0.000 1.048 81 I CB 2.710 40.559 38.000 -0.251 0.000 1.239 81 I HN 1.042 nan 8.210 nan 0.000 0.421 82 T N 0.855 115.240 114.554 -0.282 0.000 2.865 82 T HA 0.622 4.973 4.350 0.002 0.000 0.294 82 T C -1.269 173.174 174.700 -0.429 0.000 1.119 82 T CA -0.836 61.131 62.100 -0.222 0.000 1.007 82 T CB 1.501 70.312 68.868 -0.095 0.000 1.225 82 T HN 0.254 nan 8.240 nan 0.000 0.515 83 Y N 0.118 120.406 120.300 -0.020 0.000 2.376 83 Y HA 0.479 5.030 4.550 0.002 0.000 0.340 83 Y C -0.054 175.836 175.900 -0.017 0.000 0.965 83 Y CA -0.919 57.177 58.100 -0.006 0.000 1.078 83 Y CB 1.719 40.160 38.460 -0.033 0.000 1.193 83 Y HN 0.702 nan 8.280 nan 0.000 0.452 84 D N 2.005 122.503 120.400 0.162 0.000 2.347 84 D HA 0.098 4.739 4.640 0.002 0.000 0.235 84 D C 0.618 176.983 176.300 0.109 0.000 1.149 84 D CA 0.074 54.144 54.000 0.115 0.000 0.850 84 D CB 1.371 42.257 40.800 0.144 0.000 1.061 84 D HN 0.798 nan 8.370 nan 0.000 0.487 85 T N 1.198 115.738 114.554 -0.025 0.000 3.015 85 T HA -0.047 4.304 4.350 0.002 0.000 0.250 85 T C 1.881 176.580 174.700 -0.002 0.000 1.057 85 T CA -0.248 61.768 62.100 -0.139 0.000 1.066 85 T CB 0.102 68.721 68.868 -0.415 0.000 0.959 85 T HN 0.249 nan 8.240 nan 0.000 0.488 86 L N 2.650 123.870 121.223 -0.006 0.000 2.079 86 L HA -0.014 4.327 4.340 0.002 0.000 0.210 86 L C 2.664 179.460 176.870 -0.125 0.000 1.081 86 L CA 1.382 56.227 54.840 0.008 0.000 0.752 86 L CB -0.962 41.161 42.059 0.107 0.000 0.896 86 L HN 0.678 nan 8.230 nan 0.000 0.433 87 C N -1.628 117.425 119.300 -0.412 0.000 2.409 87 C HA 0.032 4.493 4.460 0.002 0.000 0.288 87 C C 2.704 177.462 174.990 -0.388 0.000 1.395 87 C CA 0.184 58.593 59.018 -1.015 0.000 1.792 87 C CB -2.297 24.781 27.740 -1.103 0.000 1.847 87 C HN 0.567 nan 8.230 nan 0.000 0.534 88 A N -0.146 122.610 122.820 -0.107 0.000 2.168 88 A HA -0.006 4.315 4.320 0.002 0.000 0.215 88 A C 2.206 179.784 177.584 -0.009 0.000 1.152 88 A CA 0.986 53.013 52.037 -0.016 0.000 0.716 88 A CB -0.395 18.691 19.000 0.142 0.000 0.794 88 A HN 0.650 nan 8.150 nan 0.000 0.465 89 Q N 0.154 119.948 119.800 -0.011 0.000 2.451 89 Q HA 0.059 4.400 4.340 0.002 0.000 0.206 89 Q C 0.776 176.802 176.000 0.043 0.000 0.947 89 Q CA 0.325 56.146 55.803 0.030 0.000 0.937 89 Q CB -0.432 28.339 28.738 0.055 0.000 1.025 89 Q HN 0.500 nan 8.270 nan 0.000 0.511 90 S N 1.037 116.751 115.700 0.022 0.000 2.533 90 S HA 0.033 4.504 4.470 0.002 0.000 0.282 90 S C 0.854 175.482 174.600 0.047 0.000 1.304 90 S CA -0.048 58.194 58.200 0.070 0.000 1.063 90 S CB 0.475 63.732 63.200 0.096 0.000 0.881 90 S HN 0.139 nan 8.310 nan 0.000 0.493 91 Q N 2.605 122.439 119.800 0.057 0.000 2.217 91 Q HA 0.253 4.594 4.340 0.002 0.000 0.217 91 Q C -0.172 175.851 176.000 0.039 0.000 0.844 91 Q CA 0.121 55.949 55.803 0.042 0.000 0.957 91 Q CB 0.673 29.439 28.738 0.046 0.000 1.127 91 Q HN 0.660 nan 8.270 nan 0.000 0.503 92 Q N 1.149 120.978 119.800 0.048 0.000 2.304 92 Q HA 0.210 4.551 4.340 0.002 0.000 0.270 92 Q C -1.393 174.634 176.000 0.046 0.000 1.035 92 Q CA -0.384 55.444 55.803 0.041 0.000 0.781 92 Q CB 1.910 30.672 28.738 0.041 0.000 1.261 92 Q HN 0.072 nan 8.270 nan 0.000 0.444 93 D N 1.757 122.177 120.400 0.033 0.000 2.389 93 D HA 0.271 4.912 4.640 0.002 0.000 0.247 93 D C 0.387 176.707 176.300 0.034 0.000 1.128 93 D CA 0.355 54.375 54.000 0.032 0.000 0.884 93 D CB 1.197 42.010 40.800 0.020 0.000 1.194 93 D HN 0.649 nan 8.370 nan 0.000 0.441 94 G N 1.364 110.187 108.800 0.040 0.000 2.510 94 G HA2 0.332 4.293 3.960 0.002 0.000 0.280 94 G HA3 0.332 4.293 3.960 0.002 0.000 0.280 94 G C -1.390 173.523 174.900 0.023 0.000 1.386 94 G CA -0.599 44.521 45.100 0.033 0.000 1.047 94 G HN 0.362 nan 8.290 nan 0.000 0.527 95 P HA 0.178 nan 4.420 nan 0.000 0.245 95 P C 0.195 177.503 177.300 0.014 0.000 1.203 95 P CA -0.070 63.037 63.100 0.013 0.000 0.792 95 P CB 0.136 31.841 31.700 0.009 0.000 0.997 96 C N 0.966 120.277 119.300 0.018 0.000 2.534 96 C HA 0.600 5.061 4.460 0.002 0.000 0.385 96 C C 1.083 176.081 174.990 0.012 0.000 1.264 96 C CA 0.024 59.052 59.018 0.016 0.000 2.342 96 C CB 0.800 28.553 27.740 0.022 0.000 2.564 96 C HN 0.379 nan 8.230 nan 0.000 0.603 97 T N -1.091 113.468 114.554 0.008 0.000 2.864 97 T HA 0.470 4.821 4.350 0.002 0.000 0.289 97 T C -2.355 172.347 174.700 0.002 0.000 1.082 97 T CA -1.207 60.895 62.100 0.004 0.000 1.009 97 T CB 1.275 70.144 68.868 0.002 0.000 1.234 97 T HN 0.282 nan 8.240 nan 0.000 0.526 98 P HA -0.019 nan 4.420 nan 0.000 0.218 98 P C 1.582 178.881 177.300 -0.003 0.000 1.148 98 P CA 0.726 63.825 63.100 -0.002 0.000 0.822 98 P CB 0.056 31.753 31.700 -0.005 0.000 0.784 99 R N 0.186 120.685 120.500 -0.003 0.000 2.081 99 R HA -0.090 4.251 4.340 0.002 0.000 0.235 99 R C 0.596 176.894 176.300 -0.003 0.000 1.131 99 R CA 1.093 57.191 56.100 -0.003 0.000 0.960 99 R CB 0.039 30.337 30.300 -0.003 0.000 0.856 99 R HN 0.088 nan 8.270 nan 0.000 0.436 100 R N 0.093 120.592 120.500 -0.002 0.000 2.594 100 R HA 0.164 4.505 4.340 0.002 0.000 0.265 100 R C -1.825 174.475 176.300 0.000 0.000 1.070 100 R CA -0.742 55.357 56.100 -0.002 0.000 0.909 100 R CB 0.145 30.444 30.300 -0.002 0.000 1.243 100 R HN 0.118 nan 8.270 nan 0.000 0.455 101 C N 3.808 123.108 119.300 -0.001 0.000 2.347 101 C HA 0.554 5.015 4.460 0.002 0.000 0.353 101 C C 0.218 175.212 174.990 0.007 0.000 1.273 101 C CA -0.554 58.466 59.018 0.003 0.000 1.861 101 C CB -0.560 27.178 27.740 -0.004 0.000 2.420 101 C HN 0.665 nan 8.230 nan 0.000 0.542 102 L N 6.225 127.456 121.223 0.013 0.000 3.110 102 L HA 0.345 4.686 4.340 0.002 0.000 0.266 102 L C 1.993 178.879 176.870 0.027 0.000 1.257 102 L CA 0.663 55.513 54.840 0.017 0.000 1.038 102 L CB -0.205 41.861 42.059 0.013 0.000 1.395 102 L HN 1.052 nan 8.230 nan 0.000 0.566 103 G N -0.521 108.299 108.800 0.033 0.000 2.498 103 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 103 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 103 G C 1.442 176.390 174.900 0.080 0.000 1.119 103 G CA 1.096 46.227 45.100 0.051 0.000 0.766 103 G HN 0.514 nan 8.290 nan 0.000 0.552 104 S N -0.332 115.413 115.700 0.076 0.000 2.593 104 S HA 0.312 4.783 4.470 0.002 0.000 0.217 104 S C 0.882 175.544 174.600 0.103 0.000 0.966 104 S CA -0.473 57.791 58.200 0.107 0.000 0.914 104 S CB -0.082 63.165 63.200 0.079 0.000 0.776 104 S HN 0.101 nan 8.310 nan 0.000 0.523 105 L N 1.747 123.012 121.223 0.069 0.000 2.367 105 L HA 0.288 4.629 4.340 0.002 0.000 0.275 105 L C 1.559 178.465 176.870 0.061 0.000 1.129 105 L CA -0.054 54.816 54.840 0.050 0.000 0.839 105 L CB 0.633 42.705 42.059 0.020 0.000 1.133 105 L HN 0.323 nan 8.230 nan 0.000 0.453 106 M N 3.091 122.729 119.600 0.064 0.000 2.288 106 M HA 0.061 4.542 4.480 0.002 0.000 0.266 106 M C 0.161 176.419 176.300 -0.071 0.000 1.072 106 M CA 1.294 56.638 55.300 0.073 0.000 1.132 106 M CB 0.335 33.005 32.600 0.117 0.000 1.386 106 M HN 0.444 nan 8.290 nan 0.000 0.432 107 L N -0.459 120.712 121.223 -0.086 0.000 2.370 107 L HA 0.467 4.808 4.340 0.002 0.000 0.266 107 L C -2.315 174.518 176.870 -0.061 0.000 1.002 107 L CA -2.259 52.503 54.840 -0.130 0.000 0.818 107 L CB 1.405 43.369 42.059 -0.158 0.000 1.325 107 L HN -0.142 nan 8.230 nan 0.000 0.418 108 P HA 0.180 nan 4.420 nan 0.000 0.269 108 P C -0.632 176.659 177.300 -0.014 0.000 1.209 108 P CA -0.425 62.664 63.100 -0.017 0.000 0.776 108 P CB 0.648 32.346 31.700 -0.003 0.000 0.876 122 A N -0.199 122.627 122.820 0.010 0.000 1.969 122 A HA -0.120 4.201 4.320 0.002 0.000 0.218 122 A C 1.780 179.367 177.584 0.006 0.000 1.169 122 A CA 1.992 54.036 52.037 0.011 0.000 0.635 122 A CB -0.647 18.360 19.000 0.011 0.000 0.810 122 A HN 0.545 nan 8.150 nan 0.000 0.445 123 E N -0.258 119.945 120.200 0.004 0.000 2.077 123 E HA -0.255 4.096 4.350 0.002 0.000 0.193 123 E C 2.105 178.709 176.600 0.005 0.000 0.989 123 E CA 1.325 57.726 56.400 0.002 0.000 0.800 123 E CB -0.403 29.298 29.700 0.002 0.000 0.746 123 E HN 0.807 nan 8.360 nan 0.000 0.452 124 Q N 0.611 120.417 119.800 0.009 0.000 2.046 124 Q HA -0.150 4.190 4.340 0.002 0.000 0.200 124 Q C 2.438 178.451 176.000 0.021 0.000 0.975 124 Q CA 0.924 56.735 55.803 0.014 0.000 0.836 124 Q CB -0.089 28.657 28.738 0.013 0.000 0.896 124 Q HN 0.196 nan 8.270 nan 0.000 0.428 125 L N 0.759 121.996 121.223 0.024 0.000 2.042 125 L HA -0.188 4.153 4.340 0.002 0.000 0.210 125 L C 2.195 179.078 176.870 0.021 0.000 1.076 125 L CA 1.380 56.244 54.840 0.041 0.000 0.749 125 L CB -0.709 41.383 42.059 0.055 0.000 0.893 125 L HN 0.269 nan 8.230 nan 0.000 0.432 126 L N -0.427 120.792 121.223 -0.007 0.000 2.042 126 L HA -0.207 4.134 4.340 0.002 0.000 0.210 126 L C 2.802 179.657 176.870 -0.025 0.000 1.076 126 L CA 2.188 57.002 54.840 -0.044 0.000 0.749 126 L CB -0.874 41.163 42.059 -0.036 0.000 0.893 126 L HN 0.652 nan 8.230 nan 0.000 0.432 127 S N -2.084 113.619 115.700 0.004 0.000 2.406 127 S HA -0.198 4.273 4.470 0.002 0.000 0.228 127 S C 1.863 176.494 174.600 0.052 0.000 1.020 127 S CA 0.862 59.075 58.200 0.022 0.000 0.965 127 S CB -0.527 62.686 63.200 0.022 0.000 0.798 127 S HN 0.594 nan 8.310 nan 0.000 0.488 128 Q N 1.216 121.053 119.800 0.062 0.000 2.119 128 Q HA 0.076 4.417 4.340 0.002 0.000 0.201 128 Q C 2.595 178.690 176.000 0.158 0.000 0.972 128 Q CA 1.371 57.236 55.803 0.103 0.000 0.847 128 Q CB -0.535 28.257 28.738 0.089 0.000 0.903 128 Q HN 0.762 nan 8.270 nan 0.000 0.433 129 A N 1.245 124.126 122.820 0.102 0.000 1.877 129 A HA -0.204 4.117 4.320 0.002 0.000 0.216 129 A C 2.003 179.662 177.584 0.125 0.000 1.186 129 A CA 1.299 53.386 52.037 0.083 0.000 0.620 129 A CB -0.398 18.391 19.000 -0.352 0.000 0.822 129 A HN 0.194 nan 8.150 nan 0.000 0.443 130 R N -0.440 120.093 120.500 0.054 0.000 2.070 130 R HA -0.145 4.196 4.340 0.002 0.000 0.233 130 R C 1.743 178.122 176.300 0.131 0.000 1.137 130 R CA 1.658 57.802 56.100 0.073 0.000 0.945 130 R CB -0.518 29.800 30.300 0.030 0.000 0.845 130 R HN 0.469 nan 8.270 nan 0.000 0.430 131 D N 0.056 120.537 120.400 0.136 0.000 2.149 131 D HA -0.180 4.461 4.640 0.002 0.000 0.198 131 D C 1.507 177.927 176.300 0.199 0.000 0.990 131 D CA 0.987 55.075 54.000 0.147 0.000 0.839 131 D CB -0.259 40.621 40.800 0.133 0.000 0.948 131 D HN 0.102 nan 8.370 nan 0.000 0.460 132 F N 1.184 121.220 119.950 0.144 0.000 2.113 132 F HA -0.140 4.388 4.527 0.002 0.000 0.297 132 F C 2.006 177.949 175.800 0.238 0.000 1.103 132 F CA 0.983 59.104 58.000 0.201 0.000 1.248 132 F CB -0.116 39.008 39.000 0.207 0.000 0.999 132 F HN -0.151 nan 8.300 nan 0.000 0.475 133 I N 0.935 121.553 120.570 0.080 0.000 2.226 133 I HA -0.296 3.875 4.170 0.002 0.000 0.245 133 I C 1.958 178.110 176.117 0.057 0.000 1.100 133 I CA 1.190 62.528 61.300 0.064 0.000 1.374 133 I CB -1.585 36.556 38.000 0.235 0.000 1.057 133 I HN 0.242 nan 8.210 nan 0.000 0.413 134 N N 0.898 119.656 118.700 0.098 0.000 2.120 134 N HA -0.189 4.552 4.740 0.002 0.000 0.188 134 N C 1.842 177.304 175.510 -0.080 0.000 1.024 134 N CA 1.065 54.153 53.050 0.064 0.000 0.852 134 N CB -0.332 38.240 38.487 0.142 0.000 1.003 134 N HN 0.492 nan 8.380 nan 0.000 0.424 135 Q N -0.423 119.334 119.800 -0.072 0.000 2.061 135 Q HA -0.193 4.147 4.340 0.002 0.000 0.204 135 Q C 1.852 177.634 176.000 -0.364 0.000 0.984 135 Q CA 1.433 57.192 55.803 -0.073 0.000 0.846 135 Q CB -0.281 28.528 28.738 0.119 0.000 0.902 135 Q HN 0.469 nan 8.270 nan 0.000 0.421 136 Y N -0.137 119.714 120.300 -0.749 0.000 2.128 136 Y HA -0.311 4.240 4.550 0.002 0.000 0.284 136 Y C 1.752 177.119 175.900 -0.888 0.000 1.154 136 Y CA 1.739 59.130 58.100 -1.182 0.000 1.149 136 Y CB -0.377 37.488 38.460 -0.991 0.000 0.976 136 Y HN 0.108 nan 8.280 nan 0.000 0.505 137 Y N -0.654 119.267 120.300 -0.632 0.000 2.293 137 Y HA -0.198 4.353 4.550 0.002 0.000 0.291 137 Y C 3.055 178.634 175.900 -0.535 0.000 1.137 137 Y CA 1.658 59.366 58.100 -0.654 0.000 1.202 137 Y CB -0.732 37.217 38.460 -0.851 0.000 0.990 137 Y HN 0.273 nan 8.280 nan 0.000 0.537 138 S N -0.534 114.966 115.700 -0.333 0.000 2.368 138 S HA -0.207 4.264 4.470 0.002 0.000 0.224 138 S C 2.365 176.803 174.600 -0.270 0.000 1.029 138 S CA 1.476 59.543 58.200 -0.222 0.000 0.988 138 S CB -0.781 62.342 63.200 -0.128 0.000 0.838 138 S HN 0.538 nan 8.310 nan 0.000 0.462 139 S N 2.244 117.690 115.700 -0.424 0.000 2.399 139 S HA -0.079 4.392 4.470 0.002 0.000 0.231 139 S C 1.692 176.060 174.600 -0.388 0.000 1.022 139 S CA 1.100 59.075 58.200 -0.376 0.000 0.983 139 S CB -1.067 61.798 63.200 -0.557 0.000 0.803 139 S HN 0.886 nan 8.310 nan 0.000 0.480 140 I N -1.588 118.648 120.570 -0.557 0.000 3.855 140 I HA 0.323 4.494 4.170 0.002 0.000 0.327 140 I C -0.115 175.850 176.117 -0.253 0.000 1.359 140 I CA -0.594 60.452 61.300 -0.424 0.000 1.142 140 I CB -0.310 37.337 38.000 -0.589 0.000 1.041 140 I HN 0.004 nan 8.210 nan 0.000 0.403 141 K N 1.286 121.564 120.400 -0.203 0.000 3.177 141 K HA -0.208 4.113 4.320 0.002 0.000 0.266 141 K C -0.317 176.238 176.600 -0.074 0.000 0.937 141 K CA 0.716 56.934 56.287 -0.115 0.000 0.702 141 K CB -1.938 30.515 32.500 -0.078 0.000 1.365 141 K HN 0.613 nan 8.250 nan 0.000 0.466 142 R N 0.237 120.698 120.500 -0.065 0.000 2.662 142 R HA 0.132 4.473 4.340 0.002 0.000 0.396 142 R C -0.416 175.939 176.300 0.092 0.000 1.096 142 R CA -0.330 55.796 56.100 0.044 0.000 1.081 142 R CB 0.638 31.015 30.300 0.129 0.000 1.382 142 R HN 0.202 nan 8.270 nan 0.000 0.580 143 S N 0.224 115.942 115.700 0.030 0.000 2.544 143 S HA 0.239 4.710 4.470 0.002 0.000 0.290 143 S C 1.350 176.056 174.600 0.176 0.000 1.276 143 S CA 1.133 59.400 58.200 0.111 0.000 1.075 143 S CB 0.721 63.954 63.200 0.056 0.000 0.849 143 S HN 0.696 nan 8.310 nan 0.000 0.494 144 G N 2.494 111.484 108.800 0.317 0.000 2.176 144 G HA2 -0.315 3.646 3.960 0.002 0.000 0.253 144 G HA3 -0.315 3.646 3.960 0.002 0.000 0.253 144 G C 0.334 175.247 174.900 0.022 0.000 0.979 144 G CA 0.212 45.355 45.100 0.072 0.000 0.641 144 G HN 1.138 nan 8.290 nan 0.000 0.530 145 S N -0.297 115.440 115.700 0.062 0.000 2.606 145 S HA 0.465 4.936 4.470 0.002 0.000 0.257 145 S C 1.388 175.974 174.600 -0.024 0.000 1.327 145 S CA 0.562 58.778 58.200 0.026 0.000 0.984 145 S CB 1.098 64.338 63.200 0.067 0.000 0.941 145 S HN 0.243 nan 8.310 nan 0.000 0.576 146 Q N 0.866 120.657 119.800 -0.015 0.000 1.975 146 Q HA -0.154 4.187 4.340 0.002 0.000 0.205 146 Q C 2.732 178.703 176.000 -0.048 0.000 0.990 146 Q CA 2.099 57.884 55.803 -0.030 0.000 0.845 146 Q CB -1.394 27.340 28.738 -0.006 0.000 0.913 146 Q HN 0.952 nan 8.270 nan 0.000 0.420 147 A N 0.521 123.338 122.820 -0.005 0.000 1.927 147 A HA -0.283 4.038 4.320 0.002 0.000 0.220 147 A C 1.966 179.416 177.584 -0.223 0.000 1.185 147 A CA 2.145 54.190 52.037 0.013 0.000 0.639 147 A CB -1.130 17.980 19.000 0.183 0.000 0.820 147 A HN 0.634 nan 8.150 nan 0.000 0.451 148 H N -0.980 117.713 119.070 -0.628 0.000 2.353 148 H HA -0.110 4.447 4.556 0.002 0.000 0.300 148 H C 1.952 176.985 175.328 -0.491 0.000 1.090 148 H CA 1.175 56.576 56.048 -1.079 0.000 1.327 148 H CB 0.157 29.449 29.762 -0.783 0.000 1.383 148 H HN 0.471 nan 8.280 nan 0.000 0.508 149 E N 0.884 120.901 120.200 -0.305 0.000 2.047 149 E HA -0.152 4.199 4.350 0.002 0.000 0.191 149 E C 2.138 178.641 176.600 -0.162 0.000 0.987 149 E CA 0.936 57.175 56.400 -0.267 0.000 0.799 149 E CB -0.211 29.377 29.700 -0.186 0.000 0.752 149 E HN 0.641 nan 8.360 nan 0.000 0.449 150 E N 0.473 120.608 120.200 -0.108 0.000 2.110 150 E HA -0.187 4.164 4.350 0.002 0.000 0.193 150 E C 2.120 178.706 176.600 -0.023 0.000 0.988 150 E CA 1.027 57.397 56.400 -0.049 0.000 0.804 150 E CB -0.012 29.678 29.700 -0.017 0.000 0.745 150 E HN -0.083 nan 8.360 nan 0.000 0.458 151 R N 0.810 121.292 120.500 -0.029 0.000 2.075 151 R HA -0.051 4.290 4.340 0.002 0.000 0.232 151 R C 1.945 178.263 176.300 0.030 0.000 1.126 151 R CA 1.180 57.310 56.100 0.050 0.000 0.963 151 R CB -0.504 29.885 30.300 0.148 0.000 0.858 151 R HN 0.168 nan 8.270 nan 0.000 0.435 152 L N 0.220 121.427 121.223 -0.027 0.000 2.046 152 L HA -0.203 4.138 4.340 0.002 0.000 0.208 152 L C 2.551 179.391 176.870 -0.050 0.000 1.077 152 L CA 1.689 56.503 54.840 -0.043 0.000 0.747 152 L CB -0.496 41.501 42.059 -0.104 0.000 0.896 152 L HN 0.297 nan 8.230 nan 0.000 0.432 153 Q N -0.083 119.686 119.800 -0.052 0.000 2.061 153 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 153 Q C 2.148 178.141 176.000 -0.012 0.000 0.984 153 Q CA 1.922 57.704 55.803 -0.035 0.000 0.846 153 Q CB -0.189 28.529 28.738 -0.034 0.000 0.902 153 Q HN 0.525 nan 8.270 nan 0.000 0.421 154 E N -0.087 120.119 120.200 0.009 0.000 2.058 154 E HA -0.200 4.151 4.350 0.002 0.000 0.194 154 E C 2.125 178.746 176.600 0.036 0.000 0.997 154 E CA 1.553 57.976 56.400 0.038 0.000 0.801 154 E CB -0.102 29.640 29.700 0.071 0.000 0.746 154 E HN 0.138 nan 8.360 nan 0.000 0.450 155 V N 2.073 121.986 119.914 -0.000 0.000 2.255 155 V HA -0.281 3.840 4.120 0.002 0.000 0.247 155 V C 2.243 178.275 176.094 -0.103 0.000 1.051 155 V CA 1.943 64.181 62.300 -0.103 0.000 1.018 155 V CB -0.596 31.066 31.823 -0.267 0.000 0.641 155 V HN 0.258 nan 8.190 nan 0.000 0.445 156 E N 0.714 120.868 120.200 -0.076 0.000 2.049 156 E HA -0.299 4.052 4.350 0.002 0.000 0.198 156 E C 2.373 178.962 176.600 -0.019 0.000 1.007 156 E CA 1.771 58.140 56.400 -0.052 0.000 0.809 156 E CB -0.634 29.041 29.700 -0.041 0.000 0.749 156 E HN 0.593 nan 8.360 nan 0.000 0.450 157 A N 1.353 124.172 122.820 -0.002 0.000 1.908 157 A HA -0.261 4.060 4.320 0.002 0.000 0.218 157 A C 2.140 179.746 177.584 0.038 0.000 1.181 157 A CA 1.936 53.984 52.037 0.017 0.000 0.627 157 A CB -0.539 18.474 19.000 0.022 0.000 0.818 157 A HN 0.326 nan 8.150 nan 0.000 0.445 158 E N -0.443 119.792 120.200 0.059 0.000 2.028 158 E HA -0.108 4.243 4.350 0.002 0.000 0.191 158 E C 1.939 178.596 176.600 0.095 0.000 0.988 158 E CA 1.288 57.750 56.400 0.102 0.000 0.799 158 E CB -0.121 29.685 29.700 0.177 0.000 0.755 158 E HN 0.297 nan 8.360 nan 0.000 0.447 159 V N 1.411 121.366 119.914 0.068 0.000 2.287 159 V HA -0.315 3.806 4.120 0.002 0.000 0.248 159 V C 2.451 178.566 176.094 0.036 0.000 1.053 159 V CA 1.963 64.294 62.300 0.052 0.000 1.027 159 V CB -0.910 30.914 31.823 0.003 0.000 0.646 159 V HN 0.454 nan 8.190 nan 0.000 0.447 160 A N -0.946 121.886 122.820 0.021 0.000 2.024 160 A HA -0.197 4.124 4.320 0.002 0.000 0.220 160 A C 2.415 180.014 177.584 0.025 0.000 1.164 160 A CA 2.333 54.380 52.037 0.017 0.000 0.643 160 A CB -0.429 18.576 19.000 0.009 0.000 0.806 160 A HN 0.520 nan 8.150 nan 0.000 0.451 161 S N -1.972 113.750 115.700 0.035 0.000 2.483 161 S HA 0.005 4.476 4.470 0.002 0.000 0.221 161 S C 1.843 176.469 174.600 0.044 0.000 1.030 161 S CA 1.264 59.486 58.200 0.037 0.000 0.925 161 S CB 0.162 63.387 63.200 0.041 0.000 0.795 161 S HN 0.890 nan 8.310 nan 0.000 0.511 162 T N -3.025 111.563 114.554 0.056 0.000 2.969 162 T HA 0.442 4.793 4.350 0.002 0.000 0.258 162 T C 1.395 176.127 174.700 0.054 0.000 0.962 162 T CA 0.956 63.093 62.100 0.062 0.000 0.903 162 T CB 0.551 69.474 68.868 0.091 0.000 1.177 162 T HN 0.479 nan 8.240 nan 0.000 0.511 163 G N 0.302 109.132 108.800 0.051 0.000 2.176 163 G HA2 -0.163 3.798 3.960 0.002 0.000 0.253 163 G HA3 -0.163 3.798 3.960 0.002 0.000 0.253 163 G C 0.183 175.114 174.900 0.051 0.000 0.979 163 G CA 0.576 45.701 45.100 0.041 0.000 0.641 163 G HN 1.053 nan 8.290 nan 0.000 0.530 164 T N -1.532 113.067 114.554 0.074 0.000 2.665 164 T HA 0.699 5.050 4.350 0.002 0.000 0.303 164 T C -1.296 173.505 174.700 0.168 0.000 1.334 164 T CA 0.496 62.641 62.100 0.075 0.000 1.011 164 T CB 1.431 70.263 68.868 -0.061 0.000 1.573 164 T HN 1.614 nan 8.240 nan 0.000 0.492 165 Y N -0.747 119.441 120.300 -0.188 0.000 2.853 165 Y HA 0.840 5.391 4.550 0.002 0.000 0.326 165 Y C -1.706 173.950 175.900 -0.406 0.000 1.384 165 Y CA -1.190 56.836 58.100 -0.124 0.000 1.077 165 Y CB 0.663 39.123 38.460 -0.001 0.000 1.395 165 Y HN 0.803 nan 8.280 nan 0.000 0.451 166 H N 0.231 119.238 119.070 -0.105 0.000 2.717 166 H HA 0.671 5.228 4.556 0.002 0.000 0.366 166 H C -1.167 174.132 175.328 -0.049 0.000 1.132 166 H CA -0.772 55.182 56.048 -0.157 0.000 1.180 166 H CB 2.024 31.770 29.762 -0.026 0.000 1.678 166 H HN 0.729 nan 8.280 nan 0.000 0.537 167 L N 2.284 123.523 121.223 0.027 0.000 2.375 167 L HA 0.428 4.769 4.340 0.002 0.000 0.271 167 L C 0.641 177.565 176.870 0.089 0.000 1.107 167 L CA -0.621 54.276 54.840 0.093 0.000 0.806 167 L CB 0.637 42.728 42.059 0.054 0.000 1.146 167 L HN 0.425 nan 8.230 nan 0.000 0.447 168 R N 1.123 121.663 120.500 0.066 0.000 2.641 168 R HA 0.004 4.345 4.340 0.002 0.000 0.269 168 R C 1.037 177.326 176.300 -0.018 0.000 1.074 168 R CA -0.257 55.852 56.100 0.016 0.000 1.133 168 R CB 0.781 31.070 30.300 -0.017 0.000 1.029 168 R HN 0.668 nan 8.270 nan 0.000 0.488 169 E N 1.341 121.532 120.200 -0.016 0.000 2.070 169 E HA -0.270 4.081 4.350 0.002 0.000 0.197 169 E C 1.585 178.170 176.600 -0.025 0.000 1.004 169 E CA 2.314 58.697 56.400 -0.029 0.000 0.805 169 E CB 0.092 29.778 29.700 -0.022 0.000 0.744 169 E HN 0.703 nan 8.360 nan 0.000 0.451 170 S N 0.124 115.810 115.700 -0.023 0.000 2.382 170 S HA -0.211 4.260 4.470 0.002 0.000 0.228 170 S C 1.779 176.383 174.600 0.008 0.000 1.027 170 S CA 1.380 59.594 58.200 0.023 0.000 0.991 170 S CB -0.373 62.868 63.200 0.069 0.000 0.823 170 S HN 0.346 nan 8.310 nan 0.000 0.469 171 E N 1.047 121.104 120.200 -0.237 0.000 2.051 171 E HA -0.078 4.273 4.350 0.002 0.000 0.192 171 E C 2.069 178.808 176.600 0.232 0.000 0.991 171 E CA 1.189 57.491 56.400 -0.164 0.000 0.799 171 E CB -0.367 29.243 29.700 -0.150 0.000 0.748 171 E HN 0.439 nan 8.360 nan 0.000 0.449 172 L N 0.818 122.078 121.223 0.063 0.000 2.042 172 L HA -0.177 4.163 4.340 0.002 0.000 0.210 172 L C 2.227 179.094 176.870 -0.004 0.000 1.076 172 L CA 1.394 56.211 54.840 -0.040 0.000 0.749 172 L CB -0.302 41.663 42.059 -0.156 0.000 0.893 172 L HN -0.041 nan 8.230 nan 0.000 0.432 173 V N -0.494 119.445 119.914 0.042 0.000 2.295 173 V HA -0.319 3.802 4.120 0.002 0.000 0.246 173 V C 2.308 178.504 176.094 0.170 0.000 1.049 173 V CA 2.190 64.527 62.300 0.061 0.000 1.024 173 V CB -0.885 30.972 31.823 0.056 0.000 0.648 173 V HN 0.596 nan 8.190 nan 0.000 0.447 174 F N 1.947 121.990 119.950 0.156 0.000 2.102 174 F HA -0.033 4.495 4.527 0.002 0.000 0.298 174 F C 2.187 178.136 175.800 0.249 0.000 1.105 174 F CA 1.777 59.918 58.000 0.235 0.000 1.239 174 F CB -0.922 38.295 39.000 0.362 0.000 0.991 174 F HN 0.128 nan 8.300 nan 0.000 0.474 175 G N -0.141 108.793 108.800 0.224 0.000 2.440 175 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 175 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 175 G C 1.812 176.610 174.900 -0.170 0.000 1.154 175 G CA 0.870 45.995 45.100 0.043 0.000 0.767 175 G HN 0.647 nan 8.290 nan 0.000 0.552 176 A N 0.775 123.517 122.820 -0.130 0.000 1.902 176 A HA 0.003 4.324 4.320 0.002 0.000 0.217 176 A C 2.308 179.889 177.584 -0.006 0.000 1.181 176 A CA 1.971 53.930 52.037 -0.131 0.000 0.623 176 A CB -0.344 18.612 19.000 -0.073 0.000 0.818 176 A HN 0.381 nan 8.150 nan 0.000 0.443 177 K N -0.703 119.732 120.400 0.059 0.000 2.097 177 K HA -0.124 4.197 4.320 0.002 0.000 0.205 177 K C 2.281 178.951 176.600 0.117 0.000 1.050 177 K CA 1.321 57.750 56.287 0.236 0.000 0.938 177 K CB -0.112 32.569 32.500 0.301 0.000 0.718 177 K HN 0.404 nan 8.250 nan 0.000 0.442 178 Q N 0.073 119.753 119.800 -0.200 0.000 2.119 178 Q HA -0.067 4.274 4.340 0.002 0.000 0.201 178 Q C 2.179 178.037 176.000 -0.236 0.000 0.972 178 Q CA 1.397 56.990 55.803 -0.350 0.000 0.847 178 Q CB -0.238 28.203 28.738 -0.496 0.000 0.903 178 Q HN 0.317 nan 8.270 nan 0.000 0.433 179 A N 0.257 122.933 122.820 -0.241 0.000 1.933 179 A HA -0.180 4.141 4.320 0.002 0.000 0.218 179 A C 1.815 179.388 177.584 -0.018 0.000 1.175 179 A CA 1.356 53.185 52.037 -0.347 0.000 0.628 179 A CB -0.872 17.563 19.000 -0.941 0.000 0.814 179 A HN 0.525 nan 8.150 nan 0.000 0.444 180 W N 0.879 122.167 121.300 -0.020 0.000 2.378 180 W HA -0.104 4.557 4.660 0.001 0.000 0.313 180 W C 2.319 178.824 176.519 -0.023 0.000 1.197 180 W CA 1.428 58.838 57.345 0.109 0.000 1.304 180 W CB -0.793 28.734 29.460 0.113 0.000 1.148 180 W HN 0.354 nan 8.180 nan 0.000 0.494 181 R N 0.309 120.741 120.500 -0.113 0.000 2.119 181 R HA -0.240 4.101 4.340 0.002 0.000 0.246 181 R C 1.642 177.791 176.300 -0.251 0.000 1.146 181 R CA 2.097 57.907 56.100 -0.484 0.000 0.962 181 R CB -0.680 29.025 30.300 -0.991 0.000 0.863 181 R HN 0.130 nan 8.270 nan 0.000 0.442 182 N N 0.049 118.653 118.700 -0.160 0.000 2.467 182 N HA 0.021 4.762 4.740 0.002 0.000 0.184 182 N C -0.408 175.077 175.510 -0.041 0.000 1.106 182 N CA 0.688 53.672 53.050 -0.110 0.000 0.892 182 N CB 0.356 38.779 38.487 -0.106 0.000 0.969 182 N HN 0.201 nan 8.380 nan 0.000 0.454 183 A N 1.866 124.715 122.820 0.047 0.000 2.444 183 A HA 0.258 4.579 4.320 0.002 0.000 0.287 183 A C -1.347 176.251 177.584 0.023 0.000 1.195 183 A CA -0.916 51.168 52.037 0.079 0.000 0.858 183 A CB 0.399 19.515 19.000 0.194 0.000 1.117 183 A HN 0.006 nan 8.150 nan 0.000 0.521 184 P HA -0.031 nan 4.420 nan 0.000 0.229 184 P C 0.993 178.258 177.300 -0.059 0.000 1.160 184 P CA 0.891 63.955 63.100 -0.060 0.000 0.777 184 P CB 0.207 31.834 31.700 -0.122 0.000 0.814 185 R N -1.760 118.671 120.500 -0.116 0.000 2.334 185 R HA 0.152 4.493 4.340 0.002 0.000 0.220 185 R C 0.117 176.443 176.300 0.044 0.000 0.917 185 R CA -0.103 55.936 56.100 -0.102 0.000 1.073 185 R CB -0.411 29.562 30.300 -0.544 0.000 1.056 185 R HN 0.168 nan 8.270 nan 0.000 0.506 186 C N 0.349 119.661 119.300 0.019 0.000 2.255 186 C HA 0.248 4.709 4.460 0.002 0.000 0.326 186 C C 1.814 176.756 174.990 -0.079 0.000 1.258 186 C CA -0.736 58.317 59.018 0.059 0.000 1.676 186 C CB 0.560 28.417 27.740 0.195 0.000 2.314 186 C HN 0.289 nan 8.230 nan 0.000 0.509 187 V N 5.980 125.798 119.914 -0.160 0.000 3.461 187 V HA 0.187 4.308 4.120 0.002 0.000 0.267 187 V C 1.811 177.886 176.094 -0.033 0.000 1.186 187 V CA 2.215 64.292 62.300 -0.372 0.000 1.154 187 V CB -0.169 31.479 31.823 -0.292 0.000 0.802 187 V HN 1.080 nan 8.190 nan 0.000 0.474 188 G N -0.687 108.157 108.800 0.073 0.000 3.233 188 G HA2 0.019 3.980 3.960 0.002 0.000 0.227 188 G HA3 0.019 3.980 3.960 0.002 0.000 0.227 188 G C 1.301 176.253 174.900 0.087 0.000 1.175 188 G CA -0.296 44.879 45.100 0.126 0.000 0.781 188 G HN 0.449 nan 8.290 nan 0.000 0.542 189 R N -0.254 120.211 120.500 -0.058 0.000 2.328 189 R HA 0.108 4.449 4.340 0.002 0.000 0.207 189 R C 2.029 177.936 176.300 -0.655 0.000 1.056 189 R CA 0.147 55.925 56.100 -0.536 0.000 1.016 189 R CB -0.189 29.746 30.300 -0.608 0.000 0.872 189 R HN 0.442 nan 8.270 nan 0.000 0.471 190 I N 0.970 121.344 120.570 -0.328 0.000 2.530 190 I HA -0.267 3.904 4.170 0.002 0.000 0.257 190 I C 1.503 177.550 176.117 -0.115 0.000 1.179 190 I CA 1.354 62.616 61.300 -0.063 0.000 1.440 190 I CB 0.165 38.217 38.000 0.087 0.000 1.087 190 I HN 0.150 nan 8.210 nan 0.000 0.440 191 Q N 0.464 120.141 119.800 -0.204 0.000 2.444 191 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 191 Q C 1.638 177.269 176.000 -0.615 0.000 0.948 191 Q CA 0.580 56.255 55.803 -0.212 0.000 0.946 191 Q CB -0.292 28.477 28.738 0.053 0.000 1.027 191 Q HN 0.809 nan 8.270 nan 0.000 0.513 192 W N -0.043 120.624 121.300 -1.056 0.000 2.325 192 W HA -0.129 4.532 4.660 0.002 0.000 0.299 192 W C 1.197 177.434 176.519 -0.470 0.000 1.215 192 W CA 1.190 57.732 57.345 -1.339 0.000 1.244 192 W CB -1.239 27.635 29.460 -0.976 0.000 1.140 192 W HN 0.098 nan 8.180 nan 0.000 0.523 193 G N 1.129 109.289 108.800 -1.066 0.000 2.744 193 G HA2 -0.149 3.812 3.960 0.002 0.000 0.211 193 G HA3 -0.149 3.812 3.960 0.002 0.000 0.211 193 G C 0.703 175.410 174.900 -0.321 0.000 1.143 193 G CA -0.045 44.517 45.100 -0.897 0.000 0.788 193 G HN 0.249 nan 8.290 nan 0.000 0.534 194 K N 0.173 120.484 120.400 -0.148 0.000 2.484 194 K HA 0.535 4.856 4.320 0.002 0.000 0.226 194 K C -1.697 175.030 176.600 0.211 0.000 1.031 194 K CA -0.687 55.618 56.287 0.030 0.000 1.026 194 K CB 0.451 32.986 32.500 0.058 0.000 1.412 194 K HN 0.052 nan 8.250 nan 0.000 0.492 195 L N 3.099 124.420 121.223 0.163 0.000 2.476 195 L HA 0.330 4.671 4.340 0.002 0.000 0.269 195 L C -1.341 175.530 176.870 0.002 0.000 0.965 195 L CA -0.381 54.564 54.840 0.175 0.000 0.845 195 L CB 1.956 44.193 42.059 0.297 0.000 1.259 195 L HN 0.469 nan 8.230 nan 0.000 0.403 196 Q N 3.133 122.881 119.800 -0.086 0.000 2.295 196 Q HA 0.532 4.873 4.340 0.002 0.000 0.259 196 Q C -1.513 174.151 176.000 -0.559 0.000 0.976 196 Q CA -0.018 55.561 55.803 -0.374 0.000 0.923 196 Q CB 1.136 29.568 28.738 -0.509 0.000 1.185 196 Q HN 0.521 nan 8.270 nan 0.000 0.410 197 V N 6.351 125.932 119.914 -0.556 0.000 2.347 197 V HA 0.404 4.525 4.120 0.002 0.000 0.280 197 V C -0.749 174.992 176.094 -0.588 0.000 1.021 197 V CA -0.566 61.471 62.300 -0.438 0.000 0.847 197 V CB 0.336 32.027 31.823 -0.220 0.000 0.990 197 V HN 0.634 nan 8.190 nan 0.000 0.444 198 F N 2.585 122.418 119.950 -0.195 0.000 2.405 198 F HA 0.386 4.914 4.527 0.002 0.000 0.355 198 F C 0.526 176.178 175.800 -0.247 0.000 1.121 198 F CA -0.936 56.949 58.000 -0.191 0.000 1.112 198 F CB 1.009 39.914 39.000 -0.158 0.000 1.126 198 F HN 0.411 nan 8.300 nan 0.000 0.481 199 D N 3.113 123.481 120.400 -0.054 0.000 2.365 199 D HA 0.371 5.012 4.640 0.002 0.000 0.237 199 D C 0.104 176.252 176.300 -0.253 0.000 1.190 199 D CA 0.077 53.981 54.000 -0.160 0.000 0.867 199 D CB 1.125 41.868 40.800 -0.094 0.000 1.050 199 D HN 0.625 nan 8.370 nan 0.000 0.491 200 A N 4.545 127.041 122.820 -0.539 0.000 2.630 200 A HA 0.170 4.491 4.320 0.002 0.000 0.290 200 A C 1.557 178.822 177.584 -0.531 0.000 1.267 200 A CA -0.393 51.046 52.037 -0.997 0.000 0.950 200 A CB 0.051 17.980 19.000 -1.785 0.000 1.144 200 A HN 0.539 nan 8.150 nan 0.000 0.527 201 R N 0.803 121.135 120.500 -0.279 0.000 2.276 201 R HA -0.044 4.297 4.340 0.002 0.000 0.203 201 R C 0.416 176.663 176.300 -0.088 0.000 1.017 201 R CA 1.030 57.043 56.100 -0.145 0.000 1.010 201 R CB 0.077 30.353 30.300 -0.041 0.000 0.900 201 R HN 0.631 nan 8.270 nan 0.000 0.469 202 D N 0.162 120.528 120.400 -0.056 0.000 2.881 202 D HA -0.040 4.601 4.640 0.002 0.000 0.240 202 D C -0.630 175.729 176.300 0.098 0.000 1.249 202 D CA -0.246 53.774 54.000 0.033 0.000 0.839 202 D CB -0.429 40.410 40.800 0.065 0.000 1.042 202 D HN -0.011 nan 8.370 nan 0.000 0.475 203 C N 1.284 120.608 119.300 0.039 0.000 2.295 203 C HA 0.543 5.004 4.460 0.002 0.000 0.331 203 C C 1.384 176.498 174.990 0.207 0.000 1.280 203 C CA -0.114 58.996 59.018 0.153 0.000 1.746 203 C CB 0.370 28.196 27.740 0.144 0.000 2.328 203 C HN 0.463 nan 8.230 nan 0.000 0.521 204 S N 2.594 118.462 115.700 0.281 0.000 2.701 204 S HA 0.328 4.799 4.470 0.002 0.000 0.242 204 S C 0.014 174.780 174.600 0.275 0.000 1.025 204 S CA 0.147 58.543 58.200 0.327 0.000 1.016 204 S CB -0.237 63.086 63.200 0.205 0.000 0.977 204 S HN 1.231 nan 8.310 nan 0.000 0.546 205 S N -0.509 115.354 115.700 0.271 0.000 2.570 205 S HA 0.802 5.273 4.470 0.002 0.000 0.270 205 S C 0.788 175.483 174.600 0.158 0.000 1.149 205 S CA -0.338 57.962 58.200 0.168 0.000 0.837 205 S CB 0.996 64.272 63.200 0.128 0.000 1.124 205 S HN 0.467 nan 8.310 nan 0.000 0.465 206 A N 0.982 123.876 122.820 0.123 0.000 1.933 206 A HA -0.100 4.221 4.320 0.002 0.000 0.218 206 A C 2.120 179.706 177.584 0.004 0.000 1.175 206 A CA 2.269 54.386 52.037 0.134 0.000 0.628 206 A CB -1.242 17.914 19.000 0.261 0.000 0.814 206 A HN 0.917 nan 8.150 nan 0.000 0.444 207 Q N 0.340 120.190 119.800 0.084 0.000 2.077 207 Q HA -0.221 4.120 4.340 0.002 0.000 0.206 207 Q C 1.791 177.761 176.000 -0.049 0.000 0.989 207 Q CA 2.494 58.257 55.803 -0.067 0.000 0.853 207 Q CB -0.432 28.373 28.738 0.112 0.000 0.907 207 Q HN 0.768 nan 8.270 nan 0.000 0.418 208 E N -0.752 119.487 120.200 0.065 0.000 2.106 208 E HA -0.149 4.202 4.350 0.002 0.000 0.192 208 E C 2.067 178.816 176.600 0.248 0.000 0.984 208 E CA 1.220 57.705 56.400 0.142 0.000 0.806 208 E CB -0.164 29.674 29.700 0.229 0.000 0.750 208 E HN 0.454 nan 8.360 nan 0.000 0.458 209 M N 0.033 119.725 119.600 0.153 0.000 2.108 209 M HA -0.179 4.302 4.480 0.002 0.000 0.261 209 M C 2.184 178.556 176.300 0.121 0.000 1.066 209 M CA 1.336 56.675 55.300 0.064 0.000 1.107 209 M CB -0.312 32.105 32.600 -0.306 0.000 1.356 209 M HN 0.116 nan 8.290 nan 0.000 0.406 210 F N 1.274 121.053 119.950 -0.285 0.000 2.075 210 F HA -0.188 4.340 4.527 0.002 0.000 0.297 210 F C 2.352 178.042 175.800 -0.184 0.000 1.113 210 F CA 1.976 59.740 58.000 -0.393 0.000 1.218 210 F CB -0.926 37.500 39.000 -0.957 0.000 0.984 210 F HN 0.048 nan 8.300 nan 0.000 0.472 211 T N -0.057 114.333 114.554 -0.272 0.000 2.597 211 T HA -0.303 4.048 4.350 0.002 0.000 0.267 211 T C 1.772 176.306 174.700 -0.276 0.000 1.053 211 T CA 2.241 64.140 62.100 -0.335 0.000 1.165 211 T CB -1.009 67.707 68.868 -0.254 0.000 0.863 211 T HN 0.317 nan 8.240 nan 0.000 0.427 212 Y N 0.939 121.194 120.300 -0.074 0.000 2.151 212 Y HA -0.081 4.470 4.550 0.002 0.000 0.284 212 Y C 2.315 178.170 175.900 -0.075 0.000 1.166 212 Y CA 0.791 58.858 58.100 -0.055 0.000 1.163 212 Y CB -0.579 37.938 38.460 0.095 0.000 0.974 212 Y HN 0.214 nan 8.280 nan 0.000 0.511 213 I N -1.752 118.903 120.570 0.141 0.000 2.315 213 I HA -0.332 3.839 4.170 0.002 0.000 0.248 213 I C 2.221 178.270 176.117 -0.112 0.000 1.117 213 I CA 0.877 62.199 61.300 0.037 0.000 1.404 213 I CB -0.422 37.611 38.000 0.054 0.000 1.071 213 I HN 0.294 nan 8.210 nan 0.000 0.419 214 C N 0.644 119.759 119.300 -0.308 0.000 2.440 214 C HA -0.104 4.357 4.460 0.002 0.000 0.278 214 C C 2.600 177.472 174.990 -0.197 0.000 1.295 214 C CA 0.682 59.500 59.018 -0.332 0.000 1.738 214 C CB -1.336 26.066 27.740 -0.563 0.000 1.987 214 C HN 0.543 nan 8.230 nan 0.000 0.492 215 N N 0.020 118.589 118.700 -0.219 0.000 2.142 215 N HA -0.134 4.607 4.740 0.002 0.000 0.186 215 N C 1.448 176.835 175.510 -0.206 0.000 1.023 215 N CA 1.383 54.292 53.050 -0.234 0.000 0.852 215 N CB -0.785 37.494 38.487 -0.346 0.000 0.998 215 N HN 0.748 nan 8.380 nan 0.000 0.424 216 H N 0.738 119.631 119.070 -0.295 0.000 2.290 216 H HA 0.005 4.562 4.556 0.002 0.000 0.298 216 H C 2.177 177.527 175.328 0.036 0.000 1.087 216 H CA 1.698 57.656 56.048 -0.149 0.000 1.291 216 H CB -0.078 29.657 29.762 -0.045 0.000 1.369 216 H HN 0.073 nan 8.280 nan 0.000 0.492 217 I N 0.581 121.287 120.570 0.228 0.000 2.118 217 I HA -0.313 3.857 4.170 0.002 0.000 0.241 217 I C 2.695 178.880 176.117 0.114 0.000 1.070 217 I CA 1.665 63.061 61.300 0.161 0.000 1.327 217 I CB -0.358 37.664 38.000 0.037 0.000 1.034 217 I HN 0.314 nan 8.210 nan 0.000 0.405 218 K N 0.151 120.583 120.400 0.053 0.000 2.020 218 K HA -0.291 4.030 4.320 0.002 0.000 0.212 218 K C 2.332 178.973 176.600 0.068 0.000 1.050 218 K CA 2.182 58.489 56.287 0.034 0.000 0.929 218 K CB -0.411 32.086 32.500 -0.005 0.000 0.714 218 K HN 0.246 nan 8.250 nan 0.000 0.443 219 Y N 0.422 120.721 120.300 -0.001 0.000 2.145 219 Y HA -0.253 4.298 4.550 0.002 0.000 0.286 219 Y C 1.957 177.910 175.900 0.088 0.000 1.145 219 Y CA 1.867 60.000 58.100 0.055 0.000 1.148 219 Y CB -0.376 38.154 38.460 0.118 0.000 0.981 219 Y HN 0.154 nan 8.280 nan 0.000 0.507 220 A N -0.944 122.012 122.820 0.226 0.000 1.930 220 A HA -0.120 4.201 4.320 0.002 0.000 0.217 220 A C 2.177 179.808 177.584 0.079 0.000 1.175 220 A CA 2.027 54.170 52.037 0.177 0.000 0.627 220 A CB -1.175 17.990 19.000 0.275 0.000 0.815 220 A HN 0.521 nan 8.150 nan 0.000 0.443 221 T N -0.467 114.130 114.554 0.073 0.000 2.732 221 T HA -0.080 4.271 4.350 0.002 0.000 0.261 221 T C 0.980 175.680 174.700 0.001 0.000 1.040 221 T CA 0.952 63.088 62.100 0.060 0.000 1.145 221 T CB -0.461 68.445 68.868 0.064 0.000 0.866 221 T HN 0.736 nan 8.240 nan 0.000 0.427 222 N N 0.654 119.324 118.700 -0.050 0.000 2.714 222 N HA -0.259 4.482 4.740 0.002 0.000 0.253 222 N C -0.637 174.842 175.510 -0.052 0.000 1.024 222 N CA 0.089 53.085 53.050 -0.090 0.000 0.726 222 N CB -0.468 37.922 38.487 -0.162 0.000 0.908 222 N HN 0.257 nan 8.380 nan 0.000 0.542 223 R N -1.458 119.023 120.500 -0.031 0.000 3.610 223 R HA -0.244 4.097 4.340 0.002 0.000 0.274 223 R C 1.310 177.594 176.300 -0.026 0.000 1.123 223 R CA 1.677 57.761 56.100 -0.026 0.000 0.747 223 R CB -1.829 28.453 30.300 -0.030 0.000 1.149 223 R HN 0.904 nan 8.270 nan 0.000 0.471 224 G N -1.064 107.729 108.800 -0.012 0.000 2.213 224 G HA2 -0.352 3.609 3.960 0.002 0.000 0.226 224 G HA3 -0.352 3.609 3.960 0.002 0.000 0.226 224 G C -0.010 174.882 174.900 -0.013 0.000 0.992 224 G CA 0.043 45.139 45.100 -0.007 0.000 0.632 224 G HN 0.531 nan 8.290 nan 0.000 0.511 225 N N 1.054 119.733 118.700 -0.035 0.000 3.083 225 N HA 0.444 5.185 4.740 0.002 0.000 0.260 225 N C 0.144 175.628 175.510 -0.043 0.000 1.163 225 N CA -0.705 52.308 53.050 -0.063 0.000 1.060 225 N CB -0.056 38.387 38.487 -0.073 0.000 1.345 225 N HN 0.113 nan 8.380 nan 0.000 0.515 226 L N 2.272 123.499 121.223 0.007 0.000 2.461 226 L HA 0.190 4.531 4.340 0.002 0.000 0.272 226 L C 0.643 177.647 176.870 0.223 0.000 1.197 226 L CA 0.736 55.660 54.840 0.139 0.000 0.836 226 L CB 0.475 42.713 42.059 0.299 0.000 1.105 226 L HN 0.375 nan 8.230 nan 0.000 0.477 227 R N 1.213 121.851 120.500 0.230 0.000 2.532 227 R HA 0.409 4.750 4.340 0.002 0.000 0.297 227 R C -0.629 175.851 176.300 0.300 0.000 0.984 227 R CA -0.664 55.596 56.100 0.267 0.000 0.884 227 R CB 1.703 32.035 30.300 0.052 0.000 1.182 227 R HN 0.591 nan 8.270 nan 0.000 0.442 228 S N 1.583 117.459 115.700 0.293 0.000 2.552 228 S HA 0.329 4.800 4.470 0.002 0.000 0.289 228 S C -0.183 174.479 174.600 0.103 0.000 1.304 228 S CA -0.043 58.220 58.200 0.104 0.000 1.063 228 S CB 0.948 64.162 63.200 0.023 0.000 0.848 228 S HN 0.684 nan 8.310 nan 0.000 0.499 229 A N 2.939 125.774 122.820 0.025 0.000 2.594 229 A HA 0.808 5.129 4.320 0.002 0.000 0.295 229 A C -1.136 176.464 177.584 0.027 0.000 1.071 229 A CA -0.650 51.337 52.037 -0.082 0.000 0.685 229 A CB 1.214 20.087 19.000 -0.212 0.000 1.285 229 A HN 0.792 nan 8.150 nan 0.000 0.405 230 I N 0.625 121.209 120.570 0.023 0.000 2.686 230 I HA 0.661 4.832 4.170 0.002 0.000 0.295 230 I C -1.023 175.223 176.117 0.215 0.000 1.114 230 I CA -0.180 61.267 61.300 0.244 0.000 1.038 230 I CB 2.431 40.530 38.000 0.164 0.000 1.238 230 I HN 0.612 nan 8.210 nan 0.000 0.420 231 T N 6.145 120.879 114.554 0.299 0.000 2.792 231 T HA 0.473 4.824 4.350 0.002 0.000 0.280 231 T C -0.823 173.726 174.700 -0.252 0.000 0.990 231 T CA -0.373 61.750 62.100 0.037 0.000 0.960 231 T CB 1.618 70.507 68.868 0.034 0.000 0.939 231 T HN 0.262 nan 8.240 nan 0.000 0.439 232 V N 4.941 124.610 119.914 -0.408 0.000 2.334 232 V HA 0.485 4.606 4.120 0.002 0.000 0.281 232 V C -0.485 175.297 176.094 -0.520 0.000 1.016 232 V CA -0.825 61.240 62.300 -0.393 0.000 0.832 232 V CB 0.118 31.678 31.823 -0.439 0.000 0.999 232 V HN 0.718 nan 8.190 nan 0.000 0.439 233 F N 5.281 125.156 119.950 -0.126 0.000 2.362 233 F HA 0.533 5.061 4.527 0.002 0.000 0.311 233 F C -1.835 173.864 175.800 -0.169 0.000 1.161 233 F CA -2.381 55.473 58.000 -0.243 0.000 1.085 233 F CB 0.285 39.151 39.000 -0.224 0.000 1.311 233 F HN 0.284 nan 8.300 nan 0.000 0.524 234 P HA 0.038 nan 4.420 nan 0.000 0.268 234 P C -1.094 176.222 177.300 0.027 0.000 1.205 234 P CA -0.327 62.681 63.100 -0.152 0.000 0.771 234 P CB 0.245 31.677 31.700 -0.448 0.000 0.858 235 Q N 2.943 122.732 119.800 -0.019 0.000 2.474 235 Q HA 0.130 4.471 4.340 0.002 0.000 0.256 235 Q C -0.267 175.648 176.000 -0.141 0.000 1.048 235 Q CA -0.294 55.273 55.803 -0.394 0.000 0.922 235 Q CB 0.411 28.668 28.738 -0.801 0.000 1.288 235 Q HN 0.328 nan 8.270 nan 0.000 0.484 236 R N 0.188 120.582 120.500 -0.176 0.000 2.640 236 R HA 0.279 4.620 4.340 0.002 0.000 0.270 236 R C -0.595 175.656 176.300 -0.082 0.000 1.024 236 R CA 0.592 56.649 56.100 -0.071 0.000 1.085 236 R CB 0.292 30.538 30.300 -0.090 0.000 0.963 236 R HN 0.698 nan 8.270 nan 0.000 0.426 237 A N 4.481 127.292 122.820 -0.014 0.000 2.371 237 A HA 0.496 4.817 4.320 0.002 0.000 0.311 237 A C -2.365 175.217 177.584 -0.004 0.000 1.068 237 A CA -1.962 50.070 52.037 -0.009 0.000 0.744 237 A CB 1.095 20.118 19.000 0.038 0.000 1.239 237 A HN 0.480 nan 8.150 nan 0.000 0.435 238 P HA 0.125 nan 4.420 nan 0.000 0.260 238 P C 0.961 178.265 177.300 0.005 0.000 1.172 238 P CA 1.771 64.868 63.100 -0.004 0.000 0.760 238 P CB 0.353 32.052 31.700 -0.000 0.000 0.773 239 G N 2.454 111.256 108.800 0.003 0.000 2.258 239 G HA2 -0.270 3.691 3.960 0.002 0.000 0.274 239 G HA3 -0.270 3.691 3.960 0.002 0.000 0.274 239 G C 0.106 175.011 174.900 0.007 0.000 1.021 239 G CA 0.662 45.765 45.100 0.005 0.000 0.798 239 G HN 0.934 nan 8.290 nan 0.000 0.507 240 R N -1.163 119.342 120.500 0.008 0.000 2.725 240 R HA 0.719 5.060 4.340 0.002 0.000 0.277 240 R C 0.533 176.833 176.300 0.000 0.000 0.987 240 R CA -0.254 55.849 56.100 0.005 0.000 0.901 240 R CB 0.526 30.833 30.300 0.011 0.000 1.207 240 R HN 0.823 nan 8.270 nan 0.000 0.463 241 G N 1.160 109.951 108.800 -0.014 0.000 2.630 241 G HA2 0.144 4.105 3.960 0.002 0.000 0.236 241 G HA3 0.144 4.105 3.960 0.002 0.000 0.236 241 G C -0.802 174.084 174.900 -0.023 0.000 1.248 241 G CA -0.363 44.725 45.100 -0.018 0.000 0.844 241 G HN 0.668 nan 8.290 nan 0.000 0.588 242 D N -0.086 120.319 120.400 0.008 0.000 2.304 242 D HA 0.233 4.874 4.640 0.002 0.000 0.247 242 D C 0.147 176.469 176.300 0.037 0.000 1.089 242 D CA 0.085 54.124 54.000 0.065 0.000 0.910 242 D CB 0.855 41.700 40.800 0.074 0.000 1.199 242 D HN 0.119 nan 8.370 nan 0.000 0.426 243 F N 1.738 121.714 119.950 0.042 0.000 2.538 243 F HA 0.163 4.691 4.527 0.002 0.000 0.371 243 F C 1.273 177.102 175.800 0.048 0.000 1.087 243 F CA 0.339 58.355 58.000 0.027 0.000 1.250 243 F CB 0.423 39.433 39.000 0.017 0.000 1.110 243 F HN -0.168 nan 8.300 nan 0.000 0.570 244 R N 3.637 124.259 120.500 0.204 0.000 2.698 244 R HA 0.511 4.852 4.340 0.002 0.000 0.275 244 R C -1.162 175.270 176.300 0.220 0.000 1.001 244 R CA -0.965 55.263 56.100 0.214 0.000 0.896 244 R CB 2.167 32.622 30.300 0.259 0.000 1.218 244 R HN 0.592 nan 8.270 nan 0.000 0.462 245 I N 1.862 122.545 120.570 0.188 0.000 2.315 245 I HA 0.161 4.332 4.170 0.002 0.000 0.291 245 I C 0.576 176.885 176.117 0.320 0.000 1.006 245 I CA -0.367 61.046 61.300 0.188 0.000 1.265 245 I CB 1.054 39.109 38.000 0.093 0.000 1.387 245 I HN 0.512 nan 8.210 nan 0.000 0.475 246 W N 3.414 124.740 121.300 0.044 0.000 2.436 246 W HA -0.041 4.620 4.660 0.002 0.000 0.284 246 W C 0.918 177.523 176.519 0.144 0.000 1.225 246 W CA 0.019 57.452 57.345 0.146 0.000 1.271 246 W CB -0.837 28.691 29.460 0.114 0.000 1.114 246 W HN 0.399 nan 8.180 nan 0.000 0.559 247 N N 0.078 118.925 118.700 0.245 0.000 2.492 247 N HA 0.002 4.743 4.740 0.002 0.000 0.260 247 N C 1.328 176.887 175.510 0.082 0.000 1.215 247 N CA 0.862 53.983 53.050 0.118 0.000 0.923 247 N CB 0.820 39.315 38.487 0.014 0.000 1.092 247 N HN -0.090 nan 8.380 nan 0.000 0.448 248 S N 0.650 116.392 115.700 0.071 0.000 2.436 248 S HA 0.007 4.478 4.470 0.002 0.000 0.228 248 S C 0.236 174.810 174.600 -0.043 0.000 1.014 248 S CA 0.577 58.791 58.200 0.025 0.000 0.950 248 S CB 0.104 63.353 63.200 0.081 0.000 0.784 248 S HN 0.619 nan 8.310 nan 0.000 0.504 249 Q N -0.581 119.188 119.800 -0.051 0.000 2.421 249 Q HA 0.590 4.931 4.340 0.002 0.000 0.280 249 Q C 0.369 176.281 176.000 -0.147 0.000 1.085 249 Q CA -0.493 55.242 55.803 -0.113 0.000 0.807 249 Q CB 1.879 30.581 28.738 -0.060 0.000 1.405 249 Q HN 0.077 nan 8.270 nan 0.000 0.419 250 L N -0.125 120.989 121.223 -0.182 0.000 2.141 250 L HA 0.059 4.400 4.340 0.002 0.000 0.209 250 L C 0.109 176.838 176.870 -0.236 0.000 1.094 250 L CA 0.703 55.438 54.840 -0.174 0.000 0.763 250 L CB 0.152 42.105 42.059 -0.176 0.000 0.908 250 L HN 0.296 nan 8.230 nan 0.000 0.437 251 V N 0.759 120.453 119.914 -0.367 0.000 2.376 251 V HA 0.449 4.570 4.120 0.002 0.000 0.287 251 V C -0.200 175.286 176.094 -1.012 0.000 1.015 251 V CA -0.618 61.288 62.300 -0.656 0.000 0.834 251 V CB 1.528 32.896 31.823 -0.759 0.000 1.001 251 V HN 0.204 nan 8.190 nan 0.000 0.428 252 R N 2.518 122.572 120.500 -0.744 0.000 2.764 252 R HA 0.592 4.933 4.340 0.002 0.000 0.270 252 R C -1.810 174.235 176.300 -0.426 0.000 1.014 252 R CA -0.950 54.793 56.100 -0.595 0.000 0.904 252 R CB 2.559 32.739 30.300 -0.199 0.000 1.236 252 R HN 0.514 nan 8.270 nan 0.000 0.466 253 Y N 0.329 120.595 120.300 -0.056 0.000 2.334 253 Y HA 0.425 4.975 4.550 0.002 0.000 0.328 253 Y C 0.734 176.591 175.900 -0.071 0.000 1.130 253 Y CA -0.787 57.305 58.100 -0.014 0.000 1.163 253 Y CB 1.344 39.872 38.460 0.113 0.000 1.207 253 Y HN 0.682 nan 8.280 nan 0.000 0.471 254 A N 1.667 124.514 122.820 0.046 0.000 2.483 254 A HA 0.506 4.827 4.320 0.002 0.000 0.238 254 A C 0.613 177.952 177.584 -0.408 0.000 1.070 254 A CA 0.367 52.262 52.037 -0.237 0.000 0.770 254 A CB -0.311 18.474 19.000 -0.357 0.000 1.008 254 A HN 0.931 nan 8.150 nan 0.000 0.497 255 G N 0.666 109.226 108.800 -0.400 0.000 2.574 255 G HA2 0.547 4.508 3.960 0.002 0.000 0.306 255 G HA3 0.547 4.508 3.960 0.002 0.000 0.306 255 G C -1.205 173.510 174.900 -0.309 0.000 1.334 255 G CA -0.274 44.626 45.100 -0.333 0.000 0.954 255 G HN 0.508 nan 8.290 nan 0.000 0.500 256 Y N 1.505 121.815 120.300 0.018 0.000 2.369 256 Y HA 0.428 4.979 4.550 0.002 0.000 0.337 256 Y C 0.952 176.852 175.900 0.001 0.000 0.961 256 Y CA -1.169 56.943 58.100 0.020 0.000 1.186 256 Y CB 1.255 39.722 38.460 0.013 0.000 1.139 256 Y HN 0.485 nan 8.280 nan 0.000 0.494 257 R N 3.280 123.865 120.500 0.142 0.000 2.449 257 R HA 0.104 4.445 4.340 0.002 0.000 0.296 257 R C -0.302 176.045 176.300 0.079 0.000 1.047 257 R CA -0.138 56.011 56.100 0.082 0.000 1.018 257 R CB 0.446 30.783 30.300 0.061 0.000 0.962 257 R HN 0.642 nan 8.270 nan 0.000 0.428 258 Q N 2.275 122.107 119.800 0.053 0.000 2.193 258 Q HA -0.002 4.339 4.340 0.002 0.000 0.246 258 Q C 0.595 176.606 176.000 0.018 0.000 0.959 258 Q CA -0.428 55.395 55.803 0.033 0.000 0.904 258 Q CB 1.361 30.115 28.738 0.027 0.000 1.238 258 Q HN 0.636 nan 8.270 nan 0.000 0.469 259 Q N 1.599 121.404 119.800 0.007 0.000 2.103 259 Q HA -0.245 4.096 4.340 0.002 0.000 0.213 259 Q C 0.766 176.769 176.000 0.005 0.000 1.008 259 Q CA 2.681 58.485 55.803 0.002 0.000 0.879 259 Q CB -0.006 28.729 28.738 -0.005 0.000 0.946 259 Q HN 0.757 nan 8.270 nan 0.000 0.413 260 D N -2.413 117.990 120.400 0.006 0.000 2.325 260 D HA 0.079 4.720 4.640 0.002 0.000 0.234 260 D C 0.891 177.197 176.300 0.010 0.000 1.122 260 D CA 0.678 54.682 54.000 0.006 0.000 0.850 260 D CB 0.025 40.827 40.800 0.004 0.000 0.921 260 D HN 0.581 nan 8.370 nan 0.000 0.513 261 G N 1.273 110.081 108.800 0.014 0.000 2.189 261 G HA2 -0.356 3.605 3.960 0.002 0.000 0.267 261 G HA3 -0.356 3.605 3.960 0.002 0.000 0.267 261 G C 0.561 175.471 174.900 0.017 0.000 0.975 261 G CA 0.679 45.789 45.100 0.017 0.000 0.644 261 G HN 0.671 nan 8.290 nan 0.000 0.537 262 S N -1.323 114.386 115.700 0.015 0.000 2.641 262 S HA 0.717 5.188 4.470 0.002 0.000 0.261 262 S C 0.134 174.742 174.600 0.013 0.000 1.257 262 S CA -0.091 58.116 58.200 0.011 0.000 0.983 262 S CB 2.353 65.559 63.200 0.008 0.000 0.990 262 S HN 1.026 nan 8.310 nan 0.000 0.572 263 V N 0.872 120.785 119.914 -0.002 0.000 2.604 263 V HA 0.538 4.659 4.120 0.002 0.000 0.305 263 V C 0.022 176.100 176.094 -0.027 0.000 1.043 263 V CA -0.854 61.440 62.300 -0.010 0.000 0.888 263 V CB 1.630 33.430 31.823 -0.038 0.000 0.995 263 V HN 0.919 nan 8.190 nan 0.000 0.429 264 R N 2.615 123.124 120.500 0.016 0.000 2.312 264 R HA 0.660 5.001 4.340 0.002 0.000 0.311 264 R C 0.595 176.848 176.300 -0.078 0.000 1.004 264 R CA 1.009 57.118 56.100 0.016 0.000 0.902 264 R CB 0.976 31.362 30.300 0.143 0.000 1.073 264 R HN 1.225 nan 8.270 nan 0.000 0.457 265 G N 2.893 111.570 108.800 -0.205 0.000 2.484 265 G HA2 -0.259 3.702 3.960 0.002 0.000 0.225 265 G HA3 -0.259 3.702 3.960 0.002 0.000 0.225 265 G C -1.234 173.316 174.900 -0.583 0.000 1.250 265 G CA -0.083 44.816 45.100 -0.335 0.000 0.926 265 G HN 0.660 nan 8.290 nan 0.000 0.581 266 D N 1.580 121.751 120.400 -0.382 0.000 2.339 266 D HA 0.531 5.172 4.640 0.002 0.000 0.241 266 D C -0.927 175.259 176.300 -0.190 0.000 1.183 266 D CA -1.938 51.854 54.000 -0.348 0.000 0.859 266 D CB 1.343 42.230 40.800 0.145 0.000 1.067 266 D HN -0.000 nan 8.370 nan 0.000 0.484 267 P HA -0.069 nan 4.420 nan 0.000 0.221 267 P C 0.805 178.104 177.300 -0.001 0.000 1.145 267 P CA 0.744 63.796 63.100 -0.081 0.000 0.795 267 P CB 0.248 31.911 31.700 -0.062 0.000 0.775 268 A N -0.675 122.161 122.820 0.026 0.000 2.168 268 A HA -0.071 4.250 4.320 0.002 0.000 0.215 268 A C 1.482 179.118 177.584 0.086 0.000 1.152 268 A CA 1.123 53.211 52.037 0.086 0.000 0.716 268 A CB -0.726 18.346 19.000 0.120 0.000 0.794 268 A HN 0.142 nan 8.150 nan 0.000 0.465 269 N N -0.665 118.063 118.700 0.047 0.000 2.291 269 N HA 0.143 4.884 4.740 0.002 0.000 0.244 269 N C 0.964 176.473 175.510 -0.003 0.000 1.216 269 N CA 0.093 53.164 53.050 0.034 0.000 0.879 269 N CB 0.842 39.343 38.487 0.024 0.000 1.167 269 N HN 0.152 nan 8.380 nan 0.000 0.515 270 V N 1.064 120.981 119.914 0.005 0.000 2.295 270 V HA -0.220 3.901 4.120 0.002 0.000 0.246 270 V C 2.441 178.543 176.094 0.014 0.000 1.049 270 V CA 1.833 64.136 62.300 0.005 0.000 1.024 270 V CB -0.191 31.645 31.823 0.021 0.000 0.648 270 V HN 0.397 nan 8.190 nan 0.000 0.447 271 E N -0.379 119.837 120.200 0.026 0.000 2.072 271 E HA -0.237 4.114 4.350 0.002 0.000 0.191 271 E C 2.161 178.699 176.600 -0.103 0.000 0.985 271 E CA 1.548 57.946 56.400 -0.003 0.000 0.801 271 E CB -0.107 29.640 29.700 0.077 0.000 0.750 271 E HN 0.539 nan 8.360 nan 0.000 0.452 272 I N 0.688 121.209 120.570 -0.082 0.000 2.315 272 I HA -0.196 3.975 4.170 0.002 0.000 0.248 272 I C 2.068 178.135 176.117 -0.083 0.000 1.117 272 I CA 1.385 62.604 61.300 -0.135 0.000 1.404 272 I CB -0.218 37.751 38.000 -0.052 0.000 1.071 272 I HN 0.052 nan 8.210 nan 0.000 0.419 273 T N 0.049 114.582 114.554 -0.035 0.000 2.720 273 T HA -0.221 4.130 4.350 0.002 0.000 0.268 273 T C 1.788 176.560 174.700 0.119 0.000 1.037 273 T CA 1.933 64.056 62.100 0.038 0.000 1.144 273 T CB -0.278 68.604 68.868 0.022 0.000 0.864 273 T HN 0.441 nan 8.240 nan 0.000 0.444 274 E N 0.246 120.482 120.200 0.060 0.000 2.152 274 E HA 0.054 4.405 4.350 0.002 0.000 0.192 274 E C 2.142 178.772 176.600 0.049 0.000 0.983 274 E CA 0.433 56.875 56.400 0.070 0.000 0.818 274 E CB -0.153 29.568 29.700 0.035 0.000 0.758 274 E HN 0.397 nan 8.360 nan 0.000 0.467 275 L N 0.021 121.235 121.223 -0.015 0.000 2.046 275 L HA -0.248 4.093 4.340 0.002 0.000 0.208 275 L C 2.462 179.412 176.870 0.133 0.000 1.077 275 L CA 0.819 55.679 54.840 0.033 0.000 0.747 275 L CB -0.362 41.629 42.059 -0.113 0.000 0.896 275 L HN 0.343 nan 8.230 nan 0.000 0.432 276 C N -0.050 119.288 119.300 0.063 0.000 2.429 276 C HA -0.156 4.305 4.460 0.002 0.000 0.277 276 C C 2.705 177.851 174.990 0.259 0.000 1.262 276 C CA 0.533 59.595 59.018 0.073 0.000 1.733 276 C CB -0.697 26.978 27.740 -0.108 0.000 2.010 276 C HN 0.431 nan 8.230 nan 0.000 0.483 277 I N 0.360 121.114 120.570 0.307 0.000 2.252 277 I HA -0.234 3.937 4.170 0.002 0.000 0.245 277 I C 2.800 178.982 176.117 0.108 0.000 1.102 277 I CA 1.466 62.911 61.300 0.243 0.000 1.385 277 I CB -0.832 37.279 38.000 0.186 0.000 1.064 277 I HN 0.443 nan 8.210 nan 0.000 0.414 278 Q N 0.932 120.773 119.800 0.068 0.000 2.226 278 Q HA -0.227 4.114 4.340 0.002 0.000 0.204 278 Q C 1.149 177.050 176.000 -0.166 0.000 0.975 278 Q CA 1.617 57.394 55.803 -0.045 0.000 0.866 278 Q CB -0.048 28.655 28.738 -0.059 0.000 0.915 278 Q HN 0.605 nan 8.270 nan 0.000 0.440 279 H N -1.375 117.674 119.070 -0.035 0.000 2.567 279 H HA 0.251 4.808 4.556 0.002 0.000 0.294 279 H C 0.669 175.965 175.328 -0.053 0.000 1.050 279 H CA 0.674 56.674 56.048 -0.080 0.000 1.168 279 H CB 0.431 30.096 29.762 -0.163 0.000 1.422 279 H HN 0.484 nan 8.280 nan 0.000 0.562 280 G N -0.263 108.571 108.800 0.056 0.000 2.131 280 G HA2 -0.268 3.693 3.960 0.002 0.000 0.223 280 G HA3 -0.268 3.693 3.960 0.002 0.000 0.223 280 G C -0.067 174.897 174.900 0.107 0.000 0.990 280 G CA -0.101 45.023 45.100 0.039 0.000 0.671 280 G HN 0.421 nan 8.290 nan 0.000 0.521 281 W N 2.078 123.352 121.300 -0.042 0.000 2.190 281 W HA 0.612 5.272 4.660 0.002 0.000 0.330 281 W C 0.402 176.909 176.519 -0.020 0.000 1.299 281 W CA 0.283 57.607 57.345 -0.034 0.000 1.215 281 W CB 0.746 30.195 29.460 -0.018 0.000 1.147 281 W HN 0.085 nan 8.180 nan 0.000 0.563 282 T N 9.383 123.626 114.554 -0.519 0.000 2.739 282 T HA 0.212 4.563 4.350 0.002 0.000 0.298 282 T C -2.140 171.723 174.700 -1.395 0.000 0.929 282 T CA -0.905 60.791 62.100 -0.674 0.000 1.014 282 T CB 0.420 69.069 68.868 -0.365 0.000 0.914 282 T HN 0.219 nan 8.240 nan 0.000 0.509 283 P HA 0.378 nan 4.420 nan 0.000 0.279 283 P C 0.521 177.366 177.300 -0.758 0.000 1.252 283 P CA -0.374 61.826 63.100 -1.501 0.000 0.811 283 P CB 0.947 32.250 31.700 -0.662 0.000 1.035 284 G N 1.144 109.719 108.800 -0.375 0.000 2.504 284 G HA2 0.225 4.186 3.960 0.002 0.000 0.257 284 G HA3 0.225 4.186 3.960 0.002 0.000 0.257 284 G C 0.281 174.918 174.900 -0.439 0.000 1.451 284 G CA -0.467 44.526 45.100 -0.178 0.000 1.059 284 G HN 0.724 nan 8.290 nan 0.000 0.550 285 N N -0.796 117.768 118.700 -0.226 0.000 2.381 285 N HA 0.184 4.925 4.740 0.002 0.000 0.257 285 N C 0.331 175.868 175.510 0.046 0.000 1.409 285 N CA 0.053 52.933 53.050 -0.284 0.000 0.836 285 N CB 0.385 38.709 38.487 -0.272 0.000 1.384 285 N HN 0.645 nan 8.380 nan 0.000 0.490 286 G N 0.512 109.433 108.800 0.201 0.000 2.531 286 G HA2 0.383 4.344 3.960 0.002 0.000 0.313 286 G HA3 0.383 4.344 3.960 0.002 0.000 0.313 286 G C 0.539 175.520 174.900 0.135 0.000 1.238 286 G CA -0.741 44.454 45.100 0.158 0.000 0.994 286 G HN 0.164 nan 8.290 nan 0.000 0.493 287 R N -1.178 119.280 120.500 -0.071 0.000 2.276 287 R HA 0.158 4.499 4.340 0.002 0.000 0.196 287 R C -0.178 175.637 176.300 -0.809 0.000 0.961 287 R CA 0.582 56.436 56.100 -0.411 0.000 1.024 287 R CB 0.210 30.152 30.300 -0.598 0.000 0.940 287 R HN 0.357 nan 8.270 nan 0.000 0.480 288 F N 0.744 120.608 119.950 -0.143 0.000 2.749 288 F HA 0.258 4.786 4.527 0.002 0.000 0.380 288 F C -0.603 175.092 175.800 -0.175 0.000 1.365 288 F CA -1.272 56.336 58.000 -0.653 0.000 1.186 288 F CB 0.519 39.064 39.000 -0.757 0.000 1.080 288 F HN -0.245 nan 8.300 nan 0.000 0.513 289 D N 1.797 122.326 120.400 0.216 0.000 2.336 289 D HA 0.163 4.804 4.640 0.002 0.000 0.249 289 D C 0.268 176.822 176.300 0.424 0.000 1.213 289 D CA 0.270 54.488 54.000 0.363 0.000 0.870 289 D CB 1.895 42.970 40.800 0.459 0.000 1.076 289 D HN -0.088 nan 8.370 nan 0.000 0.483 290 V N 4.051 124.186 119.914 0.369 0.000 2.529 290 V HA -0.022 4.099 4.120 0.002 0.000 0.292 290 V C 1.146 177.242 176.094 0.002 0.000 1.028 290 V CA -0.249 62.142 62.300 0.152 0.000 1.074 290 V CB 0.217 32.085 31.823 0.075 0.000 0.958 290 V HN 0.354 nan 8.190 nan 0.000 0.481 291 L N 8.072 129.198 121.223 -0.162 0.000 2.464 291 L HA 0.306 4.646 4.340 0.002 0.000 0.264 291 L C -1.600 175.012 176.870 -0.430 0.000 1.199 291 L CA -1.264 53.344 54.840 -0.387 0.000 0.818 291 L CB 0.838 42.703 42.059 -0.324 0.000 1.102 291 L HN 0.500 nan 8.230 nan 0.000 0.473 292 P HA 0.215 nan 4.420 nan 0.000 0.278 292 P C -1.154 175.964 177.300 -0.303 0.000 1.266 292 P CA -0.505 62.309 63.100 -0.477 0.000 0.807 292 P CB 0.888 32.164 31.700 -0.705 0.000 1.094 293 L N 0.827 121.954 121.223 -0.160 0.000 2.289 293 L HA 0.378 4.719 4.340 0.002 0.000 0.285 293 L C 0.398 177.203 176.870 -0.109 0.000 1.049 293 L CA -0.745 54.054 54.840 -0.069 0.000 0.804 293 L CB 0.583 42.688 42.059 0.076 0.000 1.195 293 L HN 0.207 nan 8.230 nan 0.000 0.428 294 L N 5.369 126.512 121.223 -0.134 0.000 2.264 294 L HA 0.455 4.796 4.340 0.002 0.000 0.287 294 L C -0.587 176.165 176.870 -0.197 0.000 1.039 294 L CA -0.165 54.510 54.840 -0.275 0.000 0.829 294 L CB 0.874 42.698 42.059 -0.392 0.000 1.211 294 L HN 0.446 nan 8.230 nan 0.000 0.427 295 L N 4.202 125.345 121.223 -0.135 0.000 2.322 295 L HA 0.528 4.869 4.340 0.002 0.000 0.281 295 L C -0.350 176.438 176.870 -0.137 0.000 1.014 295 L CA -0.451 54.363 54.840 -0.043 0.000 0.815 295 L CB 1.880 44.005 42.059 0.110 0.000 1.247 295 L HN 0.550 nan 8.230 nan 0.000 0.421 296 Q N 2.536 122.278 119.800 -0.096 0.000 2.327 296 Q HA 0.666 5.007 4.340 0.002 0.000 0.270 296 Q C -1.048 174.883 176.000 -0.115 0.000 1.022 296 Q CA -0.572 55.168 55.803 -0.106 0.000 0.773 296 Q CB 2.109 30.848 28.738 0.001 0.000 1.251 296 Q HN 0.791 nan 8.270 nan 0.000 0.457 297 A N 5.040 127.740 122.820 -0.201 0.000 2.302 297 A HA 0.599 4.920 4.320 0.002 0.000 0.285 297 A C -2.374 174.948 177.584 -0.436 0.000 1.105 297 A CA -1.532 50.221 52.037 -0.473 0.000 0.816 297 A CB 0.082 18.911 19.000 -0.285 0.000 1.067 297 A HN 0.623 nan 8.150 nan 0.000 0.489 298 P HA -0.003 nan 4.420 nan 0.000 0.259 298 P C -0.562 176.637 177.300 -0.168 0.000 1.163 298 P CA 0.942 63.837 63.100 -0.342 0.000 0.760 298 P CB 0.108 31.604 31.700 -0.340 0.000 0.762 299 D N -0.049 120.300 120.400 -0.084 0.000 2.911 299 D HA -0.179 4.462 4.640 0.002 0.000 0.227 299 D C -0.014 176.266 176.300 -0.033 0.000 1.164 299 D CA 1.246 55.226 54.000 -0.034 0.000 0.782 299 D CB -0.586 40.197 40.800 -0.028 0.000 1.094 299 D HN 0.457 nan 8.370 nan 0.000 0.425 300 E N -0.427 119.741 120.200 -0.053 0.000 2.227 300 E HA 0.641 4.992 4.350 0.002 0.000 0.268 300 E C 0.205 176.777 176.600 -0.046 0.000 0.907 300 E CA -0.722 55.648 56.400 -0.051 0.000 0.786 300 E CB 1.614 31.268 29.700 -0.077 0.000 1.191 300 E HN 0.174 nan 8.360 nan 0.000 0.411 301 A N 3.784 126.578 122.820 -0.044 0.000 2.561 301 A HA 0.192 4.512 4.320 0.002 0.000 0.234 301 A C -1.919 175.528 177.584 -0.228 0.000 1.055 301 A CA -0.603 51.389 52.037 -0.076 0.000 0.756 301 A CB -0.679 18.303 19.000 -0.030 0.000 0.986 301 A HN 0.283 nan 8.150 nan 0.000 0.505 302 P HA 0.189 nan 4.420 nan 0.000 0.272 302 P C -0.500 176.472 177.300 -0.546 0.000 1.223 302 P CA 0.073 62.743 63.100 -0.717 0.000 0.784 302 P CB 0.718 31.469 31.700 -1.582 0.000 0.923 303 E N 0.498 120.432 120.200 -0.443 0.000 2.212 303 E HA 0.409 4.760 4.350 0.002 0.000 0.268 303 E C -0.836 175.342 176.600 -0.703 0.000 0.902 303 E CA -1.103 54.986 56.400 -0.517 0.000 0.779 303 E CB 1.648 31.067 29.700 -0.468 0.000 1.172 303 E HN 0.281 nan 8.360 nan 0.000 0.409 304 L N 3.404 124.161 121.223 -0.776 0.000 2.292 304 L HA 0.426 4.767 4.340 0.002 0.000 0.284 304 L C -1.586 174.687 176.870 -0.995 0.000 1.065 304 L CA 0.145 54.591 54.840 -0.657 0.000 0.806 304 L CB 0.159 41.994 42.059 -0.373 0.000 1.175 304 L HN 0.381 nan 8.230 nan 0.000 0.431 305 F N 4.327 124.037 119.950 -0.399 0.000 2.562 305 F HA 0.425 4.953 4.527 0.002 0.000 0.319 305 F C -0.284 175.242 175.800 -0.456 0.000 1.154 305 F CA -0.938 56.679 58.000 -0.638 0.000 0.931 305 F CB 1.665 39.895 39.000 -1.285 0.000 1.198 305 F HN 0.022 nan 8.300 nan 0.000 0.444 306 V N 4.747 124.577 119.914 -0.140 0.000 2.488 306 V HA 0.162 4.283 4.120 0.002 0.000 0.277 306 V C 0.358 176.549 176.094 0.162 0.000 1.046 306 V CA -0.568 61.733 62.300 0.003 0.000 0.986 306 V CB 0.913 32.787 31.823 0.086 0.000 0.989 306 V HN 0.542 nan 8.190 nan 0.000 0.475 307 L N 7.811 129.145 121.223 0.184 0.000 2.410 307 L HA 0.247 4.588 4.340 0.002 0.000 0.273 307 L C -2.010 174.969 176.870 0.180 0.000 1.152 307 L CA -1.454 53.537 54.840 0.251 0.000 0.855 307 L CB 0.392 42.525 42.059 0.123 0.000 1.129 307 L HN 0.471 nan 8.230 nan 0.000 0.463 308 P HA 0.079 nan 4.420 nan 0.000 0.266 308 P C -2.109 175.239 177.300 0.080 0.000 1.215 308 P CA -1.091 62.080 63.100 0.117 0.000 0.763 308 P CB 0.330 32.081 31.700 0.086 0.000 0.806 309 P HA -0.218 nan 4.420 nan 0.000 0.217 309 P C 1.417 178.749 177.300 0.054 0.000 1.148 309 P CA 1.317 64.461 63.100 0.073 0.000 0.828 309 P CB -0.179 31.569 31.700 0.080 0.000 0.783 310 E N 0.154 120.380 120.200 0.044 0.000 2.333 310 E HA -0.154 4.197 4.350 0.002 0.000 0.198 310 E C 1.653 178.266 176.600 0.022 0.000 1.007 310 E CA 1.015 57.433 56.400 0.030 0.000 0.845 310 E CB -1.066 28.648 29.700 0.024 0.000 0.766 310 E HN 0.315 nan 8.360 nan 0.000 0.507 311 L N 0.959 122.196 121.223 0.022 0.000 2.446 311 L HA 0.093 4.434 4.340 0.002 0.000 0.219 311 L C 0.649 177.531 176.870 0.020 0.000 1.116 311 L CA 0.105 54.951 54.840 0.011 0.000 0.844 311 L CB 0.511 42.566 42.059 -0.007 0.000 0.970 311 L HN -0.081 nan 8.230 nan 0.000 0.457 312 V N 2.095 122.025 119.914 0.028 0.000 2.304 312 V HA 0.121 4.242 4.120 0.002 0.000 0.262 312 V C 0.104 176.227 176.094 0.049 0.000 1.061 312 V CA -0.559 61.759 62.300 0.030 0.000 0.872 312 V CB 1.129 32.961 31.823 0.015 0.000 1.077 312 V HN 0.050 nan 8.190 nan 0.000 0.480 313 L N 5.680 126.937 121.223 0.057 0.000 2.410 313 L HA 0.373 4.714 4.340 0.002 0.000 0.273 313 L C 0.215 177.125 176.870 0.065 0.000 1.144 313 L CA 0.808 55.676 54.840 0.046 0.000 0.863 313 L CB 0.255 42.336 42.059 0.037 0.000 1.140 313 L HN 0.639 nan 8.230 nan 0.000 0.463 314 E N 3.305 123.523 120.200 0.031 0.000 2.277 314 E HA 0.561 4.912 4.350 0.002 0.000 0.266 314 E C -1.425 175.129 176.600 -0.077 0.000 0.901 314 E CA -1.000 55.419 56.400 0.031 0.000 0.782 314 E CB 2.453 32.202 29.700 0.082 0.000 1.228 314 E HN 0.369 nan 8.360 nan 0.000 0.424 315 V N 3.354 123.189 119.914 -0.133 0.000 2.350 315 V HA 0.286 4.407 4.120 0.002 0.000 0.285 315 V C -2.365 173.665 176.094 -0.107 0.000 1.014 315 V CA -2.080 60.073 62.300 -0.246 0.000 0.831 315 V CB 1.150 32.557 31.823 -0.693 0.000 1.000 315 V HN 0.536 nan 8.190 nan 0.000 0.433 316 P HA 0.223 nan 4.420 nan 0.000 0.268 316 P C -0.732 176.577 177.300 0.014 0.000 1.205 316 P CA 0.034 63.109 63.100 -0.041 0.000 0.771 316 P CB 0.539 32.222 31.700 -0.028 0.000 0.858 317 L N 3.433 124.701 121.223 0.075 0.000 2.282 317 L HA 0.495 4.836 4.340 0.002 0.000 0.288 317 L C 0.986 178.028 176.870 0.286 0.000 1.033 317 L CA -0.314 54.640 54.840 0.191 0.000 0.807 317 L CB 0.850 43.089 42.059 0.301 0.000 1.209 317 L HN 0.501 nan 8.230 nan 0.000 0.423 318 E N 1.885 122.219 120.200 0.222 0.000 2.450 318 E HA 0.476 4.827 4.350 0.002 0.000 0.272 318 E C -1.394 175.224 176.600 0.031 0.000 0.967 318 E CA -0.960 55.577 56.400 0.228 0.000 0.818 318 E CB 2.456 32.256 29.700 0.166 0.000 1.401 318 E HN 0.454 nan 8.360 nan 0.000 0.450 319 H N 0.526 119.472 119.070 -0.206 0.000 2.572 319 H HA 0.249 4.806 4.556 0.002 0.000 0.359 319 H C -1.979 173.043 175.328 -0.510 0.000 1.134 319 H CA -2.292 53.473 56.048 -0.472 0.000 1.187 319 H CB 2.194 31.570 29.762 -0.642 0.000 1.597 319 H HN 0.351 nan 8.280 nan 0.000 0.524 320 P HA -0.128 nan 4.420 nan 0.000 0.218 320 P C 0.940 178.068 177.300 -0.286 0.000 1.148 320 P CA 1.853 64.435 63.100 -0.863 0.000 0.822 320 P CB 0.399 31.599 31.700 -0.833 0.000 0.784 321 T N -4.573 109.987 114.554 0.010 0.000 2.989 321 T HA 0.191 4.542 4.350 0.002 0.000 0.250 321 T C 0.874 175.523 174.700 -0.086 0.000 0.981 321 T CA -0.235 61.867 62.100 0.002 0.000 0.980 321 T CB -0.608 68.269 68.868 0.015 0.000 1.133 321 T HN -0.068 nan 8.240 nan 0.000 0.489 322 L N 3.608 124.702 121.223 -0.216 0.000 2.385 322 L HA 0.321 4.662 4.340 0.002 0.000 0.285 322 L C 1.533 177.994 176.870 -0.681 0.000 1.125 322 L CA -0.388 53.997 54.840 -0.758 0.000 0.890 322 L CB 0.358 41.553 42.059 -1.440 0.000 1.251 322 L HN 0.410 nan 8.230 nan 0.000 0.445 323 E N 3.467 123.410 120.200 -0.428 0.000 2.204 323 E HA -0.202 4.149 4.350 0.002 0.000 0.194 323 E C 1.539 178.078 176.600 -0.103 0.000 0.989 323 E CA 1.118 57.412 56.400 -0.177 0.000 0.824 323 E CB -0.105 29.572 29.700 -0.037 0.000 0.756 323 E HN 0.841 nan 8.360 nan 0.000 0.477 324 W N 0.430 121.776 121.300 0.077 0.000 2.595 324 W HA 0.026 4.687 4.660 0.002 0.000 0.257 324 W C 1.431 178.009 176.519 0.097 0.000 1.267 324 W CA -0.281 57.103 57.345 0.065 0.000 1.300 324 W CB -0.834 28.644 29.460 0.030 0.000 1.120 324 W HN -0.074 nan 8.180 nan 0.000 0.618 325 F N 3.118 122.875 119.950 -0.321 0.000 2.065 325 F HA -0.169 4.359 4.527 0.001 0.000 0.298 325 F C 2.794 178.634 175.800 0.067 0.000 1.112 325 F CA 3.167 61.104 58.000 -0.104 0.000 1.212 325 F CB -0.824 37.977 39.000 -0.333 0.000 0.975 325 F HN -0.072 nan 8.300 nan 0.000 0.476 326 A N 0.166 123.152 122.820 0.277 0.000 2.009 326 A HA -0.278 4.043 4.320 0.002 0.000 0.222 326 A C 2.275 179.924 177.584 0.109 0.000 1.175 326 A CA 2.137 54.282 52.037 0.179 0.000 0.651 326 A CB -1.622 17.455 19.000 0.128 0.000 0.815 326 A HN 0.546 nan 8.150 nan 0.000 0.459 327 A N -0.737 122.158 122.820 0.125 0.000 2.119 327 A HA 0.214 4.535 4.320 0.002 0.000 0.216 327 A C 1.869 179.493 177.584 0.066 0.000 1.152 327 A CA 0.886 52.984 52.037 0.102 0.000 0.708 327 A CB -0.512 18.565 19.000 0.129 0.000 0.805 327 A HN 0.498 nan 8.150 nan 0.000 0.460 328 L N -0.761 120.477 121.223 0.024 0.000 2.447 328 L HA -0.064 4.277 4.340 0.002 0.000 0.225 328 L C 1.821 178.702 176.870 0.017 0.000 1.148 328 L CA 0.668 55.489 54.840 -0.032 0.000 0.808 328 L CB -0.758 41.172 42.059 -0.215 0.000 0.928 328 L HN 0.567 nan 8.230 nan 0.000 0.448 329 G N 0.158 108.974 108.800 0.027 0.000 2.225 329 G HA2 -0.275 3.686 3.960 0.002 0.000 0.267 329 G HA3 -0.275 3.686 3.960 0.002 0.000 0.267 329 G C 0.036 174.928 174.900 -0.014 0.000 1.024 329 G CA -0.140 44.984 45.100 0.040 0.000 0.784 329 G HN 0.104 nan 8.290 nan 0.000 0.507 330 L N 0.207 121.393 121.223 -0.062 0.000 2.436 330 L HA 0.774 5.115 4.340 0.002 0.000 0.265 330 L C 1.038 177.698 176.870 -0.351 0.000 1.168 330 L CA -0.175 54.550 54.840 -0.192 0.000 0.815 330 L CB 0.933 42.972 42.059 -0.033 0.000 1.109 330 L HN 0.677 nan 8.230 nan 0.000 0.462 331 R N 1.725 121.806 120.500 -0.699 0.000 2.712 331 R HA 0.467 4.808 4.340 0.002 0.000 0.272 331 R C -1.937 174.311 176.300 -0.088 0.000 1.032 331 R CA -0.894 54.976 56.100 -0.384 0.000 0.874 331 R CB 1.377 31.422 30.300 -0.424 0.000 1.256 331 R HN 0.602 nan 8.270 nan 0.000 0.468 332 W N 1.661 122.924 121.300 -0.062 0.000 3.075 332 W HA 0.401 5.062 4.660 0.002 0.000 0.334 332 W C -1.292 175.318 176.519 0.152 0.000 1.243 332 W CA -0.982 56.418 57.345 0.093 0.000 1.170 332 W CB 2.051 31.474 29.460 -0.062 0.000 1.452 332 W HN 0.673 nan 8.180 nan 0.000 0.572 333 Y N 0.773 121.029 120.300 -0.073 0.000 2.301 333 Y HA 0.591 5.142 4.550 0.002 0.000 0.325 333 Y C 0.799 176.961 175.900 0.436 0.000 1.203 333 Y CA -0.137 57.991 58.100 0.047 0.000 1.255 333 Y CB 0.438 38.766 38.460 -0.220 0.000 1.232 333 Y HN 0.366 nan 8.280 nan 0.000 0.501 334 A N 2.511 125.603 122.820 0.454 0.000 1.969 334 A HA -0.014 4.307 4.320 0.002 0.000 0.218 334 A C 0.569 178.505 177.584 0.586 0.000 1.169 334 A CA 0.745 53.088 52.037 0.511 0.000 0.635 334 A CB -0.364 18.781 19.000 0.241 0.000 0.810 334 A HN 0.678 nan 8.150 nan 0.000 0.445 335 L N 1.688 123.205 121.223 0.490 0.000 2.276 335 L HA 0.446 4.787 4.340 0.002 0.000 0.286 335 L C -2.637 174.364 176.870 0.219 0.000 1.024 335 L CA -2.337 52.676 54.840 0.289 0.000 0.826 335 L CB 1.700 43.874 42.059 0.192 0.000 1.211 335 L HN -0.028 nan 8.230 nan 0.000 0.422 336 P HA 0.402 nan 4.420 nan 0.000 0.297 336 P C -1.540 175.659 177.300 -0.169 0.000 1.342 336 P CA -0.418 62.529 63.100 -0.255 0.000 0.801 336 P CB 1.547 32.710 31.700 -0.895 0.000 0.920 337 A N 4.384 127.118 122.820 -0.144 0.000 2.410 337 A HA 0.464 4.785 4.320 0.002 0.000 0.289 337 A C -0.400 176.953 177.584 -0.385 0.000 1.200 337 A CA -0.641 51.247 52.037 -0.248 0.000 0.751 337 A CB 0.882 19.772 19.000 -0.184 0.000 1.161 337 A HN 0.296 nan 8.150 nan 0.000 0.459 338 V N 2.751 122.230 119.914 -0.725 0.000 2.530 338 V HA 0.380 4.501 4.120 0.002 0.000 0.282 338 V C 1.155 176.826 176.094 -0.705 0.000 1.048 338 V CA 0.891 62.710 62.300 -0.802 0.000 0.997 338 V CB 1.309 32.392 31.823 -1.234 0.000 0.987 338 V HN 1.128 nan 8.190 nan 0.000 0.477 339 S N 1.406 116.888 115.700 -0.364 0.000 2.847 339 S HA 0.056 4.527 4.470 0.002 0.000 0.254 339 S C 0.729 175.269 174.600 -0.100 0.000 1.039 339 S CA 0.089 58.172 58.200 -0.195 0.000 1.113 339 S CB -0.445 62.682 63.200 -0.122 0.000 1.092 339 S HN 0.906 nan 8.310 nan 0.000 0.620 340 N N 0.368 118.976 118.700 -0.153 0.000 2.205 340 N HA 0.307 5.048 4.740 0.002 0.000 0.201 340 N C 0.257 175.636 175.510 -0.218 0.000 1.128 340 N CA -0.492 52.460 53.050 -0.164 0.000 0.867 340 N CB 0.114 38.477 38.487 -0.207 0.000 0.996 340 N HN 0.269 nan 8.380 nan 0.000 0.503 341 M N 1.282 120.810 119.600 -0.121 0.000 2.444 341 M HA 0.344 4.825 4.480 0.002 0.000 0.319 341 M C -0.715 175.667 176.300 0.135 0.000 1.183 341 M CA -0.900 54.381 55.300 -0.033 0.000 1.032 341 M CB 2.440 35.120 32.600 0.133 0.000 1.569 341 M HN 0.094 nan 8.290 nan 0.000 0.468 342 L N 2.605 123.915 121.223 0.145 0.000 2.307 342 L HA 0.553 4.894 4.340 0.002 0.000 0.284 342 L C -1.380 175.618 176.870 0.213 0.000 1.023 342 L CA -0.937 53.998 54.840 0.158 0.000 0.810 342 L CB 1.235 43.337 42.059 0.072 0.000 1.231 342 L HN 0.616 nan 8.230 nan 0.000 0.423 343 L N 5.203 126.559 121.223 0.222 0.000 2.264 343 L HA 0.446 4.787 4.340 0.002 0.000 0.289 343 L C -0.465 176.447 176.870 0.070 0.000 1.044 343 L CA 0.268 55.146 54.840 0.062 0.000 0.807 343 L CB 1.081 43.165 42.059 0.042 0.000 1.192 343 L HN 0.643 nan 8.230 nan 0.000 0.425 344 E N 6.705 126.861 120.200 -0.072 0.000 2.133 344 E HA 0.403 4.754 4.350 0.002 0.000 0.274 344 E C -1.565 174.964 176.600 -0.117 0.000 0.930 344 E CA -0.444 55.925 56.400 -0.052 0.000 0.770 344 E CB 1.136 30.801 29.700 -0.058 0.000 1.104 344 E HN 0.734 nan 8.360 nan 0.000 0.403 345 I N 2.690 123.199 120.570 -0.102 0.000 2.512 345 I HA 0.281 4.452 4.170 0.002 0.000 0.287 345 I C 0.815 176.718 176.117 -0.357 0.000 1.069 345 I CA -0.606 60.505 61.300 -0.316 0.000 1.056 345 I CB 1.980 39.730 38.000 -0.416 0.000 1.229 345 I HN 0.802 nan 8.210 nan 0.000 0.429 346 G N 4.034 112.643 108.800 -0.317 0.000 2.203 346 G HA2 -0.153 3.808 3.960 0.002 0.000 0.263 346 G HA3 -0.153 3.808 3.960 0.002 0.000 0.263 346 G C 0.999 175.968 174.900 0.115 0.000 1.012 346 G CA 0.585 45.664 45.100 -0.035 0.000 0.749 346 G HN 1.601 nan 8.290 nan 0.000 0.512 347 G N -1.848 106.964 108.800 0.019 0.000 2.217 347 G HA2 -0.216 3.745 3.960 0.002 0.000 0.246 347 G HA3 -0.216 3.745 3.960 0.002 0.000 0.246 347 G C 0.495 175.356 174.900 -0.065 0.000 0.990 347 G CA 0.439 45.552 45.100 0.021 0.000 0.627 347 G HN 1.300 nan 8.290 nan 0.000 0.522 348 L N 0.948 122.081 121.223 -0.151 0.000 2.395 348 L HA 0.544 4.885 4.340 0.002 0.000 0.269 348 L C 0.379 177.019 176.870 -0.383 0.000 1.133 348 L CA -0.269 54.358 54.840 -0.354 0.000 0.812 348 L CB 0.896 42.645 42.059 -0.517 0.000 1.125 348 L HN 0.207 nan 8.230 nan 0.000 0.452 349 E N 2.606 122.496 120.200 -0.517 0.000 2.176 349 E HA 0.372 4.723 4.350 0.002 0.000 0.267 349 E C -1.499 174.762 176.600 -0.566 0.000 0.893 349 E CA -0.442 55.742 56.400 -0.360 0.000 0.761 349 E CB 1.700 31.291 29.700 -0.181 0.000 1.133 349 E HN 0.265 nan 8.360 nan 0.000 0.409 350 F N 1.899 121.824 119.950 -0.040 0.000 2.293 350 F HA 0.107 4.635 4.527 0.002 0.000 0.370 350 F C 1.478 177.315 175.800 0.061 0.000 1.090 350 F CA -0.528 57.474 58.000 0.003 0.000 1.133 350 F CB 1.140 40.128 39.000 -0.021 0.000 1.360 350 F HN 0.429 nan 8.300 nan 0.000 0.489 351 S N 1.272 117.072 115.700 0.168 0.000 2.481 351 S HA 0.257 4.728 4.470 0.002 0.000 0.231 351 S C 0.800 175.513 174.600 0.187 0.000 0.996 351 S CA 0.289 58.574 58.200 0.141 0.000 0.942 351 S CB 0.084 63.346 63.200 0.104 0.000 0.768 351 S HN 0.486 nan 8.310 nan 0.000 0.520 352 A N 0.574 123.556 122.820 0.270 0.000 2.340 352 A HA 0.840 5.161 4.320 0.002 0.000 0.297 352 A C -0.213 177.614 177.584 0.406 0.000 1.195 352 A CA -0.230 51.995 52.037 0.314 0.000 0.769 352 A CB 1.035 20.207 19.000 0.287 0.000 1.163 352 A HN 1.024 nan 8.150 nan 0.000 0.472 353 A N 4.285 127.299 122.820 0.324 0.000 3.277 353 A HA 0.625 4.946 4.320 0.002 0.000 0.281 353 A C -3.124 174.624 177.584 0.273 0.000 1.179 353 A CA -0.858 51.341 52.037 0.271 0.000 0.879 353 A CB 0.465 19.625 19.000 0.266 0.000 1.374 353 A HN 0.510 nan 8.150 nan 0.000 0.590 354 P HA 0.534 nan 4.420 nan 0.000 0.271 354 P C -0.772 176.562 177.300 0.056 0.000 1.216 354 P CA 0.235 63.316 63.100 -0.031 0.000 0.776 354 P CB 0.473 32.097 31.700 -0.126 0.000 0.881 355 F N -0.754 119.133 119.950 -0.105 0.000 2.599 355 F HA 0.769 5.297 4.527 0.002 0.000 0.311 355 F C -0.739 174.992 175.800 -0.114 0.000 1.076 355 F CA -1.125 56.832 58.000 -0.072 0.000 0.937 355 F CB 1.599 40.441 39.000 -0.262 0.000 1.282 355 F HN 0.402 nan 8.300 nan 0.000 0.460 356 S N 0.279 116.073 115.700 0.157 0.000 2.556 356 S HA 0.964 5.434 4.470 0.002 0.000 0.271 356 S C -0.749 173.816 174.600 -0.058 0.000 1.135 356 S CA -0.194 58.025 58.200 0.033 0.000 0.858 356 S CB 1.523 64.820 63.200 0.163 0.000 1.114 356 S HN 1.493 nan 8.310 nan 0.000 0.468 357 G N -0.087 108.632 108.800 -0.136 0.000 3.310 357 G HA2 0.741 4.702 3.960 0.002 0.000 0.174 357 G HA3 0.741 4.702 3.960 0.002 0.000 0.174 357 G C -1.521 173.369 174.900 -0.017 0.000 1.097 357 G CA -0.423 44.530 45.100 -0.245 0.000 0.795 357 G HN 1.059 nan 8.290 nan 0.000 0.670 358 W N -1.588 119.717 121.300 0.009 0.000 2.992 358 W HA 0.825 5.486 4.660 0.002 0.000 0.342 358 W C -1.568 174.945 176.519 -0.011 0.000 1.176 358 W CA -2.059 55.301 57.345 0.025 0.000 1.118 358 W CB 0.491 30.012 29.460 0.102 0.000 1.457 358 W HN 0.383 nan 8.180 nan 0.000 0.573 359 Y N 2.338 122.822 120.300 0.306 0.000 2.336 359 Y HA 0.287 4.838 4.550 0.002 0.000 0.331 359 Y C 0.795 176.756 175.900 0.101 0.000 1.211 359 Y CA -0.753 57.403 58.100 0.094 0.000 1.346 359 Y CB 1.201 39.611 38.460 -0.084 0.000 1.271 359 Y HN 0.398 nan 8.280 nan 0.000 0.538 360 M N 2.158 121.913 119.600 0.258 0.000 2.209 360 M HA 0.189 4.670 4.480 0.002 0.000 0.355 360 M C 0.994 177.294 176.300 0.000 0.000 1.171 360 M CA -0.241 55.136 55.300 0.129 0.000 1.069 360 M CB 1.109 33.763 32.600 0.089 0.000 1.622 360 M HN 0.834 nan 8.290 nan 0.000 0.459 361 S N 1.091 116.748 115.700 -0.071 0.000 2.419 361 S HA -0.155 4.315 4.470 0.002 0.000 0.235 361 S C 1.470 175.928 174.600 -0.237 0.000 1.019 361 S CA 1.854 59.926 58.200 -0.213 0.000 0.982 361 S CB -1.202 61.908 63.200 -0.149 0.000 0.789 361 S HN 0.919 nan 8.310 nan 0.000 0.490 362 T N 0.118 114.564 114.554 -0.181 0.000 3.007 362 T HA 0.010 4.361 4.350 0.002 0.000 0.270 362 T C 1.476 176.023 174.700 -0.256 0.000 1.107 362 T CA 1.110 63.058 62.100 -0.254 0.000 1.118 362 T CB -0.511 68.163 68.868 -0.323 0.000 0.889 362 T HN 0.605 nan 8.240 nan 0.000 0.506 363 E N 0.870 120.937 120.200 -0.222 0.000 2.106 363 E HA 0.015 4.366 4.350 0.002 0.000 0.192 363 E C 1.976 178.329 176.600 -0.412 0.000 0.984 363 E CA 1.146 57.421 56.400 -0.208 0.000 0.806 363 E CB -0.241 29.462 29.700 0.005 0.000 0.750 363 E HN 0.575 nan 8.360 nan 0.000 0.458 364 I N 0.344 120.531 120.570 -0.638 0.000 2.270 364 I HA -0.051 4.120 4.170 0.002 0.000 0.239 364 I C 2.591 178.356 176.117 -0.587 0.000 1.080 364 I CA 0.944 61.686 61.300 -0.929 0.000 1.383 364 I CB -0.527 36.784 38.000 -1.148 0.000 1.097 364 I HN 0.104 nan 8.210 nan 0.000 0.420 365 G N 0.101 108.657 108.800 -0.406 0.000 2.422 365 G HA2 -0.175 3.786 3.960 0.002 0.000 0.218 365 G HA3 -0.175 3.786 3.960 0.002 0.000 0.218 365 G C 1.608 176.395 174.900 -0.188 0.000 1.146 365 G CA 1.574 46.529 45.100 -0.241 0.000 0.769 365 G HN 0.299 nan 8.290 nan 0.000 0.547 366 T N -0.081 114.340 114.554 -0.222 0.000 2.990 366 T HA 0.098 4.449 4.350 0.002 0.000 0.237 366 T C 2.536 177.133 174.700 -0.171 0.000 1.009 366 T CA 0.280 62.272 62.100 -0.181 0.000 1.195 366 T CB 0.056 68.797 68.868 -0.212 0.000 0.885 366 T HN 0.017 nan 8.240 nan 0.000 0.424 367 R N 1.883 122.261 120.500 -0.203 0.000 2.055 367 R HA 0.039 4.380 4.340 0.002 0.000 0.228 367 R C 2.053 178.251 176.300 -0.169 0.000 1.143 367 R CA 1.293 57.288 56.100 -0.175 0.000 0.945 367 R CB -1.078 29.120 30.300 -0.170 0.000 0.841 367 R HN 0.374 nan 8.270 nan 0.000 0.429 368 D N 0.932 121.181 120.400 -0.251 0.000 2.104 368 D HA -0.107 4.534 4.640 0.002 0.000 0.194 368 D C 2.111 178.351 176.300 -0.100 0.000 0.994 368 D CA 1.119 54.973 54.000 -0.244 0.000 0.830 368 D CB -0.073 40.242 40.800 -0.808 0.000 0.959 368 D HN 0.159 nan 8.370 nan 0.000 0.452 369 L N -0.484 120.626 121.223 -0.188 0.000 2.354 369 L HA 0.035 4.376 4.340 0.002 0.000 0.212 369 L C 2.071 178.972 176.870 0.051 0.000 1.091 369 L CA 0.347 55.176 54.840 -0.019 0.000 0.828 369 L CB 0.328 42.346 42.059 -0.069 0.000 0.973 369 L HN 0.067 nan 8.230 nan 0.000 0.461 370 C N -1.508 117.783 119.300 -0.016 0.000 2.791 370 C HA 0.143 4.604 4.460 0.002 0.000 0.288 370 C C 0.729 175.717 174.990 -0.002 0.000 1.271 370 C CA -0.877 58.145 59.018 0.007 0.000 1.726 370 C CB -0.260 27.468 27.740 -0.020 0.000 2.145 370 C HN 0.318 nan 8.230 nan 0.000 0.572 371 D N 2.406 122.778 120.400 -0.047 0.000 2.506 371 D HA 0.032 4.673 4.640 0.002 0.000 0.234 371 D C -1.501 174.798 176.300 -0.003 0.000 1.143 371 D CA -0.772 53.191 54.000 -0.062 0.000 0.871 371 D CB 0.469 41.101 40.800 -0.279 0.000 1.190 371 D HN 0.177 nan 8.370 nan 0.000 0.459 372 P HA -0.090 nan 4.420 nan 0.000 0.222 372 P C 0.696 178.094 177.300 0.164 0.000 1.153 372 P CA 1.032 64.220 63.100 0.147 0.000 0.798 372 P CB 0.027 31.820 31.700 0.156 0.000 0.796 373 H N -2.324 116.760 119.070 0.024 0.000 2.538 373 H HA 0.343 4.900 4.556 0.002 0.000 0.286 373 H C 0.816 176.156 175.328 0.020 0.000 1.035 373 H CA -0.099 55.960 56.048 0.019 0.000 1.169 373 H CB -0.069 29.705 29.762 0.020 0.000 1.417 373 H HN -0.041 nan 8.280 nan 0.000 0.567 374 R N -0.192 120.200 120.500 -0.180 0.000 3.006 374 R HA 0.182 4.523 4.340 0.002 0.000 0.150 374 R C 1.080 177.349 176.300 -0.052 0.000 1.285 374 R CA -0.703 55.331 56.100 -0.112 0.000 0.813 374 R CB -0.840 29.414 30.300 -0.078 0.000 1.582 374 R HN 0.103 nan 8.270 nan 0.000 0.441 375 Y N 1.708 122.034 120.300 0.043 0.000 2.421 375 Y HA -0.026 4.525 4.550 0.002 0.000 0.292 375 Y C 0.770 176.703 175.900 0.055 0.000 1.136 375 Y CA 1.265 59.408 58.100 0.072 0.000 1.255 375 Y CB -0.136 38.413 38.460 0.149 0.000 0.991 375 Y HN 0.536 nan 8.280 nan 0.000 0.552 376 N N 0.957 119.751 118.700 0.157 0.000 2.714 376 N HA -0.223 4.518 4.740 0.002 0.000 0.253 376 N C 0.431 176.024 175.510 0.139 0.000 1.024 376 N CA 0.476 53.596 53.050 0.117 0.000 0.726 376 N CB -1.066 37.472 38.487 0.085 0.000 0.908 376 N HN 0.640 nan 8.380 nan 0.000 0.542 377 I N -3.424 117.238 120.570 0.154 0.000 3.883 377 I HA 0.031 4.202 4.170 0.002 0.000 0.326 377 I C 1.845 178.057 176.117 0.157 0.000 1.283 377 I CA -0.450 60.938 61.300 0.147 0.000 1.161 377 I CB -0.025 38.061 38.000 0.144 0.000 1.012 377 I HN 0.064 nan 8.210 nan 0.000 0.421 378 L N 2.057 123.388 121.223 0.180 0.000 2.021 378 L HA -0.250 4.091 4.340 0.002 0.000 0.215 378 L C 2.636 179.728 176.870 0.369 0.000 1.074 378 L CA 2.365 57.352 54.840 0.245 0.000 0.760 378 L CB -0.955 41.219 42.059 0.192 0.000 0.889 378 L HN 0.573 nan 8.230 nan 0.000 0.433 379 E N -1.168 119.240 120.200 0.346 0.000 2.047 379 E HA -0.220 4.131 4.350 0.002 0.000 0.191 379 E C 1.771 178.396 176.600 0.042 0.000 0.987 379 E CA 1.217 57.743 56.400 0.209 0.000 0.799 379 E CB -0.041 29.718 29.700 0.098 0.000 0.752 379 E HN 0.439 nan 8.360 nan 0.000 0.449 380 D N 0.410 120.838 120.400 0.048 0.000 2.154 380 D HA -0.206 4.435 4.640 0.002 0.000 0.190 380 D C 2.083 178.377 176.300 -0.010 0.000 1.003 380 D CA 1.793 55.792 54.000 -0.001 0.000 0.849 380 D CB -0.464 40.348 40.800 0.019 0.000 0.942 380 D HN 0.151 nan 8.370 nan 0.000 0.446 381 V N 1.217 121.182 119.914 0.085 0.000 2.343 381 V HA -0.230 3.891 4.120 0.002 0.000 0.247 381 V C 2.511 178.682 176.094 0.129 0.000 1.051 381 V CA 1.855 64.252 62.300 0.162 0.000 1.036 381 V CB -0.831 31.172 31.823 0.300 0.000 0.654 381 V HN 0.221 nan 8.190 nan 0.000 0.451 382 A N -0.351 122.562 122.820 0.156 0.000 1.930 382 A HA -0.132 4.189 4.320 0.002 0.000 0.217 382 A C 2.382 179.940 177.584 -0.043 0.000 1.175 382 A CA 1.878 54.003 52.037 0.148 0.000 0.627 382 A CB -0.589 18.599 19.000 0.314 0.000 0.815 382 A HN 0.338 nan 8.150 nan 0.000 0.443 383 V N -0.893 118.942 119.914 -0.132 0.000 2.358 383 V HA -0.300 3.821 4.120 0.002 0.000 0.246 383 V C 2.600 178.528 176.094 -0.276 0.000 1.047 383 V CA 2.009 64.189 62.300 -0.201 0.000 1.035 383 V CB -0.986 30.719 31.823 -0.196 0.000 0.658 383 V HN 0.710 nan 8.190 nan 0.000 0.452 384 C N -0.447 118.616 119.300 -0.395 0.000 2.422 384 C HA -0.119 4.342 4.460 0.002 0.000 0.279 384 C C 2.614 177.101 174.990 -0.838 0.000 1.305 384 C CA 0.884 59.395 59.018 -0.845 0.000 1.757 384 C CB -0.995 25.912 27.740 -1.388 0.000 1.962 384 C HN 0.521 nan 8.230 nan 0.000 0.499 385 M N 0.284 119.691 119.600 -0.322 0.000 2.659 385 M HA 0.002 4.483 4.480 0.002 0.000 0.243 385 M C 0.712 176.997 176.300 -0.024 0.000 1.111 385 M CA 0.906 56.223 55.300 0.028 0.000 1.070 385 M CB -0.495 32.222 32.600 0.195 0.000 1.525 385 M HN 0.296 nan 8.290 nan 0.000 0.517 386 D N 1.116 121.441 120.400 -0.125 0.000 2.837 386 D HA -0.168 4.473 4.640 0.002 0.000 0.230 386 D C -0.754 175.515 176.300 -0.053 0.000 1.152 386 D CA 0.518 54.459 54.000 -0.098 0.000 0.736 386 D CB -0.956 39.796 40.800 -0.079 0.000 1.084 386 D HN 0.339 nan 8.370 nan 0.000 0.429 387 L N -0.117 121.085 121.223 -0.034 0.000 2.453 387 L HA 0.284 4.625 4.340 0.002 0.000 0.261 387 L C 0.969 177.795 176.870 -0.072 0.000 1.179 387 L CA -0.591 54.252 54.840 0.005 0.000 0.813 387 L CB 0.434 42.558 42.059 0.107 0.000 1.110 387 L HN 0.043 nan 8.230 nan 0.000 0.466 388 D N 0.400 120.780 120.400 -0.034 0.000 2.342 388 D HA 0.006 4.647 4.640 0.002 0.000 0.260 388 D C 0.707 176.874 176.300 -0.221 0.000 1.278 388 D CA 0.188 54.136 54.000 -0.087 0.000 0.910 388 D CB 1.003 41.795 40.800 -0.014 0.000 1.079 388 D HN 0.426 nan 8.370 nan 0.000 0.496 389 T N 3.466 117.744 114.554 -0.460 0.000 3.148 389 T HA 0.037 4.388 4.350 0.002 0.000 0.253 389 T C 1.682 176.071 174.700 -0.520 0.000 1.134 389 T CA 0.341 61.848 62.100 -0.988 0.000 1.051 389 T CB 0.101 68.403 68.868 -0.943 0.000 0.959 389 T HN 0.350 nan 8.240 nan 0.000 0.525 390 R N 0.598 120.974 120.500 -0.207 0.000 2.275 390 R HA 0.108 4.449 4.340 0.002 0.000 0.199 390 R C 0.840 177.168 176.300 0.048 0.000 0.989 390 R CA 0.516 56.574 56.100 -0.070 0.000 1.016 390 R CB 0.333 30.602 30.300 -0.052 0.000 0.918 390 R HN 0.125 nan 8.270 nan 0.000 0.473 391 T N -1.423 113.210 114.554 0.132 0.000 2.933 391 T HA 0.107 4.458 4.350 0.002 0.000 0.305 391 T C 1.095 175.979 174.700 0.306 0.000 1.092 391 T CA -0.639 61.567 62.100 0.176 0.000 1.008 391 T CB 1.817 70.750 68.868 0.108 0.000 1.102 391 T HN 0.166 nan 8.240 nan 0.000 0.469 392 T N 0.950 115.631 114.554 0.211 0.000 2.867 392 T HA -0.087 4.264 4.350 0.002 0.000 0.268 392 T C 2.098 176.844 174.700 0.076 0.000 1.057 392 T CA 1.643 63.818 62.100 0.124 0.000 1.136 392 T CB -0.639 68.253 68.868 0.040 0.000 0.874 392 T HN 0.719 nan 8.240 nan 0.000 0.466 393 S N 2.109 117.861 115.700 0.088 0.000 2.515 393 S HA -0.036 4.435 4.470 0.002 0.000 0.231 393 S C 2.145 176.789 174.600 0.074 0.000 0.987 393 S CA 0.712 58.948 58.200 0.058 0.000 0.936 393 S CB -0.802 62.426 63.200 0.048 0.000 0.766 393 S HN 0.734 nan 8.310 nan 0.000 0.528 394 S N 1.823 117.600 115.700 0.129 0.000 2.515 394 S HA 0.166 4.637 4.470 0.002 0.000 0.231 394 S C 1.047 175.726 174.600 0.131 0.000 0.987 394 S CA 0.456 58.741 58.200 0.141 0.000 0.936 394 S CB -1.007 62.311 63.200 0.196 0.000 0.766 394 S HN 0.645 nan 8.310 nan 0.000 0.528 395 L N 0.351 121.618 121.223 0.073 0.000 4.040 395 L HA -0.183 4.158 4.340 0.002 0.000 0.410 395 L C 1.727 178.596 176.870 -0.002 0.000 1.187 395 L CA 0.750 55.574 54.840 -0.027 0.000 0.956 395 L CB -2.582 39.472 42.059 -0.007 0.000 2.022 395 L HN 0.761 nan 8.230 nan 0.000 0.897 396 W N 0.416 121.728 121.300 0.021 0.000 2.325 396 W HA -0.228 4.433 4.660 0.001 0.000 0.299 396 W C 1.717 178.255 176.519 0.031 0.000 1.215 396 W CA 1.600 58.960 57.345 0.025 0.000 1.244 396 W CB -0.794 28.677 29.460 0.019 0.000 1.140 396 W HN 0.304 nan 8.180 nan 0.000 0.523 397 K N 1.033 121.004 120.400 -0.714 0.000 2.026 397 K HA -0.167 4.154 4.320 0.002 0.000 0.208 397 K C 1.581 178.041 176.600 -0.233 0.000 1.048 397 K CA 2.379 58.281 56.287 -0.642 0.000 0.929 397 K CB -0.466 31.512 32.500 -0.870 0.000 0.713 397 K HN 0.060 nan 8.250 nan 0.000 0.439 398 D N 0.792 121.074 120.400 -0.195 0.000 2.104 398 D HA -0.140 4.501 4.640 0.002 0.000 0.194 398 D C 1.723 178.012 176.300 -0.018 0.000 0.994 398 D CA 1.277 55.221 54.000 -0.092 0.000 0.830 398 D CB 0.005 40.760 40.800 -0.076 0.000 0.959 398 D HN 0.124 nan 8.370 nan 0.000 0.452 399 K N 0.320 120.734 120.400 0.022 0.000 2.057 399 K HA -0.021 4.300 4.320 0.002 0.000 0.207 399 K C 2.181 178.845 176.600 0.107 0.000 1.049 399 K CA 1.154 57.486 56.287 0.076 0.000 0.931 399 K CB -0.128 32.439 32.500 0.111 0.000 0.714 399 K HN 0.105 nan 8.250 nan 0.000 0.440 400 A N 1.354 124.256 122.820 0.136 0.000 1.929 400 A HA -0.018 4.303 4.320 0.002 0.000 0.216 400 A C 2.342 180.006 177.584 0.133 0.000 1.176 400 A CA 1.502 53.649 52.037 0.183 0.000 0.628 400 A CB -0.531 18.624 19.000 0.257 0.000 0.816 400 A HN 0.310 nan 8.150 nan 0.000 0.444 401 A N -0.308 122.547 122.820 0.058 0.000 1.908 401 A HA -0.061 4.260 4.320 0.002 0.000 0.218 401 A C 2.220 179.817 177.584 0.021 0.000 1.181 401 A CA 1.918 53.966 52.037 0.018 0.000 0.627 401 A CB -1.006 17.968 19.000 -0.045 0.000 0.818 401 A HN 0.390 nan 8.150 nan 0.000 0.445 402 V N 0.349 120.281 119.914 0.030 0.000 2.295 402 V HA -0.224 3.897 4.120 0.002 0.000 0.246 402 V C 2.539 178.664 176.094 0.053 0.000 1.049 402 V CA 2.171 64.494 62.300 0.038 0.000 1.024 402 V CB -0.737 31.115 31.823 0.049 0.000 0.648 402 V HN 0.524 nan 8.190 nan 0.000 0.447 403 E N -0.202 120.055 120.200 0.095 0.000 2.153 403 E HA -0.125 4.225 4.350 0.002 0.000 0.194 403 E C 2.086 178.722 176.600 0.060 0.000 0.988 403 E CA 1.135 57.614 56.400 0.131 0.000 0.811 403 E CB -0.258 29.534 29.700 0.153 0.000 0.746 403 E HN 0.595 nan 8.360 nan 0.000 0.466 404 I N 1.106 121.734 120.570 0.097 0.000 2.286 404 I HA -0.244 3.927 4.170 0.002 0.000 0.245 404 I C 1.708 177.810 176.117 -0.026 0.000 1.104 404 I CA 0.844 62.207 61.300 0.105 0.000 1.397 404 I CB -0.183 37.946 38.000 0.215 0.000 1.072 404 I HN 0.031 nan 8.210 nan 0.000 0.417 405 N N 0.611 119.289 118.700 -0.038 0.000 2.142 405 N HA -0.184 4.557 4.740 0.002 0.000 0.186 405 N C 1.702 177.165 175.510 -0.079 0.000 1.023 405 N CA 0.940 53.947 53.050 -0.073 0.000 0.852 405 N CB -0.234 38.217 38.487 -0.060 0.000 0.998 405 N HN 0.127 nan 8.380 nan 0.000 0.424 406 L N 0.787 121.961 121.223 -0.082 0.000 2.042 406 L HA -0.074 4.267 4.340 0.002 0.000 0.210 406 L C 1.983 178.715 176.870 -0.230 0.000 1.076 406 L CA 1.509 56.263 54.840 -0.143 0.000 0.749 406 L CB -0.810 41.138 42.059 -0.184 0.000 0.893 406 L HN 0.182 nan 8.230 nan 0.000 0.432 407 A N -1.495 121.134 122.820 -0.319 0.000 1.933 407 A HA -0.133 4.188 4.320 0.002 0.000 0.218 407 A C 2.265 179.770 177.584 -0.132 0.000 1.175 407 A CA 1.820 53.616 52.037 -0.402 0.000 0.628 407 A CB -0.973 17.485 19.000 -0.903 0.000 0.814 407 A HN 0.300 nan 8.150 nan 0.000 0.444 408 V N -0.126 119.738 119.914 -0.085 0.000 2.307 408 V HA -0.243 3.878 4.120 0.002 0.000 0.245 408 V C 2.560 178.678 176.094 0.039 0.000 1.045 408 V CA 1.927 64.223 62.300 -0.006 0.000 1.024 408 V CB -0.709 31.024 31.823 -0.149 0.000 0.651 408 V HN 0.570 nan 8.190 nan 0.000 0.449 409 L N -0.554 120.653 121.223 -0.027 0.000 1.994 409 L HA -0.239 4.102 4.340 0.002 0.000 0.208 409 L C 2.635 179.540 176.870 0.058 0.000 1.071 409 L CA 2.268 57.110 54.840 0.003 0.000 0.745 409 L CB -0.790 41.261 42.059 -0.013 0.000 0.892 409 L HN 0.475 nan 8.230 nan 0.000 0.431 410 H N -0.485 118.543 119.070 -0.068 0.000 2.353 410 H HA -0.165 4.392 4.556 0.002 0.000 0.298 410 H C 2.281 177.595 175.328 -0.023 0.000 1.103 410 H CA 2.089 58.088 56.048 -0.082 0.000 1.293 410 H CB 0.031 29.680 29.762 -0.189 0.000 1.372 410 H HN 0.204 nan 8.280 nan 0.000 0.501 411 S N -0.473 115.199 115.700 -0.047 0.000 2.371 411 S HA -0.071 4.400 4.470 0.002 0.000 0.224 411 S C 1.905 176.474 174.600 -0.051 0.000 1.029 411 S CA 0.956 59.107 58.200 -0.081 0.000 0.978 411 S CB -0.432 62.803 63.200 0.057 0.000 0.833 411 S HN 0.311 nan 8.310 nan 0.000 0.466 412 F N 2.147 122.041 119.950 -0.093 0.000 2.126 412 F HA -0.149 4.379 4.527 0.002 0.000 0.299 412 F C 2.673 178.419 175.800 -0.090 0.000 1.096 412 F CA 1.225 59.190 58.000 -0.058 0.000 1.255 412 F CB -0.695 38.295 39.000 -0.018 0.000 0.997 412 F HN 0.201 nan 8.300 nan 0.000 0.479 413 Q N -0.586 119.241 119.800 0.045 0.000 2.050 413 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 413 Q C 2.228 178.158 176.000 -0.118 0.000 0.980 413 Q CA 1.437 57.214 55.803 -0.042 0.000 0.840 413 Q CB -0.475 28.232 28.738 -0.052 0.000 0.898 413 Q HN 0.318 nan 8.270 nan 0.000 0.424 414 L N -0.073 121.016 121.223 -0.223 0.000 2.083 414 L HA -0.097 4.244 4.340 0.002 0.000 0.209 414 L C 1.824 178.602 176.870 -0.153 0.000 1.083 414 L CA 1.777 56.479 54.840 -0.230 0.000 0.752 414 L CB -0.375 41.468 42.059 -0.360 0.000 0.899 414 L HN 0.146 nan 8.230 nan 0.000 0.433 415 A N -1.847 120.878 122.820 -0.157 0.000 2.251 415 A HA 0.071 4.392 4.320 0.002 0.000 0.209 415 A C 0.641 178.155 177.584 -0.117 0.000 1.187 415 A CA -0.043 51.905 52.037 -0.148 0.000 0.823 415 A CB -0.176 18.698 19.000 -0.211 0.000 0.846 415 A HN 0.315 nan 8.150 nan 0.000 0.486 416 K N -0.966 119.379 120.400 -0.092 0.000 3.162 416 K HA -0.119 4.202 4.320 0.002 0.000 0.268 416 K C -0.631 175.938 176.600 -0.052 0.000 1.062 416 K CA 0.756 57.004 56.287 -0.064 0.000 0.769 416 K CB -2.769 29.694 32.500 -0.061 0.000 1.274 416 K HN 0.305 nan 8.250 nan 0.000 0.478 417 V N 0.906 120.801 119.914 -0.033 0.000 2.495 417 V HA 0.246 4.367 4.120 0.002 0.000 0.298 417 V C 0.767 176.955 176.094 0.157 0.000 1.031 417 V CA -0.771 61.545 62.300 0.027 0.000 0.871 417 V CB 2.128 33.898 31.823 -0.090 0.000 0.988 417 V HN 0.300 nan 8.190 nan 0.000 0.432 418 T N 5.967 120.575 114.554 0.090 0.000 2.902 418 T HA 0.434 4.785 4.350 0.002 0.000 0.301 418 T C -0.286 174.493 174.700 0.132 0.000 1.012 418 T CA 0.758 62.832 62.100 -0.042 0.000 1.151 418 T CB 0.187 68.879 68.868 -0.294 0.000 0.946 418 T HN 0.524 nan 8.240 nan 0.000 0.542 419 I N 2.661 123.245 120.570 0.024 0.000 3.004 419 I HA 0.681 4.852 4.170 0.002 0.000 0.305 419 I C -1.581 174.571 176.117 0.057 0.000 1.312 419 I CA -0.872 60.471 61.300 0.071 0.000 0.992 419 I CB 2.164 40.124 38.000 -0.065 0.000 1.282 419 I HN 0.441 nan 8.210 nan 0.000 0.449 420 V N 4.940 124.946 119.914 0.153 0.000 2.638 420 V HA 0.542 4.663 4.120 0.002 0.000 0.306 420 V C -1.273 174.876 176.094 0.091 0.000 1.052 420 V CA -0.316 62.071 62.300 0.145 0.000 0.885 420 V CB 2.035 34.033 31.823 0.292 0.000 0.999 420 V HN 0.916 nan 8.190 nan 0.000 0.424 421 D N 4.128 124.560 120.400 0.053 0.000 2.377 421 D HA 0.171 4.812 4.640 0.002 0.000 0.245 421 D C 1.216 177.516 176.300 0.000 0.000 1.196 421 D CA 0.286 54.304 54.000 0.030 0.000 0.962 421 D CB 0.455 41.250 40.800 -0.010 0.000 1.127 421 D HN 0.725 nan 8.370 nan 0.000 0.471 422 H N -0.502 118.488 119.070 -0.134 0.000 2.495 422 H HA -0.081 4.476 4.556 0.002 0.000 0.287 422 H C 1.031 176.239 175.328 -0.199 0.000 1.033 422 H CA 1.102 57.037 56.048 -0.188 0.000 1.307 422 H CB -0.549 29.052 29.762 -0.270 0.000 1.401 422 H HN 0.508 nan 8.280 nan 0.000 0.555 423 H N 1.381 120.235 119.070 -0.361 0.000 2.299 423 H HA 0.111 4.668 4.556 0.002 0.000 0.302 423 H C 2.518 177.819 175.328 -0.045 0.000 1.078 423 H CA 1.352 57.294 56.048 -0.177 0.000 1.323 423 H CB -0.384 29.249 29.762 -0.215 0.000 1.381 423 H HN 0.489 nan 8.280 nan 0.000 0.498 424 A N 1.552 124.420 122.820 0.079 0.000 1.908 424 A HA -0.112 4.209 4.320 0.002 0.000 0.218 424 A C 2.715 180.369 177.584 0.116 0.000 1.181 424 A CA 1.916 54.007 52.037 0.091 0.000 0.627 424 A CB -0.875 18.172 19.000 0.079 0.000 0.818 424 A HN 0.446 nan 8.150 nan 0.000 0.445 425 A N -0.320 122.567 122.820 0.112 0.000 1.902 425 A HA -0.107 4.214 4.320 0.002 0.000 0.217 425 A C 2.452 180.135 177.584 0.164 0.000 1.181 425 A CA 2.590 54.713 52.037 0.143 0.000 0.623 425 A CB -1.381 17.693 19.000 0.123 0.000 0.818 425 A HN 0.783 nan 8.150 nan 0.000 0.443 426 T N -2.956 111.680 114.554 0.137 0.000 2.904 426 T HA -0.045 4.306 4.350 0.002 0.000 0.267 426 T C 1.679 176.512 174.700 0.222 0.000 1.059 426 T CA 1.278 63.488 62.100 0.183 0.000 1.137 426 T CB -0.609 68.334 68.868 0.124 0.000 0.879 426 T HN 0.041 nan 8.240 nan 0.000 0.467 427 V N 2.720 122.736 119.914 0.170 0.000 2.343 427 V HA -0.159 3.962 4.120 0.002 0.000 0.247 427 V C 3.215 179.400 176.094 0.151 0.000 1.051 427 V CA 2.102 64.490 62.300 0.147 0.000 1.036 427 V CB -0.865 31.026 31.823 0.113 0.000 0.654 427 V HN 0.793 nan 8.190 nan 0.000 0.451 428 S N -0.363 115.438 115.700 0.168 0.000 2.402 428 S HA -0.202 4.269 4.470 0.002 0.000 0.229 428 S C 1.983 176.711 174.600 0.214 0.000 1.021 428 S CA 1.359 59.660 58.200 0.168 0.000 0.974 428 S CB -0.667 62.634 63.200 0.169 0.000 0.800 428 S HN 0.495 nan 8.310 nan 0.000 0.484 429 F N 2.392 122.407 119.950 0.110 0.000 2.134 429 F HA 0.040 4.568 4.527 0.002 0.000 0.299 429 F C 2.270 178.162 175.800 0.153 0.000 1.097 429 F CA 1.370 59.449 58.000 0.131 0.000 1.264 429 F CB -0.376 38.683 39.000 0.098 0.000 1.001 429 F HN 0.126 nan 8.300 nan 0.000 0.479 430 M N 0.059 119.715 119.600 0.093 0.000 2.108 430 M HA -0.202 4.279 4.480 0.002 0.000 0.261 430 M C 2.202 178.469 176.300 -0.055 0.000 1.066 430 M CA 1.557 56.855 55.300 -0.003 0.000 1.107 430 M CB -1.275 31.377 32.600 0.087 0.000 1.356 430 M HN 0.073 nan 8.290 nan 0.000 0.406 431 K N -0.151 120.253 120.400 0.007 0.000 2.057 431 K HA -0.207 4.114 4.320 0.002 0.000 0.207 431 K C 1.961 178.549 176.600 -0.021 0.000 1.049 431 K CA 1.859 58.151 56.287 0.007 0.000 0.931 431 K CB -0.735 31.795 32.500 0.050 0.000 0.714 431 K HN 0.411 nan 8.250 nan 0.000 0.440 432 H N 0.082 119.074 119.070 -0.130 0.000 2.352 432 H HA -0.032 4.525 4.556 0.002 0.000 0.299 432 H C 1.765 176.946 175.328 -0.245 0.000 1.097 432 H CA 2.272 58.224 56.048 -0.160 0.000 1.311 432 H CB -0.245 29.423 29.762 -0.158 0.000 1.377 432 H HN 0.171 nan 8.280 nan 0.000 0.504 433 L N -0.209 120.728 121.223 -0.478 0.000 2.043 433 L HA -0.231 4.110 4.340 0.002 0.000 0.212 433 L C 2.329 179.043 176.870 -0.260 0.000 1.075 433 L CA 2.001 56.593 54.840 -0.414 0.000 0.752 433 L CB -0.506 41.355 42.059 -0.330 0.000 0.891 433 L HN 0.425 nan 8.230 nan 0.000 0.432 434 D N -0.389 119.903 120.400 -0.181 0.000 2.097 434 D HA -0.170 4.471 4.640 0.002 0.000 0.197 434 D C 1.946 178.178 176.300 -0.114 0.000 0.984 434 D CA 1.059 54.992 54.000 -0.113 0.000 0.826 434 D CB 0.097 40.857 40.800 -0.066 0.000 0.973 434 D HN 0.165 nan 8.370 nan 0.000 0.460 435 N N 0.631 119.257 118.700 -0.123 0.000 2.094 435 N HA -0.151 4.590 4.740 0.002 0.000 0.191 435 N C 1.590 177.025 175.510 -0.125 0.000 1.023 435 N CA 0.898 53.894 53.050 -0.090 0.000 0.857 435 N CB -0.282 38.181 38.487 -0.039 0.000 1.013 435 N HN 0.350 nan 8.380 nan 0.000 0.426 436 E N 0.635 120.682 120.200 -0.256 0.000 2.152 436 E HA -0.139 4.212 4.350 0.002 0.000 0.192 436 E C 1.912 178.426 176.600 -0.143 0.000 0.983 436 E CA 0.477 56.729 56.400 -0.247 0.000 0.818 436 E CB -0.115 29.328 29.700 -0.428 0.000 0.758 436 E HN 0.342 nan 8.360 nan 0.000 0.467 437 Q N 1.638 121.360 119.800 -0.131 0.000 2.030 437 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 437 Q C 1.806 177.770 176.000 -0.059 0.000 0.986 437 Q CA 1.961 57.717 55.803 -0.079 0.000 0.843 437 Q CB -0.005 28.690 28.738 -0.072 0.000 0.904 437 Q HN 0.134 nan 8.270 nan 0.000 0.420 438 K N -0.587 119.780 120.400 -0.056 0.000 2.057 438 K HA 0.014 4.335 4.320 0.002 0.000 0.206 438 K C 2.068 178.650 176.600 -0.031 0.000 1.050 438 K CA 1.085 57.349 56.287 -0.038 0.000 0.935 438 K CB -0.257 32.224 32.500 -0.031 0.000 0.715 438 K HN 0.248 nan 8.250 nan 0.000 0.439 439 A N 1.248 124.049 122.820 -0.031 0.000 1.898 439 A HA -0.072 4.249 4.320 0.002 0.000 0.216 439 A C 1.854 179.428 177.584 -0.018 0.000 1.181 439 A CA 1.294 53.325 52.037 -0.009 0.000 0.620 439 A CB -0.024 18.987 19.000 0.018 0.000 0.819 439 A HN 0.169 nan 8.150 nan 0.000 0.442 440 R N -3.237 117.242 120.500 -0.036 0.000 2.539 440 R HA 0.232 4.573 4.340 0.002 0.000 0.342 440 R C 0.832 177.114 176.300 -0.029 0.000 0.941 440 R CA 0.575 56.657 56.100 -0.031 0.000 1.146 440 R CB 0.779 31.054 30.300 -0.043 0.000 1.541 440 R HN 0.739 nan 8.270 nan 0.000 0.525 441 G N 0.894 109.671 108.800 -0.038 0.000 2.136 441 G HA2 -0.194 3.767 3.960 0.002 0.000 0.242 441 G HA3 -0.194 3.767 3.960 0.002 0.000 0.242 441 G C 0.198 175.093 174.900 -0.010 0.000 0.989 441 G CA 0.155 45.232 45.100 -0.039 0.000 0.682 441 G HN 0.720 nan 8.290 nan 0.000 0.522 442 G N -2.412 106.389 108.800 0.001 0.000 2.337 442 G HA2 0.561 4.522 3.960 0.002 0.000 0.298 442 G HA3 0.561 4.522 3.960 0.002 0.000 0.298 442 G C -0.845 174.081 174.900 0.042 0.000 1.335 442 G CA 0.483 45.616 45.100 0.055 0.000 0.875 442 G HN 2.009 nan 8.290 nan 0.000 0.579 443 C N 1.742 121.098 119.300 0.094 0.000 2.924 443 C HA 0.708 5.169 4.460 0.002 0.000 0.400 443 C C -2.672 172.312 174.990 -0.009 0.000 1.032 443 C CA -1.009 58.016 59.018 0.011 0.000 1.236 443 C CB 1.287 28.972 27.740 -0.091 0.000 1.660 443 C HN 0.731 nan 8.230 nan 0.000 0.510 444 P HA 0.482 nan 4.420 nan 0.000 0.276 444 P C -0.720 176.496 177.300 -0.140 0.000 1.235 444 P CA 0.407 63.182 63.100 -0.542 0.000 0.772 444 P CB 1.353 32.489 31.700 -0.940 0.000 0.871 445 A N 2.311 125.107 122.820 -0.041 0.000 2.517 445 A HA 0.413 4.734 4.320 0.002 0.000 0.297 445 A C -1.228 176.416 177.584 0.100 0.000 1.050 445 A CA -0.550 51.552 52.037 0.109 0.000 0.694 445 A CB 1.307 20.491 19.000 0.307 0.000 1.277 445 A HN 0.454 nan 8.150 nan 0.000 0.400 446 D N 1.912 122.363 120.400 0.084 0.000 2.443 446 D HA 0.140 4.781 4.640 0.002 0.000 0.221 446 D C 0.781 177.220 176.300 0.233 0.000 1.097 446 D CA -0.454 53.622 54.000 0.127 0.000 0.865 446 D CB 0.446 41.258 40.800 0.020 0.000 1.034 446 D HN 0.612 nan 8.370 nan 0.000 0.511 447 W N 4.292 125.638 121.300 0.077 0.000 2.321 447 W HA -0.276 4.385 4.660 0.002 0.000 0.306 447 W C 1.835 178.399 176.519 0.074 0.000 1.217 447 W CA 2.137 59.520 57.345 0.062 0.000 1.257 447 W CB 0.128 29.601 29.460 0.021 0.000 1.145 447 W HN 0.555 nan 8.180 nan 0.000 0.509 448 A N -1.395 121.691 122.820 0.443 0.000 2.015 448 A HA -0.153 4.168 4.320 0.002 0.000 0.219 448 A C 1.482 179.137 177.584 0.119 0.000 1.163 448 A CA 1.438 53.667 52.037 0.320 0.000 0.646 448 A CB -1.220 17.999 19.000 0.365 0.000 0.806 448 A HN 0.510 nan 8.150 nan 0.000 0.448 449 W N -0.596 120.673 121.300 -0.050 0.000 2.576 449 W HA 0.152 4.813 4.660 0.002 0.000 0.275 449 W C 1.858 178.269 176.519 -0.180 0.000 1.241 449 W CA 0.065 57.355 57.345 -0.092 0.000 1.328 449 W CB -0.050 29.377 29.460 -0.055 0.000 1.092 449 W HN 0.144 nan 8.180 nan 0.000 0.586 450 I N -0.219 120.329 120.570 -0.037 0.000 2.353 450 I HA -0.077 4.094 4.170 0.002 0.000 0.248 450 I C 0.646 176.581 176.117 -0.304 0.000 1.119 450 I CA 0.807 61.959 61.300 -0.247 0.000 1.417 450 I CB -1.511 36.288 38.000 -0.335 0.000 1.078 450 I HN -0.407 nan 8.210 nan 0.000 0.421 451 V N 3.995 123.648 119.914 -0.436 0.000 2.508 451 V HA 0.104 4.225 4.120 0.002 0.000 0.281 451 V C -1.874 174.053 176.094 -0.278 0.000 1.041 451 V CA -1.097 60.937 62.300 -0.445 0.000 1.016 451 V CB 0.290 31.617 31.823 -0.828 0.000 0.984 451 V HN 0.113 nan 8.190 nan 0.000 0.478 452 P HA 0.146 nan 4.420 nan 0.000 0.270 452 P C -1.955 175.216 177.300 -0.214 0.000 1.223 452 P CA -1.141 61.838 63.100 -0.201 0.000 0.785 452 P CB 0.057 31.649 31.700 -0.180 0.000 0.923 453 P HA 0.089 nan 4.420 nan 0.000 0.245 453 P C 0.083 177.269 177.300 -0.189 0.000 1.206 453 P CA 0.763 63.742 63.100 -0.201 0.000 0.781 453 P CB 0.144 31.718 31.700 -0.209 0.000 0.994 454 I N -5.761 114.660 120.570 -0.248 0.000 2.785 454 I HA 0.490 4.661 4.170 0.002 0.000 0.302 454 I C 0.049 176.057 176.117 -0.182 0.000 1.069 454 I CA -1.212 59.963 61.300 -0.209 0.000 1.045 454 I CB 1.903 39.757 38.000 -0.243 0.000 1.236 454 I HN -0.390 nan 8.210 nan 0.000 0.429 455 S N 2.101 117.746 115.700 -0.092 0.000 3.587 455 S HA -0.191 4.280 4.470 0.002 0.000 0.337 455 S C 1.390 175.965 174.600 -0.042 0.000 1.119 455 S CA 0.763 58.949 58.200 -0.023 0.000 0.976 455 S CB -1.757 61.508 63.200 0.109 0.000 0.922 455 S HN 1.277 nan 8.310 nan 0.000 0.503 456 G N 2.324 111.068 108.800 -0.093 0.000 2.631 456 G HA2 -0.351 3.610 3.960 0.002 0.000 0.219 456 G HA3 -0.351 3.610 3.960 0.002 0.000 0.219 456 G C 1.475 176.249 174.900 -0.211 0.000 1.214 456 G CA 1.729 46.786 45.100 -0.071 0.000 0.785 456 G HN 1.338 nan 8.290 nan 0.000 0.596 457 S N -0.190 115.113 115.700 -0.662 0.000 2.522 457 S HA 0.137 4.608 4.470 0.002 0.000 0.227 457 S C 2.018 176.546 174.600 -0.121 0.000 0.986 457 S CA 0.629 58.265 58.200 -0.940 0.000 0.929 457 S CB -0.026 62.422 63.200 -1.253 0.000 0.769 457 S HN 0.058 nan 8.310 nan 0.000 0.529 458 L N 2.616 123.819 121.223 -0.034 0.000 2.465 458 L HA 0.209 4.550 4.340 0.002 0.000 0.224 458 L C 1.410 178.403 176.870 0.204 0.000 1.145 458 L CA 0.815 55.722 54.840 0.113 0.000 0.834 458 L CB -1.232 40.922 42.059 0.158 0.000 0.944 458 L HN 0.624 nan 8.230 nan 0.000 0.451 459 T N -4.437 110.230 114.554 0.189 0.000 2.925 459 T HA 0.382 4.733 4.350 0.002 0.000 0.285 459 T C -1.799 173.069 174.700 0.279 0.000 1.021 459 T CA -1.866 60.364 62.100 0.217 0.000 1.042 459 T CB 1.942 70.891 68.868 0.135 0.000 1.037 459 T HN -0.149 nan 8.240 nan 0.000 0.481 460 P HA -0.002 nan 4.420 nan 0.000 0.225 460 P C 1.760 179.264 177.300 0.340 0.000 1.156 460 P CA 0.574 63.868 63.100 0.324 0.000 0.787 460 P CB -0.324 31.510 31.700 0.223 0.000 0.802 461 V N -4.031 116.034 119.914 0.251 0.000 2.626 461 V HA -0.164 3.957 4.120 0.002 0.000 0.252 461 V C 2.313 178.504 176.094 0.161 0.000 1.067 461 V CA 0.926 63.348 62.300 0.203 0.000 1.081 461 V CB -2.181 29.713 31.823 0.119 0.000 0.686 461 V HN -0.127 nan 8.190 nan 0.000 0.468 462 F N 1.867 121.798 119.950 -0.033 0.000 2.120 462 F HA -0.221 4.306 4.527 0.001 0.000 0.300 462 F C 2.514 178.431 175.800 0.195 0.000 1.095 462 F CA 2.431 60.410 58.000 -0.036 0.000 1.249 462 F CB -0.226 38.608 39.000 -0.277 0.000 0.995 462 F HN 0.279 nan 8.300 nan 0.000 0.480 463 H N -1.142 118.255 119.070 0.545 0.000 2.533 463 H HA 0.099 4.656 4.556 0.001 0.000 0.271 463 H C 0.225 175.800 175.328 0.413 0.000 1.000 463 H CA 0.217 56.540 56.048 0.458 0.000 1.149 463 H CB -0.179 29.833 29.762 0.416 0.000 1.375 463 H HN 0.254 nan 8.280 nan 0.000 0.582 464 Q N 1.947 122.027 119.800 0.467 0.000 2.340 464 Q HA 0.162 4.503 4.340 0.002 0.000 0.259 464 Q C -0.592 175.649 176.000 0.401 0.000 0.964 464 Q CA -0.429 55.602 55.803 0.380 0.000 0.900 464 Q CB 0.792 29.719 28.738 0.314 0.000 1.228 464 Q HN 0.224 nan 8.270 nan 0.000 0.449 465 E N 3.314 123.697 120.200 0.304 0.000 2.398 465 E HA 0.235 4.586 4.350 0.002 0.000 0.263 465 E C -0.486 176.252 176.600 0.230 0.000 1.046 465 E CA 0.401 56.933 56.400 0.220 0.000 0.908 465 E CB 0.751 30.558 29.700 0.180 0.000 0.963 465 E HN 0.601 nan 8.360 nan 0.000 0.431 466 M N 1.240 120.973 119.600 0.222 0.000 2.550 466 M HA 0.400 4.881 4.480 0.002 0.000 0.292 466 M C -1.237 175.174 176.300 0.184 0.000 1.221 466 M CA -1.017 54.422 55.300 0.232 0.000 0.873 466 M CB 2.352 35.146 32.600 0.323 0.000 1.727 466 M HN 0.141 nan 8.290 nan 0.000 0.459 467 V N 1.701 121.734 119.914 0.198 0.000 2.459 467 V HA 0.494 4.615 4.120 0.002 0.000 0.295 467 V C -0.748 175.466 176.094 0.200 0.000 1.029 467 V CA -0.718 61.727 62.300 0.242 0.000 0.874 467 V CB 1.710 33.738 31.823 0.342 0.000 0.985 467 V HN 0.808 nan 8.190 nan 0.000 0.438 468 N N 3.803 122.612 118.700 0.181 0.000 2.372 468 N HA 0.688 5.429 4.740 0.002 0.000 0.291 468 N C -1.233 174.352 175.510 0.124 0.000 1.024 468 N CA -0.390 52.676 53.050 0.026 0.000 0.873 468 N CB 1.461 39.973 38.487 0.042 0.000 1.206 468 N HN 0.666 nan 8.380 nan 0.000 0.486 469 Y N 0.137 120.461 120.300 0.039 0.000 2.741 469 Y HA 0.531 5.082 4.550 0.002 0.000 0.339 469 Y C -1.272 174.640 175.900 0.020 0.000 1.226 469 Y CA -1.221 56.896 58.100 0.028 0.000 1.072 469 Y CB 0.727 39.207 38.460 0.034 0.000 1.331 469 Y HN 0.209 nan 8.280 nan 0.000 0.453 470 I N 3.292 123.973 120.570 0.185 0.000 2.330 470 I HA 0.419 4.590 4.170 0.002 0.000 0.289 470 I C -0.708 175.491 176.117 0.136 0.000 1.001 470 I CA -0.446 60.906 61.300 0.086 0.000 1.193 470 I CB 1.021 39.058 38.000 0.061 0.000 1.345 470 I HN 0.414 nan 8.210 nan 0.000 0.461 471 L N 4.646 125.922 121.223 0.088 0.000 2.334 471 L HA 0.553 4.894 4.340 0.002 0.000 0.270 471 L C 0.168 177.058 176.870 0.033 0.000 1.018 471 L CA -0.536 54.358 54.840 0.090 0.000 0.811 471 L CB 1.916 44.025 42.059 0.084 0.000 1.271 471 L HN 0.496 nan 8.230 nan 0.000 0.443 472 S N 0.869 116.595 115.700 0.044 0.000 2.503 472 S HA 0.605 5.076 4.470 0.002 0.000 0.301 472 S C -2.513 172.117 174.600 0.050 0.000 1.087 472 S CA -1.451 56.763 58.200 0.024 0.000 1.042 472 S CB 1.689 64.916 63.200 0.044 0.000 1.043 472 S HN 0.232 nan 8.310 nan 0.000 0.489 473 P HA 0.395 nan 4.420 nan 0.000 0.269 473 P C -1.483 175.712 177.300 -0.175 0.000 1.215 473 P CA -0.147 62.887 63.100 -0.111 0.000 0.780 473 P CB 0.550 32.148 31.700 -0.169 0.000 0.898 474 A N 1.649 124.328 122.820 -0.235 0.000 2.549 474 A HA 0.667 4.987 4.320 0.002 0.000 0.297 474 A C -1.395 175.994 177.584 -0.324 0.000 1.061 474 A CA -0.488 51.422 52.037 -0.211 0.000 0.690 474 A CB 0.727 19.684 19.000 -0.073 0.000 1.287 474 A HN 0.291 nan 8.150 nan 0.000 0.402 475 F N 1.078 120.993 119.950 -0.058 0.000 2.410 475 F HA 0.645 5.173 4.527 0.002 0.000 0.348 475 F C 1.040 176.842 175.800 0.004 0.000 1.106 475 F CA 0.370 58.348 58.000 -0.037 0.000 1.163 475 F CB 1.375 40.319 39.000 -0.093 0.000 1.129 475 F HN 0.541 nan 8.300 nan 0.000 0.516 476 R N 1.481 122.104 120.500 0.205 0.000 2.807 476 R HA 0.372 4.713 4.340 0.002 0.000 0.276 476 R C -1.354 175.038 176.300 0.153 0.000 0.979 476 R CA -1.143 55.047 56.100 0.150 0.000 0.928 476 R CB 1.829 32.182 30.300 0.089 0.000 1.191 476 R HN 0.530 nan 8.270 nan 0.000 0.471 477 Y N 1.935 122.262 120.300 0.045 0.000 2.379 477 Y HA 0.034 4.586 4.550 0.002 0.000 0.337 477 Y C 0.233 176.140 175.900 0.010 0.000 1.238 477 Y CA 0.917 59.033 58.100 0.028 0.000 1.405 477 Y CB 0.851 39.313 38.460 0.004 0.000 1.310 477 Y HN 0.467 nan 8.280 nan 0.000 0.569 478 Q N 4.128 123.870 119.800 -0.096 0.000 2.501 478 Q HA 0.552 4.893 4.340 0.002 0.000 0.288 478 Q C -2.993 172.965 176.000 -0.070 0.000 1.051 478 Q CA -2.427 53.348 55.803 -0.047 0.000 0.788 478 Q CB 1.954 30.646 28.738 -0.078 0.000 1.469 478 Q HN 0.331 nan 8.270 nan 0.000 0.416 479 P HA 0.054 nan 4.420 nan 0.000 0.267 479 P C -0.794 176.313 177.300 -0.320 0.000 1.205 479 P CA 0.031 63.029 63.100 -0.169 0.000 0.765 479 P CB 0.363 31.967 31.700 -0.159 0.000 0.828 480 D N 4.758 124.864 120.400 -0.491 0.000 2.571 480 D HA -0.032 4.609 4.640 0.002 0.000 0.231 480 D C -1.209 174.500 176.300 -0.985 0.000 1.133 480 D CA -0.715 52.725 54.000 -0.933 0.000 0.862 480 D CB -0.050 39.792 40.800 -1.597 0.000 1.179 480 D HN 0.274 nan 8.370 nan 0.000 0.474 481 P HA -0.018 nan 4.420 nan 0.000 0.225 481 P C -0.042 176.888 177.300 -0.617 0.000 1.148 481 P CA 0.653 63.337 63.100 -0.694 0.000 0.779 481 P CB 0.100 31.283 31.700 -0.861 0.000 0.780 482 W N 0.000 120.871 121.300 -0.715 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.078 57.345 -0.445 0.000 1.226 482 W CB 0.000 29.186 29.460 -0.456 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535