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 3aln_1_A DATA FIRST_RESID 83 DATA SEQUENCE SSGKLKISPE QHWDFTAEDL KDLGEIGRGA YGSVNKMVHK PSGQIMAVKR DATA SEQUENCE IRSTVDEKEQ KQLLMDLDVV MRSSDCPYIV QFYGALFREG DCWICMELMS DATA SEQUENCE TSFDKFYKYV YSVLDDVIPE EILGKITLAT VKALNHLKEN LKIIHRDIKP DATA SEQUENCE SNILLDRSGN IKLCDFGISG QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XYDVRSDVWS LGITLYELAT GRFPYPKWXX XXXXXTQVVK GDPPQLSNSE DATA SEQUENCE EREFSPSFIN FVNLCLTKDE SKRPKYKELL KHPFILMYEE RAVEVACYVC DATA SEQUENCE KILDQMP 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.601 174.600 0.001 0.000 1.055 83 S CA 0.000 58.200 58.200 0.001 0.000 1.107 83 S CB 0.000 63.200 63.200 0.001 0.000 0.593 84 S N 1.062 116.762 115.700 0.001 0.000 2.558 84 S HA 0.521 5.001 4.470 0.018 0.000 0.293 84 S C 0.823 175.424 174.600 0.001 0.000 1.292 84 S CA 0.497 58.698 58.200 0.002 0.000 1.063 84 S CB 0.595 63.796 63.200 0.002 0.000 0.831 84 S HN 1.376 nan 8.310 nan 0.000 0.499 85 G N 1.554 110.355 108.800 0.002 0.000 2.531 85 G HA2 0.697 4.668 3.960 0.018 0.000 0.313 85 G HA3 0.697 4.668 3.960 0.018 0.000 0.313 85 G C -0.544 174.357 174.900 0.002 0.000 1.238 85 G CA -0.542 44.559 45.100 0.002 0.000 0.994 85 G HN 1.169 nan 8.290 nan 0.000 0.493 86 K N -0.787 119.614 120.400 0.002 0.000 2.378 86 K HA 0.756 5.087 4.320 0.018 0.000 0.252 86 K C -1.427 175.174 176.600 0.002 0.000 0.931 86 K CA -0.740 55.548 56.287 0.001 0.000 0.794 86 K CB 1.856 34.356 32.500 0.000 0.000 1.181 86 K HN 0.649 nan 8.250 nan 0.000 0.425 87 L N 0.916 122.140 121.223 0.003 0.000 2.386 87 L HA 0.842 5.193 4.340 0.018 0.000 0.271 87 L C -0.012 176.860 176.870 0.003 0.000 0.993 87 L CA -0.293 54.549 54.840 0.004 0.000 0.819 87 L CB 2.082 44.144 42.059 0.005 0.000 1.294 87 L HN 0.927 nan 8.230 nan 0.000 0.414 88 K N 5.802 126.203 120.400 0.003 0.000 2.270 88 K HA 0.908 5.239 4.320 0.018 0.000 0.255 88 K C -1.103 175.499 176.600 0.004 0.000 0.936 88 K CA -0.438 55.850 56.287 0.002 0.000 0.809 88 K CB 1.680 34.180 32.500 -0.000 0.000 1.131 88 K HN 0.704 nan 8.250 nan 0.000 0.427 89 I N -1.893 118.680 120.570 0.005 0.000 2.913 89 I HA 0.634 4.814 4.170 0.018 0.000 0.302 89 I C -0.312 175.809 176.117 0.007 0.000 1.246 89 I CA -0.734 60.570 61.300 0.008 0.000 1.010 89 I CB 1.869 39.876 38.000 0.012 0.000 1.259 89 I HN 0.560 nan 8.210 nan 0.000 0.434 90 S N 1.917 117.621 115.700 0.007 0.000 2.835 90 S HA 0.405 4.886 4.470 0.018 0.000 0.248 90 S C -1.969 172.634 174.600 0.005 0.000 1.070 90 S CA -0.666 57.535 58.200 0.002 0.000 1.090 90 S CB -0.927 62.272 63.200 -0.003 0.000 0.978 90 S HN 0.779 nan 8.310 nan 0.000 0.510 91 P HA 0.154 nan 4.420 nan 0.000 0.267 91 P C -0.279 177.031 177.300 0.016 0.000 1.200 91 P CA 0.083 63.196 63.100 0.022 0.000 0.772 91 P CB 0.664 32.384 31.700 0.033 0.000 0.855 92 E N 1.164 121.370 120.200 0.010 0.000 2.343 92 E HA 0.153 4.514 4.350 0.018 0.000 0.269 92 E C -0.302 176.279 176.600 -0.032 0.000 1.047 92 E CA -0.371 56.006 56.400 -0.039 0.000 0.874 92 E CB 0.603 30.270 29.700 -0.056 0.000 1.033 92 E HN 0.528 nan 8.360 nan 0.000 0.409 93 Q N 2.222 121.953 119.800 -0.114 0.000 2.438 93 Q HA 0.307 4.658 4.340 0.018 0.000 0.272 93 Q C -1.731 174.247 176.000 -0.036 0.000 0.994 93 Q CA -0.916 54.893 55.803 0.011 0.000 0.887 93 Q CB 1.060 29.897 28.738 0.165 0.000 1.432 93 Q HN 0.482 nan 8.270 nan 0.000 0.392 94 H N 0.837 119.949 119.070 0.070 0.000 2.469 94 H HA 0.680 5.247 4.556 0.018 0.000 0.342 94 H C -1.369 173.986 175.328 0.045 0.000 1.115 94 H CA -0.210 55.906 56.048 0.113 0.000 1.204 94 H CB 0.982 30.776 29.762 0.054 0.000 1.492 94 H HN 0.564 nan 8.280 nan 0.000 0.499 95 W N 0.624 121.990 121.300 0.110 0.000 2.929 95 W HA 0.347 5.018 4.660 0.018 0.000 0.345 95 W C -0.859 175.757 176.519 0.161 0.000 1.151 95 W CA -0.747 56.663 57.345 0.108 0.000 1.111 95 W CB 1.352 30.831 29.460 0.031 0.000 1.449 95 W HN 0.578 nan 8.180 nan 0.000 0.572 96 D N 1.380 122.039 120.400 0.432 0.000 2.438 96 D HA 0.278 4.929 4.640 0.018 0.000 0.257 96 D C -1.002 175.510 176.300 0.354 0.000 1.148 96 D CA -0.453 53.712 54.000 0.275 0.000 0.902 96 D CB -0.272 40.608 40.800 0.133 0.000 1.062 96 D HN 0.158 nan 8.370 nan 0.000 0.518 97 F N -0.238 119.828 119.950 0.194 0.000 2.408 97 F HA 0.500 5.038 4.527 0.017 0.000 0.344 97 F C 1.113 176.969 175.800 0.093 0.000 1.112 97 F CA -0.730 57.386 58.000 0.194 0.000 1.096 97 F CB 1.172 40.247 39.000 0.124 0.000 1.129 97 F HN 0.050 nan 8.300 nan 0.000 0.486 98 T N 2.345 116.886 114.554 -0.022 0.000 2.569 98 T HA 0.126 4.486 4.350 0.018 0.000 0.263 98 T C 1.255 175.744 174.700 -0.352 0.000 1.074 98 T CA 1.916 63.914 62.100 -0.170 0.000 1.176 98 T CB -0.537 68.302 68.868 -0.047 0.000 0.863 98 T HN 1.311 nan 8.240 nan 0.000 0.410 99 A N 0.452 123.209 122.820 -0.105 0.000 2.413 99 A HA 0.223 4.554 4.320 0.018 0.000 0.220 99 A C 0.182 177.731 177.584 -0.057 0.000 2.888 99 A CA 0.401 52.314 52.037 -0.206 0.000 1.570 99 A CB -0.701 18.025 19.000 -0.457 0.000 0.161 99 A HN 0.644 nan 8.150 nan 0.000 0.550 100 E N -0.817 119.432 120.200 0.082 0.000 2.351 100 E HA 0.298 4.658 4.350 0.018 0.000 0.253 100 E C -0.334 176.296 176.600 0.050 0.000 1.125 100 E CA 0.287 56.730 56.400 0.072 0.000 0.561 100 E CB -0.971 28.742 29.700 0.021 0.000 1.082 100 E HN 0.040 nan 8.360 nan 0.000 0.418 101 D N -0.342 120.076 120.400 0.031 0.000 2.830 101 D HA -0.181 4.469 4.640 0.018 0.000 0.209 101 D C -0.081 176.242 176.300 0.039 0.000 1.315 101 D CA 2.188 56.215 54.000 0.045 0.000 1.965 101 D CB -0.838 40.122 40.800 0.268 0.000 1.343 101 D HN 0.482 nan 8.370 nan 0.000 0.542 102 L N 0.521 121.817 121.223 0.122 0.000 2.343 102 L HA 0.470 4.821 4.340 0.018 0.000 0.278 102 L C 0.228 177.156 176.870 0.095 0.000 0.996 102 L CA -0.631 54.279 54.840 0.116 0.000 0.831 102 L CB 2.005 44.194 42.059 0.217 0.000 1.232 102 L HN -0.133 nan 8.230 nan 0.000 0.413 103 K N 1.483 121.903 120.400 0.034 0.000 2.298 103 K HA 0.148 4.479 4.320 0.018 0.000 0.280 103 K C -0.575 176.045 176.600 0.034 0.000 1.032 103 K CA -0.431 55.872 56.287 0.026 0.000 0.958 103 K CB 0.929 33.423 32.500 -0.010 0.000 0.978 103 K HN 0.633 nan 8.250 nan 0.000 0.472 104 D N 3.164 123.585 120.400 0.034 0.000 2.302 104 D HA 0.081 4.731 4.640 0.018 0.000 0.248 104 D C 0.211 176.505 176.300 -0.009 0.000 1.094 104 D CA -0.089 53.917 54.000 0.010 0.000 0.897 104 D CB 0.672 41.475 40.800 0.004 0.000 1.200 104 D HN 0.395 nan 8.370 nan 0.000 0.429 105 L N 2.698 123.908 121.223 -0.022 0.000 3.122 105 L HA 0.494 4.845 4.340 0.018 0.000 0.274 105 L C 0.708 177.557 176.870 -0.034 0.000 1.222 105 L CA -0.244 54.580 54.840 -0.027 0.000 1.028 105 L CB -0.231 41.810 42.059 -0.030 0.000 1.386 105 L HN 0.681 nan 8.230 nan 0.000 0.578 106 G N 0.960 109.737 108.800 -0.038 0.000 2.640 106 G HA2 -0.146 3.824 3.960 0.018 0.000 0.686 106 G HA3 -0.146 3.824 3.960 0.018 0.000 0.686 106 G C -0.785 174.081 174.900 -0.057 0.000 1.229 106 G CA -0.865 44.209 45.100 -0.044 0.000 0.796 106 G HN 0.147 nan 8.290 nan 0.000 0.654 107 E N 0.036 120.200 120.200 -0.060 0.000 2.414 107 E HA 0.294 4.654 4.350 0.018 0.000 0.263 107 E C 1.370 177.929 176.600 -0.067 0.000 1.000 107 E CA -0.056 56.301 56.400 -0.071 0.000 0.914 107 E CB 0.299 29.959 29.700 -0.068 0.000 0.948 107 E HN 0.390 nan 8.360 nan 0.000 0.444 108 I N 2.410 122.935 120.570 -0.076 0.000 2.628 108 I HA 0.242 4.423 4.170 0.018 0.000 0.255 108 I C 1.127 177.204 176.117 -0.067 0.000 1.119 108 I CA 0.301 61.559 61.300 -0.071 0.000 1.448 108 I CB 0.253 38.206 38.000 -0.078 0.000 1.133 108 I HN 0.498 nan 8.210 nan 0.000 0.438 109 G N 0.887 109.643 108.800 -0.073 0.000 2.732 109 G HA2 0.497 4.468 3.960 0.018 0.000 0.296 109 G HA3 0.497 4.468 3.960 0.018 0.000 0.296 109 G C -1.121 173.736 174.900 -0.072 0.000 1.448 109 G CA -0.688 44.373 45.100 -0.066 0.000 0.911 109 G HN -0.122 nan 8.290 nan 0.000 0.528 110 R N -0.744 119.717 120.500 -0.066 0.000 2.583 110 R HA 0.736 5.087 4.340 0.018 0.000 0.268 110 R C 0.612 176.872 176.300 -0.067 0.000 1.101 110 R CA 0.379 56.437 56.100 -0.070 0.000 1.180 110 R CB 1.446 31.705 30.300 -0.068 0.000 1.128 110 R HN 0.737 nan 8.270 nan 0.000 0.568 111 G N -1.382 107.375 108.800 -0.073 0.000 2.827 111 G HA2 0.414 4.385 3.960 0.018 0.000 0.296 111 G HA3 0.414 4.385 3.960 0.018 0.000 0.296 111 G C 0.000 174.835 174.900 -0.109 0.000 1.362 111 G CA -0.028 45.031 45.100 -0.069 0.000 0.809 111 G HN 0.561 nan 8.290 nan 0.000 0.522 112 A N -1.303 121.450 122.820 -0.112 0.000 1.908 112 A HA 0.080 4.411 4.320 0.018 0.000 0.218 112 A C 1.076 178.312 177.584 -0.581 0.000 1.181 112 A CA 1.882 53.749 52.037 -0.283 0.000 0.627 112 A CB -0.448 18.486 19.000 -0.110 0.000 0.818 112 A HN 0.749 nan 8.150 nan 0.000 0.445 113 Y N -2.157 118.132 120.300 -0.017 0.000 2.830 113 Y HA 0.454 5.012 4.550 0.014 0.000 0.248 113 Y C 0.532 176.411 175.900 -0.034 0.000 1.119 113 Y CA -0.077 58.013 58.100 -0.017 0.000 1.164 113 Y CB 0.766 39.224 38.460 -0.003 0.000 1.237 113 Y HN 0.380 nan 8.280 nan 0.000 0.598 114 G N 0.079 108.902 108.800 0.037 0.000 2.732 114 G HA2 0.502 4.473 3.960 0.018 0.000 0.296 114 G HA3 0.502 4.473 3.960 0.018 0.000 0.296 114 G C -1.141 173.719 174.900 -0.067 0.000 1.448 114 G CA -0.744 44.345 45.100 -0.018 0.000 0.911 114 G HN 0.022 nan 8.290 nan 0.000 0.528 115 S N -1.038 114.598 115.700 -0.107 0.000 2.704 115 S HA 0.878 5.359 4.470 0.018 0.000 0.305 115 S C -0.723 173.784 174.600 -0.155 0.000 1.107 115 S CA -0.954 57.170 58.200 -0.127 0.000 0.993 115 S CB 2.223 65.336 63.200 -0.145 0.000 1.110 115 S HN 1.022 nan 8.310 nan 0.000 0.534 116 V N 1.291 121.118 119.914 -0.145 0.000 2.733 116 V HA 0.493 4.624 4.120 0.018 0.000 0.306 116 V C -0.916 175.094 176.094 -0.140 0.000 1.084 116 V CA -0.716 61.493 62.300 -0.152 0.000 0.905 116 V CB 1.771 33.520 31.823 -0.122 0.000 1.010 116 V HN 1.003 nan 8.190 nan 0.000 0.424 117 N N 2.564 121.173 118.700 -0.152 0.000 2.269 117 N HA 0.427 5.177 4.740 0.018 0.000 0.304 117 N C -1.033 174.422 175.510 -0.092 0.000 1.072 117 N CA -0.932 52.045 53.050 -0.121 0.000 0.802 117 N CB 2.790 41.193 38.487 -0.141 0.000 1.348 117 N HN 0.522 nan 8.380 nan 0.000 0.484 118 K N 2.409 122.767 120.400 -0.071 0.000 2.298 118 K HA 0.326 4.657 4.320 0.018 0.000 0.280 118 K C -0.772 175.805 176.600 -0.039 0.000 1.032 118 K CA 0.402 56.656 56.287 -0.055 0.000 0.958 118 K CB 0.573 33.043 32.500 -0.051 0.000 0.978 118 K HN 0.496 nan 8.250 nan 0.000 0.472 119 M N 2.966 122.551 119.600 -0.026 0.000 2.484 119 M HA 0.260 4.750 4.480 0.018 0.000 0.289 119 M C -1.246 175.046 176.300 -0.012 0.000 1.206 119 M CA -1.117 54.181 55.300 -0.004 0.000 0.892 119 M CB 2.102 34.722 32.600 0.033 0.000 1.712 119 M HN 0.256 nan 8.290 nan 0.000 0.462 120 V N 1.306 121.209 119.914 -0.018 0.000 2.483 120 V HA 0.350 4.480 4.120 0.018 0.000 0.295 120 V C -0.983 175.085 176.094 -0.043 0.000 1.035 120 V CA -0.286 61.989 62.300 -0.042 0.000 0.896 120 V CB 1.481 33.268 31.823 -0.059 0.000 0.986 120 V HN 0.854 nan 8.190 nan 0.000 0.447 121 H N 5.230 124.193 119.070 -0.177 0.000 2.934 121 H HA 0.304 4.871 4.556 0.017 0.000 0.273 121 H C 1.031 176.202 175.328 -0.262 0.000 1.121 121 H CA 0.392 56.292 56.048 -0.246 0.000 1.451 121 H CB 0.764 30.292 29.762 -0.391 0.000 1.469 121 H HN 0.689 nan 8.280 nan 0.000 0.476 122 K N 4.579 124.649 120.400 -0.549 0.000 2.148 122 K HA -0.032 4.299 4.320 0.018 0.000 0.204 122 K C -0.850 175.487 176.600 -0.439 0.000 1.050 122 K CA 0.992 57.055 56.287 -0.374 0.000 0.942 122 K CB -0.456 31.911 32.500 -0.222 0.000 0.724 122 K HN 0.532 nan 8.250 nan 0.000 0.446 123 P HA -0.068 nan 4.420 nan 0.000 0.230 123 P C 0.685 177.691 177.300 -0.489 0.000 1.158 123 P CA 1.163 63.951 63.100 -0.520 0.000 0.769 123 P CB 0.262 31.627 31.700 -0.559 0.000 0.807 124 S N -3.892 111.481 115.700 -0.546 0.000 2.593 124 S HA 0.374 4.854 4.470 0.018 0.000 0.235 124 S C 1.621 176.118 174.600 -0.171 0.000 1.059 124 S CA 0.390 58.414 58.200 -0.294 0.000 0.953 124 S CB -0.335 62.636 63.200 -0.381 0.000 0.897 124 S HN 0.181 nan 8.310 nan 0.000 0.507 125 G N 1.332 110.017 108.800 -0.192 0.000 2.148 125 G HA2 -0.309 3.661 3.960 0.018 0.000 0.254 125 G HA3 -0.309 3.661 3.960 0.018 0.000 0.254 125 G C -0.082 174.748 174.900 -0.118 0.000 0.981 125 G CA 0.369 45.392 45.100 -0.128 0.000 0.670 125 G HN 0.744 nan 8.290 nan 0.000 0.528 126 Q N 0.130 119.840 119.800 -0.149 0.000 2.297 126 Q HA 0.583 4.933 4.340 0.018 0.000 0.267 126 Q C 0.137 176.066 176.000 -0.118 0.000 1.006 126 Q CA -0.507 55.192 55.803 -0.173 0.000 0.896 126 Q CB 0.697 29.244 28.738 -0.317 0.000 1.186 126 Q HN 0.704 nan 8.270 nan 0.000 0.392 127 I N 5.779 126.304 120.570 -0.076 0.000 2.336 127 I HA 0.414 4.594 4.170 0.018 0.000 0.292 127 I C -0.926 175.215 176.117 0.039 0.000 0.991 127 I CA -0.374 60.909 61.300 -0.027 0.000 1.227 127 I CB 0.672 38.656 38.000 -0.027 0.000 1.366 127 I HN 0.828 nan 8.210 nan 0.000 0.466 128 M N 6.308 125.930 119.600 0.036 0.000 2.619 128 M HA 0.877 5.368 4.480 0.018 0.000 0.297 128 M C -1.056 175.232 176.300 -0.020 0.000 1.229 128 M CA -0.904 54.435 55.300 0.066 0.000 0.860 128 M CB 1.648 34.322 32.600 0.123 0.000 1.741 128 M HN 0.539 nan 8.290 nan 0.000 0.462 129 A N 1.469 124.246 122.820 -0.072 0.000 2.310 129 A HA 0.729 5.060 4.320 0.018 0.000 0.299 129 A C -0.678 176.841 177.584 -0.108 0.000 1.147 129 A CA -0.664 51.311 52.037 -0.102 0.000 0.818 129 A CB 0.879 19.797 19.000 -0.136 0.000 1.096 129 A HN 0.698 nan 8.150 nan 0.000 0.495 130 V N 2.859 122.710 119.914 -0.106 0.000 2.488 130 V HA 0.271 4.401 4.120 0.018 0.000 0.293 130 V C -0.119 175.880 176.094 -0.159 0.000 1.027 130 V CA -0.659 61.584 62.300 -0.095 0.000 0.862 130 V CB 1.433 33.232 31.823 -0.040 0.000 1.008 130 V HN 0.960 nan 8.190 nan 0.000 0.428 131 K N 4.697 125.016 120.400 -0.136 0.000 2.276 131 K HA 0.520 4.851 4.320 0.018 0.000 0.285 131 K C -0.145 176.336 176.600 -0.199 0.000 1.062 131 K CA -0.421 55.774 56.287 -0.153 0.000 0.918 131 K CB 0.625 33.062 32.500 -0.104 0.000 1.055 131 K HN 0.580 nan 8.250 nan 0.000 0.477 132 R N 4.605 124.925 120.500 -0.300 0.000 2.255 132 R HA 0.415 4.766 4.340 0.018 0.000 0.326 132 R C -0.766 175.420 176.300 -0.190 0.000 0.986 132 R CA -0.345 55.517 56.100 -0.396 0.000 0.847 132 R CB 0.884 30.761 30.300 -0.705 0.000 1.111 132 R HN 0.543 nan 8.270 nan 0.000 0.452 133 I N 2.567 123.073 120.570 -0.106 0.000 2.498 133 I HA 0.395 4.576 4.170 0.018 0.000 0.290 133 I C 0.256 176.373 176.117 0.000 0.000 1.032 133 I CA -1.038 60.240 61.300 -0.037 0.000 1.073 133 I CB 1.694 39.679 38.000 -0.026 0.000 1.251 133 I HN 0.276 nan 8.210 nan 0.000 0.426 134 R N 2.856 123.377 120.500 0.035 0.000 2.590 134 R HA 0.213 4.563 4.340 0.018 0.000 0.274 134 R C 0.725 177.057 176.300 0.052 0.000 1.061 134 R CA 0.316 56.450 56.100 0.057 0.000 1.081 134 R CB 1.220 31.564 30.300 0.073 0.000 0.984 134 R HN 0.933 nan 8.270 nan 0.000 0.448 135 S N -0.098 115.646 115.700 0.074 0.000 4.198 135 S HA -0.068 4.413 4.470 0.018 0.000 0.202 135 S C -0.266 174.388 174.600 0.089 0.000 1.124 135 S CA 0.661 58.916 58.200 0.093 0.000 1.050 135 S CB -0.211 63.092 63.200 0.172 0.000 1.401 135 S HN 0.794 nan 8.310 nan 0.000 0.589 136 T N 0.927 115.546 114.554 0.109 0.000 2.481 136 T HA -0.027 4.334 4.350 0.018 0.000 0.509 136 T C -0.320 174.427 174.700 0.079 0.000 0.816 136 T CA 0.271 62.422 62.100 0.087 0.000 2.695 136 T CB -2.953 65.949 68.868 0.056 0.000 1.693 136 T HN 1.875 nan 8.240 nan 0.000 0.491 137 V N -2.175 117.795 119.914 0.094 0.000 2.569 137 V HA 0.874 5.004 4.120 0.018 0.000 0.301 137 V C 0.364 176.455 176.094 -0.004 0.000 1.044 137 V CA -0.517 61.812 62.300 0.049 0.000 0.874 137 V CB 1.221 33.087 31.823 0.073 0.000 1.002 137 V HN 1.411 nan 8.190 nan 0.000 0.424 138 D N 1.762 122.152 120.400 -0.018 0.000 2.749 138 D HA -0.049 4.602 4.640 0.018 0.000 0.222 138 D C 0.940 177.195 176.300 -0.074 0.000 1.131 138 D CA 1.304 55.283 54.000 -0.035 0.000 0.845 138 D CB 0.287 41.067 40.800 -0.032 0.000 1.196 138 D HN 1.132 nan 8.370 nan 0.000 0.503 139 E N 0.327 120.490 120.200 -0.062 0.000 2.065 139 E HA -0.289 4.072 4.350 0.018 0.000 0.201 139 E C 2.026 178.555 176.600 -0.118 0.000 1.016 139 E CA 2.337 58.685 56.400 -0.087 0.000 0.818 139 E CB 0.007 29.675 29.700 -0.053 0.000 0.749 139 E HN 0.585 nan 8.360 nan 0.000 0.453 140 K N 0.671 121.019 120.400 -0.086 0.000 2.152 140 K HA -0.150 4.181 4.320 0.018 0.000 0.206 140 K C 2.123 178.659 176.600 -0.107 0.000 1.048 140 K CA 1.259 57.496 56.287 -0.084 0.000 0.933 140 K CB -0.121 32.346 32.500 -0.055 0.000 0.721 140 K HN 0.138 nan 8.250 nan 0.000 0.447 141 E N 1.221 121.352 120.200 -0.114 0.000 2.171 141 E HA -0.245 4.115 4.350 0.018 0.000 0.197 141 E C 1.716 178.197 176.600 -0.199 0.000 0.997 141 E CA 1.469 57.797 56.400 -0.120 0.000 0.810 141 E CB 0.143 29.787 29.700 -0.093 0.000 0.738 141 E HN 0.510 nan 8.360 nan 0.000 0.467 142 Q N -0.477 119.121 119.800 -0.336 0.000 2.250 142 Q HA -0.051 4.299 4.340 0.018 0.000 0.200 142 Q C 1.979 177.749 176.000 -0.382 0.000 0.941 142 Q CA 0.570 55.993 55.803 -0.634 0.000 0.872 142 Q CB -0.047 28.010 28.738 -1.134 0.000 0.965 142 Q HN -0.091 nan 8.270 nan 0.000 0.480 143 K N 1.618 121.883 120.400 -0.225 0.000 2.280 143 K HA -0.156 4.175 4.320 0.018 0.000 0.202 143 K C 1.911 178.466 176.600 -0.076 0.000 1.047 143 K CA 1.119 57.334 56.287 -0.120 0.000 0.942 143 K CB 0.048 32.497 32.500 -0.084 0.000 0.739 143 K HN 0.179 nan 8.250 nan 0.000 0.457 144 Q N -0.554 119.196 119.800 -0.083 0.000 2.016 144 Q HA -0.125 4.225 4.340 0.018 0.000 0.200 144 Q C 1.579 177.565 176.000 -0.024 0.000 0.978 144 Q CA 1.149 56.925 55.803 -0.045 0.000 0.833 144 Q CB -0.012 28.700 28.738 -0.044 0.000 0.895 144 Q HN 0.169 nan 8.270 nan 0.000 0.427 145 L N 0.732 121.936 121.223 -0.031 0.000 1.971 145 L HA -0.244 4.107 4.340 0.018 0.000 0.215 145 L C 2.412 179.323 176.870 0.069 0.000 1.072 145 L CA 1.690 56.553 54.840 0.039 0.000 0.758 145 L CB -1.564 40.564 42.059 0.115 0.000 0.889 145 L HN 0.371 nan 8.230 nan 0.000 0.433 146 L N -1.566 119.701 121.223 0.073 0.000 2.081 146 L HA -0.278 4.072 4.340 0.018 0.000 0.212 146 L C 2.654 179.562 176.870 0.064 0.000 1.080 146 L CA 1.179 56.082 54.840 0.105 0.000 0.754 146 L CB -0.418 41.698 42.059 0.095 0.000 0.893 146 L HN 0.325 nan 8.230 nan 0.000 0.433 147 M N -0.551 119.067 119.600 0.030 0.000 2.288 147 M HA -0.117 4.373 4.480 0.018 0.000 0.266 147 M C 2.018 178.331 176.300 0.021 0.000 1.072 147 M CA 1.766 57.081 55.300 0.024 0.000 1.132 147 M CB -1.073 31.532 32.600 0.008 0.000 1.386 147 M HN 0.422 nan 8.290 nan 0.000 0.432 148 D N 0.486 120.895 120.400 0.016 0.000 2.371 148 D HA 0.053 4.704 4.640 0.018 0.000 0.234 148 D C 1.774 178.069 176.300 -0.008 0.000 1.049 148 D CA 0.341 54.346 54.000 0.009 0.000 0.907 148 D CB -0.103 40.705 40.800 0.012 0.000 0.891 148 D HN 0.240 nan 8.370 nan 0.000 0.531 149 L N -1.204 120.020 121.223 0.003 0.000 2.500 149 L HA 0.152 4.503 4.340 0.018 0.000 0.219 149 L C 1.033 177.902 176.870 -0.001 0.000 1.057 149 L CA 0.829 55.648 54.840 -0.035 0.000 0.854 149 L CB 0.390 42.466 42.059 0.028 0.000 1.078 149 L HN 0.042 nan 8.230 nan 0.000 0.480 150 D N -0.684 119.740 120.400 0.039 0.000 2.277 150 D HA -0.140 4.511 4.640 0.018 0.000 0.208 150 D C 2.189 178.518 176.300 0.047 0.000 0.962 150 D CA 0.917 54.952 54.000 0.059 0.000 0.865 150 D CB 0.431 41.273 40.800 0.071 0.000 0.939 150 D HN 0.177 nan 8.370 nan 0.000 0.510 151 V N 0.111 120.043 119.914 0.030 0.000 2.233 151 V HA -0.257 3.874 4.120 0.018 0.000 0.247 151 V C 1.993 178.109 176.094 0.038 0.000 1.050 151 V CA 1.925 64.242 62.300 0.028 0.000 1.010 151 V CB -0.520 31.313 31.823 0.016 0.000 0.637 151 V HN 0.111 nan 8.190 nan 0.000 0.444 152 V N -0.249 119.676 119.914 0.019 0.000 2.407 152 V HA -0.300 3.831 4.120 0.018 0.000 0.248 152 V C 2.530 178.668 176.094 0.073 0.000 1.055 152 V CA 2.822 65.143 62.300 0.034 0.000 1.049 152 V CB -0.840 30.941 31.823 -0.070 0.000 0.662 152 V HN 0.619 nan 8.190 nan 0.000 0.455 153 M N -0.709 118.931 119.600 0.065 0.000 2.134 153 M HA 0.007 4.497 4.480 0.018 0.000 0.262 153 M C 1.425 177.793 176.300 0.113 0.000 1.076 153 M CA 1.293 56.662 55.300 0.116 0.000 1.143 153 M CB 0.238 32.913 32.600 0.126 0.000 1.346 153 M HN 0.128 nan 8.290 nan 0.000 0.421 154 R N 0.467 121.024 120.500 0.095 0.000 2.229 154 R HA 0.192 4.543 4.340 0.018 0.000 0.328 154 R C -0.444 175.902 176.300 0.076 0.000 1.009 154 R CA 0.823 56.975 56.100 0.086 0.000 0.864 154 R CB 0.514 30.863 30.300 0.081 0.000 1.085 154 R HN 0.456 nan 8.270 nan 0.000 0.453 155 S N 0.848 116.596 115.700 0.079 0.000 2.873 155 S HA -0.139 4.341 4.470 0.018 0.000 0.234 155 S C -0.586 174.080 174.600 0.111 0.000 1.454 155 S CA 0.160 58.411 58.200 0.085 0.000 0.833 155 S CB -1.843 61.405 63.200 0.079 0.000 1.064 155 S HN 0.618 nan 8.310 nan 0.000 0.803 156 S N 0.946 116.699 115.700 0.088 0.000 3.489 156 S HA 0.555 5.036 4.470 0.018 0.000 0.227 156 S C 0.529 175.146 174.600 0.028 0.000 1.360 156 S CA -0.021 58.221 58.200 0.070 0.000 0.934 156 S CB 0.383 63.629 63.200 0.076 0.000 1.410 156 S HN 0.400 nan 8.310 nan 0.000 0.483 157 D N 0.657 121.069 120.400 0.020 0.000 2.323 157 D HA 0.029 4.680 4.640 0.018 0.000 0.218 157 D C 0.840 177.068 176.300 -0.120 0.000 0.973 157 D CA -0.155 53.837 54.000 -0.014 0.000 0.890 157 D CB -0.707 40.122 40.800 0.049 0.000 1.011 157 D HN 0.584 nan 8.370 nan 0.000 0.499 158 C N 4.450 123.601 119.300 -0.248 0.000 2.627 158 C HA 0.188 4.659 4.460 0.018 0.000 0.404 158 C C -1.249 173.519 174.990 -0.371 0.000 1.340 158 C CA -1.263 57.514 59.018 -0.401 0.000 1.758 158 C CB 0.176 27.460 27.740 -0.759 0.000 2.501 158 C HN 0.146 nan 8.230 nan 0.000 0.588 159 P HA 0.052 nan 4.420 nan 0.000 0.253 159 P C -0.490 176.513 177.300 -0.494 0.000 1.281 159 P CA 0.826 63.588 63.100 -0.563 0.000 0.792 159 P CB -0.202 31.104 31.700 -0.657 0.000 1.193 160 Y N 0.641 120.914 120.300 -0.045 0.000 2.713 160 Y HA 0.344 4.905 4.550 0.018 0.000 0.269 160 Y C 0.522 176.439 175.900 0.029 0.000 1.106 160 Y CA -1.534 56.558 58.100 -0.013 0.000 1.174 160 Y CB -0.156 38.286 38.460 -0.030 0.000 1.186 160 Y HN -0.160 nan 8.280 nan 0.000 0.555 161 I N -1.852 118.799 120.570 0.135 0.000 2.512 161 I HA 0.480 4.661 4.170 0.018 0.000 0.287 161 I C -0.142 176.087 176.117 0.187 0.000 1.069 161 I CA -1.971 59.475 61.300 0.244 0.000 1.056 161 I CB 1.081 39.218 38.000 0.228 0.000 1.229 161 I HN -0.108 nan 8.210 nan 0.000 0.429 162 V N 2.109 122.112 119.914 0.149 0.000 2.681 162 V HA 0.038 4.169 4.120 0.018 0.000 0.306 162 V C 0.659 176.701 176.094 -0.087 0.000 1.077 162 V CA -0.179 62.059 62.300 -0.104 0.000 1.224 162 V CB -0.077 31.524 31.823 -0.370 0.000 0.879 162 V HN 1.061 nan 8.190 nan 0.000 0.494 163 Q N 3.308 123.006 119.800 -0.170 0.000 2.330 163 Q HA 0.334 4.684 4.340 0.018 0.000 0.279 163 Q C -1.147 174.596 176.000 -0.428 0.000 1.024 163 Q CA 0.247 55.960 55.803 -0.150 0.000 0.900 163 Q CB 0.415 29.043 28.738 -0.183 0.000 1.221 163 Q HN 0.725 nan 8.270 nan 0.000 0.396 164 F N 3.531 123.366 119.950 -0.191 0.000 2.482 164 F HA 0.286 4.823 4.527 0.017 0.000 0.331 164 F C -0.275 175.491 175.800 -0.057 0.000 1.115 164 F CA -0.593 57.298 58.000 -0.182 0.000 0.955 164 F CB 1.080 40.042 39.000 -0.063 0.000 1.136 164 F HN 0.665 nan 8.300 nan 0.000 0.452 165 Y N 1.276 121.624 120.300 0.079 0.000 2.343 165 Y HA 0.456 5.017 4.550 0.018 0.000 0.294 165 Y C 1.339 177.256 175.900 0.029 0.000 1.122 165 Y CA 0.086 58.185 58.100 -0.001 0.000 1.173 165 Y CB -0.250 38.139 38.460 -0.119 0.000 1.077 165 Y HN 0.582 nan 8.280 nan 0.000 0.542 166 G N -1.484 107.449 108.800 0.222 0.000 2.494 166 G HA2 0.639 4.610 3.960 0.018 0.000 0.308 166 G HA3 0.639 4.610 3.960 0.018 0.000 0.308 166 G C -1.840 173.235 174.900 0.292 0.000 1.263 166 G CA -0.145 45.097 45.100 0.237 0.000 0.840 166 G HN 0.319 nan 8.290 nan 0.000 0.479 167 A N -0.927 122.154 122.820 0.435 0.000 2.582 167 A HA 0.669 4.999 4.320 0.018 0.000 0.297 167 A C -2.068 175.775 177.584 0.431 0.000 1.059 167 A CA -0.365 51.905 52.037 0.389 0.000 0.705 167 A CB 1.624 20.800 19.000 0.294 0.000 1.279 167 A HN 1.289 nan 8.150 nan 0.000 0.404 168 L N 2.053 123.468 121.223 0.321 0.000 2.406 168 L HA 0.646 4.997 4.340 0.018 0.000 0.272 168 L C -1.657 175.211 176.870 -0.002 0.000 0.980 168 L CA -0.166 54.728 54.840 0.090 0.000 0.831 168 L CB 1.342 43.344 42.059 -0.094 0.000 1.253 168 L HN 0.793 nan 8.230 nan 0.000 0.406 169 F N 5.018 124.957 119.950 -0.019 0.000 2.458 169 F HA 0.681 5.218 4.527 0.017 0.000 0.330 169 F C 0.687 176.456 175.800 -0.052 0.000 1.082 169 F CA -0.231 57.771 58.000 0.004 0.000 0.995 169 F CB 1.318 40.327 39.000 0.015 0.000 1.170 169 F HN 0.474 nan 8.300 nan 0.000 0.478 170 R N 1.163 121.790 120.500 0.212 0.000 3.014 170 R HA 0.414 4.764 4.340 0.018 0.000 0.262 170 R C -1.754 174.639 176.300 0.154 0.000 1.066 170 R CA -0.954 55.216 56.100 0.116 0.000 0.939 170 R CB 0.683 30.986 30.300 0.004 0.000 1.372 170 R HN 0.420 nan 8.270 nan 0.000 0.431 171 E N -0.040 120.217 120.200 0.096 0.000 2.035 171 E HA 0.459 4.819 4.350 0.018 0.000 0.271 171 E C -0.616 176.037 176.600 0.088 0.000 0.953 171 E CA -0.197 56.260 56.400 0.095 0.000 0.777 171 E CB 0.839 30.577 29.700 0.063 0.000 1.104 171 E HN 0.771 nan 8.360 nan 0.000 0.408 172 G N 3.888 112.750 108.800 0.103 0.000 4.975 172 G HA2 0.139 4.110 3.960 0.018 0.000 0.312 172 G HA3 0.139 4.110 3.960 0.018 0.000 0.312 172 G C -0.822 174.157 174.900 0.131 0.000 1.425 172 G CA -0.540 44.639 45.100 0.132 0.000 1.076 172 G HN 0.420 nan 8.290 nan 0.000 0.586 173 D N 0.547 121.031 120.400 0.140 0.000 2.303 173 D HA 0.403 5.053 4.640 0.018 0.000 0.236 173 D C -0.591 175.778 176.300 0.114 0.000 1.068 173 D CA -0.458 53.652 54.000 0.183 0.000 0.830 173 D CB 1.469 42.450 40.800 0.301 0.000 1.109 173 D HN 0.118 nan 8.370 nan 0.000 0.496 174 C N 6.168 125.474 119.300 0.010 0.000 2.345 174 C HA 0.663 5.134 4.460 0.018 0.000 0.323 174 C C -1.240 173.833 174.990 0.138 0.000 1.276 174 C CA -0.672 58.187 59.018 -0.264 0.000 1.543 174 C CB -0.680 26.491 27.740 -0.949 0.000 2.211 174 C HN 0.584 nan 8.230 nan 0.000 0.493 175 W N 7.376 128.569 121.300 -0.179 0.000 2.338 175 W HA 0.577 5.248 4.660 0.018 0.000 0.315 175 W C -0.231 176.292 176.519 0.007 0.000 1.005 175 W CA -1.082 56.239 57.345 -0.041 0.000 1.380 175 W CB 0.280 29.775 29.460 0.057 0.000 1.235 175 W HN 0.498 nan 8.180 nan 0.000 0.409 176 I N 3.288 123.948 120.570 0.150 0.000 2.472 176 I HA 0.329 4.510 4.170 0.018 0.000 0.290 176 I C 0.116 176.297 176.117 0.107 0.000 1.016 176 I CA -0.174 61.217 61.300 0.152 0.000 1.348 176 I CB 0.716 38.794 38.000 0.129 0.000 1.417 176 I HN 0.152 nan 8.210 nan 0.000 0.521 177 C N 7.170 126.530 119.300 0.100 0.000 2.408 177 C HA 0.773 5.243 4.460 0.018 0.000 0.321 177 C C -0.063 174.853 174.990 -0.124 0.000 1.245 177 C CA -0.805 58.216 59.018 0.005 0.000 1.523 177 C CB 0.617 28.357 27.740 0.001 0.000 2.178 177 C HN 0.773 nan 8.230 nan 0.000 0.488 178 M N 1.108 120.521 119.600 -0.313 0.000 2.575 178 M HA 0.560 5.051 4.480 0.018 0.000 0.284 178 M C -0.476 175.373 176.300 -0.752 0.000 1.253 178 M CA -0.471 54.400 55.300 -0.716 0.000 0.861 178 M CB 1.564 33.679 32.600 -0.809 0.000 1.733 178 M HN 0.825 nan 8.290 nan 0.000 0.462 179 E N 1.610 121.161 120.200 -1.081 0.000 2.565 179 E HA 0.113 4.474 4.350 0.018 0.000 0.268 179 E C -1.366 175.063 176.600 -0.284 0.000 1.000 179 E CA -0.299 55.757 56.400 -0.574 0.000 0.964 179 E CB 0.789 30.254 29.700 -0.392 0.000 0.955 179 E HN 0.673 nan 8.360 nan 0.000 0.459 180 L N 3.684 124.837 121.223 -0.117 0.000 2.276 180 L HA 0.265 4.616 4.340 0.018 0.000 0.286 180 L C -0.512 176.299 176.870 -0.098 0.000 1.061 180 L CA -0.346 54.434 54.840 -0.101 0.000 0.807 180 L CB 1.010 43.037 42.059 -0.053 0.000 1.177 180 L HN 0.614 nan 8.230 nan 0.000 0.429 181 M N 2.452 121.985 119.600 -0.111 0.000 2.573 181 M HA 0.371 4.861 4.480 0.018 0.000 0.309 181 M C 1.358 177.604 176.300 -0.090 0.000 1.202 181 M CA -0.413 54.828 55.300 -0.098 0.000 0.975 181 M CB 1.438 33.974 32.600 -0.107 0.000 1.600 181 M HN 0.721 nan 8.290 nan 0.000 0.479 182 S N 0.172 115.819 115.700 -0.089 0.000 2.344 182 S HA -0.044 4.436 4.470 0.018 0.000 0.217 182 S C 0.969 175.511 174.600 -0.096 0.000 1.033 182 S CA 1.304 59.452 58.200 -0.087 0.000 1.017 182 S CB -0.043 63.107 63.200 -0.083 0.000 0.941 182 S HN 0.839 nan 8.310 nan 0.000 0.430 183 T N 0.021 114.506 114.554 -0.115 0.000 2.711 183 T HA 0.496 4.857 4.350 0.018 0.000 0.302 183 T C -1.204 173.412 174.700 -0.141 0.000 1.373 183 T CA -0.366 61.671 62.100 -0.105 0.000 1.000 183 T CB 1.502 70.325 68.868 -0.074 0.000 1.483 183 T HN 0.359 nan 8.240 nan 0.000 0.499 184 S N 0.173 115.821 115.700 -0.087 0.000 2.713 184 S HA 0.589 5.069 4.470 0.018 0.000 0.283 184 S C 0.386 174.978 174.600 -0.013 0.000 1.161 184 S CA -0.488 57.676 58.200 -0.060 0.000 0.999 184 S CB 0.681 63.896 63.200 0.026 0.000 1.039 184 S HN 0.519 nan 8.310 nan 0.000 0.548 185 F N 1.271 121.282 119.950 0.102 0.000 2.780 185 F HA 0.100 4.638 4.527 0.017 0.000 0.299 185 F C 2.119 178.159 175.800 0.400 0.000 1.146 185 F CA 0.610 58.719 58.000 0.183 0.000 1.428 185 F CB -0.066 38.971 39.000 0.062 0.000 1.115 185 F HN 0.805 nan 8.300 nan 0.000 0.583 186 D N -0.255 120.434 120.400 0.481 0.000 2.271 186 D HA -0.102 4.549 4.640 0.018 0.000 0.206 186 D C 1.543 177.991 176.300 0.247 0.000 0.967 186 D CA 0.936 55.269 54.000 0.556 0.000 0.867 186 D CB -0.261 40.793 40.800 0.424 0.000 0.960 186 D HN 0.185 nan 8.370 nan 0.000 0.509 187 K N -0.563 119.944 120.400 0.179 0.000 2.243 187 K HA 0.013 4.343 4.320 0.018 0.000 0.201 187 K C 1.910 178.594 176.600 0.140 0.000 1.051 187 K CA 0.230 56.566 56.287 0.082 0.000 0.970 187 K CB -0.055 32.462 32.500 0.029 0.000 0.755 187 K HN 0.172 nan 8.250 nan 0.000 0.465 188 F N 1.323 121.315 119.950 0.070 0.000 2.149 188 F HA -0.227 4.310 4.527 0.017 0.000 0.294 188 F C 2.444 178.406 175.800 0.271 0.000 1.095 188 F CA 1.039 59.103 58.000 0.108 0.000 1.276 188 F CB -0.185 38.813 39.000 -0.003 0.000 1.023 188 F HN 0.044 nan 8.300 nan 0.000 0.480 189 Y N 0.501 121.176 120.300 0.625 0.000 2.200 189 Y HA -0.041 4.518 4.550 0.017 0.000 0.290 189 Y C 2.085 178.205 175.900 0.367 0.000 1.137 189 Y CA 1.443 59.869 58.100 0.544 0.000 1.163 189 Y CB -1.137 37.578 38.460 0.425 0.000 0.988 189 Y HN -0.086 nan 8.280 nan 0.000 0.518 190 K N -0.536 119.512 120.400 -0.586 0.000 2.152 190 K HA -0.206 4.124 4.320 0.018 0.000 0.206 190 K C 1.895 178.445 176.600 -0.085 0.000 1.048 190 K CA 1.799 57.797 56.287 -0.481 0.000 0.933 190 K CB -0.444 31.805 32.500 -0.417 0.000 0.721 190 K HN 0.524 nan 8.250 nan 0.000 0.447 191 Y N 0.645 120.864 120.300 -0.134 0.000 2.153 191 Y HA -0.157 4.403 4.550 0.017 0.000 0.289 191 Y C 1.953 177.800 175.900 -0.088 0.000 1.119 191 Y CA 0.887 58.911 58.100 -0.126 0.000 1.116 191 Y CB -0.334 38.011 38.460 -0.191 0.000 1.004 191 Y HN -0.289 nan 8.280 nan 0.000 0.501 192 V N 0.115 120.033 119.914 0.006 0.000 2.527 192 V HA -0.361 3.770 4.120 0.018 0.000 0.255 192 V C 1.621 177.679 176.094 -0.060 0.000 1.081 192 V CA 2.399 64.664 62.300 -0.057 0.000 1.092 192 V CB -0.865 31.018 31.823 0.100 0.000 0.673 192 V HN 0.537 nan 8.190 nan 0.000 0.470 193 Y N -0.351 119.900 120.300 -0.082 0.000 2.265 193 Y HA -0.040 4.522 4.550 0.019 0.000 0.290 193 Y C 2.671 178.509 175.900 -0.103 0.000 1.137 193 Y CA 1.120 59.194 58.100 -0.044 0.000 1.147 193 Y CB -0.246 38.234 38.460 0.034 0.000 1.104 193 Y HN 0.239 nan 8.280 nan 0.000 0.514 194 S N -0.840 114.899 115.700 0.065 0.000 2.561 194 S HA -0.020 4.460 4.470 0.018 0.000 0.225 194 S C 1.309 175.848 174.600 -0.101 0.000 0.977 194 S CA 0.761 58.955 58.200 -0.010 0.000 0.926 194 S CB -0.466 62.729 63.200 -0.009 0.000 0.769 194 S HN 0.135 nan 8.310 nan 0.000 0.533 195 V N 0.830 120.606 119.914 -0.231 0.000 2.784 195 V HA 0.217 4.348 4.120 0.018 0.000 0.231 195 V C 1.751 177.669 176.094 -0.293 0.000 1.128 195 V CA 0.574 62.689 62.300 -0.309 0.000 1.178 195 V CB -0.509 30.991 31.823 -0.539 0.000 0.943 195 V HN 0.400 nan 8.190 nan 0.000 0.500 196 L N 0.701 121.687 121.223 -0.395 0.000 2.633 196 L HA 0.108 4.458 4.340 0.018 0.000 0.235 196 L C 0.856 177.619 176.870 -0.178 0.000 1.163 196 L CA 0.830 55.508 54.840 -0.270 0.000 0.859 196 L CB -1.595 40.302 42.059 -0.271 0.000 0.973 196 L HN 0.392 nan 8.230 nan 0.000 0.451 197 D N 0.405 120.713 120.400 -0.155 0.000 2.706 197 D HA -0.242 4.408 4.640 0.018 0.000 0.230 197 D C 0.109 176.314 176.300 -0.160 0.000 1.184 197 D CA 0.706 54.638 54.000 -0.113 0.000 0.628 197 D CB -0.495 40.259 40.800 -0.077 0.000 1.019 197 D HN 0.437 nan 8.370 nan 0.000 0.415 198 D N -1.418 118.842 120.400 -0.233 0.000 2.553 198 D HA 0.676 5.327 4.640 0.018 0.000 0.249 198 D C -0.430 175.531 176.300 -0.565 0.000 1.062 198 D CA -0.404 53.432 54.000 -0.273 0.000 1.085 198 D CB 1.913 42.618 40.800 -0.158 0.000 1.350 198 D HN -0.007 nan 8.370 nan 0.000 0.575 199 V N -1.489 118.171 119.914 -0.422 0.000 3.001 199 V HA 0.588 4.718 4.120 0.018 0.000 0.314 199 V C 0.015 176.077 176.094 -0.053 0.000 1.099 199 V CA -0.958 61.041 62.300 -0.501 0.000 0.989 199 V CB 1.488 33.085 31.823 -0.377 0.000 1.040 199 V HN 0.478 nan 8.190 nan 0.000 0.434 200 I N 3.577 124.233 120.570 0.144 0.000 2.517 200 I HA 0.271 4.452 4.170 0.018 0.000 0.285 200 I C -1.983 174.153 176.117 0.032 0.000 1.106 200 I CA -1.194 60.249 61.300 0.239 0.000 1.402 200 I CB 0.644 38.861 38.000 0.361 0.000 1.399 200 I HN 0.491 nan 8.210 nan 0.000 0.535 201 P HA -0.043 nan 4.420 nan 0.000 0.269 201 P C 0.694 177.896 177.300 -0.163 0.000 1.217 201 P CA -0.068 62.941 63.100 -0.150 0.000 0.783 201 P CB 0.667 32.215 31.700 -0.252 0.000 0.898 202 E N 1.412 121.542 120.200 -0.116 0.000 2.072 202 E HA -0.234 4.126 4.350 0.018 0.000 0.191 202 E C 1.373 177.815 176.600 -0.263 0.000 0.985 202 E CA 1.149 57.444 56.400 -0.174 0.000 0.801 202 E CB -0.028 29.653 29.700 -0.033 0.000 0.750 202 E HN 0.435 nan 8.360 nan 0.000 0.452 203 E N 0.166 120.298 120.200 -0.112 0.000 2.113 203 E HA -0.257 4.104 4.350 0.018 0.000 0.210 203 E C 2.095 178.465 176.600 -0.384 0.000 1.040 203 E CA 1.758 58.096 56.400 -0.104 0.000 0.847 203 E CB -0.129 29.550 29.700 -0.035 0.000 0.755 203 E HN 0.349 nan 8.360 nan 0.000 0.459 204 I N 0.589 120.948 120.570 -0.351 0.000 2.226 204 I HA -0.252 3.928 4.170 0.018 0.000 0.245 204 I C 2.387 178.261 176.117 -0.405 0.000 1.100 204 I CA 1.314 62.407 61.300 -0.345 0.000 1.374 204 I CB -0.996 36.770 38.000 -0.390 0.000 1.057 204 I HN 0.196 nan 8.210 nan 0.000 0.413 205 L N 0.224 121.176 121.223 -0.452 0.000 2.156 205 L HA -0.044 4.307 4.340 0.018 0.000 0.208 205 L C 2.660 179.173 176.870 -0.595 0.000 1.095 205 L CA 0.991 55.550 54.840 -0.468 0.000 0.770 205 L CB -1.087 40.659 42.059 -0.522 0.000 0.914 205 L HN 0.253 nan 8.230 nan 0.000 0.439 206 G N 0.694 108.869 108.800 -1.043 0.000 2.628 206 G HA2 -0.285 3.686 3.960 0.018 0.000 0.217 206 G HA3 -0.285 3.686 3.960 0.018 0.000 0.217 206 G C 1.618 175.959 174.900 -0.933 0.000 1.240 206 G CA 0.715 44.663 45.100 -1.919 0.000 0.792 206 G HN 0.153 nan 8.290 nan 0.000 0.593 207 K N 0.550 120.568 120.400 -0.636 0.000 2.097 207 K HA 0.014 4.344 4.320 0.018 0.000 0.206 207 K C 2.486 178.894 176.600 -0.319 0.000 1.049 207 K CA 0.809 56.899 56.287 -0.328 0.000 0.933 207 K CB -0.705 31.685 32.500 -0.183 0.000 0.717 207 K HN 0.515 nan 8.250 nan 0.000 0.442 208 I N 0.383 120.740 120.570 -0.355 0.000 2.179 208 I HA -0.247 3.934 4.170 0.018 0.000 0.242 208 I C 2.364 178.299 176.117 -0.304 0.000 1.088 208 I CA 1.302 62.390 61.300 -0.353 0.000 1.357 208 I CB -0.608 37.088 38.000 -0.507 0.000 1.051 208 I HN 0.094 nan 8.210 nan 0.000 0.409 209 T N 1.164 115.543 114.554 -0.291 0.000 2.708 209 T HA -0.160 4.200 4.350 0.018 0.000 0.266 209 T C 1.828 176.406 174.700 -0.203 0.000 1.037 209 T CA 1.511 63.481 62.100 -0.217 0.000 1.146 209 T CB -0.259 68.491 68.868 -0.198 0.000 0.865 209 T HN 0.178 nan 8.240 nan 0.000 0.435 210 L N 1.755 122.830 121.223 -0.248 0.000 1.956 210 L HA -0.054 4.297 4.340 0.018 0.000 0.216 210 L C 2.609 179.283 176.870 -0.326 0.000 1.073 210 L CA 2.496 57.207 54.840 -0.216 0.000 0.762 210 L CB -1.490 40.443 42.059 -0.210 0.000 0.889 210 L HN 0.243 nan 8.230 nan 0.000 0.433 211 A N -1.319 121.208 122.820 -0.489 0.000 1.884 211 A HA -0.296 4.034 4.320 0.018 0.000 0.219 211 A C 2.254 179.550 177.584 -0.481 0.000 1.197 211 A CA 3.029 54.551 52.037 -0.859 0.000 0.637 211 A CB -1.527 17.072 19.000 -0.669 0.000 0.827 211 A HN 0.614 nan 8.150 nan 0.000 0.450 212 T N -0.499 113.898 114.554 -0.263 0.000 2.759 212 T HA -0.112 4.248 4.350 0.018 0.000 0.269 212 T C 1.833 176.457 174.700 -0.127 0.000 1.042 212 T CA 1.542 63.558 62.100 -0.141 0.000 1.140 212 T CB -0.453 68.355 68.868 -0.101 0.000 0.864 212 T HN 0.179 nan 8.240 nan 0.000 0.455 213 V N 1.218 121.072 119.914 -0.100 0.000 2.283 213 V HA -0.129 4.002 4.120 0.018 0.000 0.243 213 V C 2.489 178.513 176.094 -0.117 0.000 1.039 213 V CA 1.496 63.757 62.300 -0.066 0.000 1.016 213 V CB -0.456 31.436 31.823 0.115 0.000 0.650 213 V HN 0.417 nan 8.190 nan 0.000 0.449 214 K N 0.290 120.637 120.400 -0.088 0.000 2.063 214 K HA -0.181 4.150 4.320 0.018 0.000 0.208 214 K C 2.319 178.954 176.600 0.059 0.000 1.048 214 K CA 1.561 57.854 56.287 0.009 0.000 0.928 214 K CB -0.496 32.044 32.500 0.067 0.000 0.713 214 K HN 0.468 nan 8.250 nan 0.000 0.442 215 A N 1.190 124.026 122.820 0.026 0.000 1.873 215 A HA -0.200 4.131 4.320 0.018 0.000 0.218 215 A C 2.073 179.617 177.584 -0.067 0.000 1.193 215 A CA 1.468 53.529 52.037 0.040 0.000 0.629 215 A CB -0.616 18.419 19.000 0.059 0.000 0.826 215 A HN 0.189 nan 8.150 nan 0.000 0.447 216 L N 1.145 122.245 121.223 -0.205 0.000 2.156 216 L HA -0.134 4.217 4.340 0.018 0.000 0.208 216 L C 2.315 178.836 176.870 -0.582 0.000 1.095 216 L CA 2.078 56.678 54.840 -0.400 0.000 0.770 216 L CB -0.913 40.802 42.059 -0.572 0.000 0.914 216 L HN 0.715 nan 8.230 nan 0.000 0.439 217 N N -1.093 117.295 118.700 -0.520 0.000 2.142 217 N HA -0.307 4.443 4.740 0.018 0.000 0.186 217 N C 2.042 177.538 175.510 -0.023 0.000 1.023 217 N CA 1.782 54.683 53.050 -0.249 0.000 0.852 217 N CB -0.333 38.127 38.487 -0.044 0.000 0.998 217 N HN 0.565 nan 8.380 nan 0.000 0.424 218 H N 0.081 119.096 119.070 -0.092 0.000 2.387 218 H HA 0.017 4.583 4.556 0.017 0.000 0.299 218 H C 2.107 177.383 175.328 -0.086 0.000 1.090 218 H CA 1.575 57.591 56.048 -0.053 0.000 1.332 218 H CB 0.009 29.751 29.762 -0.034 0.000 1.386 218 H HN 0.142 nan 8.280 nan 0.000 0.516 219 L N 0.324 121.548 121.223 0.003 0.000 2.083 219 L HA -0.123 4.228 4.340 0.018 0.000 0.209 219 L C 2.476 179.307 176.870 -0.066 0.000 1.083 219 L CA 1.487 56.268 54.840 -0.099 0.000 0.752 219 L CB -0.490 41.425 42.059 -0.240 0.000 0.899 219 L HN 0.165 nan 8.230 nan 0.000 0.433 220 K N 0.005 120.402 120.400 -0.004 0.000 1.973 220 K HA -0.149 4.182 4.320 0.018 0.000 0.212 220 K C 2.112 178.709 176.600 -0.004 0.000 1.047 220 K CA 1.530 57.849 56.287 0.053 0.000 0.937 220 K CB -0.248 32.364 32.500 0.187 0.000 0.721 220 K HN 0.086 nan 8.250 nan 0.000 0.440 221 E N 0.352 120.535 120.200 -0.028 0.000 2.072 221 E HA -0.087 4.274 4.350 0.018 0.000 0.191 221 E C 1.197 177.713 176.600 -0.140 0.000 0.985 221 E CA 1.244 57.607 56.400 -0.061 0.000 0.801 221 E CB -0.217 29.455 29.700 -0.047 0.000 0.750 221 E HN 0.473 nan 8.360 nan 0.000 0.452 222 N N -0.417 118.110 118.700 -0.289 0.000 2.203 222 N HA 0.163 4.914 4.740 0.018 0.000 0.207 222 N C 0.603 175.972 175.510 -0.236 0.000 1.130 222 N CA 0.029 52.858 53.050 -0.368 0.000 0.861 222 N CB 0.835 38.855 38.487 -0.777 0.000 1.005 222 N HN 0.028 nan 8.380 nan 0.000 0.507 223 L N -1.267 119.866 121.223 -0.149 0.000 3.888 223 L HA 0.295 4.645 4.340 0.018 0.000 0.369 223 L C -0.523 176.321 176.870 -0.043 0.000 1.200 223 L CA -0.434 54.364 54.840 -0.069 0.000 1.268 223 L CB 0.233 42.267 42.059 -0.040 0.000 1.573 223 L HN -0.241 nan 8.230 nan 0.000 0.632 224 K N 1.889 122.261 120.400 -0.045 0.000 3.150 224 K HA -0.117 4.214 4.320 0.018 0.000 0.267 224 K C -0.505 176.093 176.600 -0.003 0.000 1.028 224 K CA 0.994 57.271 56.287 -0.017 0.000 0.753 224 K CB -2.321 30.171 32.500 -0.012 0.000 1.288 224 K HN 0.687 nan 8.250 nan 0.000 0.473 225 I N -0.996 119.570 120.570 -0.007 0.000 2.619 225 I HA 0.505 4.686 4.170 0.018 0.000 0.292 225 I C 0.503 176.637 176.117 0.029 0.000 1.100 225 I CA -1.545 59.761 61.300 0.011 0.000 1.043 225 I CB 2.198 40.198 38.000 -0.001 0.000 1.239 225 I HN -0.072 nan 8.210 nan 0.000 0.420 226 I N 1.694 122.308 120.570 0.074 0.000 2.385 226 I HA 0.309 4.490 4.170 0.018 0.000 0.294 226 I C 1.106 177.318 176.117 0.158 0.000 0.988 226 I CA -0.151 61.231 61.300 0.137 0.000 1.265 226 I CB 1.013 39.101 38.000 0.147 0.000 1.388 226 I HN 0.805 nan 8.210 nan 0.000 0.480 227 H N 6.733 125.865 119.070 0.103 0.000 2.265 227 H HA -0.186 4.381 4.556 0.017 0.000 0.295 227 H C 1.248 176.674 175.328 0.164 0.000 1.084 227 H CA 2.888 59.023 56.048 0.146 0.000 1.261 227 H CB 0.312 30.157 29.762 0.138 0.000 1.360 227 H HN 0.849 nan 8.280 nan 0.000 0.487 228 R N -0.263 120.473 120.500 0.393 0.000 3.584 228 R HA -0.176 4.175 4.340 0.018 0.000 0.488 228 R C -0.776 175.704 176.300 0.300 0.000 0.869 228 R CA 1.222 57.485 56.100 0.273 0.000 1.325 228 R CB -1.439 28.962 30.300 0.168 0.000 2.015 228 R HN 0.505 nan 8.270 nan 0.000 0.489 229 D N -0.266 120.425 120.400 0.485 0.000 3.285 229 D HA 0.214 4.864 4.640 0.018 0.000 0.314 229 D C -0.776 175.510 176.300 -0.024 0.000 1.601 229 D CA -0.358 53.788 54.000 0.243 0.000 0.772 229 D CB 0.263 41.211 40.800 0.246 0.000 1.312 229 D HN 0.161 nan 8.370 nan 0.000 0.550 230 I N 2.301 122.744 120.570 -0.212 0.000 2.683 230 I HA 0.120 4.300 4.170 0.018 0.000 0.286 230 I C 0.543 176.491 176.117 -0.281 0.000 1.175 230 I CA 1.069 62.166 61.300 -0.337 0.000 1.429 230 I CB 0.207 38.093 38.000 -0.191 0.000 1.371 230 I HN 0.090 nan 8.210 nan 0.000 0.569 231 K N 5.269 125.484 120.400 -0.308 0.000 2.658 231 K HA 0.389 4.720 4.320 0.018 0.000 0.293 231 K C -2.858 173.648 176.600 -0.156 0.000 1.026 231 K CA -1.478 54.574 56.287 -0.392 0.000 0.871 231 K CB 0.711 32.491 32.500 -1.199 0.000 1.524 231 K HN -0.047 nan 8.250 nan 0.000 0.400 232 P HA -0.221 nan 4.420 nan 0.000 0.216 232 P C 1.574 178.949 177.300 0.125 0.000 1.150 232 P CA 1.779 64.951 63.100 0.121 0.000 0.837 232 P CB 0.085 31.916 31.700 0.217 0.000 0.786 233 S N -0.955 114.759 115.700 0.024 0.000 2.419 233 S HA -0.138 4.343 4.470 0.018 0.000 0.235 233 S C 1.469 176.060 174.600 -0.014 0.000 1.019 233 S CA 1.226 59.428 58.200 0.003 0.000 0.982 233 S CB -1.048 62.108 63.200 -0.073 0.000 0.789 233 S HN 0.018 nan 8.310 nan 0.000 0.490 234 N N 1.039 119.718 118.700 -0.035 0.000 2.279 234 N HA 0.372 5.122 4.740 0.018 0.000 0.226 234 N C -0.960 174.595 175.510 0.075 0.000 1.126 234 N CA 0.086 53.147 53.050 0.019 0.000 0.846 234 N CB 0.387 38.896 38.487 0.037 0.000 1.050 234 N HN 0.525 nan 8.380 nan 0.000 0.502 235 I N 1.329 121.959 120.570 0.100 0.000 2.476 235 I HA 0.299 4.480 4.170 0.018 0.000 0.281 235 I C -0.263 175.977 176.117 0.205 0.000 1.040 235 I CA -0.523 60.876 61.300 0.165 0.000 1.094 235 I CB 1.263 39.371 38.000 0.181 0.000 1.219 235 I HN -0.304 nan 8.210 nan 0.000 0.450 236 L N 6.364 127.648 121.223 0.102 0.000 2.397 236 L HA 0.763 5.113 4.340 0.018 0.000 0.266 236 L C -0.288 176.554 176.870 -0.046 0.000 1.040 236 L CA -1.025 53.804 54.840 -0.018 0.000 0.800 236 L CB 1.320 43.350 42.059 -0.047 0.000 1.324 236 L HN 0.490 nan 8.230 nan 0.000 0.469 237 L N -1.332 119.791 121.223 -0.167 0.000 2.671 237 L HA 0.808 5.158 4.340 0.018 0.000 0.259 237 L C -2.164 174.626 176.870 -0.134 0.000 1.021 237 L CA -0.942 53.799 54.840 -0.165 0.000 0.871 237 L CB 2.210 44.024 42.059 -0.408 0.000 1.472 237 L HN 0.651 nan 8.230 nan 0.000 0.410 238 D N -1.572 118.779 120.400 -0.081 0.000 2.602 238 D HA 0.362 5.013 4.640 0.018 0.000 0.236 238 D C -0.012 176.266 176.300 -0.037 0.000 1.209 238 D CA -0.924 53.038 54.000 -0.062 0.000 0.831 238 D CB 1.583 42.353 40.800 -0.050 0.000 1.478 238 D HN 0.588 nan 8.370 nan 0.000 0.438 239 R N 0.096 120.576 120.500 -0.033 0.000 2.495 239 R HA -0.062 4.288 4.340 0.018 0.000 0.229 239 R C 0.421 176.721 176.300 -0.001 0.000 1.179 239 R CA 0.780 56.869 56.100 -0.018 0.000 1.105 239 R CB -0.347 29.940 30.300 -0.022 0.000 0.809 239 R HN 0.317 nan 8.270 nan 0.000 0.495 240 S N -1.114 114.588 115.700 0.004 0.000 2.701 240 S HA 0.187 4.668 4.470 0.018 0.000 0.242 240 S C 0.599 175.220 174.600 0.034 0.000 1.025 240 S CA 0.398 58.609 58.200 0.018 0.000 1.016 240 S CB 1.316 64.523 63.200 0.011 0.000 0.977 240 S HN 0.598 nan 8.310 nan 0.000 0.546 241 G N 2.928 111.750 108.800 0.036 0.000 2.295 241 G HA2 -0.216 3.755 3.960 0.018 0.000 0.287 241 G HA3 -0.216 3.755 3.960 0.018 0.000 0.287 241 G C -0.418 174.525 174.900 0.071 0.000 1.055 241 G CA -0.241 44.895 45.100 0.060 0.000 0.922 241 G HN 0.449 nan 8.290 nan 0.000 0.503 242 N N -0.044 118.690 118.700 0.056 0.000 2.444 242 N HA 0.467 5.218 4.740 0.018 0.000 0.271 242 N C 0.579 176.154 175.510 0.108 0.000 1.069 242 N CA -0.024 53.077 53.050 0.085 0.000 0.965 242 N CB 0.996 39.513 38.487 0.049 0.000 1.092 242 N HN 0.393 nan 8.380 nan 0.000 0.476 243 I N 1.785 122.459 120.570 0.173 0.000 2.339 243 I HA 0.365 4.546 4.170 0.018 0.000 0.290 243 I C 0.162 176.402 176.117 0.204 0.000 0.994 243 I CA -0.437 60.968 61.300 0.176 0.000 1.191 243 I CB 0.989 39.072 38.000 0.138 0.000 1.343 243 I HN 0.111 nan 8.210 nan 0.000 0.458 244 K N 5.915 126.414 120.400 0.165 0.000 2.535 244 K HA 0.574 4.905 4.320 0.018 0.000 0.251 244 K C -1.461 175.238 176.600 0.166 0.000 0.942 244 K CA -0.801 55.588 56.287 0.170 0.000 0.798 244 K CB 2.732 35.292 32.500 0.099 0.000 1.267 244 K HN 0.269 nan 8.250 nan 0.000 0.434 245 L N 1.728 123.093 121.223 0.237 0.000 2.400 245 L HA 0.590 4.941 4.340 0.018 0.000 0.264 245 L C 0.107 177.208 176.870 0.385 0.000 1.061 245 L CA -0.300 54.723 54.840 0.305 0.000 0.799 245 L CB 1.152 43.432 42.059 0.370 0.000 1.240 245 L HN 0.934 nan 8.230 nan 0.000 0.461 246 C N -2.291 117.242 119.300 0.388 0.000 3.306 246 C HA 0.505 4.975 4.460 0.018 0.000 0.335 246 C C -0.428 174.603 174.990 0.068 0.000 1.382 246 C CA -0.753 58.315 59.018 0.083 0.000 1.254 246 C CB 1.552 29.266 27.740 -0.044 0.000 1.555 246 C HN 0.945 nan 8.230 nan 0.000 0.463 247 D N -0.132 120.147 120.400 -0.202 0.000 3.090 247 D HA -0.159 4.492 4.640 0.018 0.000 0.215 247 D C -0.353 175.822 176.300 -0.208 0.000 1.140 247 D CA 1.710 55.637 54.000 -0.121 0.000 0.937 247 D CB -1.241 39.569 40.800 0.017 0.000 1.108 247 D HN 0.911 nan 8.370 nan 0.000 0.420 248 F N -0.258 119.505 119.950 -0.312 0.000 2.411 248 F HA 0.586 5.124 4.527 0.017 0.000 0.355 248 F C 1.215 176.883 175.800 -0.221 0.000 1.117 248 F CA 0.315 57.974 58.000 -0.568 0.000 1.139 248 F CB 1.466 40.022 39.000 -0.740 0.000 1.120 248 F HN 0.070 nan 8.300 nan 0.000 0.493 249 G N 3.665 112.491 108.800 0.043 0.000 2.433 249 G HA2 -0.241 3.729 3.960 0.018 0.000 0.211 249 G HA3 -0.241 3.729 3.960 0.018 0.000 0.211 249 G C 0.664 175.574 174.900 0.016 0.000 1.214 249 G CA -0.142 44.989 45.100 0.050 0.000 1.271 249 G HN 0.661 nan 8.290 nan 0.000 0.503 250 I N 2.218 122.787 120.570 -0.002 0.000 2.151 250 I HA -0.096 4.085 4.170 0.018 0.000 0.243 250 I C 1.718 177.860 176.117 0.043 0.000 1.080 250 I CA 1.446 62.778 61.300 0.054 0.000 1.339 250 I CB -0.627 37.420 38.000 0.078 0.000 1.039 250 I HN 0.311 nan 8.210 nan 0.000 0.409 251 S N 1.826 117.530 115.700 0.007 0.000 4.176 251 S HA -0.109 4.372 4.470 0.018 0.000 0.501 251 S C 1.261 175.877 174.600 0.026 0.000 0.996 251 S CA 0.311 58.517 58.200 0.011 0.000 1.361 251 S CB -0.751 62.451 63.200 0.003 0.000 0.860 251 S HN 0.572 nan 8.310 nan 0.000 0.534 252 G N 3.517 112.331 108.800 0.024 0.000 3.268 252 G HA2 0.180 4.150 3.960 0.018 0.000 0.295 252 G HA3 0.180 4.150 3.960 0.018 0.000 0.295 252 G C 0.238 175.144 174.900 0.010 0.000 0.916 252 G CA 1.482 46.596 45.100 0.024 0.000 0.901 252 G HN 1.232 nan 8.290 nan 0.000 1.124 285 D N -1.882 118.539 120.400 0.036 0.000 2.842 285 D HA 0.298 4.949 4.640 0.018 0.000 0.248 285 D C 0.435 176.760 176.300 0.042 0.000 1.140 285 D CA 0.264 54.279 54.000 0.025 0.000 0.728 285 D CB 1.573 42.375 40.800 0.003 0.000 1.595 285 D HN 0.159 nan 8.370 nan 0.000 0.450 286 V N 2.979 122.899 119.914 0.011 0.000 2.594 286 V HA -0.162 3.968 4.120 0.018 0.000 0.253 286 V C 2.198 178.235 176.094 -0.094 0.000 1.069 286 V CA 1.946 64.228 62.300 -0.030 0.000 1.082 286 V CB -0.307 31.413 31.823 -0.173 0.000 0.680 286 V HN 0.472 nan 8.190 nan 0.000 0.469 287 R N 0.381 120.840 120.500 -0.068 0.000 2.062 287 R HA -0.056 4.295 4.340 0.018 0.000 0.226 287 R C 2.322 178.663 176.300 0.069 0.000 1.125 287 R CA 1.369 57.446 56.100 -0.040 0.000 0.966 287 R CB -0.722 29.553 30.300 -0.041 0.000 0.861 287 R HN 0.623 nan 8.270 nan 0.000 0.433 288 S N 0.828 116.567 115.700 0.065 0.000 2.626 288 S HA -0.119 4.361 4.470 0.018 0.000 0.245 288 S C 0.403 175.131 174.600 0.215 0.000 0.973 288 S CA 1.511 59.772 58.200 0.101 0.000 0.959 288 S CB -0.106 63.120 63.200 0.043 0.000 0.762 288 S HN 0.213 nan 8.310 nan 0.000 0.539 289 D N -0.391 120.137 120.400 0.213 0.000 2.457 289 D HA 0.226 4.877 4.640 0.018 0.000 0.254 289 D C 1.620 178.070 176.300 0.250 0.000 1.097 289 D CA 0.048 54.197 54.000 0.248 0.000 0.870 289 D CB 0.098 41.052 40.800 0.256 0.000 1.253 289 D HN 0.248 nan 8.370 nan 0.000 0.500 290 V N 1.245 121.275 119.914 0.193 0.000 2.626 290 V HA -0.144 3.987 4.120 0.018 0.000 0.252 290 V C 1.867 178.042 176.094 0.136 0.000 1.067 290 V CA 1.079 63.467 62.300 0.147 0.000 1.081 290 V CB -0.297 31.529 31.823 0.006 0.000 0.686 290 V HN 0.435 nan 8.190 nan 0.000 0.468 291 W N 0.917 122.231 121.300 0.023 0.000 2.348 291 W HA -0.234 4.436 4.660 0.017 0.000 0.324 291 W C 2.532 179.094 176.519 0.071 0.000 1.209 291 W CA 2.078 59.437 57.345 0.022 0.000 1.275 291 W CB -0.615 28.859 29.460 0.023 0.000 1.175 291 W HN 0.266 nan 8.180 nan 0.000 0.461 292 S N 1.357 117.251 115.700 0.323 0.000 2.420 292 S HA -0.258 4.223 4.470 0.018 0.000 0.237 292 S C 1.677 176.366 174.600 0.149 0.000 1.023 292 S CA 1.617 59.997 58.200 0.300 0.000 0.991 292 S CB -0.756 62.679 63.200 0.392 0.000 0.792 292 S HN 0.347 nan 8.310 nan 0.000 0.488 293 L N 1.498 122.780 121.223 0.098 0.000 2.191 293 L HA 0.023 4.374 4.340 0.018 0.000 0.212 293 L C 1.990 178.861 176.870 0.002 0.000 1.103 293 L CA 1.822 56.704 54.840 0.070 0.000 0.769 293 L CB -0.847 41.284 42.059 0.119 0.000 0.908 293 L HN 0.271 nan 8.230 nan 0.000 0.438 294 G N -0.724 107.991 108.800 -0.142 0.000 2.459 294 G HA2 -0.046 3.924 3.960 0.018 0.000 0.213 294 G HA3 -0.046 3.924 3.960 0.018 0.000 0.213 294 G C 1.427 176.146 174.900 -0.302 0.000 1.155 294 G CA 0.471 45.414 45.100 -0.262 0.000 0.811 294 G HN 0.284 nan 8.290 nan 0.000 0.534 295 I N 2.028 122.363 120.570 -0.392 0.000 2.194 295 I HA -0.174 4.007 4.170 0.018 0.000 0.246 295 I C 2.793 178.932 176.117 0.038 0.000 1.093 295 I CA 1.551 62.703 61.300 -0.247 0.000 1.355 295 I CB -1.586 36.316 38.000 -0.163 0.000 1.046 295 I HN 0.085 nan 8.210 nan 0.000 0.413 296 T N 1.469 116.115 114.554 0.153 0.000 2.701 296 T HA -0.088 4.272 4.350 0.018 0.000 0.263 296 T C 2.020 176.753 174.700 0.054 0.000 1.040 296 T CA 0.884 63.104 62.100 0.199 0.000 1.147 296 T CB -0.209 68.754 68.868 0.160 0.000 0.865 296 T HN 0.051 nan 8.240 nan 0.000 0.426 297 L N 0.269 121.499 121.223 0.011 0.000 2.042 297 L HA -0.063 4.288 4.340 0.018 0.000 0.210 297 L C 2.080 178.943 176.870 -0.011 0.000 1.076 297 L CA 1.637 56.471 54.840 -0.010 0.000 0.749 297 L CB -1.487 40.549 42.059 -0.038 0.000 0.893 297 L HN 0.320 nan 8.230 nan 0.000 0.432 298 Y N 1.087 121.279 120.300 -0.179 0.000 1.993 298 Y HA -0.344 4.217 4.550 0.018 0.000 0.267 298 Y C 2.836 178.661 175.900 -0.125 0.000 1.155 298 Y CA 2.421 60.411 58.100 -0.183 0.000 1.105 298 Y CB -0.351 37.967 38.460 -0.237 0.000 0.960 298 Y HN 0.291 nan 8.280 nan 0.000 0.486 299 E N -0.130 120.066 120.200 -0.008 0.000 2.086 299 E HA -0.267 4.094 4.350 0.018 0.000 0.200 299 E C 2.163 178.501 176.600 -0.438 0.000 1.012 299 E CA 1.976 58.257 56.400 -0.198 0.000 0.812 299 E CB -0.441 29.177 29.700 -0.137 0.000 0.743 299 E HN 0.583 nan 8.360 nan 0.000 0.453 300 L N -0.230 120.797 121.223 -0.328 0.000 2.191 300 L HA -0.155 4.196 4.340 0.018 0.000 0.212 300 L C 2.436 179.333 176.870 0.045 0.000 1.103 300 L CA 0.939 55.664 54.840 -0.193 0.000 0.769 300 L CB -0.339 41.656 42.059 -0.107 0.000 0.908 300 L HN 0.200 nan 8.230 nan 0.000 0.438 301 A N -0.476 122.366 122.820 0.037 0.000 2.044 301 A HA -0.050 4.281 4.320 0.018 0.000 0.213 301 A C 2.229 180.046 177.584 0.387 0.000 1.169 301 A CA 1.339 53.536 52.037 0.268 0.000 0.724 301 A CB -0.293 18.831 19.000 0.207 0.000 0.840 301 A HN 0.447 nan 8.150 nan 0.000 0.463 302 T N -5.991 108.605 114.554 0.070 0.000 2.971 302 T HA 0.412 4.773 4.350 0.018 0.000 0.252 302 T C 1.398 175.988 174.700 -0.183 0.000 1.022 302 T CA 1.165 63.272 62.100 0.011 0.000 0.980 302 T CB 0.279 68.949 68.868 -0.329 0.000 1.044 302 T HN 1.618 nan 8.240 nan 0.000 0.501 303 G N 2.687 111.154 108.800 -0.555 0.000 2.148 303 G HA2 -0.275 3.696 3.960 0.018 0.000 0.254 303 G HA3 -0.275 3.696 3.960 0.018 0.000 0.254 303 G C 0.061 174.861 174.900 -0.167 0.000 0.981 303 G CA 0.253 44.829 45.100 -0.872 0.000 0.670 303 G HN 1.033 nan 8.290 nan 0.000 0.528 304 R N -1.168 119.264 120.500 -0.112 0.000 2.512 304 R HA 0.539 4.890 4.340 0.018 0.000 0.291 304 R C -0.435 175.950 176.300 0.142 0.000 1.097 304 R CA -1.300 54.832 56.100 0.054 0.000 0.940 304 R CB 0.522 30.855 30.300 0.054 0.000 1.198 304 R HN 0.359 nan 8.270 nan 0.000 0.429 305 F N 5.896 125.861 119.950 0.026 0.000 2.590 305 F HA 0.161 4.697 4.527 0.016 0.000 0.389 305 F C -1.768 174.037 175.800 0.007 0.000 1.049 305 F CA -0.902 57.066 58.000 -0.054 0.000 1.199 305 F CB 0.711 39.601 39.000 -0.184 0.000 1.058 305 F HN 0.470 nan 8.300 nan 0.000 0.556 306 P HA 0.052 nan 4.420 nan 0.000 0.279 306 P C -1.331 175.476 177.300 -0.823 0.000 1.239 306 P CA -0.075 62.722 63.100 -0.505 0.000 0.789 306 P CB 0.369 31.646 31.700 -0.705 0.000 0.933 307 Y N 3.641 123.692 120.300 -0.415 0.000 2.620 307 Y HA 0.366 4.924 4.550 0.014 0.000 0.330 307 Y C -0.799 174.947 175.900 -0.258 0.000 1.186 307 Y CA 1.420 59.380 58.100 -0.234 0.000 1.467 307 Y CB -0.429 37.991 38.460 -0.068 0.000 1.262 307 Y HN 0.529 nan 8.280 nan 0.000 0.550 308 P HA 0.436 nan 4.420 nan 0.000 0.305 308 P C -0.823 176.617 177.300 0.232 0.000 0.566 308 P CA 0.890 64.034 63.100 0.075 0.000 0.443 308 P CB 0.164 31.798 31.700 -0.110 0.000 1.173 309 K N -4.096 116.481 120.400 0.294 0.000 2.864 309 K HA 0.524 4.855 4.320 0.018 0.000 0.192 309 K C 0.894 177.627 176.600 0.222 0.000 1.576 309 K CA 1.131 57.536 56.287 0.197 0.000 1.283 309 K CB -0.369 32.230 32.500 0.165 0.000 1.778 309 K HN 0.786 nan 8.250 nan 0.000 0.611 319 Q N 2.803 122.653 119.800 0.082 0.000 2.307 319 Q HA 0.600 4.950 4.340 0.018 0.000 0.259 319 Q C 0.350 176.389 176.000 0.064 0.000 0.998 319 Q CA -0.007 55.845 55.803 0.081 0.000 0.923 319 Q CB 0.939 29.748 28.738 0.119 0.000 1.196 319 Q HN 0.865 nan 8.270 nan 0.000 0.416 320 V N 1.839 121.779 119.914 0.044 0.000 2.607 320 V HA 0.788 4.919 4.120 0.018 0.000 0.289 320 V C 0.049 176.157 176.094 0.023 0.000 1.053 320 V CA -0.236 62.080 62.300 0.026 0.000 0.996 320 V CB 1.141 32.972 31.823 0.013 0.000 0.995 320 V HN 0.607 nan 8.190 nan 0.000 0.476 321 V N 2.722 122.642 119.914 0.010 0.000 3.040 321 V HA 0.984 5.115 4.120 0.018 0.000 0.312 321 V C 0.174 176.255 176.094 -0.021 0.000 1.115 321 V CA -0.140 62.161 62.300 0.002 0.000 0.998 321 V CB 1.536 33.366 31.823 0.012 0.000 1.042 321 V HN 1.414 nan 8.190 nan 0.000 0.433 322 K N 1.817 122.204 120.400 -0.022 0.000 2.585 322 K HA 0.690 5.021 4.320 0.018 0.000 0.210 322 K C 0.689 177.271 176.600 -0.029 0.000 1.294 322 K CA 0.902 57.168 56.287 -0.034 0.000 1.025 322 K CB 0.373 32.855 32.500 -0.030 0.000 1.076 322 K HN 2.181 nan 8.250 nan 0.000 0.613 323 G N 0.644 109.432 108.800 -0.020 0.000 2.516 323 G HA2 0.371 4.342 3.960 0.018 0.000 0.276 323 G HA3 0.371 4.342 3.960 0.018 0.000 0.276 323 G C -0.633 174.259 174.900 -0.013 0.000 1.390 323 G CA -0.062 45.027 45.100 -0.018 0.000 1.050 323 G HN 0.396 nan 8.290 nan 0.000 0.519 324 D N 1.357 121.748 120.400 -0.015 0.000 2.488 324 D HA 0.230 4.881 4.640 0.018 0.000 0.238 324 D C -1.675 174.623 176.300 -0.002 0.000 1.138 324 D CA 0.054 54.047 54.000 -0.012 0.000 0.873 324 D CB 0.546 41.332 40.800 -0.023 0.000 1.183 324 D HN 0.113 nan 8.370 nan 0.000 0.458 325 P HA 0.095 nan 4.420 nan 0.000 0.267 325 P C -2.430 174.815 177.300 -0.091 0.000 1.205 325 P CA -1.036 62.103 63.100 0.066 0.000 0.765 325 P CB -0.033 31.739 31.700 0.120 0.000 0.828 326 P HA 0.193 nan 4.420 nan 0.000 0.271 326 P C -0.538 176.559 177.300 -0.339 0.000 1.233 326 P CA 0.312 63.203 63.100 -0.347 0.000 0.789 326 P CB 0.251 31.550 31.700 -0.670 0.000 0.951 327 Q N 1.025 120.685 119.800 -0.233 0.000 2.309 327 Q HA 0.397 4.748 4.340 0.018 0.000 0.254 327 Q C -0.735 175.289 176.000 0.040 0.000 0.938 327 Q CA -0.833 54.899 55.803 -0.118 0.000 0.789 327 Q CB 0.664 29.357 28.738 -0.074 0.000 1.313 327 Q HN 0.462 nan 8.270 nan 0.000 0.438 328 L N 2.250 123.510 121.223 0.063 0.000 2.615 328 L HA 0.427 4.778 4.340 0.018 0.000 0.284 328 L C -0.069 176.811 176.870 0.018 0.000 1.237 328 L CA 1.292 56.165 54.840 0.055 0.000 0.905 328 L CB 0.705 42.607 42.059 -0.262 0.000 1.149 328 L HN 0.811 nan 8.230 nan 0.000 0.499 329 S N 3.072 118.835 115.700 0.106 0.000 2.533 329 S HA 0.438 4.918 4.470 0.018 0.000 0.271 329 S C -0.795 173.930 174.600 0.209 0.000 1.143 329 S CA -1.210 57.059 58.200 0.116 0.000 0.891 329 S CB 1.261 64.511 63.200 0.084 0.000 1.105 329 S HN 0.557 nan 8.310 nan 0.000 0.468 330 N N 1.912 120.732 118.700 0.201 0.000 2.232 330 N HA 0.171 4.921 4.740 0.018 0.000 0.251 330 N C -0.075 175.490 175.510 0.092 0.000 1.242 330 N CA 0.659 53.803 53.050 0.157 0.000 0.837 330 N CB 0.483 39.033 38.487 0.105 0.000 1.079 330 N HN 0.659 nan 8.380 nan 0.000 0.461 331 S N -0.296 115.431 115.700 0.043 0.000 2.720 331 S HA 0.211 4.691 4.470 0.018 0.000 0.287 331 S C 0.934 175.532 174.600 -0.003 0.000 1.168 331 S CA -0.733 57.484 58.200 0.029 0.000 0.832 331 S CB 1.117 64.341 63.200 0.040 0.000 1.166 331 S HN 0.634 nan 8.310 nan 0.000 0.493 332 E N 0.442 120.644 120.200 0.003 0.000 2.058 332 E HA -0.217 4.144 4.350 0.018 0.000 0.194 332 E C 1.163 177.748 176.600 -0.025 0.000 0.997 332 E CA 1.992 58.389 56.400 -0.005 0.000 0.801 332 E CB -0.149 29.554 29.700 0.005 0.000 0.746 332 E HN 0.626 nan 8.360 nan 0.000 0.450 333 E N -0.086 120.095 120.200 -0.031 0.000 2.028 333 E HA -0.059 4.302 4.350 0.018 0.000 0.190 333 E C 0.537 177.065 176.600 -0.120 0.000 0.984 333 E CA 0.882 57.250 56.400 -0.053 0.000 0.800 333 E CB 0.167 29.855 29.700 -0.020 0.000 0.758 333 E HN -0.104 nan 8.360 nan 0.000 0.448 334 R N 0.510 120.896 120.500 -0.189 0.000 2.483 334 R HA 0.236 4.586 4.340 0.018 0.000 0.303 334 R C -1.631 174.401 176.300 -0.447 0.000 0.987 334 R CA -0.217 55.636 56.100 -0.411 0.000 0.881 334 R CB 1.082 31.005 30.300 -0.628 0.000 1.177 334 R HN -0.155 nan 8.270 nan 0.000 0.451 335 E N 4.382 124.388 120.200 -0.323 0.000 1.963 335 E HA 0.222 4.582 4.350 0.018 0.000 0.274 335 E C -0.977 175.560 176.600 -0.105 0.000 1.061 335 E CA -0.255 56.051 56.400 -0.157 0.000 0.847 335 E CB 0.222 29.884 29.700 -0.064 0.000 1.083 335 E HN 0.333 nan 8.360 nan 0.000 0.402 336 F N 1.575 121.573 119.950 0.080 0.000 2.375 336 F HA 0.215 4.753 4.527 0.017 0.000 0.333 336 F C 1.065 176.944 175.800 0.131 0.000 1.104 336 F CA -0.714 57.367 58.000 0.135 0.000 1.149 336 F CB 1.318 40.422 39.000 0.174 0.000 1.190 336 F HN 0.261 nan 8.300 nan 0.000 0.533 337 S N 3.902 119.852 115.700 0.417 0.000 2.601 337 S HA 0.346 4.826 4.470 0.018 0.000 0.271 337 S C -1.699 173.050 174.600 0.249 0.000 1.305 337 S CA -1.185 57.184 58.200 0.281 0.000 1.022 337 S CB 1.497 64.871 63.200 0.289 0.000 0.940 337 S HN 0.415 nan 8.310 nan 0.000 0.525 338 P HA -0.096 nan 4.420 nan 0.000 0.214 338 P C 1.786 179.163 177.300 0.129 0.000 1.162 338 P CA 1.610 64.789 63.100 0.133 0.000 0.879 338 P CB -0.382 31.384 31.700 0.110 0.000 0.786 339 S N -0.946 114.874 115.700 0.200 0.000 2.372 339 S HA -0.233 4.248 4.470 0.018 0.000 0.227 339 S C 1.866 176.542 174.600 0.126 0.000 1.044 339 S CA 1.414 59.783 58.200 0.281 0.000 1.050 339 S CB -1.258 62.194 63.200 0.421 0.000 0.901 339 S HN 0.043 nan 8.310 nan 0.000 0.447 340 F N 1.699 121.532 119.950 -0.195 0.000 2.171 340 F HA 0.094 4.632 4.527 0.018 0.000 0.300 340 F C 1.755 177.245 175.800 -0.516 0.000 1.090 340 F CA 1.213 58.716 58.000 -0.828 0.000 1.293 340 F CB -0.453 38.134 39.000 -0.689 0.000 1.013 340 F HN 0.255 nan 8.300 nan 0.000 0.486 341 I N 0.159 120.488 120.570 -0.401 0.000 2.493 341 I HA -0.286 3.895 4.170 0.018 0.000 0.254 341 I C 2.418 178.366 176.117 -0.282 0.000 1.160 341 I CA 1.308 62.365 61.300 -0.404 0.000 1.445 341 I CB -0.745 37.168 38.000 -0.145 0.000 1.086 341 I HN 0.308 nan 8.210 nan 0.000 0.433 342 N N 1.111 119.729 118.700 -0.137 0.000 2.083 342 N HA -0.226 4.524 4.740 0.018 0.000 0.190 342 N C 2.168 177.671 175.510 -0.011 0.000 1.047 342 N CA 1.145 54.197 53.050 0.002 0.000 0.845 342 N CB -0.153 38.444 38.487 0.183 0.000 1.025 342 N HN 0.193 nan 8.380 nan 0.000 0.428 343 F N 1.769 121.562 119.950 -0.262 0.000 2.111 343 F HA -0.277 4.261 4.527 0.017 0.000 0.300 343 F C 2.076 177.633 175.800 -0.404 0.000 1.088 343 F CA 1.477 59.173 58.000 -0.506 0.000 1.243 343 F CB -0.107 38.382 39.000 -0.852 0.000 0.996 343 F HN -0.081 nan 8.300 nan 0.000 0.483 344 V N -0.200 119.557 119.914 -0.261 0.000 2.488 344 V HA -0.237 3.894 4.120 0.018 0.000 0.246 344 V C 1.615 177.538 176.094 -0.285 0.000 1.046 344 V CA 2.238 64.349 62.300 -0.315 0.000 1.053 344 V CB -0.781 30.691 31.823 -0.586 0.000 0.679 344 V HN 0.343 nan 8.190 nan 0.000 0.458 345 N N -0.053 118.496 118.700 -0.252 0.000 2.290 345 N HA -0.039 4.712 4.740 0.018 0.000 0.179 345 N C 1.577 176.995 175.510 -0.153 0.000 1.016 345 N CA 0.559 53.492 53.050 -0.196 0.000 0.871 345 N CB -0.143 38.254 38.487 -0.149 0.000 0.987 345 N HN 0.249 nan 8.380 nan 0.000 0.431 346 L N 1.583 122.723 121.223 -0.139 0.000 1.981 346 L HA -0.345 4.006 4.340 0.018 0.000 0.237 346 L C 1.791 178.566 176.870 -0.158 0.000 1.095 346 L CA 1.774 56.535 54.840 -0.133 0.000 0.820 346 L CB -1.131 40.838 42.059 -0.150 0.000 0.914 346 L HN 0.309 nan 8.230 nan 0.000 0.442 347 C N -0.608 118.546 119.300 -0.243 0.000 2.391 347 C HA -0.228 4.243 4.460 0.018 0.000 0.276 347 C C 2.444 177.348 174.990 -0.143 0.000 1.191 347 C CA 0.845 59.754 59.018 -0.183 0.000 1.808 347 C CB -1.473 26.149 27.740 -0.196 0.000 2.095 347 C HN 0.542 nan 8.230 nan 0.000 0.478 348 L N 0.994 122.072 121.223 -0.241 0.000 2.718 348 L HA 0.041 4.392 4.340 0.018 0.000 0.242 348 L C 0.522 177.401 176.870 0.016 0.000 1.203 348 L CA 0.000 54.639 54.840 -0.336 0.000 1.011 348 L CB -0.753 41.016 42.059 -0.483 0.000 1.250 348 L HN 0.314 nan 8.230 nan 0.000 0.437 349 T N -0.288 114.325 114.554 0.098 0.000 2.754 349 T HA -0.033 4.328 4.350 0.018 0.000 0.282 349 T C 1.220 176.048 174.700 0.214 0.000 0.923 349 T CA -0.062 62.106 62.100 0.114 0.000 1.164 349 T CB 1.169 70.068 68.868 0.051 0.000 0.873 349 T HN 0.141 nan 8.240 nan 0.000 0.537 350 K N 3.049 123.554 120.400 0.174 0.000 2.103 350 K HA -0.131 4.200 4.320 0.018 0.000 0.207 350 K C 0.790 177.381 176.600 -0.015 0.000 1.048 350 K CA 1.047 57.390 56.287 0.093 0.000 0.930 350 K CB -0.172 32.355 32.500 0.046 0.000 0.716 350 K HN 0.623 nan 8.250 nan 0.000 0.444 351 D N 0.583 120.984 120.400 0.002 0.000 2.367 351 D HA -0.026 4.624 4.640 0.018 0.000 0.255 351 D C 0.866 177.153 176.300 -0.022 0.000 1.300 351 D CA 0.062 54.049 54.000 -0.022 0.000 0.959 351 D CB 0.611 41.402 40.800 -0.015 0.000 1.064 351 D HN 0.241 nan 8.370 nan 0.000 0.509 352 E N 2.783 122.954 120.200 -0.049 0.000 2.132 352 E HA -0.396 3.964 4.350 0.018 0.000 0.218 352 E C 1.649 178.229 176.600 -0.032 0.000 1.058 352 E CA 2.619 58.990 56.400 -0.048 0.000 0.882 352 E CB -0.677 28.984 29.700 -0.065 0.000 0.774 352 E HN 0.438 nan 8.360 nan 0.000 0.467 353 S N -0.679 115.002 115.700 -0.032 0.000 2.400 353 S HA -0.205 4.276 4.470 0.018 0.000 0.232 353 S C 1.950 176.534 174.600 -0.026 0.000 1.025 353 S CA 1.606 59.789 58.200 -0.028 0.000 0.993 353 S CB -0.282 62.903 63.200 -0.026 0.000 0.808 353 S HN 0.361 nan 8.310 nan 0.000 0.478 354 K N 0.314 120.701 120.400 -0.021 0.000 2.352 354 K HA 0.200 4.531 4.320 0.018 0.000 0.194 354 K C 0.933 177.519 176.600 -0.022 0.000 1.038 354 K CA -0.268 56.006 56.287 -0.021 0.000 1.023 354 K CB 0.146 32.636 32.500 -0.017 0.000 0.840 354 K HN 0.326 nan 8.250 nan 0.000 0.519 355 R N 2.895 123.387 120.500 -0.015 0.000 2.421 355 R HA 0.059 4.409 4.340 0.018 0.000 0.305 355 R C -2.443 173.829 176.300 -0.047 0.000 1.039 355 R CA -1.382 54.710 56.100 -0.014 0.000 1.003 355 R CB 0.441 30.758 30.300 0.029 0.000 0.959 355 R HN -0.095 nan 8.270 nan 0.000 0.427 356 P HA 0.128 nan 4.420 nan 0.000 0.272 356 P C -1.099 176.122 177.300 -0.131 0.000 1.240 356 P CA -0.281 62.767 63.100 -0.087 0.000 0.791 356 P CB 0.805 32.451 31.700 -0.090 0.000 0.978 357 K N 0.314 120.634 120.400 -0.134 0.000 2.166 357 K HA 0.294 4.625 4.320 0.018 0.000 0.245 357 K C 1.126 177.642 176.600 -0.139 0.000 0.967 357 K CA -0.594 55.558 56.287 -0.226 0.000 0.863 357 K CB -0.216 32.199 32.500 -0.141 0.000 1.107 357 K HN 0.256 nan 8.250 nan 0.000 0.436 358 Y N 0.634 120.952 120.300 0.030 0.000 2.132 358 Y HA -0.318 4.242 4.550 0.017 0.000 0.280 358 Y C 2.002 177.934 175.900 0.054 0.000 1.193 358 Y CA 1.404 59.533 58.100 0.048 0.000 1.157 358 Y CB -0.300 38.194 38.460 0.058 0.000 0.966 358 Y HN 0.528 nan 8.280 nan 0.000 0.511 359 K N 0.871 121.365 120.400 0.157 0.000 2.059 359 K HA -0.282 4.048 4.320 0.018 0.000 0.212 359 K C 2.103 178.760 176.600 0.094 0.000 1.050 359 K CA 2.066 58.419 56.287 0.110 0.000 0.927 359 K CB -0.364 32.175 32.500 0.064 0.000 0.714 359 K HN 0.578 nan 8.250 nan 0.000 0.447 360 E N 0.184 120.422 120.200 0.063 0.000 2.028 360 E HA -0.140 4.221 4.350 0.018 0.000 0.191 360 E C 2.347 179.003 176.600 0.093 0.000 0.988 360 E CA 0.885 57.315 56.400 0.050 0.000 0.799 360 E CB -0.064 29.639 29.700 0.004 0.000 0.755 360 E HN 0.232 nan 8.360 nan 0.000 0.447 361 L N 0.766 122.045 121.223 0.093 0.000 1.990 361 L HA -0.234 4.116 4.340 0.018 0.000 0.213 361 L C 2.514 179.558 176.870 0.289 0.000 1.072 361 L CA 0.707 55.634 54.840 0.144 0.000 0.755 361 L CB -0.556 41.569 42.059 0.108 0.000 0.889 361 L HN 0.308 nan 8.230 nan 0.000 0.432 362 L N 0.080 121.444 121.223 0.235 0.000 2.450 362 L HA -0.213 4.138 4.340 0.018 0.000 0.225 362 L C 2.164 179.145 176.870 0.186 0.000 1.145 362 L CA 1.711 56.674 54.840 0.206 0.000 0.801 362 L CB -0.962 41.194 42.059 0.160 0.000 0.924 362 L HN 0.376 nan 8.230 nan 0.000 0.447 363 K N -2.337 118.172 120.400 0.183 0.000 2.373 363 K HA 0.011 4.342 4.320 0.018 0.000 0.200 363 K C 0.848 177.549 176.600 0.168 0.000 1.054 363 K CA -0.279 56.092 56.287 0.140 0.000 1.065 363 K CB 0.493 33.044 32.500 0.085 0.000 0.886 363 K HN 0.165 nan 8.250 nan 0.000 0.546 364 H N 1.327 120.492 119.070 0.159 0.000 2.964 364 H HA -0.026 4.541 4.556 0.018 0.000 0.368 364 H C -2.056 173.404 175.328 0.219 0.000 1.212 364 H CA -0.385 55.787 56.048 0.207 0.000 1.421 364 H CB 1.228 31.203 29.762 0.354 0.000 1.385 364 H HN -0.024 nan 8.280 nan 0.000 0.614 365 P HA 0.015 nan 4.420 nan 0.000 0.268 365 P C 0.821 178.388 177.300 0.445 0.000 1.329 365 P CA 0.127 63.421 63.100 0.324 0.000 0.899 365 P CB -0.098 31.689 31.700 0.144 0.000 1.378 366 F N 1.295 121.574 119.950 0.549 0.000 2.074 366 F HA -0.027 4.511 4.527 0.018 0.000 0.290 366 F C 2.104 178.017 175.800 0.188 0.000 1.118 366 F CA 1.117 59.280 58.000 0.272 0.000 1.199 366 F CB -0.759 38.299 39.000 0.096 0.000 1.012 366 F HN -0.334 nan 8.300 nan 0.000 0.472 367 I N 0.703 121.354 120.570 0.135 0.000 2.121 367 I HA -0.393 3.788 4.170 0.018 0.000 0.243 367 I C 2.595 178.735 176.117 0.037 0.000 1.047 367 I CA 1.507 62.841 61.300 0.055 0.000 1.308 367 I CB -1.113 37.021 38.000 0.224 0.000 1.015 367 I HN 0.279 nan 8.210 nan 0.000 0.410 368 L N 0.038 121.322 121.223 0.102 0.000 2.043 368 L HA -0.271 4.079 4.340 0.018 0.000 0.212 368 L C 2.704 179.554 176.870 -0.033 0.000 1.075 368 L CA 2.302 57.174 54.840 0.053 0.000 0.752 368 L CB -0.706 41.401 42.059 0.080 0.000 0.891 368 L HN 0.431 nan 8.230 nan 0.000 0.432 369 M N -1.232 118.310 119.600 -0.097 0.000 2.086 369 M HA -0.271 4.220 4.480 0.018 0.000 0.261 369 M C 2.097 178.171 176.300 -0.378 0.000 1.067 369 M CA 1.984 57.128 55.300 -0.260 0.000 1.116 369 M CB -0.587 31.800 32.600 -0.355 0.000 1.348 369 M HN 0.033 nan 8.290 nan 0.000 0.407 370 Y N 0.924 121.047 120.300 -0.296 0.000 2.516 370 Y HA 0.014 4.575 4.550 0.018 0.000 0.291 370 Y C 2.103 177.905 175.900 -0.165 0.000 1.131 370 Y CA 1.234 59.165 58.100 -0.282 0.000 1.281 370 Y CB -0.338 37.865 38.460 -0.428 0.000 1.013 370 Y HN 0.430 nan 8.280 nan 0.000 0.554 371 E N 0.002 120.193 120.200 -0.016 0.000 2.118 371 E HA -0.190 4.171 4.350 0.018 0.000 0.195 371 E C 1.089 177.684 176.600 -0.008 0.000 0.992 371 E CA 1.379 57.781 56.400 0.003 0.000 0.804 371 E CB 0.090 29.798 29.700 0.014 0.000 0.741 371 E HN 0.395 nan 8.360 nan 0.000 0.458 372 E N -0.431 119.741 120.200 -0.047 0.000 2.630 372 E HA 0.104 4.465 4.350 0.018 0.000 0.218 372 E C -0.026 176.528 176.600 -0.077 0.000 0.977 372 E CA -0.093 56.279 56.400 -0.046 0.000 1.038 372 E CB 0.594 30.271 29.700 -0.037 0.000 1.051 372 E HN -0.008 nan 8.360 nan 0.000 0.487 373 R N 1.554 121.977 120.500 -0.128 0.000 2.234 373 R HA 0.415 4.765 4.340 0.018 0.000 0.324 373 R C -0.287 175.982 176.300 -0.052 0.000 1.054 373 R CA -0.122 55.887 56.100 -0.151 0.000 0.912 373 R CB 0.822 30.906 30.300 -0.360 0.000 1.030 373 R HN -0.035 nan 8.270 nan 0.000 0.455 374 A N 3.986 126.786 122.820 -0.034 0.000 2.488 374 A HA 0.286 4.616 4.320 0.018 0.000 0.249 374 A C -0.360 177.233 177.584 0.015 0.000 1.083 374 A CA -0.087 51.949 52.037 -0.002 0.000 0.768 374 A CB 0.543 19.540 19.000 -0.005 0.000 1.017 374 A HN 0.473 nan 8.150 nan 0.000 0.496 375 V N 3.340 123.274 119.914 0.033 0.000 2.569 375 V HA 0.199 4.330 4.120 0.018 0.000 0.301 375 V C -0.078 176.038 176.094 0.037 0.000 1.044 375 V CA -0.542 61.780 62.300 0.036 0.000 0.874 375 V CB 1.811 33.661 31.823 0.045 0.000 1.002 375 V HN 1.004 nan 8.190 nan 0.000 0.424 376 E N 2.859 123.084 120.200 0.041 0.000 1.999 376 E HA 0.104 4.465 4.350 0.018 0.000 0.296 376 E C 0.920 177.573 176.600 0.089 0.000 1.187 376 E CA -0.183 56.252 56.400 0.059 0.000 1.229 376 E CB 0.736 30.471 29.700 0.058 0.000 1.131 376 E HN 0.610 nan 8.360 nan 0.000 0.478 377 V N 1.432 121.396 119.914 0.084 0.000 2.427 377 V HA -0.276 3.855 4.120 0.018 0.000 0.248 377 V C 2.243 178.433 176.094 0.160 0.000 1.051 377 V CA 1.939 64.312 62.300 0.122 0.000 1.048 377 V CB -0.486 31.388 31.823 0.085 0.000 0.666 377 V HN 0.630 nan 8.190 nan 0.000 0.456 378 A N -0.753 122.132 122.820 0.108 0.000 1.883 378 A HA -0.300 4.030 4.320 0.018 0.000 0.217 378 A C 2.439 180.083 177.584 0.099 0.000 1.186 378 A CA 2.260 54.350 52.037 0.087 0.000 0.624 378 A CB -1.241 17.794 19.000 0.059 0.000 0.822 378 A HN 0.580 nan 8.150 nan 0.000 0.444 379 C N -1.931 117.435 119.300 0.110 0.000 2.453 379 C HA -0.107 4.364 4.460 0.018 0.000 0.277 379 C C 2.517 177.594 174.990 0.146 0.000 1.262 379 C CA 1.191 60.273 59.018 0.106 0.000 1.718 379 C CB -1.379 26.418 27.740 0.095 0.000 2.031 379 C HN 0.716 nan 8.230 nan 0.000 0.480 380 Y N 0.962 121.307 120.300 0.075 0.000 2.256 380 Y HA -0.103 4.457 4.550 0.017 0.000 0.288 380 Y C 2.059 178.058 175.900 0.165 0.000 1.155 380 Y CA 2.149 60.316 58.100 0.111 0.000 1.203 380 Y CB -0.228 38.305 38.460 0.122 0.000 0.980 380 Y HN 0.193 nan 8.280 nan 0.000 0.530 381 V N -1.552 118.446 119.914 0.140 0.000 2.951 381 V HA -0.225 3.906 4.120 0.018 0.000 0.255 381 V C 2.393 178.501 176.094 0.023 0.000 1.088 381 V CA 1.297 63.649 62.300 0.087 0.000 1.109 381 V CB -0.710 31.177 31.823 0.107 0.000 0.724 381 V HN 0.584 nan 8.190 nan 0.000 0.471 382 C N -0.371 118.937 119.300 0.014 0.000 2.508 382 C HA -0.056 4.414 4.460 0.018 0.000 0.280 382 C C 2.716 177.684 174.990 -0.038 0.000 1.262 382 C CA 0.857 59.871 59.018 -0.008 0.000 1.706 382 C CB -0.522 27.223 27.740 0.009 0.000 2.078 382 C HN 0.545 nan 8.230 nan 0.000 0.480 383 K N 0.978 121.358 120.400 -0.034 0.000 1.988 383 K HA -0.243 4.088 4.320 0.018 0.000 0.231 383 K C 1.389 177.925 176.600 -0.107 0.000 1.044 383 K CA 2.146 58.400 56.287 -0.055 0.000 1.013 383 K CB -0.729 31.745 32.500 -0.043 0.000 0.736 383 K HN 0.243 nan 8.250 nan 0.000 0.446 384 I N 0.736 121.185 120.570 -0.203 0.000 2.248 384 I HA -0.250 3.931 4.170 0.018 0.000 0.248 384 I C 2.118 178.110 176.117 -0.208 0.000 1.107 384 I CA 1.328 62.479 61.300 -0.249 0.000 1.373 384 I CB -0.463 37.236 38.000 -0.502 0.000 1.055 384 I HN 0.249 nan 8.210 nan 0.000 0.418 385 L N -0.390 120.749 121.223 -0.141 0.000 2.072 385 L HA -0.202 4.148 4.340 0.018 0.000 0.205 385 L C 2.167 178.956 176.870 -0.136 0.000 1.079 385 L CA 1.136 55.890 54.840 -0.143 0.000 0.752 385 L CB -0.607 41.408 42.059 -0.074 0.000 0.906 385 L HN 0.218 nan 8.230 nan 0.000 0.436 386 D N -0.068 120.278 120.400 -0.090 0.000 2.106 386 D HA -0.239 4.412 4.640 0.018 0.000 0.191 386 D C 2.215 178.474 176.300 -0.068 0.000 0.997 386 D CA 1.306 55.265 54.000 -0.069 0.000 0.834 386 D CB -0.362 40.412 40.800 -0.044 0.000 0.956 386 D HN 0.410 nan 8.370 nan 0.000 0.448 387 Q N -0.089 119.679 119.800 -0.053 0.000 2.248 387 Q HA -0.097 4.253 4.340 0.018 0.000 0.208 387 Q C 0.951 176.960 176.000 0.016 0.000 0.984 387 Q CA 0.497 56.303 55.803 0.004 0.000 0.875 387 Q CB -0.231 28.542 28.738 0.059 0.000 0.910 387 Q HN 0.408 nan 8.270 nan 0.000 0.433 388 M N 1.761 121.263 119.600 -0.163 0.000 2.252 388 M HA 0.050 4.541 4.480 0.018 0.000 0.321 388 M C -1.807 174.421 176.300 -0.119 0.000 1.070 388 M CA -1.309 53.797 55.300 -0.324 0.000 1.143 388 M CB -0.476 31.754 32.600 -0.618 0.000 1.498 388 M HN -0.098 nan 8.290 nan 0.000 0.445 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 389 P CB 0.000 31.680 31.700 -0.033 0.000 0.726