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 2bii_1_A DATA FIRST_RESID 64 DATA SEQUENCE PFNSEPPLTK LYDSGFLTPV SLHFVRNHGP VPYVPDENIL DWEVSIEGMV DATA SEQUENCE ETPYKIKLSD IMEQFDIYST PVTMVCAGNR RKEQNMVKKG AGFNWGAAGT DATA SEQUENCE STSLWTGCML GDVIGKARPS KRARFVWMEG ADNPANGAYG TCIRLSWCMD DATA SEQUENCE PERCIMIAYQ QNGEWLHPDH GKPLRVVIPG VIGGRSVKWL KKLVVSDRPS DATA SEQUENCE ENWYHYFDNR VLPTMVTPEM AKSDDRWWKD ERYAIYDLNL QTIICKPENQ DATA SEQUENCE QVIKISEDEY EIAGFGYNGG GVRIGRIEVS LDKGKSWKLA DIDYPEDRYR DATA SEQUENCE EAGYFRLFGG LVNVCDRMSC LCWCFWKLKV PLSELARSKD ILIRGMDERM DATA SEQUENCE MVQPRTMYWN VTSMLNNWWY RVAIIREGES LRFEHPVVAN KPGGWMDRVK DATA SEQUENCE AEGGDILDNN WGEVD 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.368 177.300 0.114 0.000 1.155 64 P CA 0.000 63.148 63.100 0.080 0.000 0.800 64 P CB 0.000 31.715 31.700 0.024 0.000 0.726 65 F N 1.077 120.982 119.950 -0.075 0.000 2.556 65 F HA 0.591 5.117 4.527 -0.002 0.000 0.314 65 F C -1.309 174.372 175.800 -0.198 0.000 1.106 65 F CA -0.337 57.594 58.000 -0.114 0.000 0.911 65 F CB 1.975 40.937 39.000 -0.065 0.000 1.190 65 F HN 0.202 nan 8.300 nan 0.000 0.448 66 N N 3.297 121.194 118.700 -1.338 0.000 2.260 66 N HA 0.523 5.261 4.740 -0.003 0.000 0.293 66 N C -1.821 172.788 175.510 -1.501 0.000 1.058 66 N CA -0.634 51.624 53.050 -1.321 0.000 0.824 66 N CB 2.284 39.582 38.487 -1.982 0.000 1.551 66 N HN 0.601 nan 8.380 nan 0.000 0.475 67 S N -0.367 114.892 115.700 -0.735 0.000 2.540 67 S HA 0.474 4.942 4.470 -0.003 0.000 0.275 67 S C -0.978 173.697 174.600 0.124 0.000 1.123 67 S CA -0.854 57.154 58.200 -0.320 0.000 0.907 67 S CB 2.915 66.071 63.200 -0.074 0.000 1.081 67 S HN 0.597 nan 8.310 nan 0.000 0.476 68 E N 2.276 122.595 120.200 0.198 0.000 2.224 68 E HA 0.524 4.873 4.350 -0.003 0.000 0.265 68 E C -2.637 174.137 176.600 0.289 0.000 0.878 68 E CA -2.368 54.276 56.400 0.407 0.000 0.759 68 E CB 1.608 31.582 29.700 0.455 0.000 1.164 68 E HN 0.562 nan 8.360 nan 0.000 0.414 69 P HA 0.239 nan 4.420 nan 0.000 0.272 69 P C -2.646 174.779 177.300 0.208 0.000 1.230 69 P CA -1.393 61.838 63.100 0.219 0.000 0.788 69 P CB -0.092 31.729 31.700 0.202 0.000 0.949 70 P HA 0.018 nan 4.420 nan 0.000 0.268 70 P C 1.006 178.419 177.300 0.189 0.000 1.205 70 P CA -0.229 62.967 63.100 0.160 0.000 0.771 70 P CB 0.268 32.045 31.700 0.128 0.000 0.858 71 L N 3.828 125.165 121.223 0.191 0.000 2.046 71 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 71 L C 1.927 178.948 176.870 0.252 0.000 1.077 71 L CA 2.318 57.305 54.840 0.246 0.000 0.747 71 L CB -1.549 40.636 42.059 0.210 0.000 0.896 71 L HN 0.324 nan 8.230 nan 0.000 0.432 72 T N -0.461 114.195 114.554 0.169 0.000 2.746 72 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 72 T C 1.943 176.776 174.700 0.221 0.000 1.039 72 T CA 1.566 63.772 62.100 0.175 0.000 1.142 72 T CB -0.161 68.768 68.868 0.102 0.000 0.866 72 T HN 0.310 nan 8.240 nan 0.000 0.444 73 K N 0.359 120.868 120.400 0.181 0.000 2.057 73 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 73 K C 2.273 178.992 176.600 0.197 0.000 1.049 73 K CA 0.964 57.350 56.287 0.166 0.000 0.931 73 K CB -0.463 32.120 32.500 0.139 0.000 0.714 73 K HN 0.176 nan 8.250 nan 0.000 0.440 74 L N 0.516 121.883 121.223 0.240 0.000 2.012 74 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 74 L C 2.269 179.356 176.870 0.361 0.000 1.073 74 L CA 1.728 56.737 54.840 0.282 0.000 0.748 74 L CB -0.764 41.469 42.059 0.291 0.000 0.891 74 L HN 0.169 nan 8.230 nan 0.000 0.431 75 Y N 0.383 120.849 120.300 0.276 0.000 2.145 75 Y HA -0.261 4.287 4.550 -0.003 0.000 0.286 75 Y C 2.249 178.232 175.900 0.138 0.000 1.145 75 Y CA 2.147 60.408 58.100 0.268 0.000 1.148 75 Y CB -0.402 38.206 38.460 0.245 0.000 0.981 75 Y HN 0.318 nan 8.280 nan 0.000 0.507 76 D N -0.696 119.819 120.400 0.190 0.000 2.218 76 D HA -0.145 4.493 4.640 -0.003 0.000 0.204 76 D C 2.262 178.536 176.300 -0.043 0.000 0.976 76 D CA 1.457 55.484 54.000 0.045 0.000 0.853 76 D CB -0.235 40.641 40.800 0.128 0.000 0.939 76 D HN 0.308 nan 8.370 nan 0.000 0.481 77 S N -0.521 115.192 115.700 0.022 0.000 2.447 77 S HA 0.170 4.639 4.470 -0.003 0.000 0.233 77 S C 1.316 175.904 174.600 -0.020 0.000 1.006 77 S CA 0.726 58.942 58.200 0.027 0.000 0.957 77 S CB -0.083 63.170 63.200 0.088 0.000 0.773 77 S HN 0.564 nan 8.310 nan 0.000 0.507 78 G N 0.837 109.565 108.800 -0.119 0.000 2.568 78 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.222 78 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.222 78 G C 0.264 175.188 174.900 0.041 0.000 1.321 78 G CA -0.055 44.879 45.100 -0.276 0.000 0.893 78 G HN 0.245 nan 8.290 nan 0.000 0.569 79 F N 0.685 120.566 119.950 -0.114 0.000 2.134 79 F HA 0.268 4.794 4.527 -0.003 0.000 0.299 79 F C 1.413 177.523 175.800 0.517 0.000 1.097 79 F CA 1.751 59.931 58.000 0.300 0.000 1.264 79 F CB -0.070 39.045 39.000 0.192 0.000 1.001 79 F HN 0.309 nan 8.300 nan 0.000 0.479 80 L N 1.522 122.868 121.223 0.204 0.000 2.280 80 L HA 0.282 4.620 4.340 -0.003 0.000 0.287 80 L C 0.011 176.901 176.870 0.034 0.000 1.023 80 L CA -0.638 54.210 54.840 0.013 0.000 0.819 80 L CB 1.256 43.348 42.059 0.055 0.000 1.212 80 L HN -0.188 nan 8.230 nan 0.000 0.420 81 T N 4.092 118.623 114.554 -0.038 0.000 2.851 81 T HA 0.202 4.551 4.350 -0.003 0.000 0.298 81 T C -2.278 172.390 174.700 -0.054 0.000 0.977 81 T CA -1.048 61.037 62.100 -0.025 0.000 1.126 81 T CB 0.636 69.431 68.868 -0.121 0.000 0.916 81 T HN 0.282 nan 8.240 nan 0.000 0.529 82 P HA 0.046 nan 4.420 nan 0.000 0.266 82 P C 1.103 178.377 177.300 -0.045 0.000 1.195 82 P CA -0.164 62.920 63.100 -0.025 0.000 0.768 82 P CB 0.428 32.140 31.700 0.020 0.000 0.838 83 V N 2.511 122.359 119.914 -0.110 0.000 2.324 83 V HA -0.289 3.829 4.120 -0.003 0.000 0.250 83 V C 2.309 178.415 176.094 0.021 0.000 1.060 83 V CA 2.744 64.945 62.300 -0.164 0.000 1.042 83 V CB -1.477 30.162 31.823 -0.306 0.000 0.650 83 V HN 0.738 nan 8.190 nan 0.000 0.450 84 S N -0.473 115.274 115.700 0.078 0.000 2.442 84 S HA -0.099 4.369 4.470 -0.003 0.000 0.236 84 S C 1.728 176.421 174.600 0.155 0.000 1.007 84 S CA 1.474 59.759 58.200 0.143 0.000 0.965 84 S CB -0.429 62.841 63.200 0.116 0.000 0.773 84 S HN 0.559 nan 8.310 nan 0.000 0.504 85 L N -0.009 121.291 121.223 0.129 0.000 2.616 85 L HA 0.325 4.663 4.340 -0.003 0.000 0.229 85 L C 0.965 177.939 176.870 0.174 0.000 1.110 85 L CA -0.206 54.720 54.840 0.144 0.000 0.884 85 L CB -0.243 41.883 42.059 0.111 0.000 1.115 85 L HN 0.377 nan 8.230 nan 0.000 0.481 86 H N 0.851 119.947 119.070 0.043 0.000 3.034 86 H HA -0.002 4.553 4.556 -0.003 0.000 0.324 86 H C 0.249 175.658 175.328 0.135 0.000 1.015 86 H CA -0.596 55.442 56.048 -0.016 0.000 1.429 86 H CB 0.422 30.002 29.762 -0.304 0.000 1.429 86 H HN 0.080 nan 8.280 nan 0.000 0.585 87 F N 3.460 123.490 119.950 0.133 0.000 2.586 87 F HA 0.365 4.891 4.527 -0.003 0.000 0.344 87 F C -1.018 175.046 175.800 0.442 0.000 1.188 87 F CA -0.772 57.390 58.000 0.271 0.000 1.359 87 F CB 0.167 39.265 39.000 0.163 0.000 1.129 87 F HN 0.172 nan 8.300 nan 0.000 0.609 88 V N 3.541 123.678 119.914 0.370 0.000 2.656 88 V HA 0.557 4.676 4.120 -0.003 0.000 0.307 88 V C -0.539 175.720 176.094 0.276 0.000 1.051 88 V CA -0.924 61.475 62.300 0.166 0.000 0.893 88 V CB 1.691 33.618 31.823 0.173 0.000 0.999 88 V HN 0.861 nan 8.190 nan 0.000 0.426 89 R N 3.663 124.276 120.500 0.188 0.000 2.518 89 R HA 0.449 4.788 4.340 -0.003 0.000 0.296 89 R C -1.687 174.664 176.300 0.086 0.000 1.080 89 R CA -0.344 55.867 56.100 0.186 0.000 0.922 89 R CB 1.561 32.059 30.300 0.329 0.000 1.184 89 R HN 0.795 nan 8.270 nan 0.000 0.445 90 N N 2.188 120.942 118.700 0.091 0.000 2.284 90 N HA 0.228 4.966 4.740 -0.003 0.000 0.300 90 N C 0.197 175.731 175.510 0.040 0.000 1.047 90 N CA -0.534 52.605 53.050 0.147 0.000 0.821 90 N CB 1.565 40.203 38.487 0.251 0.000 1.337 90 N HN 0.524 nan 8.380 nan 0.000 0.482 91 H N 0.031 119.107 119.070 0.010 0.000 2.502 91 H HA 0.245 4.800 4.556 -0.003 0.000 0.283 91 H C 1.287 176.643 175.328 0.047 0.000 1.015 91 H CA 1.043 57.102 56.048 0.018 0.000 1.298 91 H CB 0.565 30.258 29.762 -0.114 0.000 1.411 91 H HN 0.687 nan 8.280 nan 0.000 0.556 92 G N -1.038 107.840 108.800 0.130 0.000 2.753 92 G HA2 0.340 4.299 3.960 -0.003 0.000 0.303 92 G HA3 0.340 4.299 3.960 -0.003 0.000 0.303 92 G C -2.535 172.371 174.900 0.009 0.000 1.242 92 G CA -1.171 43.969 45.100 0.067 0.000 0.810 92 G HN -0.179 nan 8.290 nan 0.000 0.515 93 P HA 0.324 nan 4.420 nan 0.000 0.268 93 P C -0.197 176.957 177.300 -0.243 0.000 1.205 93 P CA -0.291 62.743 63.100 -0.110 0.000 0.771 93 P CB 1.067 32.706 31.700 -0.102 0.000 0.858 94 V N 6.202 125.959 119.914 -0.261 0.000 2.470 94 V HA 0.147 4.265 4.120 -0.003 0.000 0.276 94 V C -1.815 173.984 176.094 -0.491 0.000 1.040 94 V CA -1.230 60.777 62.300 -0.487 0.000 1.008 94 V CB 0.287 32.024 31.823 -0.143 0.000 0.990 94 V HN 0.579 nan 8.190 nan 0.000 0.477 95 P HA 0.131 nan 4.420 nan 0.000 0.271 95 P C -1.030 176.124 177.300 -0.243 0.000 1.233 95 P CA -0.027 62.803 63.100 -0.451 0.000 0.764 95 P CB 0.070 31.469 31.700 -0.501 0.000 0.825 96 Y N 4.194 124.397 120.300 -0.163 0.000 2.341 96 Y HA 0.415 4.964 4.550 -0.002 0.000 0.340 96 Y C -0.693 175.194 175.900 -0.022 0.000 0.997 96 Y CA -0.429 57.622 58.100 -0.082 0.000 1.149 96 Y CB 0.944 39.359 38.460 -0.075 0.000 1.171 96 Y HN 0.095 nan 8.280 nan 0.000 0.494 97 V N 9.365 128.933 119.914 -0.578 0.000 2.378 97 V HA 0.380 4.499 4.120 -0.003 0.000 0.288 97 V C -2.186 173.589 176.094 -0.531 0.000 1.016 97 V CA -2.018 60.081 62.300 -0.335 0.000 0.840 97 V CB 1.433 33.148 31.823 -0.179 0.000 0.994 97 V HN 0.714 nan 8.190 nan 0.000 0.431 98 P HA 0.209 nan 4.420 nan 0.000 0.271 98 P C 0.156 177.359 177.300 -0.162 0.000 1.218 98 P CA -0.163 62.827 63.100 -0.184 0.000 0.780 98 P CB 1.104 32.803 31.700 -0.002 0.000 0.901 99 D N 1.399 121.709 120.400 -0.150 0.000 2.170 99 D HA -0.211 4.427 4.640 -0.003 0.000 0.193 99 D C 1.487 177.688 176.300 -0.166 0.000 1.004 99 D CA 1.687 55.579 54.000 -0.180 0.000 0.860 99 D CB -0.277 40.430 40.800 -0.155 0.000 0.931 99 D HN 0.591 nan 8.370 nan 0.000 0.448 100 E N -0.246 119.893 120.200 -0.102 0.000 2.333 100 E HA -0.097 4.251 4.350 -0.003 0.000 0.198 100 E C 1.014 177.577 176.600 -0.062 0.000 1.007 100 E CA 0.468 56.821 56.400 -0.079 0.000 0.845 100 E CB -0.024 29.650 29.700 -0.044 0.000 0.766 100 E HN 0.247 nan 8.360 nan 0.000 0.507 101 N N 0.144 118.814 118.700 -0.051 0.000 2.254 101 N HA 0.122 4.861 4.740 -0.003 0.000 0.190 101 N C 1.470 176.997 175.510 0.028 0.000 1.107 101 N CA 0.041 53.093 53.050 0.003 0.000 0.869 101 N CB 0.290 38.803 38.487 0.044 0.000 0.983 101 N HN 0.138 nan 8.380 nan 0.000 0.487 102 I N 0.825 121.357 120.570 -0.062 0.000 2.087 102 I HA -0.303 3.865 4.170 -0.003 0.000 0.240 102 I C 1.750 177.869 176.117 0.003 0.000 1.054 102 I CA 1.325 62.576 61.300 -0.081 0.000 1.311 102 I CB -0.148 37.683 38.000 -0.281 0.000 1.024 102 I HN 0.105 nan 8.210 nan 0.000 0.402 103 L N -0.093 121.100 121.223 -0.050 0.000 2.275 103 L HA -0.173 4.166 4.340 -0.003 0.000 0.215 103 L C 1.383 178.288 176.870 0.059 0.000 1.119 103 L CA 0.800 55.634 54.840 -0.010 0.000 0.790 103 L CB -0.560 41.471 42.059 -0.047 0.000 0.919 103 L HN 0.287 nan 8.230 nan 0.000 0.443 104 D N -1.258 119.188 120.400 0.076 0.000 2.340 104 D HA -0.084 4.554 4.640 -0.003 0.000 0.220 104 D C 0.595 176.970 176.300 0.125 0.000 1.039 104 D CA 0.005 54.052 54.000 0.080 0.000 0.866 104 D CB 0.049 40.875 40.800 0.045 0.000 0.913 104 D HN 0.234 nan 8.370 nan 0.000 0.523 105 W N 2.673 123.971 121.300 -0.003 0.000 2.347 105 W HA 0.036 4.694 4.660 -0.003 0.000 0.333 105 W C 0.074 176.608 176.519 0.025 0.000 1.383 105 W CA 0.469 57.824 57.345 0.016 0.000 1.283 105 W CB 0.293 29.771 29.460 0.030 0.000 1.253 105 W HN -0.114 nan 8.180 nan 0.000 0.563 106 E N 4.041 124.028 120.200 -0.354 0.000 2.183 106 E HA 0.396 4.745 4.350 -0.003 0.000 0.271 106 E C -1.373 175.074 176.600 -0.255 0.000 0.919 106 E CA -0.600 55.677 56.400 -0.206 0.000 0.781 106 E CB 1.944 31.542 29.700 -0.171 0.000 1.140 106 E HN 0.183 nan 8.360 nan 0.000 0.402 107 V N 2.773 122.645 119.914 -0.069 0.000 2.495 107 V HA 0.293 4.411 4.120 -0.003 0.000 0.298 107 V C -0.113 175.918 176.094 -0.105 0.000 1.031 107 V CA -0.688 61.583 62.300 -0.048 0.000 0.871 107 V CB 1.709 33.553 31.823 0.035 0.000 0.988 107 V HN 0.605 nan 8.190 nan 0.000 0.432 108 S N 4.452 120.086 115.700 -0.109 0.000 2.480 108 S HA 0.700 5.169 4.470 -0.003 0.000 0.286 108 S C -0.693 173.804 174.600 -0.173 0.000 1.180 108 S CA -0.437 57.680 58.200 -0.137 0.000 1.075 108 S CB 0.381 63.529 63.200 -0.087 0.000 0.996 108 S HN 0.456 nan 8.310 nan 0.000 0.487 109 I N 5.572 125.968 120.570 -0.290 0.000 2.330 109 I HA 0.432 4.601 4.170 -0.003 0.000 0.289 109 I C 0.397 176.422 176.117 -0.153 0.000 1.001 109 I CA 0.017 61.155 61.300 -0.270 0.000 1.193 109 I CB 1.186 38.890 38.000 -0.493 0.000 1.345 109 I HN 0.763 nan 8.210 nan 0.000 0.461 110 E N 4.143 124.281 120.200 -0.103 0.000 2.415 110 E HA 0.869 5.217 4.350 -0.003 0.000 0.255 110 E C 0.130 176.667 176.600 -0.106 0.000 0.936 110 E CA -0.964 55.390 56.400 -0.076 0.000 0.876 110 E CB 1.292 30.955 29.700 -0.062 0.000 1.696 110 E HN 0.631 nan 8.360 nan 0.000 0.435 111 G N 0.618 109.350 108.800 -0.112 0.000 2.503 111 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.235 111 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.235 111 G C -0.089 174.737 174.900 -0.123 0.000 1.179 111 G CA -0.049 44.950 45.100 -0.168 0.000 0.944 111 G HN 0.471 nan 8.290 nan 0.000 0.580 112 M N 1.962 121.475 119.600 -0.145 0.000 3.596 112 M HA 0.420 4.899 4.480 -0.003 0.000 0.212 112 M C 0.384 176.648 176.300 -0.061 0.000 1.519 112 M CA 0.088 55.330 55.300 -0.096 0.000 1.670 112 M CB -0.473 32.065 32.600 -0.105 0.000 1.113 112 M HN 0.858 nan 8.290 nan 0.000 0.565 113 V N -2.954 116.937 119.914 -0.038 0.000 2.962 113 V HA 0.424 4.543 4.120 -0.003 0.000 0.313 113 V C 0.652 176.751 176.094 0.007 0.000 1.099 113 V CA -0.867 61.430 62.300 -0.005 0.000 0.971 113 V CB 2.090 33.924 31.823 0.019 0.000 1.028 113 V HN 0.539 nan 8.190 nan 0.000 0.430 114 E N 1.494 121.705 120.200 0.017 0.000 2.072 114 E HA -0.052 4.296 4.350 -0.003 0.000 0.191 114 E C 0.254 176.872 176.600 0.029 0.000 0.985 114 E CA 1.593 58.003 56.400 0.017 0.000 0.801 114 E CB 0.230 29.938 29.700 0.013 0.000 0.750 114 E HN 0.894 nan 8.360 nan 0.000 0.452 115 T N 2.942 117.529 114.554 0.055 0.000 3.226 115 T HA 0.307 4.656 4.350 -0.003 0.000 0.378 115 T C -2.656 172.141 174.700 0.162 0.000 1.380 115 T CA -1.278 60.868 62.100 0.078 0.000 1.396 115 T CB 1.558 70.454 68.868 0.047 0.000 1.044 115 T HN 0.012 nan 8.240 nan 0.000 0.586 116 P HA 0.276 nan 4.420 nan 0.000 0.268 116 P C -0.955 176.482 177.300 0.229 0.000 1.205 116 P CA -0.165 63.013 63.100 0.130 0.000 0.771 116 P CB 0.189 31.917 31.700 0.047 0.000 0.858 117 Y N -0.963 119.349 120.300 0.020 0.000 2.625 117 Y HA 0.681 5.230 4.550 -0.003 0.000 0.338 117 Y C -1.148 174.771 175.900 0.031 0.000 1.123 117 Y CA -1.376 56.742 58.100 0.029 0.000 1.046 117 Y CB 1.588 40.075 38.460 0.046 0.000 1.299 117 Y HN 0.113 nan 8.280 nan 0.000 0.464 118 K N 2.362 122.807 120.400 0.074 0.000 2.318 118 K HA 0.742 5.060 4.320 -0.003 0.000 0.249 118 K C -1.827 174.836 176.600 0.105 0.000 0.942 118 K CA -0.914 55.358 56.287 -0.025 0.000 0.808 118 K CB 3.100 35.593 32.500 -0.011 0.000 1.189 118 K HN 0.802 nan 8.250 nan 0.000 0.428 119 I N 1.286 121.892 120.570 0.060 0.000 2.656 119 I HA 0.253 4.421 4.170 -0.003 0.000 0.292 119 I C -1.382 174.804 176.117 0.115 0.000 1.144 119 I CA -0.690 60.708 61.300 0.163 0.000 1.038 119 I CB 1.844 40.030 38.000 0.310 0.000 1.244 119 I HN 0.461 nan 8.210 nan 0.000 0.420 120 K N 5.335 125.808 120.400 0.122 0.000 2.118 120 K HA 0.226 4.545 4.320 -0.003 0.000 0.264 120 K C 0.595 177.282 176.600 0.145 0.000 1.000 120 K CA -0.611 55.746 56.287 0.116 0.000 0.929 120 K CB 1.332 33.884 32.500 0.086 0.000 1.021 120 K HN 0.507 nan 8.250 nan 0.000 0.463 121 L N 2.628 123.950 121.223 0.164 0.000 2.013 121 L HA -0.286 4.052 4.340 -0.003 0.000 0.212 121 L C 2.150 179.049 176.870 0.048 0.000 1.073 121 L CA 2.325 57.235 54.840 0.116 0.000 0.753 121 L CB -0.869 41.258 42.059 0.113 0.000 0.890 121 L HN 0.874 nan 8.230 nan 0.000 0.432 122 S N -1.590 114.141 115.700 0.051 0.000 2.383 122 S HA -0.218 4.250 4.470 -0.003 0.000 0.229 122 S C 1.746 176.387 174.600 0.068 0.000 1.030 122 S CA 1.342 59.565 58.200 0.038 0.000 1.002 122 S CB -0.884 62.337 63.200 0.033 0.000 0.829 122 S HN 0.549 nan 8.310 nan 0.000 0.467 123 D N 1.644 122.103 120.400 0.100 0.000 2.117 123 D HA 0.094 4.732 4.640 -0.003 0.000 0.198 123 D C 1.836 178.265 176.300 0.215 0.000 0.982 123 D CA 0.964 55.043 54.000 0.132 0.000 0.828 123 D CB -0.421 40.465 40.800 0.144 0.000 0.967 123 D HN 0.461 nan 8.370 nan 0.000 0.464 124 I N 0.248 120.974 120.570 0.259 0.000 2.163 124 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 124 I C 2.327 178.642 176.117 0.330 0.000 1.085 124 I CA 1.052 62.583 61.300 0.385 0.000 1.347 124 I CB -0.220 37.923 38.000 0.238 0.000 1.044 124 I HN 0.018 nan 8.210 nan 0.000 0.408 125 M N -0.432 119.261 119.600 0.155 0.000 2.213 125 M HA -0.186 4.292 4.480 -0.003 0.000 0.263 125 M C 1.887 178.267 176.300 0.134 0.000 1.062 125 M CA 1.459 56.832 55.300 0.122 0.000 1.105 125 M CB -0.209 32.386 32.600 -0.008 0.000 1.385 125 M HN 0.157 nan 8.290 nan 0.000 0.417 126 E N -0.281 119.986 120.200 0.112 0.000 2.307 126 E HA -0.014 4.334 4.350 -0.003 0.000 0.195 126 E C 1.685 178.304 176.600 0.033 0.000 0.975 126 E CA 0.768 57.208 56.400 0.066 0.000 0.878 126 E CB 0.065 29.792 29.700 0.045 0.000 0.845 126 E HN 0.601 nan 8.360 nan 0.000 0.488 127 Q N -0.976 118.847 119.800 0.037 0.000 2.391 127 Q HA 0.170 4.508 4.340 -0.003 0.000 0.211 127 Q C -0.124 175.669 176.000 -0.345 0.000 0.908 127 Q CA 0.187 55.896 55.803 -0.157 0.000 0.920 127 Q CB 0.631 29.234 28.738 -0.225 0.000 1.056 127 Q HN 0.048 nan 8.270 nan 0.000 0.523 128 F N 0.929 120.921 119.950 0.071 0.000 2.507 128 F HA 0.242 4.767 4.527 -0.003 0.000 0.327 128 F C 0.114 175.947 175.800 0.055 0.000 1.068 128 F CA -1.379 56.670 58.000 0.082 0.000 0.965 128 F CB 1.144 40.222 39.000 0.130 0.000 1.192 128 F HN -0.193 nan 8.300 nan 0.000 0.476 129 D N 2.617 123.157 120.400 0.233 0.000 2.458 129 D HA 0.140 4.778 4.640 -0.003 0.000 0.243 129 D C -0.119 176.158 176.300 -0.038 0.000 1.146 129 D CA 0.454 54.464 54.000 0.017 0.000 0.877 129 D CB 0.745 41.519 40.800 -0.044 0.000 1.176 129 D HN 0.060 nan 8.370 nan 0.000 0.461 130 I N 2.656 123.106 120.570 -0.201 0.000 2.377 130 I HA 0.268 4.437 4.170 -0.003 0.000 0.293 130 I C -0.187 175.710 176.117 -0.367 0.000 0.987 130 I CA -0.656 60.581 61.300 -0.105 0.000 1.185 130 I CB 0.403 38.426 38.000 0.038 0.000 1.341 130 I HN 0.235 nan 8.210 nan 0.000 0.455 131 Y N 2.699 123.003 120.300 0.007 0.000 2.524 131 Y HA 0.506 5.054 4.550 -0.003 0.000 0.344 131 Y C 0.311 176.189 175.900 -0.036 0.000 1.012 131 Y CA -0.722 57.368 58.100 -0.016 0.000 1.068 131 Y CB 2.102 40.559 38.460 -0.005 0.000 1.249 131 Y HN 0.390 nan 8.280 nan 0.000 0.468 132 S N 1.047 116.816 115.700 0.115 0.000 2.605 132 S HA 0.683 5.151 4.470 -0.003 0.000 0.308 132 S C -1.003 173.630 174.600 0.054 0.000 1.113 132 S CA -0.729 57.512 58.200 0.068 0.000 1.049 132 S CB 1.312 64.529 63.200 0.028 0.000 1.001 132 S HN 0.578 nan 8.310 nan 0.000 0.480 133 T N 5.212 119.808 114.554 0.069 0.000 2.928 133 T HA 0.487 4.836 4.350 -0.003 0.000 0.296 133 T C -2.977 171.747 174.700 0.039 0.000 1.000 133 T CA -1.377 60.750 62.100 0.045 0.000 0.989 133 T CB 1.930 70.831 68.868 0.055 0.000 1.005 133 T HN 0.266 nan 8.240 nan 0.000 0.442 134 P HA 0.457 nan 4.420 nan 0.000 0.281 134 P C -1.091 176.217 177.300 0.013 0.000 1.252 134 P CA -0.371 62.685 63.100 -0.073 0.000 0.778 134 P CB 0.887 32.488 31.700 -0.164 0.000 0.895 135 V N 3.144 123.089 119.914 0.052 0.000 2.733 135 V HA 0.286 4.405 4.120 -0.003 0.000 0.306 135 V C 0.192 176.257 176.094 -0.048 0.000 1.084 135 V CA -0.488 61.841 62.300 0.048 0.000 0.905 135 V CB 2.255 34.133 31.823 0.093 0.000 1.010 135 V HN 0.422 nan 8.190 nan 0.000 0.424 136 T N 6.339 120.795 114.554 -0.162 0.000 2.780 136 T HA 0.514 4.862 4.350 -0.003 0.000 0.294 136 T C -0.052 174.500 174.700 -0.245 0.000 0.949 136 T CA -0.119 61.768 62.100 -0.354 0.000 1.074 136 T CB 0.395 69.005 68.868 -0.430 0.000 0.910 136 T HN 0.444 nan 8.240 nan 0.000 0.501 137 M N 3.361 122.837 119.600 -0.207 0.000 2.363 137 M HA 0.567 5.046 4.480 -0.003 0.000 0.343 137 M C -0.867 175.342 176.300 -0.152 0.000 1.165 137 M CA -0.883 54.376 55.300 -0.069 0.000 1.046 137 M CB 1.839 34.534 32.600 0.159 0.000 1.648 137 M HN 0.235 nan 8.290 nan 0.000 0.452 138 V N 1.683 121.481 119.914 -0.194 0.000 2.733 138 V HA 0.226 4.344 4.120 -0.003 0.000 0.306 138 V C -0.714 175.155 176.094 -0.375 0.000 1.084 138 V CA -1.044 60.978 62.300 -0.464 0.000 0.905 138 V CB 2.194 33.644 31.823 -0.622 0.000 1.010 138 V HN 1.070 nan 8.190 nan 0.000 0.424 139 C N 4.174 123.025 119.300 -0.748 0.000 2.593 139 C HA 0.565 5.024 4.460 -0.003 0.000 0.409 139 C C 2.058 176.817 174.990 -0.386 0.000 1.304 139 C CA 0.338 59.011 59.018 -0.575 0.000 2.007 139 C CB 0.443 27.538 27.740 -1.075 0.000 2.614 139 C HN 1.144 nan 8.230 nan 0.000 0.585 140 A N 4.186 126.902 122.820 -0.172 0.000 1.986 140 A HA -0.026 4.292 4.320 -0.003 0.000 0.220 140 A C 2.084 179.613 177.584 -0.092 0.000 1.171 140 A CA 2.181 54.173 52.037 -0.076 0.000 0.640 140 A CB -0.947 18.058 19.000 0.009 0.000 0.811 140 A HN 1.365 nan 8.150 nan 0.000 0.451 141 G N -0.771 107.919 108.800 -0.183 0.000 2.848 141 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.208 141 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.208 141 G C 0.591 175.384 174.900 -0.180 0.000 1.152 141 G CA 0.181 45.232 45.100 -0.082 0.000 0.789 141 G HN 0.499 nan 8.290 nan 0.000 0.531 142 N N 0.900 119.378 118.700 -0.371 0.000 2.356 142 N HA -0.004 4.734 4.740 -0.003 0.000 0.252 142 N C 1.056 176.637 175.510 0.119 0.000 1.241 142 N CA 0.260 53.220 53.050 -0.149 0.000 0.861 142 N CB 0.015 38.422 38.487 -0.133 0.000 1.075 142 N HN 0.316 nan 8.380 nan 0.000 0.461 143 R N 0.019 120.663 120.500 0.240 0.000 3.878 143 R HA -0.258 4.080 4.340 -0.003 0.000 0.330 143 R C 1.186 177.613 176.300 0.212 0.000 1.186 143 R CA 1.025 57.286 56.100 0.268 0.000 0.885 143 R CB -1.383 29.098 30.300 0.301 0.000 1.377 143 R HN 0.683 nan 8.270 nan 0.000 0.523 144 R N 1.870 122.505 120.500 0.225 0.000 2.096 144 R HA -0.127 4.211 4.340 -0.003 0.000 0.235 144 R C 1.978 178.339 176.300 0.101 0.000 1.127 144 R CA 1.934 58.127 56.100 0.155 0.000 0.968 144 R CB -0.066 30.373 30.300 0.231 0.000 0.861 144 R HN 0.281 nan 8.270 nan 0.000 0.440 145 K N 0.700 121.161 120.400 0.102 0.000 2.103 145 K HA -0.197 4.122 4.320 -0.003 0.000 0.207 145 K C 1.697 178.322 176.600 0.042 0.000 1.048 145 K CA 1.970 58.277 56.287 0.033 0.000 0.930 145 K CB 0.010 32.508 32.500 -0.003 0.000 0.716 145 K HN 0.324 nan 8.250 nan 0.000 0.444 146 E N 0.233 120.483 120.200 0.083 0.000 2.097 146 E HA -0.251 4.098 4.350 -0.003 0.000 0.196 146 E C 2.231 178.863 176.600 0.053 0.000 1.000 146 E CA 1.520 57.973 56.400 0.088 0.000 0.804 146 E CB 0.010 29.849 29.700 0.233 0.000 0.740 146 E HN 0.445 nan 8.360 nan 0.000 0.454 147 Q N 0.163 119.987 119.800 0.040 0.000 2.083 147 Q HA -0.146 4.193 4.340 -0.003 0.000 0.198 147 Q C 1.996 178.122 176.000 0.209 0.000 0.969 147 Q CA 1.051 56.896 55.803 0.071 0.000 0.838 147 Q CB -0.230 28.434 28.738 -0.124 0.000 0.900 147 Q HN 0.181 nan 8.270 nan 0.000 0.436 148 N N 0.259 119.034 118.700 0.125 0.000 2.205 148 N HA -0.143 4.596 4.740 -0.003 0.000 0.186 148 N C 1.621 177.185 175.510 0.090 0.000 1.015 148 N CA 1.044 54.172 53.050 0.130 0.000 0.862 148 N CB 0.095 38.615 38.487 0.055 0.000 0.986 148 N HN 0.101 nan 8.380 nan 0.000 0.429 149 M N -0.489 119.141 119.600 0.049 0.000 2.296 149 M HA -0.057 4.421 4.480 -0.003 0.000 0.265 149 M C 1.737 178.049 176.300 0.020 0.000 1.064 149 M CA 0.710 56.018 55.300 0.014 0.000 1.109 149 M CB -0.653 31.930 32.600 -0.028 0.000 1.396 149 M HN 0.078 nan 8.290 nan 0.000 0.430 150 V N -0.295 119.644 119.914 0.042 0.000 2.379 150 V HA -0.058 4.060 4.120 -0.003 0.000 0.243 150 V C 1.045 177.079 176.094 -0.100 0.000 1.035 150 V CA 1.033 63.321 62.300 -0.020 0.000 1.035 150 V CB -0.082 31.725 31.823 -0.026 0.000 0.673 150 V HN 0.390 nan 8.190 nan 0.000 0.457 151 K N 0.628 121.011 120.400 -0.029 0.000 2.588 151 K HA 0.302 4.621 4.320 -0.003 0.000 0.250 151 K C -0.947 175.756 176.600 0.171 0.000 0.972 151 K CA -0.596 55.617 56.287 -0.125 0.000 0.821 151 K CB 1.365 33.447 32.500 -0.697 0.000 1.249 151 K HN 0.090 nan 8.250 nan 0.000 0.442 152 K N 1.592 122.051 120.400 0.099 0.000 2.436 152 K HA 0.263 4.581 4.320 -0.003 0.000 0.275 152 K C 0.294 177.029 176.600 0.225 0.000 0.999 152 K CA 0.194 56.563 56.287 0.138 0.000 0.980 152 K CB 0.974 33.514 32.500 0.068 0.000 0.919 152 K HN 0.732 nan 8.250 nan 0.000 0.484 153 G N 0.153 109.076 108.800 0.205 0.000 2.727 153 G HA2 0.608 4.566 3.960 -0.003 0.000 0.289 153 G HA3 0.608 4.566 3.960 -0.003 0.000 0.289 153 G C -1.500 173.473 174.900 0.122 0.000 1.418 153 G CA -0.858 44.363 45.100 0.201 0.000 0.818 153 G HN 0.665 nan 8.290 nan 0.000 0.486 154 A N -1.414 121.478 122.820 0.120 0.000 2.351 154 A HA 0.856 5.174 4.320 -0.003 0.000 0.257 154 A C 0.860 178.512 177.584 0.112 0.000 1.087 154 A CA 0.817 52.922 52.037 0.113 0.000 0.798 154 A CB 0.224 19.303 19.000 0.132 0.000 1.033 154 A HN 2.688 nan 8.150 nan 0.000 0.488 155 G N -0.831 108.040 108.800 0.119 0.000 2.576 155 G HA2 0.290 4.248 3.960 -0.003 0.000 0.686 155 G HA3 0.290 4.248 3.960 -0.003 0.000 0.686 155 G C -0.548 174.430 174.900 0.130 0.000 1.242 155 G CA -0.415 44.780 45.100 0.158 0.000 0.819 155 G HN 1.640 nan 8.290 nan 0.000 0.655 156 F N 1.599 121.534 119.950 -0.026 0.000 2.578 156 F HA 0.344 4.869 4.527 -0.003 0.000 0.376 156 F C 0.926 176.594 175.800 -0.220 0.000 1.085 156 F CA -0.342 57.530 58.000 -0.213 0.000 1.260 156 F CB 0.622 39.356 39.000 -0.444 0.000 1.095 156 F HN 0.359 nan 8.300 nan 0.000 0.573 157 N N 7.442 125.635 118.700 -0.844 0.000 2.895 157 N HA -0.014 4.724 4.740 -0.003 0.000 0.277 157 N C -1.049 174.120 175.510 -0.568 0.000 1.185 157 N CA -0.070 52.668 53.050 -0.520 0.000 1.106 157 N CB -0.255 38.003 38.487 -0.381 0.000 1.422 157 N HN 0.534 nan 8.380 nan 0.000 0.521 158 W N 0.553 121.765 121.300 -0.147 0.000 2.231 158 W HA 0.153 4.811 4.660 -0.003 0.000 0.341 158 W C 1.627 178.165 176.519 0.032 0.000 1.298 158 W CA -0.289 57.086 57.345 0.050 0.000 1.266 158 W CB 0.466 30.011 29.460 0.142 0.000 1.172 158 W HN 0.294 nan 8.180 nan 0.000 0.568 159 G N 0.967 109.959 108.800 0.319 0.000 3.152 159 G HA2 0.357 4.315 3.960 -0.003 0.000 0.157 159 G HA3 0.357 4.315 3.960 -0.003 0.000 0.157 159 G C 0.549 175.658 174.900 0.349 0.000 1.786 159 G CA 0.225 45.490 45.100 0.276 0.000 1.055 159 G HN 0.658 nan 8.290 nan 0.000 0.528 160 A N -1.182 121.847 122.820 0.349 0.000 2.390 160 A HA 0.645 4.964 4.320 -0.003 0.000 0.232 160 A C 1.538 179.345 177.584 0.372 0.000 1.233 160 A CA 1.114 53.362 52.037 0.350 0.000 0.907 160 A CB 0.210 19.398 19.000 0.314 0.000 0.967 160 A HN 1.100 nan 8.150 nan 0.000 0.512 161 A N -0.127 122.895 122.820 0.336 0.000 2.545 161 A HA 0.491 4.810 4.320 -0.003 0.000 0.277 161 A C 1.264 178.924 177.584 0.126 0.000 1.301 161 A CA 0.437 52.644 52.037 0.283 0.000 0.935 161 A CB -0.671 18.507 19.000 0.298 0.000 1.093 161 A HN 0.615 nan 8.150 nan 0.000 0.519 162 G N 0.175 108.952 108.800 -0.039 0.000 3.353 162 G HA2 0.393 4.352 3.960 -0.003 0.000 0.247 162 G HA3 0.393 4.352 3.960 -0.003 0.000 0.247 162 G C 0.121 174.349 174.900 -1.120 0.000 1.025 162 G CA 0.768 45.420 45.100 -0.746 0.000 1.863 162 G HN 0.410 nan 8.290 nan 0.000 0.635 163 T N -1.063 113.082 114.554 -0.682 0.000 2.932 163 T HA 0.655 5.004 4.350 -0.003 0.000 0.318 163 T C -1.023 173.444 174.700 -0.388 0.000 1.265 163 T CA -0.372 61.368 62.100 -0.600 0.000 1.036 163 T CB 1.755 70.263 68.868 -0.600 0.000 1.209 163 T HN 0.111 nan 8.240 nan 0.000 0.484 164 S N 1.469 116.892 115.700 -0.462 0.000 2.550 164 S HA 0.714 5.183 4.470 -0.003 0.000 0.270 164 S C -1.267 172.902 174.600 -0.718 0.000 1.145 164 S CA -0.768 57.017 58.200 -0.692 0.000 0.852 164 S CB 2.214 64.838 63.200 -0.960 0.000 1.119 164 S HN 0.840 nan 8.310 nan 0.000 0.465 165 T N 2.260 116.386 114.554 -0.713 0.000 2.824 165 T HA 0.783 5.132 4.350 -0.003 0.000 0.282 165 T C -0.808 173.656 174.700 -0.393 0.000 0.993 165 T CA -0.533 61.190 62.100 -0.629 0.000 0.967 165 T CB 1.469 69.705 68.868 -1.053 0.000 0.960 165 T HN 0.507 nan 8.240 nan 0.000 0.441 166 S N 1.834 117.339 115.700 -0.325 0.000 2.588 166 S HA 0.581 5.050 4.470 -0.003 0.000 0.275 166 S C -0.857 173.464 174.600 -0.466 0.000 1.130 166 S CA -0.912 56.989 58.200 -0.499 0.000 0.855 166 S CB 1.182 63.787 63.200 -0.991 0.000 1.116 166 S HN 0.540 nan 8.310 nan 0.000 0.472 167 L N 1.806 122.787 121.223 -0.403 0.000 2.313 167 L HA 0.347 4.685 4.340 -0.003 0.000 0.282 167 L C -1.192 175.422 176.870 -0.427 0.000 1.092 167 L CA -0.007 54.695 54.840 -0.230 0.000 0.831 167 L CB 0.181 42.278 42.059 0.062 0.000 1.159 167 L HN 0.614 nan 8.230 nan 0.000 0.442 168 W N 2.581 123.810 121.300 -0.119 0.000 2.478 168 W HA 0.470 5.128 4.660 -0.003 0.000 0.318 168 W C -0.042 176.380 176.519 -0.163 0.000 1.062 168 W CA -0.454 56.784 57.345 -0.178 0.000 1.210 168 W CB 1.849 31.199 29.460 -0.184 0.000 1.325 168 W HN 0.263 nan 8.180 nan 0.000 0.496 169 T N 2.310 116.828 114.554 -0.059 0.000 2.807 169 T HA 0.810 5.158 4.350 -0.003 0.000 0.279 169 T C 0.146 174.555 174.700 -0.485 0.000 0.993 169 T CA -0.375 61.604 62.100 -0.201 0.000 0.970 169 T CB 1.408 70.132 68.868 -0.240 0.000 0.950 169 T HN 0.763 nan 8.240 nan 0.000 0.441 170 G N 0.605 109.213 108.800 -0.319 0.000 2.336 170 G HA2 0.431 4.390 3.960 -0.003 0.000 0.286 170 G HA3 0.431 4.390 3.960 -0.003 0.000 0.286 170 G C -0.665 174.279 174.900 0.072 0.000 1.269 170 G CA -0.141 44.788 45.100 -0.285 0.000 0.873 170 G HN 1.095 nan 8.290 nan 0.000 0.494 171 C N -0.691 118.689 119.300 0.133 0.000 2.354 171 C HA 0.894 5.352 4.460 -0.003 0.000 0.381 171 C C 0.657 175.704 174.990 0.094 0.000 1.240 171 C CA -1.120 58.007 59.018 0.180 0.000 2.089 171 C CB 0.669 28.464 27.740 0.092 0.000 2.234 171 C HN 0.719 nan 8.230 nan 0.000 0.544 172 M N 2.324 121.985 119.600 0.102 0.000 2.162 172 M HA 0.187 4.666 4.480 -0.003 0.000 0.356 172 M C 0.785 177.058 176.300 -0.045 0.000 1.303 172 M CA -0.624 54.670 55.300 -0.010 0.000 1.116 172 M CB 0.790 33.373 32.600 -0.028 0.000 1.632 172 M HN 0.964 nan 8.290 nan 0.000 0.469 173 L N 4.731 125.923 121.223 -0.051 0.000 2.079 173 L HA -0.041 4.297 4.340 -0.003 0.000 0.210 173 L C 1.943 178.798 176.870 -0.025 0.000 1.081 173 L CA 2.341 57.151 54.840 -0.050 0.000 0.752 173 L CB -0.917 41.125 42.059 -0.028 0.000 0.896 173 L HN 0.887 nan 8.230 nan 0.000 0.433 174 G N -1.205 107.592 108.800 -0.004 0.000 2.422 174 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.218 174 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.218 174 G C 1.245 176.179 174.900 0.057 0.000 1.146 174 G CA 0.861 45.975 45.100 0.023 0.000 0.769 174 G HN 0.426 nan 8.290 nan 0.000 0.547 175 D N 0.149 120.593 120.400 0.073 0.000 2.117 175 D HA -0.077 4.561 4.640 -0.003 0.000 0.197 175 D C 2.748 179.173 176.300 0.209 0.000 0.987 175 D CA 0.590 54.699 54.000 0.183 0.000 0.829 175 D CB -0.406 40.572 40.800 0.296 0.000 0.961 175 D HN 0.203 nan 8.370 nan 0.000 0.460 176 V N 1.287 121.180 119.914 -0.036 0.000 2.358 176 V HA -0.188 3.930 4.120 -0.003 0.000 0.246 176 V C 2.363 178.565 176.094 0.179 0.000 1.047 176 V CA 0.965 63.236 62.300 -0.048 0.000 1.035 176 V CB -0.182 31.497 31.823 -0.241 0.000 0.658 176 V HN 0.187 nan 8.190 nan 0.000 0.452 177 I N 0.951 121.575 120.570 0.091 0.000 2.286 177 I HA -0.095 4.073 4.170 -0.003 0.000 0.245 177 I C 2.698 178.894 176.117 0.132 0.000 1.104 177 I CA 1.829 63.186 61.300 0.096 0.000 1.397 177 I CB -1.953 36.068 38.000 0.035 0.000 1.072 177 I HN 0.383 nan 8.210 nan 0.000 0.417 178 G N 1.071 109.944 108.800 0.123 0.000 2.469 178 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.220 178 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.220 178 G C 1.806 176.780 174.900 0.124 0.000 1.136 178 G CA 1.053 46.218 45.100 0.109 0.000 0.759 178 G HN 0.367 nan 8.290 nan 0.000 0.562 179 K N 0.551 121.063 120.400 0.187 0.000 2.147 179 K HA 0.114 4.433 4.320 -0.003 0.000 0.205 179 K C 2.534 179.185 176.600 0.085 0.000 1.049 179 K CA 1.156 57.513 56.287 0.116 0.000 0.936 179 K CB -0.237 32.337 32.500 0.124 0.000 0.722 179 K HN 0.230 nan 8.250 nan 0.000 0.446 180 A N 0.917 123.878 122.820 0.234 0.000 2.169 180 A HA 0.053 4.371 4.320 -0.003 0.000 0.212 180 A C -0.198 177.448 177.584 0.103 0.000 1.153 180 A CA 0.277 52.448 52.037 0.224 0.000 0.756 180 A CB -0.229 18.946 19.000 0.292 0.000 0.813 180 A HN 0.425 nan 8.150 nan 0.000 0.471 181 R N -1.609 118.936 120.500 0.075 0.000 2.873 181 R HA -0.106 4.232 4.340 -0.003 0.000 0.281 181 R C -2.800 173.515 176.300 0.025 0.000 0.933 181 R CA 0.268 56.392 56.100 0.040 0.000 0.712 181 R CB -1.920 28.395 30.300 0.025 0.000 1.780 181 R HN 0.306 nan 8.270 nan 0.000 0.488 182 P HA -0.014 nan 4.420 nan 0.000 0.269 182 P C 0.221 177.514 177.300 -0.012 0.000 1.209 182 P CA -0.095 63.002 63.100 -0.005 0.000 0.776 182 P CB 0.989 32.680 31.700 -0.014 0.000 0.876 183 S N 2.035 117.722 115.700 -0.023 0.000 2.563 183 S HA -0.039 4.429 4.470 -0.003 0.000 0.284 183 S C 1.299 175.885 174.600 -0.023 0.000 1.331 183 S CA -0.030 58.157 58.200 -0.022 0.000 1.047 183 S CB -0.020 63.161 63.200 -0.030 0.000 0.859 183 S HN 0.288 nan 8.310 nan 0.000 0.514 184 K N 2.860 123.250 120.400 -0.018 0.000 2.211 184 K HA -0.090 4.229 4.320 -0.003 0.000 0.204 184 K C 1.873 178.460 176.600 -0.022 0.000 1.047 184 K CA 1.244 57.520 56.287 -0.018 0.000 0.935 184 K CB -0.109 32.383 32.500 -0.012 0.000 0.728 184 K HN 0.597 nan 8.250 nan 0.000 0.452 185 R N 0.476 120.963 120.500 -0.021 0.000 2.299 185 R HA 0.114 4.452 4.340 -0.003 0.000 0.197 185 R C 0.569 176.854 176.300 -0.024 0.000 0.971 185 R CA -0.107 55.981 56.100 -0.019 0.000 1.030 185 R CB 0.150 30.442 30.300 -0.013 0.000 0.932 185 R HN 0.038 nan 8.270 nan 0.000 0.477 186 A N 1.131 123.928 122.820 -0.038 0.000 2.407 186 A HA 0.191 4.510 4.320 -0.003 0.000 0.248 186 A C 0.710 178.256 177.584 -0.064 0.000 1.082 186 A CA -0.089 51.919 52.037 -0.048 0.000 0.785 186 A CB 0.474 19.436 19.000 -0.064 0.000 1.020 186 A HN 0.150 nan 8.150 nan 0.000 0.489 187 R N 0.080 120.547 120.500 -0.055 0.000 2.576 187 R HA 0.256 4.594 4.340 -0.003 0.000 0.237 187 R C -1.126 174.902 176.300 -0.453 0.000 0.917 187 R CA 0.459 56.431 56.100 -0.213 0.000 1.002 187 R CB 0.246 30.457 30.300 -0.149 0.000 1.428 187 R HN 0.661 nan 8.270 nan 0.000 0.603 188 F N -0.369 119.514 119.950 -0.113 0.000 2.613 188 F HA 0.485 5.010 4.527 -0.003 0.000 0.314 188 F C -0.200 175.532 175.800 -0.113 0.000 1.075 188 F CA -1.149 56.793 58.000 -0.097 0.000 0.945 188 F CB 2.152 41.161 39.000 0.015 0.000 1.310 188 F HN -0.465 nan 8.300 nan 0.000 0.467 189 V N 1.939 121.950 119.914 0.162 0.000 2.350 189 V HA 0.269 4.387 4.120 -0.003 0.000 0.285 189 V C -1.038 175.202 176.094 0.243 0.000 1.014 189 V CA -0.891 61.462 62.300 0.088 0.000 0.831 189 V CB 0.726 32.574 31.823 0.041 0.000 1.000 189 V HN 0.521 nan 8.190 nan 0.000 0.433 190 W N 5.049 126.339 121.300 -0.016 0.000 2.261 190 W HA 0.654 5.312 4.660 -0.003 0.000 0.323 190 W C -0.009 176.491 176.519 -0.031 0.000 1.243 190 W CA -1.472 55.837 57.345 -0.059 0.000 1.210 190 W CB 0.293 29.698 29.460 -0.092 0.000 1.149 190 W HN 0.363 nan 8.180 nan 0.000 0.562 191 M N 1.889 121.605 119.600 0.193 0.000 2.326 191 M HA 0.307 4.785 4.480 -0.003 0.000 0.306 191 M C -0.498 175.870 176.300 0.114 0.000 1.054 191 M CA -0.457 54.923 55.300 0.133 0.000 0.922 191 M CB 2.765 35.432 32.600 0.111 0.000 1.632 191 M HN 0.418 nan 8.290 nan 0.000 0.436 192 E N 1.246 121.526 120.200 0.133 0.000 2.256 192 E HA 0.670 5.018 4.350 -0.003 0.000 0.268 192 E C -0.826 175.892 176.600 0.197 0.000 0.877 192 E CA -0.584 55.899 56.400 0.140 0.000 0.757 192 E CB 2.150 31.921 29.700 0.118 0.000 1.183 192 E HN 0.859 nan 8.360 nan 0.000 0.418 193 G N 1.306 110.260 108.800 0.257 0.000 2.477 193 G HA2 0.462 4.421 3.960 -0.003 0.000 0.304 193 G HA3 0.462 4.421 3.960 -0.003 0.000 0.304 193 G C 0.380 175.467 174.900 0.311 0.000 1.175 193 G CA -0.013 45.297 45.100 0.350 0.000 0.907 193 G HN 0.570 nan 8.290 nan 0.000 0.509 194 A N 0.130 123.186 122.820 0.393 0.000 2.238 194 A HA 0.175 4.493 4.320 -0.003 0.000 0.208 194 A C 1.048 178.706 177.584 0.122 0.000 1.177 194 A CA 0.582 52.781 52.037 0.270 0.000 0.804 194 A CB -0.499 18.761 19.000 0.433 0.000 0.823 194 A HN 0.721 nan 8.150 nan 0.000 0.482 195 D N -0.759 119.706 120.400 0.108 0.000 2.377 195 D HA 0.168 4.806 4.640 -0.003 0.000 0.245 195 D C -0.387 175.920 176.300 0.011 0.000 1.196 195 D CA -0.508 53.451 54.000 -0.069 0.000 0.962 195 D CB 0.423 41.130 40.800 -0.155 0.000 1.127 195 D HN 0.047 nan 8.370 nan 0.000 0.471 196 N N 0.114 118.799 118.700 -0.024 0.000 2.733 196 N HA 0.248 4.986 4.740 -0.003 0.000 0.271 196 N C -2.752 172.773 175.510 0.025 0.000 1.720 196 N CA -1.320 51.741 53.050 0.018 0.000 0.803 196 N CB 0.690 39.178 38.487 0.001 0.000 1.208 196 N HN 0.137 nan 8.380 nan 0.000 0.498 197 P HA 0.162 nan 4.420 nan 0.000 0.293 197 P C 0.702 178.069 177.300 0.111 0.000 1.298 197 P CA -0.247 62.905 63.100 0.088 0.000 0.757 197 P CB 0.562 32.320 31.700 0.096 0.000 1.262 198 A N 0.159 123.043 122.820 0.106 0.000 1.978 198 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 198 A C 1.529 179.037 177.584 -0.127 0.000 1.170 198 A CA 1.587 53.612 52.037 -0.019 0.000 0.636 198 A CB -1.058 17.911 19.000 -0.052 0.000 0.810 198 A HN 0.562 nan 8.150 nan 0.000 0.448 199 N N -0.292 118.325 118.700 -0.138 0.000 2.321 199 N HA 0.344 5.082 4.740 -0.003 0.000 0.242 199 N C 0.659 176.136 175.510 -0.055 0.000 1.141 199 N CA 0.887 53.691 53.050 -0.411 0.000 0.864 199 N CB 0.563 38.203 38.487 -1.413 0.000 1.100 199 N HN 0.643 nan 8.380 nan 0.000 0.510 200 G N 0.768 109.622 108.800 0.090 0.000 2.660 200 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.247 200 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.247 200 G C -0.449 174.585 174.900 0.222 0.000 1.328 200 G CA -0.531 44.640 45.100 0.119 0.000 0.884 200 G HN 0.377 nan 8.290 nan 0.000 0.531 201 A N -0.542 122.376 122.820 0.163 0.000 2.565 201 A HA 0.460 4.778 4.320 -0.003 0.000 0.237 201 A C 0.147 177.858 177.584 0.212 0.000 1.053 201 A CA 0.829 52.963 52.037 0.163 0.000 0.755 201 A CB 0.018 19.095 19.000 0.128 0.000 0.980 201 A HN 1.938 nan 8.150 nan 0.000 0.506 202 Y N 1.917 122.226 120.300 0.015 0.000 2.442 202 Y HA 0.444 4.993 4.550 -0.003 0.000 0.330 202 Y C 0.750 176.676 175.900 0.043 0.000 1.129 202 Y CA 1.111 59.156 58.100 -0.091 0.000 1.365 202 Y CB 0.540 38.853 38.460 -0.246 0.000 1.233 202 Y HN 0.830 nan 8.280 nan 0.000 0.529 203 G N 3.289 111.818 108.800 -0.451 0.000 2.718 203 G HA2 0.515 4.474 3.960 -0.003 0.000 0.295 203 G HA3 0.515 4.474 3.960 -0.003 0.000 0.295 203 G C -1.333 173.306 174.900 -0.434 0.000 1.421 203 G CA -0.175 44.757 45.100 -0.280 0.000 0.902 203 G HN 0.779 nan 8.290 nan 0.000 0.501 204 T N -1.968 112.431 114.554 -0.258 0.000 2.626 204 T HA 0.688 5.036 4.350 -0.003 0.000 0.285 204 T C -1.063 173.531 174.700 -0.177 0.000 1.194 204 T CA 0.402 62.367 62.100 -0.226 0.000 1.112 204 T CB 0.819 69.659 68.868 -0.047 0.000 1.714 204 T HN 1.982 nan 8.240 nan 0.000 0.457 205 C N 0.616 119.878 119.300 -0.064 0.000 3.321 205 C HA 0.954 5.412 4.460 -0.003 0.000 0.329 205 C C -1.642 173.495 174.990 0.246 0.000 1.394 205 C CA -0.930 58.136 59.018 0.079 0.000 1.291 205 C CB 0.276 28.006 27.740 -0.017 0.000 1.606 205 C HN 1.042 nan 8.230 nan 0.000 0.463 206 I N 0.445 121.145 120.570 0.217 0.000 2.913 206 I HA 0.581 4.749 4.170 -0.003 0.000 0.302 206 I C -0.180 175.855 176.117 -0.137 0.000 1.246 206 I CA -0.622 60.708 61.300 0.049 0.000 1.010 206 I CB 2.082 40.134 38.000 0.087 0.000 1.259 206 I HN 0.863 nan 8.210 nan 0.000 0.434 207 R N 4.161 124.257 120.500 -0.673 0.000 2.585 207 R HA 0.062 4.401 4.340 -0.003 0.000 0.275 207 R C 0.897 176.932 176.300 -0.442 0.000 1.018 207 R CA -0.168 55.386 56.100 -0.909 0.000 1.072 207 R CB 0.277 29.717 30.300 -1.433 0.000 0.953 207 R HN 0.591 nan 8.270 nan 0.000 0.419 208 L N 3.477 124.482 121.223 -0.364 0.000 2.042 208 L HA -0.231 4.108 4.340 -0.003 0.000 0.210 208 L C 2.144 178.968 176.870 -0.077 0.000 1.076 208 L CA 2.355 57.099 54.840 -0.161 0.000 0.749 208 L CB -0.596 41.374 42.059 -0.149 0.000 0.893 208 L HN 0.818 nan 8.230 nan 0.000 0.432 209 S N -1.936 113.710 115.700 -0.090 0.000 2.399 209 S HA -0.210 4.258 4.470 -0.003 0.000 0.231 209 S C 1.747 176.459 174.600 0.187 0.000 1.022 209 S CA 0.979 59.202 58.200 0.039 0.000 0.983 209 S CB -1.114 62.114 63.200 0.048 0.000 0.803 209 S HN 0.585 nan 8.310 nan 0.000 0.480 210 W N 1.465 122.697 121.300 -0.114 0.000 2.388 210 W HA 0.147 4.805 4.660 -0.003 0.000 0.294 210 W C 2.771 179.250 176.519 -0.066 0.000 1.212 210 W CA -0.942 56.352 57.345 -0.085 0.000 1.271 210 W CB -1.640 27.768 29.460 -0.087 0.000 1.126 210 W HN 0.357 nan 8.180 nan 0.000 0.535 211 C N -0.171 119.225 119.300 0.160 0.000 2.422 211 C HA -0.182 4.277 4.460 -0.003 0.000 0.279 211 C C 2.419 177.434 174.990 0.041 0.000 1.305 211 C CA 0.731 59.791 59.018 0.071 0.000 1.757 211 C CB -1.171 26.590 27.740 0.036 0.000 1.962 211 C HN 0.184 nan 8.230 nan 0.000 0.499 212 M N 0.337 119.962 119.600 0.043 0.000 2.561 212 M HA 0.153 4.631 4.480 -0.003 0.000 0.238 212 M C 0.130 176.439 176.300 0.014 0.000 1.131 212 M CA 0.570 55.885 55.300 0.025 0.000 1.046 212 M CB -1.146 31.467 32.600 0.022 0.000 1.532 212 M HN 0.277 nan 8.290 nan 0.000 0.497 213 D N 1.739 122.147 120.400 0.014 0.000 2.347 213 D HA 0.216 4.854 4.640 -0.003 0.000 0.235 213 D C -1.869 174.406 176.300 -0.042 0.000 1.149 213 D CA -2.003 51.987 54.000 -0.017 0.000 0.850 213 D CB 1.880 42.657 40.800 -0.038 0.000 1.061 213 D HN -0.051 nan 8.370 nan 0.000 0.487 214 P HA -0.093 nan 4.420 nan 0.000 0.222 214 P C 0.899 178.157 177.300 -0.070 0.000 1.147 214 P CA 0.705 63.768 63.100 -0.062 0.000 0.790 214 P CB 0.413 32.090 31.700 -0.038 0.000 0.780 215 E N -0.488 119.672 120.200 -0.067 0.000 2.268 215 E HA -0.095 4.254 4.350 -0.003 0.000 0.195 215 E C 1.896 178.441 176.600 -0.092 0.000 0.995 215 E CA 0.785 57.141 56.400 -0.074 0.000 0.836 215 E CB -0.187 29.464 29.700 -0.081 0.000 0.763 215 E HN 0.386 nan 8.360 nan 0.000 0.491 216 R N -0.379 120.058 120.500 -0.105 0.000 2.223 216 R HA 0.076 4.414 4.340 -0.003 0.000 0.198 216 R C 0.985 177.236 176.300 -0.082 0.000 0.984 216 R CA 0.221 56.254 56.100 -0.112 0.000 1.018 216 R CB -0.172 30.049 30.300 -0.130 0.000 0.945 216 R HN 0.055 nan 8.270 nan 0.000 0.479 217 C N 2.285 121.531 119.300 -0.090 0.000 4.028 217 C HA -0.161 4.297 4.460 -0.003 0.000 0.300 217 C C 0.479 175.411 174.990 -0.097 0.000 1.399 217 C CA -0.411 58.538 59.018 -0.115 0.000 2.051 217 C CB -2.368 25.306 27.740 -0.110 0.000 1.318 217 C HN 0.314 nan 8.230 nan 0.000 0.696 218 I N 2.314 122.844 120.570 -0.067 0.000 2.471 218 I HA 0.268 4.437 4.170 -0.003 0.000 0.286 218 I C 0.751 176.824 176.117 -0.074 0.000 1.079 218 I CA 0.817 62.085 61.300 -0.053 0.000 1.398 218 I CB 0.637 38.640 38.000 0.005 0.000 1.403 218 I HN 0.419 nan 8.210 nan 0.000 0.530 219 M N 6.593 126.135 119.600 -0.097 0.000 2.664 219 M HA 0.545 5.023 4.480 -0.003 0.000 0.314 219 M C -0.738 175.507 176.300 -0.092 0.000 1.200 219 M CA -0.697 54.550 55.300 -0.088 0.000 0.916 219 M CB 2.686 35.231 32.600 -0.091 0.000 1.717 219 M HN 0.353 nan 8.290 nan 0.000 0.470 220 I N 1.675 122.211 120.570 -0.056 0.000 2.354 220 I HA 0.491 4.660 4.170 -0.003 0.000 0.286 220 I C -0.290 175.819 176.117 -0.014 0.000 1.007 220 I CA -0.515 60.764 61.300 -0.035 0.000 1.167 220 I CB 1.309 39.308 38.000 -0.001 0.000 1.320 220 I HN 0.690 nan 8.210 nan 0.000 0.458 221 A N 5.612 128.396 122.820 -0.060 0.000 2.324 221 A HA 0.623 4.941 4.320 -0.003 0.000 0.330 221 A C -0.385 177.202 177.584 0.005 0.000 1.165 221 A CA -0.361 51.624 52.037 -0.087 0.000 0.813 221 A CB 0.532 19.534 19.000 0.003 0.000 1.197 221 A HN 0.788 nan 8.150 nan 0.000 0.484 222 Y N -1.006 119.312 120.300 0.029 0.000 2.563 222 Y HA 0.454 5.003 4.550 -0.003 0.000 0.250 222 Y C 0.197 176.049 175.900 -0.079 0.000 1.126 222 Y CA -0.431 57.686 58.100 0.027 0.000 1.231 222 Y CB -0.031 38.495 38.460 0.109 0.000 1.288 222 Y HN 0.561 nan 8.280 nan 0.000 0.537 223 Q N 1.493 121.101 119.800 -0.320 0.000 2.397 223 Q HA 0.422 4.760 4.340 -0.003 0.000 0.275 223 Q C -1.600 174.167 176.000 -0.388 0.000 1.090 223 Q CA -0.904 54.665 55.803 -0.391 0.000 0.809 223 Q CB 3.300 31.679 28.738 -0.597 0.000 1.362 223 Q HN 0.356 nan 8.270 nan 0.000 0.431 224 Q N 1.662 121.127 119.800 -0.557 0.000 2.292 224 Q HA 0.261 4.600 4.340 -0.003 0.000 0.270 224 Q C -1.012 174.521 176.000 -0.779 0.000 1.024 224 Q CA -0.121 55.152 55.803 -0.883 0.000 0.768 224 Q CB 0.880 28.987 28.738 -1.052 0.000 1.250 224 Q HN 0.816 nan 8.270 nan 0.000 0.447 225 N N 3.053 121.313 118.700 -0.733 0.000 2.708 225 N HA -0.309 4.429 4.740 -0.003 0.000 0.251 225 N C 0.470 175.396 175.510 -0.974 0.000 1.017 225 N CA 0.440 53.148 53.050 -0.570 0.000 0.742 225 N CB -0.850 37.402 38.487 -0.391 0.000 0.943 225 N HN 1.072 nan 8.380 nan 0.000 0.539 226 G N -0.753 107.134 108.800 -1.521 0.000 2.184 226 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.264 226 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.264 226 G C -0.167 174.177 174.900 -0.927 0.000 0.975 226 G CA 0.793 44.679 45.100 -2.023 0.000 0.642 226 G HN 0.603 nan 8.290 nan 0.000 0.536 227 E N -0.753 119.052 120.200 -0.658 0.000 2.204 227 E HA 0.435 4.783 4.350 -0.003 0.000 0.276 227 E C -0.108 176.286 176.600 -0.344 0.000 0.974 227 E CA -1.133 55.039 56.400 -0.380 0.000 0.815 227 E CB 0.816 30.368 29.700 -0.246 0.000 1.119 227 E HN 0.332 nan 8.360 nan 0.000 0.393 228 W N 2.353 123.595 121.300 -0.096 0.000 2.293 228 W HA -0.036 4.623 4.660 -0.002 0.000 0.342 228 W C 0.387 176.875 176.519 -0.052 0.000 1.274 228 W CA -0.224 57.103 57.345 -0.029 0.000 1.290 228 W CB 0.116 29.584 29.460 0.013 0.000 1.176 228 W HN 0.284 nan 8.180 nan 0.000 0.570 229 L N 3.790 125.132 121.223 0.199 0.000 2.485 229 L HA 0.008 4.347 4.340 -0.003 0.000 0.275 229 L C 0.803 177.785 176.870 0.187 0.000 1.207 229 L CA -0.082 54.800 54.840 0.071 0.000 0.855 229 L CB -0.152 41.946 42.059 0.064 0.000 1.114 229 L HN 0.432 nan 8.230 nan 0.000 0.485 230 H N 3.212 122.329 119.070 0.078 0.000 2.615 230 H HA 0.043 4.598 4.556 -0.002 0.000 0.363 230 H C -1.481 173.887 175.328 0.066 0.000 1.148 230 H CA -1.709 54.385 56.048 0.077 0.000 1.401 230 H CB 0.775 30.599 29.762 0.104 0.000 1.461 230 H HN 0.425 nan 8.280 nan 0.000 0.588 231 P HA -0.222 nan 4.420 nan 0.000 0.216 231 P C 0.977 178.475 177.300 0.330 0.000 1.157 231 P CA 1.339 64.582 63.100 0.239 0.000 0.880 231 P CB 0.211 32.032 31.700 0.201 0.000 0.791 232 D N -2.056 118.424 120.400 0.133 0.000 2.263 232 D HA -0.139 4.499 4.640 -0.003 0.000 0.208 232 D C 1.042 177.168 176.300 -0.290 0.000 0.971 232 D CA 1.210 55.193 54.000 -0.029 0.000 0.867 232 D CB -0.431 40.235 40.800 -0.224 0.000 0.929 232 D HN 0.423 nan 8.370 nan 0.000 0.492 233 H N -2.041 117.010 119.070 -0.032 0.000 2.542 233 H HA 0.378 4.932 4.556 -0.003 0.000 0.283 233 H C 1.172 176.278 175.328 -0.369 0.000 1.059 233 H CA 0.317 56.231 56.048 -0.223 0.000 1.162 233 H CB 1.038 30.671 29.762 -0.214 0.000 1.539 233 H HN 0.117 nan 8.280 nan 0.000 0.543 234 G N 1.174 109.691 108.800 -0.471 0.000 2.159 234 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.170 234 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.170 234 G C 0.142 174.758 174.900 -0.475 0.000 1.007 234 G CA -0.381 44.121 45.100 -0.996 0.000 0.672 234 G HN 0.354 nan 8.290 nan 0.000 0.507 235 K N 1.306 121.655 120.400 -0.085 0.000 2.543 235 K HA 0.120 4.438 4.320 -0.003 0.000 0.279 235 K C -1.075 175.380 176.600 -0.242 0.000 1.001 235 K CA 0.165 56.411 56.287 -0.069 0.000 1.088 235 K CB 0.805 33.306 32.500 0.001 0.000 0.863 235 K HN 0.139 nan 8.250 nan 0.000 0.488 236 P HA 0.113 nan 4.420 nan 0.000 0.267 236 P C -0.834 176.353 177.300 -0.189 0.000 1.289 236 P CA -0.021 62.897 63.100 -0.303 0.000 0.866 236 P CB 0.381 31.880 31.700 -0.334 0.000 1.309 237 L N 0.518 121.553 121.223 -0.314 0.000 2.549 237 L HA 0.511 4.850 4.340 -0.003 0.000 0.259 237 L C -0.878 175.912 176.870 -0.134 0.000 0.934 237 L CA -0.769 54.003 54.840 -0.113 0.000 0.865 237 L CB 2.139 44.175 42.059 -0.038 0.000 1.352 237 L HN -0.090 nan 8.230 nan 0.000 0.410 238 R N 2.942 123.375 120.500 -0.112 0.000 2.799 238 R HA 0.887 5.225 4.340 -0.003 0.000 0.270 238 R C -1.758 174.451 176.300 -0.152 0.000 1.010 238 R CA -0.963 55.032 56.100 -0.175 0.000 0.916 238 R CB 1.636 31.748 30.300 -0.312 0.000 1.228 238 R HN 0.259 nan 8.270 nan 0.000 0.469 239 V N 1.555 121.380 119.914 -0.149 0.000 2.607 239 V HA 0.353 4.471 4.120 -0.003 0.000 0.289 239 V C -0.372 175.550 176.094 -0.287 0.000 1.053 239 V CA -0.587 61.621 62.300 -0.154 0.000 0.996 239 V CB 1.575 33.359 31.823 -0.066 0.000 0.995 239 V HN 0.505 nan 8.190 nan 0.000 0.476 240 V N 6.088 125.798 119.914 -0.340 0.000 2.407 240 V HA 0.471 4.589 4.120 -0.003 0.000 0.291 240 V C -0.243 175.686 176.094 -0.276 0.000 1.018 240 V CA -0.311 61.694 62.300 -0.492 0.000 0.842 240 V CB 1.635 32.938 31.823 -0.866 0.000 0.996 240 V HN 0.660 nan 8.190 nan 0.000 0.426 241 I N 6.968 127.423 120.570 -0.191 0.000 2.388 241 I HA 0.348 4.517 4.170 -0.003 0.000 0.281 241 I C -2.459 173.624 176.117 -0.057 0.000 1.046 241 I CA -1.896 59.367 61.300 -0.061 0.000 1.187 241 I CB 1.748 39.778 38.000 0.051 0.000 1.351 241 I HN 0.377 nan 8.210 nan 0.000 0.472 242 P HA 0.100 nan 4.420 nan 0.000 0.269 242 P C 0.959 178.245 177.300 -0.024 0.000 1.209 242 P CA 0.522 63.587 63.100 -0.058 0.000 0.776 242 P CB 0.727 32.393 31.700 -0.056 0.000 0.876 243 G N 0.375 109.165 108.800 -0.016 0.000 2.168 243 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.263 243 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.263 243 G C -0.041 174.890 174.900 0.052 0.000 0.977 243 G CA 0.050 45.155 45.100 0.009 0.000 0.659 243 G HN 0.543 nan 8.290 nan 0.000 0.533 244 V N 1.645 121.600 119.914 0.068 0.000 2.823 244 V HA 0.638 4.757 4.120 -0.003 0.000 0.312 244 V C 1.051 177.192 176.094 0.078 0.000 1.072 244 V CA -0.770 61.617 62.300 0.146 0.000 0.937 244 V CB 1.944 33.917 31.823 0.250 0.000 1.013 244 V HN 0.675 nan 8.190 nan 0.000 0.430 245 I N 0.944 121.564 120.570 0.083 0.000 2.932 245 I HA 0.246 4.414 4.170 -0.003 0.000 0.295 245 I C 1.618 177.757 176.117 0.038 0.000 1.227 245 I CA 0.677 61.994 61.300 0.030 0.000 1.429 245 I CB 0.082 38.099 38.000 0.027 0.000 1.339 245 I HN 0.695 nan 8.210 nan 0.000 0.589 246 G N 3.605 112.422 108.800 0.030 0.000 2.450 246 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.220 246 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.220 246 G C 1.450 176.395 174.900 0.076 0.000 1.130 246 G CA 0.746 45.885 45.100 0.064 0.000 0.760 246 G HN 1.047 nan 8.290 nan 0.000 0.557 247 G N 0.623 109.493 108.800 0.117 0.000 2.517 247 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.222 247 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.222 247 G C 1.825 176.867 174.900 0.236 0.000 1.109 247 G CA 0.691 45.916 45.100 0.208 0.000 0.746 247 G HN 0.380 nan 8.290 nan 0.000 0.576 248 R N 0.332 120.923 120.500 0.151 0.000 2.280 248 R HA 0.142 4.481 4.340 -0.003 0.000 0.195 248 R C 0.709 177.073 176.300 0.106 0.000 0.935 248 R CA 0.010 56.205 56.100 0.159 0.000 1.033 248 R CB -0.185 30.227 30.300 0.186 0.000 0.964 248 R HN 0.170 nan 8.270 nan 0.000 0.489 249 S N 1.758 117.478 115.700 0.034 0.000 3.869 249 S HA 0.168 4.637 4.470 -0.003 0.000 0.241 249 S C 0.109 174.653 174.600 -0.093 0.000 1.363 249 S CA -0.288 57.863 58.200 -0.080 0.000 0.894 249 S CB 0.375 63.458 63.200 -0.195 0.000 1.519 249 S HN -0.104 nan 8.310 nan 0.000 0.470 250 V N 4.484 124.395 119.914 -0.006 0.000 2.485 250 V HA 0.047 4.165 4.120 -0.003 0.000 0.287 250 V C 0.756 176.786 176.094 -0.108 0.000 1.022 250 V CA 0.219 62.543 62.300 0.040 0.000 1.067 250 V CB 0.132 32.050 31.823 0.159 0.000 0.967 250 V HN 0.580 nan 8.190 nan 0.000 0.479 251 K N 4.681 124.926 120.400 -0.258 0.000 2.098 251 K HA 0.246 4.564 4.320 -0.003 0.000 0.257 251 K C -0.134 176.333 176.600 -0.221 0.000 0.999 251 K CA -0.491 55.430 56.287 -0.611 0.000 0.924 251 K CB 0.568 32.187 32.500 -1.467 0.000 1.028 251 K HN 0.728 nan 8.250 nan 0.000 0.466 252 W N 1.250 122.544 121.300 -0.009 0.000 6.111 252 W HA -0.209 4.450 4.660 -0.002 0.000 0.409 252 W C -0.287 176.417 176.519 0.307 0.000 1.586 252 W CA -0.421 56.949 57.345 0.042 0.000 1.027 252 W CB -2.057 27.452 29.460 0.082 0.000 2.784 252 W HN 0.408 nan 8.180 nan 0.000 1.485 253 L N 1.737 123.177 121.223 0.362 0.000 2.513 253 L HA 0.064 4.402 4.340 -0.003 0.000 0.272 253 L C 1.272 178.438 176.870 0.493 0.000 1.187 253 L CA 1.068 56.118 54.840 0.350 0.000 0.895 253 L CB 0.687 42.869 42.059 0.205 0.000 1.147 253 L HN -0.085 nan 8.230 nan 0.000 0.483 254 K N 3.593 124.171 120.400 0.297 0.000 2.387 254 K HA 0.296 4.614 4.320 -0.003 0.000 0.197 254 K C -0.278 176.349 176.600 0.045 0.000 1.127 254 K CA 0.610 56.970 56.287 0.122 0.000 0.950 254 K CB 0.472 33.009 32.500 0.062 0.000 1.017 254 K HN 0.575 nan 8.250 nan 0.000 0.519 255 K N 0.632 121.077 120.400 0.074 0.000 2.525 255 K HA 0.446 4.764 4.320 -0.003 0.000 0.254 255 K C -1.077 175.555 176.600 0.053 0.000 0.934 255 K CA -0.449 55.861 56.287 0.039 0.000 0.802 255 K CB 2.420 34.952 32.500 0.053 0.000 1.295 255 K HN -0.160 nan 8.250 nan 0.000 0.433 256 L N 2.866 124.093 121.223 0.008 0.000 2.319 256 L HA 0.487 4.825 4.340 -0.003 0.000 0.281 256 L C -0.854 175.998 176.870 -0.030 0.000 1.005 256 L CA -1.136 53.708 54.840 0.006 0.000 0.828 256 L CB 1.799 43.840 42.059 -0.031 0.000 1.227 256 L HN 0.255 nan 8.230 nan 0.000 0.415 257 V N 4.216 124.117 119.914 -0.022 0.000 2.378 257 V HA 0.315 4.433 4.120 -0.003 0.000 0.288 257 V C 0.201 176.087 176.094 -0.347 0.000 1.016 257 V CA -0.743 61.451 62.300 -0.177 0.000 0.840 257 V CB 1.964 33.675 31.823 -0.187 0.000 0.994 257 V HN 0.389 nan 8.190 nan 0.000 0.431 258 V N 4.385 124.126 119.914 -0.288 0.000 2.508 258 V HA 0.490 4.608 4.120 -0.003 0.000 0.281 258 V C 0.495 176.340 176.094 -0.414 0.000 1.041 258 V CA 0.573 62.711 62.300 -0.270 0.000 1.016 258 V CB 1.284 33.021 31.823 -0.145 0.000 0.984 258 V HN 0.949 nan 8.190 nan 0.000 0.478 259 S N 1.769 117.219 115.700 -0.417 0.000 2.685 259 S HA 0.460 4.928 4.470 -0.003 0.000 0.282 259 S C -0.042 174.505 174.600 -0.088 0.000 1.159 259 S CA -0.422 57.531 58.200 -0.412 0.000 0.833 259 S CB 1.928 64.598 63.200 -0.883 0.000 1.151 259 S HN 0.901 nan 8.310 nan 0.000 0.485 260 D N 0.768 121.161 120.400 -0.013 0.000 2.368 260 D HA 0.173 4.812 4.640 -0.003 0.000 0.218 260 D C 0.445 176.879 176.300 0.224 0.000 1.112 260 D CA -0.161 53.894 54.000 0.092 0.000 0.834 260 D CB -0.122 40.700 40.800 0.038 0.000 0.953 260 D HN 0.597 nan 8.370 nan 0.000 0.505 261 R N -1.643 119.010 120.500 0.254 0.000 2.734 261 R HA 0.586 4.924 4.340 -0.003 0.000 0.271 261 R C -3.403 172.754 176.300 -0.238 0.000 1.021 261 R CA -1.718 54.439 56.100 0.095 0.000 0.893 261 R CB 0.402 30.759 30.300 0.096 0.000 1.244 261 R HN -0.293 nan 8.270 nan 0.000 0.464 262 P HA -0.015 nan 4.420 nan 0.000 0.271 262 P C -0.273 176.609 177.300 -0.696 0.000 1.233 262 P CA -0.293 62.168 63.100 -1.065 0.000 0.789 262 P CB 0.641 31.873 31.700 -0.781 0.000 0.951 263 S N 0.164 115.140 115.700 -1.206 0.000 2.558 263 S HA -0.058 4.410 4.470 -0.003 0.000 0.287 263 S C 0.578 174.462 174.600 -1.194 0.000 1.321 263 S CA 0.244 57.426 58.200 -1.698 0.000 1.048 263 S CB -0.356 61.993 63.200 -1.418 0.000 0.844 263 S HN 0.352 nan 8.310 nan 0.000 0.512 264 E N 2.195 121.719 120.200 -1.126 0.000 2.558 264 E HA 0.122 4.470 4.350 -0.003 0.000 0.205 264 E C -0.172 176.101 176.600 -0.545 0.000 1.006 264 E CA -0.230 55.765 56.400 -0.675 0.000 0.961 264 E CB 0.168 29.678 29.700 -0.317 0.000 1.044 264 E HN 0.709 nan 8.360 nan 0.000 0.465 265 N N 0.101 118.436 118.700 -0.608 0.000 2.492 265 N HA -0.085 4.654 4.740 -0.003 0.000 0.260 265 N C 0.520 175.905 175.510 -0.208 0.000 1.215 265 N CA -0.073 52.799 53.050 -0.297 0.000 0.923 265 N CB 0.484 38.809 38.487 -0.269 0.000 1.092 265 N HN 0.170 nan 8.380 nan 0.000 0.448 266 W N 3.223 124.443 121.300 -0.133 0.000 2.304 266 W HA -0.299 4.360 4.660 -0.002 0.000 0.315 266 W C 0.960 177.365 176.519 -0.191 0.000 1.233 266 W CA 1.391 58.701 57.345 -0.058 0.000 1.261 266 W CB -0.310 29.038 29.460 -0.188 0.000 1.150 266 W HN 0.724 nan 8.180 nan 0.000 0.494 267 Y N -1.752 118.672 120.300 0.207 0.000 2.421 267 Y HA -0.201 4.347 4.550 -0.003 0.000 0.292 267 Y C 2.410 178.155 175.900 -0.258 0.000 1.136 267 Y CA 1.786 59.889 58.100 0.005 0.000 1.255 267 Y CB -0.950 37.379 38.460 -0.218 0.000 0.991 267 Y HN 0.091 nan 8.280 nan 0.000 0.552 268 H N -1.302 117.553 119.070 -0.359 0.000 2.395 268 H HA -0.126 4.428 4.556 -0.003 0.000 0.299 268 H C 1.573 176.612 175.328 -0.482 0.000 1.070 268 H CA 1.795 57.562 56.048 -0.468 0.000 1.356 268 H CB -0.303 29.076 29.762 -0.639 0.000 1.401 268 H HN 0.394 nan 8.280 nan 0.000 0.524 269 Y N -1.362 118.599 120.300 -0.565 0.000 2.153 269 Y HA -0.064 4.484 4.550 -0.003 0.000 0.289 269 Y C 1.236 176.602 175.900 -0.891 0.000 1.119 269 Y CA 0.572 58.149 58.100 -0.871 0.000 1.116 269 Y CB -0.060 37.536 38.460 -1.439 0.000 1.004 269 Y HN 0.083 nan 8.280 nan 0.000 0.501 270 F N -0.342 119.205 119.950 -0.671 0.000 2.645 270 F HA 0.179 4.705 4.527 -0.003 0.000 0.300 270 F C 0.030 175.412 175.800 -0.697 0.000 1.115 270 F CA -0.108 57.204 58.000 -1.146 0.000 1.355 270 F CB 0.297 38.077 39.000 -2.033 0.000 1.026 270 F HN -0.026 nan 8.300 nan 0.000 0.536 271 D N -0.792 119.539 120.400 -0.115 0.000 2.596 271 D HA 0.221 4.859 4.640 -0.003 0.000 0.262 271 D C -0.544 175.848 176.300 0.153 0.000 1.210 271 D CA -0.753 53.339 54.000 0.153 0.000 0.873 271 D CB 1.072 42.089 40.800 0.360 0.000 1.408 271 D HN 0.009 nan 8.370 nan 0.000 0.441 272 N N 0.325 119.145 118.700 0.200 0.000 2.740 272 N HA -0.202 4.536 4.740 -0.003 0.000 0.248 272 N C -0.754 174.776 175.510 0.034 0.000 1.062 272 N CA 0.626 53.739 53.050 0.105 0.000 0.704 272 N CB -0.525 38.006 38.487 0.073 0.000 0.968 272 N HN 0.207 nan 8.380 nan 0.000 0.547 273 R N -0.021 120.552 120.500 0.122 0.000 2.686 273 R HA 0.530 4.868 4.340 -0.003 0.000 0.286 273 R C -0.782 175.545 176.300 0.045 0.000 0.969 273 R CA -0.843 55.308 56.100 0.084 0.000 0.898 273 R CB 2.059 32.448 30.300 0.148 0.000 1.183 273 R HN -0.113 nan 8.270 nan 0.000 0.456 274 V N 4.971 124.894 119.914 0.015 0.000 2.270 274 V HA 0.224 4.342 4.120 -0.003 0.000 0.263 274 V C 0.471 176.491 176.094 -0.123 0.000 1.066 274 V CA -0.468 61.812 62.300 -0.034 0.000 0.857 274 V CB 0.477 32.284 31.823 -0.028 0.000 1.099 274 V HN 0.525 nan 8.190 nan 0.000 0.476 275 L N 6.197 127.271 121.223 -0.248 0.000 2.452 275 L HA 0.292 4.631 4.340 -0.003 0.000 0.267 275 L C -1.981 174.641 176.870 -0.413 0.000 1.188 275 L CA -1.593 52.965 54.840 -0.471 0.000 0.821 275 L CB 0.369 42.076 42.059 -0.586 0.000 1.102 275 L HN 0.337 nan 8.230 nan 0.000 0.470 276 P HA -0.026 nan 4.420 nan 0.000 0.265 276 P C 0.632 177.743 177.300 -0.316 0.000 1.187 276 P CA 0.043 62.944 63.100 -0.331 0.000 0.766 276 P CB 0.449 31.917 31.700 -0.387 0.000 0.820 277 T N -0.147 114.199 114.554 -0.347 0.000 2.849 277 T HA -0.190 4.158 4.350 -0.003 0.000 0.270 277 T C 1.398 175.925 174.700 -0.288 0.000 1.066 277 T CA 1.202 63.004 62.100 -0.497 0.000 1.130 277 T CB -0.632 67.806 68.868 -0.715 0.000 0.864 277 T HN 0.428 nan 8.240 nan 0.000 0.481 278 M N 0.817 120.254 119.600 -0.271 0.000 2.618 278 M HA 0.262 4.740 4.480 -0.003 0.000 0.240 278 M C 0.077 176.210 176.300 -0.278 0.000 1.123 278 M CA 0.199 55.367 55.300 -0.220 0.000 1.060 278 M CB -1.234 31.270 32.600 -0.159 0.000 1.535 278 M HN -0.046 nan 8.290 nan 0.000 0.507 279 V N 3.962 123.622 119.914 -0.424 0.000 2.427 279 V HA 0.194 4.312 4.120 -0.003 0.000 0.268 279 V C 0.886 176.787 176.094 -0.321 0.000 1.046 279 V CA -0.212 61.731 62.300 -0.594 0.000 0.970 279 V CB 0.304 31.461 31.823 -1.109 0.000 1.001 279 V HN 0.606 nan 8.190 nan 0.000 0.476 280 T N 3.781 118.206 114.554 -0.214 0.000 2.849 280 T HA 0.313 4.662 4.350 -0.003 0.000 0.284 280 T C -1.714 172.972 174.700 -0.023 0.000 1.004 280 T CA -1.831 60.227 62.100 -0.070 0.000 1.021 280 T CB 1.367 70.199 68.868 -0.061 0.000 1.013 280 T HN 0.386 nan 8.240 nan 0.000 0.527 281 P HA -0.065 nan 4.420 nan 0.000 0.216 281 P C 1.182 178.546 177.300 0.107 0.000 1.150 281 P CA 1.024 64.198 63.100 0.124 0.000 0.837 281 P CB 0.045 31.843 31.700 0.163 0.000 0.786 282 E N -1.121 119.121 120.200 0.069 0.000 2.077 282 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 282 E C 2.036 178.689 176.600 0.089 0.000 0.989 282 E CA 1.269 57.713 56.400 0.073 0.000 0.800 282 E CB -0.866 28.861 29.700 0.045 0.000 0.746 282 E HN 0.227 nan 8.360 nan 0.000 0.452 283 M N 0.077 119.707 119.600 0.051 0.000 2.108 283 M HA -0.159 4.319 4.480 -0.003 0.000 0.261 283 M C 2.275 178.677 176.300 0.171 0.000 1.066 283 M CA 1.692 57.042 55.300 0.084 0.000 1.107 283 M CB -0.218 32.353 32.600 -0.049 0.000 1.356 283 M HN 0.192 nan 8.290 nan 0.000 0.406 284 A N -0.274 122.599 122.820 0.089 0.000 1.968 284 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 284 A C 2.101 179.999 177.584 0.523 0.000 1.169 284 A CA 1.595 53.789 52.037 0.261 0.000 0.638 284 A CB -0.489 18.596 19.000 0.141 0.000 0.812 284 A HN 0.429 nan 8.150 nan 0.000 0.446 285 K N 0.237 120.832 120.400 0.325 0.000 2.103 285 K HA -0.099 4.219 4.320 -0.003 0.000 0.204 285 K C 2.161 178.886 176.600 0.209 0.000 1.052 285 K CA 1.560 57.994 56.287 0.246 0.000 0.945 285 K CB -0.090 32.506 32.500 0.159 0.000 0.722 285 K HN 0.601 nan 8.250 nan 0.000 0.443 286 S N -0.724 115.099 115.700 0.206 0.000 2.478 286 S HA -0.029 4.440 4.470 -0.003 0.000 0.222 286 S C 0.294 175.007 174.600 0.188 0.000 1.008 286 S CA 0.126 58.424 58.200 0.163 0.000 0.928 286 S CB 0.276 63.555 63.200 0.131 0.000 0.781 286 S HN 0.176 nan 8.310 nan 0.000 0.518 287 D N 0.934 121.503 120.400 0.283 0.000 2.440 287 D HA 0.353 4.991 4.640 -0.003 0.000 0.252 287 D C -0.411 176.097 176.300 0.347 0.000 1.180 287 D CA -0.423 53.731 54.000 0.257 0.000 0.894 287 D CB 1.295 42.239 40.800 0.240 0.000 1.111 287 D HN -0.177 nan 8.370 nan 0.000 0.544 288 D N 2.089 122.663 120.400 0.290 0.000 2.221 288 D HA -0.124 4.514 4.640 -0.003 0.000 0.204 288 D C 1.741 178.200 176.300 0.266 0.000 0.982 288 D CA 0.788 55.028 54.000 0.399 0.000 0.857 288 D CB 0.251 41.204 40.800 0.255 0.000 0.934 288 D HN 0.451 nan 8.370 nan 0.000 0.475 289 R N -0.753 119.770 120.500 0.039 0.000 2.159 289 R HA -0.129 4.210 4.340 -0.003 0.000 0.237 289 R C 2.075 178.286 176.300 -0.148 0.000 1.131 289 R CA 0.892 56.910 56.100 -0.137 0.000 0.982 289 R CB -0.329 29.805 30.300 -0.277 0.000 0.868 289 R HN 0.353 nan 8.270 nan 0.000 0.453 290 W N -0.669 120.635 121.300 0.005 0.000 2.364 290 W HA -0.191 4.467 4.660 -0.003 0.000 0.281 290 W C 0.970 177.370 176.519 -0.198 0.000 1.219 290 W CA 0.314 57.583 57.345 -0.126 0.000 1.220 290 W CB -0.133 29.135 29.460 -0.320 0.000 1.127 290 W HN 0.187 nan 8.180 nan 0.000 0.556 291 W N -0.574 120.809 121.300 0.137 0.000 3.278 291 W HA 0.170 4.829 4.660 -0.002 0.000 0.308 291 W C 1.266 177.652 176.519 -0.221 0.000 1.253 291 W CA 0.010 57.313 57.345 -0.069 0.000 1.759 291 W CB -0.083 29.212 29.460 -0.275 0.000 1.093 291 W HN -0.297 nan 8.180 nan 0.000 0.648 292 K N 0.235 120.603 120.400 -0.052 0.000 2.478 292 K HA 0.065 4.383 4.320 -0.003 0.000 0.205 292 K C -0.337 176.205 176.600 -0.097 0.000 1.033 292 K CA -0.010 56.185 56.287 -0.153 0.000 1.091 292 K CB 0.571 32.859 32.500 -0.352 0.000 0.844 292 K HN -0.153 nan 8.250 nan 0.000 0.507 293 D N 1.833 122.157 120.400 -0.127 0.000 2.392 293 D HA 0.058 4.696 4.640 -0.003 0.000 0.228 293 D C 0.712 176.850 176.300 -0.270 0.000 1.074 293 D CA -0.025 53.816 54.000 -0.265 0.000 0.838 293 D CB 1.273 41.776 40.800 -0.495 0.000 1.067 293 D HN -0.087 nan 8.370 nan 0.000 0.511 294 E N 2.758 122.881 120.200 -0.130 0.000 2.267 294 E HA -0.145 4.203 4.350 -0.003 0.000 0.197 294 E C 1.470 178.059 176.600 -0.018 0.000 0.998 294 E CA 0.541 56.937 56.400 -0.007 0.000 0.830 294 E CB 0.202 29.947 29.700 0.075 0.000 0.751 294 E HN 0.539 nan 8.360 nan 0.000 0.491 295 R N -0.607 119.778 120.500 -0.190 0.000 2.241 295 R HA -0.126 4.213 4.340 -0.003 0.000 0.224 295 R C 1.482 177.826 176.300 0.074 0.000 1.101 295 R CA 1.030 57.061 56.100 -0.116 0.000 0.995 295 R CB -0.071 30.095 30.300 -0.222 0.000 0.870 295 R HN 0.402 nan 8.270 nan 0.000 0.463 296 Y N -0.783 119.549 120.300 0.054 0.000 2.449 296 Y HA 0.343 4.892 4.550 -0.003 0.000 0.254 296 Y C 0.926 176.818 175.900 -0.014 0.000 1.140 296 Y CA -0.939 57.170 58.100 0.016 0.000 1.272 296 Y CB 0.506 38.962 38.460 -0.007 0.000 1.114 296 Y HN -0.050 nan 8.280 nan 0.000 0.525 297 A N 1.834 124.707 122.820 0.089 0.000 2.488 297 A HA 0.329 4.647 4.320 -0.003 0.000 0.249 297 A C -0.207 177.307 177.584 -0.117 0.000 1.083 297 A CA -0.234 51.752 52.037 -0.084 0.000 0.768 297 A CB -0.300 18.615 19.000 -0.141 0.000 1.017 297 A HN 0.344 nan 8.150 nan 0.000 0.496 298 I N 2.549 122.981 120.570 -0.229 0.000 2.371 298 I HA 0.285 4.453 4.170 -0.003 0.000 0.290 298 I C 0.078 175.990 176.117 -0.342 0.000 1.028 298 I CA 0.263 61.482 61.300 -0.134 0.000 1.345 298 I CB 0.529 38.497 38.000 -0.053 0.000 1.407 298 I HN 0.849 nan 8.210 nan 0.000 0.501 299 Y N 2.063 122.461 120.300 0.163 0.000 3.131 299 Y HA 0.189 4.738 4.550 -0.003 0.000 0.163 299 Y C 0.522 176.570 175.900 0.247 0.000 0.886 299 Y CA -0.468 57.767 58.100 0.226 0.000 1.800 299 Y CB -0.135 38.488 38.460 0.271 0.000 1.321 299 Y HN 0.335 nan 8.280 nan 0.000 0.387 300 D N 2.107 122.805 120.400 0.498 0.000 2.488 300 D HA 0.096 4.735 4.640 -0.003 0.000 0.238 300 D C -0.236 176.178 176.300 0.190 0.000 1.138 300 D CA 0.502 54.666 54.000 0.274 0.000 0.873 300 D CB 0.523 41.436 40.800 0.189 0.000 1.183 300 D HN 0.120 nan 8.370 nan 0.000 0.458 301 L N 2.480 123.794 121.223 0.151 0.000 2.483 301 L HA -0.006 4.333 4.340 -0.003 0.000 0.275 301 L C 1.176 178.135 176.870 0.148 0.000 1.220 301 L CA -0.455 54.478 54.840 0.155 0.000 0.833 301 L CB 0.089 42.264 42.059 0.194 0.000 1.102 301 L HN 0.449 nan 8.230 nan 0.000 0.490 302 N N 1.775 120.562 118.700 0.144 0.000 2.448 302 N HA 0.347 5.085 4.740 -0.003 0.000 0.274 302 N C -0.766 174.809 175.510 0.110 0.000 1.239 302 N CA -0.766 52.349 53.050 0.109 0.000 0.982 302 N CB 0.774 39.306 38.487 0.074 0.000 1.199 302 N HN 0.534 nan 8.380 nan 0.000 0.576 303 L N -0.124 121.136 121.223 0.062 0.000 2.305 303 L HA 0.271 4.609 4.340 -0.003 0.000 0.281 303 L C -0.615 176.216 176.870 -0.065 0.000 1.085 303 L CA -0.308 54.539 54.840 0.011 0.000 0.813 303 L CB 0.435 42.504 42.059 0.017 0.000 1.157 303 L HN 0.484 nan 8.230 nan 0.000 0.436 304 Q N 3.292 122.933 119.800 -0.265 0.000 2.375 304 Q HA 0.483 4.821 4.340 -0.003 0.000 0.271 304 Q C -0.890 174.919 176.000 -0.319 0.000 1.074 304 Q CA -0.566 55.024 55.803 -0.354 0.000 0.808 304 Q CB 2.474 30.755 28.738 -0.762 0.000 1.327 304 Q HN 0.721 nan 8.270 nan 0.000 0.441 305 T N -0.811 113.624 114.554 -0.198 0.000 2.886 305 T HA 0.752 5.100 4.350 -0.003 0.000 0.292 305 T C -0.330 174.225 174.700 -0.241 0.000 1.012 305 T CA -0.682 61.303 62.100 -0.192 0.000 0.982 305 T CB 1.022 69.741 68.868 -0.248 0.000 1.018 305 T HN 0.325 nan 8.240 nan 0.000 0.451 306 I N 2.867 123.197 120.570 -0.399 0.000 2.582 306 I HA 0.450 4.619 4.170 -0.003 0.000 0.292 306 I C -0.231 175.607 176.117 -0.466 0.000 1.066 306 I CA -1.516 59.298 61.300 -0.810 0.000 1.053 306 I CB 1.925 39.194 38.000 -1.218 0.000 1.241 306 I HN 0.781 nan 8.210 nan 0.000 0.421 307 I N 4.539 124.859 120.570 -0.417 0.000 2.365 307 I HA 0.238 4.406 4.170 -0.003 0.000 0.291 307 I C 0.572 176.604 176.117 -0.141 0.000 1.004 307 I CA 0.022 61.272 61.300 -0.083 0.000 1.311 307 I CB 1.336 39.418 38.000 0.137 0.000 1.401 307 I HN 0.640 nan 8.210 nan 0.000 0.491 308 C N 3.879 123.004 119.300 -0.291 0.000 2.964 308 C HA 0.237 4.695 4.460 -0.003 0.000 0.358 308 C C 0.592 175.445 174.990 -0.229 0.000 1.289 308 C CA -0.093 58.779 59.018 -0.244 0.000 1.856 308 C CB -0.258 27.132 27.740 -0.584 0.000 2.488 308 C HN 0.571 nan 8.230 nan 0.000 0.604 309 K N 1.861 122.072 120.400 -0.315 0.000 2.426 309 K HA 0.407 4.726 4.320 -0.003 0.000 0.254 309 K C -2.998 173.569 176.600 -0.055 0.000 0.936 309 K CA -1.668 54.529 56.287 -0.150 0.000 0.801 309 K CB 1.568 33.935 32.500 -0.222 0.000 1.139 309 K HN 0.040 nan 8.250 nan 0.000 0.424 310 P HA 0.129 nan 4.420 nan 0.000 0.274 310 P C -0.465 176.872 177.300 0.062 0.000 1.237 310 P CA -0.223 62.762 63.100 -0.192 0.000 0.793 310 P CB 0.938 32.096 31.700 -0.903 0.000 0.977 311 E N 0.427 120.662 120.200 0.057 0.000 2.345 311 E HA 0.147 4.495 4.350 -0.003 0.000 0.259 311 E C 0.208 176.857 176.600 0.081 0.000 1.117 311 E CA -0.716 55.705 56.400 0.034 0.000 0.913 311 E CB 0.256 29.956 29.700 0.000 0.000 1.057 311 E HN 0.372 nan 8.360 nan 0.000 0.432 312 N N 1.776 120.392 118.700 -0.141 0.000 2.412 312 N HA -0.122 4.617 4.740 -0.003 0.000 0.258 312 N C -0.390 175.177 175.510 0.095 0.000 1.236 312 N CA 0.745 53.824 53.050 0.049 0.000 0.882 312 N CB 0.284 38.728 38.487 -0.071 0.000 1.066 312 N HN 0.417 nan 8.380 nan 0.000 0.465 313 Q N -1.002 118.891 119.800 0.155 0.000 2.362 313 Q HA -0.305 4.033 4.340 -0.003 0.000 0.220 313 Q C -0.499 175.572 176.000 0.119 0.000 0.713 313 Q CA 0.848 56.720 55.803 0.114 0.000 1.345 313 Q CB -1.917 26.864 28.738 0.072 0.000 1.570 313 Q HN 0.901 nan 8.270 nan 0.000 0.701 314 Q N 0.550 120.451 119.800 0.167 0.000 2.330 314 Q HA 0.310 4.648 4.340 -0.003 0.000 0.279 314 Q C -0.627 175.499 176.000 0.209 0.000 1.024 314 Q CA 0.208 56.109 55.803 0.164 0.000 0.900 314 Q CB 0.752 29.572 28.738 0.137 0.000 1.221 314 Q HN 0.099 nan 8.270 nan 0.000 0.396 315 V N 6.218 126.206 119.914 0.124 0.000 2.495 315 V HA 0.509 4.627 4.120 -0.003 0.000 0.298 315 V C -0.359 175.784 176.094 0.081 0.000 1.031 315 V CA -0.621 61.724 62.300 0.076 0.000 0.871 315 V CB 1.656 33.495 31.823 0.027 0.000 0.988 315 V HN 0.695 nan 8.190 nan 0.000 0.432 316 I N 3.544 124.161 120.570 0.078 0.000 2.499 316 I HA 0.440 4.608 4.170 -0.003 0.000 0.288 316 I C -0.168 175.969 176.117 0.034 0.000 1.048 316 I CA -0.836 60.505 61.300 0.069 0.000 1.062 316 I CB 2.084 40.130 38.000 0.077 0.000 1.238 316 I HN 0.503 nan 8.210 nan 0.000 0.426 317 K N 5.966 126.386 120.400 0.033 0.000 2.451 317 K HA 0.312 4.630 4.320 -0.003 0.000 0.280 317 K C -0.408 176.207 176.600 0.025 0.000 1.020 317 K CA -0.175 56.124 56.287 0.021 0.000 1.008 317 K CB 0.523 33.037 32.500 0.023 0.000 0.917 317 K HN 0.476 nan 8.250 nan 0.000 0.478 318 I N 4.362 124.938 120.570 0.010 0.000 2.598 318 I HA -0.050 4.118 4.170 -0.003 0.000 0.284 318 I C 0.460 176.588 176.117 0.019 0.000 1.140 318 I CA 0.556 61.864 61.300 0.013 0.000 1.420 318 I CB 0.460 38.458 38.000 -0.005 0.000 1.387 318 I HN 0.760 nan 8.210 nan 0.000 0.553 319 S N 3.561 119.279 115.700 0.030 0.000 2.752 319 S HA 0.267 4.736 4.470 -0.003 0.000 0.284 319 S C 0.428 175.046 174.600 0.029 0.000 1.189 319 S CA -0.687 57.529 58.200 0.027 0.000 0.835 319 S CB 1.237 64.457 63.200 0.032 0.000 1.192 319 S HN 0.717 nan 8.310 nan 0.000 0.506 320 E N -0.001 120.214 120.200 0.025 0.000 2.478 320 E HA 0.016 4.365 4.350 -0.003 0.000 0.198 320 E C -0.617 176.001 176.600 0.030 0.000 1.046 320 E CA 0.321 56.735 56.400 0.023 0.000 0.870 320 E CB -0.386 29.324 29.700 0.017 0.000 0.818 320 E HN 0.516 nan 8.360 nan 0.000 0.527 321 D N 2.075 122.498 120.400 0.040 0.000 2.357 321 D HA 0.096 4.734 4.640 -0.003 0.000 0.242 321 D C -0.115 176.223 176.300 0.063 0.000 1.153 321 D CA 0.093 54.121 54.000 0.048 0.000 0.918 321 D CB 0.755 41.590 40.800 0.058 0.000 1.181 321 D HN 0.131 nan 8.370 nan 0.000 0.435 322 E N 0.119 120.352 120.200 0.054 0.000 2.319 322 E HA 0.233 4.581 4.350 -0.003 0.000 0.268 322 E C -0.856 175.804 176.600 0.101 0.000 1.050 322 E CA -0.573 55.866 56.400 0.064 0.000 0.878 322 E CB 1.336 31.050 29.700 0.024 0.000 1.066 322 E HN 0.366 nan 8.360 nan 0.000 0.406 323 Y N 0.751 121.049 120.300 -0.004 0.000 2.393 323 Y HA 0.164 4.712 4.550 -0.003 0.000 0.341 323 Y C -0.538 175.339 175.900 -0.037 0.000 0.988 323 Y CA -0.824 57.262 58.100 -0.023 0.000 1.078 323 Y CB 1.529 39.971 38.460 -0.031 0.000 1.203 323 Y HN 0.459 nan 8.280 nan 0.000 0.453 324 E N 6.978 126.643 120.200 -0.891 0.000 1.936 324 E HA 0.294 4.643 4.350 -0.003 0.000 0.267 324 E C -0.703 175.569 176.600 -0.545 0.000 1.076 324 E CA -0.301 55.778 56.400 -0.535 0.000 0.870 324 E CB 0.105 29.566 29.700 -0.398 0.000 1.093 324 E HN 0.634 nan 8.360 nan 0.000 0.411 325 I N 3.127 123.614 120.570 -0.137 0.000 2.710 325 I HA 0.151 4.319 4.170 -0.003 0.000 0.286 325 I C 0.411 176.390 176.117 -0.229 0.000 1.181 325 I CA 0.280 61.575 61.300 -0.008 0.000 1.430 325 I CB 0.696 38.798 38.000 0.171 0.000 1.367 325 I HN 0.492 nan 8.210 nan 0.000 0.577 326 A N 4.148 126.639 122.820 -0.549 0.000 2.612 326 A HA 0.927 5.246 4.320 -0.003 0.000 0.293 326 A C -0.368 176.344 177.584 -1.454 0.000 1.075 326 A CA 0.099 51.521 52.037 -1.025 0.000 0.680 326 A CB 1.762 20.446 19.000 -0.527 0.000 1.279 326 A HN 0.920 nan 8.150 nan 0.000 0.411 327 G N -0.854 106.833 108.800 -1.856 0.000 2.435 327 G HA2 0.727 4.685 3.960 -0.003 0.000 0.296 327 G HA3 0.727 4.685 3.960 -0.003 0.000 0.296 327 G C -1.183 173.276 174.900 -0.734 0.000 1.240 327 G CA 0.249 44.632 45.100 -1.195 0.000 0.872 327 G HN 1.921 nan 8.290 nan 0.000 0.480 328 F N -1.314 118.484 119.950 -0.253 0.000 2.675 328 F HA 0.954 5.479 4.527 -0.003 0.000 0.324 328 F C 0.100 175.997 175.800 0.162 0.000 1.106 328 F CA -0.996 56.856 58.000 -0.246 0.000 0.970 328 F CB 1.675 40.281 39.000 -0.657 0.000 1.385 328 F HN 1.049 nan 8.300 nan 0.000 0.489 329 G N -0.056 108.987 108.800 0.405 0.000 2.696 329 G HA2 0.635 4.593 3.960 -0.003 0.000 0.295 329 G HA3 0.635 4.593 3.960 -0.003 0.000 0.295 329 G C -2.449 172.689 174.900 0.397 0.000 1.398 329 G CA -0.816 44.441 45.100 0.262 0.000 0.920 329 G HN 1.169 nan 8.290 nan 0.000 0.492 330 Y N -0.879 119.602 120.300 0.301 0.000 2.689 330 Y HA 0.851 5.399 4.550 -0.003 0.000 0.333 330 Y C -0.956 175.044 175.900 0.166 0.000 1.190 330 Y CA -1.728 56.522 58.100 0.250 0.000 1.063 330 Y CB 1.845 40.447 38.460 0.236 0.000 1.294 330 Y HN 0.692 nan 8.280 nan 0.000 0.466 331 N N -1.178 117.766 118.700 0.407 0.000 2.961 331 N HA 0.606 5.344 4.740 -0.003 0.000 0.245 331 N C -1.063 174.571 175.510 0.207 0.000 1.404 331 N CA -0.034 53.161 53.050 0.241 0.000 0.880 331 N CB 2.240 40.817 38.487 0.149 0.000 1.461 331 N HN 1.261 nan 8.380 nan 0.000 0.510 332 G N -1.449 107.437 108.800 0.144 0.000 2.521 332 G HA2 0.504 4.462 3.960 -0.003 0.000 0.323 332 G HA3 0.504 4.462 3.960 -0.003 0.000 0.323 332 G C 0.586 175.504 174.900 0.029 0.000 1.211 332 G CA -0.087 45.071 45.100 0.096 0.000 0.979 332 G HN 1.337 nan 8.290 nan 0.000 0.490 333 G N -1.644 107.135 108.800 -0.036 0.000 2.166 333 G HA2 0.175 4.133 3.960 -0.003 0.000 0.260 333 G HA3 0.175 4.133 3.960 -0.003 0.000 0.260 333 G C 1.482 176.304 174.900 -0.130 0.000 0.986 333 G CA 1.250 46.260 45.100 -0.150 0.000 0.683 333 G HN 2.582 nan 8.290 nan 0.000 0.527 334 G N -2.661 106.104 108.800 -0.058 0.000 2.148 334 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.254 334 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.254 334 G C 0.392 175.283 174.900 -0.015 0.000 0.981 334 G CA 0.590 45.668 45.100 -0.036 0.000 0.670 334 G HN 1.654 nan 8.290 nan 0.000 0.528 335 V N 1.443 121.357 119.914 -0.000 0.000 2.432 335 V HA 0.350 4.469 4.120 -0.003 0.000 0.271 335 V C 1.309 177.429 176.094 0.043 0.000 1.046 335 V CA -0.515 61.789 62.300 0.007 0.000 0.945 335 V CB 1.280 33.106 31.823 0.005 0.000 0.992 335 V HN 0.508 nan 8.190 nan 0.000 0.471 336 R N 4.392 124.908 120.500 0.027 0.000 2.623 336 R HA 0.238 4.576 4.340 -0.003 0.000 0.271 336 R C -0.329 176.029 176.300 0.097 0.000 1.043 336 R CA -0.313 55.821 56.100 0.056 0.000 1.083 336 R CB 0.331 30.606 30.300 -0.041 0.000 0.974 336 R HN 0.653 nan 8.270 nan 0.000 0.436 337 I N 4.197 124.878 120.570 0.186 0.000 2.436 337 I HA 0.036 4.204 4.170 -0.003 0.000 0.289 337 I C 1.436 177.666 176.117 0.189 0.000 1.083 337 I CA 0.262 61.654 61.300 0.154 0.000 1.372 337 I CB 1.492 39.582 38.000 0.151 0.000 1.408 337 I HN 0.896 nan 8.210 nan 0.000 0.516 338 G N 7.079 115.935 108.800 0.092 0.000 2.603 338 G HA2 0.035 3.994 3.960 -0.003 0.000 0.214 338 G HA3 0.035 3.994 3.960 -0.003 0.000 0.214 338 G C 0.570 175.512 174.900 0.069 0.000 1.140 338 G CA -0.055 45.097 45.100 0.087 0.000 0.800 338 G HN 0.670 nan 8.290 nan 0.000 0.533 339 R N -0.973 119.532 120.500 0.007 0.000 2.594 339 R HA 0.622 4.960 4.340 -0.003 0.000 0.265 339 R C -2.115 174.102 176.300 -0.139 0.000 1.070 339 R CA -0.871 55.197 56.100 -0.053 0.000 0.909 339 R CB 0.883 31.137 30.300 -0.077 0.000 1.243 339 R HN -0.006 nan 8.270 nan 0.000 0.455 340 I N 2.019 122.472 120.570 -0.195 0.000 2.447 340 I HA 0.346 4.514 4.170 -0.003 0.000 0.287 340 I C -0.626 175.277 176.117 -0.357 0.000 1.023 340 I CA -0.723 60.358 61.300 -0.365 0.000 1.083 340 I CB 2.365 40.051 38.000 -0.524 0.000 1.245 340 I HN 0.626 nan 8.210 nan 0.000 0.434 341 E N 5.300 125.274 120.200 -0.376 0.000 2.222 341 E HA 0.638 4.986 4.350 -0.003 0.000 0.267 341 E C -1.374 175.194 176.600 -0.054 0.000 0.884 341 E CA -0.802 55.489 56.400 -0.182 0.000 0.764 341 E CB 3.451 33.014 29.700 -0.229 0.000 1.169 341 E HN 0.192 nan 8.360 nan 0.000 0.413 342 V N 1.628 121.569 119.914 0.046 0.000 2.604 342 V HA 0.445 4.563 4.120 -0.003 0.000 0.305 342 V C -0.461 175.543 176.094 -0.150 0.000 1.043 342 V CA -0.590 61.688 62.300 -0.036 0.000 0.888 342 V CB 1.950 33.720 31.823 -0.088 0.000 0.995 342 V HN 0.607 nan 8.190 nan 0.000 0.429 343 S N 3.527 118.926 115.700 -0.501 0.000 2.502 343 S HA 0.638 5.106 4.470 -0.003 0.000 0.304 343 S C 0.150 174.470 174.600 -0.467 0.000 1.097 343 S CA -0.624 57.097 58.200 -0.799 0.000 1.045 343 S CB 1.257 63.440 63.200 -1.695 0.000 1.019 343 S HN 0.622 nan 8.310 nan 0.000 0.481 344 L N 3.096 124.114 121.223 -0.340 0.000 2.693 344 L HA 0.331 4.670 4.340 -0.003 0.000 0.235 344 L C 0.252 176.990 176.870 -0.219 0.000 1.127 344 L CA 0.058 54.762 54.840 -0.227 0.000 0.914 344 L CB -0.011 41.965 42.059 -0.138 0.000 1.193 344 L HN 0.657 nan 8.230 nan 0.000 0.502 345 D N -1.230 119.007 120.400 -0.272 0.000 2.720 345 D HA 0.082 4.720 4.640 -0.003 0.000 0.285 345 D C 0.247 176.447 176.300 -0.167 0.000 1.359 345 D CA -0.499 53.385 54.000 -0.194 0.000 0.818 345 D CB 0.151 40.854 40.800 -0.162 0.000 1.108 345 D HN -0.039 nan 8.370 nan 0.000 0.474 346 K N -0.220 120.072 120.400 -0.181 0.000 3.230 346 K HA -0.106 4.213 4.320 -0.003 0.000 0.285 346 K C 0.957 177.621 176.600 0.106 0.000 1.196 346 K CA 0.454 56.758 56.287 0.028 0.000 0.838 346 K CB -1.814 30.789 32.500 0.172 0.000 1.262 346 K HN 0.603 nan 8.250 nan 0.000 0.492 347 G N -0.065 108.581 108.800 -0.256 0.000 2.175 347 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.244 347 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.244 347 G C 0.750 175.592 174.900 -0.098 0.000 0.982 347 G CA 0.615 45.578 45.100 -0.228 0.000 0.641 347 G HN 0.340 nan 8.290 nan 0.000 0.527 348 K N 0.249 120.559 120.400 -0.150 0.000 2.057 348 K HA 0.123 4.441 4.320 -0.003 0.000 0.206 348 K C 1.480 178.026 176.600 -0.091 0.000 1.050 348 K CA 1.494 57.747 56.287 -0.057 0.000 0.935 348 K CB -0.084 32.385 32.500 -0.052 0.000 0.715 348 K HN 0.769 nan 8.250 nan 0.000 0.439 349 S N -0.977 114.555 115.700 -0.279 0.000 2.569 349 S HA 0.529 4.997 4.470 -0.003 0.000 0.280 349 S C -1.566 172.730 174.600 -0.507 0.000 1.111 349 S CA -1.079 56.995 58.200 -0.209 0.000 0.887 349 S CB 1.144 64.277 63.200 -0.110 0.000 1.095 349 S HN 0.222 nan 8.310 nan 0.000 0.476 350 W N 0.684 121.931 121.300 -0.088 0.000 2.844 350 W HA 0.626 5.284 4.660 -0.003 0.000 0.340 350 W C -0.457 175.999 176.519 -0.105 0.000 1.093 350 W CA -0.668 56.599 57.345 -0.131 0.000 1.212 350 W CB 2.053 31.415 29.460 -0.163 0.000 1.422 350 W HN 0.593 nan 8.180 nan 0.000 0.515 351 K N 2.231 122.693 120.400 0.104 0.000 2.270 351 K HA 0.556 4.874 4.320 -0.003 0.000 0.255 351 K C -1.306 175.314 176.600 0.033 0.000 0.936 351 K CA -1.273 55.040 56.287 0.042 0.000 0.809 351 K CB 2.295 34.795 32.500 0.001 0.000 1.131 351 K HN 0.215 nan 8.250 nan 0.000 0.427 352 L N 2.813 124.047 121.223 0.017 0.000 2.315 352 L HA 0.292 4.630 4.340 -0.003 0.000 0.283 352 L C -0.310 176.559 176.870 -0.001 0.000 1.089 352 L CA 0.239 55.075 54.840 -0.007 0.000 0.833 352 L CB 0.551 42.610 42.059 -0.001 0.000 1.170 352 L HN 0.817 nan 8.230 nan 0.000 0.442 353 A N 3.754 126.557 122.820 -0.027 0.000 2.332 353 A HA 0.389 4.707 4.320 -0.003 0.000 0.258 353 A C -0.390 177.230 177.584 0.060 0.000 1.087 353 A CA -0.600 51.464 52.037 0.045 0.000 0.802 353 A CB 0.095 19.123 19.000 0.047 0.000 1.042 353 A HN 0.701 nan 8.150 nan 0.000 0.489 354 D N 0.840 121.300 120.400 0.099 0.000 2.277 354 D HA 0.445 5.083 4.640 -0.003 0.000 0.249 354 D C -0.331 176.016 176.300 0.078 0.000 1.134 354 D CA 0.579 54.621 54.000 0.071 0.000 0.863 354 D CB 0.823 41.656 40.800 0.054 0.000 1.143 354 D HN 0.355 nan 8.370 nan 0.000 0.458 355 I N 1.625 122.199 120.570 0.006 0.000 2.377 355 I HA 0.187 4.356 4.170 -0.003 0.000 0.293 355 I C 0.063 176.052 176.117 -0.214 0.000 0.987 355 I CA -0.833 60.387 61.300 -0.134 0.000 1.185 355 I CB 1.602 39.395 38.000 -0.344 0.000 1.341 355 I HN 0.112 nan 8.210 nan 0.000 0.455 356 D N 5.396 125.681 120.400 -0.191 0.000 2.256 356 D HA 0.314 4.953 4.640 -0.003 0.000 0.240 356 D C -1.409 174.791 176.300 -0.166 0.000 1.062 356 D CA -0.259 53.674 54.000 -0.112 0.000 0.832 356 D CB 0.780 41.560 40.800 -0.033 0.000 1.135 356 D HN 0.226 nan 8.370 nan 0.000 0.484 357 Y N 4.119 124.457 120.300 0.064 0.000 2.854 357 Y HA 0.303 4.851 4.550 -0.003 0.000 0.330 357 Y C -1.596 174.279 175.900 -0.042 0.000 1.037 357 Y CA -2.046 56.096 58.100 0.069 0.000 1.263 357 Y CB 1.692 40.199 38.460 0.079 0.000 1.120 357 Y HN 0.367 nan 8.280 nan 0.000 0.532 358 P HA -0.205 nan 4.420 nan 0.000 0.219 358 P C 1.462 178.555 177.300 -0.345 0.000 1.146 358 P CA 1.283 64.130 63.100 -0.423 0.000 0.808 358 P CB 0.430 31.521 31.700 -1.015 0.000 0.779 359 E N -0.061 120.019 120.200 -0.201 0.000 2.160 359 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 359 E C 1.091 177.814 176.600 0.204 0.000 0.991 359 E CA 1.075 57.556 56.400 0.135 0.000 0.810 359 E CB -0.302 29.570 29.700 0.287 0.000 0.742 359 E HN 0.165 nan 8.360 nan 0.000 0.466 360 D N -0.074 120.407 120.400 0.136 0.000 2.264 360 D HA -0.111 4.528 4.640 -0.003 0.000 0.208 360 D C 1.839 178.189 176.300 0.083 0.000 0.966 360 D CA 0.443 54.499 54.000 0.093 0.000 0.864 360 D CB 0.003 40.838 40.800 0.057 0.000 0.933 360 D HN 0.110 nan 8.370 nan 0.000 0.499 361 R N 0.013 120.554 120.500 0.068 0.000 2.092 361 R HA -0.102 4.236 4.340 -0.003 0.000 0.231 361 R C 2.117 178.411 176.300 -0.009 0.000 1.119 361 R CA 0.712 56.797 56.100 -0.025 0.000 0.970 361 R CB -1.017 29.201 30.300 -0.137 0.000 0.864 361 R HN 0.388 nan 8.270 nan 0.000 0.440 362 Y N 0.657 120.994 120.300 0.061 0.000 2.242 362 Y HA -0.045 4.503 4.550 -0.003 0.000 0.291 362 Y C 2.664 178.654 175.900 0.149 0.000 1.137 362 Y CA 1.089 59.299 58.100 0.183 0.000 1.181 362 Y CB -0.334 38.252 38.460 0.211 0.000 0.989 362 Y HN -0.010 nan 8.280 nan 0.000 0.527 363 R N 0.701 121.342 120.500 0.236 0.000 2.081 363 R HA -0.190 4.148 4.340 -0.003 0.000 0.235 363 R C 1.683 178.019 176.300 0.059 0.000 1.131 363 R CA 1.912 58.083 56.100 0.117 0.000 0.960 363 R CB -0.136 30.208 30.300 0.073 0.000 0.856 363 R HN 0.417 nan 8.270 nan 0.000 0.436 364 E N -0.637 119.588 120.200 0.043 0.000 2.358 364 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 364 E C 1.458 178.049 176.600 -0.015 0.000 1.010 364 E CA 0.655 57.053 56.400 -0.003 0.000 0.856 364 E CB 0.181 29.869 29.700 -0.020 0.000 0.795 364 E HN 0.381 nan 8.360 nan 0.000 0.504 365 A N 1.061 123.891 122.820 0.016 0.000 2.206 365 A HA 0.248 4.566 4.320 -0.003 0.000 0.211 365 A C 1.375 178.990 177.584 0.052 0.000 1.158 365 A CA 0.820 52.847 52.037 -0.018 0.000 0.761 365 A CB -0.630 18.304 19.000 -0.109 0.000 0.801 365 A HN 0.300 nan 8.150 nan 0.000 0.473 366 G N -1.244 107.576 108.800 0.033 0.000 2.569 366 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.259 366 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.259 366 G C -0.157 174.785 174.900 0.069 0.000 1.263 366 G CA 0.156 45.212 45.100 -0.075 0.000 0.928 366 G HN 0.535 nan 8.290 nan 0.000 0.572 367 Y N 0.673 121.085 120.300 0.187 0.000 2.335 367 Y HA 0.540 5.088 4.550 -0.003 0.000 0.331 367 Y C 0.952 177.026 175.900 0.291 0.000 1.094 367 Y CA 0.428 58.625 58.100 0.162 0.000 1.253 367 Y CB 0.660 39.172 38.460 0.087 0.000 1.203 367 Y HN 0.719 nan 8.280 nan 0.000 0.508 368 F N -0.202 119.862 119.950 0.189 0.000 2.741 368 F HA 0.740 5.265 4.527 -0.003 0.000 0.313 368 F C -1.589 174.243 175.800 0.053 0.000 1.153 368 F CA -1.774 56.277 58.000 0.085 0.000 0.931 368 F CB 1.450 40.470 39.000 0.032 0.000 1.335 368 F HN 0.183 nan 8.300 nan 0.000 0.460 369 R N 1.700 122.247 120.500 0.078 0.000 2.589 369 R HA 0.792 5.131 4.340 -0.003 0.000 0.293 369 R C -1.610 174.639 176.300 -0.084 0.000 0.963 369 R CA -0.983 55.074 56.100 -0.073 0.000 0.905 369 R CB 2.258 32.538 30.300 -0.033 0.000 1.144 369 R HN 0.671 nan 8.270 nan 0.000 0.459 370 L N 3.509 124.597 121.223 -0.226 0.000 2.410 370 L HA 0.438 4.776 4.340 -0.003 0.000 0.270 370 L C -0.299 176.322 176.870 -0.414 0.000 0.983 370 L CA -0.758 53.792 54.840 -0.482 0.000 0.822 370 L CB 1.431 43.102 42.059 -0.647 0.000 1.285 370 L HN 0.751 nan 8.230 nan 0.000 0.409 371 F N 1.744 121.681 119.950 -0.023 0.000 3.100 371 F HA -0.271 4.255 4.527 -0.002 0.000 0.283 371 F C 1.444 177.208 175.800 -0.061 0.000 0.900 371 F CA 0.585 58.547 58.000 -0.063 0.000 1.010 371 F CB -1.875 37.051 39.000 -0.123 0.000 1.029 371 F HN 0.901 nan 8.300 nan 0.000 0.637 372 G N -0.735 108.102 108.800 0.062 0.000 2.162 372 G HA2 -0.004 3.955 3.960 -0.003 0.000 0.260 372 G HA3 -0.004 3.955 3.960 -0.003 0.000 0.260 372 G C 0.331 175.234 174.900 0.004 0.000 0.976 372 G CA 0.077 45.200 45.100 0.039 0.000 0.655 372 G HN 1.466 nan 8.290 nan 0.000 0.533 373 G N -0.824 107.964 108.800 -0.021 0.000 2.495 373 G HA2 0.705 4.663 3.960 -0.003 0.000 0.318 373 G HA3 0.705 4.663 3.960 -0.003 0.000 0.318 373 G C -0.401 174.430 174.900 -0.114 0.000 1.257 373 G CA -0.653 44.409 45.100 -0.064 0.000 0.962 373 G HN 0.943 nan 8.290 nan 0.000 0.483 374 L N 2.584 123.703 121.223 -0.175 0.000 2.410 374 L HA 0.369 4.707 4.340 -0.003 0.000 0.273 374 L C 0.112 176.956 176.870 -0.044 0.000 1.144 374 L CA -0.018 54.736 54.840 -0.143 0.000 0.863 374 L CB 1.062 42.987 42.059 -0.223 0.000 1.140 374 L HN 0.201 nan 8.230 nan 0.000 0.463 375 V N 6.514 126.308 119.914 -0.200 0.000 2.389 375 V HA 0.276 4.394 4.120 -0.003 0.000 0.264 375 V C 0.421 176.514 176.094 -0.001 0.000 1.049 375 V CA -0.311 61.844 62.300 -0.241 0.000 0.932 375 V CB 0.549 31.856 31.823 -0.859 0.000 1.011 375 V HN 0.949 nan 8.190 nan 0.000 0.475 376 N N 4.524 123.314 118.700 0.149 0.000 2.433 376 N HA 0.040 4.778 4.740 -0.003 0.000 0.270 376 N C 0.670 176.254 175.510 0.123 0.000 1.354 376 N CA -0.273 52.925 53.050 0.247 0.000 0.889 376 N CB 0.819 39.551 38.487 0.409 0.000 1.285 376 N HN 0.296 nan 8.380 nan 0.000 0.503 377 V N 0.830 120.799 119.914 0.092 0.000 2.380 377 V HA -0.351 3.768 4.120 -0.003 0.000 0.251 377 V C 2.810 178.935 176.094 0.052 0.000 1.063 377 V CA 2.115 64.464 62.300 0.081 0.000 1.055 377 V CB -1.282 30.623 31.823 0.137 0.000 0.657 377 V HN 0.787 nan 8.190 nan 0.000 0.455 378 C N -0.062 119.252 119.300 0.023 0.000 2.401 378 C HA -0.185 4.273 4.460 -0.003 0.000 0.286 378 C C 2.022 176.975 174.990 -0.062 0.000 1.332 378 C CA 0.761 59.745 59.018 -0.057 0.000 1.795 378 C CB -1.364 26.258 27.740 -0.197 0.000 1.922 378 C HN 0.549 nan 8.230 nan 0.000 0.520 379 D N 0.474 120.870 120.400 -0.008 0.000 2.347 379 D HA 0.090 4.728 4.640 -0.003 0.000 0.213 379 D C 1.151 177.460 176.300 0.014 0.000 0.985 379 D CA 0.669 54.687 54.000 0.030 0.000 0.879 379 D CB -0.031 40.836 40.800 0.111 0.000 0.919 379 D HN 0.679 nan 8.370 nan 0.000 0.526 380 R N -0.317 120.186 120.500 0.005 0.000 2.787 380 R HA 0.520 4.859 4.340 -0.003 0.000 0.271 380 R C 0.950 177.243 176.300 -0.011 0.000 0.993 380 R CA -0.436 55.661 56.100 -0.006 0.000 0.993 380 R CB 1.612 31.907 30.300 -0.008 0.000 1.155 380 R HN -0.097 nan 8.270 nan 0.000 0.486 381 M N 0.183 119.770 119.600 -0.022 0.000 2.367 381 M HA 0.080 4.558 4.480 -0.003 0.000 0.256 381 M C 0.414 176.696 176.300 -0.031 0.000 1.091 381 M CA 0.069 55.352 55.300 -0.029 0.000 1.049 381 M CB 0.680 33.259 32.600 -0.035 0.000 1.406 381 M HN 0.605 nan 8.290 nan 0.000 0.498 382 S N 0.210 115.893 115.700 -0.027 0.000 2.584 382 S HA 0.166 4.634 4.470 -0.003 0.000 0.270 382 S C -0.039 174.565 174.600 0.005 0.000 1.346 382 S CA -0.712 57.473 58.200 -0.024 0.000 1.018 382 S CB 0.639 63.815 63.200 -0.040 0.000 0.899 382 S HN 0.352 nan 8.310 nan 0.000 0.542 383 C N 3.065 122.379 119.300 0.024 0.000 2.239 383 C HA 0.437 4.895 4.460 -0.003 0.000 0.323 383 C C 1.220 176.271 174.990 0.101 0.000 1.205 383 C CA -0.713 58.356 59.018 0.085 0.000 1.584 383 C CB -1.293 26.513 27.740 0.109 0.000 2.201 383 C HN 0.904 nan 8.230 nan 0.000 0.475 384 L N 1.158 122.447 121.223 0.109 0.000 2.693 384 L HA 0.225 4.564 4.340 -0.003 0.000 0.235 384 L C 0.413 177.349 176.870 0.109 0.000 1.127 384 L CA 0.438 55.324 54.840 0.077 0.000 0.914 384 L CB -0.136 41.944 42.059 0.035 0.000 1.193 384 L HN 0.601 nan 8.230 nan 0.000 0.502 385 C N -0.533 118.900 119.300 0.223 0.000 2.848 385 C HA 0.516 4.975 4.460 -0.003 0.000 0.317 385 C C -0.073 175.218 174.990 0.501 0.000 1.260 385 C CA -1.259 57.947 59.018 0.313 0.000 1.656 385 C CB 1.360 29.413 27.740 0.522 0.000 2.174 385 C HN 0.427 nan 8.230 nan 0.000 0.479 386 W N 1.175 122.600 121.300 0.207 0.000 2.079 386 W HA 0.529 5.187 4.660 -0.003 0.000 0.354 386 W C 0.063 176.759 176.519 0.295 0.000 1.302 386 W CA -1.318 56.155 57.345 0.214 0.000 1.281 386 W CB -1.187 28.298 29.460 0.041 0.000 1.165 386 W HN 0.893 nan 8.180 nan 0.000 0.603 387 C N 0.155 119.616 119.300 0.270 0.000 2.771 387 C HA 0.868 5.326 4.460 -0.003 0.000 0.333 387 C C -0.763 174.067 174.990 -0.267 0.000 1.267 387 C CA -1.364 57.692 59.018 0.063 0.000 1.721 387 C CB 0.767 28.491 27.740 -0.027 0.000 2.222 387 C HN 0.547 nan 8.230 nan 0.000 0.485 388 F N 1.482 121.380 119.950 -0.086 0.000 2.522 388 F HA 0.800 5.325 4.527 -0.003 0.000 0.324 388 F C 0.068 175.873 175.800 0.009 0.000 1.077 388 F CA -0.340 57.612 58.000 -0.080 0.000 0.944 388 F CB 1.449 40.324 39.000 -0.209 0.000 1.175 388 F HN 0.902 nan 8.300 nan 0.000 0.468 389 W N 1.558 122.906 121.300 0.081 0.000 2.950 389 W HA 0.800 5.459 4.660 -0.003 0.000 0.340 389 W C -2.086 174.449 176.519 0.027 0.000 1.139 389 W CA -1.190 56.154 57.345 -0.003 0.000 1.188 389 W CB 1.566 30.987 29.460 -0.065 0.000 1.426 389 W HN 0.441 nan 8.180 nan 0.000 0.531 390 K N 1.951 122.515 120.400 0.272 0.000 2.498 390 K HA 0.666 4.985 4.320 -0.003 0.000 0.254 390 K C -1.978 174.753 176.600 0.218 0.000 0.933 390 K CA -0.968 55.383 56.287 0.107 0.000 0.806 390 K CB 2.929 35.432 32.500 0.004 0.000 1.301 390 K HN 0.378 nan 8.250 nan 0.000 0.432 391 L N 2.080 123.402 121.223 0.166 0.000 2.528 391 L HA 0.363 4.701 4.340 -0.003 0.000 0.267 391 L C -1.615 175.287 176.870 0.052 0.000 0.961 391 L CA -0.358 54.560 54.840 0.130 0.000 0.866 391 L CB 1.622 43.791 42.059 0.184 0.000 1.248 391 L HN 0.451 nan 8.230 nan 0.000 0.404 392 K N 4.181 124.590 120.400 0.016 0.000 2.276 392 K HA 0.677 4.995 4.320 -0.003 0.000 0.283 392 K C -0.687 175.928 176.600 0.026 0.000 1.044 392 K CA -0.443 55.842 56.287 -0.005 0.000 0.944 392 K CB 1.442 33.929 32.500 -0.021 0.000 1.012 392 K HN 0.512 nan 8.250 nan 0.000 0.472 393 V N 0.724 120.666 119.914 0.048 0.000 2.876 393 V HA 0.533 4.651 4.120 -0.003 0.000 0.312 393 V C -2.823 173.311 176.094 0.068 0.000 1.085 393 V CA -3.192 59.141 62.300 0.055 0.000 0.945 393 V CB 1.730 33.590 31.823 0.061 0.000 1.017 393 V HN 0.522 nan 8.190 nan 0.000 0.428 394 P HA 0.207 nan 4.420 nan 0.000 0.268 394 P C 0.653 177.992 177.300 0.066 0.000 1.204 394 P CA -0.225 62.905 63.100 0.050 0.000 0.768 394 P CB 0.661 32.379 31.700 0.029 0.000 0.842 395 L N 3.062 124.332 121.223 0.079 0.000 2.187 395 L HA -0.176 4.162 4.340 -0.003 0.000 0.213 395 L C 2.218 179.116 176.870 0.047 0.000 1.100 395 L CA 2.136 57.024 54.840 0.081 0.000 0.765 395 L CB -1.904 40.205 42.059 0.083 0.000 0.904 395 L HN 0.412 nan 8.230 nan 0.000 0.437 396 S N -1.593 114.126 115.700 0.031 0.000 2.383 396 S HA -0.224 4.245 4.470 -0.003 0.000 0.227 396 S C 1.906 176.510 174.600 0.006 0.000 1.026 396 S CA 1.222 59.430 58.200 0.013 0.000 0.981 396 S CB -0.382 62.823 63.200 0.009 0.000 0.818 396 S HN 0.572 nan 8.310 nan 0.000 0.472 397 E N 1.042 121.249 120.200 0.011 0.000 2.072 397 E HA -0.023 4.326 4.350 -0.003 0.000 0.190 397 E C 2.082 178.682 176.600 0.000 0.000 0.982 397 E CA 0.924 57.325 56.400 0.000 0.000 0.803 397 E CB -0.232 29.469 29.700 0.001 0.000 0.755 397 E HN 0.577 nan 8.360 nan 0.000 0.453 398 L N 0.499 121.738 121.223 0.028 0.000 2.079 398 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 398 L C 2.582 179.453 176.870 0.002 0.000 1.081 398 L CA 1.097 55.964 54.840 0.044 0.000 0.752 398 L CB -0.400 41.733 42.059 0.124 0.000 0.896 398 L HN 0.214 nan 8.230 nan 0.000 0.433 399 A N -0.239 122.577 122.820 -0.008 0.000 2.067 399 A HA -0.148 4.171 4.320 -0.003 0.000 0.219 399 A C 2.223 179.778 177.584 -0.048 0.000 1.158 399 A CA 1.141 53.155 52.037 -0.039 0.000 0.661 399 A CB -0.376 18.607 19.000 -0.028 0.000 0.801 399 A HN 0.365 nan 8.150 nan 0.000 0.452 400 R N -0.183 120.293 120.500 -0.039 0.000 2.317 400 R HA 0.178 4.516 4.340 -0.003 0.000 0.208 400 R C -0.278 175.988 176.300 -0.057 0.000 0.914 400 R CA 0.130 56.203 56.100 -0.044 0.000 1.060 400 R CB 0.190 30.469 30.300 -0.036 0.000 1.015 400 R HN 0.370 nan 8.270 nan 0.000 0.498 401 S N -0.054 115.607 115.700 -0.064 0.000 2.638 401 S HA 0.320 4.789 4.470 -0.003 0.000 0.298 401 S C 0.490 175.026 174.600 -0.106 0.000 1.111 401 S CA -0.769 57.381 58.200 -0.084 0.000 1.027 401 S CB 2.345 65.500 63.200 -0.076 0.000 1.064 401 S HN 0.051 nan 8.310 nan 0.000 0.525 402 K N 0.311 120.632 120.400 -0.131 0.000 2.354 402 K HA 0.156 4.474 4.320 -0.003 0.000 0.194 402 K C -0.877 175.591 176.600 -0.219 0.000 1.038 402 K CA 0.343 56.534 56.287 -0.160 0.000 1.052 402 K CB 0.227 32.640 32.500 -0.146 0.000 0.861 402 K HN 0.742 nan 8.250 nan 0.000 0.535 403 D N -0.697 119.567 120.400 -0.226 0.000 2.710 403 D HA 0.262 4.901 4.640 -0.003 0.000 0.276 403 D C -0.913 175.250 176.300 -0.227 0.000 1.267 403 D CA -0.635 53.193 54.000 -0.287 0.000 0.772 403 D CB 0.768 41.252 40.800 -0.528 0.000 1.299 403 D HN -0.163 nan 8.370 nan 0.000 0.421 404 I N 0.090 120.537 120.570 -0.204 0.000 2.406 404 I HA 0.433 4.601 4.170 -0.003 0.000 0.290 404 I C -0.698 175.295 176.117 -0.207 0.000 0.999 404 I CA -0.833 60.373 61.300 -0.156 0.000 1.124 404 I CB 1.421 39.394 38.000 -0.044 0.000 1.289 404 I HN 0.159 nan 8.210 nan 0.000 0.441 405 L N 6.657 127.745 121.223 -0.225 0.000 2.334 405 L HA 0.618 4.957 4.340 -0.003 0.000 0.276 405 L C -0.588 176.236 176.870 -0.076 0.000 1.014 405 L CA -0.684 54.067 54.840 -0.147 0.000 0.815 405 L CB 2.510 44.476 42.059 -0.155 0.000 1.268 405 L HN 0.510 nan 8.230 nan 0.000 0.428 406 I N 3.145 123.699 120.570 -0.027 0.000 2.689 406 I HA 0.585 4.753 4.170 -0.003 0.000 0.299 406 I C -1.204 174.776 176.117 -0.228 0.000 1.059 406 I CA -0.485 60.716 61.300 -0.164 0.000 1.055 406 I CB 2.135 39.950 38.000 -0.309 0.000 1.243 406 I HN 0.804 nan 8.210 nan 0.000 0.425 407 R N 4.634 124.887 120.500 -0.411 0.000 2.707 407 R HA 0.766 5.104 4.340 -0.003 0.000 0.272 407 R C -1.312 174.736 176.300 -0.421 0.000 1.011 407 R CA -0.858 54.972 56.100 -0.450 0.000 0.893 407 R CB 1.726 31.498 30.300 -0.881 0.000 1.233 407 R HN 0.632 nan 8.270 nan 0.000 0.464 408 G N 1.514 110.148 108.800 -0.276 0.000 2.473 408 G HA2 0.616 4.574 3.960 -0.003 0.000 0.321 408 G HA3 0.616 4.574 3.960 -0.003 0.000 0.321 408 G C -1.267 173.535 174.900 -0.163 0.000 1.200 408 G CA -1.035 43.929 45.100 -0.227 0.000 0.963 408 G HN 0.600 nan 8.290 nan 0.000 0.483 409 M N 1.667 121.184 119.600 -0.137 0.000 2.395 409 M HA 0.375 4.853 4.480 -0.003 0.000 0.307 409 M C -1.151 175.125 176.300 -0.041 0.000 1.091 409 M CA -0.875 54.373 55.300 -0.087 0.000 0.919 409 M CB 2.166 34.698 32.600 -0.112 0.000 1.662 409 M HN 0.707 nan 8.290 nan 0.000 0.440 410 D N 2.655 123.046 120.400 -0.015 0.000 2.511 410 D HA 0.158 4.796 4.640 -0.003 0.000 0.276 410 D C -0.030 176.271 176.300 0.002 0.000 1.220 410 D CA -0.190 53.815 54.000 0.009 0.000 1.077 410 D CB 0.438 41.252 40.800 0.023 0.000 1.126 410 D HN 0.701 nan 8.370 nan 0.000 0.583 411 E N -1.412 118.792 120.200 0.006 0.000 2.494 411 E HA 0.044 4.392 4.350 -0.003 0.000 0.193 411 E C 0.834 177.430 176.600 -0.006 0.000 1.074 411 E CA 0.060 56.458 56.400 -0.004 0.000 0.867 411 E CB 0.133 29.827 29.700 -0.010 0.000 0.924 411 E HN 0.267 nan 8.360 nan 0.000 0.502 412 R N 0.437 120.936 120.500 -0.002 0.000 2.427 412 R HA 0.162 4.500 4.340 -0.003 0.000 0.262 412 R C 0.045 176.344 176.300 -0.002 0.000 0.943 412 R CA -0.117 55.982 56.100 -0.001 0.000 1.081 412 R CB 0.351 30.653 30.300 0.003 0.000 1.166 412 R HN 0.091 nan 8.270 nan 0.000 0.534 413 M N -0.152 119.444 119.600 -0.008 0.000 2.393 413 M HA -0.197 4.281 4.480 -0.003 0.000 0.201 413 M C -0.761 175.533 176.300 -0.010 0.000 0.403 413 M CA 1.288 56.580 55.300 -0.014 0.000 0.471 413 M CB -1.806 30.786 32.600 -0.013 0.000 1.669 413 M HN 0.143 nan 8.290 nan 0.000 0.864 414 M N -0.123 119.475 119.600 -0.004 0.000 2.268 414 M HA 0.647 5.125 4.480 -0.003 0.000 0.344 414 M C 0.043 176.343 176.300 -0.001 0.000 1.106 414 M CA -0.521 54.782 55.300 0.005 0.000 1.010 414 M CB 2.015 34.624 32.600 0.015 0.000 1.649 414 M HN 0.110 nan 8.290 nan 0.000 0.443 415 V N 3.788 123.707 119.914 0.008 0.000 2.815 415 V HA 0.379 4.497 4.120 -0.003 0.000 0.314 415 V C -0.258 175.881 176.094 0.076 0.000 1.064 415 V CA -0.605 61.699 62.300 0.005 0.000 0.952 415 V CB 2.372 34.181 31.823 -0.023 0.000 1.020 415 V HN 0.884 nan 8.190 nan 0.000 0.439 416 Q N 5.402 125.271 119.800 0.114 0.000 2.392 416 Q HA 0.280 4.618 4.340 -0.003 0.000 0.262 416 Q C -2.304 173.914 176.000 0.364 0.000 1.003 416 Q CA -1.225 54.719 55.803 0.234 0.000 0.888 416 Q CB 0.728 29.653 28.738 0.313 0.000 1.260 416 Q HN 0.556 nan 8.270 nan 0.000 0.435 417 P HA 0.089 nan 4.420 nan 0.000 0.281 417 P C -0.391 176.690 177.300 -0.366 0.000 1.249 417 P CA -0.255 62.882 63.100 0.063 0.000 0.810 417 P CB 1.179 32.922 31.700 0.072 0.000 1.008 418 R N 1.761 121.838 120.500 -0.707 0.000 2.092 418 R HA -0.004 4.334 4.340 -0.003 0.000 0.231 418 R C 0.243 176.318 176.300 -0.375 0.000 1.119 418 R CA 1.706 57.052 56.100 -1.256 0.000 0.970 418 R CB -1.297 28.406 30.300 -0.996 0.000 0.864 418 R HN 0.429 nan 8.270 nan 0.000 0.440 419 T N 1.586 116.068 114.554 -0.119 0.000 2.817 419 T HA 0.208 4.556 4.350 -0.003 0.000 0.293 419 T C 0.105 174.892 174.700 0.145 0.000 0.964 419 T CA -0.471 61.654 62.100 0.041 0.000 1.085 419 T CB 0.927 69.790 68.868 -0.007 0.000 0.921 419 T HN 0.236 nan 8.240 nan 0.000 0.502 420 M N 3.788 123.413 119.600 0.043 0.000 2.248 420 M HA 0.140 4.619 4.480 -0.003 0.000 0.345 420 M C -0.962 175.302 176.300 -0.061 0.000 1.243 420 M CA -0.080 55.063 55.300 -0.262 0.000 1.090 420 M CB 0.217 32.331 32.600 -0.809 0.000 1.683 420 M HN 0.753 nan 8.290 nan 0.000 0.450 421 Y N 5.676 125.902 120.300 -0.122 0.000 2.931 421 Y HA 0.239 4.787 4.550 -0.003 0.000 0.330 421 Y C -1.166 174.692 175.900 -0.071 0.000 1.115 421 Y CA -0.679 57.381 58.100 -0.067 0.000 1.283 421 Y CB 0.239 38.670 38.460 -0.049 0.000 1.215 421 Y HN 0.770 nan 8.280 nan 0.000 0.534 422 W N 6.912 128.018 121.300 -0.324 0.000 2.210 422 W HA 0.232 4.891 4.660 -0.003 0.000 0.330 422 W C -0.611 175.744 176.519 -0.273 0.000 1.334 422 W CA 0.397 57.587 57.345 -0.259 0.000 1.227 422 W CB 0.376 29.678 29.460 -0.263 0.000 1.178 422 W HN 0.704 nan 8.180 nan 0.000 0.560 423 N N 1.843 120.106 118.700 -0.729 0.000 2.610 423 N HA 0.331 5.069 4.740 -0.003 0.000 0.264 423 N C -0.455 174.500 175.510 -0.926 0.000 1.348 423 N CA -0.917 51.796 53.050 -0.562 0.000 0.819 423 N CB 1.425 39.779 38.487 -0.221 0.000 1.521 423 N HN 0.147 nan 8.380 nan 0.000 0.497 424 V N -0.280 119.349 119.914 -0.475 0.000 2.324 424 V HA -0.272 3.846 4.120 -0.003 0.000 0.250 424 V C 2.140 178.117 176.094 -0.195 0.000 1.060 424 V CA 2.606 64.738 62.300 -0.279 0.000 1.042 424 V CB -1.057 30.714 31.823 -0.086 0.000 0.650 424 V HN 0.999 nan 8.190 nan 0.000 0.450 425 T N -2.292 112.190 114.554 -0.119 0.000 3.107 425 T HA 0.037 4.386 4.350 -0.003 0.000 0.249 425 T C 0.924 175.566 174.700 -0.096 0.000 1.096 425 T CA 0.653 62.757 62.100 0.007 0.000 1.012 425 T CB -0.263 68.689 68.868 0.141 0.000 0.977 425 T HN 0.885 nan 8.240 nan 0.000 0.527 426 S N 0.244 115.752 115.700 -0.321 0.000 3.550 426 S HA -0.205 4.263 4.470 -0.003 0.000 0.372 426 S C -0.006 174.522 174.600 -0.119 0.000 0.966 426 S CA 0.441 58.434 58.200 -0.346 0.000 1.229 426 S CB -2.772 60.224 63.200 -0.340 0.000 0.917 426 S HN 0.750 nan 8.310 nan 0.000 0.496 427 M N 0.160 119.712 119.600 -0.080 0.000 2.528 427 M HA 0.595 5.073 4.480 -0.003 0.000 0.318 427 M C 0.601 176.904 176.300 0.004 0.000 1.195 427 M CA -1.045 54.252 55.300 -0.006 0.000 1.000 427 M CB 0.816 33.429 32.600 0.022 0.000 1.615 427 M HN 0.201 nan 8.290 nan 0.000 0.469 428 L N 1.344 122.587 121.223 0.033 0.000 3.737 428 L HA -0.266 4.072 4.340 -0.003 0.000 0.418 428 L C 0.225 177.143 176.870 0.079 0.000 1.216 428 L CA 0.673 55.549 54.840 0.060 0.000 0.915 428 L CB -2.117 39.969 42.059 0.045 0.000 1.834 428 L HN 0.807 nan 8.230 nan 0.000 0.943 429 N N 1.350 120.104 118.700 0.090 0.000 2.406 429 N HA 0.002 4.741 4.740 -0.003 0.000 0.274 429 N C 0.891 176.548 175.510 0.245 0.000 1.249 429 N CA 0.597 53.721 53.050 0.123 0.000 0.951 429 N CB 0.264 38.808 38.487 0.096 0.000 1.241 429 N HN 0.528 nan 8.380 nan 0.000 0.485 430 N N 4.740 123.599 118.700 0.265 0.000 2.299 430 N HA -0.020 4.718 4.740 -0.003 0.000 0.246 430 N C 0.075 175.832 175.510 0.412 0.000 1.254 430 N CA -0.681 52.547 53.050 0.297 0.000 0.879 430 N CB -0.279 38.310 38.487 0.170 0.000 1.214 430 N HN 0.397 nan 8.380 nan 0.000 0.510 431 W N 0.836 122.230 121.300 0.157 0.000 2.089 431 W HA 0.330 4.988 4.660 -0.003 0.000 0.355 431 W C -0.126 176.579 176.519 0.310 0.000 1.305 431 W CA -1.340 56.088 57.345 0.138 0.000 1.281 431 W CB -0.556 28.955 29.460 0.084 0.000 1.183 431 W HN -0.062 nan 8.180 nan 0.000 0.604 432 W N 2.078 123.401 121.300 0.039 0.000 2.343 432 W HA 0.033 4.692 4.660 -0.003 0.000 0.337 432 W C -0.088 176.277 176.519 -0.256 0.000 1.320 432 W CA -1.097 56.212 57.345 -0.059 0.000 1.290 432 W CB -1.411 28.079 29.460 0.050 0.000 1.206 432 W HN 0.337 nan 8.180 nan 0.000 0.565 433 Y N 3.892 124.220 120.300 0.047 0.000 2.377 433 Y HA 0.218 4.766 4.550 -0.003 0.000 0.330 433 Y C 0.529 176.403 175.900 -0.044 0.000 1.108 433 Y CA -0.049 58.048 58.100 -0.005 0.000 1.308 433 Y CB 0.385 38.861 38.460 0.027 0.000 1.216 433 Y HN 0.401 nan 8.280 nan 0.000 0.518 434 R N 4.768 125.072 120.500 -0.327 0.000 2.534 434 R HA 0.683 5.021 4.340 -0.003 0.000 0.301 434 R C -2.201 173.973 176.300 -0.210 0.000 0.961 434 R CA -0.727 55.180 56.100 -0.322 0.000 0.871 434 R CB 1.371 31.295 30.300 -0.626 0.000 1.170 434 R HN 0.575 nan 8.270 nan 0.000 0.446 435 V N 3.946 123.727 119.914 -0.220 0.000 2.378 435 V HA 0.492 4.610 4.120 -0.003 0.000 0.288 435 V C 0.093 176.095 176.094 -0.153 0.000 1.016 435 V CA -0.744 61.486 62.300 -0.115 0.000 0.840 435 V CB 1.337 33.089 31.823 -0.119 0.000 0.994 435 V HN 0.978 nan 8.190 nan 0.000 0.431 436 A N 6.408 129.144 122.820 -0.140 0.000 2.371 436 A HA 0.750 5.069 4.320 -0.003 0.000 0.257 436 A C -0.346 177.186 177.584 -0.086 0.000 1.089 436 A CA -0.151 51.749 52.037 -0.228 0.000 0.794 436 A CB 0.218 19.083 19.000 -0.225 0.000 1.029 436 A HN 0.773 nan 8.150 nan 0.000 0.488 437 I N 2.789 123.257 120.570 -0.170 0.000 2.389 437 I HA 0.297 4.465 4.170 -0.003 0.000 0.288 437 I C -0.853 175.105 176.117 -0.265 0.000 0.999 437 I CA -0.360 60.770 61.300 -0.283 0.000 1.129 437 I CB 1.464 39.332 38.000 -0.219 0.000 1.288 437 I HN 0.373 nan 8.210 nan 0.000 0.444 438 I N 6.176 126.559 120.570 -0.310 0.000 2.389 438 I HA 0.386 4.554 4.170 -0.003 0.000 0.288 438 I C 0.069 176.051 176.117 -0.224 0.000 0.999 438 I CA -0.542 60.635 61.300 -0.205 0.000 1.129 438 I CB 1.548 39.462 38.000 -0.144 0.000 1.288 438 I HN 0.627 nan 8.210 nan 0.000 0.444 439 R N 5.522 125.922 120.500 -0.166 0.000 2.265 439 R HA 0.380 4.718 4.340 -0.003 0.000 0.314 439 R C -0.657 175.580 176.300 -0.105 0.000 1.053 439 R CA -0.196 55.817 56.100 -0.144 0.000 0.931 439 R CB 0.844 31.077 30.300 -0.112 0.000 1.024 439 R HN 0.608 nan 8.270 nan 0.000 0.457 440 E N 3.455 123.596 120.200 -0.098 0.000 2.402 440 E HA 0.236 4.584 4.350 -0.003 0.000 0.244 440 E C 0.172 176.740 176.600 -0.053 0.000 0.945 440 E CA -0.088 56.272 56.400 -0.068 0.000 0.774 440 E CB 1.670 31.332 29.700 -0.064 0.000 1.296 440 E HN 1.025 nan 8.360 nan 0.000 0.414 441 G N 3.222 111.996 108.800 -0.043 0.000 2.574 441 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.301 441 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.301 441 G C 0.497 175.377 174.900 -0.035 0.000 1.166 441 G CA 0.059 45.139 45.100 -0.033 0.000 0.971 441 G HN 0.503 nan 8.290 nan 0.000 0.542 442 E N 1.637 121.820 120.200 -0.029 0.000 2.496 442 E HA 0.495 4.843 4.350 -0.003 0.000 0.200 442 E C 0.212 176.795 176.600 -0.028 0.000 1.016 442 E CA 0.470 56.855 56.400 -0.025 0.000 0.962 442 E CB 0.705 30.396 29.700 -0.014 0.000 1.071 442 E HN 0.344 nan 8.360 nan 0.000 0.457 443 S N -0.099 115.574 115.700 -0.045 0.000 2.632 443 S HA 0.637 5.106 4.470 -0.003 0.000 0.289 443 S C -0.428 174.106 174.600 -0.110 0.000 1.115 443 S CA -0.676 57.491 58.200 -0.055 0.000 0.889 443 S CB 1.719 64.894 63.200 -0.041 0.000 1.116 443 S HN 0.055 nan 8.310 nan 0.000 0.486 444 L N 1.711 122.841 121.223 -0.155 0.000 2.329 444 L HA 0.649 4.987 4.340 -0.003 0.000 0.279 444 L C -0.018 176.581 176.870 -0.451 0.000 1.014 444 L CA -0.634 53.991 54.840 -0.359 0.000 0.814 444 L CB 1.599 43.372 42.059 -0.478 0.000 1.257 444 L HN 0.459 nan 8.230 nan 0.000 0.424 445 R N 1.878 122.065 120.500 -0.521 0.000 2.637 445 R HA 0.663 5.002 4.340 -0.003 0.000 0.291 445 R C -1.666 174.306 176.300 -0.547 0.000 0.963 445 R CA -0.502 55.374 56.100 -0.373 0.000 0.901 445 R CB 1.492 31.701 30.300 -0.152 0.000 1.160 445 R HN 0.359 nan 8.270 nan 0.000 0.457 446 F N 1.435 121.382 119.950 -0.004 0.000 2.508 446 F HA 0.396 4.922 4.527 -0.003 0.000 0.325 446 F C -0.102 175.760 175.800 0.103 0.000 1.090 446 F CA -0.607 57.406 58.000 0.022 0.000 0.945 446 F CB 2.216 41.222 39.000 0.010 0.000 1.156 446 F HN 0.338 nan 8.300 nan 0.000 0.463 447 E N 1.926 122.306 120.200 0.300 0.000 2.218 447 E HA 0.251 4.599 4.350 -0.003 0.000 0.263 447 E C -0.894 175.949 176.600 0.406 0.000 0.879 447 E CA -0.716 55.875 56.400 0.318 0.000 0.762 447 E CB 1.495 31.354 29.700 0.264 0.000 1.166 447 E HN 0.612 nan 8.360 nan 0.000 0.415 448 H N 2.446 121.640 119.070 0.207 0.000 2.671 448 H HA 0.023 4.578 4.556 -0.003 0.000 0.372 448 H C -1.468 173.824 175.328 -0.059 0.000 1.227 448 H CA -1.691 54.444 56.048 0.144 0.000 1.426 448 H CB 0.733 30.598 29.762 0.172 0.000 1.480 448 H HN 0.349 nan 8.280 nan 0.000 0.611 449 P HA -0.130 nan 4.420 nan 0.000 0.215 449 P C 0.270 177.235 177.300 -0.559 0.000 1.157 449 P CA 1.377 63.897 63.100 -0.966 0.000 0.863 449 P CB 0.275 31.585 31.700 -0.651 0.000 0.787 450 V N -5.503 114.296 119.914 -0.193 0.000 3.114 450 V HA 0.629 4.747 4.120 -0.003 0.000 0.308 450 V C -0.802 175.309 176.094 0.029 0.000 1.168 450 V CA -1.277 60.974 62.300 -0.082 0.000 1.015 450 V CB 2.384 34.174 31.823 -0.054 0.000 1.050 450 V HN -0.300 nan 8.190 nan 0.000 0.433 451 V N 1.882 121.805 119.914 0.015 0.000 2.513 451 V HA 0.791 4.909 4.120 -0.003 0.000 0.299 451 V C 0.882 176.988 176.094 0.020 0.000 1.035 451 V CA -0.160 62.160 62.300 0.033 0.000 0.889 451 V CB 1.501 33.336 31.823 0.020 0.000 0.988 451 V HN 1.482 nan 8.190 nan 0.000 0.440 452 A N 3.777 126.623 122.820 0.043 0.000 2.545 452 A HA 0.297 4.616 4.320 -0.003 0.000 0.253 452 A C 1.145 178.719 177.584 -0.017 0.000 1.074 452 A CA 0.979 53.025 52.037 0.016 0.000 0.760 452 A CB -0.898 18.147 19.000 0.075 0.000 1.005 452 A HN 1.522 nan 8.150 nan 0.000 0.506 453 N N -0.280 118.373 118.700 -0.079 0.000 2.900 453 N HA -0.190 4.549 4.740 -0.003 0.000 0.240 453 N C -0.261 175.225 175.510 -0.041 0.000 0.953 453 N CA 2.378 55.383 53.050 -0.074 0.000 0.950 453 N CB -1.167 37.300 38.487 -0.033 0.000 1.102 453 N HN 0.888 nan 8.380 nan 0.000 0.593 454 K N -1.460 118.922 120.400 -0.030 0.000 2.522 454 K HA 0.548 4.867 4.320 -0.003 0.000 0.275 454 K C -2.834 173.758 176.600 -0.015 0.000 1.006 454 K CA -1.681 54.598 56.287 -0.015 0.000 0.890 454 K CB 1.589 34.090 32.500 0.002 0.000 1.475 454 K HN -0.177 nan 8.250 nan 0.000 0.441 455 P HA 0.223 nan 4.420 nan 0.000 0.286 455 P C 0.168 177.471 177.300 0.005 0.000 1.293 455 P CA -0.006 63.091 63.100 -0.005 0.000 0.770 455 P CB 0.357 32.058 31.700 0.001 0.000 1.206 456 G N -3.002 105.805 108.800 0.012 0.000 2.198 456 G HA2 0.075 4.033 3.960 -0.003 0.000 0.156 456 G HA3 0.075 4.033 3.960 -0.003 0.000 0.156 456 G C 0.279 175.205 174.900 0.044 0.000 1.012 456 G CA -0.211 44.907 45.100 0.029 0.000 0.692 456 G HN 0.846 nan 8.290 nan 0.000 0.492 457 G N -0.686 108.124 108.800 0.018 0.000 2.601 457 G HA2 0.540 4.498 3.960 -0.003 0.000 0.317 457 G HA3 0.540 4.498 3.960 -0.003 0.000 0.317 457 G C 1.076 175.998 174.900 0.037 0.000 1.246 457 G CA -0.191 44.914 45.100 0.009 0.000 1.012 457 G HN 0.658 nan 8.290 nan 0.000 0.494 458 W N -0.626 120.697 121.300 0.039 0.000 2.425 458 W HA -0.047 4.612 4.660 -0.002 0.000 0.277 458 W C 1.561 178.107 176.519 0.045 0.000 1.231 458 W CA 0.645 58.004 57.345 0.022 0.000 1.248 458 W CB -0.470 28.981 29.460 -0.016 0.000 1.117 458 W HN 0.321 nan 8.180 nan 0.000 0.568 459 M N 1.272 120.637 119.600 -0.392 0.000 2.132 459 M HA -0.169 4.309 4.480 -0.003 0.000 0.263 459 M C 1.806 178.083 176.300 -0.038 0.000 1.065 459 M CA 1.928 57.050 55.300 -0.296 0.000 1.122 459 M CB -0.721 31.566 32.600 -0.521 0.000 1.365 459 M HN -0.106 nan 8.290 nan 0.000 0.411 460 D N 0.104 120.477 120.400 -0.045 0.000 2.123 460 D HA -0.205 4.433 4.640 -0.003 0.000 0.196 460 D C 1.993 178.325 176.300 0.053 0.000 0.992 460 D CA 1.348 55.351 54.000 0.005 0.000 0.833 460 D CB -0.354 40.447 40.800 0.001 0.000 0.954 460 D HN 0.392 nan 8.370 nan 0.000 0.455 461 R N 1.028 121.584 120.500 0.092 0.000 2.066 461 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 461 R C 2.370 178.747 176.300 0.129 0.000 1.131 461 R CA 0.883 57.049 56.100 0.110 0.000 0.955 461 R CB -0.242 30.139 30.300 0.135 0.000 0.851 461 R HN -0.043 nan 8.270 nan 0.000 0.432 462 V N 1.830 121.864 119.914 0.199 0.000 2.407 462 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 462 V C 2.266 178.440 176.094 0.132 0.000 1.055 462 V CA 1.822 64.246 62.300 0.207 0.000 1.049 462 V CB -0.382 31.657 31.823 0.360 0.000 0.662 462 V HN 0.364 nan 8.190 nan 0.000 0.455 463 K N 0.245 120.707 120.400 0.104 0.000 2.057 463 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 463 K C 2.261 178.890 176.600 0.049 0.000 1.050 463 K CA 1.457 57.782 56.287 0.064 0.000 0.935 463 K CB -0.448 32.076 32.500 0.041 0.000 0.715 463 K HN 0.473 nan 8.250 nan 0.000 0.439 464 A N 1.651 124.501 122.820 0.050 0.000 2.070 464 A HA -0.167 4.152 4.320 -0.003 0.000 0.220 464 A C 1.657 179.264 177.584 0.039 0.000 1.159 464 A CA 1.340 53.400 52.037 0.039 0.000 0.656 464 A CB -0.250 18.773 19.000 0.038 0.000 0.800 464 A HN 0.344 nan 8.150 nan 0.000 0.453 465 E N -1.796 118.435 120.200 0.052 0.000 2.478 465 E HA 0.257 4.606 4.350 -0.003 0.000 0.194 465 E C 1.114 177.739 176.600 0.042 0.000 1.045 465 E CA 0.268 56.696 56.400 0.047 0.000 0.868 465 E CB 0.005 29.741 29.700 0.060 0.000 0.885 465 E HN 0.715 nan 8.360 nan 0.000 0.505 466 G N 1.264 110.089 108.800 0.042 0.000 2.141 466 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.242 466 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.242 466 G C 0.460 175.383 174.900 0.039 0.000 0.982 466 G CA -0.169 44.951 45.100 0.032 0.000 0.662 466 G HN 0.461 nan 8.290 nan 0.000 0.527 467 G N -0.677 108.160 108.800 0.062 0.000 2.537 467 G HA2 0.475 4.433 3.960 -0.003 0.000 0.273 467 G HA3 0.475 4.433 3.960 -0.003 0.000 0.273 467 G C -0.644 174.304 174.900 0.080 0.000 1.189 467 G CA 0.342 45.487 45.100 0.076 0.000 0.881 467 G HN 0.281 nan 8.290 nan 0.000 0.535 468 D N 0.684 121.129 120.400 0.074 0.000 2.427 468 D HA 0.217 4.855 4.640 -0.003 0.000 0.226 468 D C 1.489 177.858 176.300 0.115 0.000 1.076 468 D CA -0.603 53.433 54.000 0.060 0.000 0.849 468 D CB 0.810 41.620 40.800 0.016 0.000 1.052 468 D HN 0.173 nan 8.370 nan 0.000 0.515 469 I N 2.922 123.593 120.570 0.168 0.000 2.423 469 I HA -0.224 3.944 4.170 -0.003 0.000 0.254 469 I C 1.866 178.141 176.117 0.263 0.000 1.151 469 I CA 0.775 62.269 61.300 0.323 0.000 1.421 469 I CB 0.104 38.306 38.000 0.336 0.000 1.079 469 I HN 0.456 nan 8.210 nan 0.000 0.431 470 L N 0.522 121.800 121.223 0.090 0.000 2.599 470 L HA -0.012 4.326 4.340 -0.003 0.000 0.230 470 L C 0.852 177.700 176.870 -0.036 0.000 1.141 470 L CA -0.317 54.529 54.840 0.010 0.000 0.877 470 L CB -0.786 41.231 42.059 -0.071 0.000 1.009 470 L HN 0.347 nan 8.230 nan 0.000 0.447 471 D N -1.611 118.773 120.400 -0.027 0.000 2.414 471 D HA -0.075 4.564 4.640 -0.003 0.000 0.251 471 D C 0.790 176.981 176.300 -0.183 0.000 1.252 471 D CA -0.337 53.616 54.000 -0.078 0.000 0.999 471 D CB 0.425 41.201 40.800 -0.039 0.000 1.093 471 D HN -0.213 nan 8.370 nan 0.000 0.515 472 N N -0.701 117.885 118.700 -0.190 0.000 2.550 472 N HA -0.119 4.620 4.740 -0.003 0.000 0.186 472 N C 0.179 175.432 175.510 -0.428 0.000 1.110 472 N CA 0.467 53.335 53.050 -0.303 0.000 0.912 472 N CB -0.434 37.941 38.487 -0.186 0.000 0.968 472 N HN 0.434 nan 8.380 nan 0.000 0.448 473 N N -0.395 118.160 118.700 -0.243 0.000 2.416 473 N HA 0.033 4.772 4.740 -0.003 0.000 0.267 473 N C -0.581 175.071 175.510 0.237 0.000 1.294 473 N CA -0.364 52.671 53.050 -0.024 0.000 0.891 473 N CB -0.060 38.471 38.487 0.073 0.000 1.238 473 N HN 0.109 nan 8.380 nan 0.000 0.508 474 W N -0.518 120.785 121.300 0.006 0.000 4.233 474 W HA -0.265 4.393 4.660 -0.003 0.000 0.328 474 W C 1.186 177.781 176.519 0.126 0.000 1.212 474 W CA 0.608 57.990 57.345 0.062 0.000 0.752 474 W CB -1.971 27.328 29.460 -0.268 0.000 2.277 474 W HN 0.443 nan 8.180 nan 0.000 1.465 475 G N -0.795 108.141 108.800 0.228 0.000 2.176 475 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.253 475 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.253 475 G C 0.318 175.307 174.900 0.148 0.000 0.979 475 G CA 0.578 45.791 45.100 0.188 0.000 0.641 475 G HN 0.313 nan 8.290 nan 0.000 0.530 476 E N 0.192 120.470 120.200 0.131 0.000 2.373 476 E HA 0.378 4.726 4.350 -0.003 0.000 0.263 476 E C 0.661 177.292 176.600 0.051 0.000 1.073 476 E CA -0.476 55.965 56.400 0.068 0.000 0.894 476 E CB 2.183 31.888 29.700 0.008 0.000 1.008 476 E HN 0.249 nan 8.360 nan 0.000 0.420 477 V N 3.944 123.877 119.914 0.031 0.000 2.673 477 V HA -0.090 4.028 4.120 -0.003 0.000 0.303 477 V C 0.415 176.517 176.094 0.014 0.000 1.046 477 V CA 0.541 62.853 62.300 0.020 0.000 1.126 477 V CB 0.140 31.970 31.823 0.013 0.000 0.934 477 V HN 0.924 nan 8.190 nan 0.000 0.487 478 D N 0.000 120.408 120.400 0.013 0.000 6.856 478 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 478 D CA 0.000 54.006 54.000 0.009 0.000 0.868 478 D CB 0.000 40.801 40.800 0.002 0.000 0.688 478 D HN 0.000 nan 8.370 nan 0.000 0.683