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 1vec_1_A DATA FIRST_RESID 83 DATA SEQUENCE KGNEFEDYCL KRELLMGIFE MGWEKPSPIQ EESIPIALSG RDILARAKNG DATA SEQUENCE TGKSGAYLIP LLERLDLKKD NIQAMVIVPT RELALQVSQI CIQVSKHMGG DATA SEQUENCE AKVMATTGGT NLRDDIMRLD DTVHVVIATP GRILDLIKKG VAKVDHVQMI DATA SEQUENCE VLDEADKLLS QDFVQIMEDI ILTLPKNRQI LLYSATFPLS VQKFMNSHLE DATA SEQUENCE KPYEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 K HA 0.000 nan 4.320 nan 0.000 0.191 83 K C 0.000 176.608 176.600 0.014 0.000 0.988 83 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 83 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 84 G N 0.169 108.973 108.800 0.007 0.000 2.168 84 G HA2 -0.209 3.751 3.960 0.001 0.000 0.197 84 G HA3 -0.209 3.751 3.960 0.001 0.000 0.197 84 G C -0.339 174.616 174.900 0.091 0.000 0.997 84 G CA 0.219 45.373 45.100 0.089 0.000 0.658 84 G HN 0.846 nan 8.290 nan 0.000 0.513 85 N N -0.338 118.341 118.700 -0.036 0.000 2.351 85 N HA 0.293 5.034 4.740 0.001 0.000 0.254 85 N C -0.785 174.611 175.510 -0.190 0.000 1.241 85 N CA -0.512 52.500 53.050 -0.063 0.000 0.883 85 N CB 1.010 39.477 38.487 -0.034 0.000 1.202 85 N HN 0.226 nan 8.380 nan 0.000 0.512 86 E N 0.264 120.259 120.200 -0.343 0.000 2.292 86 E HA 0.204 4.554 4.350 0.001 0.000 0.272 86 E C -0.079 176.150 176.600 -0.618 0.000 0.881 86 E CA -0.738 55.458 56.400 -0.339 0.000 0.754 86 E CB 1.559 31.169 29.700 -0.151 0.000 1.201 86 E HN 0.007 nan 8.360 nan 0.000 0.425 87 F N 1.677 121.492 119.950 -0.225 0.000 2.120 87 F HA -0.226 4.303 4.527 0.003 0.000 0.300 87 F C 2.345 177.978 175.800 -0.279 0.000 1.095 87 F CA 1.576 59.414 58.000 -0.270 0.000 1.249 87 F CB 0.192 39.160 39.000 -0.053 0.000 0.995 87 F HN 0.492 nan 8.300 nan 0.000 0.480 88 E N -0.198 120.038 120.200 0.060 0.000 2.516 88 E HA -0.149 4.202 4.350 0.001 0.000 0.199 88 E C 0.347 176.912 176.600 -0.057 0.000 1.069 88 E CA 0.943 57.368 56.400 0.043 0.000 0.876 88 E CB -0.487 29.275 29.700 0.105 0.000 0.843 88 E HN 0.429 nan 8.360 nan 0.000 0.530 89 D N 0.168 120.420 120.400 -0.247 0.000 2.339 89 D HA 0.008 4.649 4.640 0.001 0.000 0.217 89 D C 0.406 176.695 176.300 -0.018 0.000 1.050 89 D CA 0.259 54.149 54.000 -0.183 0.000 0.856 89 D CB -0.057 40.591 40.800 -0.254 0.000 0.922 89 D HN 0.469 nan 8.370 nan 0.000 0.518 90 Y N -0.612 119.723 120.300 0.060 0.000 2.555 90 Y HA 0.163 4.713 4.550 0.000 0.000 0.259 90 Y C 0.862 176.792 175.900 0.050 0.000 1.179 90 Y CA -0.814 57.317 58.100 0.052 0.000 1.230 90 Y CB 0.406 38.911 38.460 0.075 0.000 1.146 90 Y HN -0.119 nan 8.280 nan 0.000 0.526 91 C N 2.412 121.813 119.300 0.169 0.000 4.058 91 C HA -0.203 4.258 4.460 0.001 0.000 0.307 91 C C -0.428 174.627 174.990 0.108 0.000 1.247 91 C CA -0.546 58.538 59.018 0.111 0.000 2.165 91 C CB -2.436 25.359 27.740 0.092 0.000 1.350 91 C HN 0.445 nan 8.230 nan 0.000 0.648 92 L N 2.961 124.246 121.223 0.104 0.000 2.342 92 L HA 0.542 4.882 4.340 0.001 0.000 0.271 92 L C 0.518 177.415 176.870 0.045 0.000 1.008 92 L CA -0.802 54.087 54.840 0.081 0.000 0.818 92 L CB 1.196 43.312 42.059 0.096 0.000 1.296 92 L HN 0.264 nan 8.230 nan 0.000 0.427 93 K N 1.218 121.634 120.400 0.027 0.000 2.436 93 K HA 0.038 4.359 4.320 0.001 0.000 0.275 93 K C 0.941 177.545 176.600 0.007 0.000 0.999 93 K CA -0.039 56.258 56.287 0.015 0.000 0.980 93 K CB 0.958 33.462 32.500 0.007 0.000 0.919 93 K HN 0.497 nan 8.250 nan 0.000 0.484 94 R N 2.265 122.772 120.500 0.012 0.000 2.091 94 R HA -0.227 4.114 4.340 0.001 0.000 0.238 94 R C 1.024 177.323 176.300 -0.002 0.000 1.136 94 R CA 1.931 58.039 56.100 0.013 0.000 0.959 94 R CB 0.105 30.413 30.300 0.014 0.000 0.856 94 R HN 0.587 nan 8.270 nan 0.000 0.437 95 E N 0.616 120.815 120.200 -0.002 0.000 2.110 95 E HA -0.194 4.157 4.350 0.001 0.000 0.193 95 E C 1.704 178.306 176.600 0.004 0.000 0.988 95 E CA 1.026 57.431 56.400 0.008 0.000 0.804 95 E CB -0.250 29.464 29.700 0.024 0.000 0.745 95 E HN 0.238 nan 8.360 nan 0.000 0.458 96 L N 0.101 121.310 121.223 -0.023 0.000 2.109 96 L HA -0.047 4.294 4.340 0.001 0.000 0.207 96 L C 1.820 178.604 176.870 -0.144 0.000 1.086 96 L CA 1.436 56.240 54.840 -0.059 0.000 0.760 96 L CB -0.363 41.671 42.059 -0.041 0.000 0.910 96 L HN 0.150 nan 8.230 nan 0.000 0.437 97 L N -1.292 119.835 121.223 -0.159 0.000 2.042 97 L HA -0.271 4.070 4.340 0.001 0.000 0.210 97 L C 2.587 179.247 176.870 -0.351 0.000 1.076 97 L CA 1.796 56.423 54.840 -0.355 0.000 0.749 97 L CB -0.414 41.548 42.059 -0.161 0.000 0.893 97 L HN 0.329 nan 8.230 nan 0.000 0.432 98 M N -0.754 118.803 119.600 -0.072 0.000 2.082 98 M HA -0.199 4.281 4.480 0.001 0.000 0.258 98 M C 2.301 178.603 176.300 0.003 0.000 1.069 98 M CA 2.131 57.458 55.300 0.044 0.000 1.102 98 M CB -0.982 31.634 32.600 0.027 0.000 1.336 98 M HN 0.379 nan 8.290 nan 0.000 0.404 99 G N 0.245 109.017 108.800 -0.047 0.000 2.418 99 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 99 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 99 G C 1.456 176.187 174.900 -0.281 0.000 1.158 99 G CA 0.839 45.867 45.100 -0.120 0.000 0.771 99 G HN 0.394 nan 8.290 nan 0.000 0.545 100 I N -0.104 120.233 120.570 -0.388 0.000 2.127 100 I HA -0.183 3.987 4.170 0.001 0.000 0.241 100 I C 2.564 178.418 176.117 -0.438 0.000 1.075 100 I CA 1.272 62.259 61.300 -0.520 0.000 1.334 100 I CB -0.323 37.204 38.000 -0.788 0.000 1.040 100 I HN 0.168 nan 8.210 nan 0.000 0.405 101 F N 0.689 120.519 119.950 -0.200 0.000 2.216 101 F HA -0.189 4.339 4.527 0.001 0.000 0.300 101 F C 2.337 178.047 175.800 -0.151 0.000 1.085 101 F CA 0.789 58.720 58.000 -0.116 0.000 1.326 101 F CB -0.380 38.589 39.000 -0.051 0.000 1.027 101 F HN 0.113 nan 8.300 nan 0.000 0.497 102 E N -0.231 119.958 120.200 -0.017 0.000 2.478 102 E HA -0.128 4.223 4.350 0.001 0.000 0.198 102 E C 1.874 178.343 176.600 -0.219 0.000 1.046 102 E CA 0.348 56.703 56.400 -0.076 0.000 0.870 102 E CB -0.042 29.626 29.700 -0.053 0.000 0.818 102 E HN 0.389 nan 8.360 nan 0.000 0.527 103 M N -1.205 118.136 119.600 -0.432 0.000 2.514 103 M HA 0.108 4.588 4.480 0.001 0.000 0.258 103 M C 1.477 177.489 176.300 -0.479 0.000 1.119 103 M CA 0.776 55.646 55.300 -0.715 0.000 1.111 103 M CB 0.368 31.912 32.600 -1.761 0.000 1.390 103 M HN 0.274 nan 8.290 nan 0.000 0.475 104 G N -0.833 107.838 108.800 -0.215 0.000 2.179 104 G HA2 -0.159 3.802 3.960 0.001 0.000 0.220 104 G HA3 -0.159 3.802 3.960 0.001 0.000 0.220 104 G C -0.577 174.484 174.900 0.268 0.000 0.990 104 G CA -0.506 44.612 45.100 0.030 0.000 0.646 104 G HN 0.378 nan 8.290 nan 0.000 0.517 105 W N 2.439 123.807 121.300 0.112 0.000 2.430 105 W HA 0.574 5.234 4.660 0.001 0.000 0.380 105 W C 0.909 177.657 176.519 0.382 0.000 1.045 105 W CA -0.974 56.483 57.345 0.187 0.000 1.547 105 W CB -0.366 29.136 29.460 0.069 0.000 1.554 105 W HN 0.341 nan 8.180 nan 0.000 0.378 106 E N 1.185 121.702 120.200 0.528 0.000 2.051 106 E HA -0.102 4.248 4.350 0.001 0.000 0.189 106 E C 0.117 177.041 176.600 0.541 0.000 0.979 106 E CA 1.044 57.711 56.400 0.446 0.000 0.803 106 E CB 0.395 30.214 29.700 0.199 0.000 0.761 106 E HN 0.040 nan 8.360 nan 0.000 0.451 107 K N 0.651 121.291 120.400 0.399 0.000 2.371 107 K HA 0.268 4.588 4.320 0.001 0.000 0.251 107 K C -2.645 173.995 176.600 0.067 0.000 0.934 107 K CA -2.249 54.149 56.287 0.185 0.000 0.798 107 K CB 1.891 34.431 32.500 0.066 0.000 1.204 107 K HN -0.118 nan 8.250 nan 0.000 0.427 108 P HA 0.019 nan 4.420 nan 0.000 0.271 108 P C -0.586 176.633 177.300 -0.135 0.000 1.216 108 P CA -0.309 62.548 63.100 -0.406 0.000 0.771 108 P CB 0.978 32.262 31.700 -0.692 0.000 0.864 109 S N 4.023 119.668 115.700 -0.091 0.000 2.608 109 S HA 0.203 4.674 4.470 0.001 0.000 0.261 109 S C -1.272 173.296 174.600 -0.052 0.000 1.314 109 S CA -0.955 57.204 58.200 -0.069 0.000 0.992 109 S CB -0.373 62.770 63.200 -0.095 0.000 0.935 109 S HN 0.369 nan 8.310 nan 0.000 0.564 110 P HA -0.129 nan 4.420 nan 0.000 0.218 110 P C 1.532 178.834 177.300 0.003 0.000 1.148 110 P CA 0.777 63.872 63.100 -0.009 0.000 0.822 110 P CB -0.089 31.611 31.700 0.000 0.000 0.784 111 I N -0.075 120.496 120.570 0.001 0.000 2.353 111 I HA -0.198 3.973 4.170 0.001 0.000 0.248 111 I C 2.408 178.539 176.117 0.023 0.000 1.119 111 I CA 1.640 62.961 61.300 0.035 0.000 1.417 111 I CB -0.676 37.346 38.000 0.038 0.000 1.078 111 I HN -0.155 nan 8.210 nan 0.000 0.421 112 Q N -0.145 119.636 119.800 -0.032 0.000 2.172 112 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 112 Q C 2.096 178.048 176.000 -0.080 0.000 0.964 112 Q CA 1.563 57.341 55.803 -0.041 0.000 0.855 112 Q CB -0.236 28.479 28.738 -0.037 0.000 0.918 112 Q HN 0.655 nan 8.270 nan 0.000 0.444 113 E N 1.453 121.616 120.200 -0.061 0.000 2.047 113 E HA -0.244 4.106 4.350 0.001 0.000 0.191 113 E C 1.864 178.390 176.600 -0.124 0.000 0.987 113 E CA 1.126 57.491 56.400 -0.057 0.000 0.799 113 E CB 0.094 29.801 29.700 0.012 0.000 0.752 113 E HN 0.326 nan 8.360 nan 0.000 0.449 114 E N -0.243 119.930 120.200 -0.045 0.000 2.112 114 E HA -0.125 4.225 4.350 0.001 0.000 0.190 114 E C 2.020 178.593 176.600 -0.045 0.000 0.979 114 E CA 1.244 57.635 56.400 -0.015 0.000 0.814 114 E CB 0.074 29.827 29.700 0.088 0.000 0.762 114 E HN 0.339 nan 8.360 nan 0.000 0.460 115 S N -0.107 115.587 115.700 -0.010 0.000 2.421 115 S HA 0.002 4.473 4.470 0.001 0.000 0.224 115 S C 2.046 176.607 174.600 -0.064 0.000 1.035 115 S CA 0.114 58.327 58.200 0.021 0.000 0.953 115 S CB -0.372 62.932 63.200 0.174 0.000 0.810 115 S HN 0.228 nan 8.310 nan 0.000 0.497 116 I N 3.278 123.755 120.570 -0.155 0.000 2.118 116 I HA -0.107 4.063 4.170 0.001 0.000 0.241 116 I C -0.365 175.598 176.117 -0.258 0.000 1.070 116 I CA 1.513 62.694 61.300 -0.198 0.000 1.327 116 I CB -1.295 36.528 38.000 -0.294 0.000 1.034 116 I HN 0.309 nan 8.210 nan 0.000 0.405 117 P HA -0.166 nan 4.420 nan 0.000 0.217 117 P C 1.908 179.104 177.300 -0.173 0.000 1.150 117 P CA 1.784 64.717 63.100 -0.278 0.000 0.832 117 P CB -0.060 31.461 31.700 -0.297 0.000 0.787 118 I N 0.035 120.484 120.570 -0.203 0.000 2.252 118 I HA -0.199 3.971 4.170 0.001 0.000 0.245 118 I C 2.656 178.715 176.117 -0.097 0.000 1.102 118 I CA 1.414 62.596 61.300 -0.196 0.000 1.385 118 I CB -0.759 37.036 38.000 -0.342 0.000 1.064 118 I HN -0.090 nan 8.210 nan 0.000 0.414 119 A N 0.763 123.555 122.820 -0.048 0.000 1.902 119 A HA -0.157 4.164 4.320 0.001 0.000 0.217 119 A C 2.296 179.884 177.584 0.007 0.000 1.181 119 A CA 1.267 53.312 52.037 0.013 0.000 0.623 119 A CB -0.844 18.201 19.000 0.074 0.000 0.818 119 A HN 0.375 nan 8.150 nan 0.000 0.443 120 L N 0.590 121.807 121.223 -0.011 0.000 2.127 120 L HA -0.205 4.136 4.340 0.001 0.000 0.211 120 L C 2.841 179.709 176.870 -0.002 0.000 1.089 120 L CA 1.637 56.478 54.840 0.003 0.000 0.757 120 L CB -0.379 41.680 42.059 0.001 0.000 0.899 120 L HN 0.635 nan 8.230 nan 0.000 0.434 121 S N -1.018 114.668 115.700 -0.023 0.000 2.555 121 S HA 0.047 4.518 4.470 0.001 0.000 0.230 121 S C 1.541 176.134 174.600 -0.011 0.000 0.978 121 S CA 0.568 58.755 58.200 -0.021 0.000 0.934 121 S CB 0.247 63.421 63.200 -0.042 0.000 0.766 121 S HN 0.587 nan 8.310 nan 0.000 0.533 122 G N 0.975 109.773 108.800 -0.004 0.000 2.176 122 G HA2 -0.269 3.692 3.960 0.001 0.000 0.232 122 G HA3 -0.269 3.692 3.960 0.001 0.000 0.232 122 G C 0.091 174.993 174.900 0.004 0.000 0.986 122 G CA -0.031 45.072 45.100 0.005 0.000 0.643 122 G HN 0.730 nan 8.290 nan 0.000 0.522 123 R N 0.993 121.490 120.500 -0.004 0.000 2.490 123 R HA 0.420 4.761 4.340 0.001 0.000 0.280 123 R C -0.383 175.927 176.300 0.017 0.000 1.077 123 R CA -0.492 55.610 56.100 0.002 0.000 1.065 123 R CB 0.271 30.565 30.300 -0.010 0.000 1.003 123 R HN 0.128 nan 8.270 nan 0.000 0.470 124 D N 2.980 123.391 120.400 0.019 0.000 2.400 124 D HA 0.165 4.806 4.640 0.001 0.000 0.238 124 D C -0.070 176.243 176.300 0.022 0.000 1.157 124 D CA 0.613 54.621 54.000 0.014 0.000 0.889 124 D CB 0.628 41.429 40.800 0.003 0.000 1.199 124 D HN 0.376 nan 8.370 nan 0.000 0.436 125 I N 1.146 121.706 120.570 -0.016 0.000 2.686 125 I HA 0.247 4.418 4.170 0.001 0.000 0.295 125 I C -1.174 174.842 176.117 -0.168 0.000 1.114 125 I CA -1.109 60.164 61.300 -0.045 0.000 1.038 125 I CB 2.278 40.254 38.000 -0.041 0.000 1.238 125 I HN 0.067 nan 8.210 nan 0.000 0.420 126 L N 6.244 127.356 121.223 -0.185 0.000 2.343 126 L HA 0.910 5.250 4.340 0.001 0.000 0.278 126 L C -0.926 175.824 176.870 -0.201 0.000 0.996 126 L CA -0.084 54.598 54.840 -0.263 0.000 0.831 126 L CB 1.348 43.213 42.059 -0.324 0.000 1.232 126 L HN 0.648 nan 8.230 nan 0.000 0.413 127 A N 5.091 127.800 122.820 -0.185 0.000 2.356 127 A HA 0.727 5.047 4.320 0.001 0.000 0.310 127 A C -0.790 176.953 177.584 0.265 0.000 1.075 127 A CA -0.800 51.240 52.037 0.006 0.000 0.746 127 A CB 1.146 20.056 19.000 -0.149 0.000 1.221 127 A HN 0.787 nan 8.150 nan 0.000 0.443 128 R N 1.640 122.305 120.500 0.274 0.000 2.265 128 R HA 0.637 4.977 4.340 0.001 0.000 0.314 128 R C -0.474 175.883 176.300 0.095 0.000 1.053 128 R CA 0.356 56.511 56.100 0.092 0.000 0.931 128 R CB 0.718 30.911 30.300 -0.177 0.000 1.024 128 R HN 1.087 nan 8.270 nan 0.000 0.457 129 A N 4.389 127.269 122.820 0.099 0.000 2.589 129 A HA 0.296 4.617 4.320 0.001 0.000 0.296 129 A C -1.262 176.355 177.584 0.055 0.000 1.062 129 A CA -1.114 50.982 52.037 0.098 0.000 0.686 129 A CB 1.132 20.246 19.000 0.190 0.000 1.282 129 A HN 0.846 nan 8.150 nan 0.000 0.404 130 K N 1.441 121.856 120.400 0.025 0.000 2.336 130 K HA 0.182 4.503 4.320 0.001 0.000 0.262 130 K C -0.206 176.408 176.600 0.023 0.000 0.992 130 K CA -0.153 56.140 56.287 0.010 0.000 0.927 130 K CB 0.294 32.794 32.500 -0.001 0.000 0.956 130 K HN 0.633 nan 8.250 nan 0.000 0.495 131 N N -0.445 118.264 118.700 0.015 0.000 2.453 131 N HA 0.337 5.077 4.740 0.001 0.000 0.253 131 N C -0.010 175.508 175.510 0.015 0.000 1.252 131 N CA 1.298 54.359 53.050 0.018 0.000 0.917 131 N CB 0.787 39.278 38.487 0.007 0.000 1.117 131 N HN 0.850 nan 8.380 nan 0.000 0.442 132 G N -0.840 107.971 108.800 0.018 0.000 2.422 132 G HA2 -0.185 3.776 3.960 0.001 0.000 0.607 132 G HA3 -0.185 3.776 3.960 0.001 0.000 0.607 132 G C 0.275 175.182 174.900 0.012 0.000 1.270 132 G CA -0.196 44.913 45.100 0.014 0.000 0.992 132 G HN 0.613 nan 8.290 nan 0.000 0.499 133 T N -1.422 113.136 114.554 0.007 0.000 3.219 133 T HA 0.415 4.766 4.350 0.001 0.000 0.249 133 T C 2.214 176.891 174.700 -0.038 0.000 1.099 133 T CA 1.258 63.353 62.100 -0.007 0.000 0.988 133 T CB 0.236 69.115 68.868 0.018 0.000 0.999 133 T HN 1.826 nan 8.240 nan 0.000 0.550 134 G N 3.275 112.052 108.800 -0.037 0.000 2.514 134 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 134 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 134 G C 1.557 176.371 174.900 -0.143 0.000 1.198 134 G CA 0.957 46.019 45.100 -0.064 0.000 0.780 134 G HN 0.639 nan 8.290 nan 0.000 0.565 135 K N 1.266 121.575 120.400 -0.151 0.000 2.505 135 K HA 0.242 4.563 4.320 0.001 0.000 0.192 135 K C 1.854 178.166 176.600 -0.480 0.000 1.025 135 K CA 0.812 56.948 56.287 -0.253 0.000 1.086 135 K CB -0.219 32.180 32.500 -0.169 0.000 0.840 135 K HN 0.202 nan 8.250 nan 0.000 0.514 136 S N 1.399 116.828 115.700 -0.452 0.000 2.372 136 S HA -0.154 4.317 4.470 0.001 0.000 0.227 136 S C 1.991 176.135 174.600 -0.760 0.000 1.044 136 S CA 1.865 59.633 58.200 -0.720 0.000 1.050 136 S CB -0.708 62.321 63.200 -0.285 0.000 0.901 136 S HN 0.701 nan 8.310 nan 0.000 0.447 137 G N 1.212 109.728 108.800 -0.473 0.000 2.442 137 G HA2 -0.088 3.873 3.960 0.001 0.000 0.219 137 G HA3 -0.088 3.873 3.960 0.001 0.000 0.219 137 G C 1.550 176.244 174.900 -0.342 0.000 1.141 137 G CA 0.996 45.837 45.100 -0.431 0.000 0.763 137 G HN 0.604 nan 8.290 nan 0.000 0.554 138 A N 0.554 123.150 122.820 -0.373 0.000 1.948 138 A HA -0.061 4.260 4.320 0.001 0.000 0.220 138 A C 2.216 179.760 177.584 -0.067 0.000 1.177 138 A CA 2.010 53.942 52.037 -0.175 0.000 0.636 138 A CB -0.585 18.347 19.000 -0.114 0.000 0.815 138 A HN 0.822 nan 8.150 nan 0.000 0.449 139 Y N -3.564 116.642 120.300 -0.156 0.000 2.507 139 Y HA 0.401 4.951 4.550 0.001 0.000 0.263 139 Y C 1.516 177.418 175.900 0.003 0.000 1.093 139 Y CA -0.338 57.736 58.100 -0.043 0.000 1.285 139 Y CB -0.539 37.868 38.460 -0.089 0.000 1.115 139 Y HN 0.024 nan 8.280 nan 0.000 0.533 140 L N 1.165 122.330 121.223 -0.097 0.000 2.056 140 L HA -0.109 4.231 4.340 0.001 0.000 0.207 140 L C 2.325 179.241 176.870 0.077 0.000 1.078 140 L CA 1.280 56.148 54.840 0.046 0.000 0.749 140 L CB -1.050 40.981 42.059 -0.047 0.000 0.901 140 L HN 0.346 nan 8.230 nan 0.000 0.433 141 I N 0.483 121.091 120.570 0.063 0.000 2.127 141 I HA -0.233 3.938 4.170 0.001 0.000 0.241 141 I C -0.332 175.835 176.117 0.085 0.000 1.075 141 I CA 1.512 62.860 61.300 0.081 0.000 1.334 141 I CB -1.538 36.531 38.000 0.114 0.000 1.040 141 I HN 0.236 nan 8.210 nan 0.000 0.405 142 P HA -0.158 nan 4.420 nan 0.000 0.221 142 P C 2.007 179.360 177.300 0.088 0.000 1.150 142 P CA 1.344 64.496 63.100 0.087 0.000 0.800 142 P CB 0.005 31.758 31.700 0.088 0.000 0.787 143 L N -0.616 120.676 121.223 0.115 0.000 2.017 143 L HA -0.120 4.221 4.340 0.001 0.000 0.208 143 L C 2.576 179.490 176.870 0.074 0.000 1.073 143 L CA 1.451 56.357 54.840 0.110 0.000 0.745 143 L CB -0.700 41.456 42.059 0.161 0.000 0.894 143 L HN -0.168 nan 8.230 nan 0.000 0.432 144 L N -0.303 120.958 121.223 0.064 0.000 2.093 144 L HA -0.185 4.156 4.340 0.001 0.000 0.208 144 L C 2.570 179.451 176.870 0.018 0.000 1.085 144 L CA 1.104 55.963 54.840 0.032 0.000 0.755 144 L CB -0.512 41.560 42.059 0.022 0.000 0.904 144 L HN 0.321 nan 8.230 nan 0.000 0.435 145 E N 0.815 121.034 120.200 0.032 0.000 2.110 145 E HA -0.216 4.135 4.350 0.001 0.000 0.193 145 E C 2.195 178.808 176.600 0.021 0.000 0.988 145 E CA 1.427 57.843 56.400 0.028 0.000 0.804 145 E CB 0.004 29.732 29.700 0.046 0.000 0.745 145 E HN 0.235 nan 8.360 nan 0.000 0.458 146 R N -0.462 120.055 120.500 0.029 0.000 2.236 146 R HA 0.116 4.457 4.340 0.001 0.000 0.208 146 R C 0.398 176.705 176.300 0.012 0.000 1.036 146 R CA -0.018 56.097 56.100 0.025 0.000 1.001 146 R CB -0.185 30.138 30.300 0.037 0.000 0.896 146 R HN 0.191 nan 8.270 nan 0.000 0.464 147 L N 1.365 122.586 121.223 -0.004 0.000 2.483 147 L HA -0.011 4.330 4.340 0.001 0.000 0.276 147 L C 0.161 176.996 176.870 -0.058 0.000 1.213 147 L CA 0.151 54.968 54.840 -0.039 0.000 0.843 147 L CB 0.236 42.240 42.059 -0.092 0.000 1.107 147 L HN -0.031 nan 8.230 nan 0.000 0.487 148 D N 2.647 123.007 120.400 -0.067 0.000 2.454 148 D HA 0.211 4.851 4.640 0.001 0.000 0.247 148 D C 0.504 176.737 176.300 -0.111 0.000 1.129 148 D CA -0.380 53.586 54.000 -0.056 0.000 0.877 148 D CB 1.102 41.896 40.800 -0.009 0.000 1.082 148 D HN 0.355 nan 8.370 nan 0.000 0.537 149 L N 2.937 124.064 121.223 -0.160 0.000 2.700 149 L HA 0.020 4.361 4.340 0.001 0.000 0.240 149 L C 1.787 178.637 176.870 -0.034 0.000 1.162 149 L CA 0.494 55.205 54.840 -0.215 0.000 0.874 149 L CB -0.113 41.832 42.059 -0.191 0.000 1.001 149 L HN 0.179 nan 8.230 nan 0.000 0.447 150 K N -0.358 120.035 120.400 -0.012 0.000 2.361 150 K HA 0.070 4.391 4.320 0.001 0.000 0.196 150 K C 0.319 176.940 176.600 0.034 0.000 1.039 150 K CA 0.357 56.654 56.287 0.017 0.000 1.001 150 K CB 0.350 32.855 32.500 0.009 0.000 0.795 150 K HN 0.073 nan 8.250 nan 0.000 0.495 151 K N 1.491 121.916 120.400 0.042 0.000 2.185 151 K HA 0.101 4.422 4.320 0.001 0.000 0.269 151 K C -0.666 175.995 176.600 0.103 0.000 0.987 151 K CA -0.138 56.170 56.287 0.035 0.000 0.865 151 K CB 1.603 34.112 32.500 0.015 0.000 1.090 151 K HN -0.080 nan 8.250 nan 0.000 0.450 152 D N 0.900 121.316 120.400 0.027 0.000 2.336 152 D HA 0.030 4.671 4.640 0.001 0.000 0.228 152 D C -0.111 176.137 176.300 -0.087 0.000 1.120 152 D CA 0.173 54.166 54.000 -0.012 0.000 0.839 152 D CB 0.188 40.958 40.800 -0.050 0.000 0.932 152 D HN 0.309 nan 8.370 nan 0.000 0.509 153 N N 0.555 119.202 118.700 -0.088 0.000 2.495 153 N HA 0.251 4.992 4.740 0.001 0.000 0.280 153 N C 0.308 175.813 175.510 -0.008 0.000 1.168 153 N CA -0.526 52.445 53.050 -0.132 0.000 0.978 153 N CB 1.717 39.969 38.487 -0.391 0.000 1.191 153 N HN -0.005 nan 8.380 nan 0.000 0.497 154 I N 1.580 122.153 120.570 0.005 0.000 2.598 154 I HA -0.088 4.083 4.170 0.001 0.000 0.284 154 I C 1.366 177.541 176.117 0.095 0.000 1.140 154 I CA 0.575 61.905 61.300 0.050 0.000 1.420 154 I CB 0.257 38.281 38.000 0.039 0.000 1.387 154 I HN 0.390 nan 8.210 nan 0.000 0.553 155 Q N 4.950 124.818 119.800 0.114 0.000 2.280 155 Q HA 0.425 4.766 4.340 0.001 0.000 0.228 155 Q C -0.017 176.035 176.000 0.087 0.000 0.857 155 Q CA -0.125 55.745 55.803 0.111 0.000 0.939 155 Q CB 1.172 29.973 28.738 0.105 0.000 1.114 155 Q HN 0.805 nan 8.270 nan 0.000 0.514 156 A N 0.775 123.644 122.820 0.082 0.000 2.572 156 A HA 0.800 5.120 4.320 0.001 0.000 0.295 156 A C -1.456 176.162 177.584 0.056 0.000 1.072 156 A CA -0.576 51.501 52.037 0.067 0.000 0.691 156 A CB 1.494 20.538 19.000 0.073 0.000 1.291 156 A HN 0.114 nan 8.150 nan 0.000 0.404 157 M N 1.330 120.953 119.600 0.038 0.000 2.446 157 M HA 0.523 5.004 4.480 0.001 0.000 0.294 157 M C -1.547 174.750 176.300 -0.005 0.000 1.158 157 M CA -0.694 54.620 55.300 0.023 0.000 0.899 157 M CB 2.545 35.156 32.600 0.019 0.000 1.687 157 M HN 0.407 nan 8.290 nan 0.000 0.455 158 V N 4.420 124.328 119.914 -0.011 0.000 2.483 158 V HA 0.525 4.646 4.120 0.001 0.000 0.297 158 V C -0.648 175.419 176.094 -0.045 0.000 1.027 158 V CA -0.760 61.502 62.300 -0.062 0.000 0.855 158 V CB 1.974 33.788 31.823 -0.015 0.000 0.995 158 V HN 0.606 nan 8.190 nan 0.000 0.424 159 I N 6.095 126.621 120.570 -0.074 0.000 2.377 159 I HA 0.667 4.837 4.170 0.001 0.000 0.293 159 I C 0.019 176.095 176.117 -0.068 0.000 0.987 159 I CA -0.485 60.780 61.300 -0.057 0.000 1.185 159 I CB 1.637 39.597 38.000 -0.066 0.000 1.341 159 I HN 0.515 nan 8.210 nan 0.000 0.455 160 V N 4.831 124.715 119.914 -0.050 0.000 3.078 160 V HA 0.621 4.741 4.120 0.001 0.000 0.311 160 V C -2.387 173.656 176.094 -0.084 0.000 1.138 160 V CA -1.463 60.805 62.300 -0.055 0.000 1.007 160 V CB 2.214 34.031 31.823 -0.011 0.000 1.045 160 V HN 0.475 nan 8.190 nan 0.000 0.432 161 P HA 0.082 nan 4.420 nan 0.000 0.227 161 P C 0.545 177.799 177.300 -0.076 0.000 1.161 161 P CA 1.194 64.178 63.100 -0.193 0.000 0.788 161 P CB 0.185 31.722 31.700 -0.272 0.000 0.822 162 T N -3.477 111.057 114.554 -0.033 0.000 2.916 162 T HA 0.418 4.768 4.350 0.001 0.000 0.292 162 T C 1.274 175.982 174.700 0.014 0.000 1.055 162 T CA -0.983 61.119 62.100 0.003 0.000 1.009 162 T CB 2.277 71.147 68.868 0.003 0.000 1.118 162 T HN -0.001 nan 8.240 nan 0.000 0.497 163 R N 0.819 121.332 120.500 0.023 0.000 2.115 163 R HA -0.068 4.272 4.340 0.001 0.000 0.230 163 R C 1.748 178.059 176.300 0.018 0.000 1.111 163 R CA 1.406 57.520 56.100 0.022 0.000 0.976 163 R CB -0.614 29.700 30.300 0.023 0.000 0.870 163 R HN 0.690 nan 8.270 nan 0.000 0.445 164 E N 1.577 121.787 120.200 0.017 0.000 2.058 164 E HA -0.197 4.153 4.350 0.001 0.000 0.194 164 E C 1.868 178.479 176.600 0.017 0.000 0.997 164 E CA 1.204 57.613 56.400 0.015 0.000 0.801 164 E CB -0.216 29.492 29.700 0.014 0.000 0.746 164 E HN 0.315 nan 8.360 nan 0.000 0.450 165 L N 0.152 121.386 121.223 0.017 0.000 2.093 165 L HA 0.087 4.428 4.340 0.001 0.000 0.208 165 L C 2.173 179.063 176.870 0.032 0.000 1.085 165 L CA 2.026 56.880 54.840 0.024 0.000 0.755 165 L CB -1.040 41.031 42.059 0.021 0.000 0.904 165 L HN 0.209 nan 8.230 nan 0.000 0.435 166 A N -0.354 122.483 122.820 0.027 0.000 1.908 166 A HA -0.208 4.113 4.320 0.001 0.000 0.218 166 A C 2.251 179.854 177.584 0.031 0.000 1.181 166 A CA 2.190 54.246 52.037 0.032 0.000 0.627 166 A CB -0.891 18.124 19.000 0.025 0.000 0.818 166 A HN 0.504 nan 8.150 nan 0.000 0.445 167 L N -1.283 119.954 121.223 0.023 0.000 2.056 167 L HA -0.223 4.118 4.340 0.001 0.000 0.207 167 L C 2.904 179.785 176.870 0.019 0.000 1.078 167 L CA 1.523 56.374 54.840 0.018 0.000 0.749 167 L CB -0.729 41.338 42.059 0.013 0.000 0.901 167 L HN 0.484 nan 8.230 nan 0.000 0.433 168 Q N -0.402 119.411 119.800 0.021 0.000 2.084 168 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 168 Q C 2.360 178.376 176.000 0.027 0.000 0.978 168 Q CA 1.539 57.355 55.803 0.022 0.000 0.844 168 Q CB -0.141 28.611 28.738 0.024 0.000 0.898 168 Q HN 0.341 nan 8.270 nan 0.000 0.426 169 V N 0.191 120.130 119.914 0.041 0.000 2.427 169 V HA -0.219 3.902 4.120 0.001 0.000 0.248 169 V C 2.123 178.246 176.094 0.048 0.000 1.051 169 V CA 1.799 64.132 62.300 0.055 0.000 1.048 169 V CB -0.364 31.523 31.823 0.107 0.000 0.666 169 V HN 0.280 nan 8.190 nan 0.000 0.456 170 S N -0.706 115.018 115.700 0.041 0.000 2.368 170 S HA -0.270 4.201 4.470 0.001 0.000 0.224 170 S C 1.968 176.574 174.600 0.010 0.000 1.029 170 S CA 1.692 59.911 58.200 0.031 0.000 0.988 170 S CB -0.300 62.915 63.200 0.025 0.000 0.838 170 S HN 0.680 nan 8.310 nan 0.000 0.462 171 Q N 0.780 120.582 119.800 0.003 0.000 2.050 171 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 171 Q C 2.101 178.082 176.000 -0.033 0.000 0.980 171 Q CA 1.361 57.155 55.803 -0.016 0.000 0.840 171 Q CB -0.253 28.476 28.738 -0.016 0.000 0.898 171 Q HN 0.512 nan 8.270 nan 0.000 0.424 172 I N 0.214 120.772 120.570 -0.021 0.000 2.163 172 I HA -0.362 3.809 4.170 0.001 0.000 0.243 172 I C 2.770 178.857 176.117 -0.050 0.000 1.085 172 I CA 0.957 62.234 61.300 -0.040 0.000 1.347 172 I CB -0.453 37.560 38.000 0.022 0.000 1.044 172 I HN 0.470 nan 8.210 nan 0.000 0.408 173 C N 1.182 120.476 119.300 -0.010 0.000 2.413 173 C HA -0.166 4.294 4.460 0.001 0.000 0.276 173 C C 2.744 177.717 174.990 -0.028 0.000 1.248 173 C CA 0.903 59.920 59.018 -0.002 0.000 1.742 173 C CB -0.882 26.880 27.740 0.036 0.000 2.017 173 C HN 0.407 nan 8.230 nan 0.000 0.481 174 I N 0.215 120.767 120.570 -0.031 0.000 2.315 174 I HA -0.231 3.939 4.170 0.001 0.000 0.248 174 I C 2.714 178.781 176.117 -0.084 0.000 1.117 174 I CA 1.555 62.829 61.300 -0.044 0.000 1.404 174 I CB -0.490 37.489 38.000 -0.035 0.000 1.071 174 I HN 0.503 nan 8.210 nan 0.000 0.419 175 Q N -0.122 119.614 119.800 -0.107 0.000 2.049 175 Q HA -0.139 4.202 4.340 0.001 0.000 0.198 175 Q C 2.413 178.302 176.000 -0.185 0.000 0.971 175 Q CA 1.367 57.078 55.803 -0.155 0.000 0.833 175 Q CB -0.065 28.567 28.738 -0.176 0.000 0.896 175 Q HN 0.347 nan 8.270 nan 0.000 0.434 176 V N 1.046 120.849 119.914 -0.186 0.000 2.490 176 V HA -0.195 3.925 4.120 0.001 0.000 0.250 176 V C 2.010 178.031 176.094 -0.122 0.000 1.061 176 V CA 1.938 64.123 62.300 -0.191 0.000 1.064 176 V CB -0.392 31.335 31.823 -0.160 0.000 0.670 176 V HN 0.418 nan 8.190 nan 0.000 0.461 177 S N 0.295 115.941 115.700 -0.090 0.000 2.577 177 S HA 0.005 4.475 4.470 0.001 0.000 0.219 177 S C 1.695 176.248 174.600 -0.079 0.000 0.962 177 S CA 0.248 58.411 58.200 -0.061 0.000 0.921 177 S CB -0.360 62.821 63.200 -0.032 0.000 0.789 177 S HN 0.779 nan 8.310 nan 0.000 0.497 178 K N 1.112 121.425 120.400 -0.144 0.000 2.218 178 K HA -0.163 4.157 4.320 0.001 0.000 0.205 178 K C 1.073 177.515 176.600 -0.265 0.000 1.046 178 K CA 1.591 57.742 56.287 -0.226 0.000 0.933 178 K CB -0.461 31.837 32.500 -0.336 0.000 0.728 178 K HN 0.459 nan 8.250 nan 0.000 0.454 179 H N -0.203 118.842 119.070 -0.043 0.000 2.594 179 H HA 0.247 4.803 4.556 0.001 0.000 0.279 179 H C 1.065 176.375 175.328 -0.029 0.000 1.042 179 H CA 0.145 56.173 56.048 -0.033 0.000 1.177 179 H CB 0.325 30.067 29.762 -0.034 0.000 1.524 179 H HN 0.269 nan 8.280 nan 0.000 0.537 180 M N -0.572 119.060 119.600 0.054 0.000 2.619 180 M HA 0.096 4.576 4.480 0.001 0.000 0.251 180 M C 0.949 177.257 176.300 0.013 0.000 1.106 180 M CA 0.756 56.069 55.300 0.022 0.000 1.086 180 M CB 0.538 33.132 32.600 -0.010 0.000 1.465 180 M HN 0.353 nan 8.290 nan 0.000 0.506 181 G N 0.727 109.542 108.800 0.024 0.000 2.255 181 G HA2 -0.055 3.905 3.960 0.001 0.000 0.239 181 G HA3 -0.055 3.905 3.960 0.001 0.000 0.239 181 G C 0.472 175.385 174.900 0.021 0.000 1.083 181 G CA 0.045 45.158 45.100 0.022 0.000 0.826 181 G HN 0.787 nan 8.290 nan 0.000 0.493 182 G N -2.152 106.663 108.800 0.027 0.000 2.145 182 G HA2 0.361 4.322 3.960 0.001 0.000 0.145 182 G HA3 0.361 4.322 3.960 0.001 0.000 0.145 182 G C 0.610 175.579 174.900 0.115 0.000 1.017 182 G CA 0.939 46.075 45.100 0.060 0.000 0.682 182 G HN 2.232 nan 8.290 nan 0.000 0.504 183 A N 0.519 123.380 122.820 0.069 0.000 2.488 183 A HA 0.594 4.915 4.320 0.001 0.000 0.249 183 A C 0.411 178.121 177.584 0.209 0.000 1.083 183 A CA 0.339 52.451 52.037 0.126 0.000 0.768 183 A CB 0.434 19.448 19.000 0.023 0.000 1.017 183 A HN 0.161 nan 8.150 nan 0.000 0.496 184 K N 2.467 123.102 120.400 0.392 0.000 2.339 184 K HA 0.504 4.825 4.320 0.001 0.000 0.264 184 K C -0.968 175.680 176.600 0.080 0.000 0.986 184 K CA -0.401 55.955 56.287 0.115 0.000 0.866 184 K CB 1.619 34.083 32.500 -0.061 0.000 1.103 184 K HN 0.387 nan 8.250 nan 0.000 0.441 185 V N 3.640 123.582 119.914 0.046 0.000 2.667 185 V HA 0.546 4.667 4.120 0.001 0.000 0.308 185 V C -0.095 176.008 176.094 0.016 0.000 1.048 185 V CA -0.927 61.396 62.300 0.039 0.000 0.928 185 V CB 1.889 33.733 31.823 0.036 0.000 1.004 185 V HN 0.754 nan 8.190 nan 0.000 0.444 186 M N 3.538 123.148 119.600 0.017 0.000 2.271 186 M HA 0.758 5.239 4.480 0.001 0.000 0.285 186 M C -0.964 175.346 176.300 0.016 0.000 1.059 186 M CA -0.479 54.826 55.300 0.009 0.000 0.940 186 M CB 1.763 34.362 32.600 -0.002 0.000 1.636 186 M HN 0.783 nan 8.290 nan 0.000 0.460 187 A N 2.838 125.667 122.820 0.014 0.000 2.292 187 A HA 0.763 5.084 4.320 0.001 0.000 0.319 187 A C -0.564 177.029 177.584 0.014 0.000 1.206 187 A CA -0.448 51.599 52.037 0.018 0.000 0.835 187 A CB 1.198 20.208 19.000 0.018 0.000 1.164 187 A HN 0.743 nan 8.150 nan 0.000 0.505 188 T N 1.639 116.203 114.554 0.017 0.000 3.031 188 T HA 0.646 4.996 4.350 0.001 0.000 0.305 188 T C -0.348 174.365 174.700 0.020 0.000 0.985 188 T CA 0.285 62.394 62.100 0.016 0.000 1.008 188 T CB 0.538 69.414 68.868 0.013 0.000 1.005 188 T HN 1.417 nan 8.240 nan 0.000 0.444 189 T N 1.008 115.575 114.554 0.021 0.000 2.716 189 T HA 0.624 4.974 4.350 0.001 0.000 0.286 189 T C 1.595 176.311 174.700 0.027 0.000 1.052 189 T CA -0.064 62.052 62.100 0.028 0.000 1.024 189 T CB 0.925 69.810 68.868 0.028 0.000 1.349 189 T HN 0.511 nan 8.240 nan 0.000 0.525 190 G N -0.302 108.518 108.800 0.034 0.000 2.462 190 G HA2 0.092 4.053 3.960 0.001 0.000 0.220 190 G HA3 0.092 4.053 3.960 0.001 0.000 0.220 190 G C 1.298 176.211 174.900 0.021 0.000 1.121 190 G CA 0.944 46.062 45.100 0.029 0.000 0.758 190 G HN 1.085 nan 8.290 nan 0.000 0.559 191 G N 0.729 109.542 108.800 0.021 0.000 2.637 191 G HA2 -0.034 3.926 3.960 0.001 0.000 0.215 191 G HA3 -0.034 3.926 3.960 0.001 0.000 0.215 191 G C 1.236 176.144 174.900 0.012 0.000 1.289 191 G CA 1.444 46.554 45.100 0.016 0.000 0.816 191 G HN 0.756 nan 8.290 nan 0.000 0.580 192 T N 0.495 115.056 114.554 0.012 0.000 2.866 192 T HA 0.048 4.398 4.350 0.001 0.000 0.293 192 T C 0.407 175.111 174.700 0.008 0.000 1.005 192 T CA -0.424 61.681 62.100 0.008 0.000 1.162 192 T CB 0.473 69.346 68.868 0.008 0.000 0.968 192 T HN 0.337 nan 8.240 nan 0.000 0.530 193 N N 2.329 121.032 118.700 0.006 0.000 2.458 193 N HA -0.045 4.696 4.740 0.001 0.000 0.258 193 N C 1.113 176.626 175.510 0.004 0.000 1.219 193 N CA -0.505 52.548 53.050 0.005 0.000 0.902 193 N CB 0.716 39.205 38.487 0.003 0.000 1.076 193 N HN 0.656 nan 8.380 nan 0.000 0.455 194 L N 5.021 126.247 121.223 0.004 0.000 1.997 194 L HA -0.210 4.131 4.340 0.001 0.000 0.216 194 L C 2.147 179.018 176.870 0.002 0.000 1.074 194 L CA 1.841 56.683 54.840 0.004 0.000 0.763 194 L CB -0.699 41.363 42.059 0.004 0.000 0.890 194 L HN 0.586 nan 8.230 nan 0.000 0.434 195 R N 0.237 120.737 120.500 0.001 0.000 2.136 195 R HA -0.205 4.135 4.340 0.001 0.000 0.242 195 R C 2.056 178.355 176.300 -0.001 0.000 1.131 195 R CA 1.903 58.003 56.100 0.000 0.000 0.937 195 R CB -1.298 29.002 30.300 -0.000 0.000 0.863 195 R HN 0.465 nan 8.270 nan 0.000 0.435 196 D N 0.010 120.409 120.400 -0.001 0.000 2.144 196 D HA -0.116 4.525 4.640 0.001 0.000 0.199 196 D C 1.339 177.638 176.300 -0.003 0.000 0.984 196 D CA 1.246 55.245 54.000 -0.002 0.000 0.834 196 D CB -0.329 40.470 40.800 -0.002 0.000 0.955 196 D HN 0.198 nan 8.370 nan 0.000 0.465 197 D N -0.136 120.263 120.400 -0.001 0.000 2.178 197 D HA -0.091 4.550 4.640 0.001 0.000 0.202 197 D C 2.118 178.416 176.300 -0.003 0.000 0.974 197 D CA 0.245 54.244 54.000 -0.001 0.000 0.841 197 D CB -0.046 40.755 40.800 0.002 0.000 0.953 197 D HN 0.192 nan 8.370 nan 0.000 0.478 198 I N 0.450 121.019 120.570 -0.002 0.000 2.179 198 I HA -0.234 3.937 4.170 0.001 0.000 0.242 198 I C 2.371 178.484 176.117 -0.006 0.000 1.088 198 I CA 1.044 62.342 61.300 -0.003 0.000 1.357 198 I CB -0.811 37.188 38.000 -0.002 0.000 1.051 198 I HN 0.097 nan 8.210 nan 0.000 0.409 199 M N -0.030 119.566 119.600 -0.006 0.000 2.080 199 M HA -0.206 4.275 4.480 0.001 0.000 0.260 199 M C 2.441 178.734 176.300 -0.012 0.000 1.068 199 M CA 1.806 57.101 55.300 -0.008 0.000 1.109 199 M CB -0.507 32.088 32.600 -0.007 0.000 1.342 199 M HN 0.112 nan 8.290 nan 0.000 0.405 200 R N 0.320 120.813 120.500 -0.012 0.000 2.127 200 R HA -0.111 4.229 4.340 0.001 0.000 0.238 200 R C 1.840 178.127 176.300 -0.023 0.000 1.134 200 R CA 1.106 57.196 56.100 -0.017 0.000 0.975 200 R CB -0.646 29.645 30.300 -0.014 0.000 0.865 200 R HN 0.408 nan 8.270 nan 0.000 0.447 201 L N 0.873 122.084 121.223 -0.019 0.000 2.622 201 L HA -0.088 4.253 4.340 0.001 0.000 0.233 201 L C 1.142 177.996 176.870 -0.027 0.000 1.156 201 L CA 0.407 55.234 54.840 -0.023 0.000 0.866 201 L CB -0.139 41.912 42.059 -0.014 0.000 0.980 201 L HN 0.114 nan 8.230 nan 0.000 0.448 202 D N -0.508 119.878 120.400 -0.025 0.000 2.289 202 D HA -0.015 4.625 4.640 0.001 0.000 0.207 202 D C 0.433 176.713 176.300 -0.034 0.000 0.966 202 D CA 0.657 54.642 54.000 -0.025 0.000 0.868 202 D CB 0.346 41.136 40.800 -0.018 0.000 0.943 202 D HN 0.295 nan 8.370 nan 0.000 0.514 203 D N 0.165 120.541 120.400 -0.041 0.000 2.388 203 D HA 0.139 4.780 4.640 0.001 0.000 0.254 203 D C 0.088 176.339 176.300 -0.082 0.000 1.111 203 D CA -0.097 53.871 54.000 -0.053 0.000 0.993 203 D CB 0.880 41.652 40.800 -0.047 0.000 1.118 203 D HN -0.244 nan 8.370 nan 0.000 0.502 204 T N 0.416 114.904 114.554 -0.110 0.000 2.902 204 T HA 0.290 4.640 4.350 0.001 0.000 0.301 204 T C -0.029 174.518 174.700 -0.255 0.000 1.012 204 T CA -0.076 61.907 62.100 -0.194 0.000 1.151 204 T CB 0.269 69.002 68.868 -0.225 0.000 0.946 204 T HN 0.008 nan 8.240 nan 0.000 0.542 205 V N 4.571 124.314 119.914 -0.284 0.000 2.569 205 V HA 0.263 4.384 4.120 0.001 0.000 0.301 205 V C 0.241 176.191 176.094 -0.240 0.000 1.044 205 V CA -0.779 61.384 62.300 -0.229 0.000 0.874 205 V CB 1.775 33.541 31.823 -0.096 0.000 1.002 205 V HN 0.941 nan 8.190 nan 0.000 0.424 206 H N 2.588 121.658 119.070 0.001 0.000 2.476 206 H HA 0.314 4.871 4.556 0.001 0.000 0.292 206 H C 0.134 175.472 175.328 0.017 0.000 1.019 206 H CA 0.808 56.859 56.048 0.006 0.000 1.330 206 H CB 1.232 30.998 29.762 0.007 0.000 1.451 206 H HN 0.351 nan 8.280 nan 0.000 0.535 207 V N 2.299 122.298 119.914 0.142 0.000 2.531 207 V HA 0.260 4.380 4.120 0.001 0.000 0.301 207 V C -0.234 175.896 176.094 0.060 0.000 1.034 207 V CA -0.717 61.640 62.300 0.096 0.000 0.865 207 V CB 2.652 34.535 31.823 0.099 0.000 0.995 207 V HN -0.121 nan 8.190 nan 0.000 0.424 208 V N 6.400 126.344 119.914 0.049 0.000 2.417 208 V HA 0.544 4.665 4.120 0.001 0.000 0.291 208 V C -0.253 175.862 176.094 0.035 0.000 1.024 208 V CA -0.378 61.942 62.300 0.034 0.000 0.861 208 V CB 1.790 33.628 31.823 0.026 0.000 0.985 208 V HN 0.691 nan 8.190 nan 0.000 0.436 209 I N 4.391 124.982 120.570 0.034 0.000 2.389 209 I HA 0.846 5.016 4.170 0.001 0.000 0.288 209 I C 0.102 176.234 176.117 0.026 0.000 0.999 209 I CA -0.273 61.048 61.300 0.035 0.000 1.129 209 I CB 1.731 39.761 38.000 0.050 0.000 1.288 209 I HN 0.744 nan 8.210 nan 0.000 0.444 210 A N 3.652 126.483 122.820 0.018 0.000 2.599 210 A HA 0.810 5.131 4.320 0.001 0.000 0.290 210 A C -0.480 177.114 177.584 0.016 0.000 1.101 210 A CA -0.644 51.405 52.037 0.019 0.000 0.674 210 A CB 1.562 20.575 19.000 0.020 0.000 1.277 210 A HN 0.605 nan 8.150 nan 0.000 0.419 211 T N -0.498 114.073 114.554 0.028 0.000 2.922 211 T HA 0.542 4.892 4.350 0.001 0.000 0.285 211 T C -1.994 172.744 174.700 0.063 0.000 1.005 211 T CA -1.409 60.716 62.100 0.042 0.000 1.061 211 T CB 1.036 69.942 68.868 0.064 0.000 1.007 211 T HN 0.259 nan 8.240 nan 0.000 0.502 212 P HA -0.173 nan 4.420 nan 0.000 0.214 212 P C 1.888 179.247 177.300 0.098 0.000 1.172 212 P CA 1.784 64.959 63.100 0.125 0.000 0.925 212 P CB -0.466 31.403 31.700 0.281 0.000 0.793 213 G N -0.773 108.089 108.800 0.103 0.000 2.446 213 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 213 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 213 G C 1.790 176.711 174.900 0.035 0.000 1.168 213 G CA 1.121 46.250 45.100 0.048 0.000 0.771 213 G HN 0.159 nan 8.290 nan 0.000 0.551 214 R N 0.424 120.947 120.500 0.039 0.000 2.083 214 R HA -0.050 4.291 4.340 0.001 0.000 0.237 214 R C 2.318 178.632 176.300 0.024 0.000 1.137 214 R CA 1.443 57.560 56.100 0.027 0.000 0.951 214 R CB -1.003 29.314 30.300 0.028 0.000 0.851 214 R HN 0.339 nan 8.270 nan 0.000 0.434 215 I N 0.160 120.747 120.570 0.028 0.000 2.315 215 I HA -0.108 4.063 4.170 0.001 0.000 0.248 215 I C 1.807 177.938 176.117 0.022 0.000 1.117 215 I CA 0.972 62.285 61.300 0.023 0.000 1.404 215 I CB -0.518 37.495 38.000 0.022 0.000 1.071 215 I HN 0.323 nan 8.210 nan 0.000 0.419 216 L N 0.609 121.847 121.223 0.026 0.000 2.046 216 L HA -0.210 4.130 4.340 0.001 0.000 0.208 216 L C 2.137 179.017 176.870 0.017 0.000 1.077 216 L CA 2.255 57.108 54.840 0.023 0.000 0.747 216 L CB -1.151 40.923 42.059 0.026 0.000 0.896 216 L HN 0.379 nan 8.230 nan 0.000 0.432 217 D N -0.627 119.782 120.400 0.016 0.000 2.097 217 D HA -0.218 4.422 4.640 0.001 0.000 0.195 217 D C 2.161 178.467 176.300 0.011 0.000 0.989 217 D CA 1.713 55.719 54.000 0.011 0.000 0.827 217 D CB -0.197 40.609 40.800 0.009 0.000 0.966 217 D HN 0.441 nan 8.370 nan 0.000 0.456 218 L N 0.026 121.256 121.223 0.012 0.000 2.201 218 L HA -0.080 4.260 4.340 0.001 0.000 0.212 218 L C 2.554 179.431 176.870 0.012 0.000 1.105 218 L CA 0.475 55.321 54.840 0.011 0.000 0.775 218 L CB -0.222 41.843 42.059 0.011 0.000 0.913 218 L HN 0.150 nan 8.230 nan 0.000 0.440 219 I N -0.619 119.959 120.570 0.014 0.000 2.233 219 I HA -0.212 3.959 4.170 0.001 0.000 0.243 219 I C 2.459 178.585 176.117 0.014 0.000 1.093 219 I CA 0.911 62.220 61.300 0.016 0.000 1.380 219 I CB -0.309 37.702 38.000 0.018 0.000 1.067 219 I HN 0.172 nan 8.210 nan 0.000 0.413 220 K N 1.464 121.871 120.400 0.013 0.000 2.103 220 K HA -0.164 4.157 4.320 0.001 0.000 0.207 220 K C 1.859 178.465 176.600 0.009 0.000 1.048 220 K CA 1.295 57.588 56.287 0.011 0.000 0.930 220 K CB -0.428 32.077 32.500 0.010 0.000 0.716 220 K HN 0.383 nan 8.250 nan 0.000 0.444 221 K N -0.193 120.212 120.400 0.008 0.000 2.515 221 K HA -0.043 4.277 4.320 0.001 0.000 0.196 221 K C 0.949 177.554 176.600 0.007 0.000 1.038 221 K CA 0.668 56.959 56.287 0.007 0.000 0.967 221 K CB -0.030 32.473 32.500 0.005 0.000 0.780 221 K HN 0.418 nan 8.250 nan 0.000 0.483 222 G N 0.801 109.606 108.800 0.009 0.000 2.143 222 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 222 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 222 G C 0.741 175.646 174.900 0.009 0.000 0.991 222 G CA 0.378 45.485 45.100 0.011 0.000 0.689 222 G HN 0.173 nan 8.290 nan 0.000 0.522 223 V N -0.195 119.724 119.914 0.008 0.000 2.599 223 V HA 0.446 4.566 4.120 0.001 0.000 0.245 223 V C 1.934 178.031 176.094 0.005 0.000 1.046 223 V CA 1.814 64.117 62.300 0.004 0.000 1.065 223 V CB 0.098 31.923 31.823 0.003 0.000 0.703 223 V HN 1.214 nan 8.190 nan 0.000 0.464 224 A N 0.985 123.810 122.820 0.009 0.000 2.478 224 A HA 0.427 4.748 4.320 0.001 0.000 0.327 224 A C 0.024 177.620 177.584 0.021 0.000 1.431 224 A CA -0.321 51.723 52.037 0.012 0.000 1.014 224 A CB -0.303 18.706 19.000 0.014 0.000 1.143 224 A HN 0.411 nan 8.150 nan 0.000 0.532 225 K N 1.502 121.917 120.400 0.024 0.000 2.316 225 K HA 0.308 4.629 4.320 0.001 0.000 0.289 225 K C 0.643 177.282 176.600 0.064 0.000 1.070 225 K CA -0.153 56.160 56.287 0.044 0.000 0.928 225 K CB 1.147 33.676 32.500 0.049 0.000 1.039 225 K HN 0.562 nan 8.250 nan 0.000 0.480 226 V N -0.470 119.483 119.914 0.065 0.000 3.176 226 V HA 0.028 4.149 4.120 0.001 0.000 0.332 226 V C 0.694 176.832 176.094 0.073 0.000 1.414 226 V CA -0.191 62.151 62.300 0.069 0.000 1.133 226 V CB -0.132 31.717 31.823 0.043 0.000 1.088 226 V HN 0.746 nan 8.190 nan 0.000 0.473 227 D N 0.051 120.505 120.400 0.090 0.000 2.392 227 D HA -0.171 4.470 4.640 0.001 0.000 0.228 227 D C 0.885 177.121 176.300 -0.107 0.000 1.003 227 D CA 0.956 54.960 54.000 0.007 0.000 0.917 227 D CB -0.043 40.758 40.800 0.002 0.000 0.890 227 D HN 0.680 nan 8.370 nan 0.000 0.532 228 H N -0.449 118.632 119.070 0.018 0.000 2.674 228 H HA 0.255 4.811 4.556 0.001 0.000 0.274 228 H C -0.120 175.224 175.328 0.026 0.000 1.121 228 H CA -0.354 55.707 56.048 0.023 0.000 1.132 228 H CB 0.796 30.576 29.762 0.029 0.000 1.606 228 H HN -0.108 nan 8.280 nan 0.000 0.558 229 V N 2.187 122.163 119.914 0.103 0.000 2.446 229 V HA -0.036 4.084 4.120 0.001 0.000 0.276 229 V C 0.842 176.966 176.094 0.050 0.000 1.030 229 V CA 0.385 62.729 62.300 0.074 0.000 1.033 229 V CB 1.257 33.111 31.823 0.051 0.000 0.993 229 V HN 0.476 nan 8.190 nan 0.000 0.477 230 Q N 3.590 123.423 119.800 0.055 0.000 2.352 230 Q HA 0.351 4.692 4.340 0.001 0.000 0.212 230 Q C 0.205 176.226 176.000 0.036 0.000 0.888 230 Q CA 0.454 56.281 55.803 0.040 0.000 0.934 230 Q CB 0.896 29.662 28.738 0.046 0.000 1.093 230 Q HN 0.780 nan 8.270 nan 0.000 0.523 231 M N 0.256 119.880 119.600 0.041 0.000 2.371 231 M HA 0.487 4.967 4.480 0.001 0.000 0.287 231 M C -2.079 174.240 176.300 0.031 0.000 1.149 231 M CA -0.571 54.752 55.300 0.039 0.000 0.929 231 M CB 2.304 34.934 32.600 0.051 0.000 1.683 231 M HN 0.034 nan 8.290 nan 0.000 0.470 232 I N 4.563 125.145 120.570 0.021 0.000 2.569 232 I HA 0.629 4.799 4.170 0.001 0.000 0.290 232 I C -1.746 174.362 176.117 -0.014 0.000 1.088 232 I CA -0.729 60.574 61.300 0.005 0.000 1.047 232 I CB 2.059 40.066 38.000 0.012 0.000 1.237 232 I HN 0.529 nan 8.210 nan 0.000 0.421 233 V N 7.754 127.623 119.914 -0.074 0.000 2.513 233 V HA 0.441 4.562 4.120 0.001 0.000 0.299 233 V C -0.530 175.475 176.094 -0.148 0.000 1.035 233 V CA -0.618 61.590 62.300 -0.152 0.000 0.889 233 V CB 1.733 33.276 31.823 -0.466 0.000 0.988 233 V HN 0.464 nan 8.190 nan 0.000 0.440 234 L N 4.127 125.297 121.223 -0.089 0.000 2.295 234 L HA 0.480 4.821 4.340 0.001 0.000 0.281 234 L C -0.253 176.592 176.870 -0.041 0.000 1.018 234 L CA 0.096 54.881 54.840 -0.092 0.000 0.841 234 L CB 1.241 43.234 42.059 -0.111 0.000 1.218 234 L HN 0.570 nan 8.230 nan 0.000 0.424 235 D N 4.774 125.130 120.400 -0.074 0.000 2.359 235 D HA 0.224 4.864 4.640 0.001 0.000 0.230 235 D C -0.204 176.103 176.300 0.010 0.000 1.118 235 D CA 0.055 54.061 54.000 0.011 0.000 0.844 235 D CB 0.613 41.417 40.800 0.007 0.000 1.059 235 D HN 0.571 nan 8.370 nan 0.000 0.493 236 E N 1.889 122.121 120.200 0.053 0.000 2.309 236 E HA -0.192 4.159 4.350 0.001 0.000 0.250 236 E C 0.558 177.133 176.600 -0.042 0.000 1.120 236 E CA 0.455 56.862 56.400 0.012 0.000 0.730 236 E CB -1.332 28.355 29.700 -0.023 0.000 1.271 236 E HN 0.534 nan 8.360 nan 0.000 0.396 237 A N 1.085 123.892 122.820 -0.021 0.000 2.024 237 A HA -0.278 4.042 4.320 0.001 0.000 0.220 237 A C 1.826 179.357 177.584 -0.089 0.000 1.164 237 A CA 2.185 54.167 52.037 -0.091 0.000 0.643 237 A CB -0.281 18.674 19.000 -0.074 0.000 0.806 237 A HN 0.562 nan 8.150 nan 0.000 0.451 238 D N 0.268 120.656 120.400 -0.020 0.000 2.117 238 D HA -0.184 4.456 4.640 0.001 0.000 0.198 238 D C 1.645 177.907 176.300 -0.064 0.000 0.982 238 D CA 1.734 55.727 54.000 -0.012 0.000 0.828 238 D CB -0.577 40.241 40.800 0.030 0.000 0.967 238 D HN 0.522 nan 8.370 nan 0.000 0.464 239 K N 0.084 120.422 120.400 -0.104 0.000 2.097 239 K HA 0.078 4.398 4.320 0.001 0.000 0.205 239 K C 2.325 178.720 176.600 -0.342 0.000 1.050 239 K CA 0.633 56.810 56.287 -0.183 0.000 0.938 239 K CB -0.143 32.242 32.500 -0.191 0.000 0.718 239 K HN 0.178 nan 8.250 nan 0.000 0.442 240 L N 0.760 121.788 121.223 -0.325 0.000 2.376 240 L HA -0.072 4.268 4.340 0.001 0.000 0.219 240 L C 1.530 178.267 176.870 -0.221 0.000 1.133 240 L CA 0.698 55.311 54.840 -0.379 0.000 0.816 240 L CB -0.089 41.796 42.059 -0.291 0.000 0.933 240 L HN 0.144 nan 8.230 nan 0.000 0.449 241 L N -1.197 119.928 121.223 -0.163 0.000 2.872 241 L HA 0.191 4.531 4.340 0.001 0.000 0.245 241 L C 0.760 177.641 176.870 0.019 0.000 1.211 241 L CA -0.340 54.447 54.840 -0.089 0.000 1.013 241 L CB 0.235 42.208 42.059 -0.144 0.000 1.326 241 L HN 0.039 nan 8.230 nan 0.000 0.525 242 S N -0.401 115.336 115.700 0.062 0.000 2.608 242 S HA 0.057 4.528 4.470 0.001 0.000 0.261 242 S C 1.149 175.851 174.600 0.170 0.000 1.314 242 S CA -0.614 57.660 58.200 0.123 0.000 0.992 242 S CB 0.923 64.224 63.200 0.168 0.000 0.935 242 S HN 0.262 nan 8.310 nan 0.000 0.564 243 Q N 0.872 120.745 119.800 0.123 0.000 2.234 243 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 243 Q C 1.030 177.069 176.000 0.065 0.000 0.980 243 Q CA 1.428 57.282 55.803 0.084 0.000 0.869 243 Q CB -0.383 28.387 28.738 0.053 0.000 0.912 243 Q HN 0.555 nan 8.270 nan 0.000 0.436 244 D N -1.123 119.326 120.400 0.081 0.000 2.277 244 D HA -0.046 4.594 4.640 0.001 0.000 0.208 244 D C 0.973 177.087 176.300 -0.310 0.000 0.962 244 D CA 0.673 54.578 54.000 -0.160 0.000 0.865 244 D CB 0.064 40.659 40.800 -0.342 0.000 0.939 244 D HN 0.241 nan 8.370 nan 0.000 0.510 245 F N -1.024 118.920 119.950 -0.011 0.000 2.740 245 F HA 0.163 4.691 4.527 0.001 0.000 0.304 245 F C 2.008 177.796 175.800 -0.020 0.000 1.098 245 F CA -0.270 57.719 58.000 -0.019 0.000 1.258 245 F CB -0.625 38.354 39.000 -0.035 0.000 1.061 245 F HN -0.237 nan 8.300 nan 0.000 0.598 246 V N 0.866 120.892 119.914 0.185 0.000 2.313 246 V HA -0.379 3.742 4.120 0.001 0.000 0.253 246 V C 2.534 178.698 176.094 0.116 0.000 1.070 246 V CA 2.793 65.161 62.300 0.113 0.000 1.057 246 V CB -0.220 31.666 31.823 0.105 0.000 0.653 246 V HN 0.427 nan 8.190 nan 0.000 0.450 247 Q N -0.230 119.624 119.800 0.090 0.000 2.119 247 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 247 Q C 1.849 177.894 176.000 0.074 0.000 0.972 247 Q CA 2.257 58.106 55.803 0.077 0.000 0.847 247 Q CB -0.465 28.299 28.738 0.044 0.000 0.903 247 Q HN 0.767 nan 8.270 nan 0.000 0.433 248 I N -0.500 120.110 120.570 0.067 0.000 2.252 248 I HA -0.253 3.917 4.170 0.001 0.000 0.245 248 I C 1.879 178.041 176.117 0.075 0.000 1.102 248 I CA 0.745 62.083 61.300 0.063 0.000 1.385 248 I CB -0.256 37.786 38.000 0.069 0.000 1.064 248 I HN 0.277 nan 8.210 nan 0.000 0.414 249 M N -0.012 119.639 119.600 0.084 0.000 2.159 249 M HA -0.204 4.276 4.480 0.001 0.000 0.263 249 M C 2.236 178.620 176.300 0.140 0.000 1.063 249 M CA 1.621 56.957 55.300 0.061 0.000 1.110 249 M CB -1.187 31.375 32.600 -0.062 0.000 1.374 249 M HN 0.140 nan 8.290 nan 0.000 0.411 250 E N 0.916 121.225 120.200 0.181 0.000 2.077 250 E HA -0.185 4.166 4.350 0.001 0.000 0.193 250 E C 1.435 178.091 176.600 0.095 0.000 0.989 250 E CA 1.584 58.098 56.400 0.189 0.000 0.800 250 E CB -0.072 29.743 29.700 0.191 0.000 0.746 250 E HN 0.357 nan 8.360 nan 0.000 0.452 251 D N -0.230 120.215 120.400 0.075 0.000 2.178 251 D HA -0.114 4.526 4.640 0.001 0.000 0.202 251 D C 1.802 178.122 176.300 0.034 0.000 0.974 251 D CA 0.596 54.624 54.000 0.047 0.000 0.841 251 D CB -0.049 40.775 40.800 0.040 0.000 0.953 251 D HN 0.235 nan 8.370 nan 0.000 0.478 252 I N 1.148 121.740 120.570 0.037 0.000 2.133 252 I HA -0.209 3.962 4.170 0.001 0.000 0.238 252 I C 2.391 178.512 176.117 0.007 0.000 1.074 252 I CA 0.690 62.004 61.300 0.024 0.000 1.342 252 I CB -0.832 37.184 38.000 0.028 0.000 1.053 252 I HN 0.011 nan 8.210 nan 0.000 0.404 253 I N 0.963 121.527 120.570 -0.010 0.000 2.185 253 I HA -0.309 3.861 4.170 0.001 0.000 0.246 253 I C 2.697 178.782 176.117 -0.053 0.000 1.088 253 I CA 1.606 62.858 61.300 -0.080 0.000 1.347 253 I CB -1.175 36.641 38.000 -0.307 0.000 1.041 253 I HN 0.260 nan 8.210 nan 0.000 0.415 254 L N 0.413 121.624 121.223 -0.019 0.000 2.265 254 L HA -0.201 4.140 4.340 0.001 0.000 0.215 254 L C 2.396 179.269 176.870 0.004 0.000 1.117 254 L CA 1.794 56.637 54.840 0.005 0.000 0.782 254 L CB -0.745 41.329 42.059 0.024 0.000 0.914 254 L HN 0.436 nan 8.230 nan 0.000 0.441 255 T N -3.191 111.366 114.554 0.004 0.000 3.100 255 T HA 0.177 4.528 4.350 0.001 0.000 0.253 255 T C 0.705 175.408 174.700 0.004 0.000 1.118 255 T CA -0.119 61.985 62.100 0.007 0.000 1.058 255 T CB -0.185 68.690 68.868 0.012 0.000 0.953 255 T HN 0.055 nan 8.240 nan 0.000 0.515 256 L N 1.074 122.296 121.223 -0.002 0.000 2.416 256 L HA 0.510 4.850 4.340 0.001 0.000 0.262 256 L C -2.352 174.513 176.870 -0.010 0.000 1.093 256 L CA -2.895 51.944 54.840 -0.003 0.000 0.801 256 L CB 0.090 42.147 42.059 -0.003 0.000 1.191 256 L HN -0.158 nan 8.230 nan 0.000 0.459 257 P HA 0.007 nan 4.420 nan 0.000 0.266 257 P C -0.044 177.247 177.300 -0.015 0.000 1.195 257 P CA -0.199 62.888 63.100 -0.023 0.000 0.768 257 P CB 0.424 32.104 31.700 -0.033 0.000 0.838 258 K N 1.773 122.164 120.400 -0.015 0.000 2.113 258 K HA -0.133 4.188 4.320 0.001 0.000 0.208 258 K C 0.532 177.127 176.600 -0.008 0.000 1.047 258 K CA 1.630 57.912 56.287 -0.009 0.000 0.928 258 K CB -0.532 31.962 32.500 -0.010 0.000 0.716 258 K HN 0.428 nan 8.250 nan 0.000 0.446 259 N N 1.901 120.594 118.700 -0.010 0.000 2.558 259 N HA -0.013 4.728 4.740 0.001 0.000 0.281 259 N C -0.148 175.360 175.510 -0.003 0.000 1.219 259 N CA -0.084 52.961 53.050 -0.007 0.000 0.942 259 N CB 0.339 38.821 38.487 -0.008 0.000 1.241 259 N HN 0.191 nan 8.380 nan 0.000 0.511 260 R N 0.223 120.722 120.500 -0.002 0.000 2.594 260 R HA 0.150 4.490 4.340 0.001 0.000 0.272 260 R C 0.063 176.368 176.300 0.009 0.000 1.074 260 R CA -0.203 55.900 56.100 0.005 0.000 1.105 260 R CB 0.706 31.009 30.300 0.005 0.000 1.008 260 R HN 0.179 nan 8.270 nan 0.000 0.472 261 Q N 2.126 121.936 119.800 0.016 0.000 2.314 261 Q HA 0.312 4.652 4.340 0.001 0.000 0.258 261 Q C -0.792 175.223 176.000 0.025 0.000 0.954 261 Q CA -0.188 55.627 55.803 0.020 0.000 0.890 261 Q CB 0.681 29.436 28.738 0.027 0.000 1.210 261 Q HN 0.647 nan 8.270 nan 0.000 0.410 262 I N 5.261 125.845 120.570 0.024 0.000 2.447 262 I HA 0.305 4.476 4.170 0.001 0.000 0.287 262 I C -0.919 175.210 176.117 0.020 0.000 1.023 262 I CA -0.624 60.695 61.300 0.032 0.000 1.083 262 I CB 1.486 39.515 38.000 0.048 0.000 1.245 262 I HN 0.490 nan 8.210 nan 0.000 0.434 263 L N 7.187 128.424 121.223 0.023 0.000 2.325 263 L HA 0.587 4.927 4.340 0.001 0.000 0.281 263 L C -0.781 176.062 176.870 -0.046 0.000 1.004 263 L CA -0.543 54.295 54.840 -0.003 0.000 0.823 263 L CB 2.068 44.223 42.059 0.161 0.000 1.236 263 L HN 0.480 nan 8.230 nan 0.000 0.415 264 L N 3.762 124.859 121.223 -0.210 0.000 2.333 264 L HA 0.566 4.906 4.340 0.001 0.000 0.280 264 L C -1.543 175.128 176.870 -0.332 0.000 1.004 264 L CA -0.360 54.387 54.840 -0.154 0.000 0.820 264 L CB 1.433 43.439 42.059 -0.089 0.000 1.247 264 L HN 0.406 nan 8.230 nan 0.000 0.416 265 Y N 3.356 123.674 120.300 0.030 0.000 2.376 265 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 265 Y C 0.048 176.009 175.900 0.102 0.000 0.965 265 Y CA -0.519 57.640 58.100 0.098 0.000 1.078 265 Y CB 2.336 40.873 38.460 0.127 0.000 1.193 265 Y HN 0.536 nan 8.280 nan 0.000 0.452 266 S N 0.706 116.583 115.700 0.295 0.000 2.543 266 S HA 0.649 5.120 4.470 0.001 0.000 0.274 266 S C 0.183 174.876 174.600 0.155 0.000 1.149 266 S CA 0.052 58.389 58.200 0.228 0.000 0.866 266 S CB 1.075 64.430 63.200 0.258 0.000 1.111 266 S HN 0.836 nan 8.310 nan 0.000 0.457 267 A N 2.258 125.112 122.820 0.056 0.000 1.897 267 A HA 0.259 4.579 4.320 0.001 0.000 0.215 267 A C 1.222 178.714 177.584 -0.153 0.000 1.181 267 A CA 1.872 53.885 52.037 -0.040 0.000 0.620 267 A CB -0.859 18.128 19.000 -0.022 0.000 0.821 267 A HN 1.324 nan 8.150 nan 0.000 0.443 268 T N -4.854 109.657 114.554 -0.072 0.000 2.916 268 T HA 0.650 5.000 4.350 0.001 0.000 0.292 268 T C -0.536 174.274 174.700 0.183 0.000 1.055 268 T CA -0.651 61.386 62.100 -0.106 0.000 1.009 268 T CB 1.239 70.089 68.868 -0.029 0.000 1.118 268 T HN 0.154 nan 8.240 nan 0.000 0.497 269 F N 1.526 121.472 119.950 -0.008 0.000 2.532 269 F HA 0.320 4.848 4.527 0.001 0.000 0.313 269 F C -2.127 173.673 175.800 -0.000 0.000 1.301 269 F CA -2.071 55.926 58.000 -0.006 0.000 1.154 269 F CB 0.636 39.629 39.000 -0.011 0.000 1.335 269 F HN 0.346 nan 8.300 nan 0.000 0.542 270 P HA -0.026 nan 4.420 nan 0.000 0.272 270 P C 0.969 178.320 177.300 0.085 0.000 1.254 270 P CA -0.373 62.787 63.100 0.099 0.000 0.795 270 P CB 1.102 32.844 31.700 0.071 0.000 1.022 271 L N 1.393 122.653 121.223 0.061 0.000 2.043 271 L HA -0.243 4.098 4.340 0.001 0.000 0.212 271 L C 2.233 179.136 176.870 0.055 0.000 1.075 271 L CA 2.659 57.529 54.840 0.050 0.000 0.752 271 L CB -1.647 40.436 42.059 0.040 0.000 0.891 271 L HN 0.502 nan 8.230 nan 0.000 0.432 272 S N -1.959 113.778 115.700 0.060 0.000 2.383 272 S HA -0.187 4.284 4.470 0.001 0.000 0.229 272 S C 1.904 176.558 174.600 0.089 0.000 1.030 272 S CA 1.561 59.804 58.200 0.072 0.000 1.002 272 S CB -1.248 61.987 63.200 0.058 0.000 0.829 272 S HN 0.279 nan 8.310 nan 0.000 0.467 273 V N 1.528 121.482 119.914 0.068 0.000 2.453 273 V HA -0.079 4.042 4.120 0.001 0.000 0.247 273 V C 3.059 179.183 176.094 0.049 0.000 1.048 273 V CA 1.568 63.901 62.300 0.054 0.000 1.049 273 V CB -0.775 31.070 31.823 0.037 0.000 0.672 273 V HN 0.427 nan 8.190 nan 0.000 0.457 274 Q N 0.234 120.047 119.800 0.022 0.000 2.084 274 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 274 Q C 2.294 178.301 176.000 0.012 0.000 0.978 274 Q CA 1.839 57.636 55.803 -0.010 0.000 0.844 274 Q CB -0.280 28.460 28.738 0.003 0.000 0.898 274 Q HN 0.650 nan 8.270 nan 0.000 0.426 275 K N -0.357 120.072 120.400 0.048 0.000 2.001 275 K HA -0.143 4.177 4.320 0.001 0.000 0.208 275 K C 2.049 178.679 176.600 0.050 0.000 1.048 275 K CA 1.026 57.336 56.287 0.038 0.000 0.932 275 K CB -0.324 32.212 32.500 0.059 0.000 0.715 275 K HN 0.074 nan 8.250 nan 0.000 0.437 276 F N 1.698 121.646 119.950 -0.003 0.000 2.126 276 F HA -0.234 4.294 4.527 0.001 0.000 0.299 276 F C 2.336 178.160 175.800 0.040 0.000 1.096 276 F CA 1.854 59.892 58.000 0.063 0.000 1.255 276 F CB -0.155 38.896 39.000 0.085 0.000 0.997 276 F HN 0.072 nan 8.300 nan 0.000 0.479 277 M N 0.296 119.979 119.600 0.139 0.000 2.086 277 M HA -0.271 4.210 4.480 0.001 0.000 0.261 277 M C 1.809 178.047 176.300 -0.103 0.000 1.067 277 M CA 2.305 57.609 55.300 0.006 0.000 1.116 277 M CB -0.597 31.979 32.600 -0.041 0.000 1.348 277 M HN 0.264 nan 8.290 nan 0.000 0.407 278 N N -0.604 118.033 118.700 -0.105 0.000 2.166 278 N HA -0.130 4.611 4.740 0.001 0.000 0.186 278 N C 1.541 176.932 175.510 -0.199 0.000 1.019 278 N CA 1.573 54.548 53.050 -0.125 0.000 0.856 278 N CB -0.026 38.404 38.487 -0.096 0.000 0.993 278 N HN 0.312 nan 8.380 nan 0.000 0.426 279 S N -0.294 115.216 115.700 -0.316 0.000 2.387 279 S HA -0.056 4.414 4.470 0.001 0.000 0.226 279 S C 1.108 175.288 174.600 -0.700 0.000 1.026 279 S CA 1.061 58.934 58.200 -0.545 0.000 0.972 279 S CB -0.081 62.653 63.200 -0.777 0.000 0.814 279 S HN 0.496 nan 8.310 nan 0.000 0.477 280 H N -1.189 117.666 119.070 -0.360 0.000 2.927 280 H HA 0.395 4.951 4.556 0.001 0.000 0.255 280 H C -0.433 174.769 175.328 -0.210 0.000 0.974 280 H CA -0.466 55.383 56.048 -0.333 0.000 1.199 280 H CB 0.221 29.655 29.762 -0.546 0.000 1.447 280 H HN 0.110 nan 8.280 nan 0.000 0.467 281 L N 1.798 122.975 121.223 -0.076 0.000 2.371 281 L HA 0.131 4.471 4.340 0.001 0.000 0.272 281 L C 0.363 177.204 176.870 -0.049 0.000 1.124 281 L CA 0.126 54.941 54.840 -0.042 0.000 0.816 281 L CB 0.823 42.859 42.059 -0.038 0.000 1.129 281 L HN 0.270 nan 8.230 nan 0.000 0.448 282 E N 3.836 124.018 120.200 -0.030 0.000 2.113 282 E HA 0.090 4.440 4.350 0.001 0.000 0.273 282 E C -0.344 176.246 176.600 -0.017 0.000 0.924 282 E CA -0.773 55.611 56.400 -0.027 0.000 0.764 282 E CB 0.569 30.258 29.700 -0.019 0.000 1.104 282 E HN 0.303 nan 8.360 nan 0.000 0.406 283 K N 3.440 123.827 120.400 -0.020 0.000 3.540 283 K HA -0.115 4.206 4.320 0.001 0.000 0.274 283 K C -2.499 174.106 176.600 0.008 0.000 0.890 283 K CA 0.310 56.593 56.287 -0.008 0.000 0.701 283 K CB -1.198 31.303 32.500 0.001 0.000 1.523 283 K HN 0.504 nan 8.250 nan 0.000 0.450 284 P HA -0.056 nan 4.420 nan 0.000 0.271 284 P C -0.368 176.952 177.300 0.033 0.000 1.216 284 P CA -0.238 62.863 63.100 0.003 0.000 0.776 284 P CB 0.393 32.065 31.700 -0.047 0.000 0.881 285 Y N 2.592 122.858 120.300 -0.056 0.000 2.365 285 Y HA 0.193 4.743 4.550 -0.000 0.000 0.340 285 Y C 0.369 176.234 175.900 -0.058 0.000 1.016 285 Y CA -0.087 57.985 58.100 -0.046 0.000 1.196 285 Y CB 0.696 39.133 38.460 -0.038 0.000 1.167 285 Y HN 0.367 nan 8.280 nan 0.000 0.509 286 E N 6.525 126.373 120.200 -0.587 0.000 2.248 286 E HA 0.515 4.865 4.350 0.001 0.000 0.272 286 E C -1.079 175.188 176.600 -0.556 0.000 1.008 286 E CA -0.748 55.394 56.400 -0.429 0.000 0.856 286 E CB 1.926 31.473 29.700 -0.254 0.000 1.120 286 E HN 0.605 nan 8.360 nan 0.000 0.397 287 I N 2.479 122.924 120.570 -0.209 0.000 2.531 287 I HA 0.231 4.401 4.170 0.001 0.000 0.283 287 I C -0.286 175.851 176.117 0.032 0.000 1.083 287 I CA -0.689 60.556 61.300 -0.092 0.000 1.071 287 I CB 1.205 39.218 38.000 0.021 0.000 1.210 287 I HN 0.376 nan 8.210 nan 0.000 0.450 288 N N 0.000 118.707 118.700 0.011 0.000 1.763 288 N HA 0.000 4.741 4.740 0.001 0.000 0.220 288 N CA 0.000 53.055 53.050 0.009 0.000 0.885 288 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667