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 1um8_1_A DATA FIRST_RESID 75 DATA SEQUENCE LLSYIPAPKE LKAVLDNYVI GQEQAKKVFS VAVYNHYKRL SFKEKLKKQD DATA SEQUENCE NQDSNVELEH LEEVELSKSN ILLIGPTGSG KTLMAQTLAK HLDIPIAISD DATA SEQUENCE ATSLTXXXXX XXXVENILTR LLQASDWNVQ KAQKGIVFID EIDKIXXXXX DATA SEQUENCE XXXXXXXXXG EGVQQALLKI VEGSLVNXXX XXXXXXXXXX XXQIDTSDIL DATA SEQUENCE FICAGAFDGL AEIIKKRTTQ NVLGFTQEKM SKKEQEAILH LVQTHDLVTY DATA SEQUENCE GLIPELIGRL PVLSTLDSIS LEAMVDILQK PKNALIKQYQ QLFKMDEVDL DATA SEQUENCE IFEEEAIKEI AQLALERKTG ARGLRAIIED FCLDIMFDLP KLKGSEVRIT DATA SEQUENCE KDCVLKQAEP LIIA 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 75 L HA 0.000 nan 4.340 nan 0.000 0.249 75 L C 0.000 176.872 176.870 0.003 0.000 1.165 75 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 75 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 76 L N 1.750 122.992 121.223 0.032 0.000 2.818 76 L HA 0.335 4.676 4.340 0.001 0.000 0.243 76 L C 1.658 178.565 176.870 0.062 0.000 1.185 76 L CA 0.829 55.700 54.840 0.052 0.000 0.988 76 L CB 0.357 42.454 42.059 0.063 0.000 1.292 76 L HN 0.521 nan 8.230 nan 0.000 0.519 77 S N -0.631 115.111 115.700 0.071 0.000 2.395 77 S HA 0.003 4.473 4.470 0.001 0.000 0.225 77 S C -0.072 174.641 174.600 0.189 0.000 1.027 77 S CA 0.608 58.870 58.200 0.103 0.000 0.965 77 S CB -0.019 63.231 63.200 0.084 0.000 0.812 77 S HN 0.376 nan 8.310 nan 0.000 0.482 78 Y N 1.151 121.467 120.300 0.027 0.000 2.323 78 Y HA 0.424 4.974 4.550 0.001 0.000 0.322 78 Y C -1.848 174.086 175.900 0.056 0.000 1.133 78 Y CA -1.317 56.811 58.100 0.046 0.000 1.093 78 Y CB 0.689 39.167 38.460 0.031 0.000 1.203 78 Y HN -0.115 nan 8.280 nan 0.000 0.427 79 I N 8.940 129.231 120.570 -0.465 0.000 2.291 79 I HA 0.285 4.456 4.170 0.001 0.000 0.290 79 I C -2.188 173.536 176.117 -0.656 0.000 1.050 79 I CA -2.754 58.346 61.300 -0.333 0.000 1.245 79 I CB 0.484 38.474 38.000 -0.016 0.000 1.405 79 I HN 0.458 nan 8.210 nan 0.000 0.478 80 P HA 0.037 nan 4.420 nan 0.000 0.266 80 P C -0.044 177.107 177.300 -0.248 0.000 1.193 80 P CA -0.194 62.685 63.100 -0.367 0.000 0.770 80 P CB 0.835 32.579 31.700 0.074 0.000 0.836 81 A N 4.589 127.259 122.820 -0.250 0.000 2.475 81 A HA 0.145 4.466 4.320 0.001 0.000 0.239 81 A C -1.167 176.197 177.584 -0.366 0.000 1.087 81 A CA -0.687 51.080 52.037 -0.451 0.000 0.779 81 A CB -1.328 17.519 19.000 -0.255 0.000 1.036 81 A HN 0.394 nan 8.150 nan 0.000 0.506 82 P HA -0.140 nan 4.420 nan 0.000 0.218 82 P C 1.434 178.671 177.300 -0.104 0.000 1.148 82 P CA 1.184 64.155 63.100 -0.216 0.000 0.822 82 P CB 0.195 31.777 31.700 -0.196 0.000 0.784 83 K N 0.131 120.466 120.400 -0.109 0.000 2.155 83 K HA -0.104 4.216 4.320 0.001 0.000 0.203 83 K C 1.833 178.414 176.600 -0.032 0.000 1.052 83 K CA 1.383 57.638 56.287 -0.052 0.000 0.948 83 K CB -0.286 32.186 32.500 -0.047 0.000 0.728 83 K HN 0.222 nan 8.250 nan 0.000 0.448 84 E N 0.367 120.546 120.200 -0.035 0.000 2.047 84 E HA -0.104 4.246 4.350 0.001 0.000 0.191 84 E C 2.168 178.758 176.600 -0.016 0.000 0.987 84 E CA 0.871 57.273 56.400 0.003 0.000 0.799 84 E CB -0.079 29.652 29.700 0.052 0.000 0.752 84 E HN 0.146 nan 8.360 nan 0.000 0.449 85 L N 1.257 122.470 121.223 -0.016 0.000 2.012 85 L HA -0.214 4.126 4.340 0.001 0.000 0.210 85 L C 2.669 179.534 176.870 -0.008 0.000 1.073 85 L CA 1.080 55.911 54.840 -0.015 0.000 0.748 85 L CB -0.535 41.537 42.059 0.021 0.000 0.891 85 L HN 0.050 nan 8.230 nan 0.000 0.431 86 K N 0.608 121.014 120.400 0.010 0.000 2.152 86 K HA -0.179 4.141 4.320 0.001 0.000 0.206 86 K C 2.008 178.617 176.600 0.015 0.000 1.048 86 K CA 1.502 57.807 56.287 0.030 0.000 0.933 86 K CB -0.080 32.435 32.500 0.025 0.000 0.721 86 K HN 0.316 nan 8.250 nan 0.000 0.447 87 A N 0.503 123.320 122.820 -0.006 0.000 1.873 87 A HA -0.096 4.225 4.320 0.001 0.000 0.215 87 A C 2.397 179.975 177.584 -0.011 0.000 1.186 87 A CA 1.496 53.528 52.037 -0.008 0.000 0.616 87 A CB -0.607 18.387 19.000 -0.010 0.000 0.823 87 A HN 0.105 nan 8.150 nan 0.000 0.442 88 V N -0.173 119.703 119.914 -0.065 0.000 2.287 88 V HA -0.248 3.873 4.120 0.001 0.000 0.248 88 V C 2.514 178.650 176.094 0.070 0.000 1.053 88 V CA 1.952 64.203 62.300 -0.081 0.000 1.027 88 V CB -0.806 30.789 31.823 -0.380 0.000 0.646 88 V HN 0.491 nan 8.190 nan 0.000 0.447 89 L N 0.204 121.455 121.223 0.048 0.000 2.013 89 L HA -0.225 4.116 4.340 0.001 0.000 0.212 89 L C 2.207 179.140 176.870 0.105 0.000 1.073 89 L CA 2.046 56.943 54.840 0.096 0.000 0.753 89 L CB -1.238 40.878 42.059 0.095 0.000 0.890 89 L HN 0.360 nan 8.230 nan 0.000 0.432 90 D N -0.752 119.683 120.400 0.058 0.000 2.182 90 D HA -0.189 4.451 4.640 0.001 0.000 0.201 90 D C 1.777 178.073 176.300 -0.007 0.000 0.986 90 D CA 1.070 55.085 54.000 0.025 0.000 0.847 90 D CB -0.298 40.505 40.800 0.006 0.000 0.942 90 D HN 0.528 nan 8.370 nan 0.000 0.467 91 N N -1.215 117.486 118.700 0.002 0.000 2.571 91 N HA -0.087 4.654 4.740 0.001 0.000 0.189 91 N C 0.436 175.621 175.510 -0.542 0.000 1.154 91 N CA 0.301 53.227 53.050 -0.206 0.000 0.907 91 N CB 0.287 38.663 38.487 -0.184 0.000 0.977 91 N HN 0.269 nan 8.380 nan 0.000 0.449 92 Y N -1.185 119.096 120.300 -0.031 0.000 2.476 92 Y HA 0.259 4.809 4.550 0.001 0.000 0.274 92 Y C -0.018 175.862 175.900 -0.033 0.000 1.120 92 Y CA -0.261 57.819 58.100 -0.032 0.000 1.214 92 Y CB 0.882 39.322 38.460 -0.033 0.000 1.285 92 Y HN -0.235 nan 8.280 nan 0.000 0.520 93 V N 3.091 123.066 119.914 0.102 0.000 2.417 93 V HA 0.334 4.454 4.120 0.001 0.000 0.291 93 V C -0.262 175.841 176.094 0.015 0.000 1.024 93 V CA -0.937 61.390 62.300 0.046 0.000 0.861 93 V CB 1.739 33.583 31.823 0.035 0.000 0.985 93 V HN -0.027 nan 8.190 nan 0.000 0.436 94 I N 3.756 124.327 120.570 0.002 0.000 2.428 94 I HA 0.702 4.873 4.170 0.001 0.000 0.296 94 I C 0.992 177.110 176.117 0.002 0.000 0.985 94 I CA 0.620 61.917 61.300 -0.005 0.000 1.260 94 I CB 0.773 38.765 38.000 -0.013 0.000 1.389 94 I HN 0.913 nan 8.210 nan 0.000 0.484 95 G N 5.691 114.493 108.800 0.004 0.000 2.645 95 G HA2 -0.236 3.724 3.960 0.001 0.000 0.246 95 G HA3 -0.236 3.724 3.960 0.001 0.000 0.246 95 G C -0.219 174.692 174.900 0.018 0.000 1.322 95 G CA -0.116 44.990 45.100 0.010 0.000 0.898 95 G HN 0.734 nan 8.290 nan 0.000 0.573 96 Q N -1.396 118.420 119.800 0.028 0.000 2.463 96 Q HA -0.190 4.150 4.340 0.001 0.000 0.299 96 Q C 1.052 177.075 176.000 0.038 0.000 1.353 96 Q CA 1.646 57.470 55.803 0.036 0.000 0.828 96 Q CB -1.710 27.037 28.738 0.016 0.000 1.157 96 Q HN 0.913 nan 8.270 nan 0.000 0.436 97 E N 0.469 120.692 120.200 0.038 0.000 2.051 97 E HA -0.203 4.148 4.350 0.001 0.000 0.192 97 E C 1.414 178.043 176.600 0.048 0.000 0.991 97 E CA 1.230 57.653 56.400 0.037 0.000 0.799 97 E CB 0.329 30.045 29.700 0.027 0.000 0.748 97 E HN 0.420 nan 8.360 nan 0.000 0.449 98 Q N -0.028 119.807 119.800 0.058 0.000 2.020 98 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 98 Q C 2.105 178.147 176.000 0.069 0.000 0.982 98 Q CA 1.469 57.311 55.803 0.065 0.000 0.838 98 Q CB -0.606 28.183 28.738 0.085 0.000 0.899 98 Q HN 0.305 nan 8.270 nan 0.000 0.423 99 A N 0.867 123.724 122.820 0.062 0.000 1.940 99 A HA -0.240 4.081 4.320 0.001 0.000 0.219 99 A C 2.137 179.778 177.584 0.096 0.000 1.176 99 A CA 1.963 54.033 52.037 0.056 0.000 0.631 99 A CB -0.374 18.633 19.000 0.010 0.000 0.814 99 A HN 0.279 nan 8.150 nan 0.000 0.446 100 K N -0.412 120.037 120.400 0.082 0.000 2.026 100 K HA -0.122 4.198 4.320 0.001 0.000 0.208 100 K C 2.218 178.903 176.600 0.142 0.000 1.048 100 K CA 1.699 58.054 56.287 0.114 0.000 0.929 100 K CB -0.134 32.410 32.500 0.074 0.000 0.713 100 K HN 0.494 nan 8.250 nan 0.000 0.439 101 K N 0.464 120.922 120.400 0.098 0.000 2.002 101 K HA -0.142 4.179 4.320 0.001 0.000 0.209 101 K C 1.892 178.551 176.600 0.098 0.000 1.048 101 K CA 1.519 57.854 56.287 0.080 0.000 0.930 101 K CB -0.067 32.466 32.500 0.056 0.000 0.714 101 K HN -0.059 nan 8.250 nan 0.000 0.438 102 V N 1.057 121.036 119.914 0.109 0.000 2.392 102 V HA -0.241 3.879 4.120 0.001 0.000 0.249 102 V C 2.109 178.303 176.094 0.166 0.000 1.059 102 V CA 1.791 64.159 62.300 0.113 0.000 1.051 102 V CB -0.579 31.304 31.823 0.099 0.000 0.658 102 V HN 0.310 nan 8.190 nan 0.000 0.455 103 F N 1.165 121.139 119.950 0.040 0.000 2.146 103 F HA -0.137 4.390 4.527 0.001 0.000 0.298 103 F C 2.580 178.423 175.800 0.073 0.000 1.096 103 F CA 1.675 59.707 58.000 0.053 0.000 1.275 103 F CB -0.363 38.668 39.000 0.052 0.000 1.008 103 F HN 0.078 nan 8.300 nan 0.000 0.480 104 S N -0.343 115.428 115.700 0.118 0.000 2.356 104 S HA -0.159 4.311 4.470 0.001 0.000 0.223 104 S C 2.247 176.869 174.600 0.037 0.000 1.032 104 S CA 1.419 59.643 58.200 0.040 0.000 1.005 104 S CB -0.651 62.587 63.200 0.063 0.000 0.867 104 S HN 0.218 nan 8.310 nan 0.000 0.449 105 V N 1.866 121.815 119.914 0.058 0.000 2.427 105 V HA -0.137 3.983 4.120 0.001 0.000 0.248 105 V C 2.599 178.748 176.094 0.093 0.000 1.051 105 V CA 1.588 63.948 62.300 0.100 0.000 1.048 105 V CB -1.137 30.730 31.823 0.074 0.000 0.666 105 V HN 0.530 nan 8.190 nan 0.000 0.456 106 A N -0.322 122.507 122.820 0.016 0.000 1.898 106 A HA -0.126 4.195 4.320 0.001 0.000 0.216 106 A C 2.343 179.889 177.584 -0.065 0.000 1.181 106 A CA 1.853 53.873 52.037 -0.028 0.000 0.620 106 A CB -0.568 18.406 19.000 -0.043 0.000 0.819 106 A HN 0.331 nan 8.150 nan 0.000 0.442 107 V N -1.328 118.489 119.914 -0.162 0.000 2.548 107 V HA -0.211 3.910 4.120 0.001 0.000 0.249 107 V C 2.275 178.474 176.094 0.175 0.000 1.055 107 V CA 1.862 64.117 62.300 -0.075 0.000 1.065 107 V CB -0.917 30.744 31.823 -0.271 0.000 0.681 107 V HN 0.721 nan 8.190 nan 0.000 0.462 108 Y N 1.970 122.279 120.300 0.014 0.000 2.153 108 Y HA -0.169 4.381 4.550 0.001 0.000 0.289 108 Y C 2.489 178.406 175.900 0.029 0.000 1.127 108 Y CA 1.836 59.955 58.100 0.032 0.000 1.131 108 Y CB -0.487 37.962 38.460 -0.018 0.000 0.995 108 Y HN 0.262 nan 8.280 nan 0.000 0.505 109 N N -0.304 118.309 118.700 -0.145 0.000 2.094 109 N HA -0.251 4.490 4.740 0.001 0.000 0.191 109 N C 1.824 177.202 175.510 -0.219 0.000 1.023 109 N CA 1.842 54.745 53.050 -0.245 0.000 0.857 109 N CB -0.854 37.584 38.487 -0.081 0.000 1.013 109 N HN 0.609 nan 8.380 nan 0.000 0.426 110 H N -0.521 118.419 119.070 -0.216 0.000 2.321 110 H HA -0.077 4.480 4.556 0.001 0.000 0.300 110 H C 1.483 176.582 175.328 -0.382 0.000 1.087 110 H CA 1.781 57.651 56.048 -0.296 0.000 1.319 110 H CB -0.312 29.233 29.762 -0.362 0.000 1.379 110 H HN 0.274 nan 8.280 nan 0.000 0.501 111 Y N 0.226 120.432 120.300 -0.156 0.000 2.457 111 Y HA -0.006 4.545 4.550 0.001 0.000 0.292 111 Y C 2.591 178.340 175.900 -0.252 0.000 1.125 111 Y CA 0.925 58.911 58.100 -0.189 0.000 1.254 111 Y CB 0.092 38.522 38.460 -0.051 0.000 1.012 111 Y HN 0.211 nan 8.280 nan 0.000 0.555 112 K N 0.972 121.191 120.400 -0.301 0.000 2.057 112 K HA -0.213 4.107 4.320 0.001 0.000 0.206 112 K C 2.316 178.806 176.600 -0.183 0.000 1.050 112 K CA 1.258 57.330 56.287 -0.358 0.000 0.935 112 K CB -0.076 31.975 32.500 -0.750 0.000 0.715 112 K HN 0.162 nan 8.250 nan 0.000 0.439 113 R N 0.707 121.068 120.500 -0.232 0.000 2.070 113 R HA -0.091 4.250 4.340 0.001 0.000 0.233 113 R C 2.383 178.644 176.300 -0.065 0.000 1.137 113 R CA 1.590 57.614 56.100 -0.126 0.000 0.945 113 R CB -0.342 29.845 30.300 -0.189 0.000 0.845 113 R HN 0.241 nan 8.270 nan 0.000 0.430 114 L N 0.184 121.286 121.223 -0.201 0.000 2.079 114 L HA -0.204 4.136 4.340 0.001 0.000 0.210 114 L C 2.698 179.553 176.870 -0.026 0.000 1.081 114 L CA 1.540 56.295 54.840 -0.141 0.000 0.752 114 L CB -0.498 41.430 42.059 -0.219 0.000 0.896 114 L HN 0.343 nan 8.230 nan 0.000 0.433 115 S N -0.146 115.560 115.700 0.011 0.000 2.345 115 S HA -0.213 4.258 4.470 0.001 0.000 0.220 115 S C 1.993 176.642 174.600 0.082 0.000 1.031 115 S CA 1.056 59.287 58.200 0.052 0.000 0.996 115 S CB -0.368 62.868 63.200 0.061 0.000 0.882 115 S HN 0.391 nan 8.310 nan 0.000 0.445 116 F N 2.390 122.306 119.950 -0.058 0.000 2.091 116 F HA -0.090 4.437 4.527 0.001 0.000 0.299 116 F C 2.267 178.045 175.800 -0.037 0.000 1.103 116 F CA 2.282 60.256 58.000 -0.043 0.000 1.228 116 F CB -0.494 38.470 39.000 -0.060 0.000 0.984 116 F HN 0.205 nan 8.300 nan 0.000 0.477 117 K N 0.274 120.686 120.400 0.020 0.000 2.057 117 K HA -0.256 4.064 4.320 0.001 0.000 0.207 117 K C 2.261 178.788 176.600 -0.122 0.000 1.049 117 K CA 1.764 57.997 56.287 -0.091 0.000 0.931 117 K CB -0.385 32.110 32.500 -0.008 0.000 0.714 117 K HN 0.526 nan 8.250 nan 0.000 0.440 118 E N 0.745 120.904 120.200 -0.069 0.000 2.152 118 E HA -0.222 4.128 4.350 0.001 0.000 0.192 118 E C 1.918 178.473 176.600 -0.075 0.000 0.983 118 E CA 0.964 57.332 56.400 -0.054 0.000 0.818 118 E CB 0.067 29.757 29.700 -0.017 0.000 0.758 118 E HN 0.232 nan 8.360 nan 0.000 0.467 119 K N 0.735 121.074 120.400 -0.101 0.000 2.009 119 K HA -0.181 4.139 4.320 0.001 0.000 0.210 119 K C 2.253 178.768 176.600 -0.142 0.000 1.049 119 K CA 1.545 57.769 56.287 -0.106 0.000 0.929 119 K CB -0.208 32.225 32.500 -0.111 0.000 0.714 119 K HN 0.167 nan 8.250 nan 0.000 0.440 120 L N 1.027 122.108 121.223 -0.237 0.000 1.989 120 L HA -0.236 4.104 4.340 0.001 0.000 0.211 120 L C 2.627 179.423 176.870 -0.123 0.000 1.071 120 L CA 1.768 56.483 54.840 -0.209 0.000 0.749 120 L CB -0.608 41.281 42.059 -0.283 0.000 0.890 120 L HN 0.212 nan 8.230 nan 0.000 0.431 121 K N 0.245 120.581 120.400 -0.107 0.000 2.034 121 K HA -0.280 4.040 4.320 0.001 0.000 0.214 121 K C 2.214 178.783 176.600 -0.051 0.000 1.051 121 K CA 1.821 58.068 56.287 -0.067 0.000 0.931 121 K CB -0.304 32.164 32.500 -0.053 0.000 0.715 121 K HN 0.207 nan 8.250 nan 0.000 0.446 122 K N 1.550 121.921 120.400 -0.048 0.000 2.032 122 K HA -0.284 4.036 4.320 0.001 0.000 0.209 122 K C 2.315 178.895 176.600 -0.034 0.000 1.048 122 K CA 1.901 58.168 56.287 -0.033 0.000 0.927 122 K CB -0.100 32.384 32.500 -0.027 0.000 0.712 122 K HN 0.182 nan 8.250 nan 0.000 0.441 123 Q N 1.128 120.900 119.800 -0.047 0.000 2.268 123 Q HA -0.228 4.112 4.340 0.001 0.000 0.210 123 Q C -0.294 175.685 176.000 -0.036 0.000 0.988 123 Q CA 1.708 57.485 55.803 -0.043 0.000 0.883 123 Q CB -0.261 28.440 28.738 -0.061 0.000 0.911 123 Q HN 0.300 nan 8.270 nan 0.000 0.430 124 D N 1.113 121.490 120.400 -0.039 0.000 3.060 124 D HA -0.198 4.443 4.640 0.001 0.000 0.209 124 D C -1.229 175.055 176.300 -0.025 0.000 1.232 124 D CA 1.326 55.307 54.000 -0.031 0.000 0.841 124 D CB -1.074 39.712 40.800 -0.023 0.000 0.863 124 D HN 0.723 nan 8.370 nan 0.000 0.389 125 N N -0.256 118.427 118.700 -0.028 0.000 3.243 125 N HA 0.243 4.983 4.740 0.001 0.000 0.280 125 N C 0.645 176.142 175.510 -0.021 0.000 1.545 125 N CA -0.612 52.425 53.050 -0.021 0.000 0.854 125 N CB 0.278 38.754 38.487 -0.020 0.000 1.612 125 N HN 0.011 nan 8.380 nan 0.000 0.577 126 Q N -0.668 119.122 119.800 -0.016 0.000 2.123 126 Q HA -0.013 4.328 4.340 0.001 0.000 0.199 126 Q C 0.133 176.125 176.000 -0.013 0.000 0.966 126 Q CA 1.303 57.098 55.803 -0.013 0.000 0.845 126 Q CB -0.094 28.639 28.738 -0.009 0.000 0.907 126 Q HN 0.591 nan 8.270 nan 0.000 0.439 127 D N 1.107 121.498 120.400 -0.015 0.000 2.078 127 D HA -0.133 4.508 4.640 0.001 0.000 0.193 127 D C 2.168 178.455 176.300 -0.022 0.000 0.990 127 D CA 1.888 55.880 54.000 -0.014 0.000 0.827 127 D CB -0.227 40.565 40.800 -0.012 0.000 0.975 127 D HN 0.230 nan 8.370 nan 0.000 0.451 128 S N 0.379 116.057 115.700 -0.038 0.000 2.469 128 S HA -0.140 4.330 4.470 0.001 0.000 0.238 128 S C 1.614 176.178 174.600 -0.061 0.000 0.998 128 S CA 1.006 59.165 58.200 -0.069 0.000 0.957 128 S CB -0.262 62.884 63.200 -0.090 0.000 0.764 128 S HN 0.086 nan 8.310 nan 0.000 0.514 129 N N 0.486 119.165 118.700 -0.036 0.000 2.416 129 N HA 0.120 4.860 4.740 0.001 0.000 0.177 129 N C 1.362 176.868 175.510 -0.006 0.000 1.036 129 N CA 0.691 53.726 53.050 -0.025 0.000 0.901 129 N CB -0.004 38.472 38.487 -0.019 0.000 0.976 129 N HN 0.278 nan 8.380 nan 0.000 0.444 130 V N 0.698 120.613 119.914 0.001 0.000 2.379 130 V HA -0.122 3.999 4.120 0.001 0.000 0.245 130 V C 1.800 177.925 176.094 0.052 0.000 1.044 130 V CA 1.461 63.774 62.300 0.021 0.000 1.036 130 V CB -0.453 31.377 31.823 0.011 0.000 0.664 130 V HN 0.327 nan 8.190 nan 0.000 0.453 131 E N 0.315 120.541 120.200 0.042 0.000 2.085 131 E HA -0.234 4.117 4.350 0.001 0.000 0.194 131 E C 2.243 178.905 176.600 0.103 0.000 0.994 131 E CA 1.411 57.867 56.400 0.093 0.000 0.801 131 E CB -0.272 29.465 29.700 0.062 0.000 0.743 131 E HN 0.479 nan 8.360 nan 0.000 0.453 132 L N 0.849 122.086 121.223 0.023 0.000 2.079 132 L HA -0.229 4.111 4.340 0.001 0.000 0.210 132 L C 2.317 179.208 176.870 0.035 0.000 1.081 132 L CA 1.338 56.184 54.840 0.009 0.000 0.752 132 L CB -0.313 41.727 42.059 -0.031 0.000 0.896 132 L HN 0.161 nan 8.230 nan 0.000 0.433 133 E N -1.373 118.855 120.200 0.046 0.000 2.072 133 E HA -0.231 4.120 4.350 0.001 0.000 0.190 133 E C 2.102 178.743 176.600 0.069 0.000 0.982 133 E CA 0.790 57.217 56.400 0.045 0.000 0.803 133 E CB -0.117 29.609 29.700 0.043 0.000 0.755 133 E HN 0.488 nan 8.360 nan 0.000 0.453 134 H N 0.746 119.828 119.070 0.020 0.000 2.357 134 H HA -0.100 4.456 4.556 0.001 0.000 0.301 134 H C 2.265 177.612 175.328 0.032 0.000 1.082 134 H CA 1.111 57.174 56.048 0.025 0.000 1.342 134 H CB 0.114 29.895 29.762 0.032 0.000 1.389 134 H HN 0.142 nan 8.280 nan 0.000 0.511 135 L N 1.467 122.722 121.223 0.053 0.000 2.127 135 L HA -0.120 4.221 4.340 0.001 0.000 0.211 135 L C 2.196 179.033 176.870 -0.055 0.000 1.089 135 L CA 1.615 56.464 54.840 0.014 0.000 0.757 135 L CB -0.520 41.625 42.059 0.144 0.000 0.899 135 L HN 0.195 nan 8.230 nan 0.000 0.434 136 E N -0.299 119.877 120.200 -0.039 0.000 2.051 136 E HA -0.228 4.123 4.350 0.001 0.000 0.189 136 E C 2.018 178.573 176.600 -0.076 0.000 0.979 136 E CA 1.152 57.525 56.400 -0.044 0.000 0.803 136 E CB 0.032 29.719 29.700 -0.021 0.000 0.761 136 E HN 0.711 nan 8.360 nan 0.000 0.451 137 E N 0.696 120.840 120.200 -0.094 0.000 2.058 137 E HA -0.165 4.185 4.350 0.001 0.000 0.194 137 E C 2.106 178.614 176.600 -0.153 0.000 0.997 137 E CA 1.313 57.650 56.400 -0.105 0.000 0.801 137 E CB -0.086 29.564 29.700 -0.082 0.000 0.746 137 E HN 0.001 nan 8.360 nan 0.000 0.450 138 V N 1.050 120.796 119.914 -0.280 0.000 2.720 138 V HA -0.198 3.922 4.120 0.001 0.000 0.256 138 V C -0.161 175.852 176.094 -0.134 0.000 1.082 138 V CA 1.908 64.059 62.300 -0.249 0.000 1.101 138 V CB -0.901 30.702 31.823 -0.366 0.000 0.693 138 V HN 0.485 nan 8.190 nan 0.000 0.479 139 E N -0.198 119.936 120.200 -0.111 0.000 2.393 139 E HA -0.231 4.120 4.350 0.001 0.000 0.169 139 E C -0.131 176.431 176.600 -0.063 0.000 1.591 139 E CA 0.144 56.501 56.400 -0.072 0.000 0.661 139 E CB -1.408 28.257 29.700 -0.058 0.000 1.097 139 E HN 0.492 nan 8.360 nan 0.000 0.356 140 L N 2.548 123.734 121.223 -0.062 0.000 2.536 140 L HA 0.043 4.383 4.340 0.001 0.000 0.282 140 L C 0.813 177.658 176.870 -0.043 0.000 1.174 140 L CA 0.017 54.824 54.840 -0.054 0.000 0.989 140 L CB 0.079 42.103 42.059 -0.058 0.000 1.311 140 L HN 0.410 nan 8.230 nan 0.000 0.455 141 S N 2.982 118.659 115.700 -0.037 0.000 2.599 141 S HA -0.103 4.368 4.470 0.001 0.000 0.303 141 S C 0.103 174.692 174.600 -0.017 0.000 1.267 141 S CA -0.307 57.876 58.200 -0.029 0.000 1.055 141 S CB 0.455 63.639 63.200 -0.028 0.000 0.790 141 S HN 0.578 nan 8.310 nan 0.000 0.500 142 K N 2.078 122.475 120.400 -0.005 0.000 2.412 142 K HA 0.094 4.414 4.320 0.001 0.000 0.281 142 K C 0.554 177.169 176.600 0.025 0.000 1.027 142 K CA 0.122 56.429 56.287 0.033 0.000 0.989 142 K CB 0.293 32.827 32.500 0.058 0.000 0.935 142 K HN 0.830 nan 8.250 nan 0.000 0.475 143 S N 4.043 119.768 115.700 0.042 0.000 3.811 143 S HA 0.092 4.562 4.470 0.001 0.000 0.205 143 S C -0.152 174.443 174.600 -0.008 0.000 1.445 143 S CA -0.877 57.329 58.200 0.011 0.000 1.097 143 S CB -0.556 62.649 63.200 0.008 0.000 1.350 143 S HN 0.511 nan 8.310 nan 0.000 0.471 144 N N 1.736 120.438 118.700 0.003 0.000 2.454 144 N HA 0.203 4.943 4.740 0.001 0.000 0.254 144 N C -0.310 175.211 175.510 0.018 0.000 1.228 144 N CA 0.157 53.218 53.050 0.020 0.000 0.900 144 N CB 0.357 38.876 38.487 0.053 0.000 1.089 144 N HN 0.385 nan 8.380 nan 0.000 0.449 145 I N 1.205 121.797 120.570 0.036 0.000 2.525 145 I HA 0.301 4.471 4.170 0.001 0.000 0.301 145 I C -0.098 176.036 176.117 0.028 0.000 0.992 145 I CA -0.752 60.582 61.300 0.056 0.000 1.162 145 I CB 1.343 39.434 38.000 0.153 0.000 1.332 145 I HN 0.294 nan 8.210 nan 0.000 0.458 146 L N 6.483 127.711 121.223 0.009 0.000 2.342 146 L HA 0.575 4.916 4.340 0.001 0.000 0.276 146 L C -1.445 175.405 176.870 -0.033 0.000 0.997 146 L CA -0.149 54.677 54.840 -0.023 0.000 0.838 146 L CB 0.848 42.878 42.059 -0.049 0.000 1.224 146 L HN 0.426 nan 8.230 nan 0.000 0.416 147 L N 6.524 127.730 121.223 -0.027 0.000 2.282 147 L HA 0.536 4.877 4.340 0.001 0.000 0.288 147 L C -0.621 176.247 176.870 -0.004 0.000 1.033 147 L CA -0.381 54.444 54.840 -0.025 0.000 0.807 147 L CB 1.403 43.453 42.059 -0.014 0.000 1.209 147 L HN 0.581 nan 8.230 nan 0.000 0.423 148 I N 2.883 123.414 120.570 -0.065 0.000 2.418 148 I HA 0.747 4.918 4.170 0.001 0.000 0.287 148 I C 0.225 176.314 176.117 -0.048 0.000 1.008 148 I CA -0.355 60.911 61.300 -0.056 0.000 1.104 148 I CB 1.923 39.744 38.000 -0.299 0.000 1.264 148 I HN 0.677 nan 8.210 nan 0.000 0.438 149 G N 6.346 115.162 108.800 0.027 0.000 2.473 149 G HA2 0.379 4.340 3.960 0.001 0.000 0.298 149 G HA3 0.379 4.340 3.960 0.001 0.000 0.298 149 G C -3.294 171.629 174.900 0.038 0.000 1.575 149 G CA -0.834 44.271 45.100 0.008 0.000 0.846 149 G HN 0.263 nan 8.290 nan 0.000 0.585 150 P HA 0.089 nan 4.420 nan 0.000 0.266 150 P C 0.513 177.832 177.300 0.032 0.000 1.186 150 P CA 0.382 63.505 63.100 0.037 0.000 0.767 150 P CB 0.310 32.030 31.700 0.034 0.000 0.820 151 T N 1.787 116.359 114.554 0.030 0.000 2.908 151 T HA 0.286 4.637 4.350 0.001 0.000 0.301 151 T C 1.349 176.061 174.700 0.019 0.000 1.019 151 T CA 1.734 63.849 62.100 0.026 0.000 1.152 151 T CB -0.572 68.309 68.868 0.021 0.000 0.966 151 T HN 0.842 nan 8.240 nan 0.000 0.540 152 G N 2.244 111.052 108.800 0.014 0.000 2.149 152 G HA2 -0.283 3.678 3.960 0.001 0.000 0.235 152 G HA3 -0.283 3.678 3.960 0.001 0.000 0.235 152 G C 0.755 175.658 174.900 0.005 0.000 1.018 152 G CA 0.324 45.428 45.100 0.007 0.000 0.728 152 G HN 0.911 nan 8.290 nan 0.000 0.508 153 S N -1.469 114.234 115.700 0.006 0.000 2.511 153 S HA 0.491 4.961 4.470 0.001 0.000 0.214 153 S C 1.833 176.427 174.600 -0.010 0.000 0.997 153 S CA 1.023 59.224 58.200 0.003 0.000 0.908 153 S CB 0.937 64.142 63.200 0.008 0.000 0.803 153 S HN 2.214 nan 8.310 nan 0.000 0.504 154 G N 1.453 110.240 108.800 -0.022 0.000 2.164 154 G HA2 -0.174 3.786 3.960 0.001 0.000 0.154 154 G HA3 -0.174 3.786 3.960 0.001 0.000 0.154 154 G C 0.655 175.508 174.900 -0.078 0.000 1.014 154 G CA 0.100 45.173 45.100 -0.045 0.000 0.683 154 G HN 0.377 nan 8.290 nan 0.000 0.500 155 K N 0.035 120.409 120.400 -0.042 0.000 1.965 155 K HA -0.080 4.240 4.320 0.001 0.000 0.214 155 K C 2.759 179.345 176.600 -0.024 0.000 1.046 155 K CA 2.047 58.328 56.287 -0.010 0.000 0.944 155 K CB -0.461 32.102 32.500 0.104 0.000 0.726 155 K HN 0.410 nan 8.250 nan 0.000 0.441 156 T N 0.845 115.341 114.554 -0.098 0.000 3.035 156 T HA -0.073 4.277 4.350 0.001 0.000 0.268 156 T C 1.833 176.312 174.700 -0.368 0.000 1.109 156 T CA 0.567 62.328 62.100 -0.564 0.000 1.119 156 T CB -0.062 68.296 68.868 -0.849 0.000 0.900 156 T HN 0.103 nan 8.240 nan 0.000 0.503 157 L N 0.539 121.636 121.223 -0.210 0.000 2.056 157 L HA 0.224 4.565 4.340 0.001 0.000 0.207 157 L C 2.516 179.300 176.870 -0.143 0.000 1.078 157 L CA 1.729 56.478 54.840 -0.151 0.000 0.749 157 L CB -0.619 41.389 42.059 -0.085 0.000 0.901 157 L HN 0.283 nan 8.230 nan 0.000 0.433 158 M N -0.795 118.691 119.600 -0.190 0.000 2.065 158 M HA -0.225 4.255 4.480 0.001 0.000 0.259 158 M C 2.343 178.569 176.300 -0.122 0.000 1.069 158 M CA 2.007 57.166 55.300 -0.235 0.000 1.110 158 M CB -0.746 31.512 32.600 -0.570 0.000 1.328 158 M HN 0.462 nan 8.290 nan 0.000 0.405 159 A N 0.049 122.767 122.820 -0.171 0.000 1.883 159 A HA -0.241 4.080 4.320 0.001 0.000 0.217 159 A C 1.966 179.586 177.584 0.060 0.000 1.186 159 A CA 1.845 53.976 52.037 0.157 0.000 0.624 159 A CB -0.872 18.250 19.000 0.204 0.000 0.822 159 A HN 0.586 nan 8.150 nan 0.000 0.444 160 Q N -0.919 118.821 119.800 -0.101 0.000 2.084 160 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 160 Q C 2.248 178.194 176.000 -0.089 0.000 0.978 160 Q CA 2.023 57.758 55.803 -0.113 0.000 0.844 160 Q CB -0.447 28.190 28.738 -0.169 0.000 0.898 160 Q HN 0.732 nan 8.270 nan 0.000 0.426 161 T N 1.385 115.880 114.554 -0.099 0.000 2.652 161 T HA -0.152 4.198 4.350 0.001 0.000 0.267 161 T C 1.844 176.508 174.700 -0.060 0.000 1.039 161 T CA 1.100 63.106 62.100 -0.155 0.000 1.153 161 T CB -0.251 68.535 68.868 -0.137 0.000 0.863 161 T HN 0.185 nan 8.240 nan 0.000 0.428 162 L N 0.630 121.890 121.223 0.061 0.000 2.109 162 L HA 0.049 4.389 4.340 0.001 0.000 0.207 162 L C 3.107 180.019 176.870 0.070 0.000 1.086 162 L CA 0.943 55.846 54.840 0.106 0.000 0.760 162 L CB -0.730 41.437 42.059 0.181 0.000 0.910 162 L HN 0.251 nan 8.230 nan 0.000 0.437 163 A N 0.161 123.013 122.820 0.053 0.000 1.978 163 A HA -0.255 4.065 4.320 0.001 0.000 0.220 163 A C 2.399 179.970 177.584 -0.021 0.000 1.170 163 A CA 1.914 53.957 52.037 0.009 0.000 0.636 163 A CB -0.393 18.616 19.000 0.014 0.000 0.810 163 A HN 0.341 nan 8.150 nan 0.000 0.448 164 K N -1.505 118.881 120.400 -0.024 0.000 2.186 164 K HA -0.126 4.194 4.320 0.001 0.000 0.202 164 K C 1.982 178.582 176.600 -0.000 0.000 1.052 164 K CA 0.960 57.224 56.287 -0.038 0.000 0.965 164 K CB -0.308 32.143 32.500 -0.081 0.000 0.746 164 K HN 0.754 nan 8.250 nan 0.000 0.457 165 H N 0.624 119.645 119.070 -0.082 0.000 2.333 165 H HA -0.012 4.545 4.556 0.001 0.000 0.302 165 H C 1.695 176.991 175.328 -0.054 0.000 1.075 165 H CA 1.269 57.281 56.048 -0.059 0.000 1.348 165 H CB 0.201 29.938 29.762 -0.042 0.000 1.393 165 H HN 0.145 nan 8.280 nan 0.000 0.509 166 L N 0.824 121.997 121.223 -0.083 0.000 2.610 166 L HA -0.040 4.300 4.340 0.001 0.000 0.232 166 L C 0.339 177.114 176.870 -0.158 0.000 1.149 166 L CA 0.465 55.195 54.840 -0.184 0.000 0.872 166 L CB -0.246 41.676 42.059 -0.227 0.000 0.992 166 L HN 0.312 nan 8.230 nan 0.000 0.447 167 D N 1.587 121.920 120.400 -0.110 0.000 2.812 167 D HA -0.220 4.421 4.640 0.001 0.000 0.237 167 D C -0.488 175.763 176.300 -0.082 0.000 1.162 167 D CA 0.607 54.557 54.000 -0.083 0.000 0.740 167 D CB -0.993 39.759 40.800 -0.081 0.000 1.000 167 D HN 0.268 nan 8.370 nan 0.000 0.416 168 I N 1.650 122.174 120.570 -0.076 0.000 2.433 168 I HA 0.377 4.547 4.170 0.001 0.000 0.292 168 I C -1.771 174.325 176.117 -0.034 0.000 1.001 168 I CA -2.065 59.199 61.300 -0.059 0.000 1.119 168 I CB 2.107 40.062 38.000 -0.074 0.000 1.289 168 I HN -0.042 nan 8.210 nan 0.000 0.438 169 P HA 0.217 nan 4.420 nan 0.000 0.271 169 P C -0.914 176.363 177.300 -0.037 0.000 1.220 169 P CA 0.109 63.183 63.100 -0.043 0.000 0.768 169 P CB 1.629 33.296 31.700 -0.055 0.000 0.848 170 I N 1.769 122.312 120.570 -0.045 0.000 2.569 170 I HA 0.623 4.793 4.170 0.001 0.000 0.290 170 I C -1.430 174.658 176.117 -0.049 0.000 1.088 170 I CA -1.100 60.178 61.300 -0.036 0.000 1.047 170 I CB 2.105 40.096 38.000 -0.016 0.000 1.237 170 I HN 0.356 nan 8.210 nan 0.000 0.421 171 A N 7.952 130.746 122.820 -0.042 0.000 2.291 171 A HA 0.733 5.054 4.320 0.001 0.000 0.311 171 A C -1.078 176.517 177.584 0.019 0.000 1.224 171 A CA -0.443 51.572 52.037 -0.036 0.000 0.821 171 A CB 0.708 19.672 19.000 -0.060 0.000 1.172 171 A HN 0.556 nan 8.150 nan 0.000 0.494 172 I N 1.609 122.191 120.570 0.020 0.000 2.440 172 I HA 0.566 4.737 4.170 0.001 0.000 0.294 172 I C 0.830 176.997 176.117 0.085 0.000 0.995 172 I CA 0.573 61.927 61.300 0.090 0.000 1.306 172 I CB 1.808 39.793 38.000 -0.026 0.000 1.407 172 I HN 0.600 nan 8.210 nan 0.000 0.501 173 S N 2.748 118.530 115.700 0.138 0.000 2.806 173 S HA 0.638 5.109 4.470 0.001 0.000 0.306 173 S C -1.887 172.769 174.600 0.094 0.000 1.167 173 S CA -0.574 57.677 58.200 0.084 0.000 0.847 173 S CB 1.487 64.724 63.200 0.063 0.000 1.216 173 S HN 0.616 nan 8.310 nan 0.000 0.532 174 D N 0.308 120.743 120.400 0.058 0.000 2.696 174 D HA 0.635 5.276 4.640 0.001 0.000 0.251 174 D C 0.698 177.014 176.300 0.027 0.000 1.188 174 D CA -0.139 53.888 54.000 0.046 0.000 0.876 174 D CB 1.795 42.616 40.800 0.034 0.000 1.334 174 D HN 0.555 nan 8.370 nan 0.000 0.540 175 A N 2.651 125.479 122.820 0.014 0.000 1.986 175 A HA -0.188 4.132 4.320 0.001 0.000 0.220 175 A C 1.946 179.531 177.584 0.001 0.000 1.171 175 A CA 2.532 54.570 52.037 0.001 0.000 0.640 175 A CB -0.907 18.080 19.000 -0.022 0.000 0.811 175 A HN 0.710 nan 8.150 nan 0.000 0.451 176 T N -3.075 111.479 114.554 0.001 0.000 2.867 176 T HA -0.115 4.235 4.350 0.001 0.000 0.268 176 T C 1.888 176.592 174.700 0.006 0.000 1.057 176 T CA 1.605 63.705 62.100 0.000 0.000 1.136 176 T CB -0.695 68.173 68.868 -0.000 0.000 0.874 176 T HN 0.299 nan 8.240 nan 0.000 0.466 177 S N 1.622 117.329 115.700 0.011 0.000 2.428 177 S HA -0.051 4.420 4.470 0.001 0.000 0.240 177 S C 0.538 175.146 174.600 0.012 0.000 1.036 177 S CA 0.872 59.080 58.200 0.014 0.000 1.009 177 S CB -0.490 62.722 63.200 0.019 0.000 0.803 177 S HN 0.431 nan 8.310 nan 0.000 0.486 178 L N 2.847 124.077 121.223 0.011 0.000 2.589 178 L HA 0.264 4.605 4.340 0.001 0.000 0.244 178 L C 0.982 177.855 176.870 0.005 0.000 1.159 178 L CA -0.315 54.531 54.840 0.010 0.000 1.074 178 L CB -0.590 41.476 42.059 0.012 0.000 1.391 178 L HN 0.113 nan 8.230 nan 0.000 0.423 189 E N 0.387 120.612 120.200 0.041 0.000 2.273 189 E HA -0.270 4.081 4.350 0.001 0.000 0.198 189 E C 1.138 177.762 176.600 0.041 0.000 1.002 189 E CA 2.106 58.533 56.400 0.045 0.000 0.828 189 E CB -0.348 29.379 29.700 0.046 0.000 0.747 189 E HN 0.725 nan 8.360 nan 0.000 0.491 190 N N 1.437 120.159 118.700 0.037 0.000 2.132 190 N HA -0.196 4.545 4.740 0.001 0.000 0.191 190 N C 1.761 177.282 175.510 0.019 0.000 1.015 190 N CA 1.758 54.827 53.050 0.032 0.000 0.864 190 N CB -0.345 38.160 38.487 0.030 0.000 1.006 190 N HN 0.320 nan 8.380 nan 0.000 0.430 191 I N 0.435 121.019 120.570 0.023 0.000 2.127 191 I HA -0.273 3.898 4.170 0.001 0.000 0.241 191 I C 1.822 177.930 176.117 -0.015 0.000 1.075 191 I CA 1.137 62.444 61.300 0.012 0.000 1.334 191 I CB -0.423 37.599 38.000 0.036 0.000 1.040 191 I HN 0.116 nan 8.210 nan 0.000 0.405 192 L N 0.212 121.434 121.223 -0.001 0.000 2.349 192 L HA -0.182 4.159 4.340 0.001 0.000 0.220 192 L C 2.495 179.322 176.870 -0.072 0.000 1.130 192 L CA 1.109 55.934 54.840 -0.026 0.000 0.791 192 L CB -1.021 41.047 42.059 0.016 0.000 0.918 192 L HN 0.339 nan 8.230 nan 0.000 0.444 193 T N -0.725 113.795 114.554 -0.056 0.000 2.777 193 T HA -0.137 4.214 4.350 0.001 0.000 0.266 193 T C 2.008 176.583 174.700 -0.208 0.000 1.040 193 T CA 1.100 63.143 62.100 -0.096 0.000 1.141 193 T CB -0.125 68.745 68.868 0.003 0.000 0.868 193 T HN 0.356 nan 8.240 nan 0.000 0.444 194 R N 0.537 120.957 120.500 -0.133 0.000 2.081 194 R HA 0.027 4.367 4.340 0.001 0.000 0.235 194 R C 2.395 178.571 176.300 -0.206 0.000 1.131 194 R CA 0.869 56.881 56.100 -0.145 0.000 0.960 194 R CB -0.702 29.551 30.300 -0.078 0.000 0.856 194 R HN 0.201 nan 8.270 nan 0.000 0.436 195 L N 1.422 122.537 121.223 -0.180 0.000 2.012 195 L HA -0.174 4.167 4.340 0.001 0.000 0.210 195 L C 1.979 178.688 176.870 -0.269 0.000 1.073 195 L CA 1.695 56.428 54.840 -0.179 0.000 0.748 195 L CB -0.432 41.545 42.059 -0.137 0.000 0.891 195 L HN 0.149 nan 8.230 nan 0.000 0.431 196 L N -1.082 119.909 121.223 -0.388 0.000 2.042 196 L HA -0.263 4.077 4.340 0.001 0.000 0.210 196 L C 2.661 178.976 176.870 -0.926 0.000 1.076 196 L CA 1.777 56.249 54.840 -0.613 0.000 0.749 196 L CB -0.657 40.921 42.059 -0.802 0.000 0.893 196 L HN 0.440 nan 8.230 nan 0.000 0.432 197 Q N -0.102 119.145 119.800 -0.922 0.000 2.170 197 Q HA -0.164 4.177 4.340 0.001 0.000 0.203 197 Q C 2.073 177.878 176.000 -0.326 0.000 0.976 197 Q CA 1.435 56.838 55.803 -0.667 0.000 0.858 197 Q CB -0.004 28.534 28.738 -0.334 0.000 0.907 197 Q HN 0.530 nan 8.270 nan 0.000 0.433 198 A N -0.182 122.478 122.820 -0.266 0.000 2.208 198 A HA 0.007 4.328 4.320 0.001 0.000 0.209 198 A C 1.421 178.927 177.584 -0.130 0.000 1.161 198 A CA 0.868 52.813 52.037 -0.154 0.000 0.782 198 A CB 0.179 19.104 19.000 -0.124 0.000 0.816 198 A HN 0.369 nan 8.150 nan 0.000 0.477 199 S N -1.884 113.714 115.700 -0.171 0.000 2.952 199 S HA 0.324 4.795 4.470 0.001 0.000 0.251 199 S C -0.387 174.172 174.600 -0.069 0.000 1.021 199 S CA 0.268 58.406 58.200 -0.102 0.000 1.067 199 S CB -0.017 63.130 63.200 -0.088 0.000 1.002 199 S HN 0.260 nan 8.310 nan 0.000 0.574 200 D N 0.418 120.771 120.400 -0.078 0.000 2.907 200 D HA -0.186 4.455 4.640 0.001 0.000 0.226 200 D C -0.337 176.094 176.300 0.219 0.000 1.141 200 D CA 1.245 55.296 54.000 0.085 0.000 0.779 200 D CB -2.380 38.477 40.800 0.095 0.000 1.095 200 D HN 0.701 nan 8.370 nan 0.000 0.430 201 W N -1.240 120.064 121.300 0.007 0.000 3.572 201 W HA -0.296 4.364 4.660 0.001 0.000 0.298 201 W C 0.737 177.262 176.519 0.010 0.000 1.113 201 W CA 0.718 58.068 57.345 0.008 0.000 0.657 201 W CB -2.415 27.049 29.460 0.007 0.000 2.150 201 W HN 0.422 nan 8.180 nan 0.000 1.471 202 N N 0.724 119.496 118.700 0.120 0.000 2.402 202 N HA 0.247 4.987 4.740 0.001 0.000 0.259 202 N C 1.105 176.648 175.510 0.056 0.000 1.167 202 N CA 0.204 53.307 53.050 0.087 0.000 0.949 202 N CB 0.774 39.295 38.487 0.055 0.000 1.212 202 N HN -0.040 nan 8.380 nan 0.000 0.493 203 V N 3.366 123.323 119.914 0.072 0.000 2.278 203 V HA -0.305 3.815 4.120 0.001 0.000 0.251 203 V C 2.294 178.411 176.094 0.038 0.000 1.062 203 V CA 1.675 64.007 62.300 0.054 0.000 1.038 203 V CB -0.659 31.201 31.823 0.061 0.000 0.646 203 V HN 0.701 nan 8.190 nan 0.000 0.447 204 Q N 0.241 120.065 119.800 0.039 0.000 2.002 204 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 204 Q C 2.287 178.308 176.000 0.036 0.000 0.988 204 Q CA 1.847 57.672 55.803 0.036 0.000 0.843 204 Q CB -0.482 28.276 28.738 0.033 0.000 0.908 204 Q HN 0.603 nan 8.270 nan 0.000 0.420 205 K N -0.354 120.063 120.400 0.028 0.000 2.097 205 K HA -0.057 4.264 4.320 0.001 0.000 0.206 205 K C 1.986 178.597 176.600 0.018 0.000 1.049 205 K CA 1.066 57.367 56.287 0.024 0.000 0.933 205 K CB -0.206 32.299 32.500 0.009 0.000 0.717 205 K HN 0.199 nan 8.250 nan 0.000 0.442 206 A N 1.440 124.260 122.820 -0.001 0.000 1.933 206 A HA -0.202 4.118 4.320 0.001 0.000 0.218 206 A C 1.866 179.452 177.584 0.003 0.000 1.175 206 A CA 1.274 53.297 52.037 -0.023 0.000 0.628 206 A CB -0.342 18.629 19.000 -0.047 0.000 0.814 206 A HN 0.319 nan 8.150 nan 0.000 0.444 207 Q N -0.941 118.875 119.800 0.027 0.000 2.482 207 Q HA 0.018 4.358 4.340 0.001 0.000 0.209 207 Q C 0.704 176.747 176.000 0.072 0.000 0.961 207 Q CA 0.542 56.373 55.803 0.045 0.000 0.945 207 Q CB 0.191 28.956 28.738 0.045 0.000 1.012 207 Q HN 0.341 nan 8.270 nan 0.000 0.515 208 K N -0.386 120.070 120.400 0.094 0.000 2.387 208 K HA 0.199 4.519 4.320 0.001 0.000 0.203 208 K C 0.466 177.210 176.600 0.239 0.000 1.030 208 K CA 0.063 56.461 56.287 0.184 0.000 1.099 208 K CB 1.192 33.807 32.500 0.191 0.000 0.863 208 K HN 0.123 nan 8.250 nan 0.000 0.529 209 G N 0.694 109.561 108.800 0.112 0.000 2.510 209 G HA2 0.555 4.515 3.960 0.001 0.000 0.280 209 G HA3 0.555 4.515 3.960 0.001 0.000 0.280 209 G C -0.305 174.609 174.900 0.023 0.000 1.386 209 G CA -0.580 44.563 45.100 0.073 0.000 1.047 209 G HN 0.049 nan 8.290 nan 0.000 0.527 210 I N -0.619 119.937 120.570 -0.023 0.000 2.569 210 I HA 0.359 4.530 4.170 0.001 0.000 0.296 210 I C -0.799 175.225 176.117 -0.156 0.000 1.028 210 I CA -0.855 60.397 61.300 -0.081 0.000 1.082 210 I CB 2.475 40.496 38.000 0.036 0.000 1.264 210 I HN 0.003 nan 8.210 nan 0.000 0.429 211 V N 6.035 125.753 119.914 -0.327 0.000 2.350 211 V HA 0.297 4.418 4.120 0.001 0.000 0.285 211 V C -0.793 175.216 176.094 -0.142 0.000 1.014 211 V CA -0.510 61.587 62.300 -0.337 0.000 0.831 211 V CB 1.470 32.822 31.823 -0.784 0.000 1.000 211 V HN 0.425 nan 8.190 nan 0.000 0.433 212 F N 6.580 126.459 119.950 -0.118 0.000 2.391 212 F HA 0.590 5.117 4.527 0.001 0.000 0.359 212 F C -0.157 175.636 175.800 -0.012 0.000 1.122 212 F CA -0.626 57.348 58.000 -0.042 0.000 1.120 212 F CB 0.795 39.778 39.000 -0.030 0.000 1.142 212 F HN 0.248 nan 8.300 nan 0.000 0.483 213 I N 5.610 126.030 120.570 -0.251 0.000 2.328 213 I HA 0.183 4.354 4.170 0.001 0.000 0.287 213 I C -0.157 175.841 176.117 -0.198 0.000 1.012 213 I CA -0.580 60.660 61.300 -0.100 0.000 1.195 213 I CB 0.712 38.690 38.000 -0.038 0.000 1.350 213 I HN 0.480 nan 8.210 nan 0.000 0.464 214 D N 5.641 126.058 120.400 0.028 0.000 2.225 214 D HA 0.201 4.841 4.640 0.001 0.000 0.249 214 D C 0.415 176.719 176.300 0.007 0.000 1.052 214 D CA 0.201 54.252 54.000 0.084 0.000 0.909 214 D CB 1.200 42.153 40.800 0.256 0.000 1.186 214 D HN 0.550 nan 8.370 nan 0.000 0.431 215 E N 1.072 121.255 120.200 -0.028 0.000 2.637 215 E HA -0.269 4.082 4.350 0.001 0.000 0.265 215 E C 1.115 177.632 176.600 -0.138 0.000 1.073 215 E CA -0.035 56.311 56.400 -0.090 0.000 0.778 215 E CB -1.385 28.286 29.700 -0.048 0.000 1.362 215 E HN 0.417 nan 8.360 nan 0.000 0.413 216 I N 1.932 122.419 120.570 -0.138 0.000 2.479 216 I HA -0.275 3.896 4.170 0.001 0.000 0.258 216 I C 2.037 178.035 176.117 -0.199 0.000 1.165 216 I CA 2.440 63.673 61.300 -0.111 0.000 1.422 216 I CB -0.069 37.909 38.000 -0.037 0.000 1.087 216 I HN 0.301 nan 8.210 nan 0.000 0.441 217 D N -0.305 119.814 120.400 -0.468 0.000 2.264 217 D HA -0.201 4.440 4.640 0.001 0.000 0.208 217 D C 1.503 177.698 176.300 -0.175 0.000 0.966 217 D CA 0.768 54.401 54.000 -0.612 0.000 0.864 217 D CB -0.568 39.480 40.800 -1.253 0.000 0.933 217 D HN 0.241 nan 8.370 nan 0.000 0.499 218 K N 0.629 120.947 120.400 -0.136 0.000 2.574 218 K HA 0.138 4.458 4.320 0.001 0.000 0.193 218 K C 1.194 177.773 176.600 -0.035 0.000 1.035 218 K CA 0.121 56.370 56.287 -0.063 0.000 0.982 218 K CB -0.044 32.425 32.500 -0.051 0.000 0.795 218 K HN 0.594 nan 8.250 nan 0.000 0.491 235 E N 0.812 121.013 120.200 0.002 0.000 2.409 235 E HA -0.022 4.328 4.350 0.001 0.000 0.198 235 E C 2.029 178.631 176.600 0.004 0.000 1.024 235 E CA 1.475 57.878 56.400 0.005 0.000 0.861 235 E CB -0.365 29.337 29.700 0.004 0.000 0.788 235 E HN 0.454 nan 8.360 nan 0.000 0.521 236 G N 0.106 108.907 108.800 0.002 0.000 2.437 236 G HA2 -0.111 3.850 3.960 0.001 0.000 0.212 236 G HA3 -0.111 3.850 3.960 0.001 0.000 0.212 236 G C 1.719 176.620 174.900 0.002 0.000 1.174 236 G CA 0.451 45.552 45.100 0.001 0.000 0.811 236 G HN 0.179 nan 8.290 nan 0.000 0.537 237 V N 1.073 120.988 119.914 0.003 0.000 2.278 237 V HA -0.343 3.777 4.120 0.001 0.000 0.251 237 V C 2.878 178.974 176.094 0.003 0.000 1.062 237 V CA 2.406 64.709 62.300 0.005 0.000 1.038 237 V CB -0.856 30.970 31.823 0.005 0.000 0.646 237 V HN 0.414 nan 8.190 nan 0.000 0.447 238 Q N -0.358 119.444 119.800 0.004 0.000 1.998 238 Q HA -0.340 4.000 4.340 0.001 0.000 0.209 238 Q C 2.414 178.409 176.000 -0.009 0.000 1.002 238 Q CA 2.470 58.274 55.803 0.002 0.000 0.858 238 Q CB -0.360 28.384 28.738 0.010 0.000 0.932 238 Q HN 0.713 nan 8.270 nan 0.000 0.416 239 Q N -0.091 119.704 119.800 -0.008 0.000 2.112 239 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 239 Q C 2.104 178.093 176.000 -0.018 0.000 0.987 239 Q CA 1.349 57.143 55.803 -0.015 0.000 0.858 239 Q CB -0.312 28.419 28.738 -0.010 0.000 0.905 239 Q HN 0.418 nan 8.270 nan 0.000 0.420 240 A N 0.657 123.472 122.820 -0.009 0.000 1.978 240 A HA -0.174 4.147 4.320 0.001 0.000 0.220 240 A C 2.000 179.580 177.584 -0.006 0.000 1.170 240 A CA 1.206 53.241 52.037 -0.004 0.000 0.636 240 A CB -0.390 18.612 19.000 0.004 0.000 0.810 240 A HN 0.340 nan 8.150 nan 0.000 0.448 241 L N -1.256 119.960 121.223 -0.011 0.000 2.127 241 L HA 0.090 4.431 4.340 0.001 0.000 0.203 241 L C 2.130 178.956 176.870 -0.074 0.000 1.080 241 L CA 1.458 56.289 54.840 -0.016 0.000 0.768 241 L CB -0.506 41.553 42.059 -0.000 0.000 0.924 241 L HN 0.300 nan 8.230 nan 0.000 0.444 242 L N 0.326 121.504 121.223 -0.075 0.000 2.051 242 L HA -0.298 4.042 4.340 0.001 0.000 0.214 242 L C 2.546 179.340 176.870 -0.126 0.000 1.076 242 L CA 2.217 56.992 54.840 -0.107 0.000 0.758 242 L CB -0.808 41.211 42.059 -0.068 0.000 0.890 242 L HN 0.407 nan 8.230 nan 0.000 0.433 243 K N -0.494 119.856 120.400 -0.084 0.000 2.063 243 K HA -0.199 4.122 4.320 0.001 0.000 0.208 243 K C 2.072 178.613 176.600 -0.097 0.000 1.048 243 K CA 2.151 58.395 56.287 -0.071 0.000 0.928 243 K CB -0.244 32.234 32.500 -0.036 0.000 0.713 243 K HN 0.492 nan 8.250 nan 0.000 0.442 244 I N 0.449 120.955 120.570 -0.106 0.000 2.286 244 I HA -0.215 3.955 4.170 0.001 0.000 0.245 244 I C 2.150 178.026 176.117 -0.401 0.000 1.104 244 I CA 0.604 61.840 61.300 -0.107 0.000 1.397 244 I CB -0.070 37.951 38.000 0.035 0.000 1.072 244 I HN -0.022 nan 8.210 nan 0.000 0.417 245 V N 0.662 120.165 119.914 -0.685 0.000 2.295 245 V HA -0.266 3.854 4.120 0.001 0.000 0.246 245 V C 2.478 178.218 176.094 -0.590 0.000 1.049 245 V CA 1.987 63.568 62.300 -1.199 0.000 1.024 245 V CB -0.676 30.684 31.823 -0.772 0.000 0.648 245 V HN 0.366 nan 8.190 nan 0.000 0.447 246 E N 0.675 120.681 120.200 -0.324 0.000 2.160 246 E HA 0.057 4.408 4.350 0.001 0.000 0.195 246 E C 0.976 177.494 176.600 -0.137 0.000 0.991 246 E CA 0.918 57.209 56.400 -0.182 0.000 0.810 246 E CB -0.238 29.389 29.700 -0.122 0.000 0.742 246 E HN 0.707 nan 8.360 nan 0.000 0.466 247 G N -0.568 108.149 108.800 -0.138 0.000 3.444 247 G HA2 0.130 4.091 3.960 0.001 0.000 0.685 247 G HA3 0.130 4.091 3.960 0.001 0.000 0.685 247 G C -0.319 174.564 174.900 -0.028 0.000 1.145 247 G CA -0.090 44.978 45.100 -0.055 0.000 0.973 247 G HN 0.679 nan 8.290 nan 0.000 0.525 248 S N 1.725 117.424 115.700 -0.002 0.000 2.752 248 S HA 0.859 5.329 4.470 0.001 0.000 0.284 248 S C -0.856 173.757 174.600 0.023 0.000 1.189 248 S CA -1.274 56.928 58.200 0.005 0.000 0.835 248 S CB 1.943 65.141 63.200 -0.003 0.000 1.192 248 S HN 1.158 nan 8.310 nan 0.000 0.506 249 L N 1.786 123.022 121.223 0.021 0.000 2.295 249 L HA 0.737 5.077 4.340 0.001 0.000 0.285 249 L C -0.653 176.235 176.870 0.031 0.000 1.035 249 L CA -0.501 54.356 54.840 0.028 0.000 0.806 249 L CB 1.260 43.333 42.059 0.023 0.000 1.214 249 L HN 0.708 nan 8.230 nan 0.000 0.426 250 V N 3.821 123.759 119.914 0.040 0.000 3.001 250 V HA 0.600 4.721 4.120 0.001 0.000 0.314 250 V C -0.194 175.928 176.094 0.047 0.000 1.099 250 V CA -0.918 61.407 62.300 0.042 0.000 0.989 250 V CB 2.691 34.544 31.823 0.050 0.000 1.040 250 V HN 0.781 nan 8.190 nan 0.000 0.434 268 I N 2.384 122.989 120.570 0.058 0.000 2.569 268 I HA 0.500 4.671 4.170 0.001 0.000 0.296 268 I C -1.640 174.507 176.117 0.051 0.000 1.028 268 I CA -0.385 60.947 61.300 0.054 0.000 1.082 268 I CB 1.957 39.988 38.000 0.051 0.000 1.264 268 I HN 0.627 nan 8.210 nan 0.000 0.429 269 D N 4.409 124.839 120.400 0.050 0.000 2.392 269 D HA 0.209 4.849 4.640 0.001 0.000 0.228 269 D C 0.358 176.699 176.300 0.069 0.000 1.074 269 D CA -0.081 53.950 54.000 0.051 0.000 0.838 269 D CB 1.420 42.244 40.800 0.040 0.000 1.067 269 D HN 0.674 nan 8.370 nan 0.000 0.511 270 T N 0.089 114.697 114.554 0.090 0.000 3.235 270 T HA 0.074 4.424 4.350 0.001 0.000 0.251 270 T C 1.392 176.188 174.700 0.159 0.000 1.060 270 T CA -0.135 62.057 62.100 0.153 0.000 0.949 270 T CB 0.053 69.052 68.868 0.219 0.000 1.020 270 T HN 0.088 nan 8.240 nan 0.000 0.564 271 S N 2.042 117.798 115.700 0.093 0.000 2.368 271 S HA -0.061 4.409 4.470 0.001 0.000 0.224 271 S C 1.330 175.988 174.600 0.098 0.000 1.029 271 S CA 1.043 59.285 58.200 0.071 0.000 0.988 271 S CB -0.173 63.048 63.200 0.036 0.000 0.838 271 S HN 0.600 nan 8.310 nan 0.000 0.462 272 D N 0.586 121.045 120.400 0.098 0.000 2.342 272 D HA 0.262 4.903 4.640 0.001 0.000 0.221 272 D C 0.021 176.424 176.300 0.172 0.000 1.101 272 D CA 0.031 54.095 54.000 0.106 0.000 0.837 272 D CB 0.109 40.930 40.800 0.034 0.000 0.938 272 D HN 0.353 nan 8.370 nan 0.000 0.508 273 I N 1.553 122.230 120.570 0.179 0.000 2.441 273 I HA 0.009 4.180 4.170 0.001 0.000 0.287 273 I C 0.173 176.314 176.117 0.040 0.000 1.049 273 I CA -0.690 60.656 61.300 0.078 0.000 1.381 273 I CB 1.071 39.076 38.000 0.007 0.000 1.409 273 I HN -0.185 nan 8.210 nan 0.000 0.523 274 L N 8.284 129.381 121.223 -0.212 0.000 2.315 274 L HA 0.353 4.693 4.340 0.001 0.000 0.283 274 L C -0.953 175.762 176.870 -0.259 0.000 1.089 274 L CA 0.469 55.087 54.840 -0.371 0.000 0.833 274 L CB -0.071 41.597 42.059 -0.653 0.000 1.170 274 L HN 0.194 nan 8.230 nan 0.000 0.442 275 F N 6.073 125.940 119.950 -0.137 0.000 2.408 275 F HA 0.540 5.067 4.527 0.001 0.000 0.344 275 F C 0.207 175.956 175.800 -0.085 0.000 1.112 275 F CA -0.347 57.603 58.000 -0.083 0.000 1.096 275 F CB 1.075 40.032 39.000 -0.071 0.000 1.129 275 F HN 0.264 nan 8.300 nan 0.000 0.486 276 I N 3.480 124.042 120.570 -0.012 0.000 2.468 276 I HA 0.318 4.488 4.170 0.001 0.000 0.285 276 I C -1.149 174.754 176.117 -0.357 0.000 1.039 276 I CA -0.353 60.885 61.300 -0.104 0.000 1.074 276 I CB 1.481 39.468 38.000 -0.022 0.000 1.228 276 I HN 0.468 nan 8.210 nan 0.000 0.436 277 C N 5.052 124.210 119.300 -0.236 0.000 2.376 277 C HA 0.935 5.395 4.460 0.001 0.000 0.335 277 C C 0.546 175.385 174.990 -0.252 0.000 1.229 277 C CA -0.233 58.630 59.018 -0.257 0.000 1.867 277 C CB 0.977 28.677 27.740 -0.066 0.000 2.319 277 C HN 0.860 nan 8.230 nan 0.000 0.515 278 A N 1.843 124.508 122.820 -0.258 0.000 2.515 278 A HA 1.044 5.365 4.320 0.001 0.000 0.296 278 A C -0.396 177.198 177.584 0.016 0.000 1.094 278 A CA 0.054 52.047 52.037 -0.074 0.000 0.718 278 A CB 1.679 20.650 19.000 -0.049 0.000 1.307 278 A HN 1.631 nan 8.150 nan 0.000 0.408 279 G N -1.919 106.948 108.800 0.112 0.000 2.368 279 G HA2 0.637 4.597 3.960 0.001 0.000 0.293 279 G HA3 0.637 4.597 3.960 0.001 0.000 0.293 279 G C 0.114 175.095 174.900 0.136 0.000 1.467 279 G CA 0.189 45.280 45.100 -0.015 0.000 0.804 279 G HN 1.680 nan 8.290 nan 0.000 0.535 280 A N -0.749 122.084 122.820 0.023 0.000 2.044 280 A HA 0.556 4.876 4.320 0.001 0.000 0.213 280 A C 1.003 178.711 177.584 0.207 0.000 1.169 280 A CA 0.873 52.975 52.037 0.108 0.000 0.724 280 A CB -0.561 18.468 19.000 0.048 0.000 0.840 280 A HN 1.521 nan 8.150 nan 0.000 0.463 281 F N 0.787 120.679 119.950 -0.097 0.000 3.004 281 F HA -0.262 4.265 4.527 0.001 0.000 0.264 281 F C 0.731 176.568 175.800 0.061 0.000 0.979 281 F CA 0.499 58.366 58.000 -0.221 0.000 0.896 281 F CB -2.179 36.465 39.000 -0.592 0.000 0.813 281 F HN 0.341 nan 8.300 nan 0.000 0.804 282 D N 0.310 120.849 120.400 0.232 0.000 2.170 282 D HA -0.236 4.404 4.640 0.001 0.000 0.193 282 D C 2.232 178.674 176.300 0.237 0.000 1.004 282 D CA 1.821 55.933 54.000 0.185 0.000 0.860 282 D CB -0.331 40.539 40.800 0.116 0.000 0.931 282 D HN 0.617 nan 8.370 nan 0.000 0.448 283 G N 0.926 109.962 108.800 0.393 0.000 2.394 283 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 283 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 283 G C 1.643 176.759 174.900 0.360 0.000 1.165 283 G CA 0.505 45.785 45.100 0.301 0.000 0.784 283 G HN 0.249 nan 8.290 nan 0.000 0.535 284 L N 1.655 123.235 121.223 0.596 0.000 2.123 284 L HA -0.190 4.151 4.340 0.001 0.000 0.217 284 L C 2.981 179.931 176.870 0.133 0.000 1.081 284 L CA 2.200 57.228 54.840 0.312 0.000 0.772 284 L CB -0.728 41.348 42.059 0.028 0.000 0.890 284 L HN 0.277 nan 8.230 nan 0.000 0.437 285 A N -0.812 122.076 122.820 0.113 0.000 1.869 285 A HA -0.290 4.030 4.320 0.001 0.000 0.218 285 A C 2.138 179.751 177.584 0.049 0.000 1.203 285 A CA 2.131 54.206 52.037 0.063 0.000 0.638 285 A CB -0.818 18.220 19.000 0.063 0.000 0.831 285 A HN 0.540 nan 8.150 nan 0.000 0.450 286 E N -0.052 120.181 120.200 0.055 0.000 2.077 286 E HA -0.106 4.244 4.350 0.001 0.000 0.193 286 E C 1.829 178.443 176.600 0.023 0.000 0.989 286 E CA 1.073 57.492 56.400 0.031 0.000 0.800 286 E CB -0.425 29.291 29.700 0.025 0.000 0.746 286 E HN 0.700 nan 8.360 nan 0.000 0.452 287 I N 0.526 121.121 120.570 0.042 0.000 2.248 287 I HA -0.247 3.923 4.170 0.001 0.000 0.248 287 I C 1.565 177.681 176.117 -0.003 0.000 1.107 287 I CA 1.106 62.419 61.300 0.022 0.000 1.373 287 I CB -0.307 37.731 38.000 0.062 0.000 1.055 287 I HN 0.092 nan 8.210 nan 0.000 0.418 288 I N 0.485 121.057 120.570 0.005 0.000 3.680 288 I HA -0.051 4.120 4.170 0.001 0.000 0.306 288 I C 1.205 177.318 176.117 -0.006 0.000 1.260 288 I CA 0.526 61.820 61.300 -0.010 0.000 1.201 288 I CB -0.203 37.791 38.000 -0.010 0.000 1.009 288 I HN 0.084 nan 8.210 nan 0.000 0.467 289 K N 1.708 122.105 120.400 -0.005 0.000 3.320 289 K HA 0.201 4.522 4.320 0.001 0.000 0.194 289 K C 0.040 176.632 176.600 -0.013 0.000 1.085 289 K CA 0.079 56.361 56.287 -0.008 0.000 0.901 289 K CB 0.668 33.166 32.500 -0.004 0.000 0.765 289 K HN 0.235 nan 8.250 nan 0.000 0.480 290 K N -0.292 120.098 120.400 -0.017 0.000 2.830 290 K HA 0.230 4.551 4.320 0.001 0.000 0.248 290 K C -0.311 176.276 176.600 -0.021 0.000 2.020 290 K CA -0.300 55.975 56.287 -0.020 0.000 1.136 290 K CB 0.640 33.127 32.500 -0.021 0.000 2.323 290 K HN -0.063 nan 8.250 nan 0.000 0.385 291 R N 2.503 122.985 120.500 -0.031 0.000 4.231 291 R HA 0.203 4.543 4.340 0.001 0.000 0.250 291 R C -0.982 175.298 176.300 -0.033 0.000 1.600 291 R CA -0.078 56.003 56.100 -0.031 0.000 1.523 291 R CB 0.806 31.079 30.300 -0.045 0.000 1.422 291 R HN 0.357 nan 8.270 nan 0.000 0.759 292 T N -3.250 111.292 114.554 -0.019 0.000 2.903 292 T HA 0.325 4.676 4.350 0.001 0.000 0.299 292 T C 0.502 175.201 174.700 -0.002 0.000 1.093 292 T CA -0.791 61.302 62.100 -0.012 0.000 1.002 292 T CB 1.939 70.797 68.868 -0.017 0.000 1.127 292 T HN -0.020 nan 8.240 nan 0.000 0.488 293 T N 1.463 116.020 114.554 0.005 0.000 2.589 293 T HA 0.078 4.428 4.350 0.001 0.000 0.342 293 T C 0.813 175.516 174.700 0.004 0.000 1.044 293 T CA 0.247 62.351 62.100 0.007 0.000 1.020 293 T CB -0.274 68.600 68.868 0.011 0.000 1.070 293 T HN 0.981 nan 8.240 nan 0.000 0.524 294 Q N 0.644 120.446 119.800 0.005 0.000 2.435 294 Q HA -0.293 4.048 4.340 0.001 0.000 0.286 294 Q C 0.452 176.452 176.000 0.001 0.000 1.229 294 Q CA 0.140 55.945 55.803 0.003 0.000 0.884 294 Q CB -1.139 27.601 28.738 0.003 0.000 1.245 294 Q HN 0.770 nan 8.270 nan 0.000 0.488 295 N N -0.755 117.946 118.700 0.001 0.000 2.221 295 N HA 0.160 4.900 4.740 0.001 0.000 0.239 295 N C 0.262 175.770 175.510 -0.003 0.000 1.328 295 N CA 0.661 53.710 53.050 -0.002 0.000 0.878 295 N CB 0.322 38.809 38.487 -0.001 0.000 1.083 295 N HN 0.358 nan 8.380 nan 0.000 0.471 296 V N -4.234 115.676 119.914 -0.006 0.000 2.623 296 V HA 0.371 4.491 4.120 0.001 0.000 0.304 296 V C 0.666 176.759 176.094 -0.001 0.000 1.054 296 V CA -0.878 61.419 62.300 -0.005 0.000 0.882 296 V CB 1.167 32.981 31.823 -0.016 0.000 1.002 296 V HN 0.623 nan 8.190 nan 0.000 0.424 297 L N 3.278 124.507 121.223 0.009 0.000 2.408 297 L HA 0.449 4.790 4.340 0.001 0.000 0.215 297 L C 1.837 178.727 176.870 0.033 0.000 1.081 297 L CA 1.060 55.911 54.840 0.018 0.000 0.840 297 L CB -0.053 42.018 42.059 0.020 0.000 1.002 297 L HN 0.911 nan 8.230 nan 0.000 0.468 298 G N -0.515 108.307 108.800 0.037 0.000 2.611 298 G HA2 0.057 4.018 3.960 0.001 0.000 0.273 298 G HA3 0.057 4.018 3.960 0.001 0.000 0.273 298 G C -0.874 174.083 174.900 0.095 0.000 1.305 298 G CA -0.411 44.733 45.100 0.073 0.000 1.010 298 G HN -0.039 nan 8.290 nan 0.000 0.509 299 F N 1.115 121.066 119.950 0.002 0.000 2.471 299 F HA 0.409 4.936 4.527 0.001 0.000 0.365 299 F C 0.529 176.330 175.800 0.002 0.000 1.095 299 F CA -0.479 57.522 58.000 0.002 0.000 1.174 299 F CB 0.449 39.450 39.000 0.002 0.000 1.105 299 F HN 0.234 nan 8.300 nan 0.000 0.535 300 T N 6.327 120.522 114.554 -0.598 0.000 2.799 300 T HA 0.106 4.456 4.350 0.001 0.000 0.286 300 T C 0.893 175.165 174.700 -0.714 0.000 0.973 300 T CA -0.464 61.370 62.100 -0.444 0.000 1.035 300 T CB 1.706 70.411 68.868 -0.271 0.000 0.932 300 T HN 0.810 nan 8.240 nan 0.000 0.469 301 Q N 1.528 121.123 119.800 -0.342 0.000 2.187 301 Q HA -0.009 4.331 4.340 0.001 0.000 0.199 301 Q C 0.450 176.365 176.000 -0.140 0.000 0.957 301 Q CA 0.995 56.684 55.803 -0.191 0.000 0.857 301 Q CB 0.332 29.083 28.738 0.022 0.000 0.929 301 Q HN 0.899 nan 8.270 nan 0.000 0.453 302 E N -1.837 118.287 120.200 -0.127 0.000 2.421 302 E HA 0.259 4.610 4.350 0.001 0.000 0.276 302 E C -1.399 175.162 176.600 -0.065 0.000 1.154 302 E CA -1.046 55.306 56.400 -0.080 0.000 0.883 302 E CB 0.212 29.890 29.700 -0.036 0.000 1.429 302 E HN -0.230 nan 8.360 nan 0.000 0.436 303 K N 0.716 121.091 120.400 -0.043 0.000 2.518 303 K HA 0.091 4.412 4.320 0.001 0.000 0.276 303 K C 0.068 176.654 176.600 -0.023 0.000 0.974 303 K CA 0.630 56.899 56.287 -0.030 0.000 0.986 303 K CB 0.005 32.495 32.500 -0.017 0.000 0.901 303 K HN 0.402 nan 8.250 nan 0.000 0.497 304 M N 1.408 120.998 119.600 -0.017 0.000 2.252 304 M HA -0.027 4.454 4.480 0.001 0.000 0.329 304 M C 0.377 176.676 176.300 -0.001 0.000 1.101 304 M CA 0.232 55.527 55.300 -0.009 0.000 1.117 304 M CB 0.361 32.960 32.600 -0.002 0.000 1.563 304 M HN 0.691 nan 8.290 nan 0.000 0.445 305 S N 1.882 117.582 115.700 0.000 0.000 2.565 305 S HA 0.220 4.691 4.470 0.001 0.000 0.274 305 S C 0.654 175.261 174.600 0.011 0.000 1.309 305 S CA -0.882 57.321 58.200 0.005 0.000 1.043 305 S CB 1.130 64.332 63.200 0.004 0.000 0.939 305 S HN 0.713 nan 8.310 nan 0.000 0.504 306 K N 1.226 121.635 120.400 0.015 0.000 2.362 306 K HA -0.184 4.136 4.320 0.001 0.000 0.202 306 K C 1.901 178.515 176.600 0.024 0.000 1.045 306 K CA 1.319 57.620 56.287 0.022 0.000 0.936 306 K CB -0.176 32.338 32.500 0.023 0.000 0.747 306 K HN 0.708 nan 8.250 nan 0.000 0.467 307 K N 1.443 121.853 120.400 0.017 0.000 2.062 307 K HA -0.175 4.145 4.320 0.001 0.000 0.205 307 K C 1.989 178.597 176.600 0.014 0.000 1.051 307 K CA 1.375 57.670 56.287 0.014 0.000 0.941 307 K CB 0.149 32.651 32.500 0.005 0.000 0.719 307 K HN 0.126 nan 8.250 nan 0.000 0.440 308 E N 0.167 120.374 120.200 0.011 0.000 2.190 308 E HA -0.144 4.207 4.350 0.001 0.000 0.191 308 E C 1.807 178.422 176.600 0.025 0.000 0.978 308 E CA 0.236 56.642 56.400 0.010 0.000 0.839 308 E CB 0.208 29.910 29.700 0.002 0.000 0.787 308 E HN 0.323 nan 8.360 nan 0.000 0.473 309 Q N 0.204 120.020 119.800 0.026 0.000 2.500 309 Q HA -0.131 4.209 4.340 0.001 0.000 0.213 309 Q C 0.994 177.023 176.000 0.049 0.000 0.974 309 Q CA 0.963 56.785 55.803 0.033 0.000 0.918 309 Q CB 0.275 29.030 28.738 0.029 0.000 0.980 309 Q HN 0.282 nan 8.270 nan 0.000 0.505 310 E N -1.888 118.349 120.200 0.062 0.000 2.485 310 E HA 0.142 4.492 4.350 0.001 0.000 0.213 310 E C 1.070 177.778 176.600 0.180 0.000 0.923 310 E CA 0.414 56.870 56.400 0.093 0.000 1.054 310 E CB 0.623 30.373 29.700 0.083 0.000 1.077 310 E HN 0.337 nan 8.360 nan 0.000 0.509 311 A N 0.704 123.596 122.820 0.121 0.000 2.095 311 A HA 0.032 4.353 4.320 0.001 0.000 0.212 311 A C 1.914 179.584 177.584 0.145 0.000 1.162 311 A CA 0.188 52.279 52.037 0.089 0.000 0.753 311 A CB -0.021 18.955 19.000 -0.040 0.000 0.840 311 A HN 0.180 nan 8.150 nan 0.000 0.468 312 I N -0.039 120.593 120.570 0.102 0.000 2.617 312 I HA -0.083 4.087 4.170 0.001 0.000 0.256 312 I C 1.957 178.119 176.117 0.076 0.000 1.167 312 I CA 0.836 62.177 61.300 0.069 0.000 1.469 312 I CB -0.229 37.792 38.000 0.034 0.000 1.098 312 I HN 0.310 nan 8.210 nan 0.000 0.436 313 L N -0.266 121.006 121.223 0.082 0.000 2.013 313 L HA -0.278 4.062 4.340 0.001 0.000 0.212 313 L C 2.133 178.976 176.870 -0.044 0.000 1.073 313 L CA 1.507 56.333 54.840 -0.024 0.000 0.753 313 L CB -1.308 40.693 42.059 -0.097 0.000 0.890 313 L HN 0.299 nan 8.230 nan 0.000 0.432 314 H N -0.303 118.744 119.070 -0.038 0.000 2.561 314 H HA -0.065 4.492 4.556 0.001 0.000 0.289 314 H C 0.623 175.933 175.328 -0.030 0.000 1.054 314 H CA 0.592 56.621 56.048 -0.032 0.000 1.210 314 H CB -0.045 29.705 29.762 -0.020 0.000 1.353 314 H HN 0.134 nan 8.280 nan 0.000 0.601 315 L N 0.156 121.418 121.223 0.064 0.000 3.168 315 L HA 0.228 4.569 4.340 0.001 0.000 0.277 315 L C 0.342 177.208 176.870 -0.006 0.000 1.245 315 L CA -0.155 54.702 54.840 0.029 0.000 1.035 315 L CB -0.311 41.766 42.059 0.031 0.000 1.399 315 L HN 0.057 nan 8.230 nan 0.000 0.580 316 V N 1.256 121.147 119.914 -0.038 0.000 2.686 316 V HA 0.299 4.419 4.120 0.001 0.000 0.295 316 V C 0.095 176.156 176.094 -0.054 0.000 1.055 316 V CA 0.030 62.291 62.300 -0.066 0.000 1.050 316 V CB 1.609 33.353 31.823 -0.133 0.000 0.984 316 V HN 0.494 nan 8.190 nan 0.000 0.482 317 Q N 3.077 122.855 119.800 -0.037 0.000 2.445 317 Q HA 0.344 4.685 4.340 0.001 0.000 0.281 317 Q C 0.895 176.891 176.000 -0.007 0.000 1.101 317 Q CA -0.541 55.254 55.803 -0.014 0.000 0.833 317 Q CB 2.011 30.760 28.738 0.017 0.000 1.416 317 Q HN 0.767 nan 8.270 nan 0.000 0.451 318 T N -0.103 114.456 114.554 0.007 0.000 2.685 318 T HA -0.249 4.101 4.350 0.001 0.000 0.268 318 T C 1.418 176.169 174.700 0.086 0.000 1.034 318 T CA 1.828 63.940 62.100 0.019 0.000 1.149 318 T CB -0.352 68.523 68.868 0.012 0.000 0.860 318 T HN 0.545 nan 8.240 nan 0.000 0.449 319 H N 0.381 119.442 119.070 -0.014 0.000 2.518 319 H HA -0.099 4.457 4.556 0.001 0.000 0.292 319 H C 1.633 176.967 175.328 0.011 0.000 1.068 319 H CA 0.756 56.804 56.048 0.000 0.000 1.275 319 H CB 0.183 29.945 29.762 0.000 0.000 1.375 319 H HN 0.349 nan 8.280 nan 0.000 0.563 320 D N 0.464 120.885 120.400 0.035 0.000 2.123 320 D HA -0.123 4.518 4.640 0.001 0.000 0.200 320 D C 2.253 178.572 176.300 0.031 0.000 0.976 320 D CA 0.315 54.299 54.000 -0.026 0.000 0.831 320 D CB 0.136 40.909 40.800 -0.046 0.000 0.974 320 D HN 0.333 nan 8.370 nan 0.000 0.469 321 L N 1.140 122.370 121.223 0.011 0.000 2.191 321 L HA -0.092 4.249 4.340 0.001 0.000 0.212 321 L C 2.479 179.444 176.870 0.158 0.000 1.103 321 L CA 0.781 55.647 54.840 0.043 0.000 0.769 321 L CB -1.192 40.848 42.059 -0.032 0.000 0.908 321 L HN -0.048 nan 8.230 nan 0.000 0.438 322 V N -0.418 119.576 119.914 0.133 0.000 2.229 322 V HA -0.251 3.870 4.120 0.001 0.000 0.243 322 V C 2.562 178.736 176.094 0.133 0.000 1.042 322 V CA 2.087 64.474 62.300 0.145 0.000 1.000 322 V CB -1.039 30.896 31.823 0.188 0.000 0.637 322 V HN 0.377 nan 8.190 nan 0.000 0.446 323 T N -0.743 113.865 114.554 0.089 0.000 2.721 323 T HA -0.313 4.037 4.350 0.001 0.000 0.268 323 T C 1.739 176.483 174.700 0.073 0.000 1.038 323 T CA 2.366 64.488 62.100 0.036 0.000 1.145 323 T CB -0.499 68.339 68.868 -0.049 0.000 0.858 323 T HN 0.566 nan 8.240 nan 0.000 0.459 324 Y N 1.315 121.635 120.300 0.033 0.000 2.421 324 Y HA 0.157 4.708 4.550 0.001 0.000 0.292 324 Y C 1.522 177.462 175.900 0.067 0.000 1.136 324 Y CA 0.894 59.037 58.100 0.071 0.000 1.255 324 Y CB -0.076 38.476 38.460 0.152 0.000 0.991 324 Y HN 0.351 nan 8.280 nan 0.000 0.552 325 G N 0.379 109.281 108.800 0.170 0.000 2.327 325 G HA2 -0.127 3.833 3.960 0.001 0.000 0.159 325 G HA3 -0.127 3.833 3.960 0.001 0.000 0.159 325 G C -1.293 173.703 174.900 0.159 0.000 1.056 325 G CA -0.206 44.956 45.100 0.102 0.000 0.751 325 G HN 0.134 nan 8.290 nan 0.000 0.488 326 L N 1.637 122.965 121.223 0.176 0.000 2.349 326 L HA 0.616 4.956 4.340 0.001 0.000 0.278 326 L C 1.039 177.963 176.870 0.090 0.000 0.996 326 L CA -1.406 53.520 54.840 0.144 0.000 0.825 326 L CB 1.545 43.711 42.059 0.178 0.000 1.243 326 L HN 0.422 nan 8.230 nan 0.000 0.412 327 I N 2.270 122.876 120.570 0.060 0.000 2.752 327 I HA 0.120 4.290 4.170 0.001 0.000 0.289 327 I C -1.466 174.669 176.117 0.029 0.000 1.197 327 I CA -1.051 60.271 61.300 0.037 0.000 1.432 327 I CB 0.274 38.286 38.000 0.020 0.000 1.359 327 I HN 0.508 nan 8.210 nan 0.000 0.571 328 P HA -0.151 nan 4.420 nan 0.000 0.220 328 P C 0.947 178.245 177.300 -0.002 0.000 1.144 328 P CA 1.397 64.504 63.100 0.013 0.000 0.800 328 P CB 0.188 31.892 31.700 0.006 0.000 0.772 329 E N -1.275 118.922 120.200 -0.006 0.000 2.106 329 E HA -0.124 4.227 4.350 0.001 0.000 0.192 329 E C 1.730 178.314 176.600 -0.028 0.000 0.984 329 E CA 0.733 57.121 56.400 -0.019 0.000 0.806 329 E CB -0.728 28.959 29.700 -0.021 0.000 0.750 329 E HN 0.152 nan 8.360 nan 0.000 0.458 330 L N 0.195 121.407 121.223 -0.018 0.000 2.102 330 L HA -0.017 4.324 4.340 0.001 0.000 0.202 330 L C 1.747 178.605 176.870 -0.020 0.000 1.076 330 L CA 1.028 55.852 54.840 -0.026 0.000 0.761 330 L CB -0.184 41.869 42.059 -0.010 0.000 0.921 330 L HN 0.113 nan 8.230 nan 0.000 0.444 331 I N 0.142 120.711 120.570 -0.001 0.000 2.248 331 I HA -0.224 3.946 4.170 0.001 0.000 0.248 331 I C 2.437 178.543 176.117 -0.017 0.000 1.107 331 I CA 1.532 62.830 61.300 -0.004 0.000 1.373 331 I CB -2.151 35.854 38.000 0.009 0.000 1.055 331 I HN 0.396 nan 8.210 nan 0.000 0.418 332 G N 0.362 109.150 108.800 -0.021 0.000 2.471 332 G HA2 -0.191 3.769 3.960 0.001 0.000 0.219 332 G HA3 -0.191 3.769 3.960 0.001 0.000 0.219 332 G C 1.703 176.582 174.900 -0.035 0.000 1.125 332 G CA 0.058 45.142 45.100 -0.027 0.000 0.775 332 G HN 0.226 nan 8.290 nan 0.000 0.548 333 R N -0.482 119.992 120.500 -0.044 0.000 2.297 333 R HA 0.174 4.514 4.340 0.001 0.000 0.197 333 R C -0.070 176.204 176.300 -0.045 0.000 0.943 333 R CA 0.086 56.150 56.100 -0.060 0.000 1.038 333 R CB 0.099 30.340 30.300 -0.098 0.000 0.957 333 R HN 0.205 nan 8.270 nan 0.000 0.484 334 L N 1.488 122.693 121.223 -0.030 0.000 2.599 334 L HA 0.320 4.660 4.340 0.001 0.000 0.241 334 L C -1.820 175.038 176.870 -0.020 0.000 1.207 334 L CA -2.089 52.740 54.840 -0.019 0.000 0.987 334 L CB 1.148 43.197 42.059 -0.017 0.000 1.318 334 L HN -0.223 nan 8.230 nan 0.000 0.458 335 P HA -0.115 nan 4.420 nan 0.000 0.216 335 P C 0.582 177.875 177.300 -0.012 0.000 1.150 335 P CA 1.014 64.104 63.100 -0.015 0.000 0.837 335 P CB 0.372 32.064 31.700 -0.013 0.000 0.786 336 V N 1.362 121.273 119.914 -0.004 0.000 2.364 336 V HA 0.162 4.283 4.120 0.001 0.000 0.272 336 V C 0.158 176.250 176.094 -0.003 0.000 1.036 336 V CA -0.312 61.992 62.300 0.006 0.000 0.880 336 V CB 0.534 32.374 31.823 0.028 0.000 0.991 336 V HN -0.069 nan 8.190 nan 0.000 0.460 337 L N 4.178 125.387 121.223 -0.023 0.000 2.307 337 L HA 0.719 5.059 4.340 0.001 0.000 0.284 337 L C 0.076 176.918 176.870 -0.047 0.000 1.023 337 L CA -0.106 54.698 54.840 -0.059 0.000 0.810 337 L CB 1.747 43.746 42.059 -0.100 0.000 1.231 337 L HN 0.611 nan 8.230 nan 0.000 0.423 338 S N 1.273 116.940 115.700 -0.056 0.000 2.571 338 S HA 0.689 5.159 4.470 0.001 0.000 0.284 338 S C -0.495 174.037 174.600 -0.113 0.000 1.128 338 S CA -0.488 57.683 58.200 -0.048 0.000 0.970 338 S CB 1.682 64.894 63.200 0.020 0.000 1.039 338 S HN 0.712 nan 8.310 nan 0.000 0.485 339 T N 2.701 117.152 114.554 -0.172 0.000 2.823 339 T HA 0.772 5.123 4.350 0.001 0.000 0.279 339 T C -0.848 173.721 174.700 -0.218 0.000 0.998 339 T CA -0.729 61.203 62.100 -0.280 0.000 0.994 339 T CB 0.934 69.466 68.868 -0.560 0.000 0.960 339 T HN 0.325 nan 8.240 nan 0.000 0.448 340 L N 2.609 123.750 121.223 -0.137 0.000 2.334 340 L HA 0.566 4.906 4.340 0.001 0.000 0.273 340 L C 0.354 177.233 176.870 0.016 0.000 1.013 340 L CA -0.551 54.269 54.840 -0.034 0.000 0.816 340 L CB 1.562 43.608 42.059 -0.021 0.000 1.278 340 L HN 0.710 nan 8.230 nan 0.000 0.431 341 D N -0.466 119.989 120.400 0.091 0.000 2.447 341 D HA 0.369 5.010 4.640 0.001 0.000 0.265 341 D C -0.095 176.240 176.300 0.058 0.000 1.250 341 D CA -0.084 53.984 54.000 0.113 0.000 1.046 341 D CB 0.852 41.715 40.800 0.104 0.000 1.095 341 D HN 0.548 nan 8.370 nan 0.000 0.555 342 S N -0.327 115.403 115.700 0.051 0.000 2.617 342 S HA 0.436 4.906 4.470 0.001 0.000 0.283 342 S C 0.267 174.883 174.600 0.026 0.000 1.189 342 S CA -0.965 57.255 58.200 0.034 0.000 1.036 342 S CB 0.893 64.112 63.200 0.032 0.000 1.014 342 S HN 0.240 nan 8.310 nan 0.000 0.522 343 I N 3.401 123.982 120.570 0.019 0.000 2.598 343 I HA 0.133 4.303 4.170 0.001 0.000 0.284 343 I C 1.270 177.395 176.117 0.012 0.000 1.140 343 I CA 0.187 61.495 61.300 0.013 0.000 1.420 343 I CB -0.443 37.563 38.000 0.009 0.000 1.387 343 I HN 0.937 nan 8.210 nan 0.000 0.553 344 S N 5.933 121.638 115.700 0.009 0.000 2.681 344 S HA 0.303 4.774 4.470 0.001 0.000 0.270 344 S C 0.959 175.562 174.600 0.004 0.000 1.209 344 S CA -0.715 57.489 58.200 0.007 0.000 0.988 344 S CB 1.452 64.655 63.200 0.004 0.000 1.006 344 S HN 0.531 nan 8.310 nan 0.000 0.558 345 L N 0.774 121.999 121.223 0.003 0.000 2.046 345 L HA 0.023 4.363 4.340 0.001 0.000 0.208 345 L C 2.199 179.068 176.870 -0.001 0.000 1.077 345 L CA 2.016 56.857 54.840 0.002 0.000 0.747 345 L CB -1.299 40.761 42.059 0.002 0.000 0.896 345 L HN 0.789 nan 8.230 nan 0.000 0.432 346 E N 0.112 120.311 120.200 -0.002 0.000 2.106 346 E HA -0.100 4.250 4.350 0.001 0.000 0.192 346 E C 2.235 178.831 176.600 -0.007 0.000 0.984 346 E CA 1.391 57.788 56.400 -0.005 0.000 0.806 346 E CB -0.702 28.994 29.700 -0.005 0.000 0.750 346 E HN 0.602 nan 8.360 nan 0.000 0.458 347 A N 0.521 123.338 122.820 -0.005 0.000 1.898 347 A HA -0.150 4.170 4.320 0.001 0.000 0.216 347 A C 2.172 179.751 177.584 -0.009 0.000 1.181 347 A CA 1.715 53.748 52.037 -0.007 0.000 0.620 347 A CB -0.494 18.505 19.000 -0.002 0.000 0.819 347 A HN 0.246 nan 8.150 nan 0.000 0.442 348 M N -0.086 119.511 119.600 -0.006 0.000 2.149 348 M HA -0.109 4.371 4.480 0.001 0.000 0.261 348 M C 1.861 178.153 176.300 -0.014 0.000 1.064 348 M CA 1.647 56.943 55.300 -0.006 0.000 1.102 348 M CB -0.589 32.011 32.600 0.000 0.000 1.369 348 M HN 0.124 nan 8.290 nan 0.000 0.408 349 V N 0.240 120.146 119.914 -0.013 0.000 2.407 349 V HA -0.264 3.856 4.120 0.001 0.000 0.248 349 V C 1.899 177.975 176.094 -0.030 0.000 1.055 349 V CA 1.999 64.288 62.300 -0.019 0.000 1.049 349 V CB -0.901 30.915 31.823 -0.012 0.000 0.662 349 V HN 0.425 nan 8.190 nan 0.000 0.455 350 D N -0.150 120.233 120.400 -0.027 0.000 2.149 350 D HA -0.036 4.604 4.640 0.001 0.000 0.201 350 D C 2.094 178.367 176.300 -0.046 0.000 0.972 350 D CA 1.019 54.998 54.000 -0.035 0.000 0.835 350 D CB -0.102 40.681 40.800 -0.028 0.000 0.966 350 D HN 0.371 nan 8.370 nan 0.000 0.476 351 I N 0.696 121.244 120.570 -0.038 0.000 2.264 351 I HA -0.257 3.914 4.170 0.001 0.000 0.248 351 I C 2.222 178.305 176.117 -0.056 0.000 1.111 351 I CA 0.718 61.994 61.300 -0.040 0.000 1.382 351 I CB -0.099 37.887 38.000 -0.024 0.000 1.060 351 I HN -0.020 nan 8.210 nan 0.000 0.418 352 L N 0.046 121.230 121.223 -0.065 0.000 2.201 352 L HA -0.195 4.146 4.340 0.001 0.000 0.212 352 L C 2.444 179.231 176.870 -0.139 0.000 1.105 352 L CA 1.273 56.051 54.840 -0.102 0.000 0.775 352 L CB -0.279 41.712 42.059 -0.114 0.000 0.913 352 L HN 0.464 nan 8.230 nan 0.000 0.440 353 Q N -2.834 116.900 119.800 -0.110 0.000 2.313 353 Q HA 0.047 4.387 4.340 0.001 0.000 0.263 353 Q C 1.718 177.664 176.000 -0.089 0.000 0.820 353 Q CA -0.313 55.424 55.803 -0.110 0.000 0.974 353 Q CB 0.113 28.794 28.738 -0.096 0.000 1.156 353 Q HN 0.013 nan 8.270 nan 0.000 0.517 354 K N 1.804 122.155 120.400 -0.081 0.000 2.007 354 K HA 0.157 4.477 4.320 0.001 0.000 0.206 354 K C -1.562 174.969 176.600 -0.115 0.000 1.047 354 K CA 0.539 56.776 56.287 -0.083 0.000 0.937 354 K CB -1.139 31.321 32.500 -0.067 0.000 0.718 354 K HN 0.329 nan 8.250 nan 0.000 0.438 355 P HA -0.081 nan 4.420 nan 0.000 0.269 355 P C -0.067 177.077 177.300 -0.260 0.000 1.211 355 P CA 0.498 63.462 63.100 -0.226 0.000 0.781 355 P CB 0.550 32.129 31.700 -0.203 0.000 0.877 356 K N 1.204 121.351 120.400 -0.422 0.000 2.211 356 K HA -0.144 4.177 4.320 0.001 0.000 0.204 356 K C 1.131 177.611 176.600 -0.202 0.000 1.047 356 K CA 1.514 57.607 56.287 -0.323 0.000 0.935 356 K CB -0.190 32.057 32.500 -0.422 0.000 0.728 356 K HN 0.566 nan 8.250 nan 0.000 0.452 357 N N -0.284 118.295 118.700 -0.202 0.000 2.389 357 N HA 0.085 4.825 4.740 0.001 0.000 0.260 357 N C -0.564 174.907 175.510 -0.066 0.000 1.191 357 N CA -0.211 52.802 53.050 -0.061 0.000 0.885 357 N CB 0.230 38.756 38.487 0.065 0.000 1.162 357 N HN -0.086 nan 8.380 nan 0.000 0.512 358 A N 0.708 123.470 122.820 -0.098 0.000 2.561 358 A HA 0.074 4.395 4.320 0.001 0.000 0.234 358 A C 1.340 178.878 177.584 -0.076 0.000 1.055 358 A CA -0.367 51.617 52.037 -0.088 0.000 0.756 358 A CB 0.257 19.194 19.000 -0.105 0.000 0.986 358 A HN 0.237 nan 8.150 nan 0.000 0.505 359 L N 2.709 123.896 121.223 -0.061 0.000 1.990 359 L HA -0.225 4.116 4.340 0.001 0.000 0.213 359 L C 2.496 179.365 176.870 -0.001 0.000 1.072 359 L CA 1.905 56.735 54.840 -0.016 0.000 0.755 359 L CB -1.260 40.827 42.059 0.046 0.000 0.889 359 L HN 0.836 nan 8.230 nan 0.000 0.432 360 I N -0.517 119.961 120.570 -0.152 0.000 2.185 360 I HA -0.397 3.773 4.170 0.001 0.000 0.246 360 I C 2.306 178.386 176.117 -0.061 0.000 1.088 360 I CA 1.454 62.584 61.300 -0.284 0.000 1.347 360 I CB -0.310 37.357 38.000 -0.556 0.000 1.041 360 I HN 0.340 nan 8.210 nan 0.000 0.415 361 K N 0.138 120.500 120.400 -0.064 0.000 2.217 361 K HA -0.148 4.172 4.320 0.001 0.000 0.202 361 K C 2.061 178.649 176.600 -0.021 0.000 1.051 361 K CA 0.887 57.158 56.287 -0.028 0.000 0.952 361 K CB -0.114 32.360 32.500 -0.044 0.000 0.736 361 K HN 0.456 nan 8.250 nan 0.000 0.453 362 Q N -0.062 119.700 119.800 -0.064 0.000 2.016 362 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 362 Q C 1.750 177.671 176.000 -0.133 0.000 0.978 362 Q CA 1.545 57.266 55.803 -0.137 0.000 0.833 362 Q CB -0.166 28.418 28.738 -0.256 0.000 0.895 362 Q HN 0.381 nan 8.270 nan 0.000 0.427 363 Y N 1.067 121.381 120.300 0.024 0.000 2.274 363 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 363 Y C 2.329 178.242 175.900 0.021 0.000 1.145 363 Y CA 1.161 59.291 58.100 0.050 0.000 1.203 363 Y CB 0.122 38.598 38.460 0.025 0.000 0.984 363 Y HN 0.195 nan 8.280 nan 0.000 0.533 364 Q N -0.682 119.204 119.800 0.144 0.000 2.137 364 Q HA -0.213 4.127 4.340 0.001 0.000 0.198 364 Q C 2.141 178.222 176.000 0.134 0.000 0.960 364 Q CA 1.178 57.047 55.803 0.110 0.000 0.847 364 Q CB -0.101 28.691 28.738 0.090 0.000 0.915 364 Q HN 0.364 nan 8.270 nan 0.000 0.448 365 Q N 1.228 121.085 119.800 0.094 0.000 2.020 365 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 365 Q C 1.874 177.944 176.000 0.117 0.000 0.982 365 Q CA 1.300 57.149 55.803 0.077 0.000 0.838 365 Q CB -0.380 28.376 28.738 0.029 0.000 0.899 365 Q HN 0.340 nan 8.270 nan 0.000 0.423 366 L N -0.529 120.782 121.223 0.145 0.000 2.046 366 L HA -0.090 4.251 4.340 0.001 0.000 0.208 366 L C 1.903 178.939 176.870 0.276 0.000 1.077 366 L CA 1.700 56.650 54.840 0.183 0.000 0.747 366 L CB -0.590 41.581 42.059 0.186 0.000 0.896 366 L HN 0.258 nan 8.230 nan 0.000 0.432 367 F N 0.069 120.071 119.950 0.086 0.000 2.234 367 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 367 F C 2.521 178.352 175.800 0.051 0.000 1.087 367 F CA 1.303 59.349 58.000 0.076 0.000 1.340 367 F CB -0.684 38.372 39.000 0.094 0.000 1.031 367 F HN 0.103 nan 8.300 nan 0.000 0.500 368 K N 0.246 120.794 120.400 0.246 0.000 2.097 368 K HA -0.201 4.120 4.320 0.001 0.000 0.206 368 K C 1.999 178.652 176.600 0.088 0.000 1.049 368 K CA 1.400 57.771 56.287 0.140 0.000 0.933 368 K CB -0.211 32.353 32.500 0.106 0.000 0.717 368 K HN 0.233 nan 8.250 nan 0.000 0.442 369 M N 0.589 120.235 119.600 0.078 0.000 2.346 369 M HA -0.162 4.319 4.480 0.001 0.000 0.263 369 M C 0.550 176.864 176.300 0.022 0.000 1.064 369 M CA 1.258 56.583 55.300 0.042 0.000 1.083 369 M CB 0.001 32.622 32.600 0.034 0.000 1.399 369 M HN -0.008 nan 8.290 nan 0.000 0.435 370 D N 0.480 120.891 120.400 0.018 0.000 2.427 370 D HA 0.091 4.732 4.640 0.001 0.000 0.224 370 D C -0.360 175.942 176.300 0.004 0.000 1.157 370 D CA 0.164 54.156 54.000 -0.013 0.000 0.828 370 D CB 0.089 40.849 40.800 -0.067 0.000 0.974 370 D HN 0.322 nan 8.370 nan 0.000 0.498 371 E N -0.416 119.802 120.200 0.031 0.000 2.389 371 E HA -0.163 4.187 4.350 0.001 0.000 0.243 371 E C -0.723 175.909 176.600 0.053 0.000 1.154 371 E CA 0.120 56.543 56.400 0.039 0.000 0.723 371 E CB -1.045 28.667 29.700 0.021 0.000 1.261 371 E HN 0.057 nan 8.360 nan 0.000 0.390 372 V N 1.046 121.017 119.914 0.095 0.000 2.604 372 V HA 0.230 4.350 4.120 0.001 0.000 0.305 372 V C -0.025 176.174 176.094 0.175 0.000 1.043 372 V CA -0.774 61.607 62.300 0.135 0.000 0.888 372 V CB 2.082 34.011 31.823 0.176 0.000 0.995 372 V HN 0.083 nan 8.190 nan 0.000 0.429 373 D N 3.973 124.449 120.400 0.127 0.000 2.347 373 D HA 0.373 5.013 4.640 0.001 0.000 0.235 373 D C -0.420 175.931 176.300 0.086 0.000 1.149 373 D CA -0.120 53.940 54.000 0.099 0.000 0.850 373 D CB 1.713 42.551 40.800 0.063 0.000 1.061 373 D HN 0.292 nan 8.370 nan 0.000 0.487 374 L N 3.888 125.144 121.223 0.056 0.000 2.275 374 L HA 0.479 4.819 4.340 0.001 0.000 0.288 374 L C -0.930 175.917 176.870 -0.038 0.000 1.046 374 L CA -0.210 54.578 54.840 -0.085 0.000 0.805 374 L CB 0.630 42.443 42.059 -0.409 0.000 1.193 374 L HN 0.267 nan 8.230 nan 0.000 0.426 375 I N 5.173 125.688 120.570 -0.092 0.000 2.498 375 I HA 0.321 4.491 4.170 0.001 0.000 0.290 375 I C -1.150 174.917 176.117 -0.084 0.000 1.032 375 I CA -0.394 60.907 61.300 0.002 0.000 1.073 375 I CB 1.620 39.624 38.000 0.007 0.000 1.251 375 I HN 0.401 nan 8.210 nan 0.000 0.426 376 F N 4.340 124.273 119.950 -0.029 0.000 2.361 376 F HA 0.336 4.864 4.527 0.001 0.000 0.364 376 F C 0.810 176.598 175.800 -0.021 0.000 1.120 376 F CA -0.650 57.339 58.000 -0.020 0.000 1.102 376 F CB 0.645 39.640 39.000 -0.007 0.000 1.183 376 F HN 0.385 nan 8.300 nan 0.000 0.476 377 E N 2.492 122.737 120.200 0.076 0.000 2.398 377 E HA -0.050 4.300 4.350 0.001 0.000 0.263 377 E C 1.175 177.811 176.600 0.061 0.000 1.046 377 E CA -0.093 56.334 56.400 0.045 0.000 0.908 377 E CB 0.830 30.529 29.700 -0.002 0.000 0.963 377 E HN 0.722 nan 8.360 nan 0.000 0.431 378 E N 2.261 122.485 120.200 0.040 0.000 2.068 378 E HA -0.338 4.013 4.350 0.001 0.000 0.207 378 E C 1.633 178.247 176.600 0.023 0.000 1.032 378 E CA 1.980 58.399 56.400 0.031 0.000 0.839 378 E CB 0.067 29.776 29.700 0.016 0.000 0.758 378 E HN 0.485 nan 8.360 nan 0.000 0.457 379 E N 0.048 120.253 120.200 0.008 0.000 2.333 379 E HA -0.122 4.228 4.350 0.001 0.000 0.198 379 E C 1.443 178.039 176.600 -0.007 0.000 1.007 379 E CA 1.157 57.554 56.400 -0.003 0.000 0.845 379 E CB -0.197 29.494 29.700 -0.014 0.000 0.766 379 E HN 0.382 nan 8.360 nan 0.000 0.507 380 A N 0.328 123.151 122.820 0.005 0.000 1.872 380 A HA -0.056 4.264 4.320 0.001 0.000 0.214 380 A C 2.254 179.873 177.584 0.058 0.000 1.187 380 A CA 1.239 53.276 52.037 -0.000 0.000 0.614 380 A CB -0.548 18.459 19.000 0.011 0.000 0.826 380 A HN 0.326 nan 8.150 nan 0.000 0.442 381 I N -0.289 120.337 120.570 0.095 0.000 2.226 381 I HA -0.275 3.895 4.170 0.001 0.000 0.245 381 I C 2.532 178.669 176.117 0.033 0.000 1.100 381 I CA 1.888 63.231 61.300 0.072 0.000 1.374 381 I CB -0.250 37.772 38.000 0.036 0.000 1.057 381 I HN 0.379 nan 8.210 nan 0.000 0.413 382 K N 0.919 121.330 120.400 0.020 0.000 2.097 382 K HA -0.258 4.062 4.320 0.001 0.000 0.206 382 K C 2.082 178.686 176.600 0.006 0.000 1.049 382 K CA 1.643 57.935 56.287 0.008 0.000 0.933 382 K CB 0.045 32.547 32.500 0.002 0.000 0.717 382 K HN 0.073 nan 8.250 nan 0.000 0.442 383 E N 0.952 121.152 120.200 0.000 0.000 2.072 383 E HA -0.094 4.256 4.350 0.001 0.000 0.190 383 E C 1.751 178.355 176.600 0.007 0.000 0.982 383 E CA 1.148 57.542 56.400 -0.011 0.000 0.803 383 E CB -0.098 29.577 29.700 -0.043 0.000 0.755 383 E HN 0.376 nan 8.360 nan 0.000 0.453 384 I N 0.228 120.817 120.570 0.032 0.000 2.226 384 I HA -0.268 3.902 4.170 0.001 0.000 0.245 384 I C 2.317 178.463 176.117 0.049 0.000 1.100 384 I CA 1.135 62.478 61.300 0.073 0.000 1.374 384 I CB -0.354 37.725 38.000 0.131 0.000 1.057 384 I HN 0.168 nan 8.210 nan 0.000 0.413 385 A N 0.072 122.910 122.820 0.031 0.000 1.898 385 A HA -0.276 4.045 4.320 0.001 0.000 0.216 385 A C 2.237 179.831 177.584 0.017 0.000 1.181 385 A CA 1.829 53.877 52.037 0.019 0.000 0.620 385 A CB -0.621 18.384 19.000 0.008 0.000 0.819 385 A HN 0.406 nan 8.150 nan 0.000 0.442 386 Q N -0.519 119.289 119.800 0.013 0.000 2.170 386 Q HA -0.100 4.240 4.340 0.001 0.000 0.203 386 Q C 1.795 177.803 176.000 0.014 0.000 0.976 386 Q CA 1.233 57.042 55.803 0.010 0.000 0.858 386 Q CB -0.361 28.380 28.738 0.005 0.000 0.907 386 Q HN 0.452 nan 8.270 nan 0.000 0.433 387 L N -0.107 121.128 121.223 0.020 0.000 2.005 387 L HA -0.049 4.292 4.340 0.001 0.000 0.207 387 L C 2.252 179.138 176.870 0.027 0.000 1.072 387 L CA 1.929 56.784 54.840 0.025 0.000 0.744 387 L CB -1.852 40.229 42.059 0.037 0.000 0.895 387 L HN 0.371 nan 8.230 nan 0.000 0.433 388 A N -0.347 122.491 122.820 0.031 0.000 1.948 388 A HA -0.225 4.096 4.320 0.001 0.000 0.220 388 A C 2.356 179.952 177.584 0.021 0.000 1.177 388 A CA 1.715 53.768 52.037 0.028 0.000 0.636 388 A CB -0.613 18.404 19.000 0.027 0.000 0.815 388 A HN 0.434 nan 8.150 nan 0.000 0.449 389 L N -1.206 120.028 121.223 0.018 0.000 2.023 389 L HA -0.169 4.171 4.340 0.001 0.000 0.205 389 L C 2.644 179.522 176.870 0.015 0.000 1.073 389 L CA 1.608 56.457 54.840 0.015 0.000 0.745 389 L CB -0.765 41.301 42.059 0.012 0.000 0.900 389 L HN 0.447 nan 8.230 nan 0.000 0.435 390 E N 0.464 120.673 120.200 0.014 0.000 2.021 390 E HA -0.249 4.101 4.350 0.001 0.000 0.200 390 E C 2.122 178.731 176.600 0.014 0.000 1.015 390 E CA 1.416 57.824 56.400 0.013 0.000 0.824 390 E CB -0.194 29.514 29.700 0.012 0.000 0.762 390 E HN 0.378 nan 8.360 nan 0.000 0.454 391 R N 0.865 121.376 120.500 0.017 0.000 2.397 391 R HA -0.081 4.259 4.340 0.001 0.000 0.213 391 R C 0.418 176.728 176.300 0.017 0.000 1.102 391 R CA 0.576 56.687 56.100 0.018 0.000 1.040 391 R CB -0.328 29.985 30.300 0.022 0.000 0.844 391 R HN 0.175 nan 8.270 nan 0.000 0.478 392 K N -0.849 119.561 120.400 0.016 0.000 2.960 392 K HA -0.207 4.113 4.320 0.001 0.000 0.259 392 K C 0.231 176.840 176.600 0.016 0.000 1.025 392 K CA 1.133 57.430 56.287 0.015 0.000 0.756 392 K CB -1.437 31.072 32.500 0.014 0.000 1.221 392 K HN 0.239 nan 8.250 nan 0.000 0.483 393 T N -0.033 114.531 114.554 0.018 0.000 3.100 393 T HA 0.143 4.493 4.350 0.001 0.000 0.253 393 T C 1.161 175.871 174.700 0.017 0.000 1.118 393 T CA 0.481 62.592 62.100 0.018 0.000 1.058 393 T CB 0.215 69.096 68.868 0.022 0.000 0.953 393 T HN 0.737 nan 8.240 nan 0.000 0.515 394 G N 1.343 110.153 108.800 0.017 0.000 2.726 394 G HA2 -0.127 3.833 3.960 0.001 0.000 0.261 394 G HA3 -0.127 3.833 3.960 0.001 0.000 0.261 394 G C 1.113 176.021 174.900 0.014 0.000 1.352 394 G CA -0.238 44.871 45.100 0.015 0.000 0.906 394 G HN 0.503 nan 8.290 nan 0.000 0.566 395 A N -0.772 122.054 122.820 0.011 0.000 2.024 395 A HA -0.092 4.228 4.320 0.001 0.000 0.220 395 A C 2.478 180.068 177.584 0.011 0.000 1.164 395 A CA 2.249 54.292 52.037 0.009 0.000 0.643 395 A CB -0.340 18.663 19.000 0.004 0.000 0.806 395 A HN 0.702 nan 8.150 nan 0.000 0.451 396 R N -1.061 119.445 120.500 0.009 0.000 2.115 396 R HA -0.093 4.247 4.340 0.001 0.000 0.230 396 R C 2.030 178.341 176.300 0.017 0.000 1.111 396 R CA 1.047 57.153 56.100 0.009 0.000 0.976 396 R CB -0.438 29.866 30.300 0.005 0.000 0.870 396 R HN 0.506 nan 8.270 nan 0.000 0.445 397 G N 0.420 109.232 108.800 0.021 0.000 3.026 397 G HA2 -0.008 3.952 3.960 0.001 0.000 0.208 397 G HA3 -0.008 3.952 3.960 0.001 0.000 0.208 397 G C 1.284 176.206 174.900 0.038 0.000 1.169 397 G CA -0.185 44.931 45.100 0.028 0.000 0.788 397 G HN 0.093 nan 8.290 nan 0.000 0.533 398 L N -0.305 120.940 121.223 0.036 0.000 2.027 398 L HA -0.021 4.319 4.340 0.001 0.000 0.206 398 L C 2.877 179.784 176.870 0.061 0.000 1.074 398 L CA 1.196 56.063 54.840 0.046 0.000 0.745 398 L CB -0.334 41.744 42.059 0.032 0.000 0.898 398 L HN 0.189 nan 8.230 nan 0.000 0.433 399 R N 0.473 121.013 120.500 0.067 0.000 2.105 399 R HA -0.186 4.154 4.340 0.001 0.000 0.239 399 R C 2.259 178.603 176.300 0.074 0.000 1.135 399 R CA 1.457 57.618 56.100 0.101 0.000 0.967 399 R CB -0.211 30.144 30.300 0.091 0.000 0.861 399 R HN 0.359 nan 8.270 nan 0.000 0.442 400 A N 0.789 123.640 122.820 0.052 0.000 1.969 400 A HA -0.086 4.235 4.320 0.001 0.000 0.218 400 A C 2.089 179.695 177.584 0.037 0.000 1.169 400 A CA 1.122 53.182 52.037 0.039 0.000 0.635 400 A CB -0.313 18.708 19.000 0.035 0.000 0.810 400 A HN 0.354 nan 8.150 nan 0.000 0.445 401 I N -0.457 120.147 120.570 0.057 0.000 2.353 401 I HA -0.181 3.990 4.170 0.001 0.000 0.248 401 I C 2.184 178.359 176.117 0.096 0.000 1.119 401 I CA 0.921 62.282 61.300 0.102 0.000 1.417 401 I CB -0.228 37.847 38.000 0.125 0.000 1.078 401 I HN 0.290 nan 8.210 nan 0.000 0.421 402 I N 0.314 120.870 120.570 -0.024 0.000 2.202 402 I HA -0.219 3.952 4.170 0.001 0.000 0.242 402 I C 2.512 178.252 176.117 -0.628 0.000 1.091 402 I CA 1.100 62.166 61.300 -0.390 0.000 1.368 402 I CB -0.448 37.357 38.000 -0.325 0.000 1.058 402 I HN 0.190 nan 8.210 nan 0.000 0.410 403 E N 0.695 120.746 120.200 -0.248 0.000 2.118 403 E HA -0.290 4.060 4.350 0.001 0.000 0.195 403 E C 1.600 178.113 176.600 -0.144 0.000 0.992 403 E CA 1.493 57.804 56.400 -0.148 0.000 0.804 403 E CB -0.416 29.286 29.700 0.004 0.000 0.741 403 E HN 0.464 nan 8.360 nan 0.000 0.458 404 D N -0.454 119.895 120.400 -0.086 0.000 2.263 404 D HA -0.157 4.483 4.640 0.001 0.000 0.208 404 D C 1.300 177.637 176.300 0.062 0.000 0.971 404 D CA 0.729 54.733 54.000 0.007 0.000 0.867 404 D CB -0.026 40.816 40.800 0.070 0.000 0.929 404 D HN 0.285 nan 8.370 nan 0.000 0.492 405 F N -2.912 117.035 119.950 -0.006 0.000 2.746 405 F HA 0.367 4.894 4.527 0.000 0.000 0.320 405 F C 1.139 176.934 175.800 -0.009 0.000 1.097 405 F CA -0.791 57.203 58.000 -0.010 0.000 1.195 405 F CB -0.522 38.466 39.000 -0.020 0.000 1.056 405 F HN -0.008 nan 8.300 nan 0.000 0.562 406 C N 0.470 119.516 119.300 -0.423 0.000 3.019 406 C HA 0.286 4.746 4.460 0.001 0.000 0.295 406 C C 2.503 177.476 174.990 -0.029 0.000 1.256 406 C CA -0.148 58.701 59.018 -0.281 0.000 1.706 406 C CB -0.961 26.433 27.740 -0.577 0.000 2.153 406 C HN 0.678 nan 8.230 nan 0.000 0.618 407 L N 1.488 122.692 121.223 -0.031 0.000 1.970 407 L HA -0.126 4.214 4.340 0.001 0.000 0.212 407 L C 2.009 178.925 176.870 0.078 0.000 1.071 407 L CA 2.435 57.291 54.840 0.027 0.000 0.751 407 L CB -1.342 40.713 42.059 -0.007 0.000 0.889 407 L HN 0.290 nan 8.230 nan 0.000 0.432 408 D N 0.081 120.527 120.400 0.076 0.000 2.116 408 D HA -0.223 4.417 4.640 0.001 0.000 0.193 408 D C 2.285 178.684 176.300 0.167 0.000 0.998 408 D CA 1.679 55.759 54.000 0.133 0.000 0.836 408 D CB -0.200 40.664 40.800 0.106 0.000 0.951 408 D HN 0.449 nan 8.370 nan 0.000 0.449 409 I N 0.266 120.914 120.570 0.129 0.000 2.163 409 I HA -0.282 3.888 4.170 0.001 0.000 0.243 409 I C 2.450 178.589 176.117 0.035 0.000 1.085 409 I CA 1.022 62.391 61.300 0.115 0.000 1.347 409 I CB -0.321 37.797 38.000 0.197 0.000 1.044 409 I HN 0.008 nan 8.210 nan 0.000 0.408 410 M N -0.449 119.175 119.600 0.040 0.000 2.296 410 M HA -0.186 4.295 4.480 0.001 0.000 0.265 410 M C 2.345 178.660 176.300 0.026 0.000 1.064 410 M CA 1.604 56.863 55.300 -0.069 0.000 1.109 410 M CB -0.443 32.173 32.600 0.028 0.000 1.396 410 M HN 0.192 nan 8.290 nan 0.000 0.430 411 F N 2.477 122.397 119.950 -0.050 0.000 2.102 411 F HA -0.225 4.303 4.527 0.001 0.000 0.298 411 F C 1.102 176.874 175.800 -0.047 0.000 1.105 411 F CA 1.967 59.944 58.000 -0.038 0.000 1.239 411 F CB -0.298 38.692 39.000 -0.017 0.000 0.991 411 F HN 0.298 nan 8.300 nan 0.000 0.474 412 D N -0.304 120.018 120.400 -0.129 0.000 3.008 412 D HA 0.122 4.763 4.640 0.001 0.000 0.312 412 D C 1.304 177.514 176.300 -0.150 0.000 1.361 412 D CA -0.104 53.756 54.000 -0.234 0.000 0.858 412 D CB -0.374 40.326 40.800 -0.166 0.000 1.098 412 D HN 0.212 nan 8.370 nan 0.000 0.482 413 L N 0.475 121.595 121.223 -0.171 0.000 2.083 413 L HA 0.102 4.443 4.340 0.001 0.000 0.209 413 L C -0.780 176.003 176.870 -0.146 0.000 1.083 413 L CA 1.727 56.450 54.840 -0.194 0.000 0.752 413 L CB -0.851 41.019 42.059 -0.315 0.000 0.899 413 L HN 0.082 nan 8.230 nan 0.000 0.433 414 P HA -0.216 nan 4.420 nan 0.000 0.216 414 P C 0.684 177.937 177.300 -0.078 0.000 1.150 414 P CA 1.726 64.764 63.100 -0.103 0.000 0.843 414 P CB -0.175 31.459 31.700 -0.111 0.000 0.787 415 K N -0.637 119.715 120.400 -0.080 0.000 2.591 415 K HA 0.079 4.399 4.320 0.001 0.000 0.197 415 K C 0.900 177.477 176.600 -0.037 0.000 1.026 415 K CA 0.864 57.118 56.287 -0.055 0.000 1.127 415 K CB -0.691 31.777 32.500 -0.055 0.000 0.871 415 K HN 0.175 nan 8.250 nan 0.000 0.507 416 L N -0.589 120.610 121.223 -0.040 0.000 3.039 416 L HA 0.223 4.563 4.340 0.001 0.000 0.269 416 L C 0.421 177.285 176.870 -0.010 0.000 1.169 416 L CA -0.750 54.080 54.840 -0.017 0.000 0.986 416 L CB 0.225 42.277 42.059 -0.012 0.000 1.377 416 L HN 0.133 nan 8.230 nan 0.000 0.575 417 K N 1.457 121.841 120.400 -0.026 0.000 2.586 417 K HA 0.038 4.358 4.320 0.001 0.000 0.280 417 K C 1.275 177.875 176.600 -0.000 0.000 0.972 417 K CA 1.304 57.581 56.287 -0.016 0.000 1.040 417 K CB 0.302 32.786 32.500 -0.026 0.000 0.870 417 K HN 0.254 nan 8.250 nan 0.000 0.497 418 G N 1.807 110.613 108.800 0.011 0.000 2.189 418 G HA2 -0.322 3.638 3.960 0.001 0.000 0.267 418 G HA3 -0.322 3.638 3.960 0.001 0.000 0.267 418 G C 0.050 174.962 174.900 0.020 0.000 0.975 418 G CA 0.763 45.872 45.100 0.015 0.000 0.644 418 G HN 0.885 nan 8.290 nan 0.000 0.537 419 S N -1.156 114.560 115.700 0.026 0.000 2.776 419 S HA 0.754 5.225 4.470 0.001 0.000 0.306 419 S C -0.321 174.306 174.600 0.045 0.000 1.114 419 S CA 0.048 58.265 58.200 0.029 0.000 0.973 419 S CB 2.336 65.549 63.200 0.022 0.000 1.250 419 S HN 0.700 nan 8.310 nan 0.000 0.549 420 E N 0.319 120.542 120.200 0.039 0.000 2.165 420 E HA 0.526 4.876 4.350 0.001 0.000 0.266 420 E C -1.669 174.956 176.600 0.041 0.000 0.889 420 E CA -0.869 55.557 56.400 0.043 0.000 0.756 420 E CB 1.546 31.262 29.700 0.027 0.000 1.131 420 E HN 0.475 nan 8.360 nan 0.000 0.411 421 V N 5.656 125.604 119.914 0.057 0.000 2.350 421 V HA 0.344 4.465 4.120 0.001 0.000 0.276 421 V C 0.122 176.195 176.094 -0.035 0.000 1.028 421 V CA -0.563 61.763 62.300 0.043 0.000 0.860 421 V CB 1.073 32.979 31.823 0.139 0.000 0.990 421 V HN 0.613 nan 8.190 nan 0.000 0.453 422 R N 5.719 126.189 120.500 -0.049 0.000 2.246 422 R HA 0.478 4.819 4.340 0.001 0.000 0.332 422 R C -0.850 175.371 176.300 -0.132 0.000 0.974 422 R CA -0.686 55.362 56.100 -0.088 0.000 0.837 422 R CB 0.715 30.987 30.300 -0.047 0.000 1.145 422 R HN 0.537 nan 8.270 nan 0.000 0.467 423 I N 4.723 125.149 120.570 -0.240 0.000 2.441 423 I HA 0.140 4.311 4.170 0.001 0.000 0.287 423 I C 0.797 176.801 176.117 -0.189 0.000 1.049 423 I CA 0.153 61.289 61.300 -0.275 0.000 1.381 423 I CB 1.056 38.732 38.000 -0.541 0.000 1.409 423 I HN 0.750 nan 8.210 nan 0.000 0.523 424 T N 2.126 116.569 114.554 -0.184 0.000 2.926 424 T HA 0.367 4.717 4.350 0.001 0.000 0.289 424 T C 0.930 175.521 174.700 -0.182 0.000 1.054 424 T CA -0.867 61.150 62.100 -0.139 0.000 1.015 424 T CB 2.393 71.201 68.868 -0.100 0.000 1.167 424 T HN 0.628 nan 8.240 nan 0.000 0.526 425 K N 0.339 120.663 120.400 -0.127 0.000 2.034 425 K HA -0.235 4.086 4.320 0.001 0.000 0.214 425 K C 1.374 177.880 176.600 -0.157 0.000 1.051 425 K CA 2.342 58.552 56.287 -0.129 0.000 0.931 425 K CB -0.465 31.989 32.500 -0.077 0.000 0.715 425 K HN 0.620 nan 8.250 nan 0.000 0.446 426 D N 0.574 120.901 120.400 -0.123 0.000 2.106 426 D HA -0.216 4.424 4.640 0.001 0.000 0.191 426 D C 2.070 178.279 176.300 -0.152 0.000 0.997 426 D CA 1.422 55.357 54.000 -0.109 0.000 0.834 426 D CB -0.893 39.862 40.800 -0.076 0.000 0.956 426 D HN 0.384 nan 8.370 nan 0.000 0.448 427 C N 0.544 119.731 119.300 -0.187 0.000 2.393 427 C HA -0.163 4.298 4.460 0.001 0.000 0.276 427 C C 2.871 177.591 174.990 -0.450 0.000 1.215 427 C CA 0.858 59.735 59.018 -0.235 0.000 1.743 427 C CB -1.012 26.591 27.740 -0.228 0.000 2.044 427 C HN 0.148 nan 8.230 nan 0.000 0.464 428 V N 0.933 120.434 119.914 -0.688 0.000 2.282 428 V HA -0.220 3.900 4.120 0.001 0.000 0.249 428 V C 2.335 178.191 176.094 -0.396 0.000 1.057 428 V CA 2.381 64.100 62.300 -0.968 0.000 1.032 428 V CB -0.611 30.841 31.823 -0.618 0.000 0.645 428 V HN 0.646 nan 8.190 nan 0.000 0.447 429 L N -0.539 120.548 121.223 -0.227 0.000 2.610 429 L HA 0.034 4.375 4.340 0.001 0.000 0.232 429 L C 1.263 178.093 176.870 -0.067 0.000 1.149 429 L CA 0.542 55.320 54.840 -0.105 0.000 0.872 429 L CB -0.540 41.471 42.059 -0.079 0.000 0.992 429 L HN 0.379 nan 8.230 nan 0.000 0.447 430 K N -0.253 120.096 120.400 -0.084 0.000 3.088 430 K HA -0.248 4.072 4.320 0.001 0.000 0.273 430 K C 0.702 177.289 176.600 -0.021 0.000 1.111 430 K CA 0.338 56.611 56.287 -0.023 0.000 0.803 430 K CB -0.851 31.666 32.500 0.028 0.000 1.226 430 K HN 0.376 nan 8.250 nan 0.000 0.485 431 Q N -1.322 118.454 119.800 -0.041 0.000 2.247 431 Q HA 0.270 4.611 4.340 0.001 0.000 0.204 431 Q C 0.317 176.299 176.000 -0.029 0.000 0.872 431 Q CA 0.723 56.508 55.803 -0.030 0.000 0.951 431 Q CB 1.313 30.030 28.738 -0.035 0.000 1.099 431 Q HN 0.473 nan 8.270 nan 0.000 0.501 432 A N 0.012 122.811 122.820 -0.035 0.000 2.540 432 A HA 0.510 4.831 4.320 0.001 0.000 0.291 432 A C -1.466 176.105 177.584 -0.022 0.000 1.083 432 A CA -0.666 51.354 52.037 -0.029 0.000 0.650 432 A CB 1.116 20.092 19.000 -0.039 0.000 1.292 432 A HN 0.023 nan 8.150 nan 0.000 0.435 433 E N 0.744 120.936 120.200 -0.012 0.000 2.280 433 E HA 0.658 5.008 4.350 0.001 0.000 0.264 433 E C -2.275 174.319 176.600 -0.011 0.000 1.064 433 E CA -1.542 54.859 56.400 0.002 0.000 0.900 433 E CB 0.826 30.532 29.700 0.009 0.000 1.123 433 E HN 0.505 nan 8.360 nan 0.000 0.418 434 P HA 0.133 nan 4.420 nan 0.000 0.276 434 P C -0.630 176.664 177.300 -0.011 0.000 1.244 434 P CA -0.153 62.939 63.100 -0.012 0.000 0.801 434 P CB 0.549 32.259 31.700 0.017 0.000 1.006 435 L N 2.469 123.677 121.223 -0.025 0.000 2.401 435 L HA 0.189 4.530 4.340 0.001 0.000 0.283 435 L C 0.324 177.191 176.870 -0.005 0.000 1.151 435 L CA -0.696 54.134 54.840 -0.016 0.000 0.942 435 L CB -0.539 41.505 42.059 -0.024 0.000 1.283 435 L HN 0.224 nan 8.230 nan 0.000 0.442 436 I N 4.287 124.860 120.570 0.005 0.000 2.496 436 I HA 0.169 4.340 4.170 0.001 0.000 0.285 436 I C 0.325 176.447 176.117 0.007 0.000 1.080 436 I CA 0.424 61.732 61.300 0.013 0.000 1.404 436 I CB 0.645 38.654 38.000 0.015 0.000 1.403 436 I HN 0.339 nan 8.210 nan 0.000 0.539 437 I N 5.866 126.442 120.570 0.010 0.000 2.439 437 I HA 0.466 4.636 4.170 0.001 0.000 0.285 437 I C 0.604 176.727 176.117 0.010 0.000 1.021 437 I CA -0.828 60.477 61.300 0.007 0.000 1.091 437 I CB 1.477 39.480 38.000 0.005 0.000 1.242 437 I HN 0.742 nan 8.210 nan 0.000 0.439 438 A N 0.000 122.824 122.820 0.007 0.000 2.254 438 A HA 0.000 4.320 4.320 0.001 0.000 0.244 438 A CA 0.000 52.041 52.037 0.007 0.000 0.836 438 A CB 0.000 19.003 19.000 0.005 0.000 0.831 438 A HN 0.000 nan 8.150 nan 0.000 0.486