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 2oxc_1_B DATA FIRST_RESID 62 DATA SEQUENCE ADFESLLLSR PVLEGLRAAG FERPSPVQLK AIPLGRCGLD LIVQAKSGTG DATA SEQUENCE KTCVFSTIAL DSLVLENLST QILILAPTRE IAVQIHSVIT AIGIKMEGLE DATA SEQUENCE CHVFIGGTPL SQDKTRLKKC HIAVGSPGRI KQLIELDYLN PGSIRLFILD DATA SEQUENCE EADKLLEEGS FQEQINWIYS SLPASKQMLA VSATYPEFLA NALTKYMRDP DATA SEQUENCE TFVRL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.509 177.584 -0.124 0.000 1.274 62 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 62 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 63 D N -1.344 118.993 120.400 -0.105 0.000 2.449 63 D HA 0.642 5.282 4.640 -0.001 0.000 0.250 63 D C 0.281 176.503 176.300 -0.131 0.000 1.050 63 D CA -0.614 53.320 54.000 -0.110 0.000 1.024 63 D CB 0.169 40.967 40.800 -0.004 0.000 1.218 63 D HN 0.255 nan 8.370 nan 0.000 0.566 64 F N -0.394 119.560 119.950 0.006 0.000 2.234 64 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 64 F C 2.099 177.895 175.800 -0.007 0.000 1.087 64 F CA 0.842 58.840 58.000 -0.003 0.000 1.340 64 F CB -0.038 38.959 39.000 -0.004 0.000 1.031 64 F HN 0.288 nan 8.300 nan 0.000 0.500 65 E N -0.023 120.274 120.200 0.161 0.000 2.153 65 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 65 E C 2.294 178.927 176.600 0.056 0.000 0.988 65 E CA 1.444 57.898 56.400 0.091 0.000 0.811 65 E CB -0.473 29.265 29.700 0.064 0.000 0.746 65 E HN 0.319 nan 8.360 nan 0.000 0.466 66 S N 0.031 115.752 115.700 0.035 0.000 2.474 66 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 66 S C 1.701 176.309 174.600 0.014 0.000 0.997 66 S CA 0.491 58.699 58.200 0.012 0.000 0.949 66 S CB -0.273 62.920 63.200 -0.011 0.000 0.766 66 S HN 0.223 nan 8.310 nan 0.000 0.517 67 L N 0.781 122.024 121.223 0.034 0.000 2.599 67 L HA 0.325 4.665 4.340 -0.001 0.000 0.230 67 L C 0.508 177.404 176.870 0.044 0.000 1.141 67 L CA 0.072 54.937 54.840 0.041 0.000 0.877 67 L CB -0.705 41.400 42.059 0.076 0.000 1.009 67 L HN 0.289 nan 8.230 nan 0.000 0.447 68 L N -0.743 120.505 121.223 0.042 0.000 3.865 68 L HA -0.235 4.104 4.340 -0.001 0.000 0.408 68 L C 0.152 177.037 176.870 0.025 0.000 1.209 68 L CA 0.031 54.888 54.840 0.028 0.000 0.940 68 L CB -2.094 39.976 42.059 0.018 0.000 1.971 68 L HN 0.225 nan 8.230 nan 0.000 0.899 69 L N -0.024 121.220 121.223 0.035 0.000 2.464 69 L HA 0.235 4.574 4.340 -0.001 0.000 0.264 69 L C 1.354 178.224 176.870 -0.000 0.000 1.199 69 L CA 0.516 55.364 54.840 0.015 0.000 0.818 69 L CB 0.876 42.943 42.059 0.013 0.000 1.102 69 L HN 0.368 nan 8.230 nan 0.000 0.473 70 S N 1.065 116.756 115.700 -0.016 0.000 2.573 70 S HA 0.065 4.534 4.470 -0.001 0.000 0.277 70 S C 1.051 175.636 174.600 -0.025 0.000 1.346 70 S CA -0.386 57.803 58.200 -0.020 0.000 1.034 70 S CB 0.896 64.079 63.200 -0.028 0.000 0.879 70 S HN 0.723 nan 8.310 nan 0.000 0.528 71 R N 1.750 122.238 120.500 -0.020 0.000 2.096 71 R HA -0.072 4.268 4.340 -0.001 0.000 0.240 71 R C -0.984 175.296 176.300 -0.033 0.000 1.139 71 R CA 1.817 57.905 56.100 -0.020 0.000 0.952 71 R CB -1.694 28.597 30.300 -0.013 0.000 0.854 71 R HN 0.561 nan 8.270 nan 0.000 0.436 72 P HA -0.121 nan 4.420 nan 0.000 0.216 72 P C 1.293 178.551 177.300 -0.071 0.000 1.150 72 P CA 1.063 64.133 63.100 -0.050 0.000 0.837 72 P CB 0.053 31.722 31.700 -0.051 0.000 0.786 73 V N -0.717 119.148 119.914 -0.082 0.000 2.379 73 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 73 V C 2.454 178.458 176.094 -0.150 0.000 1.044 73 V CA 1.387 63.614 62.300 -0.122 0.000 1.036 73 V CB -1.195 30.556 31.823 -0.119 0.000 0.664 73 V HN 0.048 nan 8.190 nan 0.000 0.453 74 L N -0.164 120.997 121.223 -0.103 0.000 2.012 74 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 74 L C 2.619 179.439 176.870 -0.084 0.000 1.073 74 L CA 1.934 56.720 54.840 -0.090 0.000 0.748 74 L CB -0.642 41.406 42.059 -0.019 0.000 0.891 74 L HN 0.401 nan 8.230 nan 0.000 0.431 75 E N -0.256 119.909 120.200 -0.058 0.000 2.106 75 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 75 E C 2.221 178.792 176.600 -0.049 0.000 0.984 75 E CA 0.926 57.302 56.400 -0.040 0.000 0.806 75 E CB -0.271 29.412 29.700 -0.029 0.000 0.750 75 E HN 0.570 nan 8.360 nan 0.000 0.458 76 G N 1.464 110.220 108.800 -0.074 0.000 2.418 76 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 76 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 76 G C 1.603 176.462 174.900 -0.068 0.000 1.158 76 G CA 0.438 45.494 45.100 -0.073 0.000 0.771 76 G HN 0.070 nan 8.290 nan 0.000 0.545 77 L N -0.324 120.802 121.223 -0.162 0.000 2.012 77 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 77 L C 3.195 180.090 176.870 0.042 0.000 1.073 77 L CA 1.045 55.773 54.840 -0.187 0.000 0.748 77 L CB -0.337 41.347 42.059 -0.624 0.000 0.891 77 L HN 0.067 nan 8.230 nan 0.000 0.431 78 R N -0.038 120.456 120.500 -0.012 0.000 2.083 78 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 78 R C 2.275 178.594 176.300 0.031 0.000 1.137 78 R CA 1.694 57.815 56.100 0.034 0.000 0.951 78 R CB -0.848 29.465 30.300 0.022 0.000 0.851 78 R HN 0.406 nan 8.270 nan 0.000 0.434 79 A N 0.675 123.506 122.820 0.017 0.000 1.933 79 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 79 A C 2.153 179.747 177.584 0.018 0.000 1.175 79 A CA 1.793 53.836 52.037 0.010 0.000 0.628 79 A CB -0.445 18.554 19.000 -0.001 0.000 0.814 79 A HN 0.373 nan 8.150 nan 0.000 0.444 80 A N -1.893 120.970 122.820 0.072 0.000 2.235 80 A HA 0.399 4.718 4.320 -0.001 0.000 0.208 80 A C 1.747 179.269 177.584 -0.104 0.000 1.172 80 A CA 1.237 53.327 52.037 0.089 0.000 0.786 80 A CB -0.951 18.256 19.000 0.345 0.000 0.804 80 A HN 1.924 nan 8.150 nan 0.000 0.479 81 G N -2.018 106.729 108.800 -0.089 0.000 2.141 81 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.242 81 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.242 81 G C -0.097 174.637 174.900 -0.276 0.000 0.982 81 G CA 0.004 44.987 45.100 -0.196 0.000 0.662 81 G HN 0.381 nan 8.290 nan 0.000 0.527 82 F N 1.854 121.792 119.950 -0.020 0.000 2.406 82 F HA 0.441 4.968 4.527 -0.001 0.000 0.358 82 F C 1.457 177.347 175.800 0.150 0.000 1.161 82 F CA -0.310 57.713 58.000 0.038 0.000 1.185 82 F CB 0.625 39.556 39.000 -0.116 0.000 1.421 82 F HN 0.210 nan 8.300 nan 0.000 0.576 83 E N 1.617 121.988 120.200 0.285 0.000 2.042 83 E HA 0.074 4.423 4.350 -0.001 0.000 0.189 83 E C 0.584 177.374 176.600 0.317 0.000 0.974 83 E CA 0.664 57.205 56.400 0.236 0.000 0.806 83 E CB 0.364 30.130 29.700 0.108 0.000 0.769 83 E HN 0.268 nan 8.360 nan 0.000 0.451 84 R N 0.736 121.380 120.500 0.241 0.000 2.725 84 R HA 0.353 4.692 4.340 -0.001 0.000 0.277 84 R C -2.681 173.479 176.300 -0.234 0.000 0.987 84 R CA -2.475 53.605 56.100 -0.033 0.000 0.901 84 R CB 1.077 31.347 30.300 -0.050 0.000 1.207 84 R HN 0.021 nan 8.270 nan 0.000 0.463 85 P HA 0.029 nan 4.420 nan 0.000 0.271 85 P C -0.023 177.144 177.300 -0.222 0.000 1.216 85 P CA -0.124 62.563 63.100 -0.689 0.000 0.776 85 P CB 0.656 31.820 31.700 -0.893 0.000 0.881 86 S N 2.737 118.396 115.700 -0.069 0.000 2.624 86 S HA 0.225 4.694 4.470 -0.001 0.000 0.263 86 S C -1.627 172.946 174.600 -0.046 0.000 1.287 86 S CA -0.938 57.246 58.200 -0.026 0.000 0.990 86 S CB -0.198 63.018 63.200 0.027 0.000 0.950 86 S HN 0.229 nan 8.310 nan 0.000 0.561 87 P HA -0.117 nan 4.420 nan 0.000 0.216 87 P C 1.636 178.925 177.300 -0.019 0.000 1.153 87 P CA 0.724 63.808 63.100 -0.028 0.000 0.858 87 P CB -0.093 31.598 31.700 -0.015 0.000 0.789 88 V N -0.752 119.159 119.914 -0.005 0.000 2.515 88 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 88 V C 2.214 178.309 176.094 0.002 0.000 1.058 88 V CA 1.898 64.200 62.300 0.004 0.000 1.064 88 V CB -0.901 30.932 31.823 0.016 0.000 0.675 88 V HN 0.111 nan 8.190 nan 0.000 0.461 89 Q N -0.570 119.229 119.800 -0.001 0.000 2.079 89 Q HA -0.137 4.203 4.340 -0.001 0.000 0.200 89 Q C 2.219 178.203 176.000 -0.027 0.000 0.974 89 Q CA 1.829 57.635 55.803 0.005 0.000 0.840 89 Q CB -0.211 28.545 28.738 0.031 0.000 0.898 89 Q HN 0.562 nan 8.270 nan 0.000 0.430 90 L N 0.553 121.736 121.223 -0.067 0.000 2.079 90 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 90 L C 2.203 179.052 176.870 -0.034 0.000 1.081 90 L CA 1.407 56.203 54.840 -0.073 0.000 0.752 90 L CB -0.249 41.760 42.059 -0.084 0.000 0.896 90 L HN 0.158 nan 8.230 nan 0.000 0.433 91 K N -0.496 119.892 120.400 -0.020 0.000 2.021 91 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 91 K C 2.192 178.792 176.600 -0.000 0.000 1.047 91 K CA 1.187 57.469 56.287 -0.008 0.000 0.943 91 K CB -0.184 32.314 32.500 -0.003 0.000 0.725 91 K HN 0.228 nan 8.250 nan 0.000 0.439 92 A N 1.191 124.014 122.820 0.005 0.000 1.975 92 A HA 0.002 4.322 4.320 -0.001 0.000 0.215 92 A C 2.073 179.668 177.584 0.017 0.000 1.170 92 A CA 0.744 52.788 52.037 0.011 0.000 0.656 92 A CB -0.430 18.581 19.000 0.018 0.000 0.821 92 A HN 0.120 nan 8.150 nan 0.000 0.449 93 I N 0.206 120.789 120.570 0.023 0.000 2.142 93 I HA -0.160 4.009 4.170 -0.001 0.000 0.240 93 I C -0.587 175.545 176.117 0.025 0.000 1.078 93 I CA 1.394 62.714 61.300 0.033 0.000 1.343 93 I CB -1.139 36.897 38.000 0.060 0.000 1.046 93 I HN 0.198 nan 8.210 nan 0.000 0.405 94 P HA -0.153 nan 4.420 nan 0.000 0.215 94 P C 1.946 179.252 177.300 0.010 0.000 1.153 94 P CA 1.457 64.565 63.100 0.013 0.000 0.853 94 P CB -0.022 31.683 31.700 0.007 0.000 0.788 95 L N -1.176 120.052 121.223 0.008 0.000 2.046 95 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 95 L C 2.658 179.532 176.870 0.006 0.000 1.077 95 L CA 1.921 56.764 54.840 0.005 0.000 0.747 95 L CB -1.615 40.444 42.059 0.000 0.000 0.896 95 L HN 0.085 nan 8.230 nan 0.000 0.432 96 G N -0.360 108.447 108.800 0.011 0.000 2.402 96 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 96 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 96 G C 1.717 176.627 174.900 0.016 0.000 1.162 96 G CA 0.291 45.400 45.100 0.015 0.000 0.777 96 G HN 0.258 nan 8.290 nan 0.000 0.539 97 R N -0.065 120.444 120.500 0.016 0.000 2.127 97 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 97 R C 2.570 178.877 176.300 0.011 0.000 1.134 97 R CA 1.458 57.566 56.100 0.013 0.000 0.975 97 R CB -0.706 29.602 30.300 0.013 0.000 0.865 97 R HN 0.575 nan 8.270 nan 0.000 0.447 98 C N -0.987 118.319 119.300 0.010 0.000 2.573 98 C HA 0.400 4.860 4.460 -0.001 0.000 0.273 98 C C 1.473 176.468 174.990 0.009 0.000 1.346 98 C CA -0.140 58.884 59.018 0.009 0.000 1.702 98 C CB -0.735 27.009 27.740 0.008 0.000 1.751 98 C HN 0.661 nan 8.230 nan 0.000 0.583 99 G N 0.730 109.537 108.800 0.011 0.000 2.157 99 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 99 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 99 G C -0.129 174.778 174.900 0.011 0.000 0.979 99 G CA 0.251 45.358 45.100 0.013 0.000 0.650 99 G HN 0.660 nan 8.290 nan 0.000 0.529 100 L N 1.234 122.460 121.223 0.005 0.000 2.426 100 L HA 0.321 4.660 4.340 -0.001 0.000 0.271 100 L C 0.207 177.071 176.870 -0.011 0.000 1.169 100 L CA -0.740 54.098 54.840 -0.003 0.000 0.836 100 L CB 0.384 42.438 42.059 -0.010 0.000 1.112 100 L HN 0.020 nan 8.230 nan 0.000 0.465 101 D N 3.704 124.095 120.400 -0.015 0.000 2.425 101 D HA 0.312 4.951 4.640 -0.001 0.000 0.247 101 D C -0.281 175.964 176.300 -0.091 0.000 1.147 101 D CA 0.402 54.383 54.000 -0.032 0.000 0.879 101 D CB 0.798 41.585 40.800 -0.020 0.000 1.179 101 D HN 0.216 nan 8.370 nan 0.000 0.456 102 L N 2.663 123.824 121.223 -0.103 0.000 2.365 102 L HA 0.517 4.857 4.340 -0.001 0.000 0.273 102 L C -0.036 176.709 176.870 -0.208 0.000 1.000 102 L CA -0.873 53.876 54.840 -0.153 0.000 0.819 102 L CB 1.774 43.785 42.059 -0.080 0.000 1.284 102 L HN 0.150 nan 8.230 nan 0.000 0.418 103 I N 3.332 123.691 120.570 -0.352 0.000 2.354 103 I HA 0.287 4.457 4.170 -0.001 0.000 0.286 103 I C -0.579 175.418 176.117 -0.200 0.000 1.007 103 I CA -0.632 60.471 61.300 -0.329 0.000 1.167 103 I CB 1.874 39.511 38.000 -0.605 0.000 1.320 103 I HN 0.201 nan 8.210 nan 0.000 0.458 104 V N 6.392 126.258 119.914 -0.081 0.000 2.333 104 V HA 0.277 4.396 4.120 -0.001 0.000 0.274 104 V C 0.058 176.156 176.094 0.006 0.000 1.028 104 V CA -0.521 61.767 62.300 -0.020 0.000 0.851 104 V CB 1.211 33.047 31.823 0.021 0.000 1.000 104 V HN 0.647 nan 8.190 nan 0.000 0.456 105 Q N 4.161 123.965 119.800 0.006 0.000 2.368 105 Q HA 0.760 5.100 4.340 -0.001 0.000 0.263 105 Q C -0.844 175.177 176.000 0.035 0.000 1.009 105 Q CA -0.251 55.569 55.803 0.028 0.000 0.818 105 Q CB 1.780 30.525 28.738 0.012 0.000 1.239 105 Q HN 0.896 nan 8.270 nan 0.000 0.464 106 A N 3.810 126.657 122.820 0.046 0.000 2.608 106 A HA 0.490 4.809 4.320 -0.001 0.000 0.292 106 A C -1.063 176.550 177.584 0.047 0.000 1.066 106 A CA -0.899 51.163 52.037 0.041 0.000 0.676 106 A CB 0.979 19.999 19.000 0.034 0.000 1.277 106 A HN 0.760 nan 8.150 nan 0.000 0.413 107 K N 0.516 120.941 120.400 0.041 0.000 2.286 107 K HA 0.428 4.747 4.320 -0.001 0.000 0.256 107 K C 0.454 177.081 176.600 0.045 0.000 0.999 107 K CA 0.242 56.555 56.287 0.043 0.000 0.908 107 K CB 0.397 32.918 32.500 0.035 0.000 0.981 107 K HN 0.576 nan 8.250 nan 0.000 0.500 108 S N -0.079 115.650 115.700 0.047 0.000 2.558 108 S HA 0.259 4.728 4.470 -0.001 0.000 0.288 108 S C 1.077 175.701 174.600 0.040 0.000 1.318 108 S CA 0.937 59.166 58.200 0.048 0.000 1.056 108 S CB -0.657 62.572 63.200 0.048 0.000 0.853 108 S HN 1.062 nan 8.310 nan 0.000 0.505 109 G N 2.769 111.592 108.800 0.040 0.000 2.176 109 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 109 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 109 G C 0.706 175.627 174.900 0.035 0.000 0.979 109 G CA 0.931 46.052 45.100 0.035 0.000 0.641 109 G HN 1.265 nan 8.290 nan 0.000 0.530 110 T N -2.063 112.513 114.554 0.036 0.000 3.088 110 T HA 0.429 4.779 4.350 -0.001 0.000 0.259 110 T C 2.142 176.865 174.700 0.039 0.000 1.122 110 T CA 1.554 63.674 62.100 0.034 0.000 1.095 110 T CB 0.393 69.280 68.868 0.031 0.000 0.930 110 T HN 2.180 nan 8.240 nan 0.000 0.508 111 G N 1.380 110.204 108.800 0.040 0.000 2.141 111 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.164 111 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.164 111 G C 0.645 175.543 174.900 -0.004 0.000 1.009 111 G CA 0.107 45.232 45.100 0.042 0.000 0.677 111 G HN 0.484 nan 8.290 nan 0.000 0.508 112 K N -0.234 120.165 120.400 -0.002 0.000 2.097 112 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 112 K C 2.521 179.023 176.600 -0.163 0.000 1.050 112 K CA 1.688 57.974 56.287 -0.002 0.000 0.938 112 K CB -0.216 32.330 32.500 0.078 0.000 0.718 112 K HN 0.329 nan 8.250 nan 0.000 0.442 113 T N 1.068 115.464 114.554 -0.265 0.000 2.746 113 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 113 T C 2.169 176.373 174.700 -0.827 0.000 1.039 113 T CA 1.260 62.911 62.100 -0.749 0.000 1.142 113 T CB -0.443 68.227 68.868 -0.330 0.000 0.866 113 T HN 0.302 nan 8.240 nan 0.000 0.444 114 C N 1.038 120.107 119.300 -0.385 0.000 2.435 114 C HA 0.024 4.483 4.460 -0.001 0.000 0.279 114 C C 2.831 177.637 174.990 -0.307 0.000 1.321 114 C CA -0.137 58.668 59.018 -0.355 0.000 1.752 114 C CB -1.263 26.339 27.740 -0.229 0.000 1.959 114 C HN 0.350 nan 8.230 nan 0.000 0.500 115 V N 2.169 121.962 119.914 -0.202 0.000 2.231 115 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 115 V C 2.171 178.237 176.094 -0.047 0.000 1.054 115 V CA 2.870 65.124 62.300 -0.078 0.000 1.015 115 V CB -0.925 30.900 31.823 0.003 0.000 0.638 115 V HN 0.659 nan 8.190 nan 0.000 0.444 116 F N 0.409 120.342 119.950 -0.028 0.000 2.325 116 F HA 0.022 4.548 4.527 -0.001 0.000 0.299 116 F C 2.323 178.097 175.800 -0.043 0.000 1.090 116 F CA 1.160 59.142 58.000 -0.030 0.000 1.392 116 F CB -1.414 37.572 39.000 -0.024 0.000 1.053 116 F HN 0.008 nan 8.300 nan 0.000 0.521 117 S N 0.391 115.984 115.700 -0.178 0.000 2.383 117 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 117 S C 1.953 176.491 174.600 -0.104 0.000 1.026 117 S CA 1.740 59.878 58.200 -0.103 0.000 0.981 117 S CB -0.707 62.327 63.200 -0.277 0.000 0.818 117 S HN 0.546 nan 8.310 nan 0.000 0.472 118 T N 2.475 116.934 114.554 -0.159 0.000 2.812 118 T HA 0.118 4.467 4.350 -0.001 0.000 0.264 118 T C 1.765 176.428 174.700 -0.062 0.000 1.042 118 T CA 0.835 62.844 62.100 -0.152 0.000 1.140 118 T CB -0.339 68.419 68.868 -0.183 0.000 0.870 118 T HN 0.281 nan 8.240 nan 0.000 0.445 119 I N 1.514 122.078 120.570 -0.009 0.000 2.163 119 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 119 I C 2.911 179.042 176.117 0.024 0.000 1.085 119 I CA 1.176 62.489 61.300 0.021 0.000 1.347 119 I CB -0.498 37.534 38.000 0.052 0.000 1.044 119 I HN 0.194 nan 8.210 nan 0.000 0.408 120 A N 0.996 123.845 122.820 0.050 0.000 1.865 120 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 120 A C 2.302 179.889 177.584 0.005 0.000 1.191 120 A CA 1.591 53.657 52.037 0.049 0.000 0.623 120 A CB -1.003 18.054 19.000 0.096 0.000 0.826 120 A HN 0.377 nan 8.150 nan 0.000 0.444 121 L N -0.829 120.379 121.223 -0.026 0.000 2.083 121 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 121 L C 2.339 179.173 176.870 -0.060 0.000 1.083 121 L CA 1.793 56.597 54.840 -0.060 0.000 0.752 121 L CB -0.530 41.473 42.059 -0.094 0.000 0.899 121 L HN 0.447 nan 8.230 nan 0.000 0.433 122 D N -0.682 119.688 120.400 -0.049 0.000 2.219 122 D HA -0.156 4.484 4.640 -0.001 0.000 0.205 122 D C 2.210 178.495 176.300 -0.026 0.000 0.970 122 D CA 1.123 55.099 54.000 -0.040 0.000 0.851 122 D CB 0.193 40.975 40.800 -0.031 0.000 0.943 122 D HN 0.267 nan 8.370 nan 0.000 0.488 123 S N -0.805 114.885 115.700 -0.016 0.000 2.527 123 S HA 0.017 4.486 4.470 -0.001 0.000 0.222 123 S C 0.716 175.309 174.600 -0.011 0.000 0.985 123 S CA -0.506 57.691 58.200 -0.006 0.000 0.921 123 S CB -0.166 63.040 63.200 0.009 0.000 0.772 123 S HN 0.163 nan 8.310 nan 0.000 0.529 124 L N 2.841 124.046 121.223 -0.030 0.000 2.416 124 L HA 0.379 4.718 4.340 -0.001 0.000 0.272 124 L C -0.577 176.261 176.870 -0.053 0.000 1.161 124 L CA -0.027 54.785 54.840 -0.046 0.000 0.845 124 L CB 1.236 43.233 42.059 -0.103 0.000 1.119 124 L HN 0.113 nan 8.230 nan 0.000 0.464 125 V N 7.381 127.278 119.914 -0.028 0.000 2.288 125 V HA 0.123 4.243 4.120 -0.001 0.000 0.266 125 V C 1.302 177.381 176.094 -0.025 0.000 1.048 125 V CA -0.266 62.024 62.300 -0.016 0.000 0.842 125 V CB 0.728 32.561 31.823 0.016 0.000 1.064 125 V HN 0.811 nan 8.190 nan 0.000 0.472 126 L N 2.678 123.850 121.223 -0.086 0.000 2.083 126 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 126 L C 2.172 179.096 176.870 0.089 0.000 1.083 126 L CA 1.480 56.236 54.840 -0.140 0.000 0.752 126 L CB 0.006 41.986 42.059 -0.132 0.000 0.899 126 L HN 0.619 nan 8.230 nan 0.000 0.433 127 E N -0.682 119.555 120.200 0.063 0.000 2.274 127 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 127 E C 0.628 177.285 176.600 0.096 0.000 0.996 127 E CA 0.180 56.626 56.400 0.077 0.000 0.840 127 E CB -0.200 29.524 29.700 0.039 0.000 0.772 127 E HN 0.220 nan 8.360 nan 0.000 0.491 128 N N 0.896 119.664 118.700 0.112 0.000 2.406 128 N HA 0.042 4.782 4.740 -0.001 0.000 0.251 128 N C 0.151 175.750 175.510 0.148 0.000 1.069 128 N CA 0.048 53.158 53.050 0.101 0.000 0.947 128 N CB 0.575 39.108 38.487 0.077 0.000 1.111 128 N HN 0.037 nan 8.380 nan 0.000 0.497 129 L N 1.005 122.259 121.223 0.051 0.000 2.552 129 L HA 0.096 4.436 4.340 -0.001 0.000 0.227 129 L C 0.665 177.461 176.870 -0.124 0.000 1.146 129 L CA 0.145 54.934 54.840 -0.085 0.000 0.858 129 L CB -0.405 41.611 42.059 -0.071 0.000 0.969 129 L HN 0.343 nan 8.230 nan 0.000 0.451 130 S N -0.141 115.545 115.700 -0.023 0.000 2.593 130 S HA 0.095 4.565 4.470 -0.001 0.000 0.269 130 S C 0.542 175.150 174.600 0.013 0.000 1.334 130 S CA -0.394 57.797 58.200 -0.014 0.000 1.015 130 S CB 0.874 64.075 63.200 0.002 0.000 0.912 130 S HN 0.127 nan 8.310 nan 0.000 0.541 131 T N 3.003 117.564 114.554 0.011 0.000 2.769 131 T HA 0.103 4.453 4.350 -0.001 0.000 0.293 131 T C 0.936 175.666 174.700 0.050 0.000 0.931 131 T CA 0.049 62.176 62.100 0.044 0.000 1.139 131 T CB 0.304 69.187 68.868 0.026 0.000 0.881 131 T HN 0.585 nan 8.240 nan 0.000 0.532 132 Q N 2.230 122.081 119.800 0.085 0.000 2.378 132 Q HA 0.343 4.682 4.340 -0.001 0.000 0.229 132 Q C 0.167 176.205 176.000 0.063 0.000 0.882 132 Q CA 0.468 56.311 55.803 0.067 0.000 0.936 132 Q CB 0.715 29.502 28.738 0.082 0.000 1.092 132 Q HN 0.635 nan 8.270 nan 0.000 0.535 133 I N 1.096 121.718 120.570 0.086 0.000 2.569 133 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 133 I C -1.571 174.614 176.117 0.113 0.000 1.088 133 I CA -1.139 60.218 61.300 0.094 0.000 1.047 133 I CB 2.283 40.340 38.000 0.095 0.000 1.237 133 I HN -0.073 nan 8.210 nan 0.000 0.421 134 L N 7.918 129.224 121.223 0.139 0.000 2.356 134 L HA 0.668 5.008 4.340 -0.001 0.000 0.277 134 L C -1.223 175.764 176.870 0.194 0.000 0.996 134 L CA -0.153 54.792 54.840 0.176 0.000 0.822 134 L CB 1.476 43.634 42.059 0.165 0.000 1.256 134 L HN 0.406 nan 8.230 nan 0.000 0.413 135 I N 6.099 126.739 120.570 0.117 0.000 2.466 135 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 135 I C -0.872 175.246 176.117 0.002 0.000 1.026 135 I CA -0.637 60.656 61.300 -0.011 0.000 1.078 135 I CB 1.801 39.786 38.000 -0.024 0.000 1.249 135 I HN 0.442 nan 8.210 nan 0.000 0.429 136 L N 5.503 126.673 121.223 -0.089 0.000 2.325 136 L HA 0.856 5.195 4.340 -0.001 0.000 0.278 136 L C 0.006 176.827 176.870 -0.083 0.000 1.023 136 L CA -0.548 54.252 54.840 -0.066 0.000 0.811 136 L CB 1.840 43.856 42.059 -0.073 0.000 1.249 136 L HN 0.693 nan 8.230 nan 0.000 0.431 137 A N 3.574 126.366 122.820 -0.047 0.000 2.435 137 A HA 0.765 5.085 4.320 -0.001 0.000 0.304 137 A C -2.256 175.321 177.584 -0.011 0.000 1.064 137 A CA -1.265 50.771 52.037 -0.002 0.000 0.727 137 A CB 1.644 20.670 19.000 0.044 0.000 1.284 137 A HN 0.540 nan 8.150 nan 0.000 0.415 138 P HA 0.042 nan 4.420 nan 0.000 0.231 138 P C 0.500 177.910 177.300 0.183 0.000 1.168 138 P CA 1.245 64.448 63.100 0.172 0.000 0.779 138 P CB 0.158 31.985 31.700 0.211 0.000 0.844 139 T N -4.325 110.295 114.554 0.110 0.000 2.896 139 T HA 0.444 4.794 4.350 -0.001 0.000 0.297 139 T C 1.049 175.788 174.700 0.065 0.000 1.108 139 T CA -0.891 61.269 62.100 0.100 0.000 1.004 139 T CB 2.155 71.079 68.868 0.093 0.000 1.159 139 T HN -0.214 nan 8.240 nan 0.000 0.499 140 R N 0.510 121.045 120.500 0.058 0.000 2.091 140 R HA -0.078 4.262 4.340 -0.001 0.000 0.238 140 R C 2.295 178.618 176.300 0.038 0.000 1.136 140 R CA 1.840 57.963 56.100 0.039 0.000 0.959 140 R CB -0.317 30.002 30.300 0.033 0.000 0.856 140 R HN 0.863 nan 8.270 nan 0.000 0.437 141 E N 1.022 121.249 120.200 0.045 0.000 2.077 141 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 141 E C 1.906 178.540 176.600 0.057 0.000 0.989 141 E CA 1.072 57.499 56.400 0.045 0.000 0.800 141 E CB 0.019 29.746 29.700 0.045 0.000 0.746 141 E HN 0.307 nan 8.360 nan 0.000 0.452 142 I N 0.832 121.443 120.570 0.068 0.000 2.315 142 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 142 I C 2.550 178.723 176.117 0.094 0.000 1.117 142 I CA 0.819 62.170 61.300 0.086 0.000 1.404 142 I CB -0.310 37.747 38.000 0.095 0.000 1.071 142 I HN 0.171 nan 8.210 nan 0.000 0.419 143 A N 0.570 123.435 122.820 0.076 0.000 1.892 143 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 143 A C 2.434 180.071 177.584 0.089 0.000 1.188 143 A CA 2.048 54.131 52.037 0.078 0.000 0.631 143 A CB -1.010 18.018 19.000 0.047 0.000 0.822 143 A HN 0.249 nan 8.150 nan 0.000 0.447 144 V N 0.016 119.967 119.914 0.062 0.000 2.358 144 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 144 V C 2.704 178.869 176.094 0.118 0.000 1.047 144 V CA 2.174 64.514 62.300 0.067 0.000 1.035 144 V CB -0.803 31.034 31.823 0.023 0.000 0.658 144 V HN 0.784 nan 8.190 nan 0.000 0.452 145 Q N -0.057 119.800 119.800 0.095 0.000 2.096 145 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 145 Q C 2.236 178.295 176.000 0.098 0.000 0.982 145 Q CA 2.228 58.085 55.803 0.089 0.000 0.850 145 Q CB -0.210 28.574 28.738 0.078 0.000 0.901 145 Q HN 0.646 nan 8.270 nan 0.000 0.422 146 I N 0.266 120.916 120.570 0.132 0.000 2.179 146 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 146 I C 2.718 178.909 176.117 0.123 0.000 1.088 146 I CA 1.450 62.841 61.300 0.152 0.000 1.357 146 I CB -0.661 37.489 38.000 0.249 0.000 1.051 146 I HN 0.427 nan 8.210 nan 0.000 0.409 147 H N 0.896 119.992 119.070 0.044 0.000 2.352 147 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 147 H C 2.289 177.615 175.328 -0.004 0.000 1.097 147 H CA 1.990 58.043 56.048 0.007 0.000 1.311 147 H CB 0.233 29.985 29.762 -0.016 0.000 1.377 147 H HN 0.231 nan 8.280 nan 0.000 0.504 148 S N -0.143 115.584 115.700 0.046 0.000 2.356 148 S HA -0.106 4.364 4.470 -0.001 0.000 0.223 148 S C 2.501 177.072 174.600 -0.048 0.000 1.032 148 S CA 1.124 59.320 58.200 -0.006 0.000 1.005 148 S CB -0.313 62.922 63.200 0.058 0.000 0.867 148 S HN 0.220 nan 8.310 nan 0.000 0.449 149 V N 2.112 122.014 119.914 -0.019 0.000 2.295 149 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 149 V C 2.082 178.124 176.094 -0.087 0.000 1.049 149 V CA 1.534 63.822 62.300 -0.021 0.000 1.024 149 V CB -0.638 31.159 31.823 -0.043 0.000 0.648 149 V HN 0.441 nan 8.190 nan 0.000 0.447 150 I N -0.079 120.425 120.570 -0.110 0.000 2.226 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 150 I C 2.547 178.564 176.117 -0.167 0.000 1.100 150 I CA 1.889 63.111 61.300 -0.130 0.000 1.374 150 I CB -0.617 37.330 38.000 -0.087 0.000 1.057 150 I HN 0.323 nan 8.210 nan 0.000 0.413 151 T N 0.652 115.059 114.554 -0.244 0.000 2.746 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 151 T C 1.995 176.619 174.700 -0.127 0.000 1.039 151 T CA 1.468 63.425 62.100 -0.238 0.000 1.142 151 T CB -0.226 68.423 68.868 -0.365 0.000 0.866 151 T HN 0.481 nan 8.240 nan 0.000 0.444 152 A N 1.061 123.829 122.820 -0.086 0.000 1.872 152 A HA 0.078 4.397 4.320 -0.001 0.000 0.214 152 A C 2.243 179.812 177.584 -0.024 0.000 1.187 152 A CA 0.995 53.017 52.037 -0.025 0.000 0.614 152 A CB -0.648 18.373 19.000 0.035 0.000 0.826 152 A HN 0.511 nan 8.150 nan 0.000 0.442 153 I N -0.220 120.312 120.570 -0.063 0.000 2.493 153 I HA -0.129 4.040 4.170 -0.001 0.000 0.254 153 I C 2.216 178.259 176.117 -0.124 0.000 1.160 153 I CA 1.012 62.233 61.300 -0.131 0.000 1.445 153 I CB -0.280 37.554 38.000 -0.277 0.000 1.086 153 I HN 0.398 nan 8.210 nan 0.000 0.433 154 G N 0.303 109.035 108.800 -0.112 0.000 3.181 154 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.219 154 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.219 154 G C 1.326 176.179 174.900 -0.079 0.000 1.182 154 G CA -0.199 44.840 45.100 -0.102 0.000 0.791 154 G HN 0.203 nan 8.290 nan 0.000 0.537 155 I N 0.100 120.630 120.570 -0.066 0.000 2.567 155 I HA -0.018 4.152 4.170 -0.001 0.000 0.257 155 I C 1.748 177.841 176.117 -0.039 0.000 1.184 155 I CA 1.006 62.278 61.300 -0.047 0.000 1.451 155 I CB 0.293 38.272 38.000 -0.034 0.000 1.089 155 I HN -0.092 nan 8.210 nan 0.000 0.441 156 K N -0.110 120.263 120.400 -0.045 0.000 2.444 156 K HA 0.208 4.528 4.320 -0.001 0.000 0.193 156 K C 0.190 176.766 176.600 -0.040 0.000 1.024 156 K CA 0.276 56.540 56.287 -0.038 0.000 1.077 156 K CB -0.217 32.260 32.500 -0.039 0.000 0.833 156 K HN 0.326 nan 8.250 nan 0.000 0.517 157 M N 1.876 121.446 119.600 -0.050 0.000 2.152 157 M HA 0.141 4.621 4.480 -0.001 0.000 0.354 157 M C -0.008 176.269 176.300 -0.038 0.000 1.173 157 M CA -0.180 55.087 55.300 -0.055 0.000 1.110 157 M CB 0.917 33.467 32.600 -0.083 0.000 1.366 157 M HN -0.023 nan 8.290 nan 0.000 0.415 158 E N 2.026 122.213 120.200 -0.022 0.000 2.417 158 E HA 0.160 4.509 4.350 -0.001 0.000 0.261 158 E C 1.057 177.668 176.600 0.019 0.000 1.000 158 E CA 0.894 57.294 56.400 -0.001 0.000 0.919 158 E CB 0.434 30.135 29.700 0.003 0.000 0.955 158 E HN 0.937 nan 8.360 nan 0.000 0.455 159 G N 3.692 112.518 108.800 0.043 0.000 2.159 159 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.256 159 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.256 159 G C 0.045 175.046 174.900 0.169 0.000 0.977 159 G CA 0.177 45.336 45.100 0.097 0.000 0.652 159 G HN 0.562 nan 8.290 nan 0.000 0.531 160 L N 1.269 122.540 121.223 0.080 0.000 2.513 160 L HA 0.505 4.844 4.340 -0.001 0.000 0.272 160 L C -0.080 176.897 176.870 0.179 0.000 1.187 160 L CA 0.174 55.063 54.840 0.082 0.000 0.895 160 L CB 0.463 42.499 42.059 -0.038 0.000 1.147 160 L HN 0.184 nan 8.230 nan 0.000 0.483 161 E N 5.400 125.829 120.200 0.382 0.000 2.186 161 E HA 0.252 4.601 4.350 -0.001 0.000 0.255 161 E C -1.366 175.288 176.600 0.090 0.000 0.881 161 E CA -0.247 56.273 56.400 0.200 0.000 0.752 161 E CB 1.470 31.313 29.700 0.239 0.000 1.176 161 E HN 0.688 nan 8.360 nan 0.000 0.421 162 C N 5.445 124.613 119.300 -0.222 0.000 2.396 162 C HA 0.594 5.054 4.460 -0.001 0.000 0.321 162 C C -0.864 173.884 174.990 -0.404 0.000 1.233 162 C CA -0.303 58.633 59.018 -0.138 0.000 1.440 162 C CB 0.177 27.875 27.740 -0.071 0.000 2.110 162 C HN 0.717 nan 8.230 nan 0.000 0.473 163 H N 3.133 122.307 119.070 0.172 0.000 2.895 163 H HA 0.532 5.088 4.556 -0.001 0.000 0.373 163 H C -1.029 174.079 175.328 -0.366 0.000 1.174 163 H CA -0.383 55.586 56.048 -0.132 0.000 1.144 163 H CB 2.118 31.733 29.762 -0.244 0.000 1.793 163 H HN 0.476 nan 8.280 nan 0.000 0.551 164 V N 2.887 122.493 119.914 -0.513 0.000 2.435 164 V HA 0.241 4.361 4.120 -0.001 0.000 0.290 164 V C -0.701 174.970 176.094 -0.705 0.000 1.030 164 V CA -0.461 61.576 62.300 -0.438 0.000 0.881 164 V CB 0.618 32.251 31.823 -0.317 0.000 0.983 164 V HN 0.448 nan 8.190 nan 0.000 0.445 165 F N 6.392 126.358 119.950 0.027 0.000 2.430 165 F HA 0.699 5.226 4.527 -0.001 0.000 0.362 165 F C 0.169 175.970 175.800 0.002 0.000 1.103 165 F CA -0.581 57.431 58.000 0.019 0.000 1.045 165 F CB 1.000 40.019 39.000 0.033 0.000 1.276 165 F HN 0.388 nan 8.300 nan 0.000 0.444 166 I N -1.055 119.573 120.570 0.097 0.000 3.174 166 I HA 0.945 5.114 4.170 -0.001 0.000 0.313 166 I C 0.326 176.477 176.117 0.055 0.000 1.155 166 I CA -1.489 59.845 61.300 0.057 0.000 0.977 166 I CB 1.667 39.678 38.000 0.018 0.000 1.248 166 I HN 0.482 nan 8.210 nan 0.000 0.453 167 G N 0.263 109.089 108.800 0.044 0.000 2.554 167 G HA2 0.428 4.388 3.960 -0.001 0.000 0.238 167 G HA3 0.428 4.388 3.960 -0.001 0.000 0.238 167 G C 0.818 175.737 174.900 0.031 0.000 1.259 167 G CA 0.257 45.382 45.100 0.041 0.000 0.843 167 G HN 1.784 nan 8.290 nan 0.000 0.582 168 G N -0.235 108.583 108.800 0.030 0.000 2.232 168 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.226 168 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.226 168 G C 0.540 175.452 174.900 0.020 0.000 0.996 168 G CA 0.501 45.614 45.100 0.022 0.000 0.626 168 G HN 1.057 nan 8.290 nan 0.000 0.509 169 T N 3.485 118.055 114.554 0.027 0.000 2.837 169 T HA 0.558 4.908 4.350 -0.001 0.000 0.285 169 T C -2.263 172.464 174.700 0.044 0.000 0.984 169 T CA -0.745 61.371 62.100 0.027 0.000 1.049 169 T CB 1.918 70.799 68.868 0.022 0.000 0.947 169 T HN 0.073 nan 8.240 nan 0.000 0.472 170 P HA 0.128 nan 4.420 nan 0.000 0.265 170 P C 0.808 178.152 177.300 0.074 0.000 1.193 170 P CA -0.065 63.063 63.100 0.046 0.000 0.765 170 P CB 0.459 32.176 31.700 0.029 0.000 0.823 171 L N 1.998 123.284 121.223 0.104 0.000 2.127 171 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 171 L C 2.349 179.319 176.870 0.166 0.000 1.089 171 L CA 2.095 57.047 54.840 0.186 0.000 0.757 171 L CB -0.808 41.389 42.059 0.230 0.000 0.899 171 L HN 0.472 nan 8.230 nan 0.000 0.434 172 S N -0.920 114.825 115.700 0.076 0.000 2.399 172 S HA -0.238 4.231 4.470 -0.001 0.000 0.231 172 S C 1.856 176.414 174.600 -0.069 0.000 1.022 172 S CA 0.990 59.165 58.200 -0.043 0.000 0.983 172 S CB -0.301 62.886 63.200 -0.023 0.000 0.803 172 S HN 0.518 nan 8.310 nan 0.000 0.480 173 Q N 0.702 120.494 119.800 -0.012 0.000 2.137 173 Q HA -0.055 4.285 4.340 -0.001 0.000 0.198 173 Q C 1.617 177.628 176.000 0.018 0.000 0.960 173 Q CA 1.275 57.070 55.803 -0.013 0.000 0.847 173 Q CB -0.221 28.515 28.738 -0.003 0.000 0.915 173 Q HN 0.508 nan 8.270 nan 0.000 0.448 174 D N 0.950 121.405 120.400 0.091 0.000 2.123 174 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 174 D C 1.625 177.979 176.300 0.090 0.000 0.992 174 D CA 1.098 55.231 54.000 0.221 0.000 0.833 174 D CB -0.079 40.899 40.800 0.298 0.000 0.954 174 D HN 0.112 nan 8.370 nan 0.000 0.455 175 K N 0.044 120.390 120.400 -0.090 0.000 2.044 175 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 175 K C 1.881 178.363 176.600 -0.197 0.000 1.049 175 K CA 1.657 57.738 56.287 -0.342 0.000 0.927 175 K CB -0.086 31.880 32.500 -0.890 0.000 0.713 175 K HN 0.054 nan 8.250 nan 0.000 0.443 176 T N 0.679 115.147 114.554 -0.144 0.000 2.746 176 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 176 T C 1.815 176.470 174.700 -0.075 0.000 1.039 176 T CA 1.338 63.376 62.100 -0.104 0.000 1.142 176 T CB -0.157 68.659 68.868 -0.087 0.000 0.866 176 T HN 0.332 nan 8.240 nan 0.000 0.444 177 R N 0.605 121.077 120.500 -0.048 0.000 2.120 177 R HA 0.074 4.413 4.340 -0.001 0.000 0.234 177 R C 2.251 178.554 176.300 0.005 0.000 1.123 177 R CA 0.917 56.967 56.100 -0.083 0.000 0.975 177 R CB -0.502 29.745 30.300 -0.088 0.000 0.866 177 R HN 0.346 nan 8.270 nan 0.000 0.446 178 L N 0.814 122.073 121.223 0.061 0.000 2.465 178 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 178 L C 1.816 178.676 176.870 -0.017 0.000 1.145 178 L CA 1.023 55.876 54.840 0.022 0.000 0.834 178 L CB -0.127 41.878 42.059 -0.090 0.000 0.944 178 L HN 0.110 nan 8.230 nan 0.000 0.451 179 K N 0.337 120.714 120.400 -0.038 0.000 2.365 179 K HA -0.034 4.286 4.320 -0.001 0.000 0.199 179 K C 0.251 176.825 176.600 -0.042 0.000 1.045 179 K CA 0.827 57.086 56.287 -0.045 0.000 0.962 179 K CB 0.134 32.601 32.500 -0.055 0.000 0.759 179 K HN 0.201 nan 8.250 nan 0.000 0.469 180 K N 0.674 121.055 120.400 -0.032 0.000 2.753 180 K HA 0.219 4.539 4.320 -0.001 0.000 0.185 180 K C -1.581 175.047 176.600 0.046 0.000 1.071 180 K CA -0.319 55.952 56.287 -0.027 0.000 0.999 180 K CB 1.392 33.885 32.500 -0.013 0.000 1.244 180 K HN -0.035 nan 8.250 nan 0.000 0.594 181 C N 1.405 120.713 119.300 0.013 0.000 2.887 181 C HA 0.303 4.763 4.460 -0.001 0.000 0.379 181 C C 0.975 175.992 174.990 0.044 0.000 1.064 181 C CA -0.487 58.625 59.018 0.157 0.000 1.282 181 C CB -0.235 27.677 27.740 0.287 0.000 1.749 181 C HN 0.959 nan 8.230 nan 0.000 0.489 182 H N 2.975 122.127 119.070 0.137 0.000 2.372 182 H HA 0.304 4.860 4.556 -0.001 0.000 0.301 182 H C 0.303 175.688 175.328 0.094 0.000 1.065 182 H CA 1.357 57.458 56.048 0.087 0.000 1.364 182 H CB 0.302 30.098 29.762 0.057 0.000 1.406 182 H HN 0.550 nan 8.280 nan 0.000 0.521 183 I N 0.869 121.590 120.570 0.251 0.000 2.468 183 I HA 0.391 4.561 4.170 -0.001 0.000 0.285 183 I C -0.783 175.483 176.117 0.248 0.000 1.039 183 I CA -0.903 60.516 61.300 0.198 0.000 1.074 183 I CB 1.959 40.047 38.000 0.147 0.000 1.228 183 I HN 0.047 nan 8.210 nan 0.000 0.436 184 A N 6.843 129.817 122.820 0.256 0.000 2.274 184 A HA 0.767 5.087 4.320 -0.001 0.000 0.309 184 A C -0.512 177.256 177.584 0.306 0.000 1.226 184 A CA -0.406 51.859 52.037 0.379 0.000 0.853 184 A CB 0.836 19.976 19.000 0.232 0.000 1.146 184 A HN 0.456 nan 8.150 nan 0.000 0.518 185 V N 2.179 122.296 119.914 0.339 0.000 2.495 185 V HA 0.874 4.994 4.120 -0.001 0.000 0.298 185 V C 0.616 176.849 176.094 0.232 0.000 1.031 185 V CA 0.353 62.785 62.300 0.221 0.000 0.871 185 V CB 1.339 33.266 31.823 0.174 0.000 0.988 185 V HN 1.412 nan 8.190 nan 0.000 0.432 186 G N 2.383 111.278 108.800 0.158 0.000 2.495 186 G HA2 0.571 4.531 3.960 -0.001 0.000 0.294 186 G HA3 0.571 4.531 3.960 -0.001 0.000 0.294 186 G C -0.775 174.137 174.900 0.020 0.000 1.397 186 G CA -0.090 45.087 45.100 0.128 0.000 0.790 186 G HN 0.866 nan 8.290 nan 0.000 0.486 187 S N -0.124 115.559 115.700 -0.029 0.000 2.601 187 S HA 0.518 4.988 4.470 -0.001 0.000 0.271 187 S C -1.811 172.630 174.600 -0.264 0.000 1.305 187 S CA -0.933 57.153 58.200 -0.190 0.000 1.022 187 S CB 2.211 65.312 63.200 -0.165 0.000 0.940 187 S HN 0.233 nan 8.310 nan 0.000 0.525 188 P HA 0.043 nan 4.420 nan 0.000 0.218 188 P C 1.702 178.887 177.300 -0.191 0.000 1.149 188 P CA 1.327 64.218 63.100 -0.349 0.000 0.817 188 P CB -0.349 31.061 31.700 -0.484 0.000 0.785 189 G N 0.172 108.854 108.800 -0.198 0.000 2.421 189 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 189 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 189 G C 1.855 176.723 174.900 -0.053 0.000 1.171 189 G CA 0.744 45.826 45.100 -0.029 0.000 0.775 189 G HN 0.161 nan 8.290 nan 0.000 0.543 190 R N 0.493 120.968 120.500 -0.040 0.000 2.075 190 R HA 0.056 4.395 4.340 -0.001 0.000 0.232 190 R C 2.440 178.724 176.300 -0.026 0.000 1.126 190 R CA 0.886 56.981 56.100 -0.009 0.000 0.963 190 R CB -0.672 29.657 30.300 0.049 0.000 0.858 190 R HN 0.307 nan 8.270 nan 0.000 0.435 191 I N 1.305 121.860 120.570 -0.024 0.000 2.179 191 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 191 I C 2.255 178.347 176.117 -0.041 0.000 1.088 191 I CA 1.563 62.845 61.300 -0.030 0.000 1.357 191 I CB -1.084 36.923 38.000 0.010 0.000 1.051 191 I HN 0.341 nan 8.210 nan 0.000 0.409 192 K N 1.020 121.386 120.400 -0.056 0.000 2.032 192 K HA -0.285 4.034 4.320 -0.001 0.000 0.209 192 K C 2.198 178.639 176.600 -0.265 0.000 1.048 192 K CA 2.038 58.235 56.287 -0.150 0.000 0.927 192 K CB -0.176 32.171 32.500 -0.254 0.000 0.712 192 K HN 0.289 nan 8.250 nan 0.000 0.441 193 Q N 0.569 120.241 119.800 -0.213 0.000 2.084 193 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 193 Q C 2.138 178.013 176.000 -0.208 0.000 0.978 193 Q CA 1.605 57.275 55.803 -0.221 0.000 0.844 193 Q CB -0.078 28.566 28.738 -0.157 0.000 0.898 193 Q HN 0.417 nan 8.270 nan 0.000 0.426 194 L N 0.090 121.224 121.223 -0.148 0.000 2.131 194 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 194 L C 2.282 179.087 176.870 -0.108 0.000 1.092 194 L CA 0.870 55.628 54.840 -0.136 0.000 0.759 194 L CB -0.316 41.668 42.059 -0.124 0.000 0.903 194 L HN 0.335 nan 8.230 nan 0.000 0.435 195 I N -0.574 119.968 120.570 -0.047 0.000 2.286 195 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 195 I C 2.407 178.578 176.117 0.090 0.000 1.104 195 I CA 1.079 62.414 61.300 0.059 0.000 1.397 195 I CB -0.274 37.852 38.000 0.211 0.000 1.072 195 I HN 0.240 nan 8.210 nan 0.000 0.417 196 E N 0.948 121.162 120.200 0.023 0.000 2.097 196 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 196 E C 2.083 178.630 176.600 -0.088 0.000 1.000 196 E CA 1.246 57.641 56.400 -0.008 0.000 0.804 196 E CB -0.122 29.444 29.700 -0.224 0.000 0.740 196 E HN 0.478 nan 8.360 nan 0.000 0.454 197 L N 0.637 121.716 121.223 -0.240 0.000 2.610 197 L HA -0.041 4.299 4.340 -0.001 0.000 0.232 197 L C -0.090 176.622 176.870 -0.263 0.000 1.149 197 L CA 0.033 54.630 54.840 -0.405 0.000 0.872 197 L CB -0.035 41.457 42.059 -0.945 0.000 0.992 197 L HN 0.065 nan 8.230 nan 0.000 0.447 198 D N -2.091 118.258 120.400 -0.086 0.000 2.981 198 D HA -0.239 4.400 4.640 -0.001 0.000 0.223 198 D C 0.700 177.111 176.300 0.186 0.000 1.151 198 D CA 0.835 54.859 54.000 0.041 0.000 0.827 198 D CB -1.162 39.668 40.800 0.049 0.000 1.101 198 D HN 0.275 nan 8.370 nan 0.000 0.426 199 Y N -0.495 119.776 120.300 -0.048 0.000 2.314 199 Y HA 0.198 4.747 4.550 -0.001 0.000 0.294 199 Y C 1.487 177.325 175.900 -0.103 0.000 1.119 199 Y CA 0.149 58.207 58.100 -0.070 0.000 1.179 199 Y CB 0.070 38.483 38.460 -0.078 0.000 1.025 199 Y HN 0.152 nan 8.280 nan 0.000 0.541 200 L N 2.214 123.462 121.223 0.041 0.000 2.262 200 L HA 0.339 4.679 4.340 -0.001 0.000 0.288 200 L C -0.448 176.407 176.870 -0.026 0.000 1.035 200 L CA -0.641 54.168 54.840 -0.052 0.000 0.820 200 L CB 0.264 42.242 42.059 -0.134 0.000 1.204 200 L HN -0.041 nan 8.230 nan 0.000 0.424 201 N N 7.107 125.792 118.700 -0.025 0.000 2.406 201 N HA 0.337 5.076 4.740 -0.001 0.000 0.251 201 N C -1.969 173.511 175.510 -0.049 0.000 1.069 201 N CA -1.751 51.282 53.050 -0.029 0.000 0.947 201 N CB 1.270 39.745 38.487 -0.021 0.000 1.111 201 N HN 0.467 nan 8.380 nan 0.000 0.497 202 P HA 0.155 nan 4.420 nan 0.000 0.253 202 P C 1.035 178.277 177.300 -0.096 0.000 1.260 202 P CA 0.030 63.072 63.100 -0.097 0.000 0.800 202 P CB 0.035 31.650 31.700 -0.141 0.000 1.162 203 G N 0.626 109.381 108.800 -0.075 0.000 2.470 203 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.220 203 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.220 203 G C 1.324 176.191 174.900 -0.056 0.000 1.121 203 G CA 0.438 45.496 45.100 -0.070 0.000 0.766 203 G HN 0.287 nan 8.290 nan 0.000 0.553 204 S N -0.160 115.515 115.700 -0.042 0.000 2.557 204 S HA 0.322 4.791 4.470 -0.001 0.000 0.223 204 S C 0.648 175.236 174.600 -0.020 0.000 0.969 204 S CA -0.548 57.638 58.200 -0.024 0.000 0.927 204 S CB 0.223 63.419 63.200 -0.007 0.000 0.806 204 S HN 0.262 nan 8.310 nan 0.000 0.489 205 I N 3.263 123.807 120.570 -0.043 0.000 2.517 205 I HA 0.099 4.269 4.170 -0.001 0.000 0.285 205 I C 1.386 177.482 176.117 -0.035 0.000 1.106 205 I CA 0.068 61.346 61.300 -0.037 0.000 1.402 205 I CB 0.721 38.673 38.000 -0.080 0.000 1.399 205 I HN 0.257 nan 8.210 nan 0.000 0.535 206 R N 5.363 125.863 120.500 -0.000 0.000 2.446 206 R HA 0.376 4.716 4.340 -0.001 0.000 0.254 206 R C -0.548 175.773 176.300 0.035 0.000 0.918 206 R CA -0.286 55.818 56.100 0.007 0.000 1.069 206 R CB 0.449 30.755 30.300 0.010 0.000 1.194 206 R HN 0.438 nan 8.270 nan 0.000 0.534 207 L N 0.919 122.178 121.223 0.059 0.000 2.476 207 L HA 0.529 4.869 4.340 -0.001 0.000 0.269 207 L C -1.956 175.009 176.870 0.159 0.000 0.965 207 L CA -1.089 53.804 54.840 0.088 0.000 0.845 207 L CB 1.969 44.067 42.059 0.064 0.000 1.259 207 L HN 0.067 nan 8.230 nan 0.000 0.403 208 F N 6.482 126.412 119.950 -0.034 0.000 2.477 208 F HA 0.721 5.247 4.527 -0.001 0.000 0.335 208 F C -1.165 174.585 175.800 -0.084 0.000 1.130 208 F CA -1.280 56.688 58.000 -0.054 0.000 0.948 208 F CB 1.214 40.188 39.000 -0.045 0.000 1.154 208 F HN 0.326 nan 8.300 nan 0.000 0.439 209 I N 7.101 127.483 120.570 -0.314 0.000 2.465 209 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 209 I C -1.117 174.638 176.117 -0.603 0.000 1.014 209 I CA -0.770 60.252 61.300 -0.462 0.000 1.093 209 I CB 2.110 39.826 38.000 -0.473 0.000 1.267 209 I HN 0.403 nan 8.210 nan 0.000 0.431 210 L N 5.146 126.043 121.223 -0.545 0.000 2.276 210 L HA 0.418 4.757 4.340 -0.001 0.000 0.286 210 L C -0.669 176.021 176.870 -0.300 0.000 1.024 210 L CA -0.512 54.089 54.840 -0.398 0.000 0.826 210 L CB 1.202 43.079 42.059 -0.303 0.000 1.211 210 L HN 0.510 nan 8.230 nan 0.000 0.422 211 D N 3.763 124.006 120.400 -0.261 0.000 2.210 211 D HA 0.136 4.776 4.640 -0.001 0.000 0.249 211 D C 0.036 176.355 176.300 0.032 0.000 1.078 211 D CA 0.120 54.067 54.000 -0.088 0.000 0.875 211 D CB 0.829 41.631 40.800 0.004 0.000 1.175 211 D HN 0.520 nan 8.370 nan 0.000 0.440 212 E N 1.779 122.033 120.200 0.091 0.000 2.246 212 E HA -0.259 4.091 4.350 -0.001 0.000 0.211 212 E C 0.405 177.069 176.600 0.107 0.000 1.278 212 E CA 0.408 56.873 56.400 0.107 0.000 0.694 212 E CB -1.329 28.441 29.700 0.117 0.000 1.166 212 E HN 0.528 nan 8.360 nan 0.000 0.370 213 A N 1.431 124.306 122.820 0.091 0.000 1.972 213 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 213 A C 1.870 179.560 177.584 0.176 0.000 1.169 213 A CA 1.947 54.048 52.037 0.105 0.000 0.635 213 A CB -0.191 18.857 19.000 0.080 0.000 0.810 213 A HN 0.568 nan 8.150 nan 0.000 0.446 214 D N 0.465 120.969 120.400 0.174 0.000 2.092 214 D HA -0.216 4.424 4.640 -0.001 0.000 0.193 214 D C 1.494 177.997 176.300 0.337 0.000 0.994 214 D CA 1.605 55.761 54.000 0.260 0.000 0.828 214 D CB -0.516 40.392 40.800 0.180 0.000 0.963 214 D HN 0.277 nan 8.370 nan 0.000 0.450 215 K N 0.200 120.733 120.400 0.222 0.000 2.148 215 K HA 0.042 4.362 4.320 -0.001 0.000 0.204 215 K C 2.472 179.189 176.600 0.195 0.000 1.050 215 K CA 0.286 56.681 56.287 0.181 0.000 0.942 215 K CB -0.468 32.122 32.500 0.150 0.000 0.724 215 K HN 0.325 nan 8.250 nan 0.000 0.446 216 L N 0.252 121.610 121.223 0.225 0.000 2.141 216 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 216 L C 1.888 178.920 176.870 0.270 0.000 1.094 216 L CA 0.908 55.919 54.840 0.284 0.000 0.763 216 L CB -0.097 42.085 42.059 0.204 0.000 0.908 216 L HN 0.065 nan 8.230 nan 0.000 0.437 217 L N -1.214 120.163 121.223 0.256 0.000 2.858 217 L HA 0.129 4.469 4.340 -0.001 0.000 0.251 217 L C 1.030 177.962 176.870 0.104 0.000 1.149 217 L CA -0.328 54.662 54.840 0.250 0.000 0.955 217 L CB 0.157 42.411 42.059 0.325 0.000 1.289 217 L HN 0.227 nan 8.230 nan 0.000 0.542 218 E N 0.999 121.157 120.200 -0.069 0.000 2.410 218 E HA 0.000 4.350 4.350 -0.001 0.000 0.255 218 E C -0.094 176.247 176.600 -0.431 0.000 1.194 218 E CA -0.632 55.365 56.400 -0.673 0.000 0.955 218 E CB 0.670 30.094 29.700 -0.459 0.000 0.988 218 E HN 0.103 nan 8.360 nan 0.000 0.461 219 E N -0.072 119.833 120.200 -0.491 0.000 2.465 219 E HA 0.054 4.404 4.350 -0.001 0.000 0.260 219 E C 0.549 177.023 176.600 -0.211 0.000 0.980 219 E CA 1.015 57.246 56.400 -0.280 0.000 0.927 219 E CB -0.129 29.428 29.700 -0.239 0.000 0.934 219 E HN 0.805 nan 8.360 nan 0.000 0.459 220 G N 2.692 111.387 108.800 -0.174 0.000 2.179 220 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 220 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 220 G C 0.412 175.158 174.900 -0.257 0.000 0.977 220 G CA 0.458 45.452 45.100 -0.177 0.000 0.641 220 G HN 0.628 nan 8.290 nan 0.000 0.533 221 S N -1.635 113.901 115.700 -0.273 0.000 3.339 221 S HA 0.775 5.245 4.470 -0.001 0.000 0.221 221 S C 0.488 174.829 174.600 -0.431 0.000 1.059 221 S CA -0.015 57.921 58.200 -0.440 0.000 1.365 221 S CB 0.346 63.422 63.200 -0.206 0.000 1.065 221 S HN 0.328 nan 8.310 nan 0.000 0.618 222 F N 1.499 121.474 119.950 0.042 0.000 2.684 222 F HA 0.440 4.967 4.527 -0.001 0.000 0.298 222 F C 1.855 177.716 175.800 0.102 0.000 1.120 222 F CA -0.397 57.642 58.000 0.065 0.000 1.332 222 F CB -0.176 38.867 39.000 0.072 0.000 0.986 222 F HN 0.511 nan 8.300 nan 0.000 0.524 223 Q N 0.728 120.653 119.800 0.208 0.000 2.096 223 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 223 Q C 1.806 177.945 176.000 0.230 0.000 0.982 223 Q CA 1.879 57.813 55.803 0.218 0.000 0.850 223 Q CB 0.195 29.018 28.738 0.142 0.000 0.901 223 Q HN 0.268 nan 8.270 nan 0.000 0.422 224 E N 0.375 120.684 120.200 0.181 0.000 2.077 224 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 224 E C 2.028 178.776 176.600 0.246 0.000 0.989 224 E CA 1.267 57.779 56.400 0.186 0.000 0.800 224 E CB -0.166 29.608 29.700 0.122 0.000 0.746 224 E HN 0.448 nan 8.360 nan 0.000 0.452 225 Q N 0.385 120.332 119.800 0.245 0.000 2.079 225 Q HA -0.019 4.321 4.340 -0.001 0.000 0.200 225 Q C 2.320 178.504 176.000 0.307 0.000 0.974 225 Q CA 0.936 56.886 55.803 0.244 0.000 0.840 225 Q CB -0.206 28.668 28.738 0.227 0.000 0.898 225 Q HN 0.308 nan 8.270 nan 0.000 0.430 226 I N 0.356 121.111 120.570 0.307 0.000 2.315 226 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 226 I C 1.702 178.024 176.117 0.342 0.000 1.117 226 I CA 0.989 62.471 61.300 0.304 0.000 1.404 226 I CB -0.367 37.792 38.000 0.265 0.000 1.071 226 I HN 0.306 nan 8.210 nan 0.000 0.419 227 N N -0.023 118.919 118.700 0.404 0.000 2.069 227 N HA -0.273 4.467 4.740 -0.001 0.000 0.191 227 N C 1.771 177.503 175.510 0.371 0.000 1.031 227 N CA 1.592 54.900 53.050 0.430 0.000 0.852 227 N CB -0.230 38.453 38.487 0.327 0.000 1.018 227 N HN 0.381 nan 8.380 nan 0.000 0.423 228 W N 1.918 123.314 121.300 0.160 0.000 2.355 228 W HA -0.033 4.627 4.660 -0.001 0.000 0.309 228 W C 1.891 178.436 176.519 0.044 0.000 1.206 228 W CA 1.001 58.402 57.345 0.093 0.000 1.284 228 W CB -0.235 29.263 29.460 0.063 0.000 1.145 228 W HN -0.034 nan 8.180 nan 0.000 0.502 229 I N -0.591 120.249 120.570 0.450 0.000 2.163 229 I HA -0.373 3.797 4.170 -0.001 0.000 0.243 229 I C 2.335 178.359 176.117 -0.155 0.000 1.085 229 I CA 1.838 63.251 61.300 0.188 0.000 1.347 229 I CB -1.033 37.074 38.000 0.178 0.000 1.044 229 I HN 0.064 nan 8.210 nan 0.000 0.408 230 Y N 1.544 121.738 120.300 -0.177 0.000 2.114 230 Y HA -0.338 4.211 4.550 -0.001 0.000 0.282 230 Y C 2.714 178.482 175.900 -0.219 0.000 1.165 230 Y CA 2.077 60.027 58.100 -0.251 0.000 1.148 230 Y CB -0.344 38.067 38.460 -0.082 0.000 0.972 230 Y HN 0.052 nan 8.280 nan 0.000 0.504 231 S N -0.567 115.039 115.700 -0.157 0.000 2.447 231 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 231 S C 2.088 176.415 174.600 -0.454 0.000 1.006 231 S CA 1.143 59.171 58.200 -0.287 0.000 0.957 231 S CB -0.590 62.496 63.200 -0.190 0.000 0.773 231 S HN 0.712 nan 8.310 nan 0.000 0.507 232 S N 0.783 116.155 115.700 -0.546 0.000 2.489 232 S HA 0.168 4.637 4.470 -0.001 0.000 0.228 232 S C 0.602 174.970 174.600 -0.387 0.000 0.995 232 S CA -0.044 57.847 58.200 -0.515 0.000 0.934 232 S CB -0.432 62.427 63.200 -0.569 0.000 0.771 232 S HN 0.321 nan 8.310 nan 0.000 0.522 233 L N 1.613 122.567 121.223 -0.448 0.000 2.456 233 L HA 0.453 4.793 4.340 -0.001 0.000 0.257 233 L C -2.273 174.397 176.870 -0.333 0.000 1.162 233 L CA -2.538 52.059 54.840 -0.404 0.000 0.808 233 L CB -0.141 41.599 42.059 -0.532 0.000 1.136 233 L HN 0.010 nan 8.230 nan 0.000 0.466 234 P HA 0.006 nan 4.420 nan 0.000 0.268 234 P C 0.000 177.188 177.300 -0.187 0.000 1.208 234 P CA -0.034 62.959 63.100 -0.179 0.000 0.777 234 P CB 0.725 32.351 31.700 -0.123 0.000 0.875 235 A N 1.900 124.635 122.820 -0.141 0.000 1.933 235 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 235 A C 1.479 179.025 177.584 -0.063 0.000 1.175 235 A CA 1.401 53.373 52.037 -0.107 0.000 0.628 235 A CB -0.855 18.104 19.000 -0.068 0.000 0.814 235 A HN 0.521 nan 8.150 nan 0.000 0.444 236 S N 0.679 116.347 115.700 -0.053 0.000 2.494 236 S HA 0.442 4.912 4.470 -0.001 0.000 0.312 236 S C -0.257 174.328 174.600 -0.025 0.000 1.121 236 S CA -0.353 57.831 58.200 -0.026 0.000 1.068 236 S CB -0.617 62.570 63.200 -0.022 0.000 1.141 236 S HN 0.576 nan 8.310 nan 0.000 0.527 237 K N 2.847 123.245 120.400 -0.003 0.000 2.607 237 K HA 0.376 4.696 4.320 -0.001 0.000 0.287 237 K C -1.505 175.126 176.600 0.051 0.000 0.996 237 K CA -1.127 55.169 56.287 0.015 0.000 0.876 237 K CB 0.997 33.494 32.500 -0.004 0.000 1.496 237 K HN 0.427 nan 8.250 nan 0.000 0.415 238 Q N 1.780 121.616 119.800 0.061 0.000 2.274 238 Q HA 0.484 4.824 4.340 -0.001 0.000 0.260 238 Q C -1.343 174.713 176.000 0.094 0.000 0.974 238 Q CA -0.821 55.022 55.803 0.066 0.000 0.876 238 Q CB 1.805 30.569 28.738 0.043 0.000 1.297 238 Q HN 0.671 nan 8.270 nan 0.000 0.446 239 M N 4.296 123.946 119.600 0.083 0.000 2.465 239 M HA 0.487 4.967 4.480 -0.001 0.000 0.316 239 M C -1.778 174.512 176.300 -0.017 0.000 1.121 239 M CA -0.812 54.523 55.300 0.060 0.000 0.934 239 M CB 1.492 34.163 32.600 0.118 0.000 1.692 239 M HN 0.615 nan 8.290 nan 0.000 0.444 240 L N 3.226 124.402 121.223 -0.078 0.000 2.362 240 L HA 0.833 5.172 4.340 -0.001 0.000 0.275 240 L C -0.639 176.137 176.870 -0.157 0.000 0.998 240 L CA -0.788 53.996 54.840 -0.094 0.000 0.820 240 L CB 1.857 43.880 42.059 -0.060 0.000 1.270 240 L HN 0.753 nan 8.230 nan 0.000 0.415 241 A N 3.150 125.903 122.820 -0.112 0.000 2.343 241 A HA 0.793 5.113 4.320 -0.001 0.000 0.308 241 A C -0.650 176.911 177.584 -0.038 0.000 1.092 241 A CA -0.601 51.378 52.037 -0.097 0.000 0.751 241 A CB 1.734 20.706 19.000 -0.048 0.000 1.203 241 A HN 0.552 nan 8.150 nan 0.000 0.452 242 V N 0.212 120.125 119.914 -0.002 0.000 2.628 242 V HA 0.975 5.094 4.120 -0.001 0.000 0.306 242 V C -0.283 175.861 176.094 0.084 0.000 1.045 242 V CA -0.311 62.033 62.300 0.073 0.000 0.905 242 V CB 1.459 33.392 31.823 0.184 0.000 0.997 242 V HN 1.276 nan 8.190 nan 0.000 0.436 243 S N 2.184 117.938 115.700 0.090 0.000 2.543 243 S HA 0.728 5.198 4.470 -0.001 0.000 0.274 243 S C 0.649 175.306 174.600 0.094 0.000 1.149 243 S CA 0.145 58.406 58.200 0.101 0.000 0.866 243 S CB 1.839 65.109 63.200 0.116 0.000 1.111 243 S HN 1.802 nan 8.310 nan 0.000 0.457 244 A N 2.172 125.048 122.820 0.093 0.000 1.968 244 A HA 0.262 4.582 4.320 -0.001 0.000 0.217 244 A C 1.195 178.829 177.584 0.082 0.000 1.169 244 A CA 1.800 53.885 52.037 0.081 0.000 0.638 244 A CB -0.737 18.309 19.000 0.077 0.000 0.812 244 A HN 1.253 nan 8.150 nan 0.000 0.446 245 T N -5.862 108.748 114.554 0.093 0.000 2.916 245 T HA 0.540 4.890 4.350 -0.001 0.000 0.292 245 T C -0.993 173.785 174.700 0.129 0.000 1.064 245 T CA -0.564 61.590 62.100 0.090 0.000 1.011 245 T CB 1.535 70.440 68.868 0.062 0.000 1.152 245 T HN 0.314 nan 8.240 nan 0.000 0.510 246 Y N 2.373 122.635 120.300 -0.064 0.000 2.490 246 Y HA 0.418 4.967 4.550 -0.001 0.000 0.346 246 Y C -2.562 173.238 175.900 -0.167 0.000 1.023 246 Y CA -2.255 55.784 58.100 -0.103 0.000 1.142 246 Y CB 0.541 38.993 38.460 -0.013 0.000 1.126 246 Y HN 0.640 nan 8.280 nan 0.000 0.647 247 P HA 0.118 nan 4.420 nan 0.000 0.274 247 P C 0.748 177.682 177.300 -0.609 0.000 1.256 247 P CA -0.061 62.774 63.100 -0.442 0.000 0.795 247 P CB 1.286 32.740 31.700 -0.409 0.000 1.038 248 E N 0.028 120.020 120.200 -0.346 0.000 2.118 248 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 248 E C 1.711 178.155 176.600 -0.259 0.000 0.992 248 E CA 1.202 57.438 56.400 -0.274 0.000 0.804 248 E CB -0.397 29.238 29.700 -0.109 0.000 0.741 248 E HN 0.521 nan 8.360 nan 0.000 0.458 249 F N 0.308 120.181 119.950 -0.130 0.000 2.216 249 F HA -0.130 4.396 4.527 -0.000 0.000 0.300 249 F C 1.941 177.672 175.800 -0.115 0.000 1.085 249 F CA 0.673 58.614 58.000 -0.098 0.000 1.326 249 F CB -0.684 38.280 39.000 -0.059 0.000 1.027 249 F HN 0.071 nan 8.300 nan 0.000 0.497 250 L N 1.512 122.227 121.223 -0.846 0.000 2.068 250 L HA 0.214 4.554 4.340 -0.001 0.000 0.204 250 L C 2.556 179.214 176.870 -0.354 0.000 1.076 250 L CA 1.750 56.283 54.840 -0.512 0.000 0.753 250 L CB -1.468 40.213 42.059 -0.631 0.000 0.910 250 L HN 0.194 nan 8.230 nan 0.000 0.439 251 A N -0.031 122.387 122.820 -0.669 0.000 1.892 251 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 251 A C 2.082 179.582 177.584 -0.140 0.000 1.188 251 A CA 2.195 53.960 52.037 -0.453 0.000 0.631 251 A CB -0.905 17.742 19.000 -0.588 0.000 0.822 251 A HN 0.614 nan 8.150 nan 0.000 0.447 252 N N 0.241 118.851 118.700 -0.151 0.000 2.142 252 N HA -0.050 4.690 4.740 -0.001 0.000 0.186 252 N C 1.880 177.331 175.510 -0.099 0.000 1.023 252 N CA 1.645 54.645 53.050 -0.083 0.000 0.852 252 N CB -0.709 37.748 38.487 -0.050 0.000 0.998 252 N HN 0.468 nan 8.380 nan 0.000 0.424 253 A N 1.087 123.856 122.820 -0.085 0.000 1.902 253 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 253 A C 2.194 179.566 177.584 -0.352 0.000 1.181 253 A CA 0.968 52.919 52.037 -0.143 0.000 0.623 253 A CB -0.754 18.252 19.000 0.010 0.000 0.818 253 A HN 0.248 nan 8.150 nan 0.000 0.443 254 L N 0.343 121.448 121.223 -0.197 0.000 2.465 254 L HA -0.100 4.239 4.340 -0.001 0.000 0.224 254 L C 2.712 179.446 176.870 -0.226 0.000 1.145 254 L CA 1.342 56.068 54.840 -0.190 0.000 0.834 254 L CB -0.742 41.346 42.059 0.047 0.000 0.944 254 L HN 0.665 nan 8.230 nan 0.000 0.451 255 T N -2.966 111.476 114.554 -0.187 0.000 2.962 255 T HA -0.230 4.119 4.350 -0.001 0.000 0.270 255 T C 1.785 176.356 174.700 -0.216 0.000 1.088 255 T CA 1.051 63.071 62.100 -0.133 0.000 1.127 255 T CB -0.122 68.704 68.868 -0.071 0.000 0.883 255 T HN 0.200 nan 8.240 nan 0.000 0.493 256 K N -0.373 119.764 120.400 -0.437 0.000 2.211 256 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 256 K C 1.153 177.471 176.600 -0.471 0.000 1.050 256 K CA 1.120 57.120 56.287 -0.478 0.000 0.945 256 K CB -0.080 32.012 32.500 -0.681 0.000 0.732 256 K HN 0.524 nan 8.250 nan 0.000 0.451 257 Y N -1.161 118.918 120.300 -0.367 0.000 2.535 257 Y HA 0.362 4.911 4.550 -0.001 0.000 0.264 257 Y C 0.229 176.078 175.900 -0.085 0.000 1.087 257 Y CA -0.251 57.538 58.100 -0.517 0.000 1.285 257 Y CB 0.421 38.652 38.460 -0.381 0.000 1.200 257 Y HN -0.143 nan 8.280 nan 0.000 0.514 258 M N 0.282 119.923 119.600 0.069 0.000 2.151 258 M HA 0.354 4.833 4.480 -0.001 0.000 0.290 258 M C 0.953 177.278 176.300 0.040 0.000 0.965 258 M CA -0.289 55.053 55.300 0.070 0.000 0.930 258 M CB 2.949 35.567 32.600 0.030 0.000 1.560 258 M HN -0.039 nan 8.290 nan 0.000 0.438 259 R N 1.189 121.722 120.500 0.055 0.000 2.075 259 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 259 R C -0.200 176.126 176.300 0.044 0.000 1.126 259 R CA 1.619 57.747 56.100 0.047 0.000 0.963 259 R CB 0.384 30.716 30.300 0.053 0.000 0.858 259 R HN 0.708 nan 8.270 nan 0.000 0.435 260 D N 0.093 120.515 120.400 0.038 0.000 3.118 260 D HA 0.170 4.810 4.640 -0.001 0.000 0.259 260 D C -2.585 173.727 176.300 0.020 0.000 1.292 260 D CA -1.253 52.776 54.000 0.048 0.000 0.784 260 D CB 0.871 41.699 40.800 0.048 0.000 1.413 260 D HN 0.068 nan 8.370 nan 0.000 0.583 261 P HA 0.224 nan 4.420 nan 0.000 0.272 261 P C -0.213 176.968 177.300 -0.198 0.000 1.230 261 P CA -0.206 62.788 63.100 -0.176 0.000 0.788 261 P CB 0.894 32.375 31.700 -0.364 0.000 0.949 262 T N 2.183 116.614 114.554 -0.205 0.000 2.806 262 T HA 0.384 4.733 4.350 -0.001 0.000 0.290 262 T C -0.111 174.415 174.700 -0.290 0.000 0.966 262 T CA 0.100 62.130 62.100 -0.117 0.000 1.060 262 T CB -0.156 68.683 68.868 -0.049 0.000 0.927 262 T HN 0.128 nan 8.240 nan 0.000 0.485 263 F N 2.044 121.953 119.950 -0.067 0.000 2.404 263 F HA 0.535 5.062 4.527 -0.000 0.000 0.339 263 F C 0.145 175.898 175.800 -0.078 0.000 1.105 263 F CA -0.858 57.077 58.000 -0.108 0.000 1.087 263 F CB 1.279 40.190 39.000 -0.148 0.000 1.143 263 F HN 0.158 nan 8.300 nan 0.000 0.491 264 V N 4.702 124.650 119.914 0.057 0.000 2.407 264 V HA 0.595 4.714 4.120 -0.001 0.000 0.291 264 V C -0.248 175.866 176.094 0.033 0.000 1.018 264 V CA -0.824 61.496 62.300 0.034 0.000 0.842 264 V CB 1.538 33.365 31.823 0.006 0.000 0.996 264 V HN 0.756 nan 8.190 nan 0.000 0.426 265 R N 3.520 124.038 120.500 0.030 0.000 2.836 265 R HA 0.748 5.087 4.340 -0.001 0.000 0.269 265 R C -1.240 175.067 176.300 0.012 0.000 1.010 265 R CA -0.947 55.164 56.100 0.019 0.000 0.930 265 R CB 2.383 32.689 30.300 0.011 0.000 1.218 265 R HN 0.473 nan 8.270 nan 0.000 0.473 266 L N 0.000 121.229 121.223 0.010 0.000 2.949 266 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 266 L CA 0.000 54.844 54.840 0.006 0.000 0.813 266 L CB 0.000 42.064 42.059 0.008 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502