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 2w81_1_F DATA FIRST_RESID 80 DATA SEQUENCE GLADALTAXL DHKDKGLQSL TLDQSVRKNE KLKLAAQGAE KTYGNGDSLN DATA SEQUENCE TGKLKNDKVS RFDFIRQIEV DGQLITLESG EFQVYKQSHS ALTAFQTEQI DATA SEQUENCE QDSEHSGKMV AKRQFRIGDI AGEHTSFDKL PEGGRATYRG TAFGSDDAGG DATA SEQUENCE KLTYTIDFAA KQGNGKIEHL KSPELNVDLA AADIKPDGKR HAVISGSVLY DATA SEQUENCE NQAEKGSYSL GIFGGKAQEV AGSAEVKTVN GIRHIGLAAK Q 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 80 G C 0.000 174.928 174.900 0.047 0.000 0.946 80 G CA 0.000 45.104 45.100 0.007 0.000 0.502 81 L N 0.680 121.904 121.223 0.003 0.000 1.961 81 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 81 L C 3.175 180.184 176.870 0.232 0.000 1.072 81 L CA 1.984 56.854 54.840 0.051 0.000 0.749 81 L CB -0.755 41.138 42.059 -0.277 0.000 0.889 81 L HN 0.416 nan 8.230 nan 0.000 0.432 82 A N -0.326 122.570 122.820 0.127 0.000 1.948 82 A HA -0.285 4.034 4.320 -0.002 0.000 0.220 82 A C 2.026 179.682 177.584 0.121 0.000 1.177 82 A CA 2.159 54.274 52.037 0.131 0.000 0.636 82 A CB -0.656 18.388 19.000 0.072 0.000 0.815 82 A HN 0.442 nan 8.150 nan 0.000 0.449 83 D N -0.128 120.331 120.400 0.099 0.000 2.104 83 D HA -0.090 4.548 4.640 -0.002 0.000 0.194 83 D C 2.190 178.549 176.300 0.099 0.000 0.994 83 D CA 1.573 55.620 54.000 0.079 0.000 0.830 83 D CB -0.294 40.541 40.800 0.058 0.000 0.959 83 D HN 0.385 nan 8.370 nan 0.000 0.452 84 A N 0.020 122.925 122.820 0.142 0.000 2.125 84 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 84 A C 1.912 179.577 177.584 0.135 0.000 1.156 84 A CA 0.855 52.975 52.037 0.139 0.000 0.671 84 A CB -0.192 18.923 19.000 0.191 0.000 0.794 84 A HN 0.191 nan 8.150 nan 0.000 0.459 85 L N -0.976 120.338 121.223 0.151 0.000 2.408 85 L HA 0.050 4.389 4.340 -0.002 0.000 0.215 85 L C 2.494 179.400 176.870 0.060 0.000 1.081 85 L CA 2.135 57.050 54.840 0.125 0.000 0.840 85 L CB -0.775 41.372 42.059 0.148 0.000 1.002 85 L HN 0.613 nan 8.230 nan 0.000 0.468 86 T N -3.898 110.691 114.554 0.059 0.000 3.151 86 T HA 0.384 4.733 4.350 -0.002 0.000 0.239 86 T C 1.186 175.903 174.700 0.028 0.000 0.979 86 T CA 0.417 62.536 62.100 0.031 0.000 1.194 86 T CB -0.366 68.520 68.868 0.031 0.000 0.982 86 T HN 0.081 nan 8.240 nan 0.000 0.428 90 D N -1.481 118.883 120.400 -0.060 0.000 2.756 90 D HA 0.459 5.098 4.640 -0.002 0.000 0.226 90 D C -0.146 176.110 176.300 -0.073 0.000 1.186 90 D CA -0.394 53.611 54.000 0.008 0.000 0.845 90 D CB 1.829 42.686 40.800 0.096 0.000 1.610 90 D HN 0.749 nan 8.370 nan 0.000 0.465 91 H N 1.011 120.090 119.070 0.014 0.000 2.525 91 H HA 0.127 4.682 4.556 -0.002 0.000 0.275 91 H C 0.927 176.262 175.328 0.013 0.000 0.984 91 H CA 0.665 56.722 56.048 0.015 0.000 1.264 91 H CB 0.393 30.165 29.762 0.016 0.000 1.432 91 H HN 0.192 nan 8.280 nan 0.000 0.549 92 K N 0.398 120.889 120.400 0.153 0.000 2.676 92 K HA 0.139 4.458 4.320 -0.002 0.000 0.205 92 K C -0.821 175.807 176.600 0.046 0.000 1.084 92 K CA -0.240 56.096 56.287 0.081 0.000 1.057 92 K CB 0.584 33.124 32.500 0.066 0.000 0.791 92 K HN -0.040 nan 8.250 nan 0.000 0.484 93 D N 2.185 122.607 120.400 0.037 0.000 2.398 93 D HA 0.162 4.801 4.640 -0.002 0.000 0.247 93 D C -0.340 175.958 176.300 -0.004 0.000 1.227 93 D CA -0.112 53.897 54.000 0.015 0.000 0.980 93 D CB 0.934 41.741 40.800 0.011 0.000 1.106 93 D HN 0.002 nan 8.370 nan 0.000 0.493 94 K N -0.120 120.270 120.400 -0.017 0.000 2.448 94 K HA 0.293 4.612 4.320 -0.002 0.000 0.278 94 K C 0.407 176.976 176.600 -0.051 0.000 1.009 94 K CA -0.046 56.219 56.287 -0.037 0.000 0.995 94 K CB 0.512 32.986 32.500 -0.044 0.000 0.917 94 K HN 0.385 nan 8.250 nan 0.000 0.481 95 G N 2.061 110.815 108.800 -0.076 0.000 2.504 95 G HA2 0.298 4.257 3.960 -0.002 0.000 0.288 95 G HA3 0.298 4.257 3.960 -0.002 0.000 0.288 95 G C -0.876 173.951 174.900 -0.122 0.000 1.182 95 G CA -0.731 44.313 45.100 -0.093 0.000 0.894 95 G HN 0.446 nan 8.290 nan 0.000 0.521 96 L N 0.162 121.316 121.223 -0.115 0.000 2.426 96 L HA 0.171 4.510 4.340 -0.002 0.000 0.271 96 L C 1.676 178.510 176.870 -0.060 0.000 1.169 96 L CA 0.438 55.227 54.840 -0.086 0.000 0.836 96 L CB 1.038 43.040 42.059 -0.094 0.000 1.112 96 L HN 0.731 nan 8.230 nan 0.000 0.465 97 Q N 1.417 121.193 119.800 -0.040 0.000 2.250 97 Q HA 0.107 4.446 4.340 -0.002 0.000 0.200 97 Q C 0.174 176.157 176.000 -0.029 0.000 0.941 97 Q CA 0.639 56.423 55.803 -0.031 0.000 0.872 97 Q CB 0.358 29.081 28.738 -0.025 0.000 0.965 97 Q HN 0.696 nan 8.270 nan 0.000 0.480 98 S N -0.171 115.513 115.700 -0.027 0.000 2.570 98 S HA 0.627 5.096 4.470 -0.002 0.000 0.286 98 S C -1.619 172.968 174.600 -0.022 0.000 1.099 98 S CA -0.805 57.382 58.200 -0.021 0.000 0.913 98 S CB 1.516 64.706 63.200 -0.017 0.000 1.085 98 S HN 0.227 nan 8.310 nan 0.000 0.480 99 L N 3.158 124.368 121.223 -0.022 0.000 2.441 99 L HA 0.516 4.855 4.340 -0.002 0.000 0.270 99 L C -0.701 176.160 176.870 -0.015 0.000 0.973 99 L CA -0.257 54.569 54.840 -0.024 0.000 0.842 99 L CB 2.095 44.129 42.059 -0.041 0.000 1.239 99 L HN 0.750 nan 8.230 nan 0.000 0.406 100 T N 5.704 120.263 114.554 0.009 0.000 2.761 100 T HA 0.375 4.724 4.350 -0.002 0.000 0.296 100 T C 0.074 174.780 174.700 0.010 0.000 0.934 100 T CA -0.068 62.042 62.100 0.018 0.000 1.091 100 T CB 0.279 69.172 68.868 0.041 0.000 0.896 100 T HN 0.351 nan 8.240 nan 0.000 0.515 101 L N 4.220 125.436 121.223 -0.012 0.000 2.295 101 L HA 0.296 4.635 4.340 -0.002 0.000 0.288 101 L C 1.021 177.898 176.870 0.012 0.000 1.079 101 L CA -0.249 54.579 54.840 -0.020 0.000 0.830 101 L CB 0.519 42.515 42.059 -0.104 0.000 1.200 101 L HN 0.645 nan 8.230 nan 0.000 0.438 102 D N 0.764 121.182 120.400 0.031 0.000 3.084 102 D HA -0.049 4.590 4.640 -0.002 0.000 0.294 102 D C 1.503 177.821 176.300 0.031 0.000 1.165 102 D CA 0.761 54.780 54.000 0.032 0.000 1.008 102 D CB 0.483 41.308 40.800 0.041 0.000 1.266 102 D HN 0.469 nan 8.370 nan 0.000 0.449 103 Q N 0.033 119.863 119.800 0.049 0.000 2.432 103 Q HA 0.113 4.452 4.340 -0.002 0.000 0.205 103 Q C 1.675 177.716 176.000 0.069 0.000 0.945 103 Q CA 0.566 56.398 55.803 0.049 0.000 0.924 103 Q CB 0.454 29.230 28.738 0.062 0.000 1.016 103 Q HN 0.115 nan 8.270 nan 0.000 0.503 104 S N -0.007 115.765 115.700 0.120 0.000 2.470 104 S HA 0.044 4.513 4.470 -0.002 0.000 0.225 104 S C 0.560 175.170 174.600 0.016 0.000 1.006 104 S CA 0.248 58.593 58.200 0.243 0.000 0.934 104 S CB 0.521 63.910 63.200 0.314 0.000 0.778 104 S HN 0.014 nan 8.310 nan 0.000 0.517 105 V N 1.899 121.800 119.914 -0.021 0.000 2.668 105 V HA 0.371 4.489 4.120 -0.002 0.000 0.304 105 V C -0.170 175.903 176.094 -0.035 0.000 1.071 105 V CA -1.014 61.256 62.300 -0.050 0.000 0.894 105 V CB 1.961 33.770 31.823 -0.023 0.000 1.008 105 V HN 0.099 nan 8.190 nan 0.000 0.425 106 R N 1.912 122.383 120.500 -0.047 0.000 2.707 106 R HA 0.242 4.581 4.340 -0.002 0.000 0.270 106 R C 1.345 177.636 176.300 -0.015 0.000 1.083 106 R CA -0.609 55.472 56.100 -0.032 0.000 1.182 106 R CB 0.397 30.673 30.300 -0.039 0.000 1.084 106 R HN 0.544 nan 8.270 nan 0.000 0.528 107 K N 1.317 121.711 120.400 -0.010 0.000 2.044 107 K HA -0.236 4.083 4.320 -0.002 0.000 0.224 107 K C 0.628 177.227 176.600 -0.002 0.000 1.056 107 K CA 2.092 58.377 56.287 -0.004 0.000 0.962 107 K CB -0.312 32.186 32.500 -0.004 0.000 0.730 107 K HN 0.458 nan 8.250 nan 0.000 0.453 108 N N 0.842 119.539 118.700 -0.005 0.000 2.321 108 N HA 0.037 4.776 4.740 -0.002 0.000 0.242 108 N C -0.499 175.009 175.510 -0.003 0.000 1.141 108 N CA -0.014 53.034 53.050 -0.003 0.000 0.864 108 N CB 0.587 39.072 38.487 -0.004 0.000 1.100 108 N HN 0.471 nan 8.380 nan 0.000 0.510 109 E N -0.280 119.917 120.200 -0.005 0.000 2.232 109 E HA 0.403 4.752 4.350 -0.002 0.000 0.264 109 E C -0.692 175.912 176.600 0.006 0.000 0.973 109 E CA -0.778 55.620 56.400 -0.004 0.000 0.849 109 E CB 1.360 31.050 29.700 -0.017 0.000 1.198 109 E HN -0.276 nan 8.360 nan 0.000 0.407 110 K N 1.740 122.148 120.400 0.014 0.000 2.270 110 K HA 0.391 4.710 4.320 -0.002 0.000 0.255 110 K C -1.149 175.481 176.600 0.049 0.000 0.936 110 K CA -1.041 55.264 56.287 0.030 0.000 0.809 110 K CB 1.828 34.342 32.500 0.023 0.000 1.131 110 K HN 0.474 nan 8.250 nan 0.000 0.427 111 L N 2.561 123.828 121.223 0.074 0.000 2.318 111 L HA 0.325 4.664 4.340 -0.002 0.000 0.277 111 L C -0.387 176.569 176.870 0.144 0.000 1.008 111 L CA -0.213 54.681 54.840 0.090 0.000 0.846 111 L CB 0.878 42.936 42.059 -0.002 0.000 1.220 111 L HN 0.473 nan 8.230 nan 0.000 0.423 112 K N 5.925 126.412 120.400 0.146 0.000 2.267 112 K HA 0.464 4.783 4.320 -0.002 0.000 0.282 112 K C -1.177 175.523 176.600 0.167 0.000 1.078 112 K CA -0.436 55.930 56.287 0.131 0.000 0.903 112 K CB 0.465 33.020 32.500 0.092 0.000 1.111 112 K HN 0.668 nan 8.250 nan 0.000 0.475 113 L N 2.967 124.286 121.223 0.160 0.000 2.343 113 L HA 0.700 5.039 4.340 -0.002 0.000 0.275 113 L C -0.273 176.714 176.870 0.195 0.000 1.056 113 L CA -0.809 54.129 54.840 0.163 0.000 0.804 113 L CB 1.781 43.855 42.059 0.026 0.000 1.203 113 L HN 0.749 nan 8.230 nan 0.000 0.440 114 A N 2.327 125.306 122.820 0.265 0.000 2.547 114 A HA 0.933 5.251 4.320 -0.002 0.000 0.297 114 A C -1.327 176.419 177.584 0.270 0.000 1.056 114 A CA -0.139 52.034 52.037 0.228 0.000 0.688 114 A CB 1.969 21.055 19.000 0.142 0.000 1.282 114 A HN 0.915 nan 8.150 nan 0.000 0.400 115 A N 0.859 123.804 122.820 0.209 0.000 2.585 115 A HA 0.630 4.949 4.320 -0.002 0.000 0.299 115 A C -0.209 177.414 177.584 0.067 0.000 1.047 115 A CA 0.333 52.440 52.037 0.116 0.000 0.723 115 A CB 0.536 19.564 19.000 0.047 0.000 1.275 115 A HN 2.295 nan 8.150 nan 0.000 0.408 116 Q N 0.335 120.146 119.800 0.018 0.000 2.423 116 Q HA -0.070 4.269 4.340 -0.002 0.000 0.332 116 Q C 1.159 177.176 176.000 0.028 0.000 1.355 116 Q CA 2.665 58.474 55.803 0.009 0.000 0.947 116 Q CB -1.572 27.159 28.738 -0.013 0.000 1.189 116 Q HN 2.864 nan 8.270 nan 0.000 0.418 117 G N -2.194 106.627 108.800 0.035 0.000 2.179 117 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.257 117 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.257 117 G C 0.150 175.077 174.900 0.046 0.000 1.010 117 G CA 0.443 45.564 45.100 0.034 0.000 0.736 117 G HN 1.419 nan 8.290 nan 0.000 0.513 118 A N -0.781 122.081 122.820 0.069 0.000 2.430 118 A HA 0.979 5.298 4.320 -0.002 0.000 0.300 118 A C -0.159 177.484 177.584 0.098 0.000 1.124 118 A CA 0.257 52.343 52.037 0.082 0.000 0.766 118 A CB 1.860 20.923 19.000 0.106 0.000 1.328 118 A HN 1.258 nan 8.150 nan 0.000 0.424 119 E N 0.624 120.872 120.200 0.080 0.000 2.451 119 E HA 0.476 4.825 4.350 -0.002 0.000 0.295 119 E C -1.824 174.789 176.600 0.022 0.000 0.966 119 E CA -0.500 55.943 56.400 0.072 0.000 0.808 119 E CB 1.373 31.106 29.700 0.055 0.000 1.242 119 E HN 0.680 nan 8.360 nan 0.000 0.412 120 K N 1.869 122.273 120.400 0.006 0.000 2.509 120 K HA 0.581 4.900 4.320 -0.002 0.000 0.266 120 K C -1.604 174.873 176.600 -0.205 0.000 0.987 120 K CA -0.528 55.673 56.287 -0.144 0.000 0.868 120 K CB 2.457 34.818 32.500 -0.233 0.000 1.421 120 K HN 0.469 nan 8.250 nan 0.000 0.444 121 T N 1.898 116.215 114.554 -0.394 0.000 2.861 121 T HA 0.547 4.896 4.350 -0.002 0.000 0.287 121 T C -1.550 172.864 174.700 -0.476 0.000 1.003 121 T CA -0.506 61.431 62.100 -0.272 0.000 0.977 121 T CB 0.473 69.270 68.868 -0.118 0.000 0.996 121 T HN 0.377 nan 8.240 nan 0.000 0.448 122 Y N -0.517 119.745 120.300 -0.064 0.000 2.605 122 Y HA 0.740 5.289 4.550 -0.002 0.000 0.343 122 Y C 0.656 176.524 175.900 -0.053 0.000 1.036 122 Y CA -1.390 56.671 58.100 -0.065 0.000 1.065 122 Y CB 2.075 40.477 38.460 -0.096 0.000 1.288 122 Y HN 0.951 nan 8.280 nan 0.000 0.481 123 G N 1.861 110.734 108.800 0.122 0.000 2.565 123 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.229 123 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.229 123 G C -1.284 173.671 174.900 0.091 0.000 1.242 123 G CA -0.987 44.192 45.100 0.132 0.000 1.055 123 G HN 0.736 nan 8.290 nan 0.000 0.604 124 N N 0.709 119.437 118.700 0.047 0.000 2.452 124 N HA 0.406 5.145 4.740 -0.002 0.000 0.266 124 N C 1.514 177.045 175.510 0.034 0.000 1.209 124 N CA 1.893 54.961 53.050 0.029 0.000 0.929 124 N CB 0.670 39.166 38.487 0.016 0.000 1.063 124 N HN 1.627 nan 8.380 nan 0.000 0.472 125 G N 3.150 111.970 108.800 0.034 0.000 2.241 125 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.244 125 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.244 125 G C -0.126 174.801 174.900 0.045 0.000 0.998 125 G CA 0.046 45.167 45.100 0.035 0.000 0.621 125 G HN 0.638 nan 8.290 nan 0.000 0.519 126 D N 0.910 121.351 120.400 0.068 0.000 2.423 126 D HA 0.474 5.113 4.640 -0.002 0.000 0.238 126 D C 0.729 177.086 176.300 0.094 0.000 1.142 126 D CA 0.893 54.957 54.000 0.108 0.000 0.884 126 D CB 1.380 42.307 40.800 0.211 0.000 1.199 126 D HN 0.301 nan 8.370 nan 0.000 0.438 127 S N 0.885 116.643 115.700 0.096 0.000 2.610 127 S HA 0.503 4.972 4.470 -0.002 0.000 0.273 127 S C -0.766 173.881 174.600 0.078 0.000 1.274 127 S CA -0.819 57.416 58.200 0.057 0.000 1.023 127 S CB 0.534 63.756 63.200 0.038 0.000 0.962 127 S HN 0.340 nan 8.310 nan 0.000 0.523 128 L N 4.414 125.633 121.223 -0.007 0.000 2.372 128 L HA 0.482 4.820 4.340 -0.002 0.000 0.274 128 L C -0.159 176.703 176.870 -0.013 0.000 0.988 128 L CA -0.179 54.633 54.840 -0.047 0.000 0.833 128 L CB 1.123 43.060 42.059 -0.203 0.000 1.236 128 L HN 0.847 nan 8.230 nan 0.000 0.410 129 N N 2.630 121.345 118.700 0.026 0.000 2.394 129 N HA -0.055 4.684 4.740 -0.002 0.000 0.288 129 N C 0.512 176.032 175.510 0.018 0.000 1.272 129 N CA 0.602 53.664 53.050 0.021 0.000 1.004 129 N CB 0.522 39.032 38.487 0.040 0.000 1.393 129 N HN 0.872 nan 8.380 nan 0.000 0.488 130 T N -0.710 113.842 114.554 -0.004 0.000 3.081 130 T HA 0.089 4.438 4.350 -0.002 0.000 0.250 130 T C 1.717 176.408 174.700 -0.016 0.000 1.100 130 T CA 0.095 62.189 62.100 -0.009 0.000 1.038 130 T CB 0.400 69.247 68.868 -0.035 0.000 0.962 130 T HN 0.367 nan 8.240 nan 0.000 0.516 131 G N 1.596 110.389 108.800 -0.012 0.000 2.650 131 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.214 131 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.214 131 G C 1.540 176.437 174.900 -0.005 0.000 1.136 131 G CA -0.058 45.032 45.100 -0.016 0.000 0.789 131 G HN 0.394 nan 8.290 nan 0.000 0.536 132 K N -0.172 120.236 120.400 0.013 0.000 2.374 132 K HA 0.276 4.595 4.320 -0.002 0.000 0.196 132 K C 0.553 177.165 176.600 0.021 0.000 1.023 132 K CA -0.060 56.242 56.287 0.024 0.000 1.103 132 K CB 0.447 32.977 32.500 0.050 0.000 0.848 132 K HN 0.292 nan 8.250 nan 0.000 0.528 133 L N 1.055 122.284 121.223 0.010 0.000 2.358 133 L HA 0.307 4.646 4.340 -0.002 0.000 0.268 133 L C 0.363 177.196 176.870 -0.062 0.000 1.032 133 L CA -0.867 53.966 54.840 -0.012 0.000 0.805 133 L CB 0.889 42.952 42.059 0.007 0.000 1.253 133 L HN -0.187 nan 8.230 nan 0.000 0.452 134 K N 0.912 121.256 120.400 -0.093 0.000 2.237 134 K HA 0.189 4.507 4.320 -0.002 0.000 0.270 134 K C -0.625 175.872 176.600 -0.171 0.000 1.015 134 K CA -0.447 55.770 56.287 -0.116 0.000 0.949 134 K CB 0.587 33.016 32.500 -0.118 0.000 0.976 134 K HN 0.396 nan 8.250 nan 0.000 0.472 135 N N 1.733 120.337 118.700 -0.160 0.000 2.513 135 N HA 0.042 4.780 4.740 -0.002 0.000 0.274 135 N C -0.986 174.368 175.510 -0.260 0.000 1.189 135 N CA 0.066 52.997 53.050 -0.198 0.000 0.975 135 N CB 0.628 39.038 38.487 -0.129 0.000 1.157 135 N HN 0.499 nan 8.380 nan 0.000 0.465 136 D N -0.205 119.972 120.400 -0.371 0.000 2.751 136 D HA -0.202 4.437 4.640 -0.002 0.000 0.233 136 D C -0.717 175.286 176.300 -0.495 0.000 1.149 136 D CA 1.265 55.031 54.000 -0.391 0.000 0.682 136 D CB -0.692 40.066 40.800 -0.069 0.000 1.068 136 D HN 0.536 nan 8.370 nan 0.000 0.429 137 K N -0.950 119.003 120.400 -0.745 0.000 2.536 137 K HA 0.539 4.858 4.320 -0.002 0.000 0.269 137 K C -0.563 175.722 176.600 -0.525 0.000 0.965 137 K CA -0.893 55.112 56.287 -0.471 0.000 0.860 137 K CB 2.597 34.942 32.500 -0.259 0.000 1.423 137 K HN -0.191 nan 8.250 nan 0.000 0.438 138 V N 2.018 121.753 119.914 -0.299 0.000 2.406 138 V HA 0.161 4.280 4.120 -0.002 0.000 0.272 138 V C -0.245 175.724 176.094 -0.208 0.000 1.043 138 V CA -0.228 61.911 62.300 -0.269 0.000 0.915 138 V CB 1.238 32.904 31.823 -0.263 0.000 0.988 138 V HN 0.675 nan 8.190 nan 0.000 0.466 139 S N 6.043 121.634 115.700 -0.181 0.000 2.508 139 S HA 0.615 5.084 4.470 -0.002 0.000 0.284 139 S C -0.131 174.383 174.600 -0.143 0.000 1.192 139 S CA -0.750 57.354 58.200 -0.160 0.000 1.070 139 S CB 0.879 64.049 63.200 -0.049 0.000 1.004 139 S HN 0.680 nan 8.310 nan 0.000 0.493 140 R N 1.673 122.008 120.500 -0.276 0.000 2.562 140 R HA 0.672 5.011 4.340 -0.002 0.000 0.298 140 R C -1.319 174.786 176.300 -0.325 0.000 0.961 140 R CA -0.402 55.607 56.100 -0.152 0.000 0.881 140 R CB 1.216 31.473 30.300 -0.072 0.000 1.159 140 R HN 0.481 nan 8.270 nan 0.000 0.450 141 F N -0.232 119.805 119.950 0.143 0.000 2.629 141 F HA 0.333 4.860 4.527 -0.001 0.000 0.316 141 F C 0.021 175.968 175.800 0.245 0.000 1.081 141 F CA -1.046 57.072 58.000 0.197 0.000 0.954 141 F CB 1.842 41.008 39.000 0.276 0.000 1.337 141 F HN 0.266 nan 8.300 nan 0.000 0.474 142 D N 1.243 121.884 120.400 0.402 0.000 2.225 142 D HA 0.415 5.053 4.640 -0.002 0.000 0.249 142 D C -0.952 175.569 176.300 0.368 0.000 1.052 142 D CA 0.146 54.322 54.000 0.292 0.000 0.909 142 D CB 1.831 42.727 40.800 0.160 0.000 1.186 142 D HN 0.348 nan 8.370 nan 0.000 0.431 143 F N 0.011 120.077 119.950 0.193 0.000 2.613 143 F HA 0.722 5.247 4.527 -0.003 0.000 0.314 143 F C -1.636 174.236 175.800 0.121 0.000 1.075 143 F CA -1.029 57.066 58.000 0.158 0.000 0.945 143 F CB 1.291 40.418 39.000 0.212 0.000 1.310 143 F HN 0.156 nan 8.300 nan 0.000 0.467 144 I N 3.075 123.825 120.570 0.300 0.000 2.571 144 I HA 0.356 4.525 4.170 -0.002 0.000 0.286 144 I C -1.031 175.238 176.117 0.252 0.000 1.134 144 I CA -0.654 60.724 61.300 0.130 0.000 1.052 144 I CB 2.140 40.167 38.000 0.045 0.000 1.237 144 I HN 0.762 nan 8.210 nan 0.000 0.435 145 R N 6.208 126.862 120.500 0.257 0.000 2.229 145 R HA 0.533 4.872 4.340 -0.002 0.000 0.328 145 R C -0.956 175.390 176.300 0.077 0.000 1.009 145 R CA -0.199 55.998 56.100 0.163 0.000 0.864 145 R CB 1.100 31.490 30.300 0.150 0.000 1.085 145 R HN 0.638 nan 8.270 nan 0.000 0.453 146 Q N 3.748 123.579 119.800 0.050 0.000 2.458 146 Q HA 0.520 4.858 4.340 -0.002 0.000 0.282 146 Q C -0.924 175.086 176.000 0.016 0.000 1.106 146 Q CA -1.148 54.673 55.803 0.030 0.000 0.814 146 Q CB 2.732 31.487 28.738 0.028 0.000 1.425 146 Q HN 0.667 nan 8.270 nan 0.000 0.437 147 I N -2.768 117.808 120.570 0.010 0.000 2.582 147 I HA 0.475 4.643 4.170 -0.002 0.000 0.292 147 I C -0.731 175.388 176.117 0.003 0.000 1.066 147 I CA -0.818 60.484 61.300 0.003 0.000 1.053 147 I CB 2.173 40.172 38.000 -0.002 0.000 1.241 147 I HN 0.460 nan 8.210 nan 0.000 0.421 148 E N 4.430 124.631 120.200 0.001 0.000 2.003 148 E HA 0.346 4.694 4.350 -0.002 0.000 0.279 148 E C -1.129 175.469 176.600 -0.002 0.000 1.132 148 E CA -0.434 55.966 56.400 -0.000 0.000 0.888 148 E CB 0.916 30.615 29.700 -0.001 0.000 1.056 148 E HN 0.578 nan 8.360 nan 0.000 0.399 149 V N 5.117 125.030 119.914 -0.002 0.000 2.294 149 V HA 0.110 4.229 4.120 -0.002 0.000 0.272 149 V C -0.426 175.665 176.094 -0.004 0.000 1.027 149 V CA -0.821 61.476 62.300 -0.005 0.000 0.823 149 V CB 0.888 32.706 31.823 -0.008 0.000 1.030 149 V HN 0.783 nan 8.190 nan 0.000 0.457 150 D N 4.097 124.494 120.400 -0.005 0.000 2.760 150 D HA -0.165 4.473 4.640 -0.002 0.000 0.244 150 D C 1.354 177.653 176.300 -0.002 0.000 1.123 150 D CA 1.314 55.312 54.000 -0.004 0.000 0.719 150 D CB -1.217 39.580 40.800 -0.005 0.000 1.045 150 D HN 1.282 nan 8.370 nan 0.000 0.426 151 G N 0.172 108.971 108.800 -0.002 0.000 2.205 151 G HA2 -0.383 3.575 3.960 -0.002 0.000 0.269 151 G HA3 -0.383 3.575 3.960 -0.002 0.000 0.269 151 G C 0.275 175.175 174.900 0.000 0.000 0.977 151 G CA 1.251 46.350 45.100 -0.001 0.000 0.652 151 G HN 0.799 nan 8.290 nan 0.000 0.539 152 Q N 0.255 120.056 119.800 0.001 0.000 2.271 152 Q HA 0.664 5.002 4.340 -0.002 0.000 0.258 152 Q C -0.251 175.752 176.000 0.004 0.000 0.936 152 Q CA -1.035 54.770 55.803 0.003 0.000 0.909 152 Q CB 1.102 29.843 28.738 0.005 0.000 1.253 152 Q HN 0.339 nan 8.270 nan 0.000 0.440 153 L N 4.676 125.903 121.223 0.006 0.000 2.281 153 L HA 0.407 4.745 4.340 -0.002 0.000 0.285 153 L C -0.142 176.735 176.870 0.012 0.000 1.074 153 L CA -0.413 54.432 54.840 0.008 0.000 0.817 153 L CB 0.633 42.697 42.059 0.009 0.000 1.168 153 L HN 0.614 nan 8.230 nan 0.000 0.434 154 I N 2.364 122.941 120.570 0.012 0.000 2.404 154 I HA 0.206 4.375 4.170 -0.002 0.000 0.293 154 I C 0.189 176.317 176.117 0.018 0.000 0.992 154 I CA -0.417 60.892 61.300 0.016 0.000 1.149 154 I CB 2.011 40.018 38.000 0.013 0.000 1.315 154 I HN 0.481 nan 8.210 nan 0.000 0.446 155 T N 7.033 121.599 114.554 0.020 0.000 2.752 155 T HA 0.268 4.617 4.350 -0.002 0.000 0.295 155 T C 1.227 175.939 174.700 0.021 0.000 0.923 155 T CA 0.010 62.122 62.100 0.020 0.000 1.112 155 T CB 0.602 69.476 68.868 0.011 0.000 0.884 155 T HN 0.420 nan 8.240 nan 0.000 0.525 156 L N 2.494 123.732 121.223 0.026 0.000 2.463 156 L HA 0.411 4.750 4.340 -0.002 0.000 0.219 156 L C 1.014 177.904 176.870 0.033 0.000 1.088 156 L CA 0.374 55.229 54.840 0.024 0.000 0.849 156 L CB 0.386 42.455 42.059 0.017 0.000 1.012 156 L HN 0.628 nan 8.230 nan 0.000 0.468 157 E N -0.525 119.703 120.200 0.046 0.000 2.389 157 E HA 0.286 4.634 4.350 -0.002 0.000 0.281 157 E C -1.547 175.036 176.600 -0.028 0.000 1.072 157 E CA -0.277 56.157 56.400 0.056 0.000 0.845 157 E CB 1.803 31.585 29.700 0.137 0.000 1.239 157 E HN -0.038 nan 8.360 nan 0.000 0.434 158 S N 1.412 116.987 115.700 -0.208 0.000 2.570 158 S HA 0.989 5.458 4.470 -0.002 0.000 0.270 158 S C -0.016 174.156 174.600 -0.713 0.000 1.149 158 S CA 0.133 57.966 58.200 -0.612 0.000 0.837 158 S CB 2.038 65.055 63.200 -0.306 0.000 1.124 158 S HN 1.074 nan 8.310 nan 0.000 0.465 159 G N 0.889 109.050 108.800 -1.066 0.000 2.564 159 G HA2 0.323 4.282 3.960 -0.002 0.000 0.139 159 G HA3 0.323 4.282 3.960 -0.002 0.000 0.139 159 G C -1.872 172.998 174.900 -0.050 0.000 1.147 159 G CA -0.403 44.476 45.100 -0.369 0.000 1.031 159 G HN 0.927 nan 8.290 nan 0.000 0.482 160 E N -0.289 120.164 120.200 0.421 0.000 2.171 160 E HA 0.583 4.931 4.350 -0.002 0.000 0.271 160 E C -1.641 175.368 176.600 0.682 0.000 0.916 160 E CA -0.789 55.922 56.400 0.518 0.000 0.774 160 E CB 1.606 31.484 29.700 0.298 0.000 1.128 160 E HN 0.296 nan 8.360 nan 0.000 0.403 161 F N 3.668 123.873 119.950 0.426 0.000 2.410 161 F HA 0.304 4.830 4.527 -0.000 0.000 0.349 161 F C -0.464 175.379 175.800 0.072 0.000 1.117 161 F CA -0.303 57.714 58.000 0.028 0.000 1.104 161 F CB 1.079 40.050 39.000 -0.049 0.000 1.122 161 F HN 0.435 nan 8.300 nan 0.000 0.483 162 Q N 4.012 123.420 119.800 -0.654 0.000 2.306 162 Q HA 0.756 5.095 4.340 -0.002 0.000 0.265 162 Q C -1.512 174.074 176.000 -0.689 0.000 1.022 162 Q CA -1.179 54.368 55.803 -0.427 0.000 0.853 162 Q CB 2.894 31.576 28.738 -0.093 0.000 1.327 162 Q HN 0.495 nan 8.270 nan 0.000 0.449 163 V N 2.088 121.789 119.914 -0.356 0.000 2.567 163 V HA 0.221 4.340 4.120 -0.002 0.000 0.298 163 V C -1.728 174.259 176.094 -0.178 0.000 1.047 163 V CA -0.841 61.298 62.300 -0.268 0.000 0.880 163 V CB 1.173 32.902 31.823 -0.157 0.000 1.009 163 V HN 0.685 nan 8.190 nan 0.000 0.429 164 Y N 5.187 125.334 120.300 -0.256 0.000 2.342 164 Y HA 0.578 5.126 4.550 -0.002 0.000 0.338 164 Y C 0.141 175.955 175.900 -0.143 0.000 0.965 164 Y CA -0.458 57.491 58.100 -0.252 0.000 1.159 164 Y CB 1.145 39.411 38.460 -0.324 0.000 1.157 164 Y HN 0.650 nan 8.280 nan 0.000 0.486 165 K N 5.967 126.153 120.400 -0.356 0.000 2.164 165 K HA 0.494 4.812 4.320 -0.002 0.000 0.258 165 K C -1.105 175.375 176.600 -0.200 0.000 0.951 165 K CA -0.449 55.719 56.287 -0.199 0.000 0.844 165 K CB 1.365 33.760 32.500 -0.175 0.000 1.099 165 K HN 0.854 nan 8.250 nan 0.000 0.435 166 Q N 0.920 120.672 119.800 -0.081 0.000 3.156 166 Q HA 0.267 4.606 4.340 -0.002 0.000 0.301 166 Q C 0.533 176.467 176.000 -0.110 0.000 1.026 166 Q CA -0.864 54.911 55.803 -0.046 0.000 0.827 166 Q CB 1.687 30.459 28.738 0.056 0.000 1.490 166 Q HN 0.676 nan 8.270 nan 0.000 0.492 167 S N -0.255 115.361 115.700 -0.140 0.000 2.388 167 S HA -0.023 4.445 4.470 -0.002 0.000 0.223 167 S C 0.885 175.199 174.600 -0.476 0.000 1.034 167 S CA 0.801 58.797 58.200 -0.340 0.000 0.963 167 S CB 0.013 62.934 63.200 -0.466 0.000 0.827 167 S HN 0.413 nan 8.310 nan 0.000 0.481 168 H N 0.217 119.286 119.070 -0.002 0.000 2.784 168 H HA 0.414 4.969 4.556 -0.002 0.000 0.273 168 H C 0.070 175.310 175.328 -0.147 0.000 1.112 168 H CA 0.164 56.213 56.048 0.001 0.000 1.162 168 H CB 0.366 30.188 29.762 0.100 0.000 1.586 168 H HN 0.357 nan 8.280 nan 0.000 0.548 169 S N 0.126 115.711 115.700 -0.192 0.000 2.643 169 S HA 0.840 5.309 4.470 -0.002 0.000 0.270 169 S C -0.974 173.447 174.600 -0.298 0.000 1.166 169 S CA -0.473 57.407 58.200 -0.534 0.000 0.815 169 S CB 2.907 65.592 63.200 -0.859 0.000 1.139 169 S HN 0.354 nan 8.310 nan 0.000 0.472 170 A N -0.023 122.606 122.820 -0.319 0.000 2.569 170 A HA 0.708 5.026 4.320 -0.002 0.000 0.292 170 A C -1.969 175.551 177.584 -0.106 0.000 1.032 170 A CA -0.607 51.355 52.037 -0.126 0.000 0.669 170 A CB 0.491 19.427 19.000 -0.106 0.000 1.290 170 A HN 2.132 nan 8.150 nan 0.000 0.422 171 L N -1.458 119.761 121.223 -0.008 0.000 2.469 171 L HA 1.009 5.348 4.340 -0.002 0.000 0.256 171 L C -0.185 176.674 176.870 -0.018 0.000 1.006 171 L CA -0.141 54.702 54.840 0.004 0.000 0.832 171 L CB 1.775 43.862 42.059 0.047 0.000 1.421 171 L HN 1.279 nan 8.230 nan 0.000 0.410 172 T N -0.990 113.516 114.554 -0.079 0.000 2.932 172 T HA 0.983 5.331 4.350 -0.002 0.000 0.289 172 T C -0.357 174.164 174.700 -0.298 0.000 1.039 172 T CA -0.059 61.855 62.100 -0.310 0.000 1.024 172 T CB 1.737 70.439 68.868 -0.278 0.000 1.090 172 T HN 1.437 nan 8.240 nan 0.000 0.496 173 A N 1.467 123.954 122.820 -0.555 0.000 2.539 173 A HA 0.805 5.124 4.320 -0.002 0.000 0.296 173 A C -1.610 175.561 177.584 -0.689 0.000 1.073 173 A CA -0.958 50.803 52.037 -0.460 0.000 0.700 173 A CB 1.238 20.150 19.000 -0.147 0.000 1.296 173 A HN 0.751 nan 8.150 nan 0.000 0.405 174 F N 0.507 120.235 119.950 -0.369 0.000 2.477 174 F HA 0.527 5.053 4.527 -0.002 0.000 0.335 174 F C 0.293 176.075 175.800 -0.030 0.000 1.130 174 F CA -0.309 57.592 58.000 -0.166 0.000 0.948 174 F CB 2.499 41.372 39.000 -0.212 0.000 1.154 174 F HN 0.550 nan 8.300 nan 0.000 0.439 175 Q N 3.042 123.106 119.800 0.440 0.000 2.509 175 Q HA 0.294 4.632 4.340 -0.002 0.000 0.230 175 Q C -0.641 175.643 176.000 0.473 0.000 1.089 175 Q CA -0.309 55.791 55.803 0.495 0.000 0.901 175 Q CB 0.673 29.695 28.738 0.473 0.000 1.208 175 Q HN 0.618 nan 8.270 nan 0.000 0.529 176 T N 3.821 118.608 114.554 0.388 0.000 2.888 176 T HA 0.082 4.431 4.350 -0.002 0.000 0.301 176 T C 0.540 175.346 174.700 0.176 0.000 1.001 176 T CA -0.101 62.179 62.100 0.300 0.000 1.147 176 T CB 0.575 69.574 68.868 0.218 0.000 0.931 176 T HN 0.518 nan 8.240 nan 0.000 0.541 177 E N 1.663 121.920 120.200 0.096 0.000 2.485 177 E HA 0.134 4.483 4.350 -0.002 0.000 0.213 177 E C 0.259 176.871 176.600 0.019 0.000 0.923 177 E CA 0.314 56.744 56.400 0.050 0.000 1.054 177 E CB 0.837 30.551 29.700 0.024 0.000 1.077 177 E HN 0.662 nan 8.360 nan 0.000 0.509 178 Q N 0.416 120.218 119.800 0.003 0.000 2.352 178 Q HA 0.472 4.811 4.340 -0.002 0.000 0.270 178 Q C -0.887 175.116 176.000 0.005 0.000 1.006 178 Q CA -0.416 55.384 55.803 -0.004 0.000 0.880 178 Q CB 2.893 31.615 28.738 -0.027 0.000 1.392 178 Q HN 0.084 nan 8.270 nan 0.000 0.401 179 I N -1.864 118.715 120.570 0.015 0.000 2.730 179 I HA 0.474 4.643 4.170 -0.002 0.000 0.298 179 I C -0.355 175.772 176.117 0.018 0.000 1.089 179 I CA -0.982 60.331 61.300 0.022 0.000 1.041 179 I CB 2.140 40.158 38.000 0.029 0.000 1.235 179 I HN 0.587 nan 8.210 nan 0.000 0.423 180 Q N 2.966 122.778 119.800 0.020 0.000 2.369 180 Q HA -0.032 4.307 4.340 -0.002 0.000 0.295 180 Q C -0.388 175.629 176.000 0.028 0.000 1.075 180 Q CA 0.279 56.097 55.803 0.025 0.000 0.941 180 Q CB 0.634 29.387 28.738 0.026 0.000 1.260 180 Q HN 0.817 nan 8.270 nan 0.000 0.417 181 D N 0.351 120.775 120.400 0.040 0.000 2.378 181 D HA -0.061 4.578 4.640 -0.002 0.000 0.238 181 D C 0.756 177.079 176.300 0.037 0.000 1.180 181 D CA 0.786 54.811 54.000 0.042 0.000 0.895 181 D CB 0.827 41.664 40.800 0.062 0.000 1.192 181 D HN 0.557 nan 8.370 nan 0.000 0.438 182 S N 1.267 116.985 115.700 0.030 0.000 2.496 182 S HA -0.021 4.447 4.470 -0.002 0.000 0.224 182 S C 1.087 175.700 174.600 0.022 0.000 0.996 182 S CA 0.264 58.476 58.200 0.021 0.000 0.927 182 S CB 0.051 63.261 63.200 0.016 0.000 0.774 182 S HN 0.503 nan 8.310 nan 0.000 0.524 183 E N 0.313 120.537 120.200 0.040 0.000 2.290 183 E HA 0.188 4.537 4.350 -0.002 0.000 0.199 183 E C 0.039 176.674 176.600 0.060 0.000 0.912 183 E CA 0.433 56.859 56.400 0.044 0.000 0.924 183 E CB 0.010 29.743 29.700 0.054 0.000 0.901 183 E HN 0.544 nan 8.360 nan 0.000 0.487 184 H N 0.991 120.060 119.070 -0.000 0.000 2.547 184 H HA 0.259 4.814 4.556 -0.002 0.000 0.342 184 H C -0.760 174.567 175.328 -0.001 0.000 1.048 184 H CA -0.447 55.600 56.048 -0.001 0.000 1.204 184 H CB 1.458 31.220 29.762 -0.001 0.000 1.493 184 H HN -0.127 nan 8.280 nan 0.000 0.511 185 S N 2.818 118.493 115.700 -0.042 0.000 2.681 185 S HA 0.436 4.905 4.470 -0.002 0.000 0.313 185 S C 1.025 175.750 174.600 0.209 0.000 1.137 185 S CA 0.187 58.416 58.200 0.050 0.000 1.045 185 S CB 0.152 63.324 63.200 -0.047 0.000 1.208 185 S HN 0.897 nan 8.310 nan 0.000 0.523 186 G N 2.012 110.954 108.800 0.237 0.000 3.288 186 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.219 186 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.219 186 G C -0.295 174.648 174.900 0.072 0.000 0.944 186 G CA -0.544 44.655 45.100 0.165 0.000 0.854 186 G HN 0.733 nan 8.290 nan 0.000 0.632 187 K N 1.348 121.799 120.400 0.085 0.000 2.358 187 K HA 0.680 4.999 4.320 -0.002 0.000 0.260 187 K C -0.269 176.346 176.600 0.024 0.000 0.956 187 K CA -0.882 55.412 56.287 0.011 0.000 0.834 187 K CB 0.637 33.126 32.500 -0.020 0.000 1.102 187 K HN -0.044 nan 8.250 nan 0.000 0.431 188 M N 3.409 123.013 119.600 0.006 0.000 2.277 188 M HA 0.332 4.811 4.480 -0.002 0.000 0.350 188 M C -0.489 175.814 176.300 0.004 0.000 1.180 188 M CA -0.866 54.437 55.300 0.006 0.000 1.103 188 M CB 1.390 33.988 32.600 -0.004 0.000 1.577 188 M HN 0.299 nan 8.290 nan 0.000 0.459 189 V N 1.884 121.803 119.914 0.008 0.000 2.680 189 V HA 0.620 4.739 4.120 -0.002 0.000 0.309 189 V C -0.093 176.007 176.094 0.009 0.000 1.052 189 V CA -1.315 60.990 62.300 0.009 0.000 0.908 189 V CB 1.967 33.798 31.823 0.013 0.000 1.001 189 V HN 0.951 nan 8.190 nan 0.000 0.431 190 A N 4.627 127.452 122.820 0.009 0.000 2.410 190 A HA 0.524 4.843 4.320 -0.002 0.000 0.292 190 A C 0.023 177.619 177.584 0.020 0.000 1.232 190 A CA 0.156 52.200 52.037 0.013 0.000 0.893 190 A CB -0.236 18.771 19.000 0.011 0.000 1.131 190 A HN 0.721 nan 8.150 nan 0.000 0.530 191 K N 3.160 123.577 120.400 0.028 0.000 2.565 191 K HA 0.319 4.637 4.320 -0.002 0.000 0.249 191 K C -0.851 175.781 176.600 0.054 0.000 0.958 191 K CA -0.533 55.775 56.287 0.035 0.000 0.806 191 K CB 1.112 33.631 32.500 0.032 0.000 1.194 191 K HN 0.785 nan 8.250 nan 0.000 0.434 192 R N 3.527 124.062 120.500 0.058 0.000 2.202 192 R HA 0.222 4.561 4.340 -0.002 0.000 0.334 192 R C -0.549 175.807 176.300 0.094 0.000 1.036 192 R CA -0.352 55.798 56.100 0.084 0.000 0.878 192 R CB 1.300 31.645 30.300 0.074 0.000 1.067 192 R HN 0.549 nan 8.270 nan 0.000 0.457 193 Q N 2.300 122.178 119.800 0.130 0.000 2.359 193 Q HA 0.399 4.737 4.340 -0.002 0.000 0.274 193 Q C -1.601 174.525 176.000 0.211 0.000 1.074 193 Q CA -0.774 55.102 55.803 0.121 0.000 0.810 193 Q CB 2.895 31.671 28.738 0.064 0.000 1.342 193 Q HN 0.453 nan 8.270 nan 0.000 0.427 194 F N 2.681 122.640 119.950 0.014 0.000 2.518 194 F HA 0.624 5.150 4.527 -0.001 0.000 0.323 194 F C -1.099 174.685 175.800 -0.027 0.000 1.129 194 F CA -0.461 57.568 58.000 0.048 0.000 0.920 194 F CB 1.136 40.169 39.000 0.055 0.000 1.160 194 F HN 0.531 nan 8.300 nan 0.000 0.440 195 R N 5.828 126.017 120.500 -0.519 0.000 2.698 195 R HA 0.635 4.974 4.340 -0.002 0.000 0.275 195 R C -2.143 174.000 176.300 -0.261 0.000 1.001 195 R CA -0.954 54.991 56.100 -0.258 0.000 0.896 195 R CB 1.298 31.517 30.300 -0.135 0.000 1.218 195 R HN 0.401 nan 8.270 nan 0.000 0.462 196 I N 2.955 123.538 120.570 0.021 0.000 2.416 196 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 196 I C 1.105 177.253 176.117 0.051 0.000 1.051 196 I CA 0.085 61.349 61.300 -0.059 0.000 1.375 196 I CB 0.711 38.666 38.000 -0.075 0.000 1.407 196 I HN 1.040 nan 8.210 nan 0.000 0.516 197 G N 6.262 115.108 108.800 0.077 0.000 2.908 197 G HA2 0.045 4.004 3.960 -0.002 0.000 0.188 197 G HA3 0.045 4.004 3.960 -0.002 0.000 0.188 197 G C 0.060 175.023 174.900 0.103 0.000 1.903 197 G CA -0.074 45.138 45.100 0.187 0.000 0.883 197 G HN 0.536 nan 8.290 nan 0.000 0.515 198 D N 0.182 120.637 120.400 0.093 0.000 2.264 198 D HA 0.458 5.097 4.640 -0.002 0.000 0.249 198 D C -0.584 175.738 176.300 0.036 0.000 1.070 198 D CA 0.232 54.272 54.000 0.066 0.000 0.912 198 D CB 2.208 43.047 40.800 0.064 0.000 1.193 198 D HN 0.034 nan 8.370 nan 0.000 0.427 199 I N 1.738 122.339 120.570 0.052 0.000 2.521 199 I HA 0.394 4.563 4.170 -0.002 0.000 0.277 199 I C -0.074 176.077 176.117 0.056 0.000 1.054 199 I CA -0.267 61.054 61.300 0.035 0.000 1.117 199 I CB 1.417 39.464 38.000 0.078 0.000 1.217 199 I HN 0.281 nan 8.210 nan 0.000 0.469 200 A N 4.095 126.870 122.820 -0.075 0.000 2.414 200 A HA 1.068 5.387 4.320 -0.002 0.000 0.278 200 A C 0.048 177.378 177.584 -0.424 0.000 1.228 200 A CA -0.284 51.706 52.037 -0.078 0.000 0.857 200 A CB 1.628 20.635 19.000 0.010 0.000 1.389 200 A HN 0.839 nan 8.150 nan 0.000 0.452 201 G N -1.096 107.556 108.800 -0.246 0.000 2.340 201 G HA2 0.302 4.261 3.960 -0.002 0.000 0.282 201 G HA3 0.302 4.261 3.960 -0.002 0.000 0.282 201 G C -1.046 173.899 174.900 0.075 0.000 1.312 201 G CA -0.180 44.758 45.100 -0.270 0.000 0.942 201 G HN 0.880 nan 8.290 nan 0.000 0.495 202 E N 0.995 121.318 120.200 0.206 0.000 1.861 202 E HA 0.208 4.557 4.350 -0.002 0.000 0.263 202 E C 0.142 176.883 176.600 0.234 0.000 1.137 202 E CA -0.480 56.053 56.400 0.222 0.000 0.944 202 E CB -0.434 29.389 29.700 0.205 0.000 1.092 202 E HN 0.461 nan 8.360 nan 0.000 0.420 203 H N 2.180 121.271 119.070 0.035 0.000 3.073 203 H HA -0.031 4.524 4.556 -0.002 0.000 0.340 203 H C -0.062 175.110 175.328 -0.260 0.000 1.054 203 H CA 0.638 56.443 56.048 -0.405 0.000 1.372 203 H CB 0.717 29.855 29.762 -1.040 0.000 1.314 203 H HN 0.338 nan 8.280 nan 0.000 0.603 204 T N 2.338 116.798 114.554 -0.156 0.000 2.767 204 T HA 0.059 4.407 4.350 -0.002 0.000 0.288 204 T C 0.511 175.256 174.700 0.075 0.000 0.963 204 T CA -0.529 61.555 62.100 -0.026 0.000 1.019 204 T CB 1.058 69.910 68.868 -0.026 0.000 0.923 204 T HN 0.494 nan 8.240 nan 0.000 0.468 205 S N 2.550 118.317 115.700 0.111 0.000 2.533 205 S HA 0.089 4.558 4.470 -0.002 0.000 0.282 205 S C 1.068 175.761 174.600 0.156 0.000 1.304 205 S CA -0.606 57.696 58.200 0.170 0.000 1.063 205 S CB -0.218 63.056 63.200 0.123 0.000 0.881 205 S HN 0.634 nan 8.310 nan 0.000 0.493 206 F N 4.210 124.198 119.950 0.064 0.000 2.171 206 F HA -0.068 4.457 4.527 -0.002 0.000 0.300 206 F C 1.690 177.516 175.800 0.042 0.000 1.090 206 F CA 1.729 59.761 58.000 0.053 0.000 1.293 206 F CB -0.012 39.010 39.000 0.036 0.000 1.013 206 F HN 0.634 nan 8.300 nan 0.000 0.486 207 D N 0.139 120.617 120.400 0.130 0.000 2.363 207 D HA -0.062 4.577 4.640 -0.002 0.000 0.220 207 D C 1.033 177.304 176.300 -0.047 0.000 0.994 207 D CA 0.796 54.813 54.000 0.029 0.000 0.890 207 D CB -0.143 40.715 40.800 0.097 0.000 0.906 207 D HN 0.409 nan 8.370 nan 0.000 0.530 208 K N 0.336 120.707 120.400 -0.048 0.000 2.618 208 K HA 0.256 4.575 4.320 -0.002 0.000 0.207 208 K C 0.058 176.592 176.600 -0.111 0.000 1.058 208 K CA -0.187 56.063 56.287 -0.062 0.000 1.086 208 K CB 1.053 33.540 32.500 -0.021 0.000 0.827 208 K HN -0.039 nan 8.250 nan 0.000 0.481 209 L N 2.113 123.237 121.223 -0.164 0.000 2.395 209 L HA 0.278 4.616 4.340 -0.002 0.000 0.269 209 L C -1.979 174.723 176.870 -0.280 0.000 1.133 209 L CA -2.076 52.643 54.840 -0.201 0.000 0.812 209 L CB 0.082 42.068 42.059 -0.122 0.000 1.125 209 L HN -0.091 nan 8.230 nan 0.000 0.452 210 P HA -0.041 nan 4.420 nan 0.000 0.269 210 P C -0.296 176.846 177.300 -0.263 0.000 1.211 210 P CA 0.053 62.864 63.100 -0.482 0.000 0.781 210 P CB 0.369 31.529 31.700 -0.901 0.000 0.877 211 E N 0.237 120.359 120.200 -0.129 0.000 2.526 211 E HA 0.376 4.724 4.350 -0.002 0.000 0.208 211 E C 0.678 177.298 176.600 0.034 0.000 0.997 211 E CA -0.495 55.888 56.400 -0.028 0.000 0.961 211 E CB 0.456 30.132 29.700 -0.041 0.000 1.030 211 E HN 0.468 nan 8.360 nan 0.000 0.483 212 G N -0.102 108.728 108.800 0.049 0.000 2.682 212 G HA2 0.575 4.534 3.960 -0.002 0.000 0.290 212 G HA3 0.575 4.534 3.960 -0.002 0.000 0.290 212 G C -0.139 174.844 174.900 0.138 0.000 1.425 212 G CA -0.241 44.907 45.100 0.081 0.000 0.807 212 G HN 0.425 nan 8.290 nan 0.000 0.482 213 G N -0.761 108.115 108.800 0.127 0.000 2.760 213 G HA2 0.173 4.132 3.960 -0.002 0.000 0.246 213 G HA3 0.173 4.132 3.960 -0.002 0.000 0.246 213 G C -0.698 174.322 174.900 0.200 0.000 1.359 213 G CA -0.238 44.947 45.100 0.142 0.000 0.861 213 G HN 0.911 nan 8.290 nan 0.000 0.541 214 R N -0.443 120.149 120.500 0.153 0.000 2.510 214 R HA 0.662 5.001 4.340 -0.002 0.000 0.294 214 R C 0.168 176.528 176.300 0.100 0.000 1.056 214 R CA 0.114 56.272 56.100 0.096 0.000 0.918 214 R CB 1.862 32.172 30.300 0.018 0.000 1.187 214 R HN 1.311 nan 8.270 nan 0.000 0.437 215 A N 1.874 124.777 122.820 0.139 0.000 2.290 215 A HA 0.538 4.857 4.320 -0.002 0.000 0.310 215 A C -0.138 177.390 177.584 -0.093 0.000 1.202 215 A CA -0.529 51.520 52.037 0.020 0.000 0.837 215 A CB 0.654 19.729 19.000 0.124 0.000 1.139 215 A HN 0.649 nan 8.150 nan 0.000 0.509 216 T N 0.496 114.940 114.554 -0.183 0.000 2.771 216 T HA 0.610 4.959 4.350 -0.002 0.000 0.281 216 T C -0.814 173.786 174.700 -0.167 0.000 0.982 216 T CA -0.227 61.831 62.100 -0.070 0.000 0.978 216 T CB 0.325 69.179 68.868 -0.024 0.000 0.930 216 T HN 0.384 nan 8.240 nan 0.000 0.447 217 Y N 1.438 121.806 120.300 0.113 0.000 2.341 217 Y HA 0.583 5.132 4.550 -0.002 0.000 0.337 217 Y C 0.921 176.887 175.900 0.109 0.000 1.014 217 Y CA -1.273 56.904 58.100 0.129 0.000 1.111 217 Y CB 1.628 40.189 38.460 0.169 0.000 1.194 217 Y HN 0.383 nan 8.280 nan 0.000 0.462 218 R N 1.845 122.471 120.500 0.211 0.000 2.562 218 R HA 0.787 5.126 4.340 -0.002 0.000 0.298 218 R C -0.178 176.214 176.300 0.152 0.000 0.961 218 R CA -0.719 55.472 56.100 0.152 0.000 0.881 218 R CB 2.082 32.444 30.300 0.103 0.000 1.159 218 R HN 0.952 nan 8.270 nan 0.000 0.450 219 G N 0.411 109.286 108.800 0.124 0.000 2.604 219 G HA2 0.221 4.180 3.960 -0.002 0.000 0.242 219 G HA3 0.221 4.180 3.960 -0.002 0.000 0.242 219 G C -1.256 173.689 174.900 0.075 0.000 1.208 219 G CA -0.239 44.928 45.100 0.112 0.000 0.912 219 G HN 0.375 nan 8.290 nan 0.000 0.502 220 T N 0.395 114.947 114.554 -0.004 0.000 2.856 220 T HA 0.703 5.052 4.350 -0.002 0.000 0.283 220 T C -0.444 174.242 174.700 -0.024 0.000 1.008 220 T CA 0.317 62.408 62.100 -0.014 0.000 0.997 220 T CB 1.541 70.402 68.868 -0.011 0.000 0.992 220 T HN 1.243 nan 8.240 nan 0.000 0.454 221 A N 3.242 126.095 122.820 0.055 0.000 2.311 221 A HA 0.778 5.097 4.320 -0.002 0.000 0.306 221 A C -0.931 176.724 177.584 0.117 0.000 1.189 221 A CA -0.756 51.294 52.037 0.022 0.000 0.791 221 A CB 0.092 19.079 19.000 -0.022 0.000 1.172 221 A HN 0.752 nan 8.150 nan 0.000 0.481 222 F N 1.119 121.026 119.950 -0.071 0.000 2.529 222 F HA 0.872 5.398 4.527 -0.002 0.000 0.320 222 F C 0.268 176.017 175.800 -0.086 0.000 1.118 222 F CA -0.870 57.093 58.000 -0.061 0.000 0.915 222 F CB 1.155 40.143 39.000 -0.019 0.000 1.161 222 F HN 0.643 nan 8.300 nan 0.000 0.445 223 G N 0.501 109.168 108.800 -0.222 0.000 3.107 223 G HA2 0.451 4.410 3.960 -0.002 0.000 0.232 223 G HA3 0.451 4.410 3.960 -0.002 0.000 0.232 223 G C -1.155 173.109 174.900 -1.061 0.000 1.339 223 G CA -1.094 43.650 45.100 -0.593 0.000 1.033 223 G HN 0.780 nan 8.290 nan 0.000 0.567 224 S N 0.176 115.252 115.700 -1.041 0.000 2.516 224 S HA 0.273 4.742 4.470 -0.002 0.000 0.282 224 S C 0.165 174.586 174.600 -0.298 0.000 1.286 224 S CA 0.405 58.187 58.200 -0.695 0.000 1.066 224 S CB -0.151 62.886 63.200 -0.272 0.000 0.884 224 S HN 0.480 nan 8.310 nan 0.000 0.491 225 D N 1.893 122.188 120.400 -0.175 0.000 2.911 225 D HA -0.157 4.482 4.640 -0.002 0.000 0.227 225 D C -0.574 175.687 176.300 -0.065 0.000 1.164 225 D CA 1.447 55.405 54.000 -0.070 0.000 0.782 225 D CB -0.961 39.815 40.800 -0.040 0.000 1.094 225 D HN 0.621 nan 8.370 nan 0.000 0.425 226 D N -0.995 119.354 120.400 -0.084 0.000 2.591 226 D HA 0.510 5.149 4.640 -0.002 0.000 0.222 226 D C -0.557 175.759 176.300 0.026 0.000 1.360 226 D CA -0.197 53.782 54.000 -0.035 0.000 0.967 226 D CB 1.038 41.808 40.800 -0.050 0.000 1.456 226 D HN -0.047 nan 8.370 nan 0.000 0.588 227 A N 2.208 125.059 122.820 0.052 0.000 2.606 227 A HA 0.523 4.842 4.320 -0.002 0.000 0.290 227 A C 1.183 178.817 177.584 0.082 0.000 1.174 227 A CA 0.242 52.339 52.037 0.099 0.000 0.958 227 A CB 0.404 19.419 19.000 0.026 0.000 1.194 227 A HN 0.436 nan 8.150 nan 0.000 0.526 228 G N -0.201 108.639 108.800 0.066 0.000 3.233 228 G HA2 0.407 4.366 3.960 -0.002 0.000 0.234 228 G HA3 0.407 4.366 3.960 -0.002 0.000 0.234 228 G C 0.719 175.673 174.900 0.090 0.000 1.137 228 G CA 0.472 45.609 45.100 0.062 0.000 0.763 228 G HN 0.662 nan 8.290 nan 0.000 0.549 229 G N 0.289 109.146 108.800 0.095 0.000 2.544 229 G HA2 0.438 4.397 3.960 -0.002 0.000 0.242 229 G HA3 0.438 4.397 3.960 -0.002 0.000 0.242 229 G C -0.390 174.571 174.900 0.102 0.000 1.247 229 G CA -0.349 44.806 45.100 0.091 0.000 0.840 229 G HN 0.226 nan 8.290 nan 0.000 0.578 230 K N 0.589 121.051 120.400 0.104 0.000 2.292 230 K HA 0.386 4.705 4.320 -0.002 0.000 0.257 230 K C -1.257 175.373 176.600 0.051 0.000 0.940 230 K CA -0.834 55.517 56.287 0.108 0.000 0.811 230 K CB 2.120 34.745 32.500 0.208 0.000 1.120 230 K HN 0.220 nan 8.250 nan 0.000 0.428 231 L N 2.392 123.647 121.223 0.052 0.000 2.322 231 L HA 0.494 4.833 4.340 -0.002 0.000 0.281 231 L C -1.012 175.906 176.870 0.079 0.000 1.014 231 L CA 0.026 54.890 54.840 0.040 0.000 0.815 231 L CB 1.638 43.705 42.059 0.013 0.000 1.247 231 L HN 0.561 nan 8.230 nan 0.000 0.421 232 T N 5.175 119.780 114.554 0.084 0.000 2.906 232 T HA 0.408 4.757 4.350 -0.002 0.000 0.302 232 T C -1.451 173.350 174.700 0.169 0.000 1.002 232 T CA -0.243 61.925 62.100 0.113 0.000 0.988 232 T CB 0.671 69.574 68.868 0.059 0.000 0.972 232 T HN 0.397 nan 8.240 nan 0.000 0.447 233 Y N 1.757 122.104 120.300 0.079 0.000 2.462 233 Y HA 0.596 5.145 4.550 -0.002 0.000 0.346 233 Y C -0.253 175.754 175.900 0.179 0.000 0.976 233 Y CA -0.489 57.654 58.100 0.071 0.000 1.044 233 Y CB 2.013 40.476 38.460 0.005 0.000 1.230 233 Y HN 0.562 nan 8.280 nan 0.000 0.455 234 T N 6.420 120.795 114.554 -0.299 0.000 2.863 234 T HA 0.640 4.989 4.350 -0.002 0.000 0.285 234 T C -0.976 173.587 174.700 -0.229 0.000 1.009 234 T CA -0.529 61.491 62.100 -0.132 0.000 0.989 234 T CB 0.980 69.761 68.868 -0.145 0.000 1.004 234 T HN 0.433 nan 8.240 nan 0.000 0.455 235 I N 2.223 122.750 120.570 -0.071 0.000 2.466 235 I HA 0.291 4.460 4.170 -0.002 0.000 0.289 235 I C -0.738 175.168 176.117 -0.351 0.000 1.026 235 I CA -0.733 60.422 61.300 -0.242 0.000 1.078 235 I CB 1.978 39.798 38.000 -0.300 0.000 1.249 235 I HN 0.514 nan 8.210 nan 0.000 0.429 236 D N 6.371 126.598 120.400 -0.288 0.000 2.485 236 D HA 0.202 4.841 4.640 -0.002 0.000 0.221 236 D C 0.755 176.960 176.300 -0.158 0.000 1.112 236 D CA -0.352 53.549 54.000 -0.166 0.000 0.911 236 D CB 0.539 41.292 40.800 -0.079 0.000 1.019 236 D HN 0.275 nan 8.370 nan 0.000 0.516 237 F N 2.026 121.993 119.950 0.029 0.000 2.250 237 F HA -0.150 4.375 4.527 -0.002 0.000 0.301 237 F C 2.421 178.215 175.800 -0.009 0.000 1.077 237 F CA 0.999 59.004 58.000 0.008 0.000 1.348 237 F CB -0.407 38.593 39.000 -0.000 0.000 1.040 237 F HN 0.466 nan 8.300 nan 0.000 0.509 238 A N -0.072 122.833 122.820 0.142 0.000 1.854 238 A HA 0.072 4.391 4.320 -0.002 0.000 0.214 238 A C 2.311 179.926 177.584 0.052 0.000 1.192 238 A CA 1.508 53.593 52.037 0.080 0.000 0.611 238 A CB -1.173 17.862 19.000 0.058 0.000 0.832 238 A HN 0.257 nan 8.150 nan 0.000 0.442 239 A N -1.613 121.227 122.820 0.032 0.000 2.208 239 A HA 0.276 4.595 4.320 -0.002 0.000 0.209 239 A C 0.955 178.556 177.584 0.029 0.000 1.161 239 A CA 0.728 52.779 52.037 0.024 0.000 0.782 239 A CB -0.425 18.579 19.000 0.008 0.000 0.816 239 A HN 0.468 nan 8.150 nan 0.000 0.477 240 K N -0.510 119.905 120.400 0.026 0.000 3.257 240 K HA -0.189 4.130 4.320 -0.002 0.000 0.270 240 K C -0.481 176.137 176.600 0.029 0.000 0.984 240 K CA 0.900 57.209 56.287 0.037 0.000 0.739 240 K CB -1.318 31.241 32.500 0.098 0.000 1.351 240 K HN 0.780 nan 8.250 nan 0.000 0.463 241 Q N -1.090 118.695 119.800 -0.025 0.000 2.484 241 Q HA 0.714 5.053 4.340 -0.002 0.000 0.285 241 Q C -0.135 175.832 176.000 -0.055 0.000 1.097 241 Q CA -0.809 54.987 55.803 -0.011 0.000 0.802 241 Q CB 2.623 31.355 28.738 -0.011 0.000 1.444 241 Q HN 0.318 nan 8.270 nan 0.000 0.429 242 G N 0.864 109.657 108.800 -0.011 0.000 2.660 242 G HA2 0.676 4.634 3.960 -0.002 0.000 0.294 242 G HA3 0.676 4.634 3.960 -0.002 0.000 0.294 242 G C -1.699 173.081 174.900 -0.200 0.000 1.369 242 G CA -0.679 44.345 45.100 -0.126 0.000 0.912 242 G HN 0.697 nan 8.290 nan 0.000 0.479 243 N N -0.923 117.365 118.700 -0.687 0.000 2.516 243 N HA 0.701 5.440 4.740 -0.002 0.000 0.268 243 N C -0.261 174.811 175.510 -0.730 0.000 1.096 243 N CA -0.367 52.416 53.050 -0.445 0.000 0.954 243 N CB 1.721 40.081 38.487 -0.212 0.000 1.676 243 N HN 0.910 nan 8.380 nan 0.000 0.490 244 G N -0.042 108.583 108.800 -0.292 0.000 3.022 244 G HA2 0.758 4.717 3.960 -0.002 0.000 0.284 244 G HA3 0.758 4.717 3.960 -0.002 0.000 0.284 244 G C -1.670 173.207 174.900 -0.037 0.000 1.375 244 G CA -0.823 44.248 45.100 -0.049 0.000 0.902 244 G HN 0.652 nan 8.290 nan 0.000 0.538 245 K N -0.561 119.836 120.400 -0.005 0.000 2.542 245 K HA 0.568 4.887 4.320 -0.002 0.000 0.259 245 K C -1.643 174.938 176.600 -0.032 0.000 0.932 245 K CA -0.683 55.585 56.287 -0.033 0.000 0.820 245 K CB 2.423 34.901 32.500 -0.037 0.000 1.345 245 K HN 0.365 nan 8.250 nan 0.000 0.432 246 I N 2.981 123.525 120.570 -0.045 0.000 2.406 246 I HA 0.341 4.509 4.170 -0.002 0.000 0.290 246 I C -0.613 175.462 176.117 -0.069 0.000 0.999 246 I CA -0.446 60.825 61.300 -0.048 0.000 1.124 246 I CB 1.891 39.862 38.000 -0.048 0.000 1.289 246 I HN 0.578 nan 8.210 nan 0.000 0.441 247 E N 3.553 123.689 120.200 -0.106 0.000 2.429 247 E HA 0.448 4.796 4.350 -0.002 0.000 0.276 247 E C -0.933 175.556 176.600 -0.184 0.000 0.953 247 E CA -0.889 55.366 56.400 -0.241 0.000 0.787 247 E CB 1.896 31.306 29.700 -0.484 0.000 1.307 247 E HN 0.681 nan 8.360 nan 0.000 0.458 248 H N -0.742 118.339 119.070 0.018 0.000 3.022 248 H HA -0.156 4.398 4.556 -0.002 0.000 0.258 248 H C -0.550 174.783 175.328 0.008 0.000 1.212 248 H CA 0.041 56.097 56.048 0.014 0.000 1.126 248 H CB -1.436 28.336 29.762 0.016 0.000 1.267 248 H HN 0.227 nan 8.280 nan 0.000 0.345 249 L N 1.017 122.285 121.223 0.076 0.000 2.312 249 L HA 0.141 4.480 4.340 -0.002 0.000 0.281 249 L C 1.626 178.512 176.870 0.026 0.000 1.070 249 L CA -0.240 54.622 54.840 0.036 0.000 0.805 249 L CB 0.982 43.039 42.059 -0.004 0.000 1.174 249 L HN 0.189 nan 8.230 nan 0.000 0.434 250 K N 0.732 121.140 120.400 0.014 0.000 2.113 250 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 250 K C 0.869 177.467 176.600 -0.004 0.000 1.047 250 K CA 1.054 57.346 56.287 0.008 0.000 0.928 250 K CB -0.042 32.456 32.500 -0.003 0.000 0.716 250 K HN 0.451 nan 8.250 nan 0.000 0.446 251 S N 1.043 116.728 115.700 -0.024 0.000 2.400 251 S HA 0.156 4.625 4.470 -0.002 0.000 0.295 251 S C -2.018 172.552 174.600 -0.049 0.000 1.113 251 S CA -1.910 56.265 58.200 -0.042 0.000 1.064 251 S CB 0.931 64.093 63.200 -0.064 0.000 0.990 251 S HN -0.101 nan 8.310 nan 0.000 0.502 252 P HA -0.124 nan 4.420 nan 0.000 0.216 252 P C 0.831 178.072 177.300 -0.099 0.000 1.150 252 P CA 1.139 64.243 63.100 0.007 0.000 0.843 252 P CB 0.131 31.864 31.700 0.055 0.000 0.787 253 E N -1.152 118.874 120.200 -0.291 0.000 2.472 253 E HA -0.053 4.296 4.350 -0.002 0.000 0.200 253 E C 1.543 177.838 176.600 -0.509 0.000 1.046 253 E CA 0.354 56.311 56.400 -0.738 0.000 0.871 253 E CB -0.382 29.008 29.700 -0.517 0.000 0.806 253 E HN 0.281 nan 8.360 nan 0.000 0.533 254 L N 0.208 121.292 121.223 -0.231 0.000 2.463 254 L HA 0.073 4.412 4.340 -0.002 0.000 0.219 254 L C 0.496 177.330 176.870 -0.060 0.000 1.088 254 L CA -0.066 54.697 54.840 -0.128 0.000 0.849 254 L CB 0.114 42.119 42.059 -0.091 0.000 1.012 254 L HN -0.045 nan 8.230 nan 0.000 0.468 255 N N 2.105 120.792 118.700 -0.020 0.000 2.819 255 N HA 0.097 4.835 4.740 -0.002 0.000 0.284 255 N C -0.076 175.497 175.510 0.104 0.000 1.196 255 N CA 0.159 53.225 53.050 0.026 0.000 1.114 255 N CB 0.348 38.854 38.487 0.032 0.000 1.437 255 N HN 0.070 nan 8.380 nan 0.000 0.518 256 V N -1.893 118.062 119.914 0.069 0.000 3.302 256 V HA 0.538 4.657 4.120 -0.002 0.000 0.316 256 V C 0.188 176.300 176.094 0.030 0.000 1.111 256 V CA -0.951 61.415 62.300 0.109 0.000 1.029 256 V CB 1.994 33.878 31.823 0.102 0.000 1.170 256 V HN 0.089 nan 8.190 nan 0.000 0.452 257 D N 1.199 121.616 120.400 0.029 0.000 2.168 257 D HA 0.473 5.112 4.640 -0.002 0.000 0.246 257 D C -0.959 175.321 176.300 -0.034 0.000 1.050 257 D CA -0.158 53.834 54.000 -0.013 0.000 0.857 257 D CB 2.003 42.799 40.800 -0.007 0.000 1.169 257 D HN 0.338 nan 8.370 nan 0.000 0.453 258 L N 2.343 123.503 121.223 -0.106 0.000 2.315 258 L HA 0.289 4.627 4.340 -0.002 0.000 0.278 258 L C 0.892 177.761 176.870 -0.002 0.000 1.088 258 L CA -0.683 54.008 54.840 -0.249 0.000 0.899 258 L CB -0.153 41.555 42.059 -0.586 0.000 1.277 258 L HN 0.356 nan 8.230 nan 0.000 0.431 259 A N 2.442 125.349 122.820 0.145 0.000 2.577 259 A HA 0.413 4.732 4.320 -0.002 0.000 0.233 259 A C 0.921 178.621 177.584 0.193 0.000 1.076 259 A CA 0.252 52.377 52.037 0.146 0.000 0.767 259 A CB 0.041 19.124 19.000 0.138 0.000 1.017 259 A HN 0.822 nan 8.150 nan 0.000 0.511 260 A N 0.511 123.387 122.820 0.094 0.000 2.546 260 A HA 0.494 4.813 4.320 -0.002 0.000 0.243 260 A C 0.590 178.242 177.584 0.113 0.000 1.063 260 A CA 0.675 52.757 52.037 0.075 0.000 0.757 260 A CB -0.561 18.451 19.000 0.021 0.000 0.991 260 A HN 2.379 nan 8.150 nan 0.000 0.503 261 A N 2.987 125.890 122.820 0.137 0.000 2.475 261 A HA 0.641 4.960 4.320 -0.002 0.000 0.301 261 A C -0.748 176.879 177.584 0.072 0.000 1.059 261 A CA -0.817 51.275 52.037 0.091 0.000 0.710 261 A CB 0.983 20.026 19.000 0.070 0.000 1.288 261 A HN 0.775 nan 8.150 nan 0.000 0.408 262 D N 1.307 121.731 120.400 0.039 0.000 2.302 262 D HA 0.338 4.977 4.640 -0.002 0.000 0.248 262 D C -0.090 176.251 176.300 0.069 0.000 1.094 262 D CA 0.419 54.450 54.000 0.052 0.000 0.897 262 D CB 1.213 42.035 40.800 0.038 0.000 1.200 262 D HN 0.430 nan 8.370 nan 0.000 0.429 263 I N 2.088 122.733 120.570 0.124 0.000 2.416 263 I HA 0.129 4.298 4.170 -0.002 0.000 0.288 263 I C 0.841 177.098 176.117 0.232 0.000 1.051 263 I CA 0.024 61.439 61.300 0.192 0.000 1.375 263 I CB 0.513 38.665 38.000 0.253 0.000 1.407 263 I HN -0.034 nan 8.210 nan 0.000 0.516 264 K N 7.339 127.771 120.400 0.053 0.000 2.395 264 K HA 0.544 4.863 4.320 -0.002 0.000 0.247 264 K C -2.645 173.655 176.600 -0.499 0.000 0.973 264 K CA -1.751 54.378 56.287 -0.264 0.000 0.828 264 K CB 2.437 34.824 32.500 -0.187 0.000 1.272 264 K HN 0.250 nan 8.250 nan 0.000 0.439 265 P HA 0.087 nan 4.420 nan 0.000 0.285 265 P C -0.784 176.339 177.300 -0.296 0.000 1.259 265 P CA -0.199 62.500 63.100 -0.668 0.000 0.794 265 P CB 0.776 32.002 31.700 -0.789 0.000 0.940 266 D N 1.567 121.867 120.400 -0.166 0.000 2.380 266 D HA 0.145 4.784 4.640 -0.002 0.000 0.254 266 D C 1.854 178.051 176.300 -0.170 0.000 1.288 266 D CA -0.004 53.914 54.000 -0.137 0.000 1.008 266 D CB 0.201 40.935 40.800 -0.110 0.000 1.099 266 D HN 0.412 nan 8.370 nan 0.000 0.537 267 G N -0.292 108.415 108.800 -0.156 0.000 2.484 267 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 267 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 267 G C 1.070 175.858 174.900 -0.187 0.000 1.130 267 G CA 0.477 45.490 45.100 -0.144 0.000 0.784 267 G HN 0.364 nan 8.290 nan 0.000 0.543 268 K N -0.287 119.932 120.400 -0.301 0.000 2.372 268 K HA 0.239 4.558 4.320 -0.002 0.000 0.200 268 K C 0.525 176.847 176.600 -0.464 0.000 1.022 268 K CA -0.455 55.572 56.287 -0.434 0.000 1.125 268 K CB 0.410 32.482 32.500 -0.713 0.000 0.855 268 K HN 0.057 nan 8.250 nan 0.000 0.524 269 R N 0.522 120.847 120.500 -0.291 0.000 3.656 269 R HA -0.165 4.174 4.340 -0.002 0.000 0.297 269 R C -1.032 175.262 176.300 -0.010 0.000 1.166 269 R CA 0.520 56.540 56.100 -0.133 0.000 0.799 269 R CB -2.690 27.581 30.300 -0.048 0.000 1.285 269 R HN 0.499 nan 8.270 nan 0.000 0.477 270 H N -0.287 118.772 119.070 -0.019 0.000 2.525 270 H HA 0.495 5.050 4.556 -0.002 0.000 0.339 270 H C 0.597 175.956 175.328 0.051 0.000 1.109 270 H CA -0.238 55.814 56.048 0.007 0.000 1.352 270 H CB 1.143 30.851 29.762 -0.091 0.000 1.461 270 H HN 0.345 nan 8.280 nan 0.000 0.533 271 A N 2.985 125.949 122.820 0.240 0.000 2.454 271 A HA 0.395 4.714 4.320 -0.002 0.000 0.260 271 A C 0.138 177.778 177.584 0.094 0.000 1.106 271 A CA -0.304 51.878 52.037 0.243 0.000 0.780 271 A CB -0.411 18.733 19.000 0.241 0.000 1.044 271 A HN 0.508 nan 8.150 nan 0.000 0.498 272 V N 0.657 120.618 119.914 0.080 0.000 3.102 272 V HA 0.881 5.000 4.120 -0.002 0.000 0.312 272 V C -0.652 175.451 176.094 0.015 0.000 1.135 272 V CA -1.007 61.302 62.300 0.015 0.000 1.022 272 V CB 1.876 33.696 31.823 -0.005 0.000 1.056 272 V HN 0.689 nan 8.190 nan 0.000 0.436 273 I N 1.335 121.892 120.570 -0.022 0.000 2.586 273 I HA 0.592 4.761 4.170 -0.002 0.000 0.288 273 I C -0.570 175.452 176.117 -0.159 0.000 1.147 273 I CA -0.163 61.120 61.300 -0.029 0.000 1.047 273 I CB 2.164 40.201 38.000 0.063 0.000 1.244 273 I HN 0.678 nan 8.210 nan 0.000 0.429 274 S N 3.028 118.590 115.700 -0.229 0.000 2.538 274 S HA 0.923 5.392 4.470 -0.002 0.000 0.288 274 S C -0.079 174.253 174.600 -0.447 0.000 1.108 274 S CA -0.625 57.331 58.200 -0.406 0.000 0.971 274 S CB 2.290 65.346 63.200 -0.241 0.000 1.041 274 S HN 0.920 nan 8.310 nan 0.000 0.483 275 G N 1.222 109.572 108.800 -0.751 0.000 2.731 275 G HA2 0.660 4.619 3.960 -0.002 0.000 0.309 275 G HA3 0.660 4.619 3.960 -0.002 0.000 0.309 275 G C -0.994 173.776 174.900 -0.216 0.000 1.273 275 G CA -0.575 44.293 45.100 -0.387 0.000 0.798 275 G HN 0.813 nan 8.290 nan 0.000 0.509 276 S N -1.424 114.309 115.700 0.056 0.000 2.687 276 S HA 0.739 5.208 4.470 -0.002 0.000 0.283 276 S C -0.647 174.119 174.600 0.275 0.000 1.170 276 S CA -0.692 57.584 58.200 0.128 0.000 1.008 276 S CB 1.912 65.159 63.200 0.078 0.000 1.026 276 S HN 0.723 nan 8.310 nan 0.000 0.541 277 V N 2.049 122.080 119.914 0.195 0.000 2.417 277 V HA 0.444 4.563 4.120 -0.002 0.000 0.291 277 V C -0.596 175.567 176.094 0.116 0.000 1.024 277 V CA -0.648 61.750 62.300 0.164 0.000 0.861 277 V CB 1.010 32.914 31.823 0.135 0.000 0.985 277 V HN 0.780 nan 8.190 nan 0.000 0.436 278 L N 5.219 126.503 121.223 0.101 0.000 2.329 278 L HA 0.537 4.876 4.340 -0.002 0.000 0.279 278 L C -1.205 175.749 176.870 0.140 0.000 1.014 278 L CA -0.773 54.124 54.840 0.096 0.000 0.814 278 L CB 1.659 43.751 42.059 0.055 0.000 1.257 278 L HN 0.627 nan 8.230 nan 0.000 0.424 279 Y N 4.244 124.547 120.300 0.006 0.000 2.555 279 Y HA 0.334 4.883 4.550 -0.002 0.000 0.326 279 Y C -0.057 175.843 175.900 -0.001 0.000 0.984 279 Y CA -1.002 57.097 58.100 -0.001 0.000 1.298 279 Y CB 0.441 38.902 38.460 0.002 0.000 1.094 279 Y HN 0.702 nan 8.280 nan 0.000 0.500 280 N N 4.607 123.070 118.700 -0.395 0.000 2.780 280 N HA -0.237 4.501 4.740 -0.002 0.000 0.247 280 N C -0.116 175.296 175.510 -0.163 0.000 1.076 280 N CA 1.464 54.298 53.050 -0.361 0.000 0.688 280 N CB -1.194 36.960 38.487 -0.556 0.000 0.957 280 N HN 0.932 nan 8.380 nan 0.000 0.551 281 Q N -4.531 115.215 119.800 -0.090 0.000 2.416 281 Q HA -0.245 4.093 4.340 -0.002 0.000 0.235 281 Q C -0.314 175.676 176.000 -0.016 0.000 0.773 281 Q CA 1.483 57.260 55.803 -0.043 0.000 1.286 281 Q CB -1.533 27.177 28.738 -0.047 0.000 1.556 281 Q HN 0.680 nan 8.270 nan 0.000 0.650 282 A N 0.807 123.627 122.820 -0.001 0.000 2.330 282 A HA 0.463 4.782 4.320 -0.002 0.000 0.313 282 A C -0.283 177.341 177.584 0.066 0.000 1.124 282 A CA -0.504 51.552 52.037 0.033 0.000 0.774 282 A CB 1.248 20.273 19.000 0.042 0.000 1.198 282 A HN 0.198 nan 8.150 nan 0.000 0.465 283 E N 1.625 121.858 120.200 0.055 0.000 2.328 283 E HA 0.069 4.418 4.350 -0.002 0.000 0.265 283 E C -0.098 176.544 176.600 0.070 0.000 1.057 283 E CA 0.052 56.489 56.400 0.062 0.000 0.916 283 E CB 0.451 30.179 29.700 0.046 0.000 0.993 283 E HN 0.461 nan 8.360 nan 0.000 0.446 284 K N 2.193 122.643 120.400 0.083 0.000 2.374 284 K HA 0.251 4.570 4.320 -0.002 0.000 0.202 284 K C 0.532 177.166 176.600 0.056 0.000 1.040 284 K CA 0.210 56.541 56.287 0.073 0.000 1.085 284 K CB 1.636 34.189 32.500 0.087 0.000 0.873 284 K HN 0.657 nan 8.250 nan 0.000 0.539 285 G N -0.305 108.531 108.800 0.060 0.000 2.399 285 G HA2 0.207 4.165 3.960 -0.002 0.000 0.256 285 G HA3 0.207 4.165 3.960 -0.002 0.000 0.256 285 G C -1.433 173.501 174.900 0.057 0.000 1.236 285 G CA -0.555 44.575 45.100 0.049 0.000 0.914 285 G HN -0.045 nan 8.290 nan 0.000 0.482 286 S N -1.139 114.587 115.700 0.044 0.000 2.627 286 S HA 0.842 5.311 4.470 -0.002 0.000 0.283 286 S C -1.403 173.238 174.600 0.068 0.000 1.127 286 S CA -0.507 57.711 58.200 0.029 0.000 0.863 286 S CB 1.822 64.994 63.200 -0.046 0.000 1.121 286 S HN 1.504 nan 8.310 nan 0.000 0.479 287 Y N -1.382 118.893 120.300 -0.042 0.000 2.553 287 Y HA 0.875 5.424 4.550 -0.002 0.000 0.347 287 Y C -1.014 174.845 175.900 -0.068 0.000 1.019 287 Y CA -0.846 57.214 58.100 -0.068 0.000 1.032 287 Y CB 1.253 39.676 38.460 -0.061 0.000 1.284 287 Y HN 0.493 nan 8.280 nan 0.000 0.466 288 S N 3.328 119.000 115.700 -0.048 0.000 2.538 288 S HA 0.753 5.222 4.470 -0.002 0.000 0.288 288 S C -1.253 173.347 174.600 -0.000 0.000 1.108 288 S CA -0.747 57.386 58.200 -0.113 0.000 0.971 288 S CB 1.282 64.427 63.200 -0.093 0.000 1.041 288 S HN 0.675 nan 8.310 nan 0.000 0.483 289 L N 1.635 122.843 121.223 -0.026 0.000 2.371 289 L HA 0.825 5.164 4.340 -0.002 0.000 0.262 289 L C 0.336 177.192 176.870 -0.024 0.000 1.006 289 L CA -0.811 54.008 54.840 -0.035 0.000 0.818 289 L CB 2.280 44.243 42.059 -0.160 0.000 1.354 289 L HN 0.785 nan 8.230 nan 0.000 0.415 290 G N 1.738 110.552 108.800 0.023 0.000 2.448 290 G HA2 0.707 4.666 3.960 -0.002 0.000 0.324 290 G HA3 0.707 4.666 3.960 -0.002 0.000 0.324 290 G C -0.892 173.836 174.900 -0.287 0.000 1.203 290 G CA -0.528 44.492 45.100 -0.133 0.000 0.954 290 G HN 0.384 nan 8.290 nan 0.000 0.480 291 I N 1.000 121.303 120.570 -0.445 0.000 2.336 291 I HA 0.412 4.580 4.170 -0.002 0.000 0.292 291 I C -0.814 174.966 176.117 -0.561 0.000 0.991 291 I CA -0.336 60.797 61.300 -0.279 0.000 1.227 291 I CB 1.286 39.256 38.000 -0.050 0.000 1.366 291 I HN 0.215 nan 8.210 nan 0.000 0.466 292 F N 2.685 122.638 119.950 0.004 0.000 2.579 292 F HA 0.785 5.311 4.527 -0.002 0.000 0.324 292 F C 0.709 176.487 175.800 -0.036 0.000 1.058 292 F CA -0.622 57.366 58.000 -0.020 0.000 0.944 292 F CB 2.002 40.987 39.000 -0.024 0.000 1.245 292 F HN 0.629 nan 8.300 nan 0.000 0.477 293 G N 0.459 109.298 108.800 0.065 0.000 2.721 293 G HA2 0.102 4.061 3.960 -0.002 0.000 0.686 293 G HA3 0.102 4.061 3.960 -0.002 0.000 0.686 293 G C 0.720 175.506 174.900 -0.191 0.000 1.236 293 G CA -0.532 44.358 45.100 -0.351 0.000 0.786 293 G HN 1.292 nan 8.290 nan 0.000 0.616 294 G N 0.083 108.770 108.800 -0.189 0.000 2.479 294 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.220 294 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.220 294 G C 1.191 176.037 174.900 -0.090 0.000 1.115 294 G CA 1.452 46.498 45.100 -0.090 0.000 0.757 294 G HN 0.815 nan 8.290 nan 0.000 0.560 295 K N -0.278 120.053 120.400 -0.115 0.000 2.514 295 K HA 0.525 4.844 4.320 -0.002 0.000 0.207 295 K C 0.821 177.396 176.600 -0.043 0.000 1.035 295 K CA 0.209 56.442 56.287 -0.090 0.000 1.113 295 K CB 0.886 33.342 32.500 -0.074 0.000 0.846 295 K HN 0.236 nan 8.250 nan 0.000 0.491 296 A N 1.537 124.359 122.820 0.004 0.000 2.687 296 A HA -0.276 4.043 4.320 -0.002 0.000 0.299 296 A C 0.952 178.713 177.584 0.295 0.000 1.497 296 A CA 0.914 53.051 52.037 0.166 0.000 0.751 296 A CB -1.856 17.297 19.000 0.254 0.000 1.048 296 A HN 0.506 nan 8.150 nan 0.000 0.464 297 Q N -0.329 119.578 119.800 0.177 0.000 2.311 297 Q HA 0.138 4.477 4.340 -0.002 0.000 0.203 297 Q C 0.813 177.074 176.000 0.435 0.000 0.954 297 Q CA 1.690 57.632 55.803 0.231 0.000 0.885 297 Q CB 0.224 29.054 28.738 0.155 0.000 0.963 297 Q HN 0.923 nan 8.270 nan 0.000 0.471 298 E N -1.230 119.247 120.200 0.461 0.000 2.410 298 E HA 0.645 4.994 4.350 -0.002 0.000 0.269 298 E C -1.461 175.293 176.600 0.256 0.000 0.937 298 E CA -0.872 55.791 56.400 0.440 0.000 0.793 298 E CB 2.736 32.646 29.700 0.350 0.000 1.314 298 E HN -0.246 nan 8.360 nan 0.000 0.447 299 V N 0.576 120.553 119.914 0.106 0.000 2.808 299 V HA 0.791 4.910 4.120 -0.002 0.000 0.308 299 V C -1.413 174.711 176.094 0.050 0.000 1.099 299 V CA -0.468 61.806 62.300 -0.044 0.000 0.920 299 V CB 1.810 33.346 31.823 -0.479 0.000 1.014 299 V HN 0.782 nan 8.190 nan 0.000 0.425 300 A N 2.877 125.789 122.820 0.153 0.000 2.520 300 A HA 1.035 5.354 4.320 -0.002 0.000 0.298 300 A C -0.121 177.516 177.584 0.088 0.000 1.051 300 A CA 0.211 52.291 52.037 0.072 0.000 0.690 300 A CB 2.064 21.035 19.000 -0.049 0.000 1.281 300 A HN 1.682 nan 8.150 nan 0.000 0.402 301 G N -0.246 108.553 108.800 -0.000 0.000 2.512 301 G HA2 0.766 4.725 3.960 -0.002 0.000 0.186 301 G HA3 0.766 4.725 3.960 -0.002 0.000 0.186 301 G C -0.397 174.467 174.900 -0.059 0.000 1.189 301 G CA 0.789 45.887 45.100 -0.003 0.000 0.994 301 G HN 2.310 nan 8.290 nan 0.000 0.506 302 S N -1.420 114.244 115.700 -0.060 0.000 2.615 302 S HA 0.880 5.349 4.470 -0.002 0.000 0.269 302 S C -1.151 173.409 174.600 -0.067 0.000 1.161 302 S CA 0.573 58.708 58.200 -0.109 0.000 0.817 302 S CB 1.303 64.416 63.200 -0.145 0.000 1.131 302 S HN 2.444 nan 8.310 nan 0.000 0.467 303 A N 1.002 123.763 122.820 -0.098 0.000 2.422 303 A HA 0.795 5.114 4.320 -0.002 0.000 0.302 303 A C -1.125 176.400 177.584 -0.099 0.000 1.041 303 A CA -0.664 51.347 52.037 -0.042 0.000 0.708 303 A CB 1.416 20.410 19.000 -0.011 0.000 1.257 303 A HN 0.801 nan 8.150 nan 0.000 0.414 304 E N 1.256 121.408 120.200 -0.080 0.000 2.145 304 E HA 0.491 4.840 4.350 -0.002 0.000 0.262 304 E C -1.203 175.413 176.600 0.027 0.000 0.883 304 E CA -0.513 55.853 56.400 -0.056 0.000 0.748 304 E CB 2.030 31.658 29.700 -0.120 0.000 1.140 304 E HN 0.377 nan 8.360 nan 0.000 0.417 305 V N 3.536 123.480 119.914 0.050 0.000 2.459 305 V HA 0.252 4.371 4.120 -0.002 0.000 0.295 305 V C 0.020 176.129 176.094 0.025 0.000 1.029 305 V CA -0.945 61.371 62.300 0.027 0.000 0.874 305 V CB 1.609 33.427 31.823 -0.008 0.000 0.985 305 V HN 0.554 nan 8.190 nan 0.000 0.438 306 K N 3.140 123.551 120.400 0.019 0.000 2.312 306 K HA 0.473 4.792 4.320 -0.002 0.000 0.287 306 K C 0.355 176.943 176.600 -0.021 0.000 1.062 306 K CA -0.072 56.223 56.287 0.013 0.000 0.934 306 K CB 1.025 33.541 32.500 0.025 0.000 1.027 306 K HN 0.980 nan 8.250 nan 0.000 0.478 307 T N -1.763 112.774 114.554 -0.027 0.000 2.807 307 T HA 0.210 4.559 4.350 -0.002 0.000 0.277 307 T C 0.861 175.546 174.700 -0.026 0.000 1.006 307 T CA -0.829 61.237 62.100 -0.057 0.000 1.006 307 T CB 1.149 69.970 68.868 -0.079 0.000 1.274 307 T HN 0.242 nan 8.240 nan 0.000 0.569 308 V N -0.385 119.512 119.914 -0.028 0.000 3.602 308 V HA 0.410 4.529 4.120 -0.002 0.000 0.289 308 V C 0.421 176.512 176.094 -0.006 0.000 1.265 308 V CA 0.837 63.132 62.300 -0.008 0.000 1.202 308 V CB -2.035 29.787 31.823 -0.002 0.000 1.012 308 V HN 0.826 nan 8.190 nan 0.000 0.431 309 N N -0.859 117.836 118.700 -0.009 0.000 2.081 309 N HA 0.379 5.118 4.740 -0.002 0.000 0.230 309 N C 1.139 176.650 175.510 0.001 0.000 1.351 309 N CA 0.444 53.492 53.050 -0.004 0.000 0.840 309 N CB 1.398 39.880 38.487 -0.007 0.000 1.189 309 N HN 0.493 nan 8.380 nan 0.000 0.503 310 G N 0.439 109.241 108.800 0.004 0.000 2.619 310 G HA2 0.314 4.272 3.960 -0.002 0.000 0.201 310 G HA3 0.314 4.272 3.960 -0.002 0.000 0.201 310 G C -0.006 174.899 174.900 0.008 0.000 1.188 310 G CA -0.169 44.932 45.100 0.002 0.000 0.663 310 G HN -0.001 nan 8.290 nan 0.000 0.757 311 I N 2.816 123.400 120.570 0.024 0.000 2.452 311 I HA 0.367 4.536 4.170 -0.002 0.000 0.287 311 I C -0.204 175.954 176.117 0.069 0.000 1.079 311 I CA -0.270 61.061 61.300 0.051 0.000 1.387 311 I CB 0.834 38.875 38.000 0.069 0.000 1.404 311 I HN 0.015 nan 8.210 nan 0.000 0.522 312 R N 5.420 125.981 120.500 0.101 0.000 2.740 312 R HA 0.524 4.863 4.340 -0.002 0.000 0.282 312 R C -0.746 175.722 176.300 0.280 0.000 0.969 312 R CA -0.912 55.269 56.100 0.134 0.000 0.918 312 R CB 1.717 32.049 30.300 0.053 0.000 1.175 312 R HN 0.607 nan 8.270 nan 0.000 0.464 313 H N 1.679 120.822 119.070 0.122 0.000 2.463 313 H HA 0.539 5.093 4.556 -0.002 0.000 0.332 313 H C -0.131 175.273 175.328 0.127 0.000 1.127 313 H CA -0.699 55.421 56.048 0.121 0.000 1.238 313 H CB 1.962 31.801 29.762 0.128 0.000 1.478 313 H HN 0.245 nan 8.280 nan 0.000 0.499 314 I N 1.633 122.248 120.570 0.076 0.000 2.499 314 I HA 0.241 4.410 4.170 -0.002 0.000 0.288 314 I C 0.503 176.459 176.117 -0.269 0.000 1.048 314 I CA -0.788 60.460 61.300 -0.087 0.000 1.062 314 I CB 2.108 40.045 38.000 -0.106 0.000 1.238 314 I HN 0.614 nan 8.210 nan 0.000 0.426 315 G N 6.734 115.132 108.800 -0.670 0.000 2.390 315 G HA2 0.634 4.593 3.960 -0.002 0.000 0.270 315 G HA3 0.634 4.593 3.960 -0.002 0.000 0.270 315 G C -0.718 173.831 174.900 -0.584 0.000 1.211 315 G CA -0.322 44.202 45.100 -0.960 0.000 0.842 315 G HN 0.467 nan 8.290 nan 0.000 0.519 316 L N 1.263 122.321 121.223 -0.274 0.000 2.385 316 L HA 0.756 5.095 4.340 -0.002 0.000 0.273 316 L C -0.004 176.789 176.870 -0.128 0.000 0.990 316 L CA -0.883 53.854 54.840 -0.173 0.000 0.821 316 L CB 2.361 44.324 42.059 -0.159 0.000 1.279 316 L HN 0.663 nan 8.230 nan 0.000 0.412 317 A N 2.701 125.426 122.820 -0.157 0.000 2.485 317 A HA 0.891 5.210 4.320 -0.002 0.000 0.285 317 A C -1.147 176.410 177.584 -0.044 0.000 1.045 317 A CA -0.153 51.806 52.037 -0.130 0.000 0.792 317 A CB 1.578 20.411 19.000 -0.278 0.000 1.307 317 A HN 0.816 nan 8.150 nan 0.000 0.406 318 A N 2.451 125.304 122.820 0.055 0.000 2.556 318 A HA 0.966 5.285 4.320 -0.002 0.000 0.294 318 A C -0.717 177.041 177.584 0.291 0.000 1.091 318 A CA -0.448 51.686 52.037 0.162 0.000 0.704 318 A CB 1.556 20.662 19.000 0.177 0.000 1.300 318 A HN 1.422 nan 8.150 nan 0.000 0.406 319 K N 0.497 121.093 120.400 0.327 0.000 2.508 319 K HA 0.621 4.940 4.320 -0.002 0.000 0.260 319 K C -0.680 176.038 176.600 0.196 0.000 0.949 319 K CA -0.753 55.743 56.287 0.348 0.000 0.834 319 K CB 1.570 34.212 32.500 0.236 0.000 1.365 319 K HN 0.910 nan 8.250 nan 0.000 0.437 320 Q N 0.000 119.827 119.800 0.044 0.000 2.315 320 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 320 Q CA 0.000 55.719 55.803 -0.141 0.000 1.022 320 Q CB 0.000 28.492 28.738 -0.410 0.000 1.108 320 Q HN 0.000 nan 8.270 nan 0.000 0.481