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 1k07_1_A DATA FIRST_RESID 36 DATA SEQUENCE YPMPNPFPPF XRIAGNLYYV GTXXXXXXXX DDLASYLIVT PXRGNILINS DATA SEQUENCE DLXEANVPMI KASIKKLGFK FSDTKILLIS HAHFDHAAGS ELIKQQTKAK DATA SEQUENCE YMVMDEDVSV ILSGGKSDFH YANXDSSTYF TQSTVDKVLH DGERVELGGT DATA SEQUENCE VLTAHLTXPG HTRGCTTWTM KLKDHGKQYQ AVIIGSIGVN PGYKLVDNIT DATA SEQUENCE YPKIAEDYKH SIKVLESXMR cDIFLGSHAG MFDLKNKYVL LSKGQNNPFV DATA SEQUENCE DPTGcKNYIE QKANDFYTEL KKQETG 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.954 175.900 0.091 0.000 1.272 36 Y CA 0.000 58.182 58.100 0.137 0.000 1.940 36 Y CB 0.000 38.647 38.460 0.311 0.000 1.050 37 P HA 0.158 nan 4.420 nan 0.000 0.267 37 P C -0.358 176.957 177.300 0.025 0.000 1.209 37 P CA -0.249 62.748 63.100 -0.171 0.000 0.763 37 P CB 0.700 32.251 31.700 -0.248 0.000 0.816 38 M N 5.013 124.662 119.600 0.080 0.000 2.303 38 M HA 0.161 4.641 4.480 -0.001 0.000 0.350 38 M C -2.077 174.283 176.300 0.100 0.000 1.518 38 M CA -2.349 53.022 55.300 0.118 0.000 1.070 38 M CB -0.616 32.029 32.600 0.073 0.000 1.910 38 M HN 0.240 nan 8.290 nan 0.000 0.458 39 P HA 0.163 nan 4.420 nan 0.000 0.272 39 P C -0.683 176.664 177.300 0.078 0.000 1.230 39 P CA -0.153 63.013 63.100 0.110 0.000 0.788 39 P CB 0.524 32.291 31.700 0.111 0.000 0.949 40 N N 1.623 120.373 118.700 0.084 0.000 2.472 40 N HA 0.368 5.108 4.740 -0.001 0.000 0.289 40 N C -2.476 173.093 175.510 0.097 0.000 1.156 40 N CA -1.630 51.465 53.050 0.074 0.000 0.940 40 N CB 0.188 38.718 38.487 0.071 0.000 1.200 40 N HN 0.206 nan 8.380 nan 0.000 0.511 41 P HA 0.182 nan 4.420 nan 0.000 0.270 41 P C -1.009 176.373 177.300 0.136 0.000 1.223 41 P CA 0.155 63.301 63.100 0.077 0.000 0.785 41 P CB 0.452 32.164 31.700 0.021 0.000 0.923 42 F N 1.915 121.872 119.950 0.012 0.000 2.578 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.311 42 F C -2.383 173.426 175.800 0.014 0.000 1.094 42 F CA -2.575 55.431 58.000 0.010 0.000 0.923 42 F CB 1.831 40.892 39.000 0.101 0.000 1.230 42 F HN 0.203 nan 8.300 nan 0.000 0.450 43 P HA 0.193 nan 4.420 nan 0.000 0.271 43 P C -2.823 174.620 177.300 0.238 0.000 1.220 43 P CA -0.989 62.027 63.100 -0.139 0.000 0.768 43 P CB 0.400 31.928 31.700 -0.287 0.000 0.848 44 P HA 0.269 nan 4.420 nan 0.000 0.274 44 P C -0.724 176.889 177.300 0.523 0.000 1.237 44 P CA 0.107 63.414 63.100 0.345 0.000 0.793 44 P CB 0.574 32.368 31.700 0.157 0.000 0.977 48 I N 1.863 122.291 120.570 -0.235 0.000 2.296 48 I HA 0.303 4.472 4.170 -0.001 0.000 0.242 48 I C 0.666 176.758 176.117 -0.043 0.000 1.087 48 I CA 1.047 62.263 61.300 -0.140 0.000 1.393 48 I CB 0.235 38.069 38.000 -0.276 0.000 1.093 48 I HN 0.660 nan 8.210 nan 0.000 0.421 49 A N -0.591 122.154 122.820 -0.125 0.000 2.590 49 A HA 0.530 4.849 4.320 -0.001 0.000 0.294 49 A C 0.181 177.700 177.584 -0.109 0.000 1.046 49 A CA -0.164 51.832 52.037 -0.068 0.000 0.684 49 A CB -0.045 18.947 19.000 -0.012 0.000 1.279 49 A HN 0.520 nan 8.150 nan 0.000 0.415 50 G N 1.856 110.614 108.800 -0.070 0.000 2.672 50 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.324 50 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.324 50 G C 0.464 175.299 174.900 -0.109 0.000 1.286 50 G CA 1.166 46.232 45.100 -0.055 0.000 1.004 50 G HN 2.299 nan 8.290 nan 0.000 0.548 51 N N 0.481 119.143 118.700 -0.063 0.000 2.320 51 N HA 0.383 5.122 4.740 -0.001 0.000 0.237 51 N C 0.028 175.526 175.510 -0.019 0.000 1.129 51 N CA 0.103 53.150 53.050 -0.004 0.000 0.854 51 N CB 0.608 39.127 38.487 0.053 0.000 1.083 51 N HN 0.686 nan 8.380 nan 0.000 0.504 52 L N 0.927 122.041 121.223 -0.182 0.000 2.296 52 L HA 0.531 4.871 4.340 -0.001 0.000 0.286 52 L C -1.551 175.147 176.870 -0.286 0.000 1.023 52 L CA -0.806 53.964 54.840 -0.116 0.000 0.812 52 L CB 0.612 42.612 42.059 -0.099 0.000 1.223 52 L HN 0.004 nan 8.230 nan 0.000 0.421 53 Y N 3.719 123.980 120.300 -0.065 0.000 2.524 53 Y HA 0.411 4.961 4.550 -0.001 0.000 0.344 53 Y C -1.034 174.751 175.900 -0.191 0.000 1.012 53 Y CA -0.503 57.527 58.100 -0.116 0.000 1.068 53 Y CB 1.560 40.000 38.460 -0.033 0.000 1.249 53 Y HN 0.516 nan 8.280 nan 0.000 0.468 54 Y N 2.239 122.275 120.300 -0.440 0.000 2.326 54 Y HA 0.470 5.019 4.550 -0.001 0.000 0.337 54 Y C 0.265 175.969 175.900 -0.326 0.000 1.023 54 Y CA -0.948 56.800 58.100 -0.587 0.000 1.143 54 Y CB 0.991 38.785 38.460 -1.110 0.000 1.183 54 Y HN 0.382 nan 8.280 nan 0.000 0.485 55 V N 3.354 122.787 119.914 -0.802 0.000 3.017 55 V HA 0.597 4.717 4.120 -0.001 0.000 0.354 55 V C 0.627 176.352 176.094 -0.616 0.000 1.389 55 V CA 0.264 62.280 62.300 -0.473 0.000 1.163 55 V CB -0.213 31.461 31.823 -0.248 0.000 1.178 55 V HN 0.855 nan 8.190 nan 0.000 0.547 56 G N 1.236 109.290 108.800 -1.243 0.000 2.574 56 G HA2 0.595 4.555 3.960 -0.001 0.000 0.248 56 G HA3 0.595 4.555 3.960 -0.001 0.000 0.248 56 G C 0.123 174.912 174.900 -0.185 0.000 1.422 56 G CA 0.313 44.948 45.100 -0.775 0.000 1.051 56 G HN 0.652 nan 8.290 nan 0.000 0.560 67 D N 0.378 120.814 120.400 0.060 0.000 2.957 67 D HA 0.211 4.851 4.640 -0.001 0.000 0.175 67 D C -0.122 176.239 176.300 0.102 0.000 1.502 67 D CA 0.164 54.232 54.000 0.114 0.000 1.524 67 D CB -0.050 40.866 40.800 0.194 0.000 1.300 67 D HN 0.057 nan 8.370 nan 0.000 0.241 68 L N 1.844 123.093 121.223 0.044 0.000 2.534 68 L HA 0.466 4.805 4.340 -0.001 0.000 0.271 68 L C 0.273 177.102 176.870 -0.068 0.000 1.178 68 L CA -0.416 54.357 54.840 -0.113 0.000 0.907 68 L CB 0.702 42.650 42.059 -0.185 0.000 1.164 68 L HN 0.207 nan 8.230 nan 0.000 0.482 69 A N 3.616 126.416 122.820 -0.034 0.000 2.290 69 A HA 0.690 5.009 4.320 -0.001 0.000 0.310 69 A C -0.090 177.290 177.584 -0.341 0.000 1.202 69 A CA -0.300 51.698 52.037 -0.065 0.000 0.837 69 A CB 0.847 20.022 19.000 0.291 0.000 1.139 69 A HN 0.657 nan 8.150 nan 0.000 0.509 70 S N 0.421 115.635 115.700 -0.810 0.000 2.548 70 S HA 0.743 5.212 4.470 -0.001 0.000 0.286 70 S C -1.493 172.463 174.600 -1.073 0.000 1.098 70 S CA -0.254 57.543 58.200 -0.671 0.000 0.930 70 S CB 0.998 63.941 63.200 -0.428 0.000 1.070 70 S HN 0.540 nan 8.310 nan 0.000 0.480 71 Y N 0.888 121.037 120.300 -0.252 0.000 2.512 71 Y HA 0.704 5.254 4.550 -0.001 0.000 0.348 71 Y C -0.665 175.130 175.900 -0.176 0.000 0.990 71 Y CA -0.984 56.988 58.100 -0.214 0.000 1.033 71 Y CB 1.386 39.745 38.460 -0.169 0.000 1.259 71 Y HN 0.496 nan 8.280 nan 0.000 0.461 72 L N 3.745 124.972 121.223 0.007 0.000 2.356 72 L HA 0.693 5.032 4.340 -0.001 0.000 0.277 72 L C -1.670 175.205 176.870 0.009 0.000 0.996 72 L CA -0.508 54.306 54.840 -0.042 0.000 0.822 72 L CB 0.991 42.995 42.059 -0.092 0.000 1.256 72 L HN 0.513 nan 8.230 nan 0.000 0.413 73 I N 5.729 126.258 120.570 -0.067 0.000 2.362 73 I HA 0.410 4.580 4.170 -0.001 0.000 0.289 73 I C -0.536 175.502 176.117 -0.131 0.000 0.994 73 I CA -0.342 60.926 61.300 -0.054 0.000 1.158 73 I CB 1.814 39.763 38.000 -0.085 0.000 1.315 73 I HN 0.212 nan 8.210 nan 0.000 0.451 74 V N 5.711 125.546 119.914 -0.133 0.000 2.394 74 V HA 0.676 4.795 4.120 -0.001 0.000 0.282 74 V C 0.317 176.327 176.094 -0.139 0.000 1.031 74 V CA -0.331 61.799 62.300 -0.283 0.000 0.881 74 V CB 1.480 32.941 31.823 -0.605 0.000 0.982 74 V HN 0.880 nan 8.190 nan 0.000 0.451 75 T N 3.806 118.281 114.554 -0.130 0.000 2.887 75 T HA 0.720 5.070 4.350 -0.001 0.000 0.292 75 T C -2.915 171.753 174.700 -0.054 0.000 1.087 75 T CA -2.236 59.824 62.100 -0.068 0.000 1.009 75 T CB 2.482 71.316 68.868 -0.056 0.000 1.203 75 T HN 0.346 nan 8.240 nan 0.000 0.518 79 G N 1.092 109.854 108.800 -0.062 0.000 2.371 79 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.663 79 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.663 79 G C -1.578 173.252 174.900 -0.117 0.000 1.311 79 G CA -0.925 44.125 45.100 -0.083 0.000 0.985 79 G HN 0.013 nan 8.290 nan 0.000 0.566 80 N N -0.856 117.761 118.700 -0.137 0.000 2.362 80 N HA 0.746 5.485 4.740 -0.001 0.000 0.299 80 N C -0.486 174.935 175.510 -0.149 0.000 1.170 80 N CA -0.535 52.414 53.050 -0.169 0.000 0.825 80 N CB 1.863 40.220 38.487 -0.217 0.000 1.299 80 N HN 0.596 nan 8.380 nan 0.000 0.502 81 I N 1.205 121.684 120.570 -0.152 0.000 2.404 81 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 81 I C -0.741 175.284 176.117 -0.153 0.000 0.992 81 I CA -0.928 60.278 61.300 -0.157 0.000 1.149 81 I CB 1.769 39.660 38.000 -0.181 0.000 1.315 81 I HN 0.172 nan 8.210 nan 0.000 0.446 82 L N 8.169 129.303 121.223 -0.147 0.000 2.322 82 L HA 0.615 4.954 4.340 -0.001 0.000 0.281 82 L C -0.893 175.895 176.870 -0.136 0.000 1.014 82 L CA -0.114 54.653 54.840 -0.123 0.000 0.815 82 L CB 1.239 43.240 42.059 -0.098 0.000 1.247 82 L HN 0.391 nan 8.230 nan 0.000 0.421 83 I N 5.801 126.306 120.570 -0.110 0.000 2.389 83 I HA 0.435 4.604 4.170 -0.001 0.000 0.288 83 I C -0.812 175.291 176.117 -0.023 0.000 0.999 83 I CA -0.828 60.412 61.300 -0.100 0.000 1.129 83 I CB 1.091 39.016 38.000 -0.124 0.000 1.288 83 I HN 0.672 nan 8.210 nan 0.000 0.444 84 N N 3.539 122.229 118.700 -0.016 0.000 4.125 84 N HA -0.140 4.600 4.740 -0.001 0.000 0.300 84 N C 0.482 175.950 175.510 -0.070 0.000 2.192 84 N CA 0.794 53.834 53.050 -0.016 0.000 2.752 84 N CB -0.185 38.308 38.487 0.010 0.000 0.379 84 N HN 0.857 nan 8.380 nan 0.000 0.588 85 S N -0.098 115.557 115.700 -0.075 0.000 2.524 85 S HA 0.067 4.536 4.470 -0.001 0.000 0.216 85 S C 0.531 175.066 174.600 -0.109 0.000 0.987 85 S CA 0.719 58.863 58.200 -0.092 0.000 0.909 85 S CB 0.431 63.565 63.200 -0.110 0.000 0.781 85 S HN 0.631 nan 8.310 nan 0.000 0.521 86 D N 0.997 121.309 120.400 -0.148 0.000 3.395 86 D HA -0.190 4.450 4.640 -0.001 0.000 0.238 86 D C 0.212 176.411 176.300 -0.167 0.000 1.741 86 D CA 1.234 55.113 54.000 -0.203 0.000 1.135 86 D CB -1.129 39.572 40.800 -0.166 0.000 0.767 86 D HN 0.361 nan 8.370 nan 0.000 0.934 90 A N 1.205 124.033 122.820 0.013 0.000 2.121 90 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 90 A C 1.478 179.055 177.584 -0.012 0.000 1.154 90 A CA 1.526 53.566 52.037 0.006 0.000 0.679 90 A CB -0.667 18.346 19.000 0.021 0.000 0.795 90 A HN 0.254 nan 8.150 nan 0.000 0.458 91 N N -0.748 117.939 118.700 -0.022 0.000 2.412 91 N HA 0.070 4.809 4.740 -0.001 0.000 0.184 91 N C 1.197 176.669 175.510 -0.064 0.000 1.101 91 N CA 0.468 53.492 53.050 -0.043 0.000 0.881 91 N CB 0.228 38.681 38.487 -0.056 0.000 0.969 91 N HN 0.222 nan 8.380 nan 0.000 0.459 92 V N 1.855 121.738 119.914 -0.050 0.000 2.295 92 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 92 V C -0.768 175.248 176.094 -0.131 0.000 1.049 92 V CA 1.808 64.075 62.300 -0.055 0.000 1.024 92 V CB -1.099 30.722 31.823 -0.003 0.000 0.648 92 V HN 0.209 nan 8.190 nan 0.000 0.447 93 P HA -0.105 nan 4.420 nan 0.000 0.220 93 P C 1.824 179.017 177.300 -0.177 0.000 1.148 93 P CA 1.438 64.437 63.100 -0.167 0.000 0.803 93 P CB -0.077 31.562 31.700 -0.102 0.000 0.782 94 M N -1.906 117.618 119.600 -0.126 0.000 2.200 94 M HA -0.070 4.410 4.480 -0.001 0.000 0.265 94 M C 2.013 178.231 176.300 -0.138 0.000 1.066 94 M CA 1.590 56.825 55.300 -0.107 0.000 1.127 94 M CB -0.640 31.920 32.600 -0.066 0.000 1.379 94 M HN -0.112 nan 8.290 nan 0.000 0.420 95 I N 0.205 120.681 120.570 -0.157 0.000 2.202 95 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 95 I C 2.572 178.550 176.117 -0.232 0.000 1.091 95 I CA 1.289 62.493 61.300 -0.160 0.000 1.368 95 I CB -0.418 37.518 38.000 -0.107 0.000 1.058 95 I HN 0.287 nan 8.210 nan 0.000 0.410 96 K N 1.483 121.603 120.400 -0.466 0.000 2.032 96 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 96 K C 2.179 178.549 176.600 -0.384 0.000 1.048 96 K CA 1.779 57.575 56.287 -0.818 0.000 0.927 96 K CB -0.177 31.585 32.500 -1.231 0.000 0.712 96 K HN 0.293 nan 8.250 nan 0.000 0.441 97 A N 0.460 123.118 122.820 -0.269 0.000 1.933 97 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 97 A C 2.182 179.702 177.584 -0.107 0.000 1.175 97 A CA 2.039 53.981 52.037 -0.159 0.000 0.628 97 A CB -0.599 18.328 19.000 -0.122 0.000 0.814 97 A HN 0.394 nan 8.150 nan 0.000 0.444 98 S N -0.299 115.341 115.700 -0.099 0.000 2.368 98 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 98 S C 1.798 176.379 174.600 -0.032 0.000 1.029 98 S CA 1.314 59.483 58.200 -0.052 0.000 0.988 98 S CB -0.445 62.719 63.200 -0.061 0.000 0.838 98 S HN 0.547 nan 8.310 nan 0.000 0.462 99 I N 1.354 121.903 120.570 -0.035 0.000 2.226 99 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 99 I C 2.291 178.431 176.117 0.039 0.000 1.100 99 I CA 1.294 62.622 61.300 0.046 0.000 1.374 99 I CB -0.239 37.818 38.000 0.096 0.000 1.057 99 I HN 0.228 nan 8.210 nan 0.000 0.413 100 K N 0.463 120.850 120.400 -0.022 0.000 2.155 100 K HA -0.194 4.126 4.320 -0.001 0.000 0.203 100 K C 2.093 178.644 176.600 -0.082 0.000 1.052 100 K CA 0.904 57.165 56.287 -0.043 0.000 0.948 100 K CB -0.089 32.379 32.500 -0.054 0.000 0.728 100 K HN -0.012 nan 8.250 nan 0.000 0.448 101 K N 1.723 122.082 120.400 -0.070 0.000 2.147 101 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 101 K C 1.525 178.064 176.600 -0.102 0.000 1.049 101 K CA 1.219 57.467 56.287 -0.065 0.000 0.936 101 K CB -0.182 32.300 32.500 -0.030 0.000 0.722 101 K HN 0.075 nan 8.250 nan 0.000 0.446 102 L N -0.929 120.211 121.223 -0.138 0.000 2.552 102 L HA 0.121 4.460 4.340 -0.001 0.000 0.227 102 L C 1.168 177.637 176.870 -0.668 0.000 1.146 102 L CA 0.594 55.263 54.840 -0.285 0.000 0.858 102 L CB -0.236 41.709 42.059 -0.190 0.000 0.969 102 L HN 0.594 nan 8.230 nan 0.000 0.451 103 G N -1.046 107.461 108.800 -0.488 0.000 2.157 103 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.239 103 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.239 103 G C 0.048 174.640 174.900 -0.514 0.000 0.982 103 G CA -0.427 44.371 45.100 -0.503 0.000 0.650 103 G HN 0.124 nan 8.290 nan 0.000 0.527 104 F N 0.555 120.449 119.950 -0.092 0.000 2.457 104 F HA 0.708 5.235 4.527 -0.000 0.000 0.330 104 F C 0.923 176.700 175.800 -0.037 0.000 1.069 104 F CA -1.063 56.885 58.000 -0.087 0.000 1.009 104 F CB 0.926 39.838 39.000 -0.147 0.000 1.276 104 F HN -0.151 nan 8.300 nan 0.000 0.492 105 K N 0.850 121.373 120.400 0.205 0.000 2.206 105 K HA 0.207 4.527 4.320 -0.001 0.000 0.264 105 K C 0.272 176.975 176.600 0.172 0.000 0.967 105 K CA -0.547 55.823 56.287 0.138 0.000 0.844 105 K CB 1.375 33.926 32.500 0.086 0.000 1.099 105 K HN 0.494 nan 8.250 nan 0.000 0.441 106 F N 2.646 122.593 119.950 -0.005 0.000 2.216 106 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 106 F C 2.111 177.891 175.800 -0.033 0.000 1.085 106 F CA 1.823 59.807 58.000 -0.026 0.000 1.326 106 F CB -0.154 38.827 39.000 -0.031 0.000 1.027 106 F HN 0.593 nan 8.300 nan 0.000 0.497 107 S N -1.263 114.451 115.700 0.024 0.000 2.507 107 S HA -0.138 4.331 4.470 -0.001 0.000 0.235 107 S C 1.348 175.888 174.600 -0.101 0.000 0.988 107 S CA 1.143 59.292 58.200 -0.085 0.000 0.944 107 S CB -0.527 62.664 63.200 -0.016 0.000 0.762 107 S HN 0.352 nan 8.310 nan 0.000 0.526 108 D N 1.768 122.128 120.400 -0.066 0.000 2.328 108 D HA 0.100 4.739 4.640 -0.001 0.000 0.226 108 D C -0.253 175.975 176.300 -0.120 0.000 1.066 108 D CA 0.361 54.317 54.000 -0.074 0.000 0.861 108 D CB -0.044 40.732 40.800 -0.041 0.000 0.912 108 D HN 0.349 nan 8.370 nan 0.000 0.521 109 T N 1.668 116.113 114.554 -0.182 0.000 2.743 109 T HA 0.071 4.421 4.350 -0.001 0.000 0.290 109 T C 1.420 176.012 174.700 -0.179 0.000 0.908 109 T CA -0.215 61.762 62.100 -0.204 0.000 1.092 109 T CB 1.191 69.872 68.868 -0.313 0.000 0.882 109 T HN -0.115 nan 8.240 nan 0.000 0.531 110 K N 2.477 122.796 120.400 -0.135 0.000 2.242 110 K HA 0.284 4.603 4.320 -0.001 0.000 0.200 110 K C 0.630 177.176 176.600 -0.090 0.000 1.050 110 K CA 0.661 56.886 56.287 -0.104 0.000 0.981 110 K CB 0.598 33.048 32.500 -0.084 0.000 0.795 110 K HN 0.540 nan 8.250 nan 0.000 0.477 111 I N 1.118 121.628 120.570 -0.100 0.000 2.619 111 I HA 0.236 4.406 4.170 -0.001 0.000 0.292 111 I C -1.438 174.624 176.117 -0.091 0.000 1.100 111 I CA -1.246 60.008 61.300 -0.077 0.000 1.043 111 I CB 2.511 40.462 38.000 -0.082 0.000 1.239 111 I HN -0.211 nan 8.210 nan 0.000 0.420 112 L N 7.191 128.394 121.223 -0.034 0.000 2.356 112 L HA 0.705 5.045 4.340 -0.001 0.000 0.277 112 L C -1.476 175.453 176.870 0.098 0.000 0.996 112 L CA -0.089 54.735 54.840 -0.027 0.000 0.822 112 L CB 1.407 43.406 42.059 -0.100 0.000 1.256 112 L HN 0.467 nan 8.230 nan 0.000 0.413 113 L N 5.440 126.660 121.223 -0.005 0.000 2.283 113 L HA 0.711 5.050 4.340 -0.001 0.000 0.259 113 L C -0.520 176.412 176.870 0.104 0.000 1.027 113 L CA -0.976 53.874 54.840 0.017 0.000 0.828 113 L CB 2.115 43.917 42.059 -0.428 0.000 1.380 113 L HN 0.671 nan 8.230 nan 0.000 0.425 114 I N -3.338 117.382 120.570 0.250 0.000 2.969 114 I HA 0.488 4.657 4.170 -0.001 0.000 0.307 114 I C 0.186 176.515 176.117 0.354 0.000 1.149 114 I CA -0.577 60.862 61.300 0.232 0.000 1.008 114 I CB 2.271 40.400 38.000 0.214 0.000 1.232 114 I HN 0.422 nan 8.210 nan 0.000 0.435 115 S N 0.733 116.543 115.700 0.183 0.000 2.357 115 S HA 0.012 4.481 4.470 -0.001 0.000 0.221 115 S C 0.246 174.945 174.600 0.166 0.000 1.031 115 S CA 1.054 59.356 58.200 0.170 0.000 0.982 115 S CB -0.401 62.772 63.200 -0.045 0.000 0.853 115 S HN 0.897 nan 8.310 nan 0.000 0.458 116 H N -2.646 116.450 119.070 0.043 0.000 3.003 116 H HA 0.540 5.095 4.556 -0.001 0.000 0.327 116 H C -1.448 173.926 175.328 0.077 0.000 1.353 116 H CA -0.804 55.271 56.048 0.046 0.000 1.142 116 H CB 0.993 30.778 29.762 0.037 0.000 1.864 116 H HN -0.002 nan 8.280 nan 0.000 0.529 117 A N 2.361 125.303 122.820 0.202 0.000 3.037 117 A HA 0.260 4.579 4.320 -0.001 0.000 0.272 117 A C -0.669 177.076 177.584 0.268 0.000 1.723 117 A CA -0.028 52.128 52.037 0.198 0.000 1.413 117 A CB -1.431 17.714 19.000 0.243 0.000 1.112 117 A HN 0.660 nan 8.150 nan 0.000 0.606 118 H N -0.568 118.590 119.070 0.146 0.000 2.821 118 H HA 0.342 4.897 4.556 -0.001 0.000 0.373 118 H C 0.782 175.859 175.328 -0.418 0.000 1.165 118 H CA -0.879 55.202 56.048 0.056 0.000 1.154 118 H CB 1.344 31.221 29.762 0.193 0.000 1.765 118 H HN 0.537 nan 8.280 nan 0.000 0.549 119 F N 0.870 120.665 119.950 -0.258 0.000 2.154 119 F HA -0.232 4.294 4.527 -0.001 0.000 0.301 119 F C 1.835 177.359 175.800 -0.461 0.000 1.087 119 F CA 1.311 59.002 58.000 -0.514 0.000 1.274 119 F CB -0.263 38.648 39.000 -0.148 0.000 1.009 119 F HN 0.507 nan 8.300 nan 0.000 0.485 120 D N -1.067 118.354 120.400 -1.633 0.000 2.350 120 D HA -0.200 4.439 4.640 -0.001 0.000 0.216 120 D C 1.319 176.928 176.300 -1.151 0.000 0.968 120 D CA 1.377 54.535 54.000 -1.402 0.000 0.894 120 D CB -0.980 38.792 40.800 -1.712 0.000 0.909 120 D HN 0.522 nan 8.370 nan 0.000 0.520 121 H N -0.565 118.200 119.070 -0.508 0.000 2.885 121 H HA 0.507 5.062 4.556 -0.001 0.000 0.260 121 H C 1.063 176.224 175.328 -0.280 0.000 0.985 121 H CA 0.725 56.546 56.048 -0.378 0.000 1.210 121 H CB 1.005 30.507 29.762 -0.434 0.000 1.466 121 H HN 0.313 nan 8.280 nan 0.000 0.493 122 A N 0.331 122.979 122.820 -0.286 0.000 2.551 122 A HA 0.521 4.840 4.320 -0.001 0.000 0.252 122 A C 2.039 179.451 177.584 -0.287 0.000 1.199 122 A CA 0.579 52.482 52.037 -0.224 0.000 0.972 122 A CB 0.093 18.999 19.000 -0.158 0.000 1.153 122 A HN 0.215 nan 8.150 nan 0.000 0.559 123 A N 0.058 122.678 122.820 -0.333 0.000 1.972 123 A HA 0.155 4.475 4.320 -0.001 0.000 0.219 123 A C 2.012 179.615 177.584 0.031 0.000 1.169 123 A CA 1.751 53.734 52.037 -0.091 0.000 0.635 123 A CB -0.801 18.219 19.000 0.033 0.000 0.810 123 A HN 0.862 nan 8.150 nan 0.000 0.446 124 G N -1.188 107.590 108.800 -0.037 0.000 3.026 124 G HA2 0.179 4.138 3.960 -0.001 0.000 0.208 124 G HA3 0.179 4.138 3.960 -0.001 0.000 0.208 124 G C 1.313 176.180 174.900 -0.056 0.000 1.169 124 G CA 0.781 45.867 45.100 -0.023 0.000 0.788 124 G HN 0.434 nan 8.290 nan 0.000 0.533 125 S N 0.669 116.312 115.700 -0.095 0.000 2.368 125 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 125 S C 2.175 176.648 174.600 -0.213 0.000 1.030 125 S CA 1.435 59.472 58.200 -0.272 0.000 0.999 125 S CB -0.083 62.796 63.200 -0.536 0.000 0.844 125 S HN 0.488 nan 8.310 nan 0.000 0.459 126 E N 1.709 121.871 120.200 -0.064 0.000 2.077 126 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 126 E C 1.829 178.411 176.600 -0.029 0.000 0.989 126 E CA 1.093 57.478 56.400 -0.025 0.000 0.800 126 E CB -0.513 29.212 29.700 0.042 0.000 0.746 126 E HN 0.482 nan 8.360 nan 0.000 0.452 127 L N -0.059 121.158 121.223 -0.010 0.000 2.046 127 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 127 L C 2.540 179.413 176.870 0.005 0.000 1.077 127 L CA 1.146 55.993 54.840 0.011 0.000 0.747 127 L CB -0.383 41.694 42.059 0.030 0.000 0.896 127 L HN 0.206 nan 8.230 nan 0.000 0.432 128 I N -0.417 120.136 120.570 -0.029 0.000 2.286 128 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 128 I C 2.512 178.541 176.117 -0.148 0.000 1.115 128 I CA 1.315 62.577 61.300 -0.063 0.000 1.392 128 I CB -0.269 37.671 38.000 -0.100 0.000 1.065 128 I HN 0.229 nan 8.210 nan 0.000 0.418 129 K N 0.481 120.794 120.400 -0.145 0.000 2.057 129 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 129 K C 2.156 178.706 176.600 -0.084 0.000 1.049 129 K CA 1.362 57.574 56.287 -0.124 0.000 0.931 129 K CB -0.174 32.267 32.500 -0.099 0.000 0.714 129 K HN 0.406 nan 8.250 nan 0.000 0.440 130 Q N 0.606 120.375 119.800 -0.052 0.000 2.084 130 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 130 Q C 2.027 178.009 176.000 -0.029 0.000 0.978 130 Q CA 1.407 57.194 55.803 -0.027 0.000 0.844 130 Q CB 0.029 28.765 28.738 -0.004 0.000 0.898 130 Q HN 0.380 nan 8.270 nan 0.000 0.426 131 Q N -0.723 119.061 119.800 -0.027 0.000 2.331 131 Q HA -0.047 4.292 4.340 -0.001 0.000 0.203 131 Q C 1.581 177.507 176.000 -0.123 0.000 0.944 131 Q CA 1.529 57.329 55.803 -0.005 0.000 0.892 131 Q CB 0.517 29.347 28.738 0.154 0.000 0.983 131 Q HN 0.437 nan 8.270 nan 0.000 0.482 132 T N -4.185 110.229 114.554 -0.233 0.000 2.986 132 T HA 0.155 4.505 4.350 -0.001 0.000 0.264 132 T C 0.386 174.967 174.700 -0.199 0.000 0.964 132 T CA -0.381 61.529 62.100 -0.317 0.000 0.895 132 T CB 0.547 69.072 68.868 -0.571 0.000 1.163 132 T HN -0.091 nan 8.240 nan 0.000 0.517 133 K N 0.744 121.057 120.400 -0.144 0.000 3.341 133 K HA -0.102 4.217 4.320 -0.001 0.000 0.305 133 K C 0.504 177.044 176.600 -0.100 0.000 1.270 133 K CA 0.840 57.068 56.287 -0.097 0.000 0.897 133 K CB -2.881 29.575 32.500 -0.073 0.000 1.264 133 K HN 0.892 nan 8.250 nan 0.000 0.468 134 A N 1.335 124.071 122.820 -0.140 0.000 2.466 134 A HA 0.216 4.535 4.320 -0.001 0.000 0.238 134 A C 0.373 177.922 177.584 -0.058 0.000 1.074 134 A CA 0.248 52.213 52.037 -0.120 0.000 0.774 134 A CB 0.230 19.130 19.000 -0.167 0.000 1.015 134 A HN 0.226 nan 8.150 nan 0.000 0.498 135 K N 1.049 121.434 120.400 -0.024 0.000 2.276 135 K HA 0.209 4.528 4.320 -0.001 0.000 0.285 135 K C -1.224 175.439 176.600 0.104 0.000 1.062 135 K CA -0.105 56.201 56.287 0.032 0.000 0.918 135 K CB 0.792 33.302 32.500 0.017 0.000 1.055 135 K HN 0.597 nan 8.250 nan 0.000 0.477 136 Y N 4.617 124.904 120.300 -0.022 0.000 2.350 136 Y HA 0.250 4.800 4.550 -0.001 0.000 0.340 136 Y C -0.530 175.377 175.900 0.011 0.000 1.006 136 Y CA -0.944 57.151 58.100 -0.007 0.000 1.166 136 Y CB 0.512 38.976 38.460 0.006 0.000 1.168 136 Y HN 0.481 nan 8.280 nan 0.000 0.502 137 M N 6.723 126.388 119.600 0.107 0.000 2.321 137 M HA 0.603 5.082 4.480 -0.001 0.000 0.315 137 M C -1.408 174.854 176.300 -0.063 0.000 1.052 137 M CA -0.966 54.329 55.300 -0.009 0.000 0.936 137 M CB 2.004 34.645 32.600 0.069 0.000 1.639 137 M HN 0.253 nan 8.290 nan 0.000 0.433 138 V N 2.973 122.802 119.914 -0.142 0.000 2.808 138 V HA 0.397 4.517 4.120 -0.001 0.000 0.308 138 V C -0.365 175.657 176.094 -0.120 0.000 1.099 138 V CA -0.855 61.364 62.300 -0.135 0.000 0.920 138 V CB 2.247 33.894 31.823 -0.294 0.000 1.014 138 V HN 0.939 nan 8.190 nan 0.000 0.425 139 M N 3.022 122.566 119.600 -0.094 0.000 2.260 139 M HA 0.073 4.552 4.480 -0.001 0.000 0.348 139 M C 1.206 177.403 176.300 -0.172 0.000 1.342 139 M CA 0.507 55.712 55.300 -0.158 0.000 1.040 139 M CB -0.119 32.399 32.600 -0.136 0.000 1.810 139 M HN 0.816 nan 8.290 nan 0.000 0.453 140 D N 2.906 123.152 120.400 -0.257 0.000 2.192 140 D HA -0.253 4.386 4.640 -0.001 0.000 0.189 140 D C 1.025 177.256 176.300 -0.115 0.000 1.007 140 D CA 2.399 56.274 54.000 -0.207 0.000 0.859 140 D CB 0.166 40.830 40.800 -0.227 0.000 0.936 140 D HN 0.848 nan 8.370 nan 0.000 0.447 141 E N -0.245 119.893 120.200 -0.103 0.000 2.265 141 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 141 E C 1.170 177.726 176.600 -0.073 0.000 0.996 141 E CA 1.030 57.376 56.400 -0.089 0.000 0.832 141 E CB -0.031 29.608 29.700 -0.101 0.000 0.756 141 E HN 0.344 nan 8.360 nan 0.000 0.491 142 D N -1.302 119.066 120.400 -0.054 0.000 2.369 142 D HA 0.053 4.693 4.640 -0.001 0.000 0.211 142 D C 1.347 177.647 176.300 -0.001 0.000 1.077 142 D CA 0.037 54.034 54.000 -0.005 0.000 0.842 142 D CB 0.527 41.343 40.800 0.026 0.000 0.947 142 D HN -0.017 nan 8.370 nan 0.000 0.509 143 V N 0.336 120.224 119.914 -0.043 0.000 2.343 143 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 143 V C 2.538 178.623 176.094 -0.015 0.000 1.051 143 V CA 1.882 64.153 62.300 -0.049 0.000 1.036 143 V CB -0.496 31.284 31.823 -0.073 0.000 0.654 143 V HN 0.235 nan 8.190 nan 0.000 0.451 144 S N -0.314 115.380 115.700 -0.011 0.000 2.370 144 S HA -0.189 4.281 4.470 -0.001 0.000 0.226 144 S C 1.970 176.578 174.600 0.014 0.000 1.033 144 S CA 2.013 60.210 58.200 -0.005 0.000 1.011 144 S CB -0.242 62.954 63.200 -0.007 0.000 0.852 144 S HN 0.352 nan 8.310 nan 0.000 0.457 145 V N 2.240 122.190 119.914 0.059 0.000 2.427 145 V HA -0.115 4.005 4.120 -0.001 0.000 0.248 145 V C 2.390 178.558 176.094 0.123 0.000 1.051 145 V CA 1.367 63.736 62.300 0.114 0.000 1.048 145 V CB -0.567 31.392 31.823 0.227 0.000 0.666 145 V HN 0.493 nan 8.190 nan 0.000 0.456 146 I N -0.248 120.417 120.570 0.159 0.000 2.252 146 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 146 I C 2.334 178.499 176.117 0.081 0.000 1.102 146 I CA 1.664 63.097 61.300 0.222 0.000 1.385 146 I CB -1.016 37.078 38.000 0.156 0.000 1.064 146 I HN 0.274 nan 8.210 nan 0.000 0.414 147 L N 0.626 121.862 121.223 0.022 0.000 2.131 147 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 147 L C 2.334 179.163 176.870 -0.068 0.000 1.092 147 L CA 1.605 56.440 54.840 -0.009 0.000 0.759 147 L CB -0.605 41.445 42.059 -0.015 0.000 0.903 147 L HN 0.331 nan 8.230 nan 0.000 0.435 148 S N -0.872 114.762 115.700 -0.110 0.000 2.575 148 S HA 0.162 4.632 4.470 -0.001 0.000 0.215 148 S C 1.474 175.871 174.600 -0.338 0.000 0.966 148 S CA 0.246 58.337 58.200 -0.182 0.000 0.911 148 S CB 0.319 63.430 63.200 -0.148 0.000 0.780 148 S HN 0.498 nan 8.310 nan 0.000 0.514 149 G N 0.786 109.307 108.800 -0.465 0.000 2.258 149 G HA2 0.044 4.003 3.960 -0.001 0.000 0.274 149 G HA3 0.044 4.003 3.960 -0.001 0.000 0.274 149 G C 1.069 175.339 174.900 -1.050 0.000 1.021 149 G CA 0.424 44.946 45.100 -0.964 0.000 0.798 149 G HN 1.860 nan 8.290 nan 0.000 0.507 150 G N -1.169 107.280 108.800 -0.585 0.000 2.213 150 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 150 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 150 G C 1.097 175.945 174.900 -0.086 0.000 0.991 150 G CA 1.071 46.115 45.100 -0.093 0.000 0.629 150 G HN 0.881 nan 8.290 nan 0.000 0.517 151 K N 0.852 121.039 120.400 -0.355 0.000 2.283 151 K HA 0.027 4.347 4.320 -0.001 0.000 0.202 151 K C 2.383 178.934 176.600 -0.082 0.000 1.048 151 K CA 1.547 57.640 56.287 -0.323 0.000 0.948 151 K CB -0.108 32.138 32.500 -0.423 0.000 0.742 151 K HN 0.631 nan 8.250 nan 0.000 0.458 152 S N 0.148 115.826 115.700 -0.036 0.000 2.557 152 S HA 0.009 4.479 4.470 -0.001 0.000 0.223 152 S C 0.245 174.895 174.600 0.084 0.000 0.969 152 S CA -0.560 57.651 58.200 0.019 0.000 0.927 152 S CB 0.006 63.209 63.200 0.004 0.000 0.806 152 S HN 0.096 nan 8.310 nan 0.000 0.489 153 D N 2.034 122.515 120.400 0.134 0.000 2.493 153 D HA -0.041 4.599 4.640 -0.001 0.000 0.240 153 D C 1.080 177.444 176.300 0.107 0.000 1.142 153 D CA -0.058 54.055 54.000 0.189 0.000 0.872 153 D CB 0.428 41.417 40.800 0.315 0.000 1.173 153 D HN 0.382 nan 8.370 nan 0.000 0.467 154 F N 3.618 123.624 119.950 0.093 0.000 2.333 154 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 154 F C 1.582 177.417 175.800 0.059 0.000 1.083 154 F CA 1.189 59.218 58.000 0.049 0.000 1.395 154 F CB -0.397 38.608 39.000 0.008 0.000 1.056 154 F HN 0.496 nan 8.300 nan 0.000 0.529 155 H N -1.920 116.601 119.070 -0.914 0.000 2.657 155 H HA 0.224 4.779 4.556 -0.001 0.000 0.262 155 H C 0.576 175.565 175.328 -0.565 0.000 0.965 155 H CA 0.558 56.090 56.048 -0.861 0.000 1.184 155 H CB -0.091 28.814 29.762 -1.428 0.000 1.443 155 H HN 0.236 nan 8.280 nan 0.000 0.462 156 Y N -0.234 120.037 120.300 -0.049 0.000 2.524 156 Y HA 0.392 4.941 4.550 -0.001 0.000 0.266 156 Y C 2.036 178.008 175.900 0.120 0.000 1.180 156 Y CA 0.227 58.359 58.100 0.054 0.000 1.244 156 Y CB 0.343 38.901 38.460 0.163 0.000 1.125 156 Y HN 0.317 nan 8.280 nan 0.000 0.524 157 A N 0.265 123.190 122.820 0.174 0.000 1.948 157 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 157 A C 1.313 179.051 177.584 0.257 0.000 1.177 157 A CA 1.490 53.648 52.037 0.202 0.000 0.636 157 A CB -0.352 18.703 19.000 0.091 0.000 0.815 157 A HN 0.314 nan 8.150 nan 0.000 0.449 161 S N 0.685 115.960 115.700 -0.708 0.000 2.469 161 S HA -0.184 4.286 4.470 -0.001 0.000 0.238 161 S C 1.799 175.934 174.600 -0.776 0.000 0.998 161 S CA 1.375 58.772 58.200 -1.337 0.000 0.957 161 S CB -0.246 62.562 63.200 -0.653 0.000 0.764 161 S HN 0.402 nan 8.310 nan 0.000 0.514 162 S N 1.526 116.959 115.700 -0.444 0.000 2.515 162 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 162 S C 1.659 175.992 174.600 -0.445 0.000 0.987 162 S CA 0.935 58.930 58.200 -0.342 0.000 0.936 162 S CB -1.034 62.021 63.200 -0.241 0.000 0.766 162 S HN 0.810 nan 8.310 nan 0.000 0.528 163 T N -2.416 111.917 114.554 -0.369 0.000 3.069 163 T HA 0.315 4.664 4.350 -0.001 0.000 0.252 163 T C 0.057 174.898 174.700 0.234 0.000 1.053 163 T CA -0.639 61.323 62.100 -0.230 0.000 0.964 163 T CB -0.415 68.429 68.868 -0.040 0.000 1.005 163 T HN 0.248 nan 8.240 nan 0.000 0.532 164 Y N 2.464 122.793 120.300 0.048 0.000 2.314 164 Y HA 0.555 5.104 4.550 -0.001 0.000 0.334 164 Y C 0.272 176.304 175.900 0.219 0.000 1.266 164 Y CA -2.467 55.680 58.100 0.078 0.000 1.391 164 Y CB 0.063 38.508 38.460 -0.026 0.000 1.306 164 Y HN 0.358 nan 8.280 nan 0.000 0.558 165 F N -3.288 116.795 119.950 0.220 0.000 2.685 165 F HA 0.597 5.123 4.527 -0.001 0.000 0.315 165 F C -0.427 175.436 175.800 0.105 0.000 1.126 165 F CA -1.601 56.489 58.000 0.150 0.000 0.950 165 F CB 0.460 39.567 39.000 0.179 0.000 1.360 165 F HN 0.156 nan 8.300 nan 0.000 0.469 166 T N 1.920 116.622 114.554 0.247 0.000 2.902 166 T HA 0.082 4.431 4.350 -0.001 0.000 0.301 166 T C -0.133 174.614 174.700 0.078 0.000 1.012 166 T CA -0.137 62.032 62.100 0.115 0.000 1.151 166 T CB 0.207 69.151 68.868 0.126 0.000 0.946 166 T HN 0.510 nan 8.240 nan 0.000 0.542 167 Q N 1.891 121.682 119.800 -0.015 0.000 2.392 167 Q HA 0.403 4.742 4.340 -0.001 0.000 0.262 167 Q C 0.378 176.419 176.000 0.069 0.000 1.003 167 Q CA -0.221 55.573 55.803 -0.016 0.000 0.888 167 Q CB 0.596 29.305 28.738 -0.049 0.000 1.260 167 Q HN 0.858 nan 8.270 nan 0.000 0.435 168 S N -0.435 115.334 115.700 0.115 0.000 2.625 168 S HA 0.620 5.089 4.470 -0.001 0.000 0.271 168 S C -0.629 174.063 174.600 0.152 0.000 1.161 168 S CA -0.961 57.332 58.200 0.155 0.000 0.820 168 S CB 1.685 65.032 63.200 0.245 0.000 1.137 168 S HN 0.620 nan 8.310 nan 0.000 0.470 169 T N -1.093 113.552 114.554 0.152 0.000 2.925 169 T HA 0.719 5.068 4.350 -0.001 0.000 0.285 169 T C -0.488 174.301 174.700 0.149 0.000 1.021 169 T CA -0.760 61.405 62.100 0.108 0.000 1.042 169 T CB 1.176 70.084 68.868 0.067 0.000 1.037 169 T HN 0.678 nan 8.240 nan 0.000 0.481 170 V N 2.864 122.802 119.914 0.040 0.000 2.383 170 V HA 0.227 4.347 4.120 -0.001 0.000 0.275 170 V C 0.563 176.659 176.094 0.003 0.000 1.036 170 V CA -0.437 61.837 62.300 -0.043 0.000 0.889 170 V CB 1.290 33.020 31.823 -0.155 0.000 0.985 170 V HN 0.980 nan 8.190 nan 0.000 0.459 171 D N 3.123 123.545 120.400 0.038 0.000 2.213 171 D HA 0.022 4.662 4.640 -0.001 0.000 0.205 171 D C 0.752 177.061 176.300 0.015 0.000 0.961 171 D CA 0.986 55.008 54.000 0.037 0.000 0.853 171 D CB 0.684 41.520 40.800 0.060 0.000 0.967 171 D HN 0.440 nan 8.370 nan 0.000 0.496 172 K N 0.855 121.255 120.400 -0.000 0.000 2.565 172 K HA 0.308 4.628 4.320 -0.001 0.000 0.249 172 K C -1.397 175.181 176.600 -0.036 0.000 0.958 172 K CA -0.426 55.861 56.287 -0.001 0.000 0.806 172 K CB 2.502 35.014 32.500 0.020 0.000 1.194 172 K HN -0.316 nan 8.250 nan 0.000 0.434 173 V N 5.954 125.841 119.914 -0.045 0.000 2.488 173 V HA 0.258 4.377 4.120 -0.001 0.000 0.277 173 V C 0.277 176.246 176.094 -0.208 0.000 1.046 173 V CA -0.432 61.790 62.300 -0.130 0.000 0.986 173 V CB 0.738 32.493 31.823 -0.114 0.000 0.989 173 V HN 0.660 nan 8.190 nan 0.000 0.475 174 L N 5.074 126.128 121.223 -0.281 0.000 2.400 174 L HA 0.673 5.013 4.340 -0.001 0.000 0.264 174 L C -0.431 176.066 176.870 -0.622 0.000 1.061 174 L CA -0.706 53.970 54.840 -0.274 0.000 0.799 174 L CB 1.246 43.250 42.059 -0.090 0.000 1.240 174 L HN 0.671 nan 8.230 nan 0.000 0.461 175 H N -1.889 117.144 119.070 -0.062 0.000 2.946 175 H HA 0.246 4.802 4.556 -0.001 0.000 0.365 175 H C -1.145 174.119 175.328 -0.108 0.000 1.197 175 H CA -0.888 55.115 56.048 -0.075 0.000 1.131 175 H CB 1.146 30.874 29.762 -0.056 0.000 1.849 175 H HN 0.405 nan 8.280 nan 0.000 0.555 176 D N 0.260 120.672 120.400 0.019 0.000 2.531 176 D HA 0.167 4.807 4.640 -0.001 0.000 0.239 176 D C 1.250 177.504 176.300 -0.077 0.000 1.144 176 D CA 2.087 56.054 54.000 -0.054 0.000 0.869 176 D CB 0.215 41.007 40.800 -0.013 0.000 1.160 176 D HN 0.854 nan 8.370 nan 0.000 0.484 177 G N 3.171 111.857 108.800 -0.191 0.000 2.179 177 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 177 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 177 G C 0.423 175.236 174.900 -0.145 0.000 0.977 177 G CA 0.473 45.446 45.100 -0.211 0.000 0.641 177 G HN 0.654 nan 8.290 nan 0.000 0.533 178 E N 0.546 120.687 120.200 -0.099 0.000 2.373 178 E HA 0.478 4.827 4.350 -0.001 0.000 0.267 178 E C 0.789 177.384 176.600 -0.009 0.000 1.032 178 E CA -0.551 55.834 56.400 -0.024 0.000 0.889 178 E CB 0.374 30.096 29.700 0.038 0.000 0.984 178 E HN 0.457 nan 8.360 nan 0.000 0.425 179 R N 1.873 122.391 120.500 0.029 0.000 2.536 179 R HA 0.451 4.791 4.340 -0.001 0.000 0.279 179 R C -1.046 175.317 176.300 0.105 0.000 1.001 179 R CA -0.842 55.299 56.100 0.068 0.000 1.027 179 R CB 1.685 32.010 30.300 0.042 0.000 1.096 179 R HN 0.267 nan 8.270 nan 0.000 0.502 180 V N 2.608 122.603 119.914 0.136 0.000 2.407 180 V HA 0.240 4.359 4.120 -0.001 0.000 0.291 180 V C -0.581 175.535 176.094 0.036 0.000 1.018 180 V CA -0.604 61.749 62.300 0.089 0.000 0.842 180 V CB 1.501 33.374 31.823 0.083 0.000 0.996 180 V HN 0.753 nan 8.190 nan 0.000 0.426 181 E N 4.601 124.811 120.200 0.017 0.000 2.199 181 E HA 0.742 5.091 4.350 -0.001 0.000 0.269 181 E C -1.387 175.205 176.600 -0.013 0.000 0.899 181 E CA -0.887 55.515 56.400 0.003 0.000 0.772 181 E CB 2.974 32.680 29.700 0.010 0.000 1.155 181 E HN 0.391 nan 8.360 nan 0.000 0.408 182 L N 0.997 122.206 121.223 -0.023 0.000 2.543 182 L HA 0.466 4.806 4.340 -0.001 0.000 0.265 182 L C 0.315 177.167 176.870 -0.029 0.000 0.945 182 L CA 0.387 55.208 54.840 -0.032 0.000 0.869 182 L CB 1.773 43.801 42.059 -0.051 0.000 1.294 182 L HN 0.684 nan 8.230 nan 0.000 0.405 183 G N 3.122 111.908 108.800 -0.023 0.000 2.321 183 G HA2 0.052 4.011 3.960 -0.001 0.000 0.287 183 G HA3 0.052 4.011 3.960 -0.001 0.000 0.287 183 G C 1.113 176.006 174.900 -0.013 0.000 1.018 183 G CA 1.162 46.251 45.100 -0.019 0.000 0.855 183 G HN 2.212 nan 8.290 nan 0.000 0.507 184 G N -2.676 106.119 108.800 -0.009 0.000 2.241 184 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.244 184 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.244 184 G C 0.537 175.436 174.900 -0.002 0.000 0.998 184 G CA 0.727 45.825 45.100 -0.003 0.000 0.621 184 G HN 1.597 nan 8.290 nan 0.000 0.519 185 T N 1.170 115.719 114.554 -0.008 0.000 2.869 185 T HA 0.528 4.877 4.350 -0.001 0.000 0.295 185 T C 0.055 174.754 174.700 -0.002 0.000 0.987 185 T CA 0.122 62.218 62.100 -0.007 0.000 1.109 185 T CB 2.229 71.085 68.868 -0.020 0.000 0.932 185 T HN 0.591 nan 8.240 nan 0.000 0.518 186 V N 5.089 125.011 119.914 0.013 0.000 2.407 186 V HA 0.421 4.540 4.120 -0.001 0.000 0.291 186 V C -0.630 175.496 176.094 0.053 0.000 1.018 186 V CA -0.873 61.445 62.300 0.029 0.000 0.842 186 V CB 1.303 33.145 31.823 0.032 0.000 0.996 186 V HN 0.584 nan 8.190 nan 0.000 0.426 187 L N 3.944 125.213 121.223 0.077 0.000 2.331 187 L HA 0.742 5.082 4.340 -0.001 0.000 0.275 187 L C 0.438 177.454 176.870 0.243 0.000 1.022 187 L CA 0.313 55.250 54.840 0.160 0.000 0.812 187 L CB 2.174 44.295 42.059 0.105 0.000 1.257 187 L HN 0.637 nan 8.230 nan 0.000 0.435 188 T N 1.691 116.405 114.554 0.267 0.000 2.824 188 T HA 0.720 5.069 4.350 -0.001 0.000 0.282 188 T C -0.434 174.209 174.700 -0.096 0.000 0.993 188 T CA -0.585 61.556 62.100 0.068 0.000 0.967 188 T CB 1.596 70.434 68.868 -0.050 0.000 0.960 188 T HN 0.660 nan 8.240 nan 0.000 0.441 189 A N 3.579 126.159 122.820 -0.400 0.000 2.276 189 A HA 0.523 4.843 4.320 -0.001 0.000 0.300 189 A C -0.275 176.904 177.584 -0.675 0.000 1.235 189 A CA -0.518 50.987 52.037 -0.886 0.000 0.867 189 A CB 0.099 18.594 19.000 -0.841 0.000 1.137 189 A HN 0.899 nan 8.150 nan 0.000 0.527 190 H N 2.834 121.657 119.070 -0.413 0.000 2.511 190 H HA 0.256 4.811 4.556 -0.001 0.000 0.328 190 H C -0.835 174.360 175.328 -0.221 0.000 1.044 190 H CA -0.624 55.287 56.048 -0.227 0.000 1.212 190 H CB 1.777 31.445 29.762 -0.158 0.000 1.428 190 H HN 0.587 nan 8.280 nan 0.000 0.483 191 L N 4.604 125.796 121.223 -0.053 0.000 2.433 191 L HA 0.119 4.458 4.340 -0.001 0.000 0.275 191 L C 0.414 177.293 176.870 0.016 0.000 1.128 191 L CA 0.216 55.030 54.840 -0.044 0.000 0.875 191 L CB -0.004 42.041 42.059 -0.023 0.000 1.171 191 L HN 0.748 nan 8.230 nan 0.000 0.463 195 G N 0.205 108.814 108.800 -0.318 0.000 3.246 195 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.196 195 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.196 195 G C 1.021 175.630 174.900 -0.485 0.000 2.019 195 G CA 1.055 45.604 45.100 -0.918 0.000 1.385 195 G HN 0.909 nan 8.290 nan 0.000 0.484 196 H N 2.103 120.936 119.070 -0.395 0.000 2.352 196 H HA 0.218 4.774 4.556 -0.001 0.000 0.299 196 H C 1.545 177.058 175.328 0.309 0.000 1.097 196 H CA 3.098 59.263 56.048 0.196 0.000 1.311 196 H CB 0.049 29.816 29.762 0.008 0.000 1.377 196 H HN 0.776 nan 8.280 nan 0.000 0.504 197 T N -3.400 111.216 114.554 0.103 0.000 2.883 197 T HA 0.353 4.702 4.350 -0.001 0.000 0.296 197 T C 0.719 175.428 174.700 0.016 0.000 1.117 197 T CA -0.951 61.221 62.100 0.120 0.000 1.006 197 T CB 1.970 70.836 68.868 -0.004 0.000 1.191 197 T HN 0.250 nan 8.240 nan 0.000 0.508 198 R N 0.503 120.932 120.500 -0.117 0.000 2.120 198 R HA 0.080 4.419 4.340 -0.001 0.000 0.234 198 R C 1.818 178.046 176.300 -0.119 0.000 1.123 198 R CA 1.469 57.400 56.100 -0.283 0.000 0.975 198 R CB -0.363 29.682 30.300 -0.425 0.000 0.866 198 R HN 0.816 nan 8.270 nan 0.000 0.446 199 G N -0.260 108.500 108.800 -0.066 0.000 3.774 199 G HA2 0.009 3.969 3.960 -0.001 0.000 0.287 199 G HA3 0.009 3.969 3.960 -0.001 0.000 0.287 199 G C -0.229 174.653 174.900 -0.029 0.000 1.030 199 G CA -0.556 44.511 45.100 -0.055 0.000 0.824 199 G HN 0.249 nan 8.290 nan 0.000 0.518 200 C N 1.946 121.241 119.300 -0.009 0.000 2.465 200 C HA 0.436 4.896 4.460 -0.001 0.000 0.402 200 C C 0.720 175.683 174.990 -0.044 0.000 1.448 200 C CA 0.607 59.637 59.018 0.019 0.000 1.589 200 C CB -0.646 27.085 27.740 -0.015 0.000 2.535 200 C HN 0.328 nan 8.230 nan 0.000 0.600 201 T N 5.683 120.201 114.554 -0.059 0.000 2.807 201 T HA 0.378 4.728 4.350 -0.001 0.000 0.279 201 T C -0.242 174.309 174.700 -0.249 0.000 0.993 201 T CA -0.111 61.834 62.100 -0.257 0.000 0.970 201 T CB 1.477 70.065 68.868 -0.466 0.000 0.950 201 T HN 0.745 nan 8.240 nan 0.000 0.441 202 T N 3.324 117.734 114.554 -0.240 0.000 2.758 202 T HA 0.343 4.692 4.350 -0.001 0.000 0.285 202 T C -0.714 173.899 174.700 -0.146 0.000 0.981 202 T CA -0.474 61.562 62.100 -0.106 0.000 0.965 202 T CB 0.290 69.132 68.868 -0.044 0.000 0.927 202 T HN 0.453 nan 8.240 nan 0.000 0.448 203 W N 3.014 124.339 121.300 0.041 0.000 2.390 203 W HA 0.490 5.150 4.660 -0.001 0.000 0.312 203 W C 0.780 177.319 176.519 0.033 0.000 1.123 203 W CA -0.603 56.764 57.345 0.037 0.000 1.202 203 W CB 1.115 30.549 29.460 -0.044 0.000 1.251 203 W HN 0.591 nan 8.180 nan 0.000 0.511 204 T N 1.655 116.420 114.554 0.350 0.000 2.907 204 T HA 0.884 5.233 4.350 -0.001 0.000 0.292 204 T C -0.467 174.344 174.700 0.184 0.000 1.043 204 T CA -1.100 61.126 62.100 0.210 0.000 1.003 204 T CB 1.817 70.800 68.868 0.192 0.000 1.084 204 T HN 0.545 nan 8.240 nan 0.000 0.483 205 M N -0.252 119.412 119.600 0.108 0.000 2.603 205 M HA 0.606 5.085 4.480 -0.001 0.000 0.275 205 M C -2.002 174.337 176.300 0.065 0.000 1.226 205 M CA -1.117 54.231 55.300 0.081 0.000 0.870 205 M CB 2.242 34.871 32.600 0.047 0.000 1.716 205 M HN 0.315 nan 8.290 nan 0.000 0.482 206 K N 2.634 123.068 120.400 0.058 0.000 2.213 206 K HA 0.731 5.050 4.320 -0.001 0.000 0.270 206 K C -1.362 175.271 176.600 0.056 0.000 1.002 206 K CA -0.376 55.946 56.287 0.057 0.000 0.868 206 K CB 1.899 34.423 32.500 0.041 0.000 1.093 206 K HN 0.715 nan 8.250 nan 0.000 0.454 207 L N 2.633 123.908 121.223 0.087 0.000 2.365 207 L HA 0.426 4.765 4.340 -0.001 0.000 0.273 207 L C -0.019 176.928 176.870 0.127 0.000 1.000 207 L CA -0.853 54.043 54.840 0.094 0.000 0.819 207 L CB 1.879 43.999 42.059 0.101 0.000 1.284 207 L HN 0.320 nan 8.230 nan 0.000 0.418 208 K N 2.050 122.500 120.400 0.083 0.000 2.234 208 K HA 0.455 4.775 4.320 -0.001 0.000 0.277 208 K C -1.387 175.279 176.600 0.109 0.000 1.038 208 K CA -0.570 55.763 56.287 0.076 0.000 0.888 208 K CB 1.573 34.091 32.500 0.031 0.000 1.091 208 K HN 0.393 nan 8.250 nan 0.000 0.467 209 D N 0.651 121.175 120.400 0.206 0.000 2.936 209 D HA 0.191 4.830 4.640 -0.001 0.000 0.238 209 D C -0.730 175.721 176.300 0.252 0.000 1.248 209 D CA -0.184 53.918 54.000 0.170 0.000 0.903 209 D CB 0.553 41.501 40.800 0.246 0.000 1.544 209 D HN 0.578 nan 8.370 nan 0.000 0.543 210 H N 2.752 121.905 119.070 0.138 0.000 2.791 210 H HA -0.188 4.367 4.556 -0.001 0.000 0.302 210 H C 1.186 176.571 175.328 0.096 0.000 1.198 210 H CA 1.375 57.491 56.048 0.113 0.000 1.145 210 H CB -1.204 28.635 29.762 0.128 0.000 1.385 210 H HN 0.900 nan 8.280 nan 0.000 0.409 211 G N -0.639 108.236 108.800 0.126 0.000 2.184 211 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.264 211 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.264 211 G C 0.370 175.294 174.900 0.039 0.000 0.975 211 G CA 0.953 46.098 45.100 0.075 0.000 0.642 211 G HN 0.518 nan 8.290 nan 0.000 0.536 212 K N -0.083 120.346 120.400 0.048 0.000 2.238 212 K HA 0.576 4.895 4.320 -0.001 0.000 0.239 212 K C -0.311 176.097 176.600 -0.320 0.000 0.987 212 K CA -0.870 55.332 56.287 -0.142 0.000 0.857 212 K CB 1.135 33.528 32.500 -0.178 0.000 1.154 212 K HN 0.067 nan 8.250 nan 0.000 0.439 213 Q N 1.510 121.023 119.800 -0.478 0.000 2.271 213 Q HA 0.349 4.688 4.340 -0.001 0.000 0.258 213 Q C -1.152 174.463 176.000 -0.641 0.000 0.936 213 Q CA -0.205 55.368 55.803 -0.382 0.000 0.909 213 Q CB 1.092 29.716 28.738 -0.191 0.000 1.253 213 Q HN 0.488 nan 8.270 nan 0.000 0.440 214 Y N 0.044 120.366 120.300 0.037 0.000 2.457 214 Y HA 0.236 4.785 4.550 -0.001 0.000 0.343 214 Y C 0.054 175.973 175.900 0.032 0.000 0.994 214 Y CA -0.962 57.162 58.100 0.040 0.000 1.031 214 Y CB 2.151 40.644 38.460 0.056 0.000 1.246 214 Y HN 0.457 nan 8.280 nan 0.000 0.449 215 Q N 2.460 122.366 119.800 0.177 0.000 2.296 215 Q HA 0.733 5.072 4.340 -0.001 0.000 0.257 215 Q C -1.033 175.033 176.000 0.109 0.000 0.942 215 Q CA -0.571 55.298 55.803 0.111 0.000 0.939 215 Q CB 1.036 29.815 28.738 0.069 0.000 1.198 215 Q HN 0.792 nan 8.270 nan 0.000 0.429 216 A N 3.776 126.643 122.820 0.078 0.000 2.309 216 A HA 0.630 4.949 4.320 -0.001 0.000 0.298 216 A C -0.994 176.600 177.584 0.018 0.000 1.165 216 A CA -0.582 51.477 52.037 0.036 0.000 0.821 216 A CB 1.143 20.137 19.000 -0.010 0.000 1.102 216 A HN 0.589 nan 8.150 nan 0.000 0.500 217 V N 3.961 123.879 119.914 0.006 0.000 2.482 217 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 217 V C -0.521 175.552 176.094 -0.035 0.000 1.026 217 V CA -0.065 62.241 62.300 0.010 0.000 0.856 217 V CB 1.412 33.255 31.823 0.033 0.000 1.001 217 V HN 0.750 nan 8.190 nan 0.000 0.424 218 I N 5.848 126.383 120.570 -0.058 0.000 2.310 218 I HA 0.362 4.531 4.170 -0.001 0.000 0.287 218 I C 0.133 176.265 176.117 0.024 0.000 1.073 218 I CA -0.212 61.009 61.300 -0.132 0.000 1.216 218 I CB 0.736 38.584 38.000 -0.254 0.000 1.415 218 I HN 0.464 nan 8.210 nan 0.000 0.480 219 I N 5.127 125.741 120.570 0.073 0.000 2.662 219 I HA -0.021 4.148 4.170 -0.001 0.000 0.285 219 I C 1.712 177.908 176.117 0.131 0.000 1.161 219 I CA 0.396 61.778 61.300 0.137 0.000 1.415 219 I CB 0.938 39.101 38.000 0.273 0.000 1.385 219 I HN 0.709 nan 8.210 nan 0.000 0.552 220 G N 4.557 113.417 108.800 0.100 0.000 2.422 220 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.218 220 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.218 220 G C 0.244 175.226 174.900 0.137 0.000 1.140 220 G CA 0.818 45.991 45.100 0.123 0.000 0.775 220 G HN 0.836 nan 8.290 nan 0.000 0.545 221 S N -1.565 114.176 115.700 0.067 0.000 3.208 221 S HA -0.044 4.425 4.470 -0.001 0.000 0.204 221 S C -0.337 174.245 174.600 -0.029 0.000 0.467 221 S CA -0.099 58.082 58.200 -0.032 0.000 0.712 221 S CB -1.285 61.689 63.200 -0.377 0.000 0.789 221 S HN 1.069 nan 8.310 nan 0.000 0.704 222 I N -0.138 120.493 120.570 0.101 0.000 3.707 222 I HA 0.652 4.821 4.170 -0.001 0.000 0.330 222 I C 0.748 177.090 176.117 0.375 0.000 1.572 222 I CA -0.549 60.879 61.300 0.214 0.000 1.104 222 I CB 0.207 38.300 38.000 0.155 0.000 1.240 222 I HN 0.818 nan 8.210 nan 0.000 0.475 223 G N 1.209 110.179 108.800 0.283 0.000 2.467 223 G HA2 0.478 4.437 3.960 -0.001 0.000 0.257 223 G HA3 0.478 4.437 3.960 -0.001 0.000 0.257 223 G C -0.384 174.808 174.900 0.487 0.000 1.227 223 G CA -0.297 44.984 45.100 0.301 0.000 0.835 223 G HN 0.081 nan 8.290 nan 0.000 0.556 224 V N 3.359 123.413 119.914 0.234 0.000 2.348 224 V HA 0.126 4.245 4.120 -0.001 0.000 0.270 224 V C -0.024 176.008 176.094 -0.103 0.000 1.037 224 V CA -1.150 61.221 62.300 0.117 0.000 0.872 224 V CB 0.594 32.406 31.823 -0.018 0.000 1.002 224 V HN 0.610 nan 8.190 nan 0.000 0.464 225 N N 6.112 124.474 118.700 -0.563 0.000 2.508 225 N HA 0.269 5.008 4.740 -0.001 0.000 0.264 225 N C -2.545 172.766 175.510 -0.333 0.000 1.216 225 N CA -1.589 51.160 53.050 -0.501 0.000 0.943 225 N CB 0.430 38.478 38.487 -0.731 0.000 1.113 225 N HN 0.348 nan 8.380 nan 0.000 0.447 226 P HA 0.072 nan 4.420 nan 0.000 0.260 226 P C 0.775 178.099 177.300 0.041 0.000 1.185 226 P CA 0.739 63.835 63.100 -0.007 0.000 0.763 226 P CB 0.221 31.945 31.700 0.039 0.000 0.776 227 G N 2.282 111.131 108.800 0.082 0.000 2.254 227 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.225 227 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.225 227 G C 0.096 175.155 174.900 0.265 0.000 1.003 227 G CA -0.577 44.631 45.100 0.180 0.000 0.622 227 G HN 0.494 nan 8.290 nan 0.000 0.507 228 Y N 1.655 121.890 120.300 -0.108 0.000 2.712 228 Y HA 0.200 4.749 4.550 -0.001 0.000 0.333 228 Y C 1.137 177.081 175.900 0.073 0.000 1.225 228 Y CA 0.529 58.575 58.100 -0.091 0.000 1.499 228 Y CB 0.483 38.938 38.460 -0.008 0.000 1.288 228 Y HN 0.127 nan 8.280 nan 0.000 0.575 229 K N 4.731 125.277 120.400 0.242 0.000 2.234 229 K HA 0.281 4.601 4.320 -0.001 0.000 0.277 229 K C -0.130 176.521 176.600 0.085 0.000 1.038 229 K CA -0.379 55.994 56.287 0.143 0.000 0.888 229 K CB 0.573 33.153 32.500 0.133 0.000 1.091 229 K HN 0.751 nan 8.250 nan 0.000 0.467 230 L N 3.440 124.685 121.223 0.035 0.000 2.554 230 L HA 0.187 4.526 4.340 -0.001 0.000 0.225 230 L C -0.291 176.565 176.870 -0.024 0.000 1.104 230 L CA -0.196 54.643 54.840 -0.003 0.000 0.866 230 L CB 0.896 42.913 42.059 -0.070 0.000 1.047 230 L HN 0.310 nan 8.230 nan 0.000 0.468 231 V N 0.108 120.012 119.914 -0.016 0.000 2.487 231 V HA 0.272 4.392 4.120 -0.001 0.000 0.298 231 V C -0.503 175.589 176.094 -0.003 0.000 1.028 231 V CA -0.803 61.487 62.300 -0.016 0.000 0.860 231 V CB 1.561 33.372 31.823 -0.020 0.000 0.991 231 V HN 0.229 nan 8.190 nan 0.000 0.427 232 D N 2.482 122.878 120.400 -0.006 0.000 2.708 232 D HA -0.174 4.466 4.640 -0.001 0.000 0.236 232 D C 0.413 176.721 176.300 0.014 0.000 1.146 232 D CA 0.672 54.674 54.000 0.003 0.000 0.662 232 D CB -0.575 40.230 40.800 0.008 0.000 1.059 232 D HN 0.702 nan 8.370 nan 0.000 0.428 233 N N 0.959 119.662 118.700 0.005 0.000 2.447 233 N HA -0.040 4.700 4.740 -0.001 0.000 0.263 233 N C 1.436 176.976 175.510 0.050 0.000 1.226 233 N CA -0.248 52.822 53.050 0.033 0.000 0.906 233 N CB 0.517 39.001 38.487 -0.004 0.000 1.060 233 N HN 0.063 nan 8.380 nan 0.000 0.468 234 I N 2.668 123.281 120.570 0.070 0.000 2.252 234 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 234 I C 2.174 178.341 176.117 0.084 0.000 1.102 234 I CA 1.408 62.747 61.300 0.065 0.000 1.385 234 I CB -1.443 36.591 38.000 0.056 0.000 1.064 234 I HN 0.648 nan 8.210 nan 0.000 0.414 235 T N -3.500 111.134 114.554 0.134 0.000 3.037 235 T HA -0.057 4.292 4.350 -0.001 0.000 0.252 235 T C 0.844 175.653 174.700 0.182 0.000 1.073 235 T CA 0.233 62.426 62.100 0.156 0.000 1.091 235 T CB -0.203 68.788 68.868 0.206 0.000 0.935 235 T HN 0.370 nan 8.240 nan 0.000 0.488 236 Y N 1.649 121.930 120.300 -0.033 0.000 2.535 236 Y HA 0.335 4.884 4.550 -0.001 0.000 0.351 236 Y C -2.510 173.301 175.900 -0.148 0.000 1.050 236 Y CA -2.729 55.257 58.100 -0.189 0.000 1.168 236 Y CB 1.541 39.655 38.460 -0.576 0.000 1.116 236 Y HN 0.022 nan 8.280 nan 0.000 0.654 237 P HA -0.184 nan 4.420 nan 0.000 0.216 237 P C 0.490 177.725 177.300 -0.109 0.000 1.150 237 P CA 1.682 64.765 63.100 -0.028 0.000 0.843 237 P CB 0.207 31.913 31.700 0.010 0.000 0.787 238 K N -1.007 119.331 120.400 -0.105 0.000 2.504 238 K HA 0.123 4.442 4.320 -0.001 0.000 0.199 238 K C 1.712 178.072 176.600 -0.400 0.000 1.028 238 K CA -0.176 56.021 56.287 -0.150 0.000 1.164 238 K CB -0.499 31.988 32.500 -0.022 0.000 0.877 238 K HN 0.194 nan 8.250 nan 0.000 0.508 239 I N 1.002 121.065 120.570 -0.845 0.000 2.151 239 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 239 I C 2.118 178.071 176.117 -0.273 0.000 1.080 239 I CA 1.563 62.203 61.300 -1.100 0.000 1.339 239 I CB -0.004 37.326 38.000 -1.116 0.000 1.039 239 I HN 0.210 nan 8.210 nan 0.000 0.409 240 A N -0.029 122.740 122.820 -0.085 0.000 1.930 240 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 240 A C 2.291 179.896 177.584 0.035 0.000 1.175 240 A CA 1.723 53.840 52.037 0.134 0.000 0.627 240 A CB -0.742 18.348 19.000 0.149 0.000 0.815 240 A HN 0.657 nan 8.150 nan 0.000 0.443 241 E N -0.145 120.040 120.200 -0.026 0.000 2.110 241 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 241 E C 1.208 177.791 176.600 -0.028 0.000 0.988 241 E CA 1.490 57.880 56.400 -0.016 0.000 0.804 241 E CB -0.156 29.528 29.700 -0.027 0.000 0.745 241 E HN 0.511 nan 8.360 nan 0.000 0.458 242 D N -0.381 119.972 120.400 -0.079 0.000 2.097 242 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 242 D C 1.655 177.884 176.300 -0.118 0.000 0.984 242 D CA 1.072 55.025 54.000 -0.077 0.000 0.826 242 D CB -0.466 40.270 40.800 -0.106 0.000 0.973 242 D HN 0.321 nan 8.370 nan 0.000 0.460 243 Y N 1.096 121.221 120.300 -0.291 0.000 2.207 243 Y HA -0.154 4.395 4.550 -0.001 0.000 0.287 243 Y C 2.324 177.905 175.900 -0.531 0.000 1.156 243 Y CA 1.193 58.983 58.100 -0.518 0.000 1.182 243 Y CB 0.049 37.843 38.460 -1.109 0.000 0.979 243 Y HN -0.069 nan 8.280 nan 0.000 0.521 244 K N -1.168 119.074 120.400 -0.263 0.000 2.097 244 K HA -0.233 4.087 4.320 -0.001 0.000 0.205 244 K C 1.858 178.453 176.600 -0.007 0.000 1.050 244 K CA 1.629 57.852 56.287 -0.107 0.000 0.938 244 K CB -0.309 32.207 32.500 0.027 0.000 0.718 244 K HN 0.343 nan 8.250 nan 0.000 0.442 245 H N 0.598 119.624 119.070 -0.074 0.000 2.357 245 H HA 0.003 4.558 4.556 -0.001 0.000 0.301 245 H C 1.855 177.150 175.328 -0.055 0.000 1.082 245 H CA 1.893 57.912 56.048 -0.049 0.000 1.342 245 H CB -0.019 29.713 29.762 -0.049 0.000 1.389 245 H HN -0.020 nan 8.280 nan 0.000 0.511 246 S N -0.234 115.382 115.700 -0.140 0.000 2.368 246 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 246 S C 2.263 176.770 174.600 -0.156 0.000 1.030 246 S CA 1.351 59.446 58.200 -0.175 0.000 0.999 246 S CB -0.249 62.881 63.200 -0.115 0.000 0.844 246 S HN 0.402 nan 8.310 nan 0.000 0.459 247 I N 1.385 121.889 120.570 -0.110 0.000 2.179 247 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 247 I C 2.513 178.585 176.117 -0.075 0.000 1.088 247 I CA 1.265 62.531 61.300 -0.057 0.000 1.357 247 I CB -0.263 37.745 38.000 0.013 0.000 1.051 247 I HN 0.242 nan 8.210 nan 0.000 0.409 248 K N 0.890 121.231 120.400 -0.100 0.000 2.026 248 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 248 K C 2.103 178.614 176.600 -0.148 0.000 1.048 248 K CA 1.591 57.819 56.287 -0.099 0.000 0.929 248 K CB -0.029 32.423 32.500 -0.080 0.000 0.713 248 K HN 0.095 nan 8.250 nan 0.000 0.439 249 V N 1.725 121.483 119.914 -0.259 0.000 2.261 249 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 249 V C 2.343 178.342 176.094 -0.159 0.000 1.047 249 V CA 1.730 63.891 62.300 -0.232 0.000 1.015 249 V CB -0.358 31.277 31.823 -0.314 0.000 0.642 249 V HN 0.332 nan 8.190 nan 0.000 0.446 250 L N -0.442 120.697 121.223 -0.139 0.000 2.093 250 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 250 L C 2.562 179.384 176.870 -0.081 0.000 1.085 250 L CA 1.401 56.181 54.840 -0.101 0.000 0.755 250 L CB -0.626 41.394 42.059 -0.064 0.000 0.904 250 L HN 0.391 nan 8.230 nan 0.000 0.435 251 E N 0.004 120.161 120.200 -0.072 0.000 2.268 251 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 251 E C 1.045 177.612 176.600 -0.055 0.000 0.995 251 E CA 0.865 57.232 56.400 -0.056 0.000 0.836 251 E CB 0.086 29.760 29.700 -0.042 0.000 0.763 251 E HN 0.550 nan 8.360 nan 0.000 0.491 255 R N 2.679 123.152 120.500 -0.045 0.000 2.522 255 R HA 0.379 4.718 4.340 -0.001 0.000 0.284 255 R C -1.327 174.966 176.300 -0.012 0.000 1.032 255 R CA 0.605 56.695 56.100 -0.018 0.000 1.049 255 R CB 0.658 30.957 30.300 -0.002 0.000 0.956 255 R HN 0.604 nan 8.270 nan 0.000 0.422 256 c N 6.388 124.990 118.600 0.003 0.000 2.660 256 c HA 0.420 4.990 4.570 -0.001 0.000 0.336 256 c C -0.072 174.053 174.090 0.058 0.000 1.058 256 c CA -0.626 55.715 56.329 0.020 0.000 1.368 256 c CB 0.360 42.856 42.510 -0.023 0.000 1.884 256 c HN 0.975 nan 8.230 nan 0.000 0.454 257 D N 2.631 123.095 120.400 0.107 0.000 2.414 257 D HA 0.201 4.840 4.640 -0.001 0.000 0.237 257 D C 0.332 176.717 176.300 0.141 0.000 0.975 257 D CA 0.923 55.017 54.000 0.156 0.000 0.917 257 D CB 0.307 41.281 40.800 0.290 0.000 1.061 257 D HN 0.532 nan 8.370 nan 0.000 0.480 258 I N 2.162 122.811 120.570 0.131 0.000 2.306 258 I HA 0.090 4.259 4.170 -0.001 0.000 0.288 258 I C -0.653 175.555 176.117 0.151 0.000 1.036 258 I CA -0.728 60.642 61.300 0.116 0.000 1.221 258 I CB 0.888 38.923 38.000 0.058 0.000 1.385 258 I HN -0.171 nan 8.210 nan 0.000 0.472 259 F N 8.976 128.929 119.950 0.005 0.000 2.413 259 F HA 0.579 5.105 4.527 -0.001 0.000 0.359 259 F C -0.895 174.785 175.800 -0.199 0.000 1.122 259 F CA -0.620 57.359 58.000 -0.035 0.000 1.160 259 F CB 0.119 39.145 39.000 0.043 0.000 1.146 259 F HN 0.209 nan 8.300 nan 0.000 0.514 260 L N 4.439 125.450 121.223 -0.353 0.000 2.250 260 L HA 0.975 5.314 4.340 -0.001 0.000 0.252 260 L C 0.098 176.635 176.870 -0.556 0.000 1.054 260 L CA -1.094 53.134 54.840 -1.021 0.000 0.856 260 L CB 2.169 43.743 42.059 -0.807 0.000 1.443 260 L HN 0.681 nan 8.230 nan 0.000 0.427 261 G N -1.152 107.394 108.800 -0.423 0.000 2.559 261 G HA2 0.345 4.304 3.960 -0.001 0.000 0.291 261 G HA3 0.345 4.304 3.960 -0.001 0.000 0.291 261 G C 0.040 175.115 174.900 0.292 0.000 1.424 261 G CA 0.284 45.435 45.100 0.085 0.000 0.786 261 G HN 0.595 nan 8.290 nan 0.000 0.485 262 S N -1.023 114.808 115.700 0.219 0.000 2.453 262 S HA 0.073 4.542 4.470 -0.001 0.000 0.231 262 S C 0.624 175.279 174.600 0.092 0.000 1.005 262 S CA 0.691 58.946 58.200 0.091 0.000 0.949 262 S CB -0.231 62.819 63.200 -0.250 0.000 0.774 262 S HN 0.583 nan 8.310 nan 0.000 0.510 263 H N -0.420 118.826 119.070 0.292 0.000 2.538 263 H HA 0.582 5.137 4.556 -0.001 0.000 0.353 263 H C 1.131 176.541 175.328 0.137 0.000 1.109 263 H CA -0.094 56.095 56.048 0.234 0.000 1.192 263 H CB 1.982 31.863 29.762 0.197 0.000 1.555 263 H HN 0.221 nan 8.280 nan 0.000 0.518 264 A N 2.887 125.736 122.820 0.049 0.000 1.917 264 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 264 A C 2.354 179.563 177.584 -0.625 0.000 1.182 264 A CA 2.036 53.781 52.037 -0.487 0.000 0.633 264 A CB -1.030 17.745 19.000 -0.375 0.000 0.819 264 A HN 0.841 nan 8.150 nan 0.000 0.448 265 G N -0.992 107.678 108.800 -0.217 0.000 2.470 265 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.220 265 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.220 265 G C 1.533 176.341 174.900 -0.153 0.000 1.121 265 G CA 1.072 46.075 45.100 -0.163 0.000 0.766 265 G HN 0.519 nan 8.290 nan 0.000 0.553 266 M N -0.131 119.396 119.600 -0.121 0.000 2.159 266 M HA 0.088 4.567 4.480 -0.001 0.000 0.263 266 M C 1.748 177.831 176.300 -0.362 0.000 1.063 266 M CA 1.222 56.398 55.300 -0.207 0.000 1.110 266 M CB -0.113 32.400 32.600 -0.145 0.000 1.374 266 M HN 0.468 nan 8.290 nan 0.000 0.411 267 F N -2.520 117.121 119.950 -0.514 0.000 2.683 267 F HA 0.438 4.965 4.527 -0.001 0.000 0.306 267 F C -0.134 175.460 175.800 -0.343 0.000 1.102 267 F CA -0.773 56.748 58.000 -0.797 0.000 1.244 267 F CB -0.124 38.121 39.000 -1.259 0.000 1.029 267 F HN -0.018 nan 8.300 nan 0.000 0.545 268 D N 1.364 121.502 120.400 -0.437 0.000 2.775 268 D HA -0.214 4.426 4.640 -0.001 0.000 0.235 268 D C 0.974 177.068 176.300 -0.343 0.000 1.120 268 D CA 0.801 54.629 54.000 -0.287 0.000 0.708 268 D CB -1.242 39.489 40.800 -0.115 0.000 1.084 268 D HN 0.489 nan 8.370 nan 0.000 0.434 269 L N 0.874 121.701 121.223 -0.661 0.000 2.013 269 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 269 L C 2.215 179.003 176.870 -0.137 0.000 1.073 269 L CA 2.336 56.911 54.840 -0.441 0.000 0.753 269 L CB -0.319 41.239 42.059 -0.836 0.000 0.890 269 L HN 0.216 nan 8.230 nan 0.000 0.432 270 K N -0.475 119.839 120.400 -0.143 0.000 2.009 270 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 270 K C 1.966 178.623 176.600 0.094 0.000 1.049 270 K CA 1.726 58.064 56.287 0.084 0.000 0.929 270 K CB -0.434 32.110 32.500 0.074 0.000 0.714 270 K HN 0.422 nan 8.250 nan 0.000 0.440 271 N N 1.062 119.755 118.700 -0.010 0.000 2.244 271 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 271 N C 1.513 176.973 175.510 -0.082 0.000 1.016 271 N CA 1.164 54.194 53.050 -0.032 0.000 0.866 271 N CB 0.015 38.471 38.487 -0.051 0.000 0.980 271 N HN 0.232 nan 8.380 nan 0.000 0.430 272 K N -0.092 120.213 120.400 -0.157 0.000 2.103 272 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 272 K C 1.899 178.351 176.600 -0.247 0.000 1.052 272 K CA 0.613 56.673 56.287 -0.378 0.000 0.945 272 K CB -0.190 31.795 32.500 -0.857 0.000 0.722 272 K HN 0.158 nan 8.250 nan 0.000 0.443 273 Y N 1.394 121.645 120.300 -0.081 0.000 2.181 273 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 273 Y C 1.891 177.740 175.900 -0.085 0.000 1.146 273 Y CA 1.004 59.075 58.100 -0.049 0.000 1.164 273 Y CB -0.223 38.292 38.460 0.091 0.000 0.982 273 Y HN -0.255 nan 8.280 nan 0.000 0.515 274 V N 0.492 120.381 119.914 -0.042 0.000 2.343 274 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 274 V C 2.444 178.426 176.094 -0.187 0.000 1.051 274 V CA 2.089 64.315 62.300 -0.123 0.000 1.036 274 V CB -0.747 31.060 31.823 -0.027 0.000 0.654 274 V HN 0.448 nan 8.190 nan 0.000 0.451 275 L N -0.978 120.145 121.223 -0.167 0.000 2.093 275 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 275 L C 2.413 179.180 176.870 -0.171 0.000 1.085 275 L CA 1.043 55.791 54.840 -0.155 0.000 0.755 275 L CB -0.541 41.425 42.059 -0.155 0.000 0.904 275 L HN 0.339 nan 8.230 nan 0.000 0.435 276 L N -0.644 120.448 121.223 -0.218 0.000 2.046 276 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 276 L C 2.565 179.286 176.870 -0.248 0.000 1.077 276 L CA 1.757 56.487 54.840 -0.182 0.000 0.747 276 L CB -0.489 41.487 42.059 -0.138 0.000 0.896 276 L HN 0.064 nan 8.230 nan 0.000 0.432 277 S N -0.600 114.846 115.700 -0.423 0.000 2.399 277 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 277 S C 1.800 176.292 174.600 -0.180 0.000 1.022 277 S CA 1.154 59.148 58.200 -0.343 0.000 0.983 277 S CB -0.261 62.683 63.200 -0.427 0.000 0.803 277 S HN 0.442 nan 8.310 nan 0.000 0.480 278 K N 0.253 120.559 120.400 -0.157 0.000 2.504 278 K HA 0.094 4.413 4.320 -0.001 0.000 0.195 278 K C 1.266 177.822 176.600 -0.074 0.000 1.036 278 K CA 0.509 56.737 56.287 -0.098 0.000 0.984 278 K CB -0.028 32.420 32.500 -0.087 0.000 0.788 278 K HN 0.450 nan 8.250 nan 0.000 0.488 279 G N 1.734 110.489 108.800 -0.075 0.000 2.159 279 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.227 279 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.227 279 G C -0.117 174.758 174.900 -0.042 0.000 0.986 279 G CA -0.011 45.063 45.100 -0.043 0.000 0.651 279 G HN 0.416 nan 8.290 nan 0.000 0.523 280 Q N 0.553 120.318 119.800 -0.059 0.000 2.330 280 Q HA 0.276 4.615 4.340 -0.001 0.000 0.279 280 Q C 0.316 176.287 176.000 -0.048 0.000 1.024 280 Q CA -0.370 55.398 55.803 -0.059 0.000 0.900 280 Q CB 0.306 29.000 28.738 -0.074 0.000 1.221 280 Q HN 0.282 nan 8.270 nan 0.000 0.396 281 N N 3.838 122.497 118.700 -0.068 0.000 2.497 281 N HA -0.047 4.692 4.740 -0.001 0.000 0.271 281 N C -0.636 174.840 175.510 -0.057 0.000 1.142 281 N CA 0.113 53.104 53.050 -0.100 0.000 0.965 281 N CB 0.354 38.712 38.487 -0.215 0.000 1.077 281 N HN 0.694 nan 8.380 nan 0.000 0.462 282 N N 3.700 122.405 118.700 0.008 0.000 2.913 282 N HA -0.165 4.574 4.740 -0.001 0.000 0.305 282 N C -1.641 173.862 175.510 -0.011 0.000 1.084 282 N CA -0.113 52.967 53.050 0.050 0.000 0.811 282 N CB 0.264 38.786 38.487 0.059 0.000 0.984 282 N HN 0.530 nan 8.380 nan 0.000 0.605 283 P HA -0.086 nan 4.420 nan 0.000 0.233 283 P C 1.004 178.118 177.300 -0.311 0.000 1.167 283 P CA 0.812 63.785 63.100 -0.213 0.000 0.770 283 P CB -0.025 31.485 31.700 -0.317 0.000 0.837 284 F N -0.488 119.485 119.950 0.039 0.000 2.780 284 F HA 0.024 4.550 4.527 -0.001 0.000 0.299 284 F C 1.270 177.079 175.800 0.015 0.000 1.146 284 F CA 0.195 58.233 58.000 0.063 0.000 1.428 284 F CB -0.267 38.794 39.000 0.101 0.000 1.115 284 F HN -0.347 nan 8.300 nan 0.000 0.583 285 V N 1.328 121.265 119.914 0.038 0.000 2.387 285 V HA 0.097 4.216 4.120 -0.001 0.000 0.260 285 V C -0.534 175.582 176.094 0.036 0.000 1.054 285 V CA 0.109 62.387 62.300 -0.038 0.000 0.967 285 V CB 0.692 32.379 31.823 -0.226 0.000 1.036 285 V HN 0.083 nan 8.190 nan 0.000 0.481 286 D N 6.680 127.147 120.400 0.111 0.000 2.846 286 D HA 0.276 4.916 4.640 -0.001 0.000 0.279 286 D C -1.393 174.977 176.300 0.116 0.000 1.222 286 D CA -1.200 52.879 54.000 0.132 0.000 0.769 286 D CB 1.524 42.453 40.800 0.215 0.000 1.299 286 D HN 0.248 nan 8.370 nan 0.000 0.537 287 P HA -0.122 nan 4.420 nan 0.000 0.218 287 P C 1.313 178.601 177.300 -0.019 0.000 1.149 287 P CA 0.977 64.093 63.100 0.026 0.000 0.817 287 P CB 0.387 32.116 31.700 0.048 0.000 0.785 288 T N -0.264 114.293 114.554 0.005 0.000 2.777 288 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 288 T C 2.157 176.841 174.700 -0.026 0.000 1.040 288 T CA 1.751 63.847 62.100 -0.007 0.000 1.141 288 T CB -1.109 67.767 68.868 0.013 0.000 0.868 288 T HN 0.187 nan 8.240 nan 0.000 0.444 289 G N -0.037 108.769 108.800 0.009 0.000 2.422 289 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 289 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 289 G C 1.971 176.674 174.900 -0.329 0.000 1.146 289 G CA 0.970 46.088 45.100 0.030 0.000 0.769 289 G HN 0.562 nan 8.290 nan 0.000 0.547 290 c N 0.261 118.508 118.600 -0.588 0.000 2.453 290 c HA 0.064 4.633 4.570 -0.001 0.000 0.277 290 c C 2.807 176.640 174.090 -0.428 0.000 1.262 290 c CA 1.721 57.428 56.329 -1.037 0.000 1.718 290 c CB -0.741 41.433 42.510 -0.559 0.000 2.031 290 c HN 0.546 nan 8.230 nan 0.000 0.480 291 K N 0.380 120.650 120.400 -0.216 0.000 2.032 291 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 291 K C 1.721 178.272 176.600 -0.081 0.000 1.048 291 K CA 2.268 58.487 56.287 -0.113 0.000 0.927 291 K CB -0.337 32.123 32.500 -0.067 0.000 0.712 291 K HN 0.468 nan 8.250 nan 0.000 0.441 292 N N -0.121 118.543 118.700 -0.060 0.000 2.188 292 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 292 N C 1.585 177.109 175.510 0.023 0.000 1.018 292 N CA 1.065 54.111 53.050 -0.008 0.000 0.858 292 N CB -0.475 38.028 38.487 0.026 0.000 0.989 292 N HN 0.315 nan 8.380 nan 0.000 0.426 293 Y N 1.457 121.697 120.300 -0.099 0.000 2.163 293 Y HA -0.011 4.538 4.550 -0.001 0.000 0.288 293 Y C 2.120 178.020 175.900 0.000 0.000 1.136 293 Y CA 1.210 59.306 58.100 -0.007 0.000 1.147 293 Y CB -0.407 38.072 38.460 0.033 0.000 0.987 293 Y HN -0.054 nan 8.280 nan 0.000 0.509 294 I N 0.324 120.839 120.570 -0.091 0.000 2.226 294 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 294 I C 2.483 178.526 176.117 -0.123 0.000 1.100 294 I CA 1.974 63.197 61.300 -0.128 0.000 1.374 294 I CB -0.403 37.566 38.000 -0.052 0.000 1.057 294 I HN 0.313 nan 8.210 nan 0.000 0.413 295 E N 0.617 120.768 120.200 -0.081 0.000 2.110 295 E HA -0.317 4.033 4.350 -0.001 0.000 0.193 295 E C 2.139 178.709 176.600 -0.050 0.000 0.988 295 E CA 1.255 57.626 56.400 -0.048 0.000 0.804 295 E CB 0.010 29.691 29.700 -0.033 0.000 0.745 295 E HN 0.319 nan 8.360 nan 0.000 0.458 296 Q N 0.663 120.413 119.800 -0.084 0.000 2.050 296 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 296 Q C 1.758 177.700 176.000 -0.096 0.000 0.980 296 Q CA 1.727 57.487 55.803 -0.072 0.000 0.840 296 Q CB 0.054 28.757 28.738 -0.058 0.000 0.898 296 Q HN 0.035 nan 8.270 nan 0.000 0.424 297 K N -0.027 120.239 120.400 -0.222 0.000 2.148 297 K HA 0.043 4.363 4.320 -0.001 0.000 0.204 297 K C 1.909 178.519 176.600 0.015 0.000 1.050 297 K CA 1.080 57.273 56.287 -0.156 0.000 0.942 297 K CB -0.628 31.685 32.500 -0.311 0.000 0.724 297 K HN 0.310 nan 8.250 nan 0.000 0.446 298 A N 2.105 124.944 122.820 0.032 0.000 1.873 298 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 298 A C 1.959 179.706 177.584 0.271 0.000 1.186 298 A CA 1.537 53.676 52.037 0.170 0.000 0.616 298 A CB -0.418 18.655 19.000 0.122 0.000 0.823 298 A HN 0.255 nan 8.150 nan 0.000 0.442 299 N N 0.615 119.399 118.700 0.139 0.000 2.166 299 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 299 N C 1.083 176.662 175.510 0.116 0.000 1.019 299 N CA 1.518 54.644 53.050 0.128 0.000 0.856 299 N CB -0.464 38.050 38.487 0.046 0.000 0.993 299 N HN 0.430 nan 8.380 nan 0.000 0.426 300 D N 0.143 120.587 120.400 0.075 0.000 2.144 300 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 300 D C 1.707 178.017 176.300 0.017 0.000 0.984 300 D CA 0.463 54.485 54.000 0.036 0.000 0.834 300 D CB -0.417 40.398 40.800 0.024 0.000 0.955 300 D HN 0.240 nan 8.370 nan 0.000 0.465 301 F N 0.399 120.308 119.950 -0.068 0.000 2.102 301 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 301 F C 2.062 177.731 175.800 -0.218 0.000 1.105 301 F CA 1.310 59.183 58.000 -0.211 0.000 1.239 301 F CB -0.598 38.241 39.000 -0.269 0.000 0.991 301 F HN -0.078 nan 8.300 nan 0.000 0.474 302 Y N 0.435 120.600 120.300 -0.225 0.000 2.293 302 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 302 Y C 2.645 178.395 175.900 -0.250 0.000 1.137 302 Y CA 1.857 59.785 58.100 -0.288 0.000 1.202 302 Y CB -0.952 37.480 38.460 -0.047 0.000 0.990 302 Y HN 0.040 nan 8.280 nan 0.000 0.537 303 T N -0.656 113.873 114.554 -0.042 0.000 2.777 303 T HA -0.194 4.155 4.350 -0.001 0.000 0.266 303 T C 1.720 176.340 174.700 -0.133 0.000 1.040 303 T CA 1.631 63.697 62.100 -0.058 0.000 1.141 303 T CB -0.143 68.709 68.868 -0.027 0.000 0.868 303 T HN 0.231 nan 8.240 nan 0.000 0.444 304 E N 0.906 120.976 120.200 -0.217 0.000 2.107 304 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 304 E C 1.956 178.377 176.600 -0.300 0.000 0.982 304 E CA 0.559 56.821 56.400 -0.229 0.000 0.809 304 E CB -0.501 29.059 29.700 -0.233 0.000 0.756 304 E HN 0.334 nan 8.360 nan 0.000 0.459 305 L N 1.116 122.037 121.223 -0.504 0.000 2.046 305 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 305 L C 2.296 179.029 176.870 -0.230 0.000 1.077 305 L CA 2.180 56.737 54.840 -0.471 0.000 0.747 305 L CB -0.571 41.033 42.059 -0.758 0.000 0.896 305 L HN 0.115 nan 8.230 nan 0.000 0.432 306 K N -0.282 120.019 120.400 -0.165 0.000 2.063 306 K HA -0.284 4.035 4.320 -0.001 0.000 0.208 306 K C 2.332 178.890 176.600 -0.071 0.000 1.048 306 K CA 1.966 58.206 56.287 -0.077 0.000 0.928 306 K CB -0.220 32.256 32.500 -0.040 0.000 0.713 306 K HN 0.346 nan 8.250 nan 0.000 0.442 307 K N 0.443 120.793 120.400 -0.083 0.000 2.057 307 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 307 K C 2.096 178.664 176.600 -0.053 0.000 1.049 307 K CA 1.640 57.892 56.287 -0.058 0.000 0.931 307 K CB 0.063 32.529 32.500 -0.057 0.000 0.714 307 K HN 0.291 nan 8.250 nan 0.000 0.440 308 Q N -0.146 119.609 119.800 -0.074 0.000 2.230 308 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 308 Q C 1.488 177.461 176.000 -0.045 0.000 0.963 308 Q CA 1.186 56.956 55.803 -0.056 0.000 0.866 308 Q CB 0.244 28.941 28.738 -0.069 0.000 0.931 308 Q HN 0.441 nan 8.270 nan 0.000 0.452 309 E N -0.501 119.667 120.200 -0.054 0.000 2.340 309 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 309 E C 1.368 177.954 176.600 -0.024 0.000 0.996 309 E CA 1.386 57.764 56.400 -0.036 0.000 0.869 309 E CB 0.540 30.216 29.700 -0.039 0.000 0.835 309 E HN 0.329 nan 8.360 nan 0.000 0.493 310 T N -3.009 111.530 114.554 -0.025 0.000 3.087 310 T HA 0.243 4.593 4.350 -0.001 0.000 0.283 310 T C 0.720 175.411 174.700 -0.015 0.000 0.956 310 T CA -0.061 62.029 62.100 -0.017 0.000 0.894 310 T CB 0.767 69.626 68.868 -0.015 0.000 1.160 310 T HN 0.054 nan 8.240 nan 0.000 0.532 311 G N 0.000 108.789 108.800 -0.018 0.000 5.446 311 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 311 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 311 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925