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 1rxc_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNXXX XKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 4 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 5 D N 1.571 121.973 120.400 0.003 0.000 2.234 5 D HA 0.075 4.712 4.640 -0.005 0.000 0.205 5 D C 1.095 177.413 176.300 0.029 0.000 0.962 5 D CA 1.513 55.522 54.000 0.015 0.000 0.855 5 D CB 0.270 41.078 40.800 0.014 0.000 0.951 5 D HN 0.551 nan 8.370 nan 0.000 0.500 6 V N -2.403 117.526 119.914 0.026 0.000 2.864 6 V HA 0.371 4.488 4.120 -0.005 0.000 0.314 6 V C 0.741 176.866 176.094 0.052 0.000 1.073 6 V CA -1.012 61.320 62.300 0.054 0.000 0.956 6 V CB 1.806 33.654 31.823 0.041 0.000 1.023 6 V HN -0.141 nan 8.190 nan 0.000 0.435 7 F N 1.635 121.540 119.950 -0.074 0.000 2.163 7 F HA 0.085 4.609 4.527 -0.005 0.000 0.297 7 F C 1.949 177.585 175.800 -0.273 0.000 1.094 7 F CA 2.356 60.245 58.000 -0.184 0.000 1.290 7 F CB -0.154 38.705 39.000 -0.235 0.000 1.017 7 F HN 0.833 nan 8.300 nan 0.000 0.483 8 H N -1.028 117.929 119.070 -0.189 0.000 2.418 8 H HA 0.190 4.743 4.556 -0.005 0.000 0.300 8 H C 2.134 177.339 175.328 -0.205 0.000 1.041 8 H CA 1.253 57.147 56.048 -0.256 0.000 1.364 8 H CB -0.152 29.498 29.762 -0.186 0.000 1.439 8 H HN 0.127 nan 8.280 nan 0.000 0.540 9 L N -0.369 120.811 121.223 -0.073 0.000 2.313 9 L HA 0.133 4.470 4.340 -0.005 0.000 0.214 9 L C 0.874 177.775 176.870 0.051 0.000 1.119 9 L CA 0.697 55.535 54.840 -0.004 0.000 0.809 9 L CB -0.408 41.625 42.059 -0.043 0.000 0.933 9 L HN 0.542 nan 8.230 nan 0.000 0.449 10 G N 1.618 110.357 108.800 -0.102 0.000 2.298 10 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.287 10 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.287 10 G C -0.350 174.557 174.900 0.011 0.000 1.075 10 G CA 0.039 45.070 45.100 -0.116 0.000 0.960 10 G HN 0.252 nan 8.290 nan 0.000 0.502 11 L N -0.055 121.167 121.223 -0.002 0.000 2.388 11 L HA 0.798 5.135 4.340 -0.005 0.000 0.264 11 L C 0.791 177.663 176.870 0.003 0.000 0.998 11 L CA -0.627 54.221 54.840 0.012 0.000 0.817 11 L CB 2.456 44.529 42.059 0.022 0.000 1.338 11 L HN 0.391 nan 8.230 nan 0.000 0.414 12 T N -2.826 111.730 114.554 0.003 0.000 2.936 12 T HA 0.301 4.648 4.350 -0.005 0.000 0.282 12 T C 0.678 175.380 174.700 0.003 0.000 1.003 12 T CA -0.762 61.339 62.100 0.002 0.000 1.005 12 T CB 2.033 70.900 68.868 -0.002 0.000 1.097 12 T HN 0.618 nan 8.240 nan 0.000 0.532 13 K N 0.295 120.698 120.400 0.004 0.000 2.097 13 K HA -0.094 4.223 4.320 -0.005 0.000 0.206 13 K C 2.139 178.738 176.600 -0.001 0.000 1.049 13 K CA 1.079 57.368 56.287 0.003 0.000 0.933 13 K CB -0.164 32.339 32.500 0.004 0.000 0.717 13 K HN 0.577 nan 8.250 nan 0.000 0.442 14 N N 0.901 119.600 118.700 -0.002 0.000 2.244 14 N HA -0.143 4.594 4.740 -0.005 0.000 0.183 14 N C 0.906 176.411 175.510 -0.008 0.000 1.016 14 N CA 1.103 54.150 53.050 -0.005 0.000 0.866 14 N CB -0.036 38.448 38.487 -0.006 0.000 0.980 14 N HN 0.259 nan 8.380 nan 0.000 0.430 15 D N 0.758 121.153 120.400 -0.008 0.000 2.149 15 D HA -0.127 4.510 4.640 -0.005 0.000 0.198 15 D C 1.843 178.138 176.300 -0.009 0.000 0.990 15 D CA 0.608 54.602 54.000 -0.012 0.000 0.839 15 D CB -0.015 40.779 40.800 -0.010 0.000 0.948 15 D HN 0.197 nan 8.370 nan 0.000 0.460 16 L N 0.527 121.748 121.223 -0.005 0.000 2.291 16 L HA -0.030 4.306 4.340 -0.005 0.000 0.214 16 L C 0.772 177.637 176.870 -0.007 0.000 1.120 16 L CA 0.782 55.620 54.840 -0.005 0.000 0.799 16 L CB -0.352 41.702 42.059 -0.007 0.000 0.925 16 L HN 0.063 nan 8.230 nan 0.000 0.446 17 Q N -0.542 119.254 119.800 -0.007 0.000 2.453 17 Q HA -0.276 4.061 4.340 -0.005 0.000 0.294 17 Q C 1.070 177.065 176.000 -0.009 0.000 1.295 17 Q CA 0.416 56.215 55.803 -0.007 0.000 0.853 17 Q CB -2.441 26.294 28.738 -0.006 0.000 1.193 17 Q HN 0.621 nan 8.270 nan 0.000 0.461 18 G N -1.629 107.165 108.800 -0.010 0.000 2.159 18 G HA2 -0.251 3.705 3.960 -0.005 0.000 0.256 18 G HA3 -0.251 3.705 3.960 -0.005 0.000 0.256 18 G C 0.317 175.205 174.900 -0.021 0.000 0.977 18 G CA 0.281 45.373 45.100 -0.013 0.000 0.652 18 G HN 1.214 nan 8.290 nan 0.000 0.531 19 A N 0.232 123.037 122.820 -0.024 0.000 2.540 19 A HA 0.596 4.913 4.320 -0.005 0.000 0.239 19 A C 1.476 179.025 177.584 -0.058 0.000 1.061 19 A CA 1.781 53.795 52.037 -0.038 0.000 0.758 19 A CB 0.235 19.213 19.000 -0.036 0.000 0.991 19 A HN 1.663 nan 8.150 nan 0.000 0.502 20 T N 0.082 114.591 114.554 -0.075 0.000 3.043 20 T HA 0.410 4.757 4.350 -0.005 0.000 0.272 20 T C 0.022 174.620 174.700 -0.170 0.000 0.990 20 T CA 0.035 62.072 62.100 -0.105 0.000 0.897 20 T CB -0.429 68.397 68.868 -0.070 0.000 1.111 20 T HN 0.514 nan 8.240 nan 0.000 0.529 21 L N 1.766 122.893 121.223 -0.160 0.000 2.385 21 L HA 0.861 5.198 4.340 -0.005 0.000 0.273 21 L C -1.280 175.471 176.870 -0.198 0.000 0.990 21 L CA -0.924 53.799 54.840 -0.195 0.000 0.821 21 L CB 1.834 43.825 42.059 -0.113 0.000 1.279 21 L HN 0.223 nan 8.230 nan 0.000 0.412 22 A N 5.965 128.614 122.820 -0.286 0.000 2.343 22 A HA 0.699 5.016 4.320 -0.005 0.000 0.316 22 A C -0.900 176.649 177.584 -0.058 0.000 1.104 22 A CA -0.528 51.408 52.037 -0.168 0.000 0.768 22 A CB 0.966 19.837 19.000 -0.214 0.000 1.213 22 A HN 0.677 nan 8.150 nan 0.000 0.456 23 I N 2.820 123.390 120.570 -0.000 0.000 2.325 23 I HA 0.344 4.511 4.170 -0.005 0.000 0.291 23 I C -0.340 175.818 176.117 0.069 0.000 1.019 23 I CA -0.578 60.741 61.300 0.031 0.000 1.302 23 I CB 1.686 39.692 38.000 0.011 0.000 1.401 23 I HN 0.459 nan 8.210 nan 0.000 0.485 24 V N 5.917 125.887 119.914 0.094 0.000 2.289 24 V HA 0.483 4.600 4.120 -0.005 0.000 0.272 24 V C -2.490 173.649 176.094 0.074 0.000 1.026 24 V CA -1.899 60.469 62.300 0.113 0.000 0.807 24 V CB 0.428 32.353 31.823 0.171 0.000 1.044 24 V HN 0.463 nan 8.190 nan 0.000 0.443 25 P HA 0.337 nan 4.420 nan 0.000 0.277 25 P C 0.870 178.192 177.300 0.036 0.000 1.271 25 P CA 0.223 63.342 63.100 0.032 0.000 0.795 25 P CB 1.725 33.432 31.700 0.011 0.000 1.101 26 G N -0.930 107.880 108.800 0.017 0.000 2.490 26 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.211 26 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.211 26 G C 0.234 175.127 174.900 -0.013 0.000 1.159 26 G CA 0.358 45.462 45.100 0.007 0.000 0.819 26 G HN 0.486 nan 8.290 nan 0.000 0.539 27 D N 1.002 121.391 120.400 -0.018 0.000 2.325 27 D HA 0.220 4.857 4.640 -0.005 0.000 0.251 27 D C -0.993 175.294 176.300 -0.023 0.000 1.196 27 D CA -2.384 51.597 54.000 -0.032 0.000 0.866 27 D CB 2.014 42.793 40.800 -0.035 0.000 1.101 27 D HN 0.018 nan 8.370 nan 0.000 0.476 28 P HA -0.142 nan 4.420 nan 0.000 0.217 28 P C 0.538 177.835 177.300 -0.006 0.000 1.148 28 P CA 0.828 63.928 63.100 0.000 0.000 0.828 28 P CB 0.470 32.163 31.700 -0.012 0.000 0.783 29 D N -0.847 119.538 120.400 -0.025 0.000 2.350 29 D HA -0.070 4.567 4.640 -0.005 0.000 0.216 29 D C 1.941 178.201 176.300 -0.067 0.000 0.968 29 D CA 0.574 54.552 54.000 -0.037 0.000 0.894 29 D CB -0.214 40.565 40.800 -0.035 0.000 0.909 29 D HN 0.161 nan 8.370 nan 0.000 0.520 30 R N 0.181 120.642 120.500 -0.066 0.000 2.280 30 R HA 0.070 4.407 4.340 -0.005 0.000 0.195 30 R C 2.000 178.222 176.300 -0.129 0.000 0.935 30 R CA 0.038 56.086 56.100 -0.087 0.000 1.033 30 R CB 0.163 30.429 30.300 -0.056 0.000 0.964 30 R HN 0.107 nan 8.270 nan 0.000 0.489 31 V N 1.179 121.016 119.914 -0.128 0.000 2.332 31 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 31 V C 2.377 178.203 176.094 -0.447 0.000 1.055 31 V CA 2.045 64.243 62.300 -0.170 0.000 1.038 31 V CB -0.406 31.397 31.823 -0.033 0.000 0.651 31 V HN 0.386 nan 8.190 nan 0.000 0.450 32 E N -0.019 119.783 120.200 -0.664 0.000 2.150 32 E HA -0.257 4.090 4.350 -0.005 0.000 0.193 32 E C 2.145 178.354 176.600 -0.650 0.000 0.985 32 E CA 1.121 56.831 56.400 -1.149 0.000 0.814 32 E CB 0.064 29.200 29.700 -0.941 0.000 0.752 32 E HN 0.452 nan 8.360 nan 0.000 0.466 33 K N 0.433 120.612 120.400 -0.369 0.000 2.057 33 K HA -0.036 4.281 4.320 -0.005 0.000 0.206 33 K C 1.926 178.414 176.600 -0.187 0.000 1.050 33 K CA 1.081 57.231 56.287 -0.229 0.000 0.935 33 K CB -0.131 32.279 32.500 -0.149 0.000 0.715 33 K HN 0.195 nan 8.250 nan 0.000 0.439 34 I N 0.228 120.693 120.570 -0.175 0.000 2.353 34 I HA -0.222 3.945 4.170 -0.005 0.000 0.248 34 I C 2.165 178.214 176.117 -0.114 0.000 1.119 34 I CA 1.007 62.238 61.300 -0.115 0.000 1.417 34 I CB -0.290 37.660 38.000 -0.083 0.000 1.078 34 I HN 0.100 nan 8.210 nan 0.000 0.421 35 A N 0.867 123.582 122.820 -0.175 0.000 1.908 35 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 35 A C 2.516 180.047 177.584 -0.087 0.000 1.181 35 A CA 1.951 53.919 52.037 -0.114 0.000 0.627 35 A CB -0.886 18.012 19.000 -0.170 0.000 0.818 35 A HN 0.425 nan 8.150 nan 0.000 0.445 36 A N -1.091 121.634 122.820 -0.158 0.000 2.070 36 A HA 0.055 4.371 4.320 -0.005 0.000 0.220 36 A C 1.767 179.320 177.584 -0.053 0.000 1.159 36 A CA 1.370 53.350 52.037 -0.095 0.000 0.656 36 A CB -0.411 18.511 19.000 -0.130 0.000 0.800 36 A HN 0.384 nan 8.150 nan 0.000 0.453 37 L N -1.011 120.177 121.223 -0.058 0.000 2.549 37 L HA 0.116 4.453 4.340 -0.005 0.000 0.229 37 L C 1.015 177.871 176.870 -0.022 0.000 1.158 37 L CA 1.106 55.924 54.840 -0.038 0.000 0.842 37 L CB -0.766 41.268 42.059 -0.042 0.000 0.952 37 L HN 0.421 nan 8.230 nan 0.000 0.452 38 M N -2.118 117.474 119.600 -0.014 0.000 2.819 38 M HA 0.301 4.778 4.480 -0.005 0.000 0.300 38 M C -0.485 175.823 176.300 0.014 0.000 1.237 38 M CA -0.972 54.328 55.300 0.000 0.000 0.813 38 M CB 1.272 33.875 32.600 0.004 0.000 1.755 38 M HN -0.252 nan 8.290 nan 0.000 0.484 39 D N 1.366 121.777 120.400 0.018 0.000 2.313 39 D HA 0.149 4.786 4.640 -0.005 0.000 0.247 39 D C -0.376 175.948 176.300 0.041 0.000 1.094 39 D CA 0.104 54.119 54.000 0.024 0.000 0.925 39 D CB 0.684 41.494 40.800 0.016 0.000 1.188 39 D HN 0.435 nan 8.370 nan 0.000 0.430 40 K N -0.147 120.281 120.400 0.046 0.000 3.451 40 K HA -0.135 4.182 4.320 -0.005 0.000 0.273 40 K C -2.327 174.328 176.600 0.092 0.000 0.944 40 K CA 0.098 56.419 56.287 0.056 0.000 0.734 40 K CB -1.309 31.213 32.500 0.036 0.000 1.437 40 K HN 0.379 nan 8.250 nan 0.000 0.454 41 P HA 0.196 nan 4.420 nan 0.000 0.276 41 P C -0.339 177.143 177.300 0.303 0.000 1.230 41 P CA -0.137 63.123 63.100 0.268 0.000 0.776 41 P CB 1.268 33.134 31.700 0.276 0.000 0.888 42 V N 3.338 123.396 119.914 0.240 0.000 2.733 42 V HA 0.289 4.406 4.120 -0.005 0.000 0.306 42 V C 0.240 175.999 176.094 -0.557 0.000 1.084 42 V CA -0.917 61.303 62.300 -0.132 0.000 0.905 42 V CB 2.177 33.946 31.823 -0.090 0.000 1.010 42 V HN 0.474 nan 8.190 nan 0.000 0.424 43 K N 2.847 122.460 120.400 -1.312 0.000 2.298 43 K HA 0.474 4.791 4.320 -0.005 0.000 0.280 43 K C 0.199 176.416 176.600 -0.638 0.000 1.032 43 K CA -0.214 55.130 56.287 -1.572 0.000 0.958 43 K CB 0.849 32.434 32.500 -1.525 0.000 0.978 43 K HN 0.652 nan 8.250 nan 0.000 0.472 44 L N 2.378 123.351 121.223 -0.417 0.000 2.433 44 L HA 0.359 4.696 4.340 -0.005 0.000 0.200 44 L C 0.494 177.292 176.870 -0.119 0.000 1.059 44 L CA 0.064 54.792 54.840 -0.186 0.000 0.835 44 L CB 0.397 42.408 42.059 -0.081 0.000 1.076 44 L HN 0.728 nan 8.230 nan 0.000 0.481 45 A N -1.158 121.610 122.820 -0.088 0.000 2.564 45 A HA 0.681 4.998 4.320 -0.005 0.000 0.291 45 A C -1.272 176.288 177.584 -0.040 0.000 1.102 45 A CA -0.308 51.709 52.037 -0.033 0.000 0.660 45 A CB 1.736 20.812 19.000 0.127 0.000 1.283 45 A HN -0.151 nan 8.150 nan 0.000 0.430 46 S N 0.093 115.681 115.700 -0.186 0.000 2.649 46 S HA 0.654 5.121 4.470 -0.005 0.000 0.274 46 S C -1.938 172.373 174.600 -0.481 0.000 1.176 46 S CA -0.471 57.632 58.200 -0.162 0.000 0.988 46 S CB 0.511 63.651 63.200 -0.100 0.000 1.071 46 S HN 0.761 nan 8.310 nan 0.000 0.478 47 H N 3.420 122.549 119.070 0.098 0.000 2.966 47 H HA 0.483 5.036 4.556 -0.005 0.000 0.347 47 H C 0.440 175.833 175.328 0.109 0.000 1.048 47 H CA -0.468 55.635 56.048 0.092 0.000 1.295 47 H CB 1.564 31.383 29.762 0.096 0.000 1.744 47 H HN 0.811 nan 8.280 nan 0.000 0.513 48 R N 0.552 121.128 120.500 0.127 0.000 3.853 48 R HA -0.239 4.098 4.340 -0.005 0.000 0.440 48 R C 1.066 177.285 176.300 -0.136 0.000 0.241 48 R CA 1.975 58.075 56.100 -0.001 0.000 1.395 48 R CB -0.789 29.527 30.300 0.026 0.000 0.984 48 R HN 0.752 nan 8.270 nan 0.000 0.570 49 E N 1.928 121.878 120.200 -0.417 0.000 2.463 49 E HA 0.053 4.400 4.350 -0.005 0.000 0.193 49 E C -0.226 176.107 176.600 -0.444 0.000 1.041 49 E CA 0.413 56.547 56.400 -0.444 0.000 0.879 49 E CB 0.223 29.625 29.700 -0.496 0.000 0.997 49 E HN 0.370 nan 8.360 nan 0.000 0.478 50 F N 1.874 121.866 119.950 0.070 0.000 2.303 50 F HA 0.313 4.837 4.527 -0.005 0.000 0.368 50 F C 0.138 175.996 175.800 0.096 0.000 1.105 50 F CA -0.702 57.349 58.000 0.085 0.000 1.153 50 F CB 1.355 40.415 39.000 0.101 0.000 1.362 50 F HN -0.314 nan 8.300 nan 0.000 0.511 51 T N 1.820 116.508 114.554 0.223 0.000 2.767 51 T HA 0.429 4.775 4.350 -0.005 0.000 0.284 51 T C -0.019 174.838 174.700 0.262 0.000 0.973 51 T CA -0.537 61.691 62.100 0.213 0.000 0.996 51 T CB 1.151 70.131 68.868 0.187 0.000 0.927 51 T HN 0.389 nan 8.240 nan 0.000 0.456 52 T N 3.490 118.194 114.554 0.251 0.000 2.812 52 T HA 0.459 4.806 4.350 -0.005 0.000 0.282 52 T C -1.037 173.818 174.700 0.259 0.000 0.990 52 T CA -0.649 61.593 62.100 0.238 0.000 0.960 52 T CB 0.671 69.628 68.868 0.148 0.000 0.948 52 T HN 0.458 nan 8.240 nan 0.000 0.438 53 W N 1.884 123.201 121.300 0.028 0.000 2.706 53 W HA 0.648 5.305 4.660 -0.005 0.000 0.346 53 W C 0.349 176.874 176.519 0.010 0.000 1.071 53 W CA -1.155 56.199 57.345 0.016 0.000 1.206 53 W CB 1.162 30.628 29.460 0.010 0.000 1.413 53 W HN 0.389 nan 8.180 nan 0.000 0.542 54 R N 1.562 122.174 120.500 0.187 0.000 2.604 54 R HA 0.851 5.188 4.340 -0.005 0.000 0.287 54 R C -0.521 175.867 176.300 0.148 0.000 0.970 54 R CA -0.273 55.898 56.100 0.119 0.000 0.946 54 R CB 1.284 31.612 30.300 0.045 0.000 1.127 54 R HN 0.657 nan 8.270 nan 0.000 0.473 55 A N 2.467 125.348 122.820 0.102 0.000 2.525 55 A HA 0.527 4.844 4.320 -0.005 0.000 0.291 55 A C -1.507 176.104 177.584 0.045 0.000 1.268 55 A CA -0.643 51.445 52.037 0.086 0.000 0.712 55 A CB 1.784 20.834 19.000 0.084 0.000 1.320 55 A HN 0.698 nan 8.150 nan 0.000 0.456 56 E N -0.582 119.638 120.200 0.034 0.000 2.275 56 E HA 0.527 4.874 4.350 -0.005 0.000 0.270 56 E C -2.328 174.278 176.600 0.010 0.000 0.882 56 E CA -0.569 55.841 56.400 0.018 0.000 0.758 56 E CB 2.132 31.842 29.700 0.018 0.000 1.195 56 E HN 0.445 nan 8.360 nan 0.000 0.419 57 L N 4.389 125.613 121.223 0.002 0.000 2.446 57 L HA 0.345 4.682 4.340 -0.005 0.000 0.268 57 L C -1.091 175.775 176.870 -0.007 0.000 0.975 57 L CA -0.099 54.738 54.840 -0.004 0.000 0.848 57 L CB 1.279 43.332 42.059 -0.009 0.000 1.225 57 L HN 0.567 nan 8.230 nan 0.000 0.410 58 D N 4.638 125.035 120.400 -0.006 0.000 2.701 58 D HA -0.197 4.440 4.640 -0.005 0.000 0.235 58 D C 1.162 177.459 176.300 -0.005 0.000 1.155 58 D CA 1.645 55.641 54.000 -0.007 0.000 0.649 58 D CB -0.909 39.885 40.800 -0.009 0.000 1.050 58 D HN 1.236 nan 8.370 nan 0.000 0.425 59 G N -0.975 107.824 108.800 -0.003 0.000 2.179 59 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.260 59 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.260 59 G C 0.225 175.124 174.900 -0.002 0.000 0.977 59 G CA 0.700 45.799 45.100 -0.002 0.000 0.641 59 G HN 0.446 nan 8.290 nan 0.000 0.533 60 K N 1.053 121.450 120.400 -0.004 0.000 2.207 60 K HA 0.510 4.826 4.320 -0.005 0.000 0.255 60 K C -2.882 173.715 176.600 -0.006 0.000 0.941 60 K CA -1.999 54.284 56.287 -0.007 0.000 0.825 60 K CB 2.873 35.366 32.500 -0.011 0.000 1.119 60 K HN 0.052 nan 8.250 nan 0.000 0.430 61 P HA 0.180 nan 4.420 nan 0.000 0.276 61 P C -0.586 176.708 177.300 -0.010 0.000 1.235 61 P CA -0.355 62.743 63.100 -0.003 0.000 0.772 61 P CB 0.886 32.584 31.700 -0.004 0.000 0.871 62 V N 4.784 124.697 119.914 -0.002 0.000 2.876 62 V HA 0.386 4.502 4.120 -0.005 0.000 0.312 62 V C 0.095 176.194 176.094 0.008 0.000 1.085 62 V CA -0.814 61.480 62.300 -0.010 0.000 0.945 62 V CB 2.494 34.313 31.823 -0.008 0.000 1.017 62 V HN 0.405 nan 8.190 nan 0.000 0.428 63 I N 3.637 124.203 120.570 -0.006 0.000 2.437 63 I HA 0.536 4.702 4.170 -0.005 0.000 0.298 63 I C -0.361 175.782 176.117 0.043 0.000 0.984 63 I CA -0.498 60.818 61.300 0.026 0.000 1.214 63 I CB 1.980 39.982 38.000 0.003 0.000 1.365 63 I HN 0.252 nan 8.210 nan 0.000 0.469 64 V N 5.089 125.059 119.914 0.094 0.000 2.444 64 V HA 0.438 4.555 4.120 -0.005 0.000 0.294 64 V C -0.556 175.622 176.094 0.140 0.000 1.022 64 V CA -0.484 61.873 62.300 0.094 0.000 0.850 64 V CB 2.083 33.948 31.823 0.070 0.000 0.992 64 V HN 0.896 nan 8.190 nan 0.000 0.426 65 C N 4.968 124.346 119.300 0.131 0.000 2.607 65 C HA 0.664 5.121 4.460 -0.005 0.000 0.350 65 C C 0.327 175.418 174.990 0.169 0.000 1.101 65 C CA -0.428 58.692 59.018 0.169 0.000 1.282 65 C CB 1.045 28.886 27.740 0.169 0.000 1.825 65 C HN 1.037 nan 8.230 nan 0.000 0.460 66 S N 3.344 119.150 115.700 0.177 0.000 2.565 66 S HA 0.380 4.846 4.470 -0.005 0.000 0.274 66 S C 1.004 175.738 174.600 0.223 0.000 1.309 66 S CA 0.401 58.686 58.200 0.142 0.000 1.043 66 S CB 1.459 64.705 63.200 0.076 0.000 0.939 66 S HN 1.053 nan 8.310 nan 0.000 0.504 67 T N -0.064 114.586 114.554 0.161 0.000 3.035 67 T HA 0.483 4.830 4.350 -0.005 0.000 0.259 67 T C 1.262 176.008 174.700 0.078 0.000 1.078 67 T CA 0.393 62.616 62.100 0.206 0.000 1.132 67 T CB -1.111 67.827 68.868 0.116 0.000 0.900 67 T HN 1.990 nan 8.240 nan 0.000 0.480 68 G N 1.217 109.995 108.800 -0.036 0.000 2.728 68 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.294 68 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.294 68 G C -0.653 174.220 174.900 -0.045 0.000 1.342 68 G CA -0.520 44.518 45.100 -0.103 0.000 0.866 68 G HN 0.628 nan 8.290 nan 0.000 0.534 69 I N 2.113 122.649 120.570 -0.056 0.000 2.441 69 I HA 0.516 4.683 4.170 -0.005 0.000 0.287 69 I C 1.114 177.219 176.117 -0.019 0.000 1.049 69 I CA 1.065 62.345 61.300 -0.034 0.000 1.381 69 I CB 0.618 38.590 38.000 -0.047 0.000 1.409 69 I HN 2.025 nan 8.210 nan 0.000 0.523 70 G N 3.914 112.712 108.800 -0.003 0.000 2.629 70 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.686 70 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.686 70 G C 0.490 175.394 174.900 0.007 0.000 1.232 70 G CA -0.455 44.647 45.100 0.002 0.000 0.803 70 G HN 0.905 nan 8.290 nan 0.000 0.638 71 G N 0.393 109.195 108.800 0.003 0.000 2.418 71 G HA2 0.116 4.073 3.960 -0.005 0.000 0.217 71 G HA3 0.116 4.073 3.960 -0.005 0.000 0.217 71 G C 0.128 175.032 174.900 0.007 0.000 1.158 71 G CA 1.980 47.080 45.100 -0.000 0.000 0.771 71 G HN 0.676 nan 8.290 nan 0.000 0.545 72 P HA -0.150 nan 4.420 nan 0.000 0.213 72 P C 2.465 179.794 177.300 0.049 0.000 1.170 72 P CA 2.509 65.615 63.100 0.010 0.000 0.902 72 P CB -0.241 31.460 31.700 0.003 0.000 0.789 73 S N -2.340 113.406 115.700 0.077 0.000 2.428 73 S HA -0.098 4.369 4.470 -0.005 0.000 0.230 73 S C 1.961 176.704 174.600 0.238 0.000 1.014 73 S CA 1.633 59.952 58.200 0.197 0.000 0.957 73 S CB -1.877 61.391 63.200 0.114 0.000 0.784 73 S HN 0.080 nan 8.310 nan 0.000 0.499 74 T N 3.063 117.684 114.554 0.113 0.000 2.746 74 T HA -0.106 4.241 4.350 -0.005 0.000 0.267 74 T C 2.288 176.983 174.700 -0.010 0.000 1.039 74 T CA 1.856 63.993 62.100 0.061 0.000 1.142 74 T CB -0.678 68.192 68.868 0.004 0.000 0.866 74 T HN 0.801 nan 8.240 nan 0.000 0.444 75 S N 0.780 116.476 115.700 -0.008 0.000 2.423 75 S HA 0.022 4.489 4.470 -0.005 0.000 0.231 75 S C 2.024 176.616 174.600 -0.013 0.000 1.014 75 S CA 0.626 58.818 58.200 -0.014 0.000 0.965 75 S CB -0.619 62.663 63.200 0.137 0.000 0.785 75 S HN 0.491 nan 8.310 nan 0.000 0.495 76 I N 1.887 122.429 120.570 -0.046 0.000 2.235 76 I HA -0.021 4.146 4.170 -0.005 0.000 0.241 76 I C 3.076 179.051 176.117 -0.236 0.000 1.085 76 I CA 0.942 62.143 61.300 -0.164 0.000 1.378 76 I CB -0.648 37.151 38.000 -0.335 0.000 1.076 76 I HN 0.399 nan 8.210 nan 0.000 0.415 77 A N 0.465 123.134 122.820 -0.252 0.000 1.883 77 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 77 A C 2.418 179.967 177.584 -0.059 0.000 1.186 77 A CA 1.962 53.874 52.037 -0.209 0.000 0.624 77 A CB -1.042 17.969 19.000 0.018 0.000 0.822 77 A HN 0.241 nan 8.150 nan 0.000 0.444 78 V N 0.123 119.972 119.914 -0.108 0.000 2.358 78 V HA -0.232 3.885 4.120 -0.005 0.000 0.246 78 V C 2.648 178.681 176.094 -0.102 0.000 1.047 78 V CA 2.450 64.600 62.300 -0.250 0.000 1.035 78 V CB -0.705 30.763 31.823 -0.591 0.000 0.658 78 V HN 0.771 nan 8.190 nan 0.000 0.452 79 E N 0.930 121.083 120.200 -0.079 0.000 2.051 79 E HA -0.243 4.104 4.350 -0.005 0.000 0.192 79 E C 2.074 178.700 176.600 0.043 0.000 0.991 79 E CA 1.987 58.389 56.400 0.002 0.000 0.799 79 E CB -0.301 29.425 29.700 0.043 0.000 0.748 79 E HN 0.675 nan 8.360 nan 0.000 0.449 80 E N -0.199 120.014 120.200 0.021 0.000 2.152 80 E HA -0.063 4.284 4.350 -0.005 0.000 0.192 80 E C 2.254 178.888 176.600 0.057 0.000 0.983 80 E CA 0.735 57.154 56.400 0.032 0.000 0.818 80 E CB -0.084 29.613 29.700 -0.006 0.000 0.758 80 E HN 0.296 nan 8.360 nan 0.000 0.467 81 L N 0.628 121.910 121.223 0.097 0.000 2.083 81 L HA -0.169 4.168 4.340 -0.005 0.000 0.209 81 L C 2.562 179.526 176.870 0.156 0.000 1.083 81 L CA 0.941 55.867 54.840 0.143 0.000 0.752 81 L CB -0.398 41.817 42.059 0.260 0.000 0.899 81 L HN 0.149 nan 8.230 nan 0.000 0.433 82 A N -0.552 122.405 122.820 0.229 0.000 1.902 82 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 82 A C 2.193 179.836 177.584 0.097 0.000 1.181 82 A CA 1.436 53.587 52.037 0.191 0.000 0.623 82 A CB -0.453 18.661 19.000 0.189 0.000 0.818 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 Q N -0.582 119.264 119.800 0.078 0.000 2.135 83 Q HA -0.104 4.233 4.340 -0.005 0.000 0.204 83 Q C 1.676 177.701 176.000 0.041 0.000 0.981 83 Q CA 1.377 57.212 55.803 0.053 0.000 0.856 83 Q CB -0.301 28.466 28.738 0.049 0.000 0.902 83 Q HN 0.680 nan 8.270 nan 0.000 0.425 84 L N -1.251 119.997 121.223 0.041 0.000 2.599 84 L HA 0.114 4.451 4.340 -0.005 0.000 0.230 84 L C 1.078 177.956 176.870 0.013 0.000 1.141 84 L CA 0.497 55.352 54.840 0.024 0.000 0.877 84 L CB 0.238 42.310 42.059 0.023 0.000 1.009 84 L HN 0.420 nan 8.230 nan 0.000 0.447 85 G N -0.286 108.524 108.800 0.017 0.000 2.175 85 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.182 85 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.182 85 G C 0.118 175.000 174.900 -0.030 0.000 1.003 85 G CA -0.763 44.337 45.100 0.000 0.000 0.666 85 G HN 0.056 nan 8.290 nan 0.000 0.506 86 I N 1.047 121.586 120.570 -0.051 0.000 2.441 86 I HA 0.399 4.566 4.170 -0.005 0.000 0.287 86 I C 1.159 177.180 176.117 -0.159 0.000 1.049 86 I CA -0.130 61.053 61.300 -0.195 0.000 1.381 86 I CB 1.229 39.008 38.000 -0.368 0.000 1.409 86 I HN 0.058 nan 8.210 nan 0.000 0.523 87 R N 2.928 123.317 120.500 -0.186 0.000 2.469 87 R HA 0.201 4.538 4.340 -0.005 0.000 0.250 87 R C -0.245 176.027 176.300 -0.046 0.000 0.909 87 R CA 0.184 56.260 56.100 -0.040 0.000 1.050 87 R CB 0.627 30.921 30.300 -0.010 0.000 1.256 87 R HN 0.514 nan 8.270 nan 0.000 0.550 88 T N 1.265 115.674 114.554 -0.240 0.000 2.841 88 T HA 0.568 4.915 4.350 -0.005 0.000 0.285 88 T C -0.899 173.601 174.700 -0.334 0.000 0.991 88 T CA -0.316 61.704 62.100 -0.133 0.000 0.966 88 T CB 1.251 70.067 68.868 -0.087 0.000 0.962 88 T HN -0.142 nan 8.240 nan 0.000 0.438 89 F N 2.582 122.528 119.950 -0.008 0.000 2.467 89 F HA 0.563 5.086 4.527 -0.006 0.000 0.336 89 F C -0.169 175.626 175.800 -0.009 0.000 1.123 89 F CA -1.109 56.887 58.000 -0.008 0.000 0.964 89 F CB 1.332 40.324 39.000 -0.014 0.000 1.136 89 F HN 0.210 nan 8.300 nan 0.000 0.447 90 L N 4.185 125.483 121.223 0.126 0.000 2.294 90 L HA 0.518 4.855 4.340 -0.005 0.000 0.283 90 L C -0.093 176.823 176.870 0.076 0.000 1.015 90 L CA -0.927 53.958 54.840 0.076 0.000 0.831 90 L CB 1.291 43.366 42.059 0.026 0.000 1.217 90 L HN 0.472 nan 8.230 nan 0.000 0.420 91 R N 3.474 124.015 120.500 0.068 0.000 2.389 91 R HA 0.473 4.810 4.340 -0.005 0.000 0.295 91 R C -1.068 175.250 176.300 0.030 0.000 1.075 91 R CA -0.095 56.035 56.100 0.051 0.000 1.005 91 R CB 0.631 30.953 30.300 0.037 0.000 0.987 91 R HN 0.507 nan 8.270 nan 0.000 0.452 92 I N 3.234 123.819 120.570 0.026 0.000 2.498 92 I HA 0.796 4.963 4.170 -0.005 0.000 0.290 92 I C -0.533 175.592 176.117 0.014 0.000 1.032 92 I CA -0.026 61.283 61.300 0.015 0.000 1.073 92 I CB 2.089 40.093 38.000 0.006 0.000 1.251 92 I HN 0.738 nan 8.210 nan 0.000 0.426 93 G N 3.765 112.573 108.800 0.013 0.000 2.663 93 G HA2 0.643 4.600 3.960 -0.005 0.000 0.299 93 G HA3 0.643 4.600 3.960 -0.005 0.000 0.299 93 G C -1.288 173.622 174.900 0.017 0.000 1.372 93 G CA -0.139 44.969 45.100 0.014 0.000 0.781 93 G HN 0.703 nan 8.290 nan 0.000 0.491 94 T N -2.720 111.845 114.554 0.018 0.000 2.942 94 T HA 0.831 5.178 4.350 -0.005 0.000 0.289 94 T C -0.216 174.502 174.700 0.030 0.000 1.044 94 T CA -0.425 61.689 62.100 0.023 0.000 1.023 94 T CB 2.185 71.065 68.868 0.020 0.000 1.123 94 T HN 1.128 nan 8.240 nan 0.000 0.512 95 T N -1.110 113.463 114.554 0.032 0.000 2.693 95 T HA 0.668 5.015 4.350 -0.005 0.000 0.304 95 T C -1.303 173.416 174.700 0.032 0.000 1.471 95 T CA -0.320 61.802 62.100 0.037 0.000 0.993 95 T CB 1.239 70.124 68.868 0.028 0.000 1.554 95 T HN 1.254 nan 8.240 nan 0.000 0.496 96 G N 0.947 109.767 108.800 0.034 0.000 2.644 96 G HA2 0.693 4.650 3.960 -0.005 0.000 0.300 96 G HA3 0.693 4.650 3.960 -0.005 0.000 0.300 96 G C -0.170 174.738 174.900 0.013 0.000 1.395 96 G CA 0.009 45.124 45.100 0.024 0.000 0.964 96 G HN 0.938 nan 8.290 nan 0.000 0.511 97 A N 1.970 124.778 122.820 -0.021 0.000 2.346 97 A HA 0.589 4.906 4.320 -0.005 0.000 0.252 97 A C 1.076 178.642 177.584 -0.031 0.000 1.089 97 A CA -0.211 51.791 52.037 -0.058 0.000 0.797 97 A CB 0.229 19.157 19.000 -0.120 0.000 1.047 97 A HN 1.410 nan 8.150 nan 0.000 0.494 98 I N -2.836 117.704 120.570 -0.051 0.000 3.947 98 I HA 0.285 4.452 4.170 -0.005 0.000 0.327 98 I C -0.406 175.705 176.117 -0.009 0.000 1.519 98 I CA -0.340 60.953 61.300 -0.011 0.000 1.122 98 I CB 0.209 38.201 38.000 -0.014 0.000 1.146 98 I HN 0.298 nan 8.210 nan 0.000 0.442 99 Q N 1.832 121.605 119.800 -0.044 0.000 2.312 99 Q HA 0.424 4.761 4.340 -0.005 0.000 0.263 99 Q C -2.021 173.975 176.000 -0.008 0.000 0.995 99 Q CA -1.921 53.886 55.803 0.008 0.000 0.853 99 Q CB 2.179 30.935 28.738 0.030 0.000 1.300 99 Q HN -0.026 nan 8.270 nan 0.000 0.448 100 P HA -0.170 nan 4.420 nan 0.000 0.218 100 P C 0.921 178.258 177.300 0.062 0.000 1.148 100 P CA 1.457 64.591 63.100 0.056 0.000 0.822 100 P CB 0.128 31.871 31.700 0.073 0.000 0.784 101 H N -1.433 117.620 119.070 -0.029 0.000 2.548 101 H HA 0.137 4.689 4.556 -0.005 0.000 0.268 101 H C 0.576 175.888 175.328 -0.028 0.000 0.975 101 H CA -0.001 56.042 56.048 -0.009 0.000 1.195 101 H CB -0.832 28.938 29.762 0.012 0.000 1.397 101 H HN 0.127 nan 8.280 nan 0.000 0.572 102 I N 3.061 123.262 120.570 -0.615 0.000 2.379 102 I HA 0.041 4.208 4.170 -0.005 0.000 0.290 102 I C -0.236 175.759 176.117 -0.202 0.000 1.063 102 I CA -0.063 60.887 61.300 -0.584 0.000 1.351 102 I CB 0.482 38.035 38.000 -0.746 0.000 1.410 102 I HN 0.181 nan 8.210 nan 0.000 0.505 103 N N 4.428 123.092 118.700 -0.061 0.000 2.489 103 N HA 0.399 5.136 4.740 -0.005 0.000 0.284 103 N C -0.790 174.716 175.510 -0.006 0.000 1.158 103 N CA -0.882 52.158 53.050 -0.016 0.000 0.965 103 N CB 1.554 40.050 38.487 0.015 0.000 1.195 103 N HN 0.196 nan 8.380 nan 0.000 0.506 104 V N 0.941 120.849 119.914 -0.009 0.000 2.673 104 V HA 0.226 4.343 4.120 -0.005 0.000 0.303 104 V C 1.446 177.535 176.094 -0.009 0.000 1.046 104 V CA 1.177 63.473 62.300 -0.007 0.000 1.126 104 V CB 0.132 31.951 31.823 -0.007 0.000 0.934 104 V HN 1.091 nan 8.190 nan 0.000 0.487 105 G N 3.160 111.953 108.800 -0.012 0.000 2.232 105 G HA2 -0.175 3.781 3.960 -0.005 0.000 0.226 105 G HA3 -0.175 3.781 3.960 -0.005 0.000 0.226 105 G C -0.069 174.828 174.900 -0.005 0.000 0.996 105 G CA 0.032 45.106 45.100 -0.042 0.000 0.626 105 G HN 0.672 nan 8.290 nan 0.000 0.509 106 D N 0.047 120.475 120.400 0.047 0.000 2.354 106 D HA 0.561 5.197 4.640 -0.005 0.000 0.247 106 D C 0.385 176.757 176.300 0.121 0.000 1.138 106 D CA -0.044 54.019 54.000 0.105 0.000 0.958 106 D CB 1.837 42.766 40.800 0.214 0.000 1.144 106 D HN 0.207 nan 8.370 nan 0.000 0.458 107 V N 1.456 121.447 119.914 0.127 0.000 2.495 107 V HA 0.336 4.453 4.120 -0.005 0.000 0.298 107 V C -0.113 176.048 176.094 0.111 0.000 1.031 107 V CA -0.781 61.580 62.300 0.101 0.000 0.871 107 V CB 1.518 33.384 31.823 0.070 0.000 0.988 107 V HN 0.271 nan 8.190 nan 0.000 0.432 108 L N 5.233 126.507 121.223 0.085 0.000 2.280 108 L HA 0.593 4.930 4.340 -0.005 0.000 0.287 108 L C -0.583 176.311 176.870 0.040 0.000 1.023 108 L CA -0.699 54.187 54.840 0.077 0.000 0.819 108 L CB 1.704 43.789 42.059 0.042 0.000 1.212 108 L HN 0.332 nan 8.230 nan 0.000 0.420 109 V N 2.210 122.145 119.914 0.035 0.000 2.394 109 V HA 0.285 4.402 4.120 -0.005 0.000 0.282 109 V C 0.372 176.476 176.094 0.016 0.000 1.031 109 V CA -0.316 61.992 62.300 0.014 0.000 0.881 109 V CB 1.795 33.618 31.823 -0.001 0.000 0.982 109 V HN 0.717 nan 8.190 nan 0.000 0.451 110 T N 3.356 117.915 114.554 0.008 0.000 2.733 110 T HA 0.184 4.531 4.350 -0.005 0.000 0.294 110 T C 1.329 176.035 174.700 0.010 0.000 0.956 110 T CA 0.173 62.275 62.100 0.004 0.000 0.987 110 T CB 1.135 70.001 68.868 -0.004 0.000 0.920 110 T HN 0.979 nan 8.240 nan 0.000 0.470 111 T N 0.950 115.513 114.554 0.015 0.000 2.857 111 T HA 0.397 4.744 4.350 -0.005 0.000 0.266 111 T C 0.765 175.477 174.700 0.020 0.000 1.048 111 T CA 0.428 62.544 62.100 0.027 0.000 1.139 111 T CB 0.097 68.986 68.868 0.036 0.000 0.874 111 T HN 0.763 nan 8.240 nan 0.000 0.455 112 A N -0.294 122.527 122.820 0.002 0.000 2.566 112 A HA 0.658 4.975 4.320 -0.005 0.000 0.290 112 A C -1.094 176.472 177.584 -0.031 0.000 1.071 112 A CA -0.848 51.185 52.037 -0.007 0.000 0.658 112 A CB 1.087 20.082 19.000 -0.008 0.000 1.285 112 A HN 0.218 nan 8.150 nan 0.000 0.427 113 S N -0.344 115.335 115.700 -0.036 0.000 2.526 113 S HA 0.594 5.061 4.470 -0.005 0.000 0.293 113 S C -0.438 174.107 174.600 -0.092 0.000 1.092 113 S CA -0.540 57.618 58.200 -0.070 0.000 0.980 113 S CB 1.705 64.875 63.200 -0.049 0.000 1.048 113 S HN 0.944 nan 8.310 nan 0.000 0.483 114 V N 3.369 123.173 119.914 -0.183 0.000 2.521 114 V HA 0.174 4.291 4.120 -0.005 0.000 0.286 114 V C 0.544 176.554 176.094 -0.141 0.000 1.034 114 V CA 0.055 62.209 62.300 -0.243 0.000 1.045 114 V CB -0.073 31.393 31.823 -0.595 0.000 0.974 114 V HN 0.694 nan 8.190 nan 0.000 0.480 115 R N 5.504 125.976 120.500 -0.046 0.000 2.593 115 R HA 0.350 4.687 4.340 -0.005 0.000 0.282 115 R C -0.085 176.262 176.300 0.079 0.000 1.300 115 R CA -0.164 55.952 56.100 0.027 0.000 1.221 115 R CB 0.121 30.459 30.300 0.063 0.000 1.157 115 R HN 0.665 nan 8.270 nan 0.000 0.555 116 L N 2.483 123.764 121.223 0.096 0.000 2.978 116 L HA 0.160 4.497 4.340 -0.005 0.000 0.239 116 L C 0.162 177.144 176.870 0.185 0.000 1.293 116 L CA -0.265 54.709 54.840 0.223 0.000 1.085 116 L CB -0.704 41.537 42.059 0.304 0.000 1.432 116 L HN 0.529 nan 8.230 nan 0.000 0.512 117 D N -1.477 118.998 120.400 0.125 0.000 2.553 117 D HA 0.317 4.954 4.640 -0.005 0.000 0.249 117 D C 0.686 177.034 176.300 0.080 0.000 1.062 117 D CA -0.367 53.683 54.000 0.085 0.000 1.085 117 D CB 1.876 42.706 40.800 0.051 0.000 1.350 117 D HN -0.070 nan 8.370 nan 0.000 0.575 118 G N -1.045 107.778 108.800 0.038 0.000 2.724 118 G HA2 0.238 4.195 3.960 -0.005 0.000 0.205 118 G HA3 0.238 4.195 3.960 -0.005 0.000 0.205 118 G C 1.254 176.111 174.900 -0.071 0.000 1.112 118 G CA 0.632 45.742 45.100 0.018 0.000 0.793 118 G HN 0.611 nan 8.290 nan 0.000 0.526 119 A N 1.733 124.486 122.820 -0.112 0.000 1.929 119 A HA 0.039 4.356 4.320 -0.005 0.000 0.216 119 A C 2.687 180.331 177.584 0.101 0.000 1.176 119 A CA 2.242 54.169 52.037 -0.182 0.000 0.628 119 A CB -0.699 18.270 19.000 -0.053 0.000 0.816 119 A HN 0.672 nan 8.150 nan 0.000 0.444 120 S N 0.657 116.441 115.700 0.140 0.000 2.374 120 S HA -0.202 4.265 4.470 -0.005 0.000 0.227 120 S C 1.795 176.541 174.600 0.242 0.000 1.037 120 S CA 1.673 60.000 58.200 0.211 0.000 1.024 120 S CB -0.939 62.334 63.200 0.122 0.000 0.861 120 S HN 0.454 nan 8.310 nan 0.000 0.456 121 L N 0.972 122.307 121.223 0.188 0.000 2.261 121 L HA -0.104 4.233 4.340 -0.005 0.000 0.216 121 L C 2.610 179.579 176.870 0.165 0.000 1.114 121 L CA 1.460 56.405 54.840 0.176 0.000 0.777 121 L CB -0.843 41.322 42.059 0.176 0.000 0.910 121 L HN 0.518 nan 8.230 nan 0.000 0.440 122 H N -1.665 117.350 119.070 -0.091 0.000 2.546 122 H HA -0.047 4.506 4.556 -0.006 0.000 0.277 122 H C 1.513 176.481 175.328 -0.600 0.000 1.004 122 H CA 0.778 56.625 56.048 -0.334 0.000 1.231 122 H CB 0.285 29.783 29.762 -0.439 0.000 1.382 122 H HN 0.354 nan 8.280 nan 0.000 0.580 123 F N -0.282 119.694 119.950 0.044 0.000 2.680 123 F HA 0.426 4.949 4.527 -0.006 0.000 0.290 123 F C 0.902 176.618 175.800 -0.141 0.000 1.114 123 F CA 0.089 58.053 58.000 -0.060 0.000 1.333 123 F CB 0.969 39.917 39.000 -0.088 0.000 1.091 123 F HN -0.029 nan 8.300 nan 0.000 0.606 124 A N 0.187 123.027 122.820 0.034 0.000 2.594 124 A HA 0.590 4.907 4.320 -0.005 0.000 0.296 124 A C -2.812 174.797 177.584 0.040 0.000 1.061 124 A CA -1.335 50.660 52.037 -0.069 0.000 0.689 124 A CB 0.548 19.330 19.000 -0.364 0.000 1.280 124 A HN -0.183 nan 8.150 nan 0.000 0.406 125 P HA 0.149 nan 4.420 nan 0.000 0.272 125 P C 0.832 178.215 177.300 0.138 0.000 1.240 125 P CA -0.296 62.857 63.100 0.089 0.000 0.791 125 P CB 0.685 32.432 31.700 0.079 0.000 0.978 126 L N 1.599 122.891 121.223 0.116 0.000 2.127 126 L HA -0.191 4.146 4.340 -0.005 0.000 0.211 126 L C 2.299 179.247 176.870 0.131 0.000 1.089 126 L CA 1.835 56.748 54.840 0.122 0.000 0.757 126 L CB -1.325 40.792 42.059 0.098 0.000 0.899 126 L HN 0.448 nan 8.230 nan 0.000 0.434 127 E N -0.830 119.443 120.200 0.123 0.000 2.265 127 E HA -0.279 4.067 4.350 -0.005 0.000 0.196 127 E C 0.860 177.528 176.600 0.114 0.000 0.996 127 E CA 0.306 56.766 56.400 0.100 0.000 0.832 127 E CB -0.904 28.845 29.700 0.081 0.000 0.756 127 E HN 0.434 nan 8.360 nan 0.000 0.491 128 F N 4.310 124.282 119.950 0.036 0.000 2.538 128 F HA 0.148 4.673 4.527 -0.003 0.000 0.371 128 F C -1.925 173.893 175.800 0.030 0.000 1.087 128 F CA -2.277 55.743 58.000 0.035 0.000 1.250 128 F CB 0.625 39.651 39.000 0.044 0.000 1.110 128 F HN -0.131 nan 8.300 nan 0.000 0.570 129 P HA 0.145 nan 4.420 nan 0.000 0.281 129 P C -1.191 176.151 177.300 0.070 0.000 1.252 129 P CA -0.416 62.626 63.100 -0.098 0.000 0.778 129 P CB 1.283 32.858 31.700 -0.209 0.000 0.895 130 A N 4.063 126.943 122.820 0.099 0.000 3.048 130 A HA 0.239 4.556 4.320 -0.005 0.000 0.264 130 A C 0.363 177.978 177.584 0.052 0.000 1.796 130 A CA -0.288 51.812 52.037 0.104 0.000 1.445 130 A CB -1.040 17.997 19.000 0.063 0.000 1.074 130 A HN 0.478 nan 8.150 nan 0.000 0.621 131 V N 1.602 121.550 119.914 0.056 0.000 2.617 131 V HA 0.699 4.816 4.120 -0.005 0.000 0.298 131 V C 0.632 176.758 176.094 0.053 0.000 1.048 131 V CA -0.176 62.144 62.300 0.032 0.000 0.964 131 V CB 1.407 33.230 31.823 -0.000 0.000 1.004 131 V HN 0.881 nan 8.190 nan 0.000 0.466 132 A N 4.116 126.964 122.820 0.047 0.000 2.322 132 A HA 0.421 4.738 4.320 -0.005 0.000 0.269 132 A C 0.000 177.632 177.584 0.079 0.000 1.094 132 A CA -0.295 51.775 52.037 0.053 0.000 0.807 132 A CB 0.243 19.266 19.000 0.038 0.000 1.047 132 A HN 1.034 nan 8.150 nan 0.000 0.487 133 D N 0.266 120.714 120.400 0.080 0.000 2.424 133 D HA 0.102 4.739 4.640 -0.005 0.000 0.244 133 D C 0.669 177.043 176.300 0.122 0.000 1.134 133 D CA 0.060 54.123 54.000 0.105 0.000 0.881 133 D CB 0.162 41.013 40.800 0.086 0.000 1.191 133 D HN 0.411 nan 8.370 nan 0.000 0.445 134 F N 2.891 122.850 119.950 0.015 0.000 2.146 134 F HA -0.075 4.453 4.527 0.001 0.000 0.298 134 F C 1.839 177.645 175.800 0.009 0.000 1.096 134 F CA 1.235 59.240 58.000 0.009 0.000 1.275 134 F CB 0.143 39.147 39.000 0.006 0.000 1.008 134 F HN 0.526 nan 8.300 nan 0.000 0.480 135 E N -0.400 119.784 120.200 -0.025 0.000 2.051 135 E HA -0.238 4.109 4.350 -0.005 0.000 0.192 135 E C 2.338 178.854 176.600 -0.140 0.000 0.991 135 E CA 1.608 57.936 56.400 -0.120 0.000 0.799 135 E CB -0.470 29.233 29.700 0.005 0.000 0.748 135 E HN 0.452 nan 8.360 nan 0.000 0.449 136 C N 0.277 119.537 119.300 -0.067 0.000 2.432 136 C HA -0.101 4.355 4.460 -0.005 0.000 0.277 136 C C 2.882 177.820 174.990 -0.085 0.000 1.249 136 C CA 1.057 60.043 59.018 -0.053 0.000 1.725 136 C CB -0.904 26.834 27.740 -0.003 0.000 2.028 136 C HN 0.507 nan 8.230 nan 0.000 0.477 137 T N 0.397 114.890 114.554 -0.102 0.000 2.746 137 T HA -0.165 4.182 4.350 -0.005 0.000 0.267 137 T C 1.814 176.407 174.700 -0.178 0.000 1.039 137 T CA 2.159 64.194 62.100 -0.110 0.000 1.142 137 T CB -0.429 68.395 68.868 -0.074 0.000 0.866 137 T HN 0.594 nan 8.240 nan 0.000 0.444 138 T N 1.810 116.173 114.554 -0.319 0.000 2.737 138 T HA -0.009 4.338 4.350 -0.005 0.000 0.265 138 T C 2.389 176.975 174.700 -0.190 0.000 1.038 138 T CA 1.169 63.068 62.100 -0.335 0.000 1.144 138 T CB -0.556 67.988 68.868 -0.539 0.000 0.866 138 T HN 0.422 nan 8.240 nan 0.000 0.434 139 A N 1.149 123.875 122.820 -0.158 0.000 1.908 139 A HA -0.047 4.270 4.320 -0.005 0.000 0.218 139 A C 2.299 179.833 177.584 -0.083 0.000 1.181 139 A CA 1.363 53.339 52.037 -0.102 0.000 0.627 139 A CB -0.906 18.046 19.000 -0.080 0.000 0.818 139 A HN 0.480 nan 8.150 nan 0.000 0.445 140 L N -0.804 120.371 121.223 -0.080 0.000 2.017 140 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 140 L C 2.564 179.395 176.870 -0.064 0.000 1.073 140 L CA 1.145 55.947 54.840 -0.063 0.000 0.745 140 L CB -0.558 41.472 42.059 -0.049 0.000 0.894 140 L HN 0.252 nan 8.230 nan 0.000 0.432 141 V N -0.205 119.666 119.914 -0.072 0.000 2.295 141 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 141 V C 2.357 178.414 176.094 -0.063 0.000 1.049 141 V CA 1.878 64.140 62.300 -0.064 0.000 1.024 141 V CB -0.443 31.340 31.823 -0.066 0.000 0.648 141 V HN 0.439 nan 8.190 nan 0.000 0.447 142 E N -0.051 120.106 120.200 -0.071 0.000 2.153 142 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 142 E C 2.270 178.835 176.600 -0.058 0.000 0.988 142 E CA 1.235 57.599 56.400 -0.061 0.000 0.811 142 E CB -0.302 29.360 29.700 -0.064 0.000 0.746 142 E HN 0.617 nan 8.360 nan 0.000 0.466 143 A N 1.241 124.023 122.820 -0.064 0.000 1.873 143 A HA -0.067 4.250 4.320 -0.005 0.000 0.215 143 A C 2.366 179.903 177.584 -0.078 0.000 1.186 143 A CA 1.537 53.533 52.037 -0.067 0.000 0.616 143 A CB -0.599 18.360 19.000 -0.068 0.000 0.823 143 A HN 0.297 nan 8.150 nan 0.000 0.442 144 A N -0.230 122.543 122.820 -0.078 0.000 1.902 144 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 144 A C 2.137 179.681 177.584 -0.067 0.000 1.181 144 A CA 1.952 53.937 52.037 -0.088 0.000 0.623 144 A CB -0.449 18.510 19.000 -0.068 0.000 0.818 144 A HN 0.542 nan 8.150 nan 0.000 0.443 145 K N 0.302 120.670 120.400 -0.053 0.000 2.097 145 K HA -0.151 4.166 4.320 -0.005 0.000 0.206 145 K C 2.228 178.807 176.600 -0.036 0.000 1.049 145 K CA 1.766 58.030 56.287 -0.039 0.000 0.933 145 K CB -0.181 32.297 32.500 -0.036 0.000 0.717 145 K HN 0.587 nan 8.250 nan 0.000 0.442 146 S N 0.695 116.369 115.700 -0.043 0.000 2.453 146 S HA -0.095 4.371 4.470 -0.005 0.000 0.231 146 S C 1.861 176.438 174.600 -0.038 0.000 1.005 146 S CA 0.802 58.980 58.200 -0.037 0.000 0.949 146 S CB -0.497 62.680 63.200 -0.039 0.000 0.774 146 S HN 0.515 nan 8.310 nan 0.000 0.510 147 I N -2.558 117.979 120.570 -0.055 0.000 3.860 147 I HA 0.563 4.730 4.170 -0.005 0.000 0.319 147 I C 1.403 177.513 176.117 -0.012 0.000 1.279 147 I CA 0.368 61.636 61.300 -0.053 0.000 1.220 147 I CB -0.102 37.827 38.000 -0.119 0.000 1.027 147 I HN 0.328 nan 8.210 nan 0.000 0.428 148 G N 1.405 110.200 108.800 -0.008 0.000 2.131 148 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.223 148 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.223 148 G C 0.443 175.381 174.900 0.063 0.000 0.990 148 G CA -0.095 45.019 45.100 0.023 0.000 0.671 148 G HN 0.936 nan 8.290 nan 0.000 0.521 149 A N 0.095 122.960 122.820 0.075 0.000 2.466 149 A HA 0.616 4.933 4.320 -0.005 0.000 0.238 149 A C 1.024 178.641 177.584 0.056 0.000 1.074 149 A CA 1.365 53.506 52.037 0.174 0.000 0.774 149 A CB 0.332 19.406 19.000 0.122 0.000 1.015 149 A HN 1.814 nan 8.150 nan 0.000 0.498 150 T N 1.343 115.922 114.554 0.041 0.000 2.729 150 T HA 0.535 4.882 4.350 -0.005 0.000 0.296 150 T C -0.032 174.588 174.700 -0.132 0.000 0.928 150 T CA -0.027 62.041 62.100 -0.053 0.000 1.045 150 T CB -0.245 68.598 68.868 -0.041 0.000 0.902 150 T HN 0.642 nan 8.240 nan 0.000 0.500 151 T N 4.869 119.270 114.554 -0.254 0.000 2.887 151 T HA 0.534 4.881 4.350 -0.005 0.000 0.288 151 T C -1.169 173.216 174.700 -0.525 0.000 1.021 151 T CA -0.674 61.273 62.100 -0.255 0.000 1.000 151 T CB 1.057 69.860 68.868 -0.108 0.000 1.034 151 T HN 0.778 nan 8.240 nan 0.000 0.467 152 H N -0.475 118.598 119.070 0.004 0.000 2.572 152 H HA 0.683 5.236 4.556 -0.006 0.000 0.359 152 H C -0.936 174.397 175.328 0.009 0.000 1.134 152 H CA -0.793 55.262 56.048 0.013 0.000 1.187 152 H CB 1.428 31.187 29.762 -0.005 0.000 1.597 152 H HN 0.295 nan 8.280 nan 0.000 0.524 153 V N 2.522 122.507 119.914 0.120 0.000 2.407 153 V HA 0.810 4.927 4.120 -0.005 0.000 0.291 153 V C 0.395 176.533 176.094 0.073 0.000 1.018 153 V CA 0.018 62.360 62.300 0.070 0.000 0.842 153 V CB 1.048 32.896 31.823 0.041 0.000 0.996 153 V HN 1.096 nan 8.190 nan 0.000 0.426 154 G N 3.243 112.074 108.800 0.051 0.000 2.435 154 G HA2 0.477 4.434 3.960 -0.005 0.000 0.296 154 G HA3 0.477 4.434 3.960 -0.005 0.000 0.296 154 G C -1.377 173.527 174.900 0.006 0.000 1.240 154 G CA -0.447 44.674 45.100 0.035 0.000 0.872 154 G HN 0.448 nan 8.290 nan 0.000 0.480 155 V N 0.553 120.461 119.914 -0.011 0.000 2.607 155 V HA 0.636 4.753 4.120 -0.005 0.000 0.289 155 V C 0.288 176.333 176.094 -0.082 0.000 1.053 155 V CA -0.040 62.232 62.300 -0.046 0.000 0.996 155 V CB 1.377 33.169 31.823 -0.052 0.000 0.995 155 V HN 0.729 nan 8.190 nan 0.000 0.476 156 T N 3.322 117.812 114.554 -0.107 0.000 2.841 156 T HA 0.647 4.994 4.350 -0.005 0.000 0.283 156 T C -0.146 174.430 174.700 -0.208 0.000 1.000 156 T CA -0.254 61.763 62.100 -0.139 0.000 0.977 156 T CB 1.587 70.407 68.868 -0.080 0.000 0.979 156 T HN 0.941 nan 8.240 nan 0.000 0.446 157 A N 2.343 124.977 122.820 -0.311 0.000 2.320 157 A HA 0.647 4.964 4.320 -0.005 0.000 0.287 157 A C 0.318 177.839 177.584 -0.105 0.000 1.181 157 A CA -0.432 51.384 52.037 -0.368 0.000 0.831 157 A CB 0.480 19.063 19.000 -0.695 0.000 1.102 157 A HN 0.633 nan 8.150 nan 0.000 0.513 158 S N 1.904 117.565 115.700 -0.065 0.000 2.594 158 S HA 0.527 4.994 4.470 -0.005 0.000 0.322 158 S C -0.206 174.419 174.600 0.042 0.000 1.085 158 S CA -0.336 57.868 58.200 0.007 0.000 1.116 158 S CB 0.418 63.611 63.200 -0.012 0.000 0.979 158 S HN 1.005 nan 8.310 nan 0.000 0.465 159 S N 3.156 118.888 115.700 0.053 0.000 2.509 159 S HA 0.386 4.853 4.470 -0.005 0.000 0.297 159 S C 0.359 174.956 174.600 -0.005 0.000 1.118 159 S CA -0.581 57.632 58.200 0.021 0.000 1.074 159 S CB 1.236 64.392 63.200 -0.073 0.000 1.038 159 S HN 0.701 nan 8.310 nan 0.000 0.498 160 D N 1.796 122.196 120.400 -0.000 0.000 2.363 160 D HA 0.125 4.762 4.640 -0.005 0.000 0.220 160 D C 0.659 176.946 176.300 -0.020 0.000 0.994 160 D CA 0.751 54.752 54.000 0.001 0.000 0.890 160 D CB 0.215 41.030 40.800 0.025 0.000 0.906 160 D HN 0.707 nan 8.370 nan 0.000 0.530 161 T N -3.943 110.567 114.554 -0.074 0.000 2.907 161 T HA 0.282 4.629 4.350 -0.005 0.000 0.292 161 T C 0.513 175.151 174.700 -0.103 0.000 1.043 161 T CA -0.883 61.182 62.100 -0.059 0.000 1.003 161 T CB 1.259 70.079 68.868 -0.080 0.000 1.084 161 T HN -0.136 nan 8.240 nan 0.000 0.483 162 F N 0.185 119.994 119.950 -0.235 0.000 2.335 162 F HA 0.197 4.721 4.527 -0.005 0.000 0.296 162 F C 1.091 176.564 175.800 -0.545 0.000 1.091 162 F CA 0.707 58.452 58.000 -0.424 0.000 1.399 162 F CB -0.135 38.533 39.000 -0.554 0.000 1.067 162 F HN 0.703 nan 8.300 nan 0.000 0.520 163 Y N 0.669 120.913 120.300 -0.092 0.000 2.304 163 Y HA 0.126 4.673 4.550 -0.005 0.000 0.265 163 Y C -0.392 175.322 175.900 -0.309 0.000 1.074 163 Y CA 0.506 58.502 58.100 -0.173 0.000 1.102 163 Y CB -1.908 36.546 38.460 -0.010 0.000 1.037 163 Y HN -0.202 nan 8.280 nan 0.000 0.484 164 P HA -0.101 nan 4.420 nan 0.000 0.217 164 P C 1.445 178.457 177.300 -0.481 0.000 1.150 164 P CA 2.158 65.103 63.100 -0.259 0.000 0.832 164 P CB -0.226 31.375 31.700 -0.165 0.000 0.787 165 G N -0.028 108.393 108.800 -0.632 0.000 2.534 165 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.217 165 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.217 165 G C 1.263 175.787 174.900 -0.626 0.000 1.128 165 G CA 0.236 44.779 45.100 -0.927 0.000 0.784 165 G HN 0.381 nan 8.290 nan 0.000 0.542 166 Q N -0.294 119.066 119.800 -0.733 0.000 2.189 166 Q HA 0.223 4.559 4.340 -0.005 0.000 0.221 166 Q C -0.141 175.527 176.000 -0.554 0.000 0.848 166 Q CA -0.334 54.777 55.803 -1.153 0.000 1.007 166 Q CB 0.448 28.406 28.738 -1.300 0.000 1.116 166 Q HN 0.502 nan 8.270 nan 0.000 0.481 167 E N 1.791 121.783 120.200 -0.348 0.000 2.199 167 E HA -0.242 4.105 4.350 -0.005 0.000 0.208 167 E C -0.836 175.568 176.600 -0.327 0.000 1.310 167 E CA 0.289 56.514 56.400 -0.292 0.000 0.709 167 E CB -0.378 29.305 29.700 -0.029 0.000 1.127 167 E HN 0.365 nan 8.360 nan 0.000 0.354 168 R N 0.065 120.359 120.500 -0.343 0.000 2.297 168 R HA 0.212 4.549 4.340 -0.005 0.000 0.308 168 R C 0.284 176.442 176.300 -0.236 0.000 1.029 168 R CA -0.133 55.864 56.100 -0.171 0.000 0.929 168 R CB 0.530 30.799 30.300 -0.051 0.000 1.046 168 R HN 0.199 nan 8.270 nan 0.000 0.461 169 Y N -0.073 120.252 120.300 0.042 0.000 2.430 169 Y HA 0.000 4.547 4.550 -0.005 0.000 0.248 169 Y C 0.719 176.637 175.900 0.031 0.000 1.108 169 Y CA -0.310 57.809 58.100 0.031 0.000 1.264 169 Y CB 0.502 38.974 38.460 0.019 0.000 1.172 169 Y HN 0.572 nan 8.280 nan 0.000 0.520 170 D N 1.252 121.759 120.400 0.179 0.000 2.885 170 D HA 0.024 4.661 4.640 -0.005 0.000 0.234 170 D C 0.175 176.522 176.300 0.078 0.000 1.129 170 D CA 0.247 54.321 54.000 0.124 0.000 0.991 170 D CB -0.708 40.166 40.800 0.125 0.000 1.137 170 D HN 0.235 nan 8.370 nan 0.000 0.459 171 T N -4.150 110.427 114.554 0.038 0.000 2.858 171 T HA 0.242 4.589 4.350 -0.005 0.000 0.285 171 T C 0.919 175.623 174.700 0.007 0.000 1.052 171 T CA -0.987 61.087 62.100 -0.042 0.000 1.009 171 T CB 0.911 69.734 68.868 -0.076 0.000 1.241 171 T HN 0.091 nan 8.240 nan 0.000 0.542 172 Y N 1.426 121.657 120.300 -0.116 0.000 2.081 172 Y HA -0.212 4.335 4.550 -0.005 0.000 0.280 172 Y C 2.774 178.653 175.900 -0.034 0.000 1.163 172 Y CA 2.680 60.737 58.100 -0.071 0.000 1.135 172 Y CB -0.319 38.090 38.460 -0.085 0.000 0.970 172 Y HN 0.758 nan 8.280 nan 0.000 0.498 173 S N -1.174 114.435 115.700 -0.151 0.000 2.406 173 S HA 0.124 4.591 4.470 -0.005 0.000 0.224 173 S C 1.855 176.393 174.600 -0.103 0.000 1.030 173 S CA 0.659 58.738 58.200 -0.201 0.000 0.958 173 S CB -0.490 62.688 63.200 -0.037 0.000 0.811 173 S HN 0.999 nan 8.310 nan 0.000 0.489 174 G N 2.244 111.033 108.800 -0.019 0.000 2.148 174 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.254 174 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.254 174 G C 0.027 175.032 174.900 0.174 0.000 0.981 174 G CA 0.389 45.529 45.100 0.068 0.000 0.670 174 G HN 1.006 nan 8.290 nan 0.000 0.528 175 R N -1.582 118.997 120.500 0.131 0.000 2.867 175 R HA 0.840 5.177 4.340 -0.005 0.000 0.268 175 R C -1.340 175.016 176.300 0.093 0.000 1.014 175 R CA -0.980 55.234 56.100 0.190 0.000 0.946 175 R CB 2.062 32.431 30.300 0.113 0.000 1.208 175 R HN 0.278 nan 8.270 nan 0.000 0.477 176 V N 1.730 121.723 119.914 0.132 0.000 2.656 176 V HA 0.260 4.377 4.120 -0.005 0.000 0.307 176 V C 0.004 176.173 176.094 0.125 0.000 1.051 176 V CA -1.029 61.286 62.300 0.024 0.000 0.893 176 V CB 1.955 33.679 31.823 -0.165 0.000 0.999 176 V HN 0.647 nan 8.190 nan 0.000 0.426 177 V N 5.545 125.545 119.914 0.143 0.000 2.901 177 V HA 0.058 4.175 4.120 -0.005 0.000 0.307 177 V C 1.830 178.035 176.094 0.184 0.000 1.084 177 V CA 0.841 63.242 62.300 0.169 0.000 1.184 177 V CB 0.927 32.873 31.823 0.205 0.000 0.941 177 V HN 0.969 nan 8.190 nan 0.000 0.493 178 R N 3.154 123.736 120.500 0.136 0.000 2.133 178 R HA -0.290 4.047 4.340 -0.005 0.000 0.245 178 R C 2.060 178.410 176.300 0.084 0.000 1.137 178 R CA 2.874 59.035 56.100 0.101 0.000 0.947 178 R CB -0.687 29.659 30.300 0.077 0.000 0.865 178 R HN 1.004 nan 8.270 nan 0.000 0.437 179 H N -1.127 117.933 119.070 -0.016 0.000 2.426 179 H HA -0.162 4.391 4.556 -0.006 0.000 0.298 179 H C 1.251 176.409 175.328 -0.283 0.000 1.107 179 H CA 2.393 58.343 56.048 -0.163 0.000 1.298 179 H CB -0.141 29.485 29.762 -0.227 0.000 1.377 179 H HN 0.317 nan 8.280 nan 0.000 0.519 180 F N -0.174 119.797 119.950 0.035 0.000 2.749 180 F HA 0.216 4.740 4.527 -0.005 0.000 0.300 180 F C 0.991 176.772 175.800 -0.033 0.000 1.103 180 F CA -0.229 57.764 58.000 -0.012 0.000 1.342 180 F CB 0.339 39.377 39.000 0.064 0.000 1.098 180 F HN -0.128 nan 8.300 nan 0.000 0.586 181 K N 0.381 120.856 120.400 0.125 0.000 2.416 181 K HA 0.274 4.591 4.320 -0.005 0.000 0.283 181 K C 1.146 177.759 176.600 0.022 0.000 1.037 181 K CA 0.957 57.315 56.287 0.118 0.000 0.995 181 K CB 0.239 32.808 32.500 0.115 0.000 0.938 181 K HN 0.334 nan 8.250 nan 0.000 0.475 182 G N 2.015 110.840 108.800 0.041 0.000 2.184 182 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.264 182 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.264 182 G C 0.873 175.680 174.900 -0.154 0.000 0.975 182 G CA 0.881 45.955 45.100 -0.044 0.000 0.642 182 G HN 0.730 nan 8.290 nan 0.000 0.536 183 S N -0.414 115.188 115.700 -0.165 0.000 2.368 183 S HA 0.008 4.475 4.470 -0.005 0.000 0.224 183 S C 2.307 176.572 174.600 -0.559 0.000 1.029 183 S CA 1.775 59.703 58.200 -0.453 0.000 0.988 183 S CB -0.343 62.767 63.200 -0.150 0.000 0.838 183 S HN 0.799 nan 8.310 nan 0.000 0.462 184 M N 1.637 121.208 119.600 -0.049 0.000 2.080 184 M HA -0.144 4.332 4.480 -0.005 0.000 0.260 184 M C 2.353 178.664 176.300 0.020 0.000 1.068 184 M CA 2.175 57.569 55.300 0.155 0.000 1.109 184 M CB -0.328 32.438 32.600 0.277 0.000 1.342 184 M HN 0.504 nan 8.290 nan 0.000 0.405 185 E N -0.164 120.017 120.200 -0.033 0.000 2.085 185 E HA -0.238 4.109 4.350 -0.005 0.000 0.194 185 E C 1.877 178.423 176.600 -0.089 0.000 0.994 185 E CA 1.497 57.874 56.400 -0.038 0.000 0.801 185 E CB -0.010 29.668 29.700 -0.037 0.000 0.743 185 E HN 0.543 nan 8.360 nan 0.000 0.453 186 E N -0.194 119.867 120.200 -0.231 0.000 2.051 186 E HA -0.204 4.143 4.350 -0.005 0.000 0.192 186 E C 1.880 178.416 176.600 -0.107 0.000 0.991 186 E CA 1.263 57.500 56.400 -0.272 0.000 0.799 186 E CB -0.370 29.012 29.700 -0.530 0.000 0.748 186 E HN 0.535 nan 8.360 nan 0.000 0.449 187 W N 1.361 122.657 121.300 -0.007 0.000 2.402 187 W HA -0.143 4.514 4.660 -0.006 0.000 0.286 187 W C 2.523 179.007 176.519 -0.057 0.000 1.221 187 W CA 0.133 57.450 57.345 -0.047 0.000 1.257 187 W CB -0.189 29.205 29.460 -0.108 0.000 1.120 187 W HN 0.149 nan 8.180 nan 0.000 0.551 188 Q N 0.391 120.283 119.800 0.154 0.000 2.079 188 Q HA -0.141 4.196 4.340 -0.005 0.000 0.200 188 Q C 2.507 178.545 176.000 0.064 0.000 0.974 188 Q CA 1.613 57.467 55.803 0.084 0.000 0.840 188 Q CB -0.530 28.244 28.738 0.059 0.000 0.898 188 Q HN 0.301 nan 8.270 nan 0.000 0.430 189 A N 0.345 123.193 122.820 0.047 0.000 2.067 189 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 189 A C 1.794 179.405 177.584 0.045 0.000 1.158 189 A CA 0.984 53.038 52.037 0.029 0.000 0.661 189 A CB -0.249 18.753 19.000 0.004 0.000 0.801 189 A HN 0.288 nan 8.150 nan 0.000 0.452 190 M N -1.326 118.325 119.600 0.085 0.000 2.495 190 M HA 0.187 4.664 4.480 -0.005 0.000 0.237 190 M C 1.299 177.647 176.300 0.080 0.000 1.131 190 M CA 0.733 56.092 55.300 0.100 0.000 1.032 190 M CB 0.369 33.077 32.600 0.180 0.000 1.513 190 M HN 0.591 nan 8.290 nan 0.000 0.488 191 G N 0.522 109.362 108.800 0.068 0.000 2.176 191 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.253 191 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.253 191 G C 0.100 175.024 174.900 0.041 0.000 0.979 191 G CA -0.158 44.974 45.100 0.053 0.000 0.641 191 G HN 0.307 nan 8.290 nan 0.000 0.530 192 V N 1.854 121.788 119.914 0.033 0.000 2.599 192 V HA 0.175 4.292 4.120 -0.005 0.000 0.300 192 V C 1.853 177.909 176.094 -0.064 0.000 1.034 192 V CA 1.239 63.515 62.300 -0.041 0.000 1.115 192 V CB 1.152 32.919 31.823 -0.094 0.000 0.934 192 V HN 0.404 nan 8.190 nan 0.000 0.485 193 M N 3.176 122.723 119.600 -0.088 0.000 2.287 193 M HA 0.107 4.583 4.480 -0.005 0.000 0.266 193 M C 0.681 176.900 176.300 -0.136 0.000 1.079 193 M CA 0.989 56.229 55.300 -0.101 0.000 1.146 193 M CB 0.023 32.571 32.600 -0.086 0.000 1.374 193 M HN 0.965 nan 8.290 nan 0.000 0.435 194 N N -1.601 116.995 118.700 -0.173 0.000 3.185 194 N HA 0.156 4.892 4.740 -0.005 0.000 0.238 194 N C -1.964 173.399 175.510 -0.245 0.000 1.451 194 N CA -0.691 52.260 53.050 -0.165 0.000 0.888 194 N CB 1.084 39.526 38.487 -0.074 0.000 1.413 194 N HN -0.006 nan 8.380 nan 0.000 0.511 195 Y N -0.394 119.867 120.300 -0.064 0.000 2.420 195 Y HA 0.484 5.031 4.550 -0.005 0.000 0.334 195 Y C 0.378 176.236 175.900 -0.069 0.000 1.094 195 Y CA -0.162 57.888 58.100 -0.084 0.000 1.126 195 Y CB 1.613 40.009 38.460 -0.106 0.000 1.217 195 Y HN 0.797 nan 8.280 nan 0.000 0.462 196 E N -0.070 120.202 120.200 0.120 0.000 2.394 196 E HA 0.423 4.770 4.350 -0.005 0.000 0.266 196 E C -1.052 175.579 176.600 0.050 0.000 1.065 196 E CA -0.775 55.666 56.400 0.068 0.000 0.885 196 E CB 1.039 30.764 29.700 0.041 0.000 1.659 196 E HN 0.509 nan 8.360 nan 0.000 0.462 197 M N -0.541 119.080 119.600 0.036 0.000 2.289 197 M HA 0.332 4.809 4.480 -0.005 0.000 0.335 197 M C -0.096 176.212 176.300 0.014 0.000 0.961 197 M CA 0.217 55.531 55.300 0.025 0.000 1.018 197 M CB 0.629 33.246 32.600 0.030 0.000 1.678 197 M HN 0.513 nan 8.290 nan 0.000 0.589 198 E N -0.427 119.779 120.200 0.009 0.000 2.536 198 E HA 0.064 4.411 4.350 -0.005 0.000 0.220 198 E C 1.815 178.407 176.600 -0.014 0.000 0.876 198 E CA 0.526 56.925 56.400 -0.001 0.000 1.190 198 E CB 0.432 30.133 29.700 0.002 0.000 1.191 198 E HN 0.304 nan 8.360 nan 0.000 0.557 199 S N 0.606 116.300 115.700 -0.010 0.000 2.428 199 S HA 0.019 4.486 4.470 -0.005 0.000 0.230 199 S C 2.171 176.758 174.600 -0.021 0.000 1.014 199 S CA 0.741 58.930 58.200 -0.018 0.000 0.957 199 S CB -0.081 63.112 63.200 -0.013 0.000 0.784 199 S HN 0.212 nan 8.310 nan 0.000 0.499 200 A N 1.807 124.620 122.820 -0.012 0.000 1.877 200 A HA -0.036 4.281 4.320 -0.005 0.000 0.216 200 A C 2.432 180.013 177.584 -0.005 0.000 1.186 200 A CA 2.159 54.196 52.037 0.001 0.000 0.620 200 A CB -1.676 17.332 19.000 0.014 0.000 0.822 200 A HN 0.561 nan 8.150 nan 0.000 0.443 201 T N -0.140 114.403 114.554 -0.020 0.000 2.737 201 T HA -0.098 4.249 4.350 -0.005 0.000 0.265 201 T C 1.863 176.471 174.700 -0.153 0.000 1.038 201 T CA 1.472 63.542 62.100 -0.052 0.000 1.144 201 T CB -0.343 68.507 68.868 -0.031 0.000 0.866 201 T HN 0.321 nan 8.240 nan 0.000 0.434 202 L N 0.823 121.965 121.223 -0.134 0.000 2.017 202 L HA 0.057 4.394 4.340 -0.005 0.000 0.208 202 L C 2.099 178.868 176.870 -0.169 0.000 1.073 202 L CA 1.637 56.363 54.840 -0.189 0.000 0.745 202 L CB -0.512 41.471 42.059 -0.127 0.000 0.894 202 L HN 0.241 nan 8.230 nan 0.000 0.432 203 L N -1.657 119.516 121.223 -0.084 0.000 2.095 203 L HA -0.120 4.217 4.340 -0.005 0.000 0.204 203 L C 2.333 179.195 176.870 -0.013 0.000 1.080 203 L CA 1.375 56.196 54.840 -0.031 0.000 0.759 203 L CB -1.100 40.963 42.059 0.008 0.000 0.914 203 L HN 0.232 nan 8.230 nan 0.000 0.439 204 T N 0.932 115.477 114.554 -0.016 0.000 2.674 204 T HA -0.233 4.114 4.350 -0.005 0.000 0.265 204 T C 1.885 176.493 174.700 -0.153 0.000 1.039 204 T CA 2.035 64.141 62.100 0.010 0.000 1.150 204 T CB -0.279 68.618 68.868 0.048 0.000 0.864 204 T HN 0.432 nan 8.240 nan 0.000 0.427 205 M N 0.340 119.718 119.600 -0.371 0.000 2.213 205 M HA -0.042 4.435 4.480 -0.005 0.000 0.263 205 M C 2.263 178.317 176.300 -0.410 0.000 1.062 205 M CA 1.560 56.428 55.300 -0.720 0.000 1.105 205 M CB -1.106 30.597 32.600 -1.495 0.000 1.385 205 M HN 0.203 nan 8.290 nan 0.000 0.417 206 C N 1.390 120.524 119.300 -0.277 0.000 2.489 206 C HA 0.150 4.607 4.460 -0.005 0.000 0.279 206 C C 3.274 178.244 174.990 -0.034 0.000 1.266 206 C CA 1.036 59.966 59.018 -0.146 0.000 1.707 206 C CB -1.199 26.478 27.740 -0.104 0.000 2.059 206 C HN 0.764 nan 8.230 nan 0.000 0.481 207 A N 1.014 123.848 122.820 0.023 0.000 2.070 207 A HA -0.124 4.193 4.320 -0.005 0.000 0.220 207 A C 2.120 179.789 177.584 0.143 0.000 1.159 207 A CA 2.061 54.179 52.037 0.136 0.000 0.656 207 A CB -0.570 18.580 19.000 0.250 0.000 0.800 207 A HN 0.729 nan 8.150 nan 0.000 0.453 208 S N -1.962 113.713 115.700 -0.041 0.000 2.556 208 S HA 0.162 4.629 4.470 -0.005 0.000 0.216 208 S C 0.924 175.486 174.600 -0.063 0.000 0.970 208 S CA 0.225 58.317 58.200 -0.180 0.000 0.912 208 S CB 0.082 62.995 63.200 -0.479 0.000 0.790 208 S HN 0.632 nan 8.310 nan 0.000 0.504 209 Q N 0.243 120.029 119.800 -0.023 0.000 2.086 209 Q HA 0.333 4.670 4.340 -0.005 0.000 0.220 209 Q C 0.636 176.654 176.000 0.030 0.000 0.792 209 Q CA 0.044 55.849 55.803 0.004 0.000 1.062 209 Q CB 1.056 29.786 28.738 -0.012 0.000 1.198 209 Q HN 0.627 nan 8.270 nan 0.000 0.466 210 G N 1.533 110.361 108.800 0.046 0.000 2.179 210 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.257 210 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.257 210 G C -0.063 174.877 174.900 0.068 0.000 1.010 210 G CA 0.327 45.462 45.100 0.058 0.000 0.736 210 G HN 0.267 nan 8.290 nan 0.000 0.513 211 L N -0.527 120.740 121.223 0.073 0.000 2.331 211 L HA 0.639 4.976 4.340 -0.005 0.000 0.275 211 L C 0.926 177.868 176.870 0.121 0.000 1.022 211 L CA -1.153 53.759 54.840 0.120 0.000 0.812 211 L CB 1.337 43.496 42.059 0.167 0.000 1.257 211 L HN 0.058 nan 8.230 nan 0.000 0.435 212 R N 1.890 122.476 120.500 0.144 0.000 2.254 212 R HA 0.754 5.090 4.340 -0.005 0.000 0.318 212 R C -0.681 175.717 176.300 0.163 0.000 1.031 212 R CA -0.455 55.717 56.100 0.120 0.000 0.905 212 R CB 1.474 31.824 30.300 0.082 0.000 1.050 212 R HN 0.710 nan 8.270 nan 0.000 0.456 213 A N 1.562 124.452 122.820 0.117 0.000 2.475 213 A HA 0.851 5.167 4.320 -0.005 0.000 0.301 213 A C -0.692 176.932 177.584 0.068 0.000 1.059 213 A CA -0.645 51.461 52.037 0.115 0.000 0.710 213 A CB 2.245 21.288 19.000 0.071 0.000 1.288 213 A HN 0.763 nan 8.150 nan 0.000 0.408 214 G N -0.340 108.496 108.800 0.060 0.000 2.694 214 G HA2 0.674 4.631 3.960 -0.005 0.000 0.290 214 G HA3 0.674 4.631 3.960 -0.005 0.000 0.290 214 G C -1.187 173.730 174.900 0.027 0.000 1.386 214 G CA -0.461 44.658 45.100 0.030 0.000 0.872 214 G HN 1.045 nan 8.290 nan 0.000 0.475 215 M N 0.714 120.323 119.600 0.014 0.000 2.421 215 M HA 0.708 5.185 4.480 -0.005 0.000 0.287 215 M C -1.989 174.315 176.300 0.006 0.000 1.183 215 M CA -0.859 54.449 55.300 0.012 0.000 0.916 215 M CB 2.449 35.055 32.600 0.010 0.000 1.701 215 M HN 0.730 nan 8.290 nan 0.000 0.470 216 V N 3.303 123.221 119.914 0.006 0.000 2.971 216 V HA 1.028 5.145 4.120 -0.005 0.000 0.309 216 V C -1.868 174.233 176.094 0.011 0.000 1.130 216 V CA 0.028 62.331 62.300 0.005 0.000 0.964 216 V CB 2.114 33.933 31.823 -0.007 0.000 1.029 216 V HN 1.114 nan 8.190 nan 0.000 0.427 217 A N 3.640 126.471 122.820 0.018 0.000 2.547 217 A HA 0.883 5.200 4.320 -0.005 0.000 0.297 217 A C -0.229 177.378 177.584 0.038 0.000 1.056 217 A CA -0.110 51.942 52.037 0.024 0.000 0.688 217 A CB 1.719 20.731 19.000 0.021 0.000 1.282 217 A HN 1.732 nan 8.150 nan 0.000 0.400 218 G N 0.051 108.876 108.800 0.042 0.000 2.395 218 G HA2 0.520 4.477 3.960 -0.005 0.000 0.283 218 G HA3 0.520 4.477 3.960 -0.005 0.000 0.283 218 G C -0.459 174.463 174.900 0.038 0.000 1.178 218 G CA -0.302 44.831 45.100 0.055 0.000 0.837 218 G HN 1.018 nan 8.290 nan 0.000 0.518 219 V N 3.800 123.735 119.914 0.035 0.000 2.368 219 V HA 0.140 4.257 4.120 -0.005 0.000 0.266 219 V C 1.277 177.378 176.094 0.013 0.000 1.045 219 V CA -0.229 62.081 62.300 0.017 0.000 0.899 219 V CB 0.606 32.431 31.823 0.003 0.000 1.006 219 V HN 0.771 nan 8.190 nan 0.000 0.470 220 I N 3.237 123.816 120.570 0.014 0.000 3.265 220 I HA 0.358 4.524 4.170 -0.005 0.000 0.282 220 I C 0.567 176.692 176.117 0.013 0.000 1.207 220 I CA 0.649 61.956 61.300 0.012 0.000 1.449 220 I CB 0.588 38.598 38.000 0.017 0.000 1.121 220 I HN 0.429 nan 8.210 nan 0.000 0.442 221 V N 1.208 121.131 119.914 0.015 0.000 3.078 221 V HA 0.546 4.662 4.120 -0.005 0.000 0.311 221 V C -1.719 174.380 176.094 0.008 0.000 1.138 221 V CA -0.603 61.707 62.300 0.017 0.000 1.007 221 V CB 2.320 34.162 31.823 0.032 0.000 1.045 221 V HN 0.397 nan 8.190 nan 0.000 0.432 222 N N 3.191 121.895 118.700 0.008 0.000 2.430 222 N HA 0.423 5.160 4.740 -0.005 0.000 0.290 222 N C 0.543 176.062 175.510 0.015 0.000 1.063 222 N CA -0.603 52.448 53.050 0.002 0.000 0.883 222 N CB 2.157 40.636 38.487 -0.013 0.000 1.465 222 N HN 0.599 nan 8.380 nan 0.000 0.493 223 R N 0.719 121.234 120.500 0.024 0.000 2.081 223 R HA -0.074 4.263 4.340 -0.005 0.000 0.235 223 R C 1.572 177.893 176.300 0.036 0.000 1.131 223 R CA 2.058 58.180 56.100 0.037 0.000 0.960 223 R CB -0.978 29.357 30.300 0.058 0.000 0.856 223 R HN 0.749 nan 8.270 nan 0.000 0.436 224 T N -1.578 112.995 114.554 0.031 0.000 2.951 224 T HA -0.048 4.299 4.350 -0.005 0.000 0.268 224 T C 1.148 175.862 174.700 0.023 0.000 1.073 224 T CA 0.464 62.582 62.100 0.030 0.000 1.134 224 T CB 0.144 69.029 68.868 0.029 0.000 0.884 224 T HN 0.155 nan 8.240 nan 0.000 0.479 225 Q N 0.697 120.507 119.800 0.018 0.000 2.260 225 Q HA 0.584 4.921 4.340 -0.005 0.000 0.238 225 Q C -0.911 175.099 176.000 0.017 0.000 0.948 225 Q CA -0.560 55.252 55.803 0.015 0.000 0.895 225 Q CB 1.095 29.837 28.738 0.008 0.000 1.218 225 Q HN 0.297 nan 8.270 nan 0.000 0.470 226 Q N 0.889 120.698 119.800 0.015 0.000 2.378 226 Q HA 0.236 4.573 4.340 -0.005 0.000 0.262 226 Q C -1.907 174.101 176.000 0.013 0.000 0.978 226 Q CA -0.224 55.588 55.803 0.015 0.000 0.918 226 Q CB 1.757 30.505 28.738 0.016 0.000 1.415 226 Q HN 0.523 nan 8.270 nan 0.000 0.409 227 E N 1.658 121.865 120.200 0.011 0.000 2.312 227 E HA 0.474 4.821 4.350 -0.005 0.000 0.259 227 E C -0.533 176.075 176.600 0.012 0.000 1.122 227 E CA -0.650 55.757 56.400 0.012 0.000 0.922 227 E CB 1.185 30.892 29.700 0.011 0.000 1.109 227 E HN 0.628 nan 8.360 nan 0.000 0.442 228 I N 2.408 122.986 120.570 0.013 0.000 2.371 228 I HA 0.254 4.421 4.170 -0.005 0.000 0.290 228 I C -2.099 174.024 176.117 0.010 0.000 1.028 228 I CA -1.722 59.586 61.300 0.014 0.000 1.345 228 I CB 0.747 38.759 38.000 0.019 0.000 1.407 228 I HN 0.397 nan 8.210 nan 0.000 0.501 229 P HA 0.511 nan 4.420 nan 0.000 0.296 229 P C -1.529 175.775 177.300 0.008 0.000 1.301 229 P CA -0.570 62.533 63.100 0.005 0.000 0.862 229 P CB 1.430 33.130 31.700 0.000 0.000 1.046 236 Q N 0.774 120.569 119.800 -0.009 0.000 2.124 236 Q HA -0.070 4.267 4.340 -0.005 0.000 0.202 236 Q C 1.858 177.858 176.000 0.000 0.000 0.977 236 Q CA 2.298 58.093 55.803 -0.013 0.000 0.850 236 Q CB 0.005 28.719 28.738 -0.041 0.000 0.901 236 Q HN 0.664 nan 8.270 nan 0.000 0.429 237 T N 0.230 114.782 114.554 -0.004 0.000 2.942 237 T HA -0.122 4.225 4.350 -0.005 0.000 0.265 237 T C 1.526 176.265 174.700 0.064 0.000 1.062 237 T CA 1.027 63.140 62.100 0.022 0.000 1.139 237 T CB -0.059 68.811 68.868 0.003 0.000 0.883 237 T HN 0.339 nan 8.240 nan 0.000 0.468 238 E N 0.981 121.202 120.200 0.035 0.000 2.038 238 E HA -0.129 4.218 4.350 -0.005 0.000 0.195 238 E C 2.291 178.911 176.600 0.034 0.000 1.000 238 E CA 1.189 57.605 56.400 0.027 0.000 0.803 238 E CB -0.148 29.556 29.700 0.007 0.000 0.750 238 E HN 0.268 nan 8.360 nan 0.000 0.448 239 S N -1.131 114.593 115.700 0.040 0.000 2.481 239 S HA -0.105 4.362 4.470 -0.005 0.000 0.231 239 S C 1.632 176.276 174.600 0.073 0.000 0.996 239 S CA 0.342 58.564 58.200 0.037 0.000 0.942 239 S CB -0.251 62.965 63.200 0.026 0.000 0.768 239 S HN 0.394 nan 8.310 nan 0.000 0.520 240 H N 0.290 119.351 119.070 -0.015 0.000 2.333 240 H HA 0.057 4.610 4.556 -0.005 0.000 0.302 240 H C 2.229 177.549 175.328 -0.013 0.000 1.075 240 H CA 1.254 57.294 56.048 -0.013 0.000 1.348 240 H CB -0.063 29.693 29.762 -0.010 0.000 1.393 240 H HN 0.479 nan 8.280 nan 0.000 0.509 241 A N 0.373 123.227 122.820 0.057 0.000 1.968 241 A HA -0.060 4.257 4.320 -0.005 0.000 0.217 241 A C 2.640 180.206 177.584 -0.030 0.000 1.169 241 A CA 1.061 53.096 52.037 -0.004 0.000 0.638 241 A CB -0.608 18.410 19.000 0.030 0.000 0.812 241 A HN 0.271 nan 8.150 nan 0.000 0.446 242 V N -0.074 119.830 119.914 -0.017 0.000 2.427 242 V HA -0.231 3.886 4.120 -0.005 0.000 0.248 242 V C 2.448 178.516 176.094 -0.045 0.000 1.051 242 V CA 2.294 64.577 62.300 -0.028 0.000 1.048 242 V CB -0.574 31.234 31.823 -0.024 0.000 0.666 242 V HN 0.565 nan 8.190 nan 0.000 0.456 243 K N -0.305 120.060 120.400 -0.059 0.000 2.147 243 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 243 K C 1.970 178.514 176.600 -0.092 0.000 1.049 243 K CA 1.346 57.589 56.287 -0.075 0.000 0.936 243 K CB -0.187 32.260 32.500 -0.089 0.000 0.722 243 K HN 0.415 nan 8.250 nan 0.000 0.446 244 I N -0.385 120.116 120.570 -0.116 0.000 2.286 244 I HA -0.234 3.933 4.170 -0.005 0.000 0.245 244 I C 2.171 178.247 176.117 -0.068 0.000 1.104 244 I CA 0.699 61.934 61.300 -0.108 0.000 1.397 244 I CB -0.134 37.791 38.000 -0.126 0.000 1.072 244 I HN 0.013 nan 8.210 nan 0.000 0.417 245 V N 0.328 120.211 119.914 -0.052 0.000 2.427 245 V HA -0.191 3.926 4.120 -0.005 0.000 0.248 245 V C 2.357 178.430 176.094 -0.035 0.000 1.051 245 V CA 1.672 63.950 62.300 -0.035 0.000 1.048 245 V CB 0.155 31.965 31.823 -0.021 0.000 0.666 245 V HN 0.209 nan 8.190 nan 0.000 0.456 246 V N 0.307 120.198 119.914 -0.038 0.000 2.358 246 V HA -0.187 3.930 4.120 -0.005 0.000 0.246 246 V C 2.547 178.619 176.094 -0.037 0.000 1.047 246 V CA 2.254 64.533 62.300 -0.034 0.000 1.035 246 V CB -0.636 31.166 31.823 -0.034 0.000 0.658 246 V HN 0.714 nan 8.190 nan 0.000 0.452 247 E N 0.884 121.057 120.200 -0.045 0.000 2.150 247 E HA -0.122 4.225 4.350 -0.005 0.000 0.193 247 E C 2.029 178.603 176.600 -0.044 0.000 0.985 247 E CA 1.541 57.914 56.400 -0.045 0.000 0.814 247 E CB -0.354 29.313 29.700 -0.055 0.000 0.752 247 E HN 0.505 nan 8.360 nan 0.000 0.466 248 A N 0.804 123.596 122.820 -0.046 0.000 1.897 248 A HA 0.104 4.421 4.320 -0.005 0.000 0.215 248 A C 2.457 180.017 177.584 -0.039 0.000 1.181 248 A CA 1.652 53.661 52.037 -0.045 0.000 0.620 248 A CB -0.976 17.997 19.000 -0.046 0.000 0.821 248 A HN 0.377 nan 8.150 nan 0.000 0.443 249 A N -0.302 122.497 122.820 -0.035 0.000 1.908 249 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 249 A C 2.257 179.822 177.584 -0.032 0.000 1.181 249 A CA 1.668 53.685 52.037 -0.033 0.000 0.627 249 A CB -0.587 18.395 19.000 -0.030 0.000 0.818 249 A HN 0.459 nan 8.150 nan 0.000 0.445 250 R N -0.381 120.101 120.500 -0.030 0.000 2.113 250 R HA -0.170 4.167 4.340 -0.005 0.000 0.244 250 R C 2.272 178.555 176.300 -0.027 0.000 1.142 250 R CA 2.055 58.138 56.100 -0.027 0.000 0.953 250 R CB -0.286 29.997 30.300 -0.027 0.000 0.860 250 R HN 0.584 nan 8.270 nan 0.000 0.438 251 R N -0.169 120.312 120.500 -0.031 0.000 2.235 251 R HA 0.007 4.344 4.340 -0.005 0.000 0.213 251 R C 1.788 178.071 176.300 -0.030 0.000 1.059 251 R CA 0.627 56.708 56.100 -0.031 0.000 0.997 251 R CB 0.070 30.347 30.300 -0.039 0.000 0.884 251 R HN 0.222 nan 8.270 nan 0.000 0.462 252 L N 0.429 121.634 121.223 -0.030 0.000 2.640 252 L HA 0.207 4.544 4.340 -0.005 0.000 0.230 252 L C 0.506 177.361 176.870 -0.026 0.000 1.123 252 L CA -0.228 54.596 54.840 -0.028 0.000 0.900 252 L CB 0.160 42.201 42.059 -0.031 0.000 1.146 252 L HN 0.049 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502