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 1i2n_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTAPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 D N 0.222 120.620 120.400 -0.004 0.000 2.348 3 D HA 0.379 5.018 4.640 -0.000 0.000 0.249 3 D C 0.768 177.063 176.300 -0.009 0.000 1.110 3 D CA -0.636 53.363 54.000 -0.002 0.000 0.967 3 D CB 1.584 42.387 40.800 0.006 0.000 1.139 3 D HN 0.464 nan 8.370 nan 0.000 0.466 4 K N 0.076 120.470 120.400 -0.011 0.000 2.063 4 K HA -0.055 4.264 4.320 -0.000 0.000 0.208 4 K C 1.892 178.476 176.600 -0.027 0.000 1.048 4 K CA 0.708 56.985 56.287 -0.017 0.000 0.928 4 K CB -0.544 31.941 32.500 -0.025 0.000 0.713 4 K HN 0.447 nan 8.250 nan 0.000 0.442 5 L N 0.347 121.553 121.223 -0.030 0.000 1.989 5 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 5 L C 1.797 178.649 176.870 -0.030 0.000 1.071 5 L CA 1.815 56.633 54.840 -0.036 0.000 0.749 5 L CB -0.511 41.536 42.059 -0.020 0.000 0.890 5 L HN 0.281 nan 8.230 nan 0.000 0.431 6 T N -1.388 113.153 114.554 -0.022 0.000 2.759 6 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 6 T C 2.051 176.708 174.700 -0.071 0.000 1.042 6 T CA 1.649 63.728 62.100 -0.034 0.000 1.140 6 T CB -0.169 68.685 68.868 -0.024 0.000 0.864 6 T HN 0.380 nan 8.240 nan 0.000 0.455 7 S N 0.629 116.289 115.700 -0.067 0.000 2.383 7 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 7 S C 1.972 176.476 174.600 -0.160 0.000 1.026 7 S CA 0.688 58.824 58.200 -0.106 0.000 0.981 7 S CB -0.419 62.760 63.200 -0.036 0.000 0.818 7 S HN 0.333 nan 8.310 nan 0.000 0.472 8 L N 2.211 123.395 121.223 -0.065 0.000 2.083 8 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 8 L C 2.277 179.106 176.870 -0.069 0.000 1.083 8 L CA 1.709 56.541 54.840 -0.014 0.000 0.752 8 L CB -0.602 41.447 42.059 -0.016 0.000 0.899 8 L HN 0.224 nan 8.230 nan 0.000 0.433 9 R N -0.793 119.652 120.500 -0.091 0.000 2.249 9 R HA -0.171 4.168 4.340 -0.000 0.000 0.230 9 R C 2.053 178.273 176.300 -0.133 0.000 1.121 9 R CA 1.339 57.392 56.100 -0.079 0.000 0.997 9 R CB -0.304 29.962 30.300 -0.056 0.000 0.867 9 R HN 0.632 nan 8.270 nan 0.000 0.465 10 Q N -0.963 118.659 119.800 -0.298 0.000 2.172 10 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 10 Q C 0.810 176.628 176.000 -0.304 0.000 0.964 10 Q CA 1.235 56.800 55.803 -0.396 0.000 0.855 10 Q CB 0.174 28.492 28.738 -0.700 0.000 0.918 10 Q HN 0.475 nan 8.270 nan 0.000 0.444 11 Y N -0.784 119.514 120.300 -0.002 0.000 2.535 11 Y HA 0.265 4.815 4.550 -0.000 0.000 0.266 11 Y C 0.618 176.521 175.900 0.005 0.000 1.088 11 Y CA 0.065 58.165 58.100 0.001 0.000 1.285 11 Y CB 0.721 39.172 38.460 -0.015 0.000 1.166 11 Y HN -0.216 nan 8.280 nan 0.000 0.525 12 T N 0.180 114.814 114.554 0.134 0.000 2.886 12 T HA 0.326 4.676 4.350 -0.000 0.000 0.292 12 T C -0.368 174.361 174.700 0.047 0.000 1.012 12 T CA -0.741 61.410 62.100 0.085 0.000 0.982 12 T CB 1.863 70.770 68.868 0.065 0.000 1.018 12 T HN -0.198 nan 8.240 nan 0.000 0.451 13 T N 2.741 117.328 114.554 0.054 0.000 2.779 13 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 13 T C 0.361 175.083 174.700 0.038 0.000 0.938 13 T CA -0.277 61.851 62.100 0.046 0.000 1.119 13 T CB 0.295 69.200 68.868 0.060 0.000 0.891 13 T HN 0.314 nan 8.240 nan 0.000 0.526 14 V N 5.250 125.179 119.914 0.024 0.000 2.498 14 V HA 0.337 4.457 4.120 -0.000 0.000 0.279 14 V C 0.199 176.310 176.094 0.030 0.000 1.048 14 V CA -0.399 61.910 62.300 0.015 0.000 0.967 14 V CB 1.345 33.167 31.823 -0.001 0.000 0.988 14 V HN 0.642 nan 8.190 nan 0.000 0.473 15 V N 3.980 123.913 119.914 0.031 0.000 2.604 15 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 15 V C 0.238 176.353 176.094 0.034 0.000 1.043 15 V CA -0.739 61.586 62.300 0.041 0.000 0.888 15 V CB 1.974 33.828 31.823 0.052 0.000 0.995 15 V HN 0.956 nan 8.190 nan 0.000 0.429 16 A N 2.189 125.036 122.820 0.044 0.000 2.274 16 A HA 0.597 4.916 4.320 -0.000 0.000 0.309 16 A C -0.350 177.261 177.584 0.044 0.000 1.226 16 A CA -0.274 51.790 52.037 0.045 0.000 0.853 16 A CB 0.440 19.490 19.000 0.084 0.000 1.146 16 A HN 0.797 nan 8.150 nan 0.000 0.518 17 D N 1.800 122.222 120.400 0.036 0.000 2.499 17 D HA 0.497 5.137 4.640 -0.000 0.000 0.225 17 D C -0.193 176.131 176.300 0.041 0.000 1.124 17 D CA 0.683 54.703 54.000 0.032 0.000 0.938 17 D CB 0.265 41.075 40.800 0.017 0.000 1.014 17 D HN 0.568 nan 8.370 nan 0.000 0.517 18 T N 0.017 114.602 114.554 0.051 0.000 2.774 18 T HA 0.483 4.833 4.350 -0.000 0.000 0.325 18 T C 0.431 175.175 174.700 0.072 0.000 1.753 18 T CA -0.284 61.851 62.100 0.058 0.000 1.024 18 T CB 0.636 69.542 68.868 0.063 0.000 1.628 18 T HN 0.060 nan 8.240 nan 0.000 0.497 19 G N 0.869 109.719 108.800 0.083 0.000 3.233 19 G HA2 0.258 4.218 3.960 -0.000 0.000 0.234 19 G HA3 0.258 4.218 3.960 -0.000 0.000 0.234 19 G C -0.068 174.949 174.900 0.196 0.000 1.137 19 G CA -0.020 45.161 45.100 0.135 0.000 0.763 19 G HN 0.690 nan 8.290 nan 0.000 0.549 20 D N 1.112 121.573 120.400 0.102 0.000 2.347 20 D HA 0.169 4.808 4.640 -0.000 0.000 0.235 20 D C 2.032 178.397 176.300 0.109 0.000 1.149 20 D CA -0.744 53.289 54.000 0.054 0.000 0.850 20 D CB 0.585 41.366 40.800 -0.032 0.000 1.061 20 D HN 0.200 nan 8.370 nan 0.000 0.487 21 I N 1.649 122.330 120.570 0.185 0.000 2.530 21 I HA -0.137 4.033 4.170 -0.000 0.000 0.257 21 I C 1.778 177.937 176.117 0.070 0.000 1.179 21 I CA 0.916 62.297 61.300 0.134 0.000 1.440 21 I CB -0.281 37.814 38.000 0.157 0.000 1.087 21 I HN 0.306 nan 8.210 nan 0.000 0.440 22 A N 1.662 124.508 122.820 0.044 0.000 1.978 22 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 22 A C 2.583 180.157 177.584 -0.015 0.000 1.170 22 A CA 1.894 53.932 52.037 0.003 0.000 0.636 22 A CB -0.849 18.143 19.000 -0.013 0.000 0.810 22 A HN 0.611 nan 8.150 nan 0.000 0.448 23 A N -0.915 121.927 122.820 0.036 0.000 1.968 23 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 23 A C 2.111 179.744 177.584 0.081 0.000 1.169 23 A CA 1.737 53.829 52.037 0.091 0.000 0.638 23 A CB -0.433 18.688 19.000 0.201 0.000 0.812 23 A HN 0.426 nan 8.150 nan 0.000 0.446 24 M N 0.240 119.881 119.600 0.069 0.000 2.080 24 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 24 M C 1.837 178.143 176.300 0.009 0.000 1.068 24 M CA 1.645 56.981 55.300 0.060 0.000 1.109 24 M CB -1.367 31.265 32.600 0.053 0.000 1.342 24 M HN 0.395 nan 8.290 nan 0.000 0.405 25 K N 0.153 120.536 120.400 -0.027 0.000 2.097 25 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 25 K C 2.153 178.676 176.600 -0.127 0.000 1.049 25 K CA 0.962 57.215 56.287 -0.057 0.000 0.933 25 K CB -0.246 32.224 32.500 -0.050 0.000 0.717 25 K HN 0.283 nan 8.250 nan 0.000 0.442 26 L N -0.558 120.514 121.223 -0.251 0.000 2.044 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 26 L C 1.676 178.214 176.870 -0.553 0.000 1.075 26 L CA 1.296 55.830 54.840 -0.510 0.000 0.747 26 L CB -0.168 41.346 42.059 -0.908 0.000 0.903 26 L HN 0.184 nan 8.230 nan 0.000 0.435 27 Y N -1.371 118.931 120.300 0.003 0.000 2.444 27 Y HA 0.172 4.721 4.550 -0.000 0.000 0.249 27 Y C 0.617 176.518 175.900 0.000 0.000 1.134 27 Y CA -0.923 57.177 58.100 0.000 0.000 1.261 27 Y CB -0.214 38.247 38.460 0.001 0.000 1.143 27 Y HN 0.102 nan 8.280 nan 0.000 0.523 28 Q N 1.127 120.981 119.800 0.090 0.000 2.431 28 Q HA -0.180 4.160 4.340 -0.000 0.000 0.344 28 Q C -2.420 173.625 176.000 0.074 0.000 1.384 28 Q CA -0.120 55.719 55.803 0.061 0.000 0.984 28 Q CB -1.227 27.532 28.738 0.035 0.000 1.204 28 Q HN 0.325 nan 8.270 nan 0.000 0.392 29 P HA -0.083 nan 4.420 nan 0.000 0.274 29 P C 0.164 177.492 177.300 0.048 0.000 1.246 29 P CA -0.058 63.083 63.100 0.069 0.000 0.795 29 P CB 0.889 32.635 31.700 0.076 0.000 1.006 30 Q N 0.095 119.919 119.800 0.041 0.000 2.062 30 Q HA -0.048 4.292 4.340 -0.000 0.000 0.196 30 Q C -0.050 175.969 176.000 0.031 0.000 0.967 30 Q CA 1.207 57.031 55.803 0.034 0.000 0.832 30 Q CB 0.243 29.004 28.738 0.038 0.000 0.899 30 Q HN 0.477 nan 8.270 nan 0.000 0.442 31 D N -1.398 119.024 120.400 0.036 0.000 2.497 31 D HA 0.625 5.265 4.640 -0.000 0.000 0.243 31 D C -1.388 174.932 176.300 0.032 0.000 1.039 31 D CA -0.391 53.625 54.000 0.027 0.000 1.052 31 D CB 1.801 42.622 40.800 0.034 0.000 1.344 31 D HN 0.224 nan 8.370 nan 0.000 0.553 32 A N 0.012 122.846 122.820 0.023 0.000 2.486 32 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 32 A C -0.605 176.994 177.584 0.024 0.000 1.048 32 A CA -0.651 51.405 52.037 0.032 0.000 0.696 32 A CB 1.579 20.602 19.000 0.037 0.000 1.278 32 A HN 0.487 nan 8.150 nan 0.000 0.405 33 T N -0.654 113.917 114.554 0.030 0.000 2.863 33 T HA 0.832 5.182 4.350 -0.000 0.000 0.285 33 T C -0.011 174.704 174.700 0.025 0.000 1.009 33 T CA -0.001 62.113 62.100 0.024 0.000 0.989 33 T CB 1.483 70.367 68.868 0.027 0.000 1.004 33 T HN 1.498 nan 8.240 nan 0.000 0.455 34 T N -0.995 113.567 114.554 0.014 0.000 2.888 34 T HA 0.925 5.274 4.350 -0.000 0.000 0.288 34 T C -0.503 174.173 174.700 -0.039 0.000 1.063 34 T CA -0.700 61.403 62.100 0.005 0.000 1.010 34 T CB 1.594 70.471 68.868 0.015 0.000 1.214 34 T HN 1.487 nan 8.240 nan 0.000 0.533 35 A N 0.333 123.105 122.820 -0.079 0.000 2.599 35 A HA 0.793 5.113 4.320 -0.000 0.000 0.290 35 A C -2.556 174.895 177.584 -0.222 0.000 1.101 35 A CA -1.537 50.358 52.037 -0.236 0.000 0.674 35 A CB 0.610 19.449 19.000 -0.269 0.000 1.277 35 A HN 0.531 nan 8.150 nan 0.000 0.419 36 P HA -0.209 nan 4.420 nan 0.000 0.215 36 P C 1.792 179.065 177.300 -0.045 0.000 1.157 36 P CA 2.891 65.886 63.100 -0.174 0.000 0.874 36 P CB 0.049 31.633 31.700 -0.192 0.000 0.790 37 S N -0.494 115.210 115.700 0.007 0.000 2.370 37 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 37 S C 1.965 176.604 174.600 0.066 0.000 1.033 37 S CA 1.359 59.620 58.200 0.101 0.000 1.011 37 S CB -1.771 61.557 63.200 0.214 0.000 0.852 37 S HN 0.079 nan 8.310 nan 0.000 0.457 38 L N 0.547 121.797 121.223 0.045 0.000 2.156 38 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 38 L C 2.515 179.413 176.870 0.046 0.000 1.095 38 L CA 0.622 55.489 54.840 0.046 0.000 0.770 38 L CB -0.615 41.469 42.059 0.042 0.000 0.914 38 L HN 0.285 nan 8.230 nan 0.000 0.439 39 I N -0.222 120.366 120.570 0.030 0.000 2.252 39 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 39 I C 2.515 178.665 176.117 0.055 0.000 1.102 39 I CA 1.284 62.611 61.300 0.045 0.000 1.385 39 I CB -0.830 37.177 38.000 0.011 0.000 1.064 39 I HN 0.250 nan 8.210 nan 0.000 0.414 40 L N 1.715 122.964 121.223 0.042 0.000 2.012 40 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 40 L C 2.198 179.094 176.870 0.045 0.000 1.073 40 L CA 1.924 56.791 54.840 0.045 0.000 0.748 40 L CB -0.943 41.145 42.059 0.048 0.000 0.891 40 L HN 0.224 nan 8.230 nan 0.000 0.431 41 N N 0.275 118.999 118.700 0.041 0.000 2.084 41 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 41 N C 1.844 177.356 175.510 0.003 0.000 1.030 41 N CA 1.634 54.698 53.050 0.023 0.000 0.849 41 N CB -0.692 37.809 38.487 0.023 0.000 1.012 41 N HN 0.506 nan 8.380 nan 0.000 0.423 42 A N 1.014 123.847 122.820 0.022 0.000 2.024 42 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 42 A C 2.273 179.898 177.584 0.068 0.000 1.164 42 A CA 1.764 53.801 52.037 0.001 0.000 0.643 42 A CB -0.697 18.411 19.000 0.181 0.000 0.806 42 A HN 0.334 nan 8.150 nan 0.000 0.451 43 A N -1.070 121.812 122.820 0.105 0.000 2.121 43 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 43 A C 1.983 179.604 177.584 0.063 0.000 1.154 43 A CA 1.363 53.469 52.037 0.114 0.000 0.679 43 A CB -0.265 18.782 19.000 0.079 0.000 0.795 43 A HN 0.544 nan 8.150 nan 0.000 0.458 44 Q N -0.236 119.574 119.800 0.016 0.000 2.269 44 Q HA 0.144 4.484 4.340 -0.000 0.000 0.201 44 Q C 0.491 176.470 176.000 -0.035 0.000 0.946 44 Q CA 0.220 56.021 55.803 -0.003 0.000 0.877 44 Q CB -0.291 28.441 28.738 -0.009 0.000 0.963 44 Q HN 0.691 nan 8.270 nan 0.000 0.472 45 I N 5.120 125.624 120.570 -0.109 0.000 2.742 45 I HA -0.110 4.060 4.170 -0.000 0.000 0.287 45 I C -0.970 175.105 176.117 -0.071 0.000 1.186 45 I CA -0.790 60.395 61.300 -0.193 0.000 1.417 45 I CB 0.224 37.883 38.000 -0.569 0.000 1.377 45 I HN -0.000 nan 8.210 nan 0.000 0.556 46 P HA -0.263 nan 4.420 nan 0.000 0.215 46 P C 1.067 178.403 177.300 0.061 0.000 1.163 46 P CA 1.751 64.860 63.100 0.014 0.000 0.894 46 P CB -0.039 31.663 31.700 0.002 0.000 0.791 47 E N -1.656 118.587 120.200 0.072 0.000 2.463 47 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 47 E C 1.152 177.930 176.600 0.298 0.000 1.045 47 E CA 0.669 57.157 56.400 0.148 0.000 0.872 47 E CB -0.774 29.011 29.700 0.142 0.000 0.797 47 E HN 0.237 nan 8.360 nan 0.000 0.538 48 Y N 0.567 120.868 120.300 0.001 0.000 2.466 48 Y HA 0.213 4.762 4.550 -0.000 0.000 0.272 48 Y C 2.048 177.948 175.900 -0.001 0.000 1.169 48 Y CA -0.408 57.691 58.100 -0.001 0.000 1.285 48 Y CB -0.018 38.442 38.460 0.000 0.000 1.078 48 Y HN 0.024 nan 8.280 nan 0.000 0.523 49 R N 1.306 121.895 120.500 0.148 0.000 2.105 49 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 49 R C 1.797 178.126 176.300 0.047 0.000 1.135 49 R CA 1.679 57.827 56.100 0.081 0.000 0.967 49 R CB -0.174 30.162 30.300 0.060 0.000 0.861 49 R HN 0.189 nan 8.270 nan 0.000 0.442 50 K N -0.032 120.390 120.400 0.038 0.000 2.147 50 K HA -0.105 4.214 4.320 -0.000 0.000 0.205 50 K C 1.999 178.587 176.600 -0.020 0.000 1.049 50 K CA 1.533 57.825 56.287 0.008 0.000 0.936 50 K CB -0.194 32.308 32.500 0.002 0.000 0.722 50 K HN 0.231 nan 8.250 nan 0.000 0.446 51 L N 0.660 121.853 121.223 -0.050 0.000 2.109 51 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 51 L C 2.339 179.177 176.870 -0.053 0.000 1.086 51 L CA 0.991 55.771 54.840 -0.099 0.000 0.760 51 L CB -0.447 41.485 42.059 -0.211 0.000 0.910 51 L HN 0.151 nan 8.230 nan 0.000 0.437 52 I N -0.070 120.493 120.570 -0.010 0.000 2.163 52 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 52 I C 2.179 178.306 176.117 0.017 0.000 1.081 52 I CA 1.234 62.540 61.300 0.010 0.000 1.353 52 I CB -0.473 37.547 38.000 0.033 0.000 1.054 52 I HN 0.247 nan 8.210 nan 0.000 0.407 53 D N 0.775 121.187 120.400 0.020 0.000 2.149 53 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 53 D C 1.796 178.116 176.300 0.033 0.000 0.990 53 D CA 1.362 55.378 54.000 0.027 0.000 0.839 53 D CB -0.508 40.306 40.800 0.023 0.000 0.948 53 D HN 0.371 nan 8.370 nan 0.000 0.460 54 D N 0.578 120.989 120.400 0.019 0.000 2.117 54 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 54 D C 1.955 178.291 176.300 0.061 0.000 0.987 54 D CA 1.261 55.277 54.000 0.026 0.000 0.829 54 D CB 0.166 40.955 40.800 -0.018 0.000 0.961 54 D HN 0.098 nan 8.370 nan 0.000 0.460 55 A N 0.407 123.245 122.820 0.029 0.000 1.873 55 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 55 A C 2.642 180.318 177.584 0.154 0.000 1.186 55 A CA 1.380 53.452 52.037 0.059 0.000 0.616 55 A CB -0.782 18.215 19.000 -0.005 0.000 0.823 55 A HN 0.204 nan 8.150 nan 0.000 0.442 56 V N -0.027 119.945 119.914 0.097 0.000 2.295 56 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 56 V C 3.069 179.218 176.094 0.092 0.000 1.049 56 V CA 1.994 64.346 62.300 0.086 0.000 1.024 56 V CB -1.281 30.573 31.823 0.052 0.000 0.648 56 V HN 0.617 nan 8.190 nan 0.000 0.447 57 A N -0.939 121.937 122.820 0.093 0.000 1.877 57 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 57 A C 1.979 179.624 177.584 0.102 0.000 1.186 57 A CA 2.066 54.150 52.037 0.077 0.000 0.620 57 A CB -0.984 18.059 19.000 0.072 0.000 0.822 57 A HN 0.745 nan 8.150 nan 0.000 0.443 58 W N 0.659 121.943 121.300 -0.026 0.000 2.358 58 W HA -0.110 4.549 4.660 -0.000 0.000 0.303 58 W C 2.404 178.906 176.519 -0.027 0.000 1.208 58 W CA 2.180 59.507 57.345 -0.029 0.000 1.274 58 W CB -0.158 29.279 29.460 -0.039 0.000 1.138 58 W HN 0.364 nan 8.180 nan 0.000 0.515 59 A N 0.653 123.566 122.820 0.156 0.000 1.877 59 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 59 A C 1.943 179.422 177.584 -0.175 0.000 1.186 59 A CA 2.068 54.082 52.037 -0.039 0.000 0.620 59 A CB -0.799 18.273 19.000 0.120 0.000 0.822 59 A HN 0.374 nan 8.150 nan 0.000 0.443 60 K N -0.664 119.682 120.400 -0.091 0.000 2.280 60 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 60 K C 1.921 178.434 176.600 -0.146 0.000 1.047 60 K CA 1.092 57.323 56.287 -0.093 0.000 0.942 60 K CB -0.037 32.437 32.500 -0.045 0.000 0.739 60 K HN 0.408 nan 8.250 nan 0.000 0.457 61 Q N 0.048 119.720 119.800 -0.214 0.000 2.432 61 Q HA -0.025 4.314 4.340 -0.000 0.000 0.205 61 Q C 1.598 177.399 176.000 -0.332 0.000 0.945 61 Q CA 0.826 56.486 55.803 -0.238 0.000 0.924 61 Q CB 0.546 29.148 28.738 -0.227 0.000 1.016 61 Q HN 0.319 nan 8.270 nan 0.000 0.503 62 Q N -0.290 119.232 119.800 -0.463 0.000 2.339 62 Q HA 0.086 4.426 4.340 -0.000 0.000 0.205 62 Q C 0.933 176.775 176.000 -0.263 0.000 0.925 62 Q CA 0.396 55.918 55.803 -0.468 0.000 0.898 62 Q CB 0.801 29.081 28.738 -0.763 0.000 1.013 62 Q HN 0.258 nan 8.270 nan 0.000 0.504 63 S N -0.929 114.649 115.700 -0.204 0.000 2.587 63 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 63 S C -0.382 174.162 174.600 -0.093 0.000 1.154 63 S CA -0.829 57.296 58.200 -0.125 0.000 0.824 63 S CB 0.767 63.906 63.200 -0.101 0.000 1.118 63 S HN 0.003 nan 8.310 nan 0.000 0.462 64 N N 0.699 119.360 118.700 -0.066 0.000 2.203 64 N HA 0.177 4.917 4.740 -0.000 0.000 0.207 64 N C -1.016 174.473 175.510 -0.035 0.000 1.130 64 N CA 0.066 53.087 53.050 -0.049 0.000 0.861 64 N CB 0.279 38.741 38.487 -0.041 0.000 1.005 64 N HN 0.758 nan 8.380 nan 0.000 0.507 65 D N 0.663 121.042 120.400 -0.035 0.000 2.317 65 D HA 0.150 4.790 4.640 -0.000 0.000 0.234 65 D C 1.268 177.557 176.300 -0.018 0.000 1.112 65 D CA -0.436 53.550 54.000 -0.023 0.000 0.840 65 D CB 1.265 42.053 40.800 -0.020 0.000 1.078 65 D HN -0.121 nan 8.370 nan 0.000 0.486 66 R N 3.334 123.828 120.500 -0.011 0.000 2.105 66 R HA -0.203 4.136 4.340 -0.000 0.000 0.239 66 R C 1.712 178.013 176.300 0.001 0.000 1.135 66 R CA 1.769 57.866 56.100 -0.005 0.000 0.967 66 R CB -0.111 30.188 30.300 -0.001 0.000 0.861 66 R HN 0.557 nan 8.270 nan 0.000 0.442 67 A N 0.572 123.393 122.820 0.001 0.000 1.865 67 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 67 A C 2.083 179.672 177.584 0.008 0.000 1.191 67 A CA 1.693 53.734 52.037 0.006 0.000 0.623 67 A CB -0.748 18.256 19.000 0.005 0.000 0.826 67 A HN 0.578 nan 8.150 nan 0.000 0.444 68 Q N -0.752 119.049 119.800 0.002 0.000 2.224 68 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 68 Q C 2.127 178.132 176.000 0.008 0.000 0.970 68 Q CA 1.449 57.254 55.803 0.003 0.000 0.865 68 Q CB -0.135 28.596 28.738 -0.010 0.000 0.922 68 Q HN 0.806 nan 8.270 nan 0.000 0.445 69 Q N 0.058 119.859 119.800 0.000 0.000 2.079 69 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 69 Q C 2.103 178.124 176.000 0.034 0.000 0.974 69 Q CA 1.331 57.139 55.803 0.007 0.000 0.840 69 Q CB -0.023 28.712 28.738 -0.005 0.000 0.898 69 Q HN 0.480 nan 8.270 nan 0.000 0.430 70 I N 0.112 120.699 120.570 0.028 0.000 2.286 70 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 70 I C 2.188 178.329 176.117 0.041 0.000 1.115 70 I CA 0.825 62.145 61.300 0.033 0.000 1.392 70 I CB -0.241 37.774 38.000 0.025 0.000 1.065 70 I HN 0.038 nan 8.210 nan 0.000 0.418 71 V N 0.626 120.564 119.914 0.041 0.000 2.307 71 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 71 V C 2.075 178.211 176.094 0.070 0.000 1.045 71 V CA 1.917 64.243 62.300 0.044 0.000 1.024 71 V CB -0.609 31.236 31.823 0.038 0.000 0.651 71 V HN 0.369 nan 8.190 nan 0.000 0.449 72 D N 0.402 120.865 120.400 0.105 0.000 2.144 72 D HA -0.113 4.526 4.640 -0.000 0.000 0.199 72 D C 2.208 178.644 176.300 0.227 0.000 0.984 72 D CA 1.626 55.757 54.000 0.218 0.000 0.834 72 D CB -0.273 40.672 40.800 0.243 0.000 0.955 72 D HN 0.431 nan 8.370 nan 0.000 0.465 73 A N 0.267 123.179 122.820 0.153 0.000 1.873 73 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 73 A C 2.387 180.001 177.584 0.049 0.000 1.186 73 A CA 2.040 54.147 52.037 0.117 0.000 0.616 73 A CB -0.895 18.154 19.000 0.083 0.000 0.823 73 A HN 0.198 nan 8.150 nan 0.000 0.442 74 T N 0.258 114.834 114.554 0.036 0.000 2.746 74 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 74 T C 1.513 176.200 174.700 -0.021 0.000 1.039 74 T CA 1.584 63.689 62.100 0.009 0.000 1.142 74 T CB -0.402 68.474 68.868 0.015 0.000 0.866 74 T HN 0.455 nan 8.240 nan 0.000 0.444 75 D N 0.729 121.118 120.400 -0.019 0.000 2.117 75 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 75 D C 2.183 178.389 176.300 -0.158 0.000 0.982 75 D CA 1.003 54.962 54.000 -0.067 0.000 0.828 75 D CB -0.238 40.537 40.800 -0.041 0.000 0.967 75 D HN 0.193 nan 8.370 nan 0.000 0.464 76 K N 0.618 120.916 120.400 -0.169 0.000 2.147 76 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 76 K C 1.911 178.354 176.600 -0.262 0.000 1.049 76 K CA 0.413 56.498 56.287 -0.336 0.000 0.936 76 K CB -0.462 31.817 32.500 -0.369 0.000 0.722 76 K HN 0.038 nan 8.250 nan 0.000 0.446 77 L N 0.266 121.402 121.223 -0.146 0.000 2.017 77 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 77 L C 2.063 178.854 176.870 -0.132 0.000 1.073 77 L CA 2.189 56.959 54.840 -0.116 0.000 0.745 77 L CB -1.108 40.920 42.059 -0.051 0.000 0.894 77 L HN 0.194 nan 8.230 nan 0.000 0.432 78 A N -1.045 121.705 122.820 -0.117 0.000 1.908 78 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 78 A C 2.266 179.761 177.584 -0.150 0.000 1.181 78 A CA 2.220 54.199 52.037 -0.097 0.000 0.627 78 A CB -1.170 17.784 19.000 -0.076 0.000 0.818 78 A HN 0.335 nan 8.150 nan 0.000 0.445 79 V N 0.745 120.479 119.914 -0.300 0.000 2.427 79 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 79 V C 2.250 178.130 176.094 -0.356 0.000 1.051 79 V CA 1.998 63.971 62.300 -0.546 0.000 1.048 79 V CB -0.966 30.356 31.823 -0.835 0.000 0.666 79 V HN 0.538 nan 8.190 nan 0.000 0.456 80 N N 0.317 118.839 118.700 -0.296 0.000 2.166 80 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 80 N C 1.732 177.122 175.510 -0.199 0.000 1.019 80 N CA 1.490 54.397 53.050 -0.239 0.000 0.856 80 N CB -0.303 38.047 38.487 -0.228 0.000 0.993 80 N HN 0.434 nan 8.380 nan 0.000 0.426 81 I N 0.239 120.699 120.570 -0.183 0.000 2.315 81 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 81 I C 2.318 178.398 176.117 -0.063 0.000 1.117 81 I CA 1.010 62.206 61.300 -0.173 0.000 1.404 81 I CB -0.516 37.428 38.000 -0.093 0.000 1.071 81 I HN 0.136 nan 8.210 nan 0.000 0.419 82 G N 0.995 109.799 108.800 0.008 0.000 2.422 82 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 82 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 82 G C 1.545 176.509 174.900 0.108 0.000 1.146 82 G CA 0.387 45.563 45.100 0.128 0.000 0.769 82 G HN 0.137 nan 8.290 nan 0.000 0.547 83 L N 0.730 121.990 121.223 0.062 0.000 2.046 83 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 83 L C 2.742 179.601 176.870 -0.018 0.000 1.077 83 L CA 1.277 56.133 54.840 0.026 0.000 0.747 83 L CB -0.593 41.441 42.059 -0.041 0.000 0.896 83 L HN 0.147 nan 8.230 nan 0.000 0.432 84 E N -0.506 119.658 120.200 -0.060 0.000 2.106 84 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 84 E C 2.392 178.982 176.600 -0.016 0.000 0.984 84 E CA 1.062 57.425 56.400 -0.062 0.000 0.806 84 E CB -0.147 29.473 29.700 -0.133 0.000 0.750 84 E HN 0.477 nan 8.360 nan 0.000 0.458 85 I N 0.746 121.316 120.570 0.000 0.000 2.252 85 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 85 I C 2.305 178.429 176.117 0.012 0.000 1.102 85 I CA 0.698 62.012 61.300 0.023 0.000 1.385 85 I CB -0.230 37.792 38.000 0.036 0.000 1.064 85 I HN 0.029 nan 8.210 nan 0.000 0.414 86 L N 0.572 121.798 121.223 0.005 0.000 2.353 86 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 86 L C 2.224 179.091 176.870 -0.006 0.000 1.133 86 L CA 1.160 55.995 54.840 -0.007 0.000 0.798 86 L CB -0.477 41.574 42.059 -0.014 0.000 0.922 86 L HN 0.224 nan 8.230 nan 0.000 0.445 87 K N -0.123 120.275 120.400 -0.003 0.000 2.366 87 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 87 K C 1.604 178.205 176.600 0.001 0.000 1.044 87 K CA 0.730 57.015 56.287 -0.004 0.000 0.973 87 K CB 0.216 32.712 32.500 -0.006 0.000 0.767 87 K HN 0.326 nan 8.250 nan 0.000 0.475 88 L N 0.404 121.630 121.223 0.006 0.000 2.731 88 L HA 0.149 4.489 4.340 -0.000 0.000 0.240 88 L C 0.166 177.043 176.870 0.013 0.000 1.120 88 L CA -0.367 54.479 54.840 0.010 0.000 0.913 88 L CB 0.940 43.010 42.059 0.018 0.000 1.213 88 L HN -0.106 nan 8.230 nan 0.000 0.515 89 V N -3.839 116.081 119.914 0.010 0.000 2.735 89 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 89 V C -2.090 174.005 176.094 0.001 0.000 1.061 89 V CA -1.375 60.932 62.300 0.011 0.000 0.913 89 V CB 1.866 33.698 31.823 0.015 0.000 1.005 89 V HN -0.143 nan 8.190 nan 0.000 0.428 90 P HA 0.196 nan 4.420 nan 0.000 0.235 90 P C 0.821 178.117 177.300 -0.006 0.000 1.177 90 P CA 1.030 64.129 63.100 -0.001 0.000 0.785 90 P CB 0.530 32.233 31.700 0.005 0.000 0.885 91 G N 0.509 109.307 108.800 -0.003 0.000 2.975 91 G HA2 0.311 4.271 3.960 -0.000 0.000 0.159 91 G HA3 0.311 4.271 3.960 -0.000 0.000 0.159 91 G C 0.018 174.894 174.900 -0.039 0.000 1.525 91 G CA -0.486 44.609 45.100 -0.009 0.000 1.075 91 G HN 0.033 nan 8.290 nan 0.000 0.574 92 R N -1.285 119.188 120.500 -0.045 0.000 2.758 92 R HA 0.603 4.943 4.340 -0.000 0.000 0.265 92 R C -1.339 174.914 176.300 -0.077 0.000 1.016 92 R CA -0.700 55.345 56.100 -0.093 0.000 1.040 92 R CB 1.978 32.201 30.300 -0.129 0.000 1.152 92 R HN 0.346 nan 8.270 nan 0.000 0.503 93 I N -0.196 120.300 120.570 -0.123 0.000 2.474 93 I HA 0.264 4.434 4.170 -0.000 0.000 0.294 93 I C -0.910 175.144 176.117 -0.104 0.000 1.005 93 I CA -0.092 61.154 61.300 -0.089 0.000 1.113 93 I CB 2.226 40.173 38.000 -0.087 0.000 1.289 93 I HN 0.414 nan 8.210 nan 0.000 0.436 94 S N 4.575 120.247 115.700 -0.046 0.000 2.442 94 S HA 0.638 5.108 4.470 -0.000 0.000 0.297 94 S C -0.538 174.055 174.600 -0.012 0.000 1.131 94 S CA -0.439 57.739 58.200 -0.037 0.000 1.092 94 S CB 0.901 64.097 63.200 -0.007 0.000 0.998 94 S HN 0.688 nan 8.310 nan 0.000 0.478 95 T N 2.777 117.329 114.554 -0.003 0.000 2.812 95 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 95 T C -0.395 174.303 174.700 -0.003 0.000 0.990 95 T CA -0.616 61.502 62.100 0.031 0.000 0.960 95 T CB 1.428 70.383 68.868 0.145 0.000 0.948 95 T HN 0.622 nan 8.240 nan 0.000 0.438 96 E N 2.655 122.829 120.200 -0.043 0.000 2.283 96 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 96 E C 0.258 176.823 176.600 -0.059 0.000 1.027 96 E CA -0.842 55.514 56.400 -0.073 0.000 0.843 96 E CB 0.782 30.382 29.700 -0.166 0.000 1.062 96 E HN 0.520 nan 8.360 nan 0.000 0.401 97 V N 1.871 121.759 119.914 -0.042 0.000 2.881 97 V HA 0.163 4.283 4.120 -0.000 0.000 0.303 97 V C 0.433 176.509 176.094 -0.030 0.000 1.070 97 V CA -0.921 61.362 62.300 -0.029 0.000 1.074 97 V CB 1.301 33.111 31.823 -0.022 0.000 1.012 97 V HN 0.769 nan 8.190 nan 0.000 0.482 98 D N 2.595 122.986 120.400 -0.015 0.000 2.570 98 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 98 D C 1.148 177.455 176.300 0.012 0.000 1.171 98 D CA 0.973 54.973 54.000 0.000 0.000 0.879 98 D CB 1.361 42.167 40.800 0.010 0.000 1.143 98 D HN 0.940 nan 8.370 nan 0.000 0.511 99 A N 5.309 128.150 122.820 0.036 0.000 2.121 99 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 99 A C 2.061 179.674 177.584 0.047 0.000 1.154 99 A CA 0.844 52.919 52.037 0.063 0.000 0.679 99 A CB -0.100 19.003 19.000 0.171 0.000 0.795 99 A HN 0.672 nan 8.150 nan 0.000 0.458 100 R N -0.528 120.005 120.500 0.056 0.000 2.285 100 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 100 R C 0.801 177.139 176.300 0.063 0.000 1.068 100 R CA 0.750 56.892 56.100 0.069 0.000 1.004 100 R CB -0.266 30.072 30.300 0.064 0.000 0.873 100 R HN 0.515 nan 8.270 nan 0.000 0.467 101 L N -0.287 120.954 121.223 0.029 0.000 2.628 101 L HA 0.152 4.492 4.340 -0.000 0.000 0.229 101 L C 1.438 178.293 176.870 -0.025 0.000 1.137 101 L CA -0.053 54.800 54.840 0.020 0.000 0.909 101 L CB 0.274 42.339 42.059 0.010 0.000 1.137 101 L HN 0.029 nan 8.230 nan 0.000 0.470 102 S N -0.064 115.575 115.700 -0.103 0.000 2.420 102 S HA -0.178 4.292 4.470 -0.000 0.000 0.237 102 S C 1.105 175.466 174.600 -0.399 0.000 1.023 102 S CA 1.595 59.615 58.200 -0.300 0.000 0.991 102 S CB -0.264 62.639 63.200 -0.495 0.000 0.792 102 S HN 0.480 nan 8.310 nan 0.000 0.488 103 Y N 0.460 120.779 120.300 0.032 0.000 2.607 103 Y HA 0.398 4.947 4.550 -0.000 0.000 0.266 103 Y C 0.201 176.120 175.900 0.032 0.000 1.178 103 Y CA -0.867 57.256 58.100 0.038 0.000 1.226 103 Y CB 0.400 38.886 38.460 0.044 0.000 1.144 103 Y HN 0.036 nan 8.280 nan 0.000 0.528 104 D N -0.499 119.963 120.400 0.104 0.000 2.440 104 D HA 0.163 4.803 4.640 -0.000 0.000 0.252 104 D C 0.713 177.028 176.300 0.024 0.000 1.180 104 D CA 0.040 54.083 54.000 0.072 0.000 0.894 104 D CB 1.473 42.312 40.800 0.065 0.000 1.111 104 D HN 0.052 nan 8.370 nan 0.000 0.544 105 T N 2.305 116.869 114.554 0.017 0.000 2.684 105 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 105 T C 1.548 176.238 174.700 -0.016 0.000 1.036 105 T CA 0.979 63.068 62.100 -0.019 0.000 1.148 105 T CB 0.227 69.078 68.868 -0.029 0.000 0.863 105 T HN 0.402 nan 8.240 nan 0.000 0.436 106 E N 1.244 121.444 120.200 -0.000 0.000 2.058 106 E HA -0.071 4.278 4.350 -0.000 0.000 0.194 106 E C 2.569 179.170 176.600 0.001 0.000 0.997 106 E CA 1.303 57.703 56.400 -0.000 0.000 0.801 106 E CB -0.598 29.107 29.700 0.009 0.000 0.746 106 E HN 0.509 nan 8.360 nan 0.000 0.450 107 A N 0.826 123.651 122.820 0.008 0.000 1.969 107 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 107 A C 2.487 180.071 177.584 0.000 0.000 1.169 107 A CA 1.666 53.708 52.037 0.009 0.000 0.635 107 A CB -0.379 18.633 19.000 0.019 0.000 0.810 107 A HN 0.157 nan 8.150 nan 0.000 0.445 108 S N -0.320 115.375 115.700 -0.009 0.000 2.368 108 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 108 S C 1.787 176.374 174.600 -0.022 0.000 1.029 108 S CA 1.226 59.414 58.200 -0.020 0.000 0.988 108 S CB -0.407 62.771 63.200 -0.038 0.000 0.838 108 S HN 0.552 nan 8.310 nan 0.000 0.462 109 I N 1.613 122.169 120.570 -0.023 0.000 2.226 109 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 109 I C 2.665 178.775 176.117 -0.012 0.000 1.100 109 I CA 1.109 62.395 61.300 -0.023 0.000 1.374 109 I CB -0.440 37.545 38.000 -0.025 0.000 1.057 109 I HN 0.265 nan 8.210 nan 0.000 0.413 110 A N 0.536 123.353 122.820 -0.006 0.000 1.902 110 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 110 A C 2.264 179.850 177.584 0.004 0.000 1.181 110 A CA 1.956 53.993 52.037 0.001 0.000 0.623 110 A CB -0.436 18.567 19.000 0.005 0.000 0.818 110 A HN 0.224 nan 8.150 nan 0.000 0.443 111 K N 0.129 120.530 120.400 0.002 0.000 2.057 111 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 111 K C 2.010 178.612 176.600 0.003 0.000 1.050 111 K CA 1.519 57.808 56.287 0.004 0.000 0.935 111 K CB -0.593 31.907 32.500 0.001 0.000 0.715 111 K HN 0.326 nan 8.250 nan 0.000 0.439 112 A N 0.896 123.715 122.820 -0.003 0.000 1.902 112 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 112 A C 1.958 179.547 177.584 0.008 0.000 1.181 112 A CA 1.911 53.947 52.037 -0.001 0.000 0.623 112 A CB -0.455 18.536 19.000 -0.014 0.000 0.818 112 A HN 0.350 nan 8.150 nan 0.000 0.443 113 K N -1.046 119.357 120.400 0.004 0.000 2.148 113 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 113 K C 2.304 178.915 176.600 0.018 0.000 1.050 113 K CA 1.383 57.675 56.287 0.009 0.000 0.942 113 K CB -0.110 32.393 32.500 0.005 0.000 0.724 113 K HN 0.333 nan 8.250 nan 0.000 0.446 114 R N 1.641 122.151 120.500 0.018 0.000 2.075 114 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 114 R C 1.889 178.197 176.300 0.014 0.000 1.126 114 R CA 1.363 57.476 56.100 0.022 0.000 0.963 114 R CB -0.642 29.672 30.300 0.022 0.000 0.858 114 R HN 0.132 nan 8.270 nan 0.000 0.435 115 L N -0.080 121.152 121.223 0.015 0.000 2.056 115 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 115 L C 2.190 179.113 176.870 0.087 0.000 1.078 115 L CA 0.761 55.610 54.840 0.016 0.000 0.749 115 L CB -0.459 41.629 42.059 0.049 0.000 0.901 115 L HN 0.191 nan 8.230 nan 0.000 0.433 116 I N 0.397 121.024 120.570 0.095 0.000 2.226 116 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 116 I C 2.590 178.759 176.117 0.087 0.000 1.100 116 I CA 1.383 62.751 61.300 0.113 0.000 1.374 116 I CB -0.848 37.177 38.000 0.042 0.000 1.057 116 I HN 0.248 nan 8.210 nan 0.000 0.413 117 K N 1.606 122.033 120.400 0.045 0.000 2.032 117 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 117 K C 2.082 178.688 176.600 0.009 0.000 1.048 117 K CA 1.525 57.831 56.287 0.033 0.000 0.927 117 K CB -0.531 31.990 32.500 0.035 0.000 0.712 117 K HN 0.264 nan 8.250 nan 0.000 0.441 118 L N -0.612 120.581 121.223 -0.050 0.000 2.046 118 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 118 L C 2.228 178.975 176.870 -0.205 0.000 1.077 118 L CA 1.375 56.103 54.840 -0.186 0.000 0.747 118 L CB -0.576 41.280 42.059 -0.339 0.000 0.896 118 L HN 0.186 nan 8.230 nan 0.000 0.432 119 Y N 0.595 120.835 120.300 -0.101 0.000 2.181 119 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 119 Y C 2.610 178.466 175.900 -0.073 0.000 1.146 119 Y CA 1.304 59.347 58.100 -0.095 0.000 1.164 119 Y CB -0.460 37.950 38.460 -0.083 0.000 0.982 119 Y HN 0.255 nan 8.280 nan 0.000 0.515 120 N N 0.079 118.843 118.700 0.106 0.000 2.166 120 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 120 N C 1.239 176.765 175.510 0.027 0.000 1.019 120 N CA 1.529 54.611 53.050 0.052 0.000 0.856 120 N CB -0.502 38.007 38.487 0.037 0.000 0.993 120 N HN 0.336 nan 8.380 nan 0.000 0.426 121 D N 0.389 120.796 120.400 0.011 0.000 2.263 121 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 121 D C 1.231 177.523 176.300 -0.013 0.000 0.971 121 D CA 0.582 54.587 54.000 0.009 0.000 0.867 121 D CB -0.102 40.711 40.800 0.022 0.000 0.929 121 D HN 0.262 nan 8.370 nan 0.000 0.492 122 A N -0.593 122.206 122.820 -0.035 0.000 2.275 122 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 122 A C 1.708 179.289 177.584 -0.006 0.000 1.201 122 A CA 0.851 52.862 52.037 -0.043 0.000 0.843 122 A CB -0.015 18.936 19.000 -0.081 0.000 0.873 122 A HN 0.207 nan 8.150 nan 0.000 0.492 123 G N -0.873 107.933 108.800 0.009 0.000 2.141 123 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 123 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 123 G C -0.090 174.818 174.900 0.014 0.000 0.982 123 G CA 0.140 45.246 45.100 0.010 0.000 0.662 123 G HN 0.309 nan 8.290 nan 0.000 0.527 124 I N 2.354 122.945 120.570 0.035 0.000 2.331 124 I HA 0.435 4.604 4.170 -0.000 0.000 0.292 124 I C 1.214 177.327 176.117 -0.007 0.000 0.998 124 I CA -0.656 60.656 61.300 0.019 0.000 1.267 124 I CB 0.997 39.032 38.000 0.057 0.000 1.386 124 I HN 0.370 nan 8.210 nan 0.000 0.476 125 S N 4.842 120.519 115.700 -0.037 0.000 2.632 125 S HA 0.256 4.726 4.470 -0.000 0.000 0.267 125 S C 0.918 175.464 174.600 -0.090 0.000 1.276 125 S CA -0.605 57.566 58.200 -0.048 0.000 0.998 125 S CB 0.906 64.081 63.200 -0.042 0.000 0.953 125 S HN 0.533 nan 8.310 nan 0.000 0.547 126 N N 1.989 120.638 118.700 -0.084 0.000 2.272 126 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 126 N C 1.255 176.667 175.510 -0.162 0.000 1.014 126 N CA 1.449 54.427 53.050 -0.120 0.000 0.870 126 N CB -0.554 37.880 38.487 -0.089 0.000 0.975 126 N HN 0.863 nan 8.380 nan 0.000 0.433 127 D N -0.284 120.035 120.400 -0.135 0.000 2.378 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.222 127 D C 0.853 177.049 176.300 -0.174 0.000 0.980 127 D CA 0.533 54.443 54.000 -0.151 0.000 0.907 127 D CB 0.050 40.795 40.800 -0.091 0.000 0.899 127 D HN 0.168 nan 8.370 nan 0.000 0.527 128 R N -0.008 120.381 120.500 -0.185 0.000 2.397 128 R HA 0.369 4.709 4.340 -0.000 0.000 0.241 128 R C 0.270 176.407 176.300 -0.272 0.000 0.914 128 R CA -0.133 55.851 56.100 -0.193 0.000 1.071 128 R CB 0.959 31.162 30.300 -0.162 0.000 1.116 128 R HN 0.282 nan 8.270 nan 0.000 0.524 129 I N 0.768 121.149 120.570 -0.314 0.000 2.785 129 I HA 0.389 4.558 4.170 -0.000 0.000 0.302 129 I C -0.586 175.352 176.117 -0.298 0.000 1.069 129 I CA -0.882 60.199 61.300 -0.365 0.000 1.045 129 I CB 2.455 40.166 38.000 -0.482 0.000 1.236 129 I HN -0.303 nan 8.210 nan 0.000 0.429 130 L N 5.502 126.583 121.223 -0.237 0.000 2.406 130 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 130 L C -0.911 175.896 176.870 -0.105 0.000 0.980 130 L CA -0.772 53.964 54.840 -0.174 0.000 0.831 130 L CB 1.964 43.949 42.059 -0.123 0.000 1.253 130 L HN 0.358 nan 8.230 nan 0.000 0.406 131 I N 3.477 123.999 120.570 -0.079 0.000 2.352 131 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 131 I C 0.346 176.448 176.117 -0.026 0.000 1.036 131 I CA -0.093 61.183 61.300 -0.040 0.000 1.336 131 I CB 1.219 39.199 38.000 -0.033 0.000 1.407 131 I HN 0.560 nan 8.210 nan 0.000 0.497 132 K N 6.733 127.122 120.400 -0.018 0.000 2.234 132 K HA 0.619 4.939 4.320 -0.000 0.000 0.277 132 K C -1.388 175.203 176.600 -0.015 0.000 1.038 132 K CA -0.475 55.808 56.287 -0.008 0.000 0.888 132 K CB 0.772 33.269 32.500 -0.006 0.000 1.091 132 K HN 0.348 nan 8.250 nan 0.000 0.467 133 L N 2.628 123.844 121.223 -0.012 0.000 2.371 133 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 133 L C -0.415 176.441 176.870 -0.023 0.000 1.006 133 L CA -0.852 53.972 54.840 -0.026 0.000 0.818 133 L CB 1.688 43.717 42.059 -0.050 0.000 1.354 133 L HN 0.632 nan 8.230 nan 0.000 0.415 134 A N 0.230 123.029 122.820 -0.035 0.000 2.425 134 A HA 0.424 4.744 4.320 -0.000 0.000 0.249 134 A C 0.588 178.122 177.584 -0.084 0.000 1.084 134 A CA -0.159 51.847 52.037 -0.052 0.000 0.781 134 A CB 0.038 18.992 19.000 -0.077 0.000 1.019 134 A HN 0.710 nan 8.150 nan 0.000 0.490 135 S N 1.859 117.517 115.700 -0.070 0.000 3.227 135 S HA 0.129 4.599 4.470 -0.000 0.000 0.249 135 S C 0.919 175.501 174.600 -0.030 0.000 1.322 135 S CA 0.379 58.544 58.200 -0.058 0.000 1.253 135 S CB -1.250 61.930 63.200 -0.033 0.000 1.076 135 S HN 0.962 nan 8.310 nan 0.000 0.471 136 T N -1.735 112.777 114.554 -0.071 0.000 2.816 136 T HA 0.149 4.499 4.350 -0.000 0.000 0.282 136 T C 0.979 175.647 174.700 -0.053 0.000 0.993 136 T CA -0.879 61.219 62.100 -0.003 0.000 0.994 136 T CB 0.692 69.511 68.868 -0.081 0.000 1.025 136 T HN 0.542 nan 8.240 nan 0.000 0.529 137 W N 0.879 122.043 121.300 -0.227 0.000 2.338 137 W HA -0.196 4.465 4.660 0.000 0.000 0.304 137 W C 1.685 178.059 176.519 -0.241 0.000 1.212 137 W CA 1.549 58.616 57.345 -0.463 0.000 1.264 137 W CB -0.282 28.919 29.460 -0.431 0.000 1.142 137 W HN 0.705 nan 8.180 nan 0.000 0.512 138 Q N -0.112 119.673 119.800 -0.026 0.000 2.119 138 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 138 Q C 2.530 178.425 176.000 -0.176 0.000 0.972 138 Q CA 2.148 57.903 55.803 -0.080 0.000 0.847 138 Q CB -1.239 27.531 28.738 0.054 0.000 0.903 138 Q HN 0.341 nan 8.270 nan 0.000 0.433 139 G N -0.003 108.691 108.800 -0.176 0.000 2.403 139 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 139 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 139 G C 1.392 176.161 174.900 -0.218 0.000 1.154 139 G CA 0.422 45.420 45.100 -0.169 0.000 0.784 139 G HN 0.299 nan 8.290 nan 0.000 0.538 140 I N 0.150 120.529 120.570 -0.318 0.000 2.252 140 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 140 I C 2.914 178.775 176.117 -0.427 0.000 1.102 140 I CA 0.656 61.725 61.300 -0.384 0.000 1.385 140 I CB -0.097 37.581 38.000 -0.537 0.000 1.064 140 I HN 0.008 nan 8.210 nan 0.000 0.414 141 R N 0.891 121.069 120.500 -0.537 0.000 2.092 141 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 141 R C 2.325 178.477 176.300 -0.247 0.000 1.119 141 R CA 1.439 57.275 56.100 -0.439 0.000 0.970 141 R CB -0.749 29.280 30.300 -0.452 0.000 0.864 141 R HN 0.368 nan 8.270 nan 0.000 0.440 142 A N 1.294 123.993 122.820 -0.202 0.000 1.873 142 A HA -0.044 4.275 4.320 -0.000 0.000 0.215 142 A C 2.399 179.914 177.584 -0.115 0.000 1.186 142 A CA 1.722 53.682 52.037 -0.128 0.000 0.616 142 A CB -0.557 18.381 19.000 -0.103 0.000 0.823 142 A HN 0.328 nan 8.150 nan 0.000 0.442 143 A N -0.349 122.393 122.820 -0.131 0.000 1.933 143 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 143 A C 1.998 179.524 177.584 -0.096 0.000 1.175 143 A CA 1.821 53.799 52.037 -0.100 0.000 0.628 143 A CB -0.536 18.405 19.000 -0.098 0.000 0.814 143 A HN 0.696 nan 8.150 nan 0.000 0.444 144 E N -0.739 119.380 120.200 -0.135 0.000 2.085 144 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 144 E C 2.158 178.708 176.600 -0.083 0.000 0.994 144 E CA 1.630 57.960 56.400 -0.118 0.000 0.801 144 E CB -0.127 29.476 29.700 -0.161 0.000 0.743 144 E HN 0.605 nan 8.360 nan 0.000 0.453 145 Q N 0.642 120.391 119.800 -0.085 0.000 2.046 145 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 145 Q C 2.167 178.140 176.000 -0.045 0.000 0.975 145 Q CA 1.541 57.308 55.803 -0.060 0.000 0.836 145 Q CB -0.343 28.360 28.738 -0.060 0.000 0.896 145 Q HN 0.414 nan 8.270 nan 0.000 0.428 146 L N 0.522 121.716 121.223 -0.048 0.000 2.042 146 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 146 L C 2.419 179.271 176.870 -0.029 0.000 1.076 146 L CA 1.426 56.244 54.840 -0.037 0.000 0.749 146 L CB -0.554 41.481 42.059 -0.040 0.000 0.893 146 L HN 0.264 nan 8.230 nan 0.000 0.432 147 E N 0.515 120.699 120.200 -0.026 0.000 2.118 147 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 147 E C 2.121 178.716 176.600 -0.008 0.000 0.992 147 E CA 1.220 57.616 56.400 -0.007 0.000 0.804 147 E CB -0.154 29.548 29.700 0.003 0.000 0.741 147 E HN 0.505 nan 8.360 nan 0.000 0.458 148 K N 0.596 120.986 120.400 -0.017 0.000 2.283 148 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 148 K C 1.440 178.033 176.600 -0.012 0.000 1.048 148 K CA 0.754 57.033 56.287 -0.014 0.000 0.948 148 K CB 0.036 32.524 32.500 -0.019 0.000 0.742 148 K HN 0.154 nan 8.250 nan 0.000 0.458 149 E N -0.296 119.894 120.200 -0.016 0.000 2.419 149 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 149 E C 0.404 176.994 176.600 -0.016 0.000 1.040 149 E CA 0.075 56.467 56.400 -0.015 0.000 0.900 149 E CB 0.677 30.367 29.700 -0.016 0.000 1.054 149 E HN 0.427 nan 8.360 nan 0.000 0.462 150 G N 1.784 110.574 108.800 -0.016 0.000 2.136 150 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 150 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 150 G C 0.155 175.031 174.900 -0.039 0.000 0.989 150 G CA -0.137 44.950 45.100 -0.022 0.000 0.682 150 G HN 0.282 nan 8.290 nan 0.000 0.522 151 I N 1.495 122.041 120.570 -0.039 0.000 2.354 151 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 151 I C -0.286 175.794 176.117 -0.063 0.000 1.007 151 I CA -0.976 60.290 61.300 -0.057 0.000 1.167 151 I CB 1.030 39.004 38.000 -0.043 0.000 1.320 151 I HN -0.022 nan 8.210 nan 0.000 0.458 152 N N 5.489 124.120 118.700 -0.116 0.000 2.529 152 N HA 0.333 5.073 4.740 -0.000 0.000 0.278 152 N C -0.836 174.617 175.510 -0.094 0.000 1.146 152 N CA -0.220 52.754 53.050 -0.128 0.000 0.980 152 N CB 1.636 39.878 38.487 -0.409 0.000 1.124 152 N HN 0.484 nan 8.380 nan 0.000 0.458 153 C N 1.091 120.394 119.300 0.005 0.000 2.614 153 C HA 0.413 4.872 4.460 -0.000 0.000 0.320 153 C C 0.412 175.446 174.990 0.073 0.000 1.200 153 C CA -0.950 58.075 59.018 0.012 0.000 1.700 153 C CB 1.316 29.056 27.740 -0.001 0.000 2.275 153 C HN 0.660 nan 8.230 nan 0.000 0.492 154 N N 2.179 120.905 118.700 0.044 0.000 2.511 154 N HA 0.309 5.049 4.740 -0.000 0.000 0.249 154 N C -1.274 174.263 175.510 0.045 0.000 0.971 154 N CA -0.317 52.776 53.050 0.071 0.000 0.938 154 N CB 0.499 39.021 38.487 0.057 0.000 1.131 154 N HN 0.549 nan 8.380 nan 0.000 0.505 155 L N 2.875 124.124 121.223 0.043 0.000 2.295 155 L HA 0.270 4.609 4.340 -0.000 0.000 0.288 155 L C 1.068 177.949 176.870 0.019 0.000 1.079 155 L CA 0.113 54.959 54.840 0.010 0.000 0.830 155 L CB 0.246 42.298 42.059 -0.011 0.000 1.200 155 L HN 0.516 nan 8.230 nan 0.000 0.438 156 T N 3.332 117.898 114.554 0.020 0.000 2.910 156 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 156 T C 0.914 175.522 174.700 -0.153 0.000 0.989 156 T CA -0.463 61.657 62.100 0.034 0.000 0.968 156 T CB 0.693 69.662 68.868 0.169 0.000 1.135 156 T HN 0.563 nan 8.240 nan 0.000 0.562 157 L N 0.334 121.264 121.223 -0.487 0.000 3.634 157 L HA -0.136 4.204 4.340 -0.000 0.000 0.423 157 L C -0.131 176.363 176.870 -0.627 0.000 1.253 157 L CA -0.059 54.281 54.840 -0.833 0.000 0.885 157 L CB -1.465 40.372 42.059 -0.371 0.000 1.789 157 L HN 0.488 nan 8.230 nan 0.000 0.904 158 L N -0.791 120.074 121.223 -0.597 0.000 2.265 158 L HA 0.347 4.687 4.340 -0.000 0.000 0.288 158 L C 0.637 177.150 176.870 -0.595 0.000 1.058 158 L CA -0.059 54.564 54.840 -0.362 0.000 0.809 158 L CB 0.707 42.667 42.059 -0.165 0.000 1.179 158 L HN 0.064 nan 8.230 nan 0.000 0.429 159 F N 0.847 120.803 119.950 0.009 0.000 2.581 159 F HA 0.179 4.705 4.527 -0.000 0.000 0.278 159 F C 1.298 177.099 175.800 0.002 0.000 1.000 159 F CA -0.008 57.989 58.000 -0.004 0.000 1.230 159 F CB -0.065 38.906 39.000 -0.049 0.000 1.008 159 F HN 0.498 nan 8.300 nan 0.000 0.695 160 S N -0.120 115.712 115.700 0.220 0.000 2.646 160 S HA 0.205 4.674 4.470 -0.000 0.000 0.276 160 S C 0.617 175.288 174.600 0.120 0.000 1.222 160 S CA -0.534 57.742 58.200 0.128 0.000 1.014 160 S CB 0.950 64.207 63.200 0.095 0.000 0.991 160 S HN 0.196 nan 8.310 nan 0.000 0.533 161 F N 1.851 121.788 119.950 -0.021 0.000 2.234 161 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 161 F C 2.373 178.159 175.800 -0.022 0.000 1.087 161 F CA 1.311 59.284 58.000 -0.046 0.000 1.340 161 F CB -0.937 38.010 39.000 -0.088 0.000 1.031 161 F HN 0.782 nan 8.300 nan 0.000 0.500 162 A N 0.021 122.829 122.820 -0.019 0.000 1.908 162 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 162 A C 2.166 179.803 177.584 0.088 0.000 1.181 162 A CA 1.973 53.980 52.037 -0.050 0.000 0.627 162 A CB -0.835 18.060 19.000 -0.175 0.000 0.818 162 A HN 0.585 nan 8.150 nan 0.000 0.445 163 Q N -0.831 119.051 119.800 0.137 0.000 2.079 163 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 163 Q C 2.485 178.521 176.000 0.059 0.000 0.974 163 Q CA 1.291 57.252 55.803 0.263 0.000 0.840 163 Q CB -0.387 28.463 28.738 0.187 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.430 164 A N 1.416 124.188 122.820 -0.081 0.000 1.883 164 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 164 A C 2.042 179.556 177.584 -0.117 0.000 1.186 164 A CA 1.730 53.708 52.037 -0.100 0.000 0.624 164 A CB -0.572 18.301 19.000 -0.212 0.000 0.822 164 A HN 0.263 nan 8.150 nan 0.000 0.444 165 R N -0.454 119.796 120.500 -0.417 0.000 2.073 165 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 165 R C 2.313 178.502 176.300 -0.186 0.000 1.134 165 R CA 1.508 57.378 56.100 -0.383 0.000 0.952 165 R CB -0.457 29.527 30.300 -0.526 0.000 0.850 165 R HN 0.414 nan 8.270 nan 0.000 0.433 166 A N 0.380 123.174 122.820 -0.042 0.000 1.933 166 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 166 A C 2.470 179.961 177.584 -0.155 0.000 1.175 166 A CA 1.606 53.628 52.037 -0.024 0.000 0.628 166 A CB -0.923 18.130 19.000 0.087 0.000 0.814 166 A HN 0.605 nan 8.150 nan 0.000 0.444 167 C N -1.228 117.996 119.300 -0.127 0.000 2.453 167 C HA 0.072 4.531 4.460 -0.000 0.000 0.277 167 C C 3.340 178.194 174.990 -0.227 0.000 1.262 167 C CA 0.796 59.733 59.018 -0.136 0.000 1.718 167 C CB -1.278 26.443 27.740 -0.031 0.000 2.031 167 C HN 0.712 nan 8.230 nan 0.000 0.480 168 A N 0.512 123.098 122.820 -0.391 0.000 1.902 168 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 168 A C 1.960 179.165 177.584 -0.633 0.000 1.181 168 A CA 1.706 53.245 52.037 -0.830 0.000 0.623 168 A CB -0.596 17.383 19.000 -1.702 0.000 0.818 168 A HN 0.721 nan 8.150 nan 0.000 0.443 169 E N -0.375 119.563 120.200 -0.436 0.000 2.204 169 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 169 E C 1.913 178.433 176.600 -0.134 0.000 0.989 169 E CA 0.738 57.024 56.400 -0.190 0.000 0.824 169 E CB -0.199 29.446 29.700 -0.091 0.000 0.756 169 E HN 0.622 nan 8.360 nan 0.000 0.477 170 A N 0.376 123.088 122.820 -0.179 0.000 2.208 170 A HA 0.238 4.558 4.320 -0.000 0.000 0.209 170 A C 1.688 179.203 177.584 -0.115 0.000 1.161 170 A CA 0.679 52.620 52.037 -0.159 0.000 0.782 170 A CB -0.282 18.589 19.000 -0.215 0.000 0.816 170 A HN 0.292 nan 8.150 nan 0.000 0.477 171 G N -0.139 108.591 108.800 -0.117 0.000 2.221 171 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.265 171 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.265 171 G C 0.401 175.272 174.900 -0.047 0.000 1.041 171 G CA 0.528 45.586 45.100 -0.071 0.000 0.807 171 G HN 1.751 nan 8.290 nan 0.000 0.502 172 V N -2.833 117.045 119.914 -0.060 0.000 2.963 172 V HA 0.614 4.733 4.120 -0.000 0.000 0.306 172 V C 1.584 177.709 176.094 0.052 0.000 1.077 172 V CA 0.416 62.718 62.300 0.003 0.000 1.124 172 V CB 0.892 32.709 31.823 -0.009 0.000 0.987 172 V HN 0.448 nan 8.190 nan 0.000 0.487 173 F N 3.263 123.202 119.950 -0.019 0.000 2.134 173 F HA 0.220 4.747 4.527 -0.000 0.000 0.299 173 F C 0.647 176.463 175.800 0.027 0.000 1.097 173 F CA 1.939 59.940 58.000 0.001 0.000 1.264 173 F CB 0.259 39.255 39.000 -0.007 0.000 1.001 173 F HN 0.595 nan 8.300 nan 0.000 0.479 174 L N 0.324 121.677 121.223 0.217 0.000 2.518 174 L HA 0.445 4.785 4.340 -0.000 0.000 0.257 174 L C -1.419 175.525 176.870 0.123 0.000 0.980 174 L CA -1.077 53.855 54.840 0.152 0.000 0.837 174 L CB 2.146 44.376 42.059 0.286 0.000 1.410 174 L HN 0.055 nan 8.230 nan 0.000 0.410 175 I N -0.409 120.223 120.570 0.103 0.000 2.646 175 I HA 0.631 4.801 4.170 -0.000 0.000 0.299 175 I C -0.795 175.356 176.117 0.057 0.000 1.036 175 I CA -0.515 60.827 61.300 0.070 0.000 1.074 175 I CB 2.313 40.349 38.000 0.060 0.000 1.258 175 I HN 0.456 nan 8.210 nan 0.000 0.430 176 S N 5.164 120.898 115.700 0.057 0.000 2.150 176 S HA 0.404 4.874 4.470 -0.000 0.000 0.171 176 S C -2.510 172.147 174.600 0.096 0.000 1.620 176 S CA -1.056 57.194 58.200 0.083 0.000 1.190 176 S CB 0.378 63.676 63.200 0.163 0.000 1.102 176 S HN 0.535 nan 8.310 nan 0.000 0.464 177 P HA 0.204 nan 4.420 nan 0.000 0.276 177 P C -0.804 176.490 177.300 -0.009 0.000 1.230 177 P CA -0.388 62.677 63.100 -0.057 0.000 0.776 177 P CB 0.360 32.011 31.700 -0.082 0.000 0.888 178 F N 2.970 122.650 119.950 -0.451 0.000 2.515 178 F HA 0.033 4.560 4.527 -0.000 0.000 0.353 178 F C 1.734 177.412 175.800 -0.204 0.000 1.213 178 F CA -0.404 57.390 58.000 -0.344 0.000 1.194 178 F CB -0.479 38.326 39.000 -0.325 0.000 1.488 178 F HN 0.056 nan 8.300 nan 0.000 0.619 179 V N 2.622 122.415 119.914 -0.202 0.000 2.231 179 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 179 V C 2.467 178.540 176.094 -0.036 0.000 1.054 179 V CA 2.476 64.695 62.300 -0.134 0.000 1.015 179 V CB -1.176 30.502 31.823 -0.242 0.000 0.638 179 V HN 0.807 nan 8.190 nan 0.000 0.444 180 G N -0.390 108.345 108.800 -0.109 0.000 2.442 180 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 180 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 180 G C 1.704 176.671 174.900 0.112 0.000 1.141 180 G CA 0.696 45.800 45.100 0.008 0.000 0.763 180 G HN 0.473 nan 8.290 nan 0.000 0.554 181 R N -0.252 120.373 120.500 0.209 0.000 2.189 181 R HA 0.143 4.483 4.340 -0.000 0.000 0.218 181 R C 2.442 178.919 176.300 0.295 0.000 1.074 181 R CA 0.544 56.817 56.100 0.288 0.000 0.991 181 R CB -0.263 30.312 30.300 0.458 0.000 0.883 181 R HN 0.402 nan 8.270 nan 0.000 0.457 182 I N 0.596 121.359 120.570 0.321 0.000 2.353 182 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 182 I C 2.269 178.576 176.117 0.318 0.000 1.119 182 I CA 0.692 62.183 61.300 0.319 0.000 1.417 182 I CB -0.155 38.002 38.000 0.261 0.000 1.078 182 I HN 0.121 nan 8.210 nan 0.000 0.421 183 L N 0.944 122.263 121.223 0.159 0.000 2.056 183 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 183 L C 1.953 178.909 176.870 0.144 0.000 1.078 183 L CA 2.003 56.877 54.840 0.057 0.000 0.749 183 L CB -0.787 41.269 42.059 -0.005 0.000 0.901 183 L HN 0.158 nan 8.230 nan 0.000 0.433 184 D N -1.078 119.416 120.400 0.156 0.000 2.123 184 D HA -0.281 4.359 4.640 -0.000 0.000 0.196 184 D C 1.790 178.169 176.300 0.133 0.000 0.992 184 D CA 1.698 55.775 54.000 0.129 0.000 0.833 184 D CB -0.542 40.327 40.800 0.115 0.000 0.954 184 D HN 0.590 nan 8.370 nan 0.000 0.455 185 W N 0.538 121.845 121.300 0.012 0.000 2.355 185 W HA -0.244 4.416 4.660 -0.001 0.000 0.309 185 W C 2.112 178.565 176.519 -0.109 0.000 1.206 185 W CA 1.347 58.642 57.345 -0.084 0.000 1.284 185 W CB -0.572 28.789 29.460 -0.165 0.000 1.145 185 W HN -0.026 nan 8.180 nan 0.000 0.502 186 Y N 0.524 120.952 120.300 0.214 0.000 2.242 186 Y HA -0.165 4.384 4.550 -0.000 0.000 0.291 186 Y C 2.433 178.346 175.900 0.022 0.000 1.137 186 Y CA 2.033 60.197 58.100 0.107 0.000 1.181 186 Y CB -0.681 37.847 38.460 0.113 0.000 0.989 186 Y HN -0.114 nan 8.280 nan 0.000 0.527 187 K N -0.543 119.964 120.400 0.179 0.000 2.097 187 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 187 K C 2.134 178.727 176.600 -0.013 0.000 1.050 187 K CA 1.141 57.515 56.287 0.145 0.000 0.938 187 K CB -0.210 32.370 32.500 0.132 0.000 0.718 187 K HN 0.257 nan 8.250 nan 0.000 0.442 188 A N 0.761 123.501 122.820 -0.134 0.000 2.132 188 A HA 0.031 4.351 4.320 -0.000 0.000 0.213 188 A C 1.207 178.576 177.584 -0.359 0.000 1.154 188 A CA 0.623 52.530 52.037 -0.216 0.000 0.753 188 A CB 0.153 19.025 19.000 -0.214 0.000 0.826 188 A HN 0.193 nan 8.150 nan 0.000 0.469 189 N N -1.214 117.150 118.700 -0.560 0.000 2.159 189 N HA 0.079 4.819 4.740 -0.000 0.000 0.217 189 N C -0.215 175.031 175.510 -0.440 0.000 1.223 189 N CA 0.270 52.910 53.050 -0.684 0.000 0.896 189 N CB 1.047 38.662 38.487 -1.454 0.000 1.064 189 N HN 0.255 nan 8.380 nan 0.000 0.518 190 T N -0.362 114.049 114.554 -0.238 0.000 2.926 190 T HA 0.136 4.486 4.350 -0.000 0.000 0.289 190 T C 0.613 175.305 174.700 -0.013 0.000 1.054 190 T CA -0.407 61.661 62.100 -0.053 0.000 1.015 190 T CB 2.332 71.290 68.868 0.150 0.000 1.167 190 T HN -0.058 nan 8.240 nan 0.000 0.526 191 D N 1.206 121.611 120.400 0.008 0.000 2.097 191 D HA -0.022 4.617 4.640 -0.000 0.000 0.197 191 D C 0.724 177.017 176.300 -0.011 0.000 0.984 191 D CA 1.223 55.218 54.000 -0.009 0.000 0.826 191 D CB 0.064 40.859 40.800 -0.010 0.000 0.973 191 D HN 0.356 nan 8.370 nan 0.000 0.460 192 K N 0.137 120.531 120.400 -0.011 0.000 2.436 192 K HA -0.005 4.315 4.320 -0.000 0.000 0.282 192 K C 0.283 176.852 176.600 -0.051 0.000 1.044 192 K CA 0.040 56.257 56.287 -0.118 0.000 1.028 192 K CB 0.447 32.779 32.500 -0.280 0.000 0.919 192 K HN -0.057 nan 8.250 nan 0.000 0.474 193 K N 2.971 123.332 120.400 -0.065 0.000 2.355 193 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 193 K C -0.372 176.272 176.600 0.073 0.000 1.039 193 K CA 0.466 56.785 56.287 0.054 0.000 1.075 193 K CB 0.815 33.331 32.500 0.026 0.000 0.870 193 K HN 0.615 nan 8.250 nan 0.000 0.540 194 E N 0.216 120.351 120.200 -0.109 0.000 2.256 194 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 194 E C -1.392 175.066 176.600 -0.237 0.000 0.877 194 E CA -0.710 55.668 56.400 -0.036 0.000 0.757 194 E CB 1.734 31.413 29.700 -0.035 0.000 1.183 194 E HN -0.115 nan 8.360 nan 0.000 0.418 195 Y N 0.212 120.524 120.300 0.019 0.000 2.462 195 Y HA 0.528 5.077 4.550 -0.000 0.000 0.346 195 Y C 0.134 176.038 175.900 0.008 0.000 0.976 195 Y CA -1.057 57.050 58.100 0.011 0.000 1.044 195 Y CB 1.861 40.325 38.460 0.006 0.000 1.230 195 Y HN 0.590 nan 8.280 nan 0.000 0.455 196 A N 3.903 126.802 122.820 0.132 0.000 2.371 196 A HA 0.382 4.702 4.320 -0.000 0.000 0.257 196 A C -1.788 175.851 177.584 0.092 0.000 1.089 196 A CA -1.308 50.777 52.037 0.080 0.000 0.794 196 A CB 0.161 19.188 19.000 0.044 0.000 1.029 196 A HN 0.656 nan 8.150 nan 0.000 0.488 197 P HA -0.280 nan 4.420 nan 0.000 0.217 197 P C 1.528 178.849 177.300 0.036 0.000 1.158 197 P CA 2.755 65.882 63.100 0.045 0.000 0.887 197 P CB 0.147 31.861 31.700 0.022 0.000 0.792 198 A N -0.084 122.754 122.820 0.030 0.000 2.121 198 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 198 A C 1.871 179.473 177.584 0.030 0.000 1.154 198 A CA 1.467 53.517 52.037 0.021 0.000 0.679 198 A CB -0.970 18.038 19.000 0.014 0.000 0.795 198 A HN 0.438 nan 8.150 nan 0.000 0.458 199 E N -0.543 119.693 120.200 0.060 0.000 2.498 199 E HA 0.039 4.388 4.350 -0.000 0.000 0.203 199 E C -0.311 176.341 176.600 0.086 0.000 1.013 199 E CA -0.385 56.065 56.400 0.084 0.000 0.927 199 E CB -0.195 29.578 29.700 0.121 0.000 1.012 199 E HN 0.353 nan 8.360 nan 0.000 0.482 200 D N 2.696 123.120 120.400 0.039 0.000 2.472 200 D HA -0.006 4.634 4.640 -0.000 0.000 0.248 200 D C -1.449 174.743 176.300 -0.180 0.000 1.174 200 D CA -1.677 52.266 54.000 -0.095 0.000 0.883 200 D CB 1.515 42.298 40.800 -0.028 0.000 1.149 200 D HN -0.058 nan 8.370 nan 0.000 0.488 201 P HA -0.111 nan 4.420 nan 0.000 0.216 201 P C 1.263 178.457 177.300 -0.177 0.000 1.150 201 P CA 1.432 64.296 63.100 -0.392 0.000 0.843 201 P CB 0.136 31.322 31.700 -0.855 0.000 0.787 202 G N -0.621 108.111 108.800 -0.114 0.000 2.402 202 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 202 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 202 G C 1.627 176.524 174.900 -0.005 0.000 1.162 202 G CA 0.561 45.650 45.100 -0.018 0.000 0.777 202 G HN 0.161 nan 8.290 nan 0.000 0.539 203 V N 0.516 120.426 119.914 -0.006 0.000 2.358 203 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 203 V C 3.036 179.132 176.094 0.003 0.000 1.047 203 V CA 1.431 63.741 62.300 0.017 0.000 1.035 203 V CB -0.284 31.549 31.823 0.018 0.000 0.658 203 V HN 0.243 nan 8.190 nan 0.000 0.452 204 V N -0.311 119.592 119.914 -0.019 0.000 2.343 204 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 204 V C 2.678 178.776 176.094 0.006 0.000 1.051 204 V CA 2.386 64.679 62.300 -0.012 0.000 1.036 204 V CB -0.733 31.067 31.823 -0.038 0.000 0.654 204 V HN 0.635 nan 8.190 nan 0.000 0.451 205 S N -0.303 115.399 115.700 0.003 0.000 2.356 205 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 205 S C 1.977 176.606 174.600 0.049 0.000 1.032 205 S CA 2.020 60.240 58.200 0.033 0.000 1.005 205 S CB -0.223 63.001 63.200 0.039 0.000 0.867 205 S HN 0.330 nan 8.310 nan 0.000 0.449 206 V N 1.521 121.455 119.914 0.033 0.000 2.427 206 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 206 V C 2.679 178.813 176.094 0.068 0.000 1.051 206 V CA 2.018 64.338 62.300 0.034 0.000 1.048 206 V CB -0.993 30.847 31.823 0.027 0.000 0.666 206 V HN 0.493 nan 8.190 nan 0.000 0.456 207 S N -0.199 115.536 115.700 0.058 0.000 2.368 207 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 207 S C 1.902 176.595 174.600 0.154 0.000 1.030 207 S CA 1.659 59.908 58.200 0.082 0.000 0.999 207 S CB -0.278 62.948 63.200 0.042 0.000 0.844 207 S HN 0.718 nan 8.310 nan 0.000 0.459 208 E N 0.709 120.983 120.200 0.122 0.000 2.106 208 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 208 E C 1.991 178.734 176.600 0.238 0.000 0.984 208 E CA 0.903 57.390 56.400 0.144 0.000 0.806 208 E CB -0.278 29.464 29.700 0.069 0.000 0.750 208 E HN 0.479 nan 8.360 nan 0.000 0.458 209 I N 0.427 121.117 120.570 0.200 0.000 2.202 209 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 209 I C 2.452 178.614 176.117 0.074 0.000 1.091 209 I CA 1.101 62.484 61.300 0.139 0.000 1.368 209 I CB -0.277 37.676 38.000 -0.079 0.000 1.058 209 I HN 0.112 nan 8.210 nan 0.000 0.410 210 Y N 1.765 122.045 120.300 -0.032 0.000 2.128 210 Y HA -0.336 4.214 4.550 -0.000 0.000 0.284 210 Y C 2.742 178.707 175.900 0.108 0.000 1.154 210 Y CA 1.723 59.826 58.100 0.006 0.000 1.149 210 Y CB -0.178 38.295 38.460 0.023 0.000 0.976 210 Y HN 0.151 nan 8.280 nan 0.000 0.505 211 Q N -0.755 119.199 119.800 0.257 0.000 2.061 211 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 211 Q C 2.200 178.238 176.000 0.063 0.000 0.984 211 Q CA 2.145 58.026 55.803 0.129 0.000 0.846 211 Q CB -1.235 27.623 28.738 0.200 0.000 0.902 211 Q HN 0.720 nan 8.270 nan 0.000 0.421 212 Y N 0.207 120.619 120.300 0.186 0.000 2.165 212 Y HA -0.295 4.254 4.550 -0.000 0.000 0.286 212 Y C 1.969 178.155 175.900 0.478 0.000 1.155 212 Y CA 1.465 59.791 58.100 0.377 0.000 1.164 212 Y CB -0.257 38.544 38.460 0.567 0.000 0.978 212 Y HN 0.064 nan 8.280 nan 0.000 0.513 213 Y N 0.493 120.905 120.300 0.188 0.000 2.163 213 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 213 Y C 2.314 178.161 175.900 -0.087 0.000 1.136 213 Y CA 1.456 59.638 58.100 0.137 0.000 1.147 213 Y CB -0.571 37.925 38.460 0.060 0.000 0.987 213 Y HN 0.015 nan 8.280 nan 0.000 0.509 214 K N 0.235 120.540 120.400 -0.158 0.000 2.103 214 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 214 K C 1.990 178.260 176.600 -0.550 0.000 1.052 214 K CA 1.142 57.234 56.287 -0.326 0.000 0.945 214 K CB -0.539 31.719 32.500 -0.403 0.000 0.722 214 K HN 0.455 nan 8.250 nan 0.000 0.443 215 E N 0.467 120.146 120.200 -0.869 0.000 2.160 215 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 215 E C 0.615 176.749 176.600 -0.777 0.000 0.991 215 E CA 1.208 56.965 56.400 -1.072 0.000 0.810 215 E CB 0.038 29.223 29.700 -0.858 0.000 0.742 215 E HN 0.469 nan 8.360 nan 0.000 0.466 216 H N -1.892 116.900 119.070 -0.463 0.000 2.542 216 H HA 0.299 4.854 4.556 -0.000 0.000 0.283 216 H C 0.742 175.708 175.328 -0.604 0.000 1.059 216 H CA 0.432 56.159 56.048 -0.536 0.000 1.162 216 H CB 1.266 30.600 29.762 -0.714 0.000 1.539 216 H HN 0.288 nan 8.280 nan 0.000 0.543 217 G N 0.364 108.964 108.800 -0.334 0.000 2.179 217 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 217 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 217 G C -0.468 174.271 174.900 -0.269 0.000 1.010 217 G CA -0.151 44.795 45.100 -0.256 0.000 0.736 217 G HN 0.334 nan 8.290 nan 0.000 0.513 218 Y N 0.282 120.484 120.300 -0.163 0.000 2.425 218 Y HA 0.327 4.876 4.550 -0.000 0.000 0.331 218 Y C 1.681 177.481 175.900 -0.168 0.000 1.157 218 Y CA 0.118 58.083 58.100 -0.224 0.000 1.372 218 Y CB 0.665 38.853 38.460 -0.453 0.000 1.253 218 Y HN 0.301 nan 8.280 nan 0.000 0.536 219 E N 0.670 120.879 120.200 0.016 0.000 2.442 219 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 219 E C -0.010 176.534 176.600 -0.092 0.000 1.030 219 E CA 0.204 56.576 56.400 -0.047 0.000 0.869 219 E CB 0.140 29.799 29.700 -0.068 0.000 0.857 219 E HN 0.620 nan 8.360 nan 0.000 0.505 220 T N 2.073 116.584 114.554 -0.072 0.000 2.866 220 T HA 0.009 4.359 4.350 -0.000 0.000 0.293 220 T C 0.297 175.019 174.700 0.036 0.000 1.005 220 T CA -0.009 62.055 62.100 -0.060 0.000 1.162 220 T CB 0.957 69.821 68.868 -0.006 0.000 0.968 220 T HN -0.167 nan 8.240 nan 0.000 0.530 221 V N 5.053 124.905 119.914 -0.102 0.000 2.572 221 V HA 0.099 4.219 4.120 -0.000 0.000 0.291 221 V C 0.500 176.643 176.094 0.082 0.000 1.039 221 V CA -0.331 61.953 62.300 -0.027 0.000 1.055 221 V CB 0.998 32.763 31.823 -0.097 0.000 0.969 221 V HN 0.647 nan 8.190 nan 0.000 0.482 222 V N 6.953 126.933 119.914 0.109 0.000 2.350 222 V HA 0.437 4.557 4.120 -0.000 0.000 0.276 222 V C -0.026 176.124 176.094 0.094 0.000 1.028 222 V CA -0.262 62.086 62.300 0.080 0.000 0.860 222 V CB 1.226 33.102 31.823 0.089 0.000 0.990 222 V HN 0.902 nan 8.190 nan 0.000 0.453 223 M N 4.909 124.551 119.600 0.071 0.000 2.053 223 M HA 0.627 5.107 4.480 -0.000 0.000 0.297 223 M C 0.346 176.679 176.300 0.054 0.000 0.921 223 M CA -0.331 55.016 55.300 0.079 0.000 0.918 223 M CB 1.074 33.725 32.600 0.085 0.000 1.499 223 M HN 0.748 nan 8.290 nan 0.000 0.422 224 G N 3.200 112.055 108.800 0.091 0.000 2.441 224 G HA2 0.602 4.562 3.960 -0.000 0.000 0.243 224 G HA3 0.602 4.562 3.960 -0.000 0.000 0.243 224 G C -0.763 174.094 174.900 -0.072 0.000 1.281 224 G CA -0.075 45.053 45.100 0.046 0.000 0.854 224 G HN 0.898 nan 8.290 nan 0.000 0.560 225 A N 0.978 123.510 122.820 -0.479 0.000 2.569 225 A HA 0.828 5.148 4.320 -0.000 0.000 0.290 225 A C 0.464 177.368 177.584 -1.135 0.000 1.136 225 A CA 0.189 51.818 52.037 -0.680 0.000 0.710 225 A CB 1.049 19.724 19.000 -0.543 0.000 1.303 225 A HN 2.428 nan 8.150 nan 0.000 0.413 226 S N -0.956 114.207 115.700 -0.895 0.000 3.488 226 S HA -0.114 4.355 4.470 -0.000 0.000 0.492 226 S C -0.657 173.561 174.600 -0.637 0.000 0.779 226 S CA 0.577 58.369 58.200 -0.680 0.000 1.378 226 S CB -1.806 60.917 63.200 -0.796 0.000 0.924 226 S HN 1.149 nan 8.310 nan 0.000 0.719 227 F N 3.480 123.369 119.950 -0.101 0.000 2.440 227 F HA 0.670 5.197 4.527 -0.000 0.000 0.328 227 F C 1.667 177.452 175.800 -0.025 0.000 1.070 227 F CA -1.095 56.872 58.000 -0.054 0.000 1.011 227 F CB 0.886 39.851 39.000 -0.059 0.000 1.226 227 F HN 0.235 nan 8.300 nan 0.000 0.491 228 R N 0.649 121.262 120.500 0.189 0.000 2.279 228 R HA 0.209 4.549 4.340 -0.000 0.000 0.195 228 R C -0.734 175.625 176.300 0.099 0.000 0.905 228 R CA 0.158 56.327 56.100 0.114 0.000 1.044 228 R CB -0.324 30.031 30.300 0.091 0.000 1.056 228 R HN 0.882 nan 8.270 nan 0.000 0.535 229 N N -1.531 117.234 118.700 0.108 0.000 2.961 229 N HA 0.076 4.816 4.740 -0.000 0.000 0.245 229 N C 0.588 176.102 175.510 0.008 0.000 1.404 229 N CA -0.683 52.398 53.050 0.052 0.000 0.880 229 N CB 0.360 38.876 38.487 0.048 0.000 1.461 229 N HN -0.114 nan 8.380 nan 0.000 0.510 230 I N -3.314 117.236 120.570 -0.032 0.000 2.756 230 I HA 0.163 4.333 4.170 -0.000 0.000 0.262 230 I C 1.571 177.639 176.117 -0.082 0.000 1.225 230 I CA 1.120 62.366 61.300 -0.090 0.000 1.472 230 I CB -0.608 37.346 38.000 -0.076 0.000 1.094 230 I HN 0.671 nan 8.210 nan 0.000 0.454 231 G N 1.562 110.343 108.800 -0.032 0.000 2.418 231 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 231 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 231 G C 1.494 176.382 174.900 -0.021 0.000 1.158 231 G CA 0.829 45.918 45.100 -0.018 0.000 0.771 231 G HN 0.555 nan 8.290 nan 0.000 0.545 232 E N 0.036 120.240 120.200 0.007 0.000 2.077 232 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 232 E C 2.492 179.053 176.600 -0.064 0.000 0.989 232 E CA 0.589 57.022 56.400 0.055 0.000 0.800 232 E CB -0.138 29.705 29.700 0.238 0.000 0.746 232 E HN 0.493 nan 8.360 nan 0.000 0.452 233 I N 1.036 121.433 120.570 -0.288 0.000 2.179 233 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 233 I C 2.340 178.313 176.117 -0.239 0.000 1.088 233 I CA 1.087 62.090 61.300 -0.495 0.000 1.357 233 I CB -0.257 37.383 38.000 -0.600 0.000 1.051 233 I HN 0.107 nan 8.210 nan 0.000 0.409 234 L N 0.157 121.287 121.223 -0.155 0.000 2.083 234 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 234 L C 2.386 179.209 176.870 -0.079 0.000 1.083 234 L CA 1.119 55.903 54.840 -0.093 0.000 0.752 234 L CB -0.552 41.469 42.059 -0.063 0.000 0.899 234 L HN 0.206 nan 8.230 nan 0.000 0.433 235 E N 0.331 120.490 120.200 -0.068 0.000 2.418 235 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 235 E C 1.562 178.121 176.600 -0.068 0.000 1.026 235 E CA 0.721 57.090 56.400 -0.053 0.000 0.862 235 E CB 0.069 29.755 29.700 -0.023 0.000 0.799 235 E HN 0.427 nan 8.360 nan 0.000 0.518 236 L N -0.247 120.928 121.223 -0.080 0.000 2.857 236 L HA 0.421 4.761 4.340 -0.000 0.000 0.249 236 L C 0.329 177.125 176.870 -0.122 0.000 1.172 236 L CA -0.442 54.342 54.840 -0.093 0.000 0.980 236 L CB 0.267 42.311 42.059 -0.024 0.000 1.299 236 L HN -0.020 nan 8.230 nan 0.000 0.535 237 A N 0.327 123.079 122.820 -0.113 0.000 2.548 237 A HA 0.407 4.727 4.320 -0.000 0.000 0.247 237 A C 1.339 178.836 177.584 -0.146 0.000 1.067 237 A CA 1.061 53.050 52.037 -0.079 0.000 0.757 237 A CB -0.181 18.789 19.000 -0.051 0.000 0.996 237 A HN 0.618 nan 8.150 nan 0.000 0.504 238 G N 0.656 109.416 108.800 -0.065 0.000 2.284 238 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.201 238 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.201 238 G C 0.640 175.462 174.900 -0.129 0.000 0.998 238 G CA 0.037 45.082 45.100 -0.092 0.000 0.651 238 G HN 1.431 nan 8.290 nan 0.000 0.489 239 C N 2.001 121.197 119.300 -0.174 0.000 2.679 239 C HA 0.414 4.874 4.460 -0.000 0.000 0.417 239 C C 2.105 177.141 174.990 0.077 0.000 1.302 239 C CA 0.642 59.586 59.018 -0.124 0.000 1.973 239 C CB -0.088 27.614 27.740 -0.063 0.000 2.715 239 C HN 0.523 nan 8.230 nan 0.000 0.628 240 D N 2.018 122.538 120.400 0.201 0.000 2.126 240 D HA -0.109 4.531 4.640 -0.000 0.000 0.190 240 D C 0.884 177.252 176.300 0.113 0.000 1.001 240 D CA 1.700 55.802 54.000 0.170 0.000 0.841 240 D CB 0.040 40.938 40.800 0.164 0.000 0.949 240 D HN 0.675 nan 8.370 nan 0.000 0.446 241 R N -1.310 119.252 120.500 0.103 0.000 2.764 241 R HA 0.703 5.043 4.340 -0.000 0.000 0.270 241 R C -0.997 175.357 176.300 0.091 0.000 1.014 241 R CA -0.729 55.423 56.100 0.087 0.000 0.904 241 R CB 1.981 32.337 30.300 0.092 0.000 1.236 241 R HN -0.097 nan 8.270 nan 0.000 0.466 242 L N 0.482 121.755 121.223 0.084 0.000 2.505 242 L HA 0.361 4.701 4.340 -0.000 0.000 0.266 242 L C -0.722 176.220 176.870 0.119 0.000 0.954 242 L CA -0.645 54.273 54.840 0.130 0.000 0.852 242 L CB 2.563 44.653 42.059 0.052 0.000 1.282 242 L HN 0.573 nan 8.230 nan 0.000 0.403 243 T N 4.540 119.192 114.554 0.163 0.000 2.749 243 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 243 T C -0.521 174.279 174.700 0.166 0.000 0.970 243 T CA -0.145 62.018 62.100 0.105 0.000 0.980 243 T CB 0.070 68.968 68.868 0.050 0.000 0.924 243 T HN 0.337 nan 8.240 nan 0.000 0.456 244 I N 3.938 124.560 120.570 0.088 0.000 2.509 244 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 244 I C 0.626 176.753 176.117 0.016 0.000 1.020 244 I CA -1.391 59.955 61.300 0.076 0.000 1.088 244 I CB 1.873 39.838 38.000 -0.058 0.000 1.267 244 I HN 0.670 nan 8.210 nan 0.000 0.430 245 A N 6.614 129.455 122.820 0.035 0.000 2.425 245 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 245 A C -1.765 175.797 177.584 -0.037 0.000 1.077 245 A CA -0.900 51.144 52.037 0.012 0.000 0.781 245 A CB -0.226 18.792 19.000 0.030 0.000 1.020 245 A HN 0.594 nan 8.150 nan 0.000 0.494 246 P HA -0.217 nan 4.420 nan 0.000 0.216 246 P C 1.621 178.899 177.300 -0.037 0.000 1.150 246 P CA 2.403 65.498 63.100 -0.008 0.000 0.843 246 P CB 0.123 31.890 31.700 0.112 0.000 0.787 247 A N -0.891 121.927 122.820 -0.004 0.000 1.933 247 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 247 A C 2.161 179.723 177.584 -0.037 0.000 1.175 247 A CA 1.459 53.497 52.037 0.000 0.000 0.628 247 A CB -1.558 17.452 19.000 0.016 0.000 0.814 247 A HN 0.146 nan 8.150 nan 0.000 0.444 248 L N -1.274 119.912 121.223 -0.062 0.000 2.240 248 L HA -0.047 4.292 4.340 -0.000 0.000 0.211 248 L C 2.302 179.072 176.870 -0.167 0.000 1.106 248 L CA 0.140 54.928 54.840 -0.087 0.000 0.793 248 L CB -0.325 41.695 42.059 -0.066 0.000 0.927 248 L HN 0.272 nan 8.230 nan 0.000 0.446 249 L N 0.380 121.436 121.223 -0.278 0.000 2.093 249 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 249 L C 2.523 179.129 176.870 -0.440 0.000 1.085 249 L CA 1.701 56.230 54.840 -0.519 0.000 0.755 249 L CB -0.753 40.700 42.059 -1.011 0.000 0.904 249 L HN 0.186 nan 8.230 nan 0.000 0.435 250 K N -0.480 119.777 120.400 -0.238 0.000 2.057 250 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 250 K C 1.930 178.531 176.600 0.001 0.000 1.050 250 K CA 1.424 57.725 56.287 0.024 0.000 0.935 250 K CB 0.004 32.567 32.500 0.105 0.000 0.715 250 K HN 0.347 nan 8.250 nan 0.000 0.439 251 E N 0.604 120.783 120.200 -0.035 0.000 2.085 251 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 251 E C 2.094 178.673 176.600 -0.035 0.000 0.994 251 E CA 1.315 57.700 56.400 -0.026 0.000 0.801 251 E CB -0.069 29.611 29.700 -0.033 0.000 0.743 251 E HN 0.309 nan 8.360 nan 0.000 0.453 252 L N 0.335 121.517 121.223 -0.067 0.000 2.046 252 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 252 L C 2.559 179.411 176.870 -0.030 0.000 1.077 252 L CA 0.990 55.792 54.840 -0.064 0.000 0.747 252 L CB -0.426 41.571 42.059 -0.103 0.000 0.896 252 L HN 0.140 nan 8.230 nan 0.000 0.432 253 A N -0.246 122.569 122.820 -0.010 0.000 2.015 253 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 253 A C 1.932 179.537 177.584 0.035 0.000 1.163 253 A CA 1.266 53.327 52.037 0.041 0.000 0.646 253 A CB -0.302 18.776 19.000 0.131 0.000 0.806 253 A HN 0.488 nan 8.150 nan 0.000 0.448 254 E N 0.126 120.342 120.200 0.027 0.000 2.465 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.191 254 E C -0.397 176.209 176.600 0.009 0.000 1.053 254 E CA -0.188 56.225 56.400 0.022 0.000 0.869 254 E CB 0.283 29.997 29.700 0.025 0.000 0.977 254 E HN 0.357 nan 8.360 nan 0.000 0.483 255 S N 1.383 117.084 115.700 0.002 0.000 2.489 255 S HA 0.242 4.712 4.470 -0.000 0.000 0.291 255 S C -0.147 174.452 174.600 -0.001 0.000 1.151 255 S CA -0.722 57.476 58.200 -0.002 0.000 1.082 255 S CB 1.602 64.796 63.200 -0.010 0.000 1.019 255 S HN 0.063 nan 8.310 nan 0.000 0.492 256 E N 1.083 121.283 120.200 0.000 0.000 2.222 256 E HA 0.674 5.024 4.350 -0.000 0.000 0.272 256 E C 0.211 176.811 176.600 0.001 0.000 0.982 256 E CA -0.228 56.172 56.400 0.001 0.000 0.842 256 E CB 1.694 31.395 29.700 0.002 0.000 1.144 256 E HN 0.973 nan 8.360 nan 0.000 0.397 257 G N 0.451 109.252 108.800 0.002 0.000 3.187 257 G HA2 0.221 4.181 3.960 -0.000 0.000 0.682 257 G HA3 0.221 4.181 3.960 -0.000 0.000 0.682 257 G C -0.400 174.506 174.900 0.009 0.000 1.266 257 G CA -0.495 44.608 45.100 0.005 0.000 0.902 257 G HN 0.598 nan 8.290 nan 0.000 0.589 258 A N 1.975 124.805 122.820 0.015 0.000 2.366 258 A HA 0.831 5.151 4.320 -0.000 0.000 0.249 258 A C 0.973 178.586 177.584 0.049 0.000 1.084 258 A CA 0.408 52.463 52.037 0.029 0.000 0.794 258 A CB 0.260 19.279 19.000 0.032 0.000 1.034 258 A HN 2.138 nan 8.150 nan 0.000 0.491 259 I N -1.750 118.874 120.570 0.091 0.000 2.910 259 I HA 0.746 4.916 4.170 -0.000 0.000 0.310 259 I C -0.230 175.982 176.117 0.158 0.000 1.043 259 I CA -0.967 60.391 61.300 0.097 0.000 1.053 259 I CB 2.096 40.148 38.000 0.087 0.000 1.242 259 I HN 0.821 nan 8.210 nan 0.000 0.452 260 E N 2.636 122.858 120.200 0.037 0.000 2.202 260 E HA 0.408 4.757 4.350 -0.000 0.000 0.272 260 E C -0.787 175.618 176.600 -0.326 0.000 0.951 260 E CA -1.049 55.304 56.400 -0.077 0.000 0.813 260 E CB 1.925 31.586 29.700 -0.065 0.000 1.151 260 E HN 0.634 nan 8.360 nan 0.000 0.398 261 R N 1.422 121.493 120.500 -0.716 0.000 2.537 261 R HA 0.024 4.363 4.340 -0.000 0.000 0.280 261 R C 0.268 176.352 176.300 -0.361 0.000 1.058 261 R CA 0.018 55.630 56.100 -0.813 0.000 1.057 261 R CB 0.528 30.283 30.300 -0.908 0.000 0.973 261 R HN 0.532 nan 8.270 nan 0.000 0.438 262 K N 3.748 123.983 120.400 -0.275 0.000 2.367 262 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 262 K C 0.233 176.740 176.600 -0.155 0.000 1.132 262 K CA 0.549 56.733 56.287 -0.172 0.000 0.941 262 K CB 0.380 32.799 32.500 -0.136 0.000 1.052 262 K HN 0.511 nan 8.250 nan 0.000 0.507 263 L N 2.232 123.321 121.223 -0.224 0.000 2.264 263 L HA 0.275 4.615 4.340 -0.000 0.000 0.289 263 L C -0.496 176.290 176.870 -0.140 0.000 1.044 263 L CA -0.212 54.454 54.840 -0.289 0.000 0.807 263 L CB 1.459 43.092 42.059 -0.710 0.000 1.192 263 L HN -0.042 nan 8.230 nan 0.000 0.425 264 S N 1.959 117.729 115.700 0.116 0.000 2.547 264 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 264 S C -1.777 173.043 174.600 0.367 0.000 1.150 264 S CA -0.626 57.727 58.200 0.256 0.000 0.850 264 S CB 2.077 65.327 63.200 0.084 0.000 1.118 264 S HN 0.400 nan 8.310 nan 0.000 0.461 265 Y N 1.919 122.333 120.300 0.189 0.000 2.327 265 Y HA 0.453 5.002 4.550 -0.000 0.000 0.325 265 Y C 0.794 176.720 175.900 0.043 0.000 0.999 265 Y CA -0.691 57.464 58.100 0.092 0.000 1.195 265 Y CB 1.292 39.767 38.460 0.025 0.000 1.132 265 Y HN 0.762 nan 8.280 nan 0.000 0.455 266 T N 0.759 114.991 114.554 -0.537 0.000 3.054 266 T HA 0.404 4.753 4.350 -0.000 0.000 0.255 266 T C 0.849 175.223 174.700 -0.543 0.000 1.035 266 T CA 0.255 62.111 62.100 -0.407 0.000 0.941 266 T CB 0.019 68.765 68.868 -0.203 0.000 1.026 266 T HN 0.700 nan 8.240 nan 0.000 0.533 267 G N 0.556 108.710 108.800 -1.078 0.000 2.510 267 G HA2 0.548 4.507 3.960 -0.000 0.000 0.280 267 G HA3 0.548 4.507 3.960 -0.000 0.000 0.280 267 G C -0.637 174.076 174.900 -0.312 0.000 1.386 267 G CA -0.767 43.964 45.100 -0.615 0.000 1.047 267 G HN 0.445 nan 8.290 nan 0.000 0.527 268 E N -1.504 118.659 120.200 -0.061 0.000 2.250 268 E HA 0.386 4.736 4.350 -0.000 0.000 0.269 268 E C -0.379 176.290 176.600 0.114 0.000 1.018 268 E CA -0.682 55.732 56.400 0.023 0.000 0.873 268 E CB 2.035 31.729 29.700 -0.010 0.000 1.134 268 E HN 0.112 nan 8.360 nan 0.000 0.403 269 V N 2.606 122.548 119.914 0.047 0.000 2.655 269 V HA 0.017 4.136 4.120 -0.000 0.000 0.300 269 V C 0.256 176.289 176.094 -0.102 0.000 1.044 269 V CA 0.384 62.658 62.300 -0.044 0.000 1.095 269 V CB 0.436 32.212 31.823 -0.078 0.000 0.952 269 V HN 0.560 nan 8.190 nan 0.000 0.485 270 K N 2.611 122.877 120.400 -0.223 0.000 2.185 270 K HA 0.765 5.085 4.320 -0.000 0.000 0.240 270 K C -0.080 176.442 176.600 -0.129 0.000 0.983 270 K CA -0.620 55.550 56.287 -0.195 0.000 0.873 270 K CB 1.488 33.808 32.500 -0.300 0.000 1.118 270 K HN 0.775 nan 8.250 nan 0.000 0.441 271 A N 1.608 124.409 122.820 -0.033 0.000 2.425 271 A HA 0.165 4.485 4.320 -0.000 0.000 0.249 271 A C -0.241 177.408 177.584 0.109 0.000 1.084 271 A CA -0.115 51.929 52.037 0.012 0.000 0.781 271 A CB 0.124 19.134 19.000 0.017 0.000 1.019 271 A HN 0.641 nan 8.150 nan 0.000 0.490 272 R N 2.045 122.569 120.500 0.039 0.000 2.441 272 R HA 0.398 4.738 4.340 -0.000 0.000 0.284 272 R C -1.841 174.488 176.300 0.050 0.000 1.070 272 R CA -1.180 54.933 56.100 0.021 0.000 1.047 272 R CB 0.249 30.510 30.300 -0.064 0.000 1.016 272 R HN 0.703 nan 8.270 nan 0.000 0.477 273 P HA 0.189 nan 4.420 nan 0.000 0.289 273 P C -0.827 176.523 177.300 0.083 0.000 1.299 273 P CA -0.554 62.598 63.100 0.086 0.000 0.766 273 P CB 0.464 32.234 31.700 0.117 0.000 1.226 274 A N 0.300 123.169 122.820 0.080 0.000 2.366 274 A HA 0.226 4.545 4.320 -0.000 0.000 0.249 274 A C 0.565 178.203 177.584 0.090 0.000 1.084 274 A CA -0.398 51.683 52.037 0.074 0.000 0.794 274 A CB -0.183 18.855 19.000 0.065 0.000 1.034 274 A HN 0.446 nan 8.150 nan 0.000 0.491 275 R N 0.213 120.764 120.500 0.085 0.000 2.590 275 R HA 0.215 4.555 4.340 -0.000 0.000 0.274 275 R C -0.016 176.356 176.300 0.119 0.000 1.061 275 R CA -0.097 56.062 56.100 0.098 0.000 1.081 275 R CB 0.502 30.853 30.300 0.086 0.000 0.984 275 R HN 0.717 nan 8.270 nan 0.000 0.448 276 I N 2.018 122.677 120.570 0.148 0.000 2.575 276 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 276 I C 0.667 176.911 176.117 0.211 0.000 1.085 276 I CA 0.177 61.581 61.300 0.174 0.000 1.403 276 I CB 0.999 39.127 38.000 0.214 0.000 1.409 276 I HN 0.727 nan 8.210 nan 0.000 0.557 277 T N 1.814 116.445 114.554 0.129 0.000 2.881 277 T HA 0.206 4.556 4.350 -0.000 0.000 0.278 277 T C 0.899 175.488 174.700 -0.184 0.000 0.982 277 T CA -0.462 61.675 62.100 0.062 0.000 0.989 277 T CB 1.480 70.360 68.868 0.020 0.000 1.058 277 T HN 0.778 nan 8.240 nan 0.000 0.529 278 E N 0.557 120.454 120.200 -0.506 0.000 2.058 278 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 278 E C 2.101 178.419 176.600 -0.470 0.000 0.997 278 E CA 1.599 57.301 56.400 -1.163 0.000 0.801 278 E CB -0.366 28.699 29.700 -1.058 0.000 0.746 278 E HN 0.663 nan 8.360 nan 0.000 0.450 279 S N 0.635 116.200 115.700 -0.224 0.000 2.370 279 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 279 S C 1.731 176.343 174.600 0.020 0.000 1.033 279 S CA 1.595 59.750 58.200 -0.076 0.000 1.011 279 S CB -0.292 62.879 63.200 -0.049 0.000 0.852 279 S HN 0.372 nan 8.310 nan 0.000 0.457 280 E N 0.140 120.356 120.200 0.028 0.000 2.106 280 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 280 E C 1.812 178.501 176.600 0.149 0.000 0.984 280 E CA 0.962 57.429 56.400 0.113 0.000 0.806 280 E CB -0.255 29.505 29.700 0.100 0.000 0.750 280 E HN 0.564 nan 8.360 nan 0.000 0.458 281 F N 1.825 121.741 119.950 -0.058 0.000 2.069 281 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 281 F C 1.949 177.756 175.800 0.013 0.000 1.113 281 F CA 1.409 59.394 58.000 -0.024 0.000 1.214 281 F CB -0.194 38.724 39.000 -0.137 0.000 0.978 281 F HN -0.108 nan 8.300 nan 0.000 0.474 282 L N -0.512 120.731 121.223 0.033 0.000 2.042 282 L HA -0.270 4.069 4.340 -0.000 0.000 0.210 282 L C 2.572 179.418 176.870 -0.040 0.000 1.076 282 L CA 1.653 56.482 54.840 -0.019 0.000 0.749 282 L CB -1.076 41.017 42.059 0.056 0.000 0.893 282 L HN 0.526 nan 8.230 nan 0.000 0.432 283 W N 1.293 122.538 121.300 -0.092 0.000 2.355 283 W HA -0.234 4.426 4.660 0.000 0.000 0.309 283 W C 2.314 178.777 176.519 -0.094 0.000 1.206 283 W CA 1.741 59.041 57.345 -0.076 0.000 1.284 283 W CB -0.206 29.223 29.460 -0.052 0.000 1.145 283 W HN 0.272 nan 8.180 nan 0.000 0.502 284 Q N -1.074 118.656 119.800 -0.117 0.000 2.079 284 Q HA -0.277 4.063 4.340 -0.000 0.000 0.200 284 Q C 2.130 177.959 176.000 -0.284 0.000 0.974 284 Q CA 2.008 57.703 55.803 -0.180 0.000 0.840 284 Q CB -0.635 28.108 28.738 0.008 0.000 0.898 284 Q HN 0.403 nan 8.270 nan 0.000 0.430 285 H N 1.160 119.958 119.070 -0.454 0.000 2.321 285 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 285 H C 1.501 176.611 175.328 -0.362 0.000 1.087 285 H CA 1.582 57.357 56.048 -0.455 0.000 1.319 285 H CB 0.058 29.407 29.762 -0.689 0.000 1.379 285 H HN 0.143 nan 8.280 nan 0.000 0.501 286 N N 0.337 118.795 118.700 -0.403 0.000 2.571 286 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 286 N C 1.075 176.278 175.510 -0.511 0.000 1.154 286 N CA 0.359 53.152 53.050 -0.428 0.000 0.907 286 N CB 0.120 38.432 38.487 -0.292 0.000 0.977 286 N HN 0.546 nan 8.380 nan 0.000 0.449 287 Q N 0.305 119.766 119.800 -0.566 0.000 2.432 287 Q HA -0.009 4.331 4.340 -0.000 0.000 0.205 287 Q C -0.135 175.648 176.000 -0.360 0.000 0.945 287 Q CA 0.499 55.999 55.803 -0.506 0.000 0.924 287 Q CB 0.105 28.555 28.738 -0.481 0.000 1.016 287 Q HN 0.223 nan 8.270 nan 0.000 0.503 288 D N 0.483 120.642 120.400 -0.403 0.000 2.443 288 D HA 0.138 4.777 4.640 -0.000 0.000 0.221 288 D C -1.925 174.084 176.300 -0.484 0.000 1.097 288 D CA -2.154 51.611 54.000 -0.391 0.000 0.865 288 D CB 1.612 42.185 40.800 -0.377 0.000 1.034 288 D HN -0.110 nan 8.370 nan 0.000 0.511 289 P HA -0.173 nan 4.420 nan 0.000 0.216 289 P C 1.663 178.482 177.300 -0.803 0.000 1.153 289 P CA 0.834 63.669 63.100 -0.442 0.000 0.858 289 P CB 0.130 31.695 31.700 -0.225 0.000 0.789 290 M N -0.158 118.623 119.600 -1.364 0.000 2.067 290 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 290 M C 1.947 177.628 176.300 -1.031 0.000 1.069 290 M CA 2.380 56.522 55.300 -1.929 0.000 1.117 290 M CB -1.293 30.342 32.600 -1.608 0.000 1.334 290 M HN -0.095 nan 8.290 nan 0.000 0.407 291 A N -0.164 122.244 122.820 -0.685 0.000 1.902 291 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 291 A C 2.236 179.546 177.584 -0.457 0.000 1.181 291 A CA 1.947 53.702 52.037 -0.471 0.000 0.623 291 A CB -1.164 17.615 19.000 -0.369 0.000 0.818 291 A HN 0.415 nan 8.150 nan 0.000 0.443 292 V N 0.634 120.229 119.914 -0.531 0.000 2.255 292 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 292 V C 2.274 178.249 176.094 -0.198 0.000 1.051 292 V CA 2.507 64.625 62.300 -0.303 0.000 1.018 292 V CB -0.880 30.770 31.823 -0.287 0.000 0.641 292 V HN 0.521 nan 8.190 nan 0.000 0.445 293 D N -0.254 119.984 120.400 -0.270 0.000 2.078 293 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 293 D C 2.297 178.452 176.300 -0.240 0.000 0.990 293 D CA 1.054 54.952 54.000 -0.170 0.000 0.827 293 D CB -0.321 40.460 40.800 -0.031 0.000 0.975 293 D HN 0.232 nan 8.370 nan 0.000 0.451 294 K N 0.312 120.420 120.400 -0.487 0.000 2.097 294 K HA -0.084 4.235 4.320 -0.000 0.000 0.206 294 K C 2.086 178.339 176.600 -0.579 0.000 1.049 294 K CA 0.229 56.078 56.287 -0.730 0.000 0.933 294 K CB -0.649 30.930 32.500 -1.535 0.000 0.717 294 K HN 0.160 nan 8.250 nan 0.000 0.442 295 L N 1.109 122.122 121.223 -0.350 0.000 1.994 295 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 295 L C 2.192 179.067 176.870 0.009 0.000 1.071 295 L CA 2.161 57.020 54.840 0.031 0.000 0.745 295 L CB -1.015 41.168 42.059 0.206 0.000 0.892 295 L HN 0.134 nan 8.230 nan 0.000 0.431 296 A N -0.844 121.991 122.820 0.024 0.000 1.908 296 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 296 A C 2.342 179.930 177.584 0.007 0.000 1.181 296 A CA 1.864 53.943 52.037 0.070 0.000 0.627 296 A CB -0.807 18.232 19.000 0.064 0.000 0.818 296 A HN 0.666 nan 8.150 nan 0.000 0.445 297 E N -0.512 119.654 120.200 -0.058 0.000 2.051 297 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 297 E C 2.105 178.634 176.600 -0.117 0.000 0.991 297 E CA 1.077 57.434 56.400 -0.073 0.000 0.799 297 E CB -0.468 29.179 29.700 -0.089 0.000 0.748 297 E HN 0.494 nan 8.360 nan 0.000 0.449 298 G N 1.348 110.044 108.800 -0.174 0.000 2.440 298 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 298 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 298 G C 1.606 176.288 174.900 -0.363 0.000 1.154 298 G CA 0.947 45.843 45.100 -0.339 0.000 0.767 298 G HN 0.266 nan 8.290 nan 0.000 0.552 299 I N -0.043 120.443 120.570 -0.140 0.000 2.252 299 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 299 I C 3.059 179.193 176.117 0.029 0.000 1.102 299 I CA 0.849 62.135 61.300 -0.023 0.000 1.385 299 I CB -0.210 37.790 38.000 0.001 0.000 1.064 299 I HN 0.089 nan 8.210 nan 0.000 0.414 300 R N 0.916 121.427 120.500 0.018 0.000 2.083 300 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 300 R C 2.325 178.649 176.300 0.040 0.000 1.137 300 R CA 1.487 57.611 56.100 0.041 0.000 0.951 300 R CB -0.309 30.007 30.300 0.026 0.000 0.851 300 R HN 0.375 nan 8.270 nan 0.000 0.434 301 K N -0.285 120.106 120.400 -0.015 0.000 2.026 301 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 301 K C 1.980 178.675 176.600 0.158 0.000 1.048 301 K CA 1.251 57.548 56.287 0.017 0.000 0.929 301 K CB -0.173 32.285 32.500 -0.070 0.000 0.713 301 K HN 0.046 nan 8.250 nan 0.000 0.439 302 F N 1.096 121.072 119.950 0.043 0.000 2.216 302 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 302 F C 2.452 178.272 175.800 0.034 0.000 1.085 302 F CA 0.639 58.664 58.000 0.040 0.000 1.326 302 F CB -1.066 37.952 39.000 0.030 0.000 1.027 302 F HN 0.029 nan 8.300 nan 0.000 0.497 303 A N 0.209 123.164 122.820 0.224 0.000 1.898 303 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 303 A C 2.354 180.004 177.584 0.110 0.000 1.181 303 A CA 1.363 53.482 52.037 0.137 0.000 0.620 303 A CB -0.965 18.101 19.000 0.110 0.000 0.819 303 A HN 0.333 nan 8.150 nan 0.000 0.442 304 I N -0.085 120.552 120.570 0.111 0.000 2.252 304 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 304 I C 1.763 177.935 176.117 0.091 0.000 1.102 304 I CA 1.388 62.741 61.300 0.087 0.000 1.385 304 I CB -0.448 37.598 38.000 0.077 0.000 1.064 304 I HN 0.260 nan 8.210 nan 0.000 0.414 305 D N 0.321 120.796 120.400 0.124 0.000 2.144 305 D HA -0.235 4.404 4.640 -0.000 0.000 0.199 305 D C 2.064 178.408 176.300 0.074 0.000 0.984 305 D CA 1.198 55.263 54.000 0.109 0.000 0.834 305 D CB -0.217 40.673 40.800 0.151 0.000 0.955 305 D HN 0.279 nan 8.370 nan 0.000 0.465 306 Q N 1.102 120.946 119.800 0.073 0.000 2.050 306 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 306 Q C 1.827 177.853 176.000 0.044 0.000 0.980 306 Q CA 1.547 57.378 55.803 0.046 0.000 0.840 306 Q CB -0.139 28.627 28.738 0.046 0.000 0.898 306 Q HN 0.299 nan 8.270 nan 0.000 0.424 307 E N -0.241 119.989 120.200 0.051 0.000 2.110 307 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 307 E C 1.955 178.579 176.600 0.040 0.000 0.988 307 E CA 1.256 57.682 56.400 0.043 0.000 0.804 307 E CB -0.016 29.712 29.700 0.046 0.000 0.745 307 E HN 0.282 nan 8.360 nan 0.000 0.458 308 K N 0.506 120.932 120.400 0.044 0.000 2.097 308 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 308 K C 2.235 178.857 176.600 0.036 0.000 1.049 308 K CA 0.719 57.030 56.287 0.040 0.000 0.933 308 K CB -0.122 32.405 32.500 0.046 0.000 0.717 308 K HN 0.152 nan 8.250 nan 0.000 0.442 309 L N 1.377 122.622 121.223 0.036 0.000 2.093 309 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 309 L C 1.997 178.884 176.870 0.029 0.000 1.085 309 L CA 1.488 56.346 54.840 0.031 0.000 0.755 309 L CB -0.077 41.998 42.059 0.027 0.000 0.904 309 L HN 0.242 nan 8.230 nan 0.000 0.435 310 E N -0.608 119.609 120.200 0.029 0.000 2.150 310 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 310 E C 2.015 178.631 176.600 0.027 0.000 0.985 310 E CA 0.512 56.929 56.400 0.027 0.000 0.814 310 E CB 0.103 29.819 29.700 0.027 0.000 0.752 310 E HN 0.249 nan 8.360 nan 0.000 0.466 311 K N 1.098 121.514 120.400 0.027 0.000 1.985 311 K HA -0.130 4.189 4.320 -0.000 0.000 0.210 311 K C 2.122 178.737 176.600 0.025 0.000 1.047 311 K CA 1.162 57.465 56.287 0.025 0.000 0.932 311 K CB -0.444 32.072 32.500 0.026 0.000 0.716 311 K HN 0.155 nan 8.250 nan 0.000 0.439 312 M N 0.592 120.208 119.600 0.027 0.000 2.082 312 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 312 M C 1.789 178.105 176.300 0.026 0.000 1.069 312 M CA 1.609 56.925 55.300 0.027 0.000 1.102 312 M CB -0.054 32.564 32.600 0.030 0.000 1.336 312 M HN 0.018 nan 8.290 nan 0.000 0.404 313 I N 0.273 120.859 120.570 0.027 0.000 2.286 313 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 313 I C 2.652 178.784 176.117 0.025 0.000 1.115 313 I CA 1.603 62.920 61.300 0.028 0.000 1.392 313 I CB -2.293 35.725 38.000 0.029 0.000 1.065 313 I HN 0.447 nan 8.210 nan 0.000 0.418 314 G N 1.047 109.861 108.800 0.023 0.000 2.440 314 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 314 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 314 G C 1.095 176.006 174.900 0.018 0.000 1.154 314 G CA 0.659 45.771 45.100 0.020 0.000 0.767 314 G HN 0.357 nan 8.290 nan 0.000 0.552 315 D N 0.163 120.574 120.400 0.019 0.000 2.371 315 D HA 0.046 4.686 4.640 -0.000 0.000 0.234 315 D C 1.890 178.201 176.300 0.017 0.000 1.049 315 D CA 0.326 54.336 54.000 0.017 0.000 0.907 315 D CB 0.269 41.079 40.800 0.017 0.000 0.891 315 D HN 0.352 nan 8.370 nan 0.000 0.531 316 L N -0.518 120.716 121.223 0.019 0.000 2.817 316 L HA 0.213 4.553 4.340 -0.000 0.000 0.248 316 L C 0.955 177.836 176.870 0.018 0.000 1.133 316 L CA 0.007 54.859 54.840 0.020 0.000 0.935 316 L CB 0.553 42.626 42.059 0.024 0.000 1.266 316 L HN -0.115 nan 8.230 nan 0.000 0.535 317 L N 0.000 121.233 121.223 0.017 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.848 54.840 0.013 0.000 0.813 317 L CB 0.000 42.067 42.059 0.013 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502