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 1bsv_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGSSCIYP KLAKQPMAES ELLQGTLEPT NEPYAIAKIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQNAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRELAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQDRF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.013 0.000 0.988 3 K CA 0.000 56.294 56.287 0.011 0.000 0.838 3 K CB 0.000 32.505 32.500 0.009 0.000 1.064 4 Q N 3.006 122.819 119.800 0.021 0.000 2.274 4 Q HA 0.103 4.444 4.340 0.001 0.000 0.280 4 Q C -0.722 175.299 176.000 0.035 0.000 1.047 4 Q CA 0.812 56.632 55.803 0.029 0.000 0.907 4 Q CB 0.619 29.381 28.738 0.040 0.000 1.171 4 Q HN 0.321 nan 8.270 nan 0.000 0.381 5 R N 2.218 122.737 120.500 0.032 0.000 2.204 5 R HA 0.367 4.708 4.340 0.001 0.000 0.341 5 R C -1.005 175.342 176.300 0.078 0.000 1.035 5 R CA -0.424 55.698 56.100 0.037 0.000 0.887 5 R CB 0.796 31.100 30.300 0.006 0.000 1.114 5 R HN 0.318 nan 8.270 nan 0.000 0.473 6 V N 4.977 124.956 119.914 0.109 0.000 2.398 6 V HA 0.282 4.403 4.120 0.001 0.000 0.286 6 V C -0.512 175.726 176.094 0.239 0.000 1.026 6 V CA -0.736 61.670 62.300 0.178 0.000 0.868 6 V CB 1.200 33.137 31.823 0.189 0.000 0.982 6 V HN 0.485 nan 8.190 nan 0.000 0.443 7 F N 6.682 126.697 119.950 0.108 0.000 2.404 7 F HA 0.644 5.172 4.527 0.003 0.000 0.354 7 F C -0.258 175.621 175.800 0.132 0.000 1.122 7 F CA -1.466 56.593 58.000 0.097 0.000 1.080 7 F CB 0.839 39.907 39.000 0.113 0.000 1.131 7 F HN 0.349 nan 8.300 nan 0.000 0.471 8 I N 6.867 127.255 120.570 -0.303 0.000 2.359 8 I HA 0.405 4.576 4.170 0.001 0.000 0.284 8 I C 0.058 175.741 176.117 -0.724 0.000 1.018 8 I CA -0.780 60.301 61.300 -0.366 0.000 1.173 8 I CB 1.082 38.988 38.000 -0.157 0.000 1.326 8 I HN 0.766 nan 8.210 nan 0.000 0.462 9 A N 4.547 126.812 122.820 -0.926 0.000 2.401 9 A HA 0.558 4.879 4.320 0.001 0.000 0.259 9 A C 1.125 178.554 177.584 -0.258 0.000 1.103 9 A CA 0.376 51.986 52.037 -0.713 0.000 0.789 9 A CB 0.136 18.854 19.000 -0.470 0.000 1.035 9 A HN 1.166 nan 8.150 nan 0.000 0.491 10 G N 2.221 110.946 108.800 -0.125 0.000 2.272 10 G HA2 -0.270 3.690 3.960 0.001 0.000 0.280 10 G HA3 -0.270 3.690 3.960 0.001 0.000 0.280 10 G C 0.295 175.108 174.900 -0.144 0.000 1.067 10 G CA 1.105 46.136 45.100 -0.115 0.000 0.902 10 G HN 1.949 nan 8.290 nan 0.000 0.500 11 H N -1.876 117.106 119.070 -0.148 0.000 2.545 11 H HA 0.184 4.741 4.556 0.001 0.000 0.282 11 H C 2.334 177.586 175.328 -0.126 0.000 1.020 11 H CA 1.121 57.086 56.048 -0.139 0.000 1.243 11 H CB 0.156 29.846 29.762 -0.118 0.000 1.377 11 H HN 0.336 nan 8.280 nan 0.000 0.581 12 R N 1.180 121.307 120.500 -0.623 0.000 2.246 12 R HA 0.185 4.526 4.340 0.001 0.000 0.199 12 R C 1.122 177.276 176.300 -0.243 0.000 0.984 12 R CA 0.623 56.464 56.100 -0.431 0.000 1.015 12 R CB -0.090 29.968 30.300 -0.404 0.000 0.930 12 R HN 0.457 nan 8.270 nan 0.000 0.475 13 G N 0.416 109.100 108.800 -0.192 0.000 2.653 13 G HA2 0.030 3.991 3.960 0.001 0.000 0.265 13 G HA3 0.030 3.991 3.960 0.001 0.000 0.265 13 G C 0.943 175.777 174.900 -0.110 0.000 1.237 13 G CA -0.419 44.615 45.100 -0.110 0.000 0.946 13 G HN 0.094 nan 8.290 nan 0.000 0.522 14 M N -0.207 119.359 119.600 -0.056 0.000 2.065 14 M HA -0.144 4.337 4.480 0.001 0.000 0.259 14 M C 2.329 178.569 176.300 -0.100 0.000 1.071 14 M CA 1.903 57.168 55.300 -0.058 0.000 1.109 14 M CB -0.287 32.280 32.600 -0.055 0.000 1.313 14 M HN 0.254 nan 8.290 nan 0.000 0.408 15 V N 0.158 120.014 119.914 -0.097 0.000 2.379 15 V HA -0.110 4.011 4.120 0.001 0.000 0.245 15 V C 2.633 178.658 176.094 -0.114 0.000 1.044 15 V CA 1.861 64.099 62.300 -0.103 0.000 1.036 15 V CB -1.782 29.985 31.823 -0.093 0.000 0.664 15 V HN 0.737 nan 8.190 nan 0.000 0.453 16 G N 0.746 109.476 108.800 -0.117 0.000 2.446 16 G HA2 -0.315 3.645 3.960 0.001 0.000 0.217 16 G HA3 -0.315 3.645 3.960 0.001 0.000 0.217 16 G C 1.906 176.729 174.900 -0.128 0.000 1.168 16 G CA 1.580 46.606 45.100 -0.123 0.000 0.771 16 G HN 0.639 nan 8.290 nan 0.000 0.551 17 S N 1.144 116.751 115.700 -0.155 0.000 2.399 17 S HA 0.159 4.630 4.470 0.001 0.000 0.231 17 S C 2.570 177.092 174.600 -0.129 0.000 1.022 17 S CA 1.514 59.611 58.200 -0.172 0.000 0.983 17 S CB -0.407 62.592 63.200 -0.335 0.000 0.803 17 S HN 0.625 nan 8.310 nan 0.000 0.480 18 A N 1.788 124.538 122.820 -0.116 0.000 1.930 18 A HA 0.177 4.498 4.320 0.001 0.000 0.217 18 A C 2.214 179.745 177.584 -0.088 0.000 1.175 18 A CA 1.247 53.239 52.037 -0.075 0.000 0.627 18 A CB -0.729 18.232 19.000 -0.065 0.000 0.815 18 A HN 0.585 nan 8.150 nan 0.000 0.443 19 I N -1.086 119.399 120.570 -0.140 0.000 2.252 19 I HA -0.204 3.967 4.170 0.001 0.000 0.245 19 I C 2.737 178.732 176.117 -0.203 0.000 1.102 19 I CA 1.140 62.306 61.300 -0.222 0.000 1.385 19 I CB -0.303 37.480 38.000 -0.362 0.000 1.064 19 I HN 0.320 nan 8.210 nan 0.000 0.414 20 R N 1.511 121.921 120.500 -0.150 0.000 2.073 20 R HA -0.158 4.183 4.340 0.001 0.000 0.234 20 R C 2.334 178.597 176.300 -0.062 0.000 1.134 20 R CA 1.590 57.630 56.100 -0.099 0.000 0.952 20 R CB -0.303 29.969 30.300 -0.047 0.000 0.850 20 R HN 0.292 nan 8.270 nan 0.000 0.433 21 R N 0.116 120.588 120.500 -0.046 0.000 2.105 21 R HA -0.150 4.191 4.340 0.001 0.000 0.239 21 R C 2.450 178.744 176.300 -0.009 0.000 1.135 21 R CA 1.928 58.021 56.100 -0.012 0.000 0.967 21 R CB -0.126 30.178 30.300 0.007 0.000 0.861 21 R HN 0.425 nan 8.270 nan 0.000 0.442 22 Q N -0.213 119.571 119.800 -0.026 0.000 2.269 22 Q HA 0.017 4.358 4.340 0.001 0.000 0.201 22 Q C 1.953 177.941 176.000 -0.020 0.000 0.946 22 Q CA 0.683 56.478 55.803 -0.012 0.000 0.877 22 Q CB 0.308 29.042 28.738 -0.007 0.000 0.963 22 Q HN 0.353 nan 8.270 nan 0.000 0.472 23 L N -0.100 121.091 121.223 -0.053 0.000 2.341 23 L HA -0.046 4.295 4.340 0.001 0.000 0.214 23 L C 1.965 178.824 176.870 -0.018 0.000 1.115 23 L CA 0.577 55.391 54.840 -0.044 0.000 0.820 23 L CB -0.046 41.959 42.059 -0.090 0.000 0.944 23 L HN 0.234 nan 8.230 nan 0.000 0.452 24 E N 0.450 120.639 120.200 -0.018 0.000 2.204 24 E HA -0.185 4.166 4.350 0.001 0.000 0.194 24 E C 1.051 177.655 176.600 0.006 0.000 0.989 24 E CA 0.604 57.001 56.400 -0.004 0.000 0.824 24 E CB 0.227 29.926 29.700 -0.001 0.000 0.756 24 E HN 0.479 nan 8.360 nan 0.000 0.477 25 Q N 0.970 120.775 119.800 0.009 0.000 2.404 25 Q HA 0.072 4.413 4.340 0.001 0.000 0.272 25 Q C -0.873 175.139 176.000 0.020 0.000 0.939 25 Q CA 0.125 55.938 55.803 0.017 0.000 0.945 25 Q CB -0.235 28.516 28.738 0.022 0.000 1.195 25 Q HN 0.121 nan 8.270 nan 0.000 0.415 26 R N -3.068 117.442 120.500 0.018 0.000 2.979 26 R HA 0.232 4.573 4.340 0.001 0.000 0.245 26 R C -0.033 176.279 176.300 0.019 0.000 1.104 26 R CA -0.663 55.449 56.100 0.021 0.000 1.056 26 R CB -0.180 30.136 30.300 0.027 0.000 1.265 26 R HN 0.116 nan 8.270 nan 0.000 0.470 27 G N 1.152 109.963 108.800 0.018 0.000 2.985 27 G HA2 -0.132 3.829 3.960 0.001 0.000 0.209 27 G HA3 -0.132 3.829 3.960 0.001 0.000 0.209 27 G C 0.574 175.484 174.900 0.018 0.000 1.165 27 G CA 0.493 45.602 45.100 0.016 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 D N 0.228 120.641 120.400 0.022 0.000 2.336 28 D HA 0.026 4.667 4.640 0.001 0.000 0.229 28 D C 0.341 176.657 176.300 0.026 0.000 1.061 28 D CA 0.034 54.048 54.000 0.023 0.000 0.875 28 D CB 0.265 41.081 40.800 0.027 0.000 0.904 28 D HN 0.107 nan 8.370 nan 0.000 0.525 29 V N 0.128 120.058 119.914 0.026 0.000 2.841 29 V HA 0.315 4.435 4.120 0.001 0.000 0.310 29 V C -0.645 175.464 176.094 0.024 0.000 1.090 29 V CA -1.002 61.316 62.300 0.031 0.000 0.930 29 V CB 2.616 34.462 31.823 0.038 0.000 1.014 29 V HN 0.025 nan 8.190 nan 0.000 0.425 30 E N 3.700 123.916 120.200 0.026 0.000 2.191 30 E HA 0.553 4.904 4.350 0.001 0.000 0.263 30 E C -1.509 175.107 176.600 0.027 0.000 0.881 30 E CA -0.614 55.797 56.400 0.018 0.000 0.757 30 E CB 1.569 31.276 29.700 0.011 0.000 1.147 30 E HN 0.598 nan 8.360 nan 0.000 0.414 31 L N 3.956 125.190 121.223 0.018 0.000 2.305 31 L HA 0.368 4.709 4.340 0.001 0.000 0.281 31 L C -0.458 176.429 176.870 0.027 0.000 1.085 31 L CA -0.852 54.002 54.840 0.023 0.000 0.813 31 L CB 1.394 43.448 42.059 -0.008 0.000 1.157 31 L HN 0.310 nan 8.230 nan 0.000 0.436 32 V N 5.620 125.584 119.914 0.083 0.000 2.334 32 V HA 0.452 4.573 4.120 0.001 0.000 0.281 32 V C 0.028 176.224 176.094 0.170 0.000 1.016 32 V CA -0.330 62.037 62.300 0.112 0.000 0.832 32 V CB 1.398 33.304 31.823 0.138 0.000 0.999 32 V HN 0.518 nan 8.190 nan 0.000 0.439 33 L N 5.080 126.303 121.223 -0.000 0.000 2.354 33 L HA 0.816 5.157 4.340 0.001 0.000 0.269 33 L C -0.412 176.376 176.870 -0.137 0.000 1.005 33 L CA -0.911 53.816 54.840 -0.189 0.000 0.819 33 L CB 2.438 44.095 42.059 -0.670 0.000 1.311 33 L HN 0.416 nan 8.230 nan 0.000 0.423 34 R N 0.415 120.882 120.500 -0.054 0.000 2.564 34 R HA 0.464 4.805 4.340 0.001 0.000 0.284 34 R C -0.547 175.847 176.300 0.155 0.000 1.031 34 R CA -0.604 55.489 56.100 -0.010 0.000 0.904 34 R CB 2.024 32.206 30.300 -0.197 0.000 1.199 34 R HN 0.786 nan 8.270 nan 0.000 0.443 35 T N -1.117 113.525 114.554 0.146 0.000 2.754 35 T HA 0.205 4.555 4.350 0.001 0.000 0.286 35 T C 1.190 175.912 174.700 0.036 0.000 0.997 35 T CA -0.595 61.583 62.100 0.128 0.000 0.982 35 T CB 1.048 69.964 68.868 0.080 0.000 1.027 35 T HN 0.623 nan 8.240 nan 0.000 0.529 36 R N 0.095 120.598 120.500 0.005 0.000 2.120 36 R HA -0.133 4.208 4.340 0.001 0.000 0.234 36 R C 1.210 177.505 176.300 -0.008 0.000 1.123 36 R CA 1.746 57.840 56.100 -0.009 0.000 0.975 36 R CB -0.462 29.825 30.300 -0.021 0.000 0.866 36 R HN 0.688 nan 8.270 nan 0.000 0.446 37 D N 0.333 120.731 120.400 -0.003 0.000 2.224 37 D HA -0.104 4.537 4.640 0.001 0.000 0.205 37 D C 1.465 177.763 176.300 -0.004 0.000 0.965 37 D CA 1.049 55.048 54.000 -0.002 0.000 0.852 37 D CB 0.071 40.871 40.800 0.001 0.000 0.947 37 D HN 0.456 nan 8.370 nan 0.000 0.494 38 E N -0.539 119.657 120.200 -0.006 0.000 2.170 38 E HA 0.014 4.365 4.350 0.001 0.000 0.191 38 E C 0.300 176.873 176.600 -0.046 0.000 0.981 38 E CA 0.243 56.631 56.400 -0.019 0.000 0.830 38 E CB 0.618 30.308 29.700 -0.018 0.000 0.775 38 E HN 0.003 nan 8.360 nan 0.000 0.470 39 L N 1.298 122.485 121.223 -0.060 0.000 2.541 39 L HA 0.309 4.650 4.340 0.001 0.000 0.266 39 L C -1.503 175.338 176.870 -0.049 0.000 0.966 39 L CA -0.669 54.115 54.840 -0.092 0.000 0.871 39 L CB 1.625 43.536 42.059 -0.246 0.000 1.232 39 L HN -0.225 nan 8.230 nan 0.000 0.408 40 N N 4.562 123.251 118.700 -0.018 0.000 2.402 40 N HA 0.231 4.972 4.740 0.001 0.000 0.252 40 N C 0.798 176.318 175.510 0.017 0.000 1.118 40 N CA -0.047 53.005 53.050 0.003 0.000 0.945 40 N CB 0.664 39.160 38.487 0.015 0.000 1.147 40 N HN 0.786 nan 8.380 nan 0.000 0.495 41 L N 3.095 124.330 121.223 0.020 0.000 2.450 41 L HA -0.086 4.255 4.340 0.001 0.000 0.224 41 L C 1.608 178.504 176.870 0.044 0.000 1.149 41 L CA 0.646 55.513 54.840 0.045 0.000 0.816 41 L CB -0.144 41.947 42.059 0.053 0.000 0.932 41 L HN 0.589 nan 8.230 nan 0.000 0.449 42 L N -0.975 120.268 121.223 0.033 0.000 2.341 42 L HA -0.014 4.327 4.340 0.001 0.000 0.214 42 L C 0.713 177.618 176.870 0.059 0.000 1.115 42 L CA 0.191 55.048 54.840 0.029 0.000 0.820 42 L CB -0.168 41.920 42.059 0.048 0.000 0.944 42 L HN 0.137 nan 8.230 nan 0.000 0.452 43 D N -0.418 120.023 120.400 0.068 0.000 2.352 43 D HA 0.061 4.702 4.640 0.001 0.000 0.245 43 D C 1.072 177.441 176.300 0.115 0.000 1.224 43 D CA 0.150 54.198 54.000 0.081 0.000 0.879 43 D CB 1.378 42.218 40.800 0.066 0.000 1.057 43 D HN -0.096 nan 8.370 nan 0.000 0.491 44 S N 3.352 119.129 115.700 0.127 0.000 2.359 44 S HA -0.263 4.208 4.470 0.001 0.000 0.223 44 S C 2.350 177.102 174.600 0.255 0.000 1.039 44 S CA 1.911 60.230 58.200 0.199 0.000 1.042 44 S CB -0.245 63.037 63.200 0.137 0.000 0.915 44 S HN 0.719 nan 8.310 nan 0.000 0.439 45 R N 1.147 121.729 120.500 0.137 0.000 2.081 45 R HA 0.182 4.522 4.340 0.001 0.000 0.235 45 R C 2.481 178.875 176.300 0.157 0.000 1.131 45 R CA 1.862 58.031 56.100 0.116 0.000 0.960 45 R CB -1.647 28.688 30.300 0.059 0.000 0.856 45 R HN 0.517 nan 8.270 nan 0.000 0.436 46 A N 0.365 123.264 122.820 0.132 0.000 1.902 46 A HA 0.019 4.340 4.320 0.001 0.000 0.217 46 A C 2.586 180.268 177.584 0.163 0.000 1.181 46 A CA 1.692 53.798 52.037 0.116 0.000 0.623 46 A CB -0.438 18.605 19.000 0.071 0.000 0.818 46 A HN 0.353 nan 8.150 nan 0.000 0.443 47 V N -0.578 119.456 119.914 0.201 0.000 2.358 47 V HA -0.258 3.863 4.120 0.001 0.000 0.246 47 V C 2.366 178.666 176.094 0.343 0.000 1.047 47 V CA 2.408 64.864 62.300 0.259 0.000 1.035 47 V CB -1.114 30.854 31.823 0.242 0.000 0.658 47 V HN 0.700 nan 8.190 nan 0.000 0.452 48 H N 0.004 119.204 119.070 0.217 0.000 2.357 48 H HA -0.116 4.440 4.556 0.001 0.000 0.301 48 H C 2.199 177.611 175.328 0.140 0.000 1.082 48 H CA 1.722 57.872 56.048 0.169 0.000 1.342 48 H CB -0.259 29.555 29.762 0.087 0.000 1.389 48 H HN 0.383 nan 8.280 nan 0.000 0.511 49 D N -0.166 120.372 120.400 0.230 0.000 2.123 49 D HA -0.171 4.470 4.640 0.001 0.000 0.196 49 D C 1.970 178.321 176.300 0.085 0.000 0.992 49 D CA 0.866 54.943 54.000 0.128 0.000 0.833 49 D CB -0.534 40.328 40.800 0.104 0.000 0.954 49 D HN 0.294 nan 8.370 nan 0.000 0.455 50 F N 0.381 120.301 119.950 -0.050 0.000 2.075 50 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 50 F C 1.991 177.639 175.800 -0.253 0.000 1.113 50 F CA 1.232 59.111 58.000 -0.201 0.000 1.218 50 F CB -0.545 38.254 39.000 -0.334 0.000 0.984 50 F HN -0.152 nan 8.300 nan 0.000 0.472 51 F N 0.561 120.305 119.950 -0.343 0.000 2.269 51 F HA -0.051 4.476 4.527 0.001 0.000 0.301 51 F C 2.491 178.085 175.800 -0.342 0.000 1.082 51 F CA 1.147 58.876 58.000 -0.451 0.000 1.360 51 F CB -1.034 37.819 39.000 -0.245 0.000 1.041 51 F HN 0.124 nan 8.300 nan 0.000 0.512 52 A N -1.240 121.549 122.820 -0.052 0.000 1.930 52 A HA -0.075 4.246 4.320 0.001 0.000 0.215 52 A C 2.321 179.833 177.584 -0.120 0.000 1.176 52 A CA 1.685 53.687 52.037 -0.058 0.000 0.632 52 A CB -0.746 18.253 19.000 -0.002 0.000 0.819 52 A HN 0.267 nan 8.150 nan 0.000 0.445 53 S N -0.124 115.471 115.700 -0.175 0.000 2.388 53 S HA 0.028 4.499 4.470 0.001 0.000 0.223 53 S C 0.726 175.179 174.600 -0.246 0.000 1.034 53 S CA 0.360 58.455 58.200 -0.174 0.000 0.963 53 S CB -0.088 63.028 63.200 -0.140 0.000 0.827 53 S HN 0.554 nan 8.310 nan 0.000 0.481 54 E N 1.099 121.035 120.200 -0.439 0.000 2.314 54 E HA 0.511 4.862 4.350 0.001 0.000 0.262 54 E C 0.255 176.657 176.600 -0.331 0.000 1.093 54 E CA -0.208 55.919 56.400 -0.455 0.000 0.908 54 E CB 0.436 29.650 29.700 -0.811 0.000 1.091 54 E HN 0.197 nan 8.360 nan 0.000 0.425 55 R N 2.109 122.472 120.500 -0.228 0.000 2.423 55 R HA 0.295 4.635 4.340 0.001 0.000 0.293 55 R C -0.025 176.207 176.300 -0.112 0.000 1.196 55 R CA -0.480 55.536 56.100 -0.140 0.000 1.262 55 R CB -0.630 29.614 30.300 -0.093 0.000 1.116 55 R HN 0.281 nan 8.270 nan 0.000 0.566 56 I N 1.891 122.398 120.570 -0.104 0.000 2.395 56 I HA 0.217 4.388 4.170 0.001 0.000 0.289 56 I C 0.002 176.142 176.117 0.038 0.000 1.023 56 I CA -0.524 60.766 61.300 -0.016 0.000 1.350 56 I CB 1.716 39.742 38.000 0.045 0.000 1.409 56 I HN 0.564 nan 8.210 nan 0.000 0.507 57 D N 3.810 124.239 120.400 0.048 0.000 2.394 57 D HA 0.083 4.723 4.640 0.001 0.000 0.226 57 D C 0.358 176.686 176.300 0.047 0.000 0.990 57 D CA 0.754 54.776 54.000 0.037 0.000 0.902 57 D CB 0.880 41.694 40.800 0.023 0.000 1.038 57 D HN 0.569 nan 8.370 nan 0.000 0.499 58 Q N 0.239 120.084 119.800 0.075 0.000 2.421 58 Q HA 0.587 4.928 4.340 0.001 0.000 0.280 58 Q C -1.323 174.739 176.000 0.103 0.000 1.085 58 Q CA -0.674 55.151 55.803 0.037 0.000 0.807 58 Q CB 3.746 32.487 28.738 0.005 0.000 1.405 58 Q HN -0.204 nan 8.270 nan 0.000 0.419 59 V N 1.846 121.760 119.914 -0.000 0.000 2.577 59 V HA 0.359 4.479 4.120 0.001 0.000 0.303 59 V C -1.620 174.391 176.094 -0.139 0.000 1.042 59 V CA -0.727 61.617 62.300 0.072 0.000 0.872 59 V CB 1.250 33.181 31.823 0.179 0.000 0.998 59 V HN 0.664 nan 8.190 nan 0.000 0.423 60 Y N 4.712 124.963 120.300 -0.081 0.000 2.417 60 Y HA 0.480 5.030 4.550 0.001 0.000 0.336 60 Y C 0.016 175.820 175.900 -0.160 0.000 0.961 60 Y CA -0.659 57.375 58.100 -0.111 0.000 1.215 60 Y CB 1.644 40.035 38.460 -0.116 0.000 1.120 60 Y HN 0.490 nan 8.280 nan 0.000 0.499 61 L N 4.478 125.702 121.223 0.002 0.000 2.375 61 L HA 0.446 4.787 4.340 0.001 0.000 0.276 61 L C 0.576 177.417 176.870 -0.048 0.000 1.162 61 L CA 0.043 54.878 54.840 -0.007 0.000 0.991 61 L CB -0.243 41.881 42.059 0.108 0.000 1.315 61 L HN 0.715 nan 8.230 nan 0.000 0.431 62 A N 4.102 126.875 122.820 -0.078 0.000 2.503 62 A HA 0.714 5.035 4.320 0.001 0.000 0.263 62 A C 0.863 178.399 177.584 -0.080 0.000 1.258 62 A CA 0.253 52.235 52.037 -0.091 0.000 0.936 62 A CB -0.067 18.879 19.000 -0.090 0.000 1.070 62 A HN 0.685 nan 8.150 nan 0.000 0.522 63 A N 0.310 123.092 122.820 -0.063 0.000 2.331 63 A HA 0.791 5.112 4.320 0.001 0.000 0.283 63 A C 0.215 177.800 177.584 0.001 0.000 1.142 63 A CA 0.388 52.402 52.037 -0.038 0.000 0.812 63 A CB 0.331 19.313 19.000 -0.031 0.000 1.074 63 A HN 1.728 nan 8.150 nan 0.000 0.497 64 A N 1.767 124.594 122.820 0.012 0.000 2.586 64 A HA 0.641 4.961 4.320 0.001 0.000 0.291 64 A C -0.937 176.672 177.584 0.041 0.000 1.062 64 A CA -0.719 51.356 52.037 0.063 0.000 0.666 64 A CB 0.822 19.898 19.000 0.126 0.000 1.281 64 A HN 0.961 nan 8.150 nan 0.000 0.421 65 K N 1.102 121.532 120.400 0.050 0.000 2.268 65 K HA 0.607 4.927 4.320 0.001 0.000 0.276 65 K C -1.229 175.390 176.600 0.032 0.000 1.080 65 K CA -0.004 56.218 56.287 -0.108 0.000 0.910 65 K CB 0.554 32.878 32.500 -0.294 0.000 1.163 65 K HN 0.591 nan 8.250 nan 0.000 0.465 66 V N 2.720 122.669 119.914 0.057 0.000 2.815 66 V HA 0.928 5.049 4.120 0.001 0.000 0.314 66 V C 0.408 176.649 176.094 0.245 0.000 1.064 66 V CA -0.297 62.090 62.300 0.146 0.000 0.952 66 V CB 1.818 33.690 31.823 0.081 0.000 1.020 66 V HN 0.927 nan 8.190 nan 0.000 0.439 67 G N 0.754 109.676 108.800 0.203 0.000 2.441 67 G HA2 0.609 4.570 3.960 0.001 0.000 0.294 67 G HA3 0.609 4.570 3.960 0.001 0.000 0.294 67 G C -0.470 174.387 174.900 -0.071 0.000 1.393 67 G CA 0.015 45.207 45.100 0.153 0.000 0.796 67 G HN 1.025 nan 8.290 nan 0.000 0.494 68 G N -1.289 107.420 108.800 -0.151 0.000 2.532 68 G HA2 0.486 4.447 3.960 0.001 0.000 0.291 68 G HA3 0.486 4.447 3.960 0.001 0.000 0.291 68 G C 1.221 175.991 174.900 -0.218 0.000 1.349 68 G CA -0.463 44.449 45.100 -0.314 0.000 1.038 68 G HN 0.613 nan 8.290 nan 0.000 0.518 69 I N -0.641 119.816 120.570 -0.187 0.000 2.151 69 I HA -0.214 3.957 4.170 0.001 0.000 0.243 69 I C 2.799 178.853 176.117 -0.105 0.000 1.080 69 I CA 0.874 62.098 61.300 -0.127 0.000 1.339 69 I CB -0.267 37.685 38.000 -0.080 0.000 1.039 69 I HN 0.160 nan 8.210 nan 0.000 0.409 70 V N 0.846 120.717 119.914 -0.072 0.000 2.295 70 V HA -0.294 3.826 4.120 0.001 0.000 0.246 70 V C 2.679 178.766 176.094 -0.011 0.000 1.049 70 V CA 2.019 64.296 62.300 -0.037 0.000 1.024 70 V CB -1.029 30.791 31.823 -0.004 0.000 0.648 70 V HN 0.508 nan 8.190 nan 0.000 0.447 71 A N 0.422 123.273 122.820 0.051 0.000 1.877 71 A HA -0.268 4.052 4.320 0.001 0.000 0.216 71 A C 2.018 179.613 177.584 0.019 0.000 1.186 71 A CA 2.365 54.557 52.037 0.257 0.000 0.620 71 A CB -0.885 18.339 19.000 0.373 0.000 0.822 71 A HN 0.625 nan 8.150 nan 0.000 0.443 72 N N 0.343 118.792 118.700 -0.419 0.000 2.205 72 N HA -0.117 4.624 4.740 0.001 0.000 0.186 72 N C 1.410 176.759 175.510 -0.268 0.000 1.015 72 N CA 1.480 54.125 53.050 -0.675 0.000 0.862 72 N CB -0.143 37.992 38.487 -0.587 0.000 0.986 72 N HN 0.481 nan 8.380 nan 0.000 0.429 73 N N -1.081 117.525 118.700 -0.156 0.000 2.415 73 N HA 0.047 4.788 4.740 0.001 0.000 0.176 73 N C 0.919 176.367 175.510 -0.103 0.000 1.042 73 N CA 0.767 53.758 53.050 -0.098 0.000 0.902 73 N CB 0.228 38.665 38.487 -0.083 0.000 0.986 73 N HN 0.229 nan 8.380 nan 0.000 0.447 74 T N -0.636 113.828 114.554 -0.149 0.000 2.976 74 T HA 0.048 4.399 4.350 0.001 0.000 0.257 74 T C 0.258 174.687 174.700 -0.452 0.000 1.051 74 T CA 0.772 62.654 62.100 -0.364 0.000 1.141 74 T CB 0.009 68.533 68.868 -0.573 0.000 0.881 74 T HN 0.204 nan 8.240 nan 0.000 0.461 75 Y N 1.214 121.615 120.300 0.168 0.000 2.557 75 Y HA 0.305 4.856 4.550 0.002 0.000 0.352 75 Y C -1.755 174.359 175.900 0.357 0.000 0.918 75 Y CA -2.725 55.525 58.100 0.250 0.000 1.232 75 Y CB 0.461 39.103 38.460 0.303 0.000 1.235 75 Y HN 0.118 nan 8.280 nan 0.000 0.596 76 P HA -0.275 nan 4.420 nan 0.000 0.215 76 P C 1.493 178.972 177.300 0.298 0.000 1.153 76 P CA 2.077 65.327 63.100 0.250 0.000 0.853 76 P CB 0.407 32.175 31.700 0.114 0.000 0.788 77 A N 0.579 123.541 122.820 0.236 0.000 1.902 77 A HA -0.199 4.122 4.320 0.001 0.000 0.217 77 A C 2.006 179.741 177.584 0.252 0.000 1.181 77 A CA 2.163 54.323 52.037 0.204 0.000 0.623 77 A CB -1.344 17.733 19.000 0.129 0.000 0.818 77 A HN 0.093 nan 8.150 nan 0.000 0.443 78 D N -0.879 119.676 120.400 0.257 0.000 2.144 78 D HA -0.106 4.535 4.640 0.001 0.000 0.199 78 D C 1.539 177.918 176.300 0.131 0.000 0.984 78 D CA 1.033 55.135 54.000 0.170 0.000 0.834 78 D CB -0.427 40.405 40.800 0.053 0.000 0.955 78 D HN 0.509 nan 8.370 nan 0.000 0.465 79 F N 0.534 120.594 119.950 0.183 0.000 2.146 79 F HA 0.006 4.535 4.527 0.002 0.000 0.298 79 F C 2.375 178.295 175.800 0.199 0.000 1.096 79 F CA 0.505 58.620 58.000 0.192 0.000 1.275 79 F CB -0.229 38.887 39.000 0.194 0.000 1.008 79 F HN -0.093 nan 8.300 nan 0.000 0.480 80 I N -1.382 119.405 120.570 0.360 0.000 2.277 80 I HA -0.294 3.877 4.170 0.001 0.000 0.243 80 I C 2.450 178.680 176.117 0.189 0.000 1.094 80 I CA 1.183 62.627 61.300 0.241 0.000 1.393 80 I CB -0.268 37.850 38.000 0.197 0.000 1.078 80 I HN 0.168 nan 8.210 nan 0.000 0.417 81 Y N 1.654 122.016 120.300 0.103 0.000 2.114 81 Y HA -0.322 4.228 4.550 0.001 0.000 0.284 81 Y C 2.576 178.507 175.900 0.052 0.000 1.143 81 Y CA 2.076 60.216 58.100 0.067 0.000 1.135 81 Y CB -0.458 38.036 38.460 0.056 0.000 0.980 81 Y HN 0.247 nan 8.280 nan 0.000 0.499 82 Q N -0.125 119.671 119.800 -0.007 0.000 2.084 82 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 82 Q C 2.019 177.952 176.000 -0.111 0.000 0.978 82 Q CA 1.458 57.191 55.803 -0.116 0.000 0.844 82 Q CB -0.212 28.519 28.738 -0.012 0.000 0.898 82 Q HN 0.551 nan 8.270 nan 0.000 0.426 83 N N 0.205 118.898 118.700 -0.012 0.000 2.188 83 N HA -0.091 4.650 4.740 0.001 0.000 0.184 83 N C 1.722 177.216 175.510 -0.027 0.000 1.018 83 N CA 1.078 54.144 53.050 0.027 0.000 0.858 83 N CB -0.072 38.483 38.487 0.114 0.000 0.989 83 N HN 0.283 nan 8.380 nan 0.000 0.426 84 M N 0.036 119.592 119.600 -0.072 0.000 2.117 84 M HA -0.079 4.402 4.480 0.001 0.000 0.262 84 M C 2.005 178.217 176.300 -0.147 0.000 1.065 84 M CA 1.245 56.487 55.300 -0.097 0.000 1.114 84 M CB -0.061 32.490 32.600 -0.082 0.000 1.361 84 M HN 0.060 nan 8.290 nan 0.000 0.408 85 M N -0.020 119.418 119.600 -0.271 0.000 2.099 85 M HA -0.137 4.344 4.480 0.001 0.000 0.262 85 M C 2.192 178.428 176.300 -0.107 0.000 1.067 85 M CA 1.794 56.948 55.300 -0.242 0.000 1.124 85 M CB -1.041 31.309 32.600 -0.416 0.000 1.353 85 M HN 0.292 nan 8.290 nan 0.000 0.410 86 I N -0.045 120.475 120.570 -0.084 0.000 2.163 86 I HA -0.321 3.850 4.170 0.001 0.000 0.243 86 I C 2.252 178.374 176.117 0.009 0.000 1.085 86 I CA 1.444 62.738 61.300 -0.011 0.000 1.347 86 I CB -0.447 37.557 38.000 0.007 0.000 1.044 86 I HN 0.377 nan 8.210 nan 0.000 0.408 87 E N 0.513 120.710 120.200 -0.006 0.000 2.017 87 E HA -0.187 4.164 4.350 0.001 0.000 0.193 87 E C 2.341 178.892 176.600 -0.082 0.000 0.997 87 E CA 1.790 58.167 56.400 -0.038 0.000 0.804 87 E CB -0.095 29.551 29.700 -0.091 0.000 0.757 87 E HN 0.337 nan 8.360 nan 0.000 0.448 88 S N 0.806 116.465 115.700 -0.069 0.000 2.359 88 S HA -0.216 4.255 4.470 0.001 0.000 0.223 88 S C 1.707 176.310 174.600 0.004 0.000 1.039 88 S CA 1.591 59.766 58.200 -0.041 0.000 1.042 88 S CB -0.535 62.646 63.200 -0.031 0.000 0.915 88 S HN 0.292 nan 8.310 nan 0.000 0.439 89 N N 0.837 119.554 118.700 0.029 0.000 2.043 89 N HA -0.059 4.681 4.740 0.001 0.000 0.193 89 N C 1.782 177.295 175.510 0.006 0.000 1.037 89 N CA 1.466 54.566 53.050 0.083 0.000 0.851 89 N CB -0.290 38.258 38.487 0.101 0.000 1.027 89 N HN 0.300 nan 8.380 nan 0.000 0.422 90 I N 1.089 121.667 120.570 0.013 0.000 2.142 90 I HA -0.243 3.928 4.170 0.001 0.000 0.240 90 I C 2.110 178.069 176.117 -0.263 0.000 1.078 90 I CA 1.122 62.423 61.300 0.001 0.000 1.343 90 I CB -0.275 37.807 38.000 0.137 0.000 1.046 90 I HN 0.146 nan 8.210 nan 0.000 0.405 91 I N -0.164 120.246 120.570 -0.267 0.000 2.226 91 I HA -0.363 3.808 4.170 0.001 0.000 0.245 91 I C 2.705 178.548 176.117 -0.458 0.000 1.100 91 I CA 1.535 62.568 61.300 -0.445 0.000 1.374 91 I CB -0.640 37.098 38.000 -0.435 0.000 1.057 91 I HN 0.359 nan 8.210 nan 0.000 0.413 92 H N 0.915 119.756 119.070 -0.383 0.000 2.363 92 H HA -0.092 4.465 4.556 0.001 0.000 0.301 92 H C 2.277 177.461 175.328 -0.240 0.000 1.074 92 H CA 1.373 57.297 56.048 -0.207 0.000 1.354 92 H CB 0.333 30.126 29.762 0.052 0.000 1.397 92 H HN 0.328 nan 8.280 nan 0.000 0.516 93 A N 1.257 123.755 122.820 -0.537 0.000 1.902 93 A HA -0.117 4.204 4.320 0.001 0.000 0.217 93 A C 2.659 179.655 177.584 -0.979 0.000 1.181 93 A CA 1.605 53.057 52.037 -0.975 0.000 0.623 93 A CB -1.014 17.371 19.000 -1.026 0.000 0.818 93 A HN 0.564 nan 8.150 nan 0.000 0.443 94 A N -0.868 121.273 122.820 -1.131 0.000 1.865 94 A HA -0.274 4.046 4.320 0.001 0.000 0.217 94 A C 2.179 179.515 177.584 -0.412 0.000 1.191 94 A CA 1.918 53.377 52.037 -0.963 0.000 0.623 94 A CB -1.119 17.458 19.000 -0.706 0.000 0.826 94 A HN 0.796 nan 8.150 nan 0.000 0.444 95 H N -0.667 118.209 119.070 -0.324 0.000 2.321 95 H HA -0.132 4.425 4.556 0.002 0.000 0.300 95 H C 1.920 177.088 175.328 -0.268 0.000 1.087 95 H CA 1.826 57.769 56.048 -0.176 0.000 1.319 95 H CB -0.109 29.599 29.762 -0.090 0.000 1.379 95 H HN 0.460 nan 8.280 nan 0.000 0.501 96 Q N 0.507 119.983 119.800 -0.540 0.000 2.234 96 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 96 Q C 0.717 176.509 176.000 -0.346 0.000 0.980 96 Q CA 1.202 56.720 55.803 -0.475 0.000 0.869 96 Q CB -0.262 28.287 28.738 -0.316 0.000 0.912 96 Q HN 0.600 nan 8.270 nan 0.000 0.436 97 N N 0.529 119.038 118.700 -0.317 0.000 2.275 97 N HA 0.033 4.774 4.740 0.001 0.000 0.236 97 N C -0.907 174.505 175.510 -0.165 0.000 1.154 97 N CA -0.064 52.870 53.050 -0.195 0.000 0.866 97 N CB 0.776 39.194 38.487 -0.115 0.000 1.093 97 N HN -0.015 nan 8.380 nan 0.000 0.515 98 D N -0.333 119.936 120.400 -0.218 0.000 2.945 98 D HA -0.143 4.498 4.640 0.001 0.000 0.225 98 D C -0.772 175.487 176.300 -0.068 0.000 1.158 98 D CA 0.553 54.465 54.000 -0.146 0.000 0.805 98 D CB -1.053 39.679 40.800 -0.114 0.000 1.098 98 D HN 0.063 nan 8.370 nan 0.000 0.426 99 V N 1.330 121.214 119.914 -0.051 0.000 2.427 99 V HA 0.090 4.211 4.120 0.001 0.000 0.268 99 V C 1.431 177.590 176.094 0.109 0.000 1.046 99 V CA 0.078 62.392 62.300 0.022 0.000 0.970 99 V CB 1.437 33.275 31.823 0.024 0.000 1.001 99 V HN 0.081 nan 8.190 nan 0.000 0.476 100 N N 3.711 122.460 118.700 0.082 0.000 2.405 100 N HA 0.067 4.808 4.740 0.001 0.000 0.175 100 N C 0.504 176.100 175.510 0.145 0.000 1.051 100 N CA 0.590 53.691 53.050 0.084 0.000 0.899 100 N CB 0.367 38.837 38.487 -0.028 0.000 1.000 100 N HN 0.603 nan 8.380 nan 0.000 0.451 101 K N 0.646 121.103 120.400 0.094 0.000 2.274 101 K HA 0.420 4.741 4.320 0.001 0.000 0.262 101 K C -1.493 175.076 176.600 -0.052 0.000 0.961 101 K CA -0.618 55.676 56.287 0.011 0.000 0.833 101 K CB 2.104 34.557 32.500 -0.078 0.000 1.102 101 K HN 0.018 nan 8.250 nan 0.000 0.436 102 L N 3.598 124.757 121.223 -0.107 0.000 2.505 102 L HA 0.480 4.821 4.340 0.001 0.000 0.259 102 L C -2.102 174.618 176.870 -0.249 0.000 0.952 102 L CA -1.008 53.664 54.840 -0.280 0.000 0.840 102 L CB 1.740 43.422 42.059 -0.629 0.000 1.358 102 L HN 0.528 nan 8.230 nan 0.000 0.409 103 L N 3.947 124.994 121.223 -0.294 0.000 2.343 103 L HA 0.550 4.890 4.340 0.001 0.000 0.278 103 L C -1.473 175.377 176.870 -0.033 0.000 0.996 103 L CA -0.092 54.629 54.840 -0.198 0.000 0.831 103 L CB 1.441 43.291 42.059 -0.349 0.000 1.232 103 L HN 0.534 nan 8.230 nan 0.000 0.413 104 F N 5.844 125.733 119.950 -0.102 0.000 2.410 104 F HA 0.574 5.102 4.527 0.001 0.000 0.349 104 F C -1.025 174.757 175.800 -0.030 0.000 1.117 104 F CA -0.746 57.213 58.000 -0.069 0.000 1.104 104 F CB 0.931 39.895 39.000 -0.060 0.000 1.122 104 F HN 0.311 nan 8.300 nan 0.000 0.483 105 L N 7.315 128.085 121.223 -0.754 0.000 2.255 105 L HA 0.457 4.798 4.340 0.001 0.000 0.289 105 L C 0.774 177.104 176.870 -0.901 0.000 1.046 105 L CA -0.406 54.074 54.840 -0.599 0.000 0.816 105 L CB 0.598 42.460 42.059 -0.327 0.000 1.197 105 L HN 0.865 nan 8.230 nan 0.000 0.427 106 G N 1.643 110.085 108.800 -0.596 0.000 2.829 106 G HA2 0.533 4.494 3.960 0.001 0.000 0.173 106 G HA3 0.533 4.494 3.960 0.001 0.000 0.173 106 G C -0.574 174.198 174.900 -0.213 0.000 1.476 106 G CA -0.185 44.664 45.100 -0.419 0.000 1.072 106 G HN 0.492 nan 8.290 nan 0.000 0.577 107 S N -2.947 112.673 115.700 -0.133 0.000 2.587 107 S HA 0.395 4.866 4.470 0.001 0.000 0.269 107 S C 0.827 175.413 174.600 -0.023 0.000 1.154 107 S CA 0.497 58.679 58.200 -0.030 0.000 0.824 107 S CB 1.057 64.310 63.200 0.089 0.000 1.118 107 S HN 1.144 nan 8.310 nan 0.000 0.462 108 S N 0.301 116.032 115.700 0.051 0.000 2.528 108 S HA 0.017 4.488 4.470 0.001 0.000 0.219 108 S C 1.683 176.359 174.600 0.127 0.000 0.985 108 S CA 0.807 59.087 58.200 0.134 0.000 0.914 108 S CB -0.973 62.318 63.200 0.152 0.000 0.776 108 S HN 0.652 nan 8.310 nan 0.000 0.526 109 C N 1.598 120.953 119.300 0.092 0.000 2.422 109 C HA 0.194 4.655 4.460 0.001 0.000 0.286 109 C C 2.307 177.326 174.990 0.048 0.000 1.412 109 C CA 0.024 59.105 59.018 0.106 0.000 1.786 109 C CB -1.621 26.232 27.740 0.189 0.000 1.835 109 C HN 0.625 nan 8.230 nan 0.000 0.533 110 I N -0.940 119.590 120.570 -0.066 0.000 2.614 110 I HA -0.115 4.056 4.170 0.001 0.000 0.258 110 I C 0.730 176.714 176.117 -0.222 0.000 1.189 110 I CA 0.862 62.041 61.300 -0.202 0.000 1.462 110 I CB -0.289 37.483 38.000 -0.381 0.000 1.092 110 I HN 0.307 nan 8.210 nan 0.000 0.442 111 Y N 1.273 121.574 120.300 0.002 0.000 2.326 111 Y HA 0.202 4.753 4.550 0.002 0.000 0.333 111 Y C -1.862 174.043 175.900 0.008 0.000 1.240 111 Y CA -2.838 55.266 58.100 0.006 0.000 1.365 111 Y CB -0.571 37.897 38.460 0.012 0.000 1.289 111 Y HN -0.130 nan 8.280 nan 0.000 0.548 112 P HA -0.041 nan 4.420 nan 0.000 0.267 112 P C 0.586 177.940 177.300 0.090 0.000 1.200 112 P CA -0.019 63.146 63.100 0.108 0.000 0.772 112 P CB 0.698 32.454 31.700 0.093 0.000 0.855 113 K N 2.475 122.911 120.400 0.060 0.000 2.032 113 K HA -0.121 4.200 4.320 0.001 0.000 0.209 113 K C 0.771 177.392 176.600 0.034 0.000 1.048 113 K CA 1.479 57.793 56.287 0.046 0.000 0.927 113 K CB -0.271 32.249 32.500 0.033 0.000 0.712 113 K HN 0.419 nan 8.250 nan 0.000 0.441 114 L N 1.401 122.641 121.223 0.029 0.000 2.978 114 L HA 0.265 4.606 4.340 0.001 0.000 0.239 114 L C 0.163 177.040 176.870 0.013 0.000 1.293 114 L CA -0.792 54.059 54.840 0.017 0.000 1.085 114 L CB 0.519 42.586 42.059 0.013 0.000 1.432 114 L HN 0.125 nan 8.230 nan 0.000 0.512 115 A N 0.629 123.459 122.820 0.016 0.000 2.406 115 A HA 0.144 4.465 4.320 0.001 0.000 0.243 115 A C 0.429 177.996 177.584 -0.027 0.000 1.082 115 A CA -0.111 51.925 52.037 -0.002 0.000 0.786 115 A CB 0.350 19.345 19.000 -0.009 0.000 1.029 115 A HN 0.350 nan 8.150 nan 0.000 0.495 116 K N 0.952 121.329 120.400 -0.039 0.000 2.298 116 K HA 0.153 4.474 4.320 0.001 0.000 0.280 116 K C -0.686 175.873 176.600 -0.068 0.000 1.032 116 K CA -0.177 56.084 56.287 -0.043 0.000 0.958 116 K CB 0.329 32.806 32.500 -0.038 0.000 0.978 116 K HN 0.679 nan 8.250 nan 0.000 0.472 117 Q N 4.387 124.153 119.800 -0.057 0.000 2.282 117 Q HA 0.374 4.715 4.340 0.001 0.000 0.260 117 Q C -2.085 173.882 176.000 -0.055 0.000 0.964 117 Q CA -2.016 53.748 55.803 -0.066 0.000 0.880 117 Q CB 1.415 30.122 28.738 -0.051 0.000 1.286 117 Q HN 0.635 nan 8.270 nan 0.000 0.445 118 P HA 0.233 nan 4.420 nan 0.000 0.274 118 P C -0.586 176.635 177.300 -0.132 0.000 1.231 118 P CA -0.283 62.763 63.100 -0.090 0.000 0.790 118 P CB 0.800 32.455 31.700 -0.074 0.000 0.951 119 M N 1.633 121.113 119.600 -0.201 0.000 2.193 119 M HA 0.339 4.820 4.480 0.001 0.000 0.342 119 M C 0.669 176.765 176.300 -0.340 0.000 1.413 119 M CA -0.259 54.841 55.300 -0.333 0.000 1.191 119 M CB 0.587 32.844 32.600 -0.572 0.000 1.633 119 M HN 0.396 nan 8.290 nan 0.000 0.458 120 A N 2.884 125.569 122.820 -0.227 0.000 2.313 120 A HA 0.247 4.568 4.320 0.001 0.000 0.261 120 A C 0.832 178.351 177.584 -0.109 0.000 1.090 120 A CA -0.480 51.469 52.037 -0.146 0.000 0.807 120 A CB 0.453 19.400 19.000 -0.088 0.000 1.055 120 A HN 0.850 nan 8.150 nan 0.000 0.492 121 E N 0.306 120.488 120.200 -0.030 0.000 2.209 121 E HA -0.145 4.206 4.350 0.001 0.000 0.196 121 E C 1.937 178.666 176.600 0.215 0.000 0.993 121 E CA 1.791 58.242 56.400 0.085 0.000 0.819 121 E CB -0.155 29.351 29.700 -0.324 0.000 0.745 121 E HN 0.730 nan 8.360 nan 0.000 0.477 122 S N -0.060 115.691 115.700 0.085 0.000 2.607 122 S HA -0.010 4.461 4.470 0.001 0.000 0.224 122 S C 1.524 176.201 174.600 0.128 0.000 0.969 122 S CA 0.326 58.585 58.200 0.099 0.000 0.927 122 S CB 0.145 63.362 63.200 0.028 0.000 0.772 122 S HN 0.029 nan 8.310 nan 0.000 0.533 123 E N 0.596 120.895 120.200 0.165 0.000 2.435 123 E HA 0.253 4.604 4.350 0.001 0.000 0.195 123 E C 0.290 177.081 176.600 0.318 0.000 1.029 123 E CA -0.232 56.259 56.400 0.152 0.000 0.865 123 E CB -0.246 29.433 29.700 -0.036 0.000 0.833 123 E HN 0.543 nan 8.360 nan 0.000 0.510 124 L N 0.786 122.255 121.223 0.410 0.000 2.499 124 L HA 0.007 4.348 4.340 0.001 0.000 0.273 124 L C 0.294 177.230 176.870 0.111 0.000 1.195 124 L CA 0.718 55.689 54.840 0.219 0.000 0.882 124 L CB 0.056 42.188 42.059 0.121 0.000 1.133 124 L HN 0.313 nan 8.230 nan 0.000 0.483 125 L N 3.606 124.862 121.223 0.055 0.000 4.232 125 L HA -0.288 4.052 4.340 0.001 0.000 0.415 125 L C 0.818 177.716 176.870 0.047 0.000 1.168 125 L CA 0.302 55.162 54.840 0.034 0.000 0.966 125 L CB -1.134 40.934 42.059 0.016 0.000 2.052 125 L HN 0.759 nan 8.230 nan 0.000 0.887 126 Q N -0.046 119.796 119.800 0.069 0.000 2.403 126 Q HA 0.343 4.684 4.340 0.001 0.000 0.203 126 Q C 1.057 177.083 176.000 0.043 0.000 0.932 126 Q CA 1.027 56.863 55.803 0.055 0.000 0.945 126 Q CB 1.250 30.025 28.738 0.062 0.000 1.045 126 Q HN 0.651 nan 8.270 nan 0.000 0.511 127 G N 0.007 108.833 108.800 0.043 0.000 2.356 127 G HA2 0.161 4.122 3.960 0.001 0.000 0.294 127 G HA3 0.161 4.122 3.960 0.001 0.000 0.294 127 G C -0.834 174.085 174.900 0.033 0.000 1.423 127 G CA -0.441 44.679 45.100 0.034 0.000 0.806 127 G HN 0.010 nan 8.290 nan 0.000 0.527 128 T N -0.672 113.898 114.554 0.026 0.000 2.932 128 T HA 0.476 4.827 4.350 0.001 0.000 0.312 128 T C 0.714 175.432 174.700 0.030 0.000 1.071 128 T CA -0.103 62.011 62.100 0.024 0.000 1.128 128 T CB 0.456 69.335 68.868 0.019 0.000 0.984 128 T HN 0.531 nan 8.240 nan 0.000 0.549 129 L N 1.180 122.419 121.223 0.027 0.000 2.439 129 L HA 0.444 4.785 4.340 0.001 0.000 0.259 129 L C 0.838 177.726 176.870 0.030 0.000 1.129 129 L CA -1.100 53.759 54.840 0.031 0.000 0.803 129 L CB 0.529 42.603 42.059 0.025 0.000 1.161 129 L HN 0.728 nan 8.230 nan 0.000 0.462 130 E N 2.099 122.320 120.200 0.035 0.000 2.366 130 E HA 0.060 4.411 4.350 0.001 0.000 0.266 130 E C -2.032 174.580 176.600 0.021 0.000 1.015 130 E CA -1.377 55.041 56.400 0.029 0.000 0.906 130 E CB 1.052 30.773 29.700 0.035 0.000 0.979 130 E HN 0.183 nan 8.360 nan 0.000 0.443 131 P HA -0.197 nan 4.420 nan 0.000 0.216 131 P C 0.909 178.208 177.300 -0.002 0.000 1.157 131 P CA 1.842 64.946 63.100 0.006 0.000 0.880 131 P CB 0.111 31.812 31.700 0.001 0.000 0.791 132 T N -0.665 113.882 114.554 -0.011 0.000 2.699 132 T HA -0.141 4.209 4.350 0.001 0.000 0.268 132 T C 1.339 176.012 174.700 -0.046 0.000 1.036 132 T CA 1.502 63.580 62.100 -0.036 0.000 1.147 132 T CB -0.707 68.138 68.868 -0.038 0.000 0.862 132 T HN 0.186 nan 8.240 nan 0.000 0.446 133 N N 0.421 119.119 118.700 -0.003 0.000 2.280 133 N HA 0.076 4.817 4.740 0.001 0.000 0.192 133 N C 1.577 177.136 175.510 0.081 0.000 1.109 133 N CA 0.047 53.121 53.050 0.041 0.000 0.855 133 N CB 0.176 38.717 38.487 0.089 0.000 0.974 133 N HN 0.574 nan 8.380 nan 0.000 0.482 134 E N 1.823 122.052 120.200 0.047 0.000 2.068 134 E HA -0.185 4.166 4.350 0.001 0.000 0.207 134 E C -0.899 175.743 176.600 0.071 0.000 1.032 134 E CA 1.769 58.199 56.400 0.050 0.000 0.839 134 E CB -0.330 29.390 29.700 0.034 0.000 0.758 134 E HN 0.190 nan 8.360 nan 0.000 0.457 135 P HA -0.153 nan 4.420 nan 0.000 0.216 135 P C 0.922 178.332 177.300 0.184 0.000 1.153 135 P CA 1.221 64.398 63.100 0.130 0.000 0.848 135 P CB -0.234 31.557 31.700 0.153 0.000 0.787 136 Y N 0.956 121.300 120.300 0.073 0.000 2.145 136 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 136 Y C 2.370 178.311 175.900 0.069 0.000 1.145 136 Y CA 1.598 59.763 58.100 0.109 0.000 1.148 136 Y CB -1.142 37.360 38.460 0.069 0.000 0.981 136 Y HN -0.132 nan 8.280 nan 0.000 0.507 137 A N 0.586 123.426 122.820 0.034 0.000 1.908 137 A HA -0.179 4.142 4.320 0.001 0.000 0.218 137 A C 2.196 179.724 177.584 -0.093 0.000 1.181 137 A CA 1.958 53.947 52.037 -0.080 0.000 0.627 137 A CB -0.982 18.017 19.000 -0.001 0.000 0.818 137 A HN 0.497 nan 8.150 nan 0.000 0.445 138 I N -0.072 120.480 120.570 -0.030 0.000 2.226 138 I HA -0.240 3.931 4.170 0.001 0.000 0.245 138 I C 2.947 179.041 176.117 -0.039 0.000 1.100 138 I CA 1.434 62.718 61.300 -0.025 0.000 1.374 138 I CB -1.621 36.385 38.000 0.010 0.000 1.057 138 I HN 0.376 nan 8.210 nan 0.000 0.413 139 A N 0.766 123.567 122.820 -0.031 0.000 1.902 139 A HA -0.199 4.122 4.320 0.001 0.000 0.217 139 A C 2.313 179.861 177.584 -0.061 0.000 1.181 139 A CA 1.456 53.474 52.037 -0.032 0.000 0.623 139 A CB -0.367 18.639 19.000 0.009 0.000 0.818 139 A HN 0.222 nan 8.150 nan 0.000 0.443 140 K N -0.192 120.132 120.400 -0.126 0.000 2.026 140 K HA -0.024 4.297 4.320 0.001 0.000 0.208 140 K C 1.849 178.447 176.600 -0.004 0.000 1.048 140 K CA 1.325 57.589 56.287 -0.038 0.000 0.929 140 K CB -0.661 31.685 32.500 -0.257 0.000 0.713 140 K HN 0.610 nan 8.250 nan 0.000 0.439 141 I N 1.105 121.621 120.570 -0.091 0.000 2.286 141 I HA -0.273 3.898 4.170 0.001 0.000 0.248 141 I C 2.381 178.440 176.117 -0.096 0.000 1.115 141 I CA 1.164 62.401 61.300 -0.106 0.000 1.392 141 I CB -0.344 37.589 38.000 -0.111 0.000 1.065 141 I HN 0.055 nan 8.210 nan 0.000 0.418 142 A N 0.814 123.580 122.820 -0.090 0.000 1.933 142 A HA -0.126 4.195 4.320 0.001 0.000 0.218 142 A C 2.436 179.914 177.584 -0.176 0.000 1.175 142 A CA 1.831 53.811 52.037 -0.096 0.000 0.628 142 A CB -1.372 17.587 19.000 -0.069 0.000 0.814 142 A HN 0.466 nan 8.150 nan 0.000 0.444 143 G N 0.098 108.730 108.800 -0.279 0.000 2.418 143 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 143 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 143 G C 1.522 175.953 174.900 -0.782 0.000 1.158 143 G CA 1.140 45.804 45.100 -0.727 0.000 0.771 143 G HN 0.485 nan 8.290 nan 0.000 0.545 144 I N 0.367 120.697 120.570 -0.400 0.000 2.179 144 I HA -0.130 4.041 4.170 0.001 0.000 0.242 144 I C 2.626 178.700 176.117 -0.071 0.000 1.088 144 I CA 1.000 62.218 61.300 -0.137 0.000 1.357 144 I CB -0.072 37.920 38.000 -0.014 0.000 1.051 144 I HN 0.002 nan 8.210 nan 0.000 0.409 145 K N 0.684 121.041 120.400 -0.073 0.000 2.211 145 K HA -0.057 4.264 4.320 0.001 0.000 0.203 145 K C 2.084 178.693 176.600 0.014 0.000 1.050 145 K CA 1.091 57.368 56.287 -0.017 0.000 0.945 145 K CB -0.414 32.072 32.500 -0.025 0.000 0.732 145 K HN 0.364 nan 8.250 nan 0.000 0.451 146 L N 0.245 121.454 121.223 -0.022 0.000 2.017 146 L HA -0.235 4.106 4.340 0.001 0.000 0.208 146 L C 2.613 179.606 176.870 0.206 0.000 1.073 146 L CA 1.069 55.961 54.840 0.087 0.000 0.745 146 L CB -0.461 41.576 42.059 -0.037 0.000 0.894 146 L HN 0.158 nan 8.230 nan 0.000 0.432 147 C N 0.030 119.376 119.300 0.078 0.000 2.413 147 C HA -0.182 4.279 4.460 0.001 0.000 0.277 147 C C 2.629 177.764 174.990 0.241 0.000 1.228 147 C CA 0.935 60.077 59.018 0.207 0.000 1.731 147 C CB -0.844 26.977 27.740 0.134 0.000 2.042 147 C HN 0.524 nan 8.230 nan 0.000 0.468 148 E N 0.550 120.854 120.200 0.173 0.000 2.110 148 E HA -0.166 4.184 4.350 0.001 0.000 0.193 148 E C 2.258 178.920 176.600 0.104 0.000 0.988 148 E CA 1.537 58.028 56.400 0.152 0.000 0.804 148 E CB -0.230 29.540 29.700 0.117 0.000 0.745 148 E HN 0.572 nan 8.360 nan 0.000 0.458 149 S N 0.166 115.922 115.700 0.094 0.000 2.383 149 S HA -0.119 4.352 4.470 0.001 0.000 0.227 149 S C 1.676 176.242 174.600 -0.057 0.000 1.026 149 S CA 0.881 59.083 58.200 0.004 0.000 0.981 149 S CB -0.221 62.971 63.200 -0.013 0.000 0.818 149 S HN 0.293 nan 8.310 nan 0.000 0.472 150 Y N 2.273 122.576 120.300 0.005 0.000 2.314 150 Y HA 0.035 4.585 4.550 0.001 0.000 0.293 150 Y C 2.171 178.008 175.900 -0.105 0.000 1.129 150 Y CA 0.512 58.604 58.100 -0.013 0.000 1.201 150 Y CB -0.584 37.866 38.460 -0.016 0.000 0.999 150 Y HN 0.326 nan 8.280 nan 0.000 0.541 151 N N -0.340 118.388 118.700 0.047 0.000 2.106 151 N HA -0.159 4.582 4.740 0.001 0.000 0.188 151 N C 1.854 177.373 175.510 0.015 0.000 1.029 151 N CA 0.969 54.030 53.050 0.019 0.000 0.848 151 N CB -0.121 38.446 38.487 0.133 0.000 1.007 151 N HN 0.292 nan 8.380 nan 0.000 0.423 152 R N 0.952 121.448 120.500 -0.006 0.000 2.070 152 R HA -0.138 4.203 4.340 0.001 0.000 0.233 152 R C 2.384 178.606 176.300 -0.131 0.000 1.137 152 R CA 1.300 57.371 56.100 -0.049 0.000 0.945 152 R CB -0.297 29.969 30.300 -0.055 0.000 0.845 152 R HN 0.331 nan 8.270 nan 0.000 0.430 153 Q N -0.363 119.286 119.800 -0.252 0.000 2.020 153 Q HA -0.144 4.197 4.340 0.001 0.000 0.198 153 Q C 1.001 176.704 176.000 -0.496 0.000 0.974 153 Q CA 1.526 57.045 55.803 -0.474 0.000 0.829 153 Q CB 0.163 28.413 28.738 -0.813 0.000 0.894 153 Q HN 0.388 nan 8.270 nan 0.000 0.433 154 Y N -1.218 118.988 120.300 -0.157 0.000 2.457 154 Y HA 0.320 4.871 4.550 0.002 0.000 0.263 154 Y C 1.136 177.010 175.900 -0.044 0.000 1.164 154 Y CA 0.346 58.395 58.100 -0.084 0.000 1.274 154 Y CB 0.854 39.245 38.460 -0.114 0.000 1.097 154 Y HN 0.304 nan 8.280 nan 0.000 0.523 155 G N 0.929 109.759 108.800 0.050 0.000 2.198 155 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 155 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 155 G C 0.399 175.288 174.900 -0.018 0.000 1.042 155 G CA -0.259 44.863 45.100 0.037 0.000 0.791 155 G HN 0.078 nan 8.290 nan 0.000 0.502 156 R N -0.185 120.251 120.500 -0.107 0.000 2.652 156 R HA 0.487 4.828 4.340 0.001 0.000 0.272 156 R C -0.184 175.941 176.300 -0.292 0.000 1.162 156 R CA -0.607 55.289 56.100 -0.339 0.000 1.199 156 R CB 0.288 30.046 30.300 -0.903 0.000 1.166 156 R HN 0.218 nan 8.270 nan 0.000 0.597 157 D N 0.613 120.813 120.400 -0.333 0.000 2.607 157 D HA 0.132 4.773 4.640 0.001 0.000 0.318 157 D C -1.215 175.075 176.300 -0.017 0.000 1.212 157 D CA -0.263 53.598 54.000 -0.232 0.000 0.861 157 D CB -0.194 40.378 40.800 -0.380 0.000 1.064 157 D HN 0.178 nan 8.370 nan 0.000 0.500 158 Y N 1.513 121.727 120.300 -0.143 0.000 2.504 158 Y HA 0.446 4.997 4.550 0.001 0.000 0.339 158 Y C 0.989 176.818 175.900 -0.118 0.000 0.974 158 Y CA -0.854 57.173 58.100 -0.122 0.000 1.232 158 Y CB 0.380 38.811 38.460 -0.048 0.000 1.108 158 Y HN -0.059 nan 8.280 nan 0.000 0.509 159 R N 1.408 121.864 120.500 -0.074 0.000 2.596 159 R HA 0.790 5.131 4.340 0.001 0.000 0.267 159 R C -0.317 176.063 176.300 0.133 0.000 1.026 159 R CA -0.842 55.216 56.100 -0.069 0.000 1.087 159 R CB 1.395 31.443 30.300 -0.420 0.000 1.132 159 R HN 0.610 nan 8.270 nan 0.000 0.531 160 S N -0.754 115.104 115.700 0.263 0.000 2.536 160 S HA 0.535 5.006 4.470 0.001 0.000 0.271 160 S C -0.587 174.149 174.600 0.226 0.000 1.134 160 S CA -0.973 57.390 58.200 0.272 0.000 0.897 160 S CB 1.676 65.118 63.200 0.403 0.000 1.094 160 S HN 0.460 nan 8.310 nan 0.000 0.473 161 V N -0.073 119.908 119.914 0.112 0.000 2.680 161 V HA 0.841 4.962 4.120 0.001 0.000 0.309 161 V C -0.627 175.485 176.094 0.031 0.000 1.052 161 V CA -0.951 61.393 62.300 0.074 0.000 0.908 161 V CB 1.555 33.381 31.823 0.006 0.000 1.001 161 V HN 0.981 nan 8.190 nan 0.000 0.431 162 M N 6.584 126.231 119.600 0.079 0.000 2.060 162 M HA 0.601 5.082 4.480 0.001 0.000 0.342 162 M C -2.730 173.599 176.300 0.050 0.000 1.031 162 M CA -1.901 53.438 55.300 0.065 0.000 0.981 162 M CB 1.480 34.191 32.600 0.185 0.000 1.376 162 M HN 0.568 nan 8.290 nan 0.000 0.397 163 P HA 0.243 nan 4.420 nan 0.000 0.277 163 P C -0.246 177.063 177.300 0.015 0.000 1.240 163 P CA -0.406 62.689 63.100 -0.007 0.000 0.798 163 P CB 0.933 32.609 31.700 -0.039 0.000 0.979 164 T N 0.997 115.555 114.554 0.006 0.000 2.900 164 T HA 0.150 4.501 4.350 0.001 0.000 0.326 164 T C 0.404 175.090 174.700 -0.023 0.000 1.145 164 T CA -0.598 61.495 62.100 -0.010 0.000 0.963 164 T CB -0.360 68.484 68.868 -0.041 0.000 1.512 164 T HN 0.266 nan 8.240 nan 0.000 0.552 165 N N 1.949 120.613 118.700 -0.060 0.000 2.468 165 N HA 0.196 4.937 4.740 0.001 0.000 0.265 165 N C -0.532 175.043 175.510 0.110 0.000 1.199 165 N CA 0.207 53.247 53.050 -0.016 0.000 0.928 165 N CB 0.167 38.624 38.487 -0.051 0.000 1.059 165 N HN 0.420 nan 8.380 nan 0.000 0.467 166 L N 2.327 123.579 121.223 0.050 0.000 2.334 166 L HA 0.582 4.923 4.340 0.001 0.000 0.270 166 L C -0.449 176.480 176.870 0.098 0.000 1.018 166 L CA -1.077 53.788 54.840 0.042 0.000 0.811 166 L CB 1.052 43.066 42.059 -0.076 0.000 1.271 166 L HN 0.579 nan 8.230 nan 0.000 0.443 167 Y N -0.615 119.613 120.300 -0.119 0.000 2.656 167 Y HA 0.865 5.416 4.550 0.002 0.000 0.334 167 Y C -0.386 175.311 175.900 -0.338 0.000 1.179 167 Y CA -0.463 57.527 58.100 -0.183 0.000 1.050 167 Y CB 1.428 39.820 38.460 -0.114 0.000 1.308 167 Y HN 0.800 nan 8.280 nan 0.000 0.456 168 G N 0.177 108.810 108.800 -0.278 0.000 2.340 168 G HA2 0.289 4.250 3.960 0.001 0.000 0.282 168 G HA3 0.289 4.250 3.960 0.001 0.000 0.282 168 G C -3.456 171.283 174.900 -0.269 0.000 1.312 168 G CA -0.739 44.071 45.100 -0.484 0.000 0.942 168 G HN 0.604 nan 8.290 nan 0.000 0.495 169 P HA 0.226 nan 4.420 nan 0.000 0.272 169 P C -0.017 176.767 177.300 -0.861 0.000 1.223 169 P CA 0.817 63.209 63.100 -1.180 0.000 0.784 169 P CB 0.243 31.090 31.700 -1.422 0.000 0.923 170 H N -3.020 115.361 119.070 -1.148 0.000 3.428 170 H HA -0.142 4.415 4.556 0.002 0.000 0.204 170 H C 0.443 175.742 175.328 -0.049 0.000 1.078 170 H CA 1.005 56.890 56.048 -0.272 0.000 1.183 170 H CB -1.634 28.029 29.762 -0.166 0.000 1.132 170 H HN 0.509 nan 8.280 nan 0.000 0.323 171 D N 1.247 121.611 120.400 -0.059 0.000 2.371 171 D HA 0.039 4.680 4.640 0.001 0.000 0.242 171 D C 0.731 176.981 176.300 -0.085 0.000 1.218 171 D CA -0.162 53.745 54.000 -0.155 0.000 0.945 171 D CB 0.480 41.023 40.800 -0.428 0.000 1.137 171 D HN 0.157 nan 8.370 nan 0.000 0.464 172 N N 1.540 120.156 118.700 -0.141 0.000 2.482 172 N HA 0.021 4.762 4.740 0.001 0.000 0.242 172 N C -0.269 175.084 175.510 -0.263 0.000 1.100 172 N CA -0.050 52.985 53.050 -0.024 0.000 0.946 172 N CB -0.604 37.906 38.487 0.038 0.000 1.227 172 N HN 0.242 nan 8.380 nan 0.000 0.508 173 F N 0.694 120.478 119.950 -0.277 0.000 2.773 173 F HA 0.145 4.673 4.527 0.001 0.000 0.304 173 F C 1.908 177.573 175.800 -0.226 0.000 1.129 173 F CA 0.221 57.943 58.000 -0.463 0.000 1.378 173 F CB -0.958 37.492 39.000 -0.916 0.000 1.095 173 F HN 0.521 nan 8.300 nan 0.000 0.565 174 H N 1.192 120.345 119.070 0.139 0.000 2.852 174 H HA 0.084 4.641 4.556 0.001 0.000 0.362 174 H C -1.434 173.952 175.328 0.097 0.000 1.122 174 H CA -1.373 54.805 56.048 0.217 0.000 1.419 174 H CB -0.807 29.094 29.762 0.233 0.000 1.401 174 H HN -0.056 nan 8.280 nan 0.000 0.609 175 P HA -0.116 nan 4.420 nan 0.000 0.225 175 P C 1.121 178.431 177.300 0.015 0.000 1.148 175 P CA 1.567 64.691 63.100 0.040 0.000 0.779 175 P CB 0.154 31.884 31.700 0.051 0.000 0.780 176 S N -0.630 115.091 115.700 0.034 0.000 2.453 176 S HA -0.063 4.408 4.470 0.001 0.000 0.231 176 S C 1.143 175.732 174.600 -0.018 0.000 1.005 176 S CA 0.144 58.357 58.200 0.021 0.000 0.949 176 S CB -0.971 62.258 63.200 0.049 0.000 0.774 176 S HN 0.218 nan 8.310 nan 0.000 0.510 177 N N 2.177 120.856 118.700 -0.035 0.000 2.468 177 N HA 0.056 4.796 4.740 0.001 0.000 0.265 177 N C 0.943 176.370 175.510 -0.138 0.000 1.199 177 N CA 0.228 53.217 53.050 -0.103 0.000 0.928 177 N CB 0.872 39.300 38.487 -0.098 0.000 1.059 177 N HN 0.197 nan 8.380 nan 0.000 0.467 178 S N 2.275 117.843 115.700 -0.220 0.000 2.501 178 S HA 0.001 4.472 4.470 0.001 0.000 0.220 178 S C 0.236 174.749 174.600 -0.145 0.000 0.997 178 S CA 0.076 58.170 58.200 -0.177 0.000 0.919 178 S CB -0.589 62.509 63.200 -0.169 0.000 0.778 178 S HN 0.699 nan 8.310 nan 0.000 0.523 179 H N 0.941 119.986 119.070 -0.042 0.000 3.107 179 H HA 0.139 4.695 4.556 0.001 0.000 0.301 179 H C 1.410 176.712 175.328 -0.043 0.000 0.981 179 H CA 0.312 56.344 56.048 -0.027 0.000 1.443 179 H CB 0.868 30.604 29.762 -0.044 0.000 1.479 179 H HN 0.031 nan 8.280 nan 0.000 0.564 180 V N 4.981 124.977 119.914 0.137 0.000 2.278 180 V HA -0.325 3.796 4.120 0.001 0.000 0.251 180 V C 1.916 177.978 176.094 -0.054 0.000 1.062 180 V CA 2.191 64.523 62.300 0.053 0.000 1.038 180 V CB -0.469 31.430 31.823 0.126 0.000 0.646 180 V HN 0.765 nan 8.190 nan 0.000 0.447 181 I N 0.758 121.256 120.570 -0.120 0.000 2.113 181 I HA -0.126 4.045 4.170 0.001 0.000 0.238 181 I C 0.021 176.044 176.117 -0.157 0.000 1.070 181 I CA 2.006 63.165 61.300 -0.236 0.000 1.332 181 I CB -1.686 36.069 38.000 -0.408 0.000 1.044 181 I HN 0.384 nan 8.210 nan 0.000 0.402 182 P HA -0.124 nan 4.420 nan 0.000 0.221 182 P C 1.295 178.492 177.300 -0.172 0.000 1.150 182 P CA 1.710 64.606 63.100 -0.341 0.000 0.800 182 P CB 0.029 31.247 31.700 -0.803 0.000 0.787 183 A N 0.272 123.009 122.820 -0.138 0.000 1.898 183 A HA -0.080 4.241 4.320 0.001 0.000 0.216 183 A C 2.399 179.903 177.584 -0.133 0.000 1.181 183 A CA 1.112 53.077 52.037 -0.120 0.000 0.620 183 A CB -1.456 17.481 19.000 -0.106 0.000 0.819 183 A HN 0.118 nan 8.150 nan 0.000 0.442 184 L N -0.788 120.372 121.223 -0.104 0.000 2.109 184 L HA -0.072 4.268 4.340 0.001 0.000 0.207 184 L C 2.514 179.400 176.870 0.027 0.000 1.086 184 L CA 0.588 55.390 54.840 -0.063 0.000 0.760 184 L CB -0.435 41.659 42.059 0.058 0.000 0.910 184 L HN 0.363 nan 8.230 nan 0.000 0.437 185 L N -0.374 120.842 121.223 -0.012 0.000 2.046 185 L HA -0.242 4.099 4.340 0.001 0.000 0.208 185 L C 2.849 179.655 176.870 -0.106 0.000 1.077 185 L CA 1.139 55.959 54.840 -0.034 0.000 0.747 185 L CB -0.324 41.743 42.059 0.013 0.000 0.896 185 L HN 0.224 nan 8.230 nan 0.000 0.432 186 R N 0.333 120.724 120.500 -0.181 0.000 2.070 186 R HA -0.139 4.202 4.340 0.001 0.000 0.233 186 R C 2.377 178.640 176.300 -0.062 0.000 1.137 186 R CA 1.572 57.567 56.100 -0.175 0.000 0.945 186 R CB -0.215 30.013 30.300 -0.120 0.000 0.845 186 R HN 0.188 nan 8.270 nan 0.000 0.430 187 R N -1.063 119.333 120.500 -0.173 0.000 2.073 187 R HA -0.112 4.229 4.340 0.001 0.000 0.234 187 R C 2.251 178.324 176.300 -0.379 0.000 1.134 187 R CA 1.721 57.635 56.100 -0.310 0.000 0.952 187 R CB -0.495 29.507 30.300 -0.496 0.000 0.850 187 R HN 0.213 nan 8.270 nan 0.000 0.433 188 F N -0.243 119.560 119.950 -0.244 0.000 2.234 188 F HA -0.144 4.384 4.527 0.001 0.000 0.299 188 F C 2.449 178.125 175.800 -0.205 0.000 1.087 188 F CA 1.551 59.341 58.000 -0.350 0.000 1.340 188 F CB -0.645 38.159 39.000 -0.327 0.000 1.031 188 F HN 0.165 nan 8.300 nan 0.000 0.500 189 H N 0.028 119.112 119.070 0.024 0.000 2.321 189 H HA -0.127 4.430 4.556 0.002 0.000 0.300 189 H C 2.051 177.442 175.328 0.106 0.000 1.087 189 H CA 2.333 58.462 56.048 0.135 0.000 1.319 189 H CB -0.140 29.782 29.762 0.266 0.000 1.379 189 H HN 0.272 nan 8.280 nan 0.000 0.501 190 E N -0.342 119.864 120.200 0.010 0.000 2.107 190 E HA -0.054 4.297 4.350 0.001 0.000 0.191 190 E C 2.309 178.855 176.600 -0.090 0.000 0.982 190 E CA 0.752 57.123 56.400 -0.049 0.000 0.809 190 E CB -0.104 29.612 29.700 0.027 0.000 0.756 190 E HN 0.612 nan 8.360 nan 0.000 0.459 191 A N 0.432 123.165 122.820 -0.145 0.000 1.933 191 A HA -0.165 4.155 4.320 0.001 0.000 0.218 191 A C 2.287 179.901 177.584 0.050 0.000 1.175 191 A CA 1.743 53.695 52.037 -0.141 0.000 0.628 191 A CB -0.698 18.039 19.000 -0.437 0.000 0.814 191 A HN 0.179 nan 8.150 nan 0.000 0.444 192 T N 0.145 114.738 114.554 0.064 0.000 2.777 192 T HA 0.042 4.393 4.350 0.001 0.000 0.266 192 T C 2.231 176.965 174.700 0.058 0.000 1.040 192 T CA 1.421 63.640 62.100 0.199 0.000 1.141 192 T CB -0.372 68.594 68.868 0.164 0.000 0.868 192 T HN 0.571 nan 8.240 nan 0.000 0.444 193 A N 1.281 124.066 122.820 -0.058 0.000 1.930 193 A HA -0.086 4.235 4.320 0.001 0.000 0.217 193 A C 2.086 179.660 177.584 -0.016 0.000 1.175 193 A CA 1.188 53.184 52.037 -0.068 0.000 0.627 193 A CB -0.446 18.462 19.000 -0.153 0.000 0.815 193 A HN 0.543 nan 8.150 nan 0.000 0.443 194 Q N -1.063 118.734 119.800 -0.005 0.000 2.360 194 Q HA 0.128 4.468 4.340 0.001 0.000 0.202 194 Q C -0.014 176.003 176.000 0.029 0.000 0.915 194 Q CA 0.000 55.808 55.803 0.008 0.000 0.943 194 Q CB 0.078 28.815 28.738 -0.001 0.000 1.064 194 Q HN 0.714 nan 8.270 nan 0.000 0.511 195 N N 0.344 119.077 118.700 0.056 0.000 2.740 195 N HA -0.189 4.552 4.740 0.001 0.000 0.248 195 N C -0.919 174.642 175.510 0.086 0.000 1.062 195 N CA -0.009 53.085 53.050 0.073 0.000 0.704 195 N CB -0.369 38.138 38.487 0.033 0.000 0.968 195 N HN 0.321 nan 8.380 nan 0.000 0.547 196 A N 0.957 123.852 122.820 0.125 0.000 2.488 196 A HA 0.245 4.566 4.320 0.001 0.000 0.249 196 A C -0.329 177.350 177.584 0.159 0.000 1.083 196 A CA -0.774 51.328 52.037 0.108 0.000 0.768 196 A CB 0.341 19.381 19.000 0.066 0.000 1.017 196 A HN 0.293 nan 8.150 nan 0.000 0.496 197 P HA -0.067 nan 4.420 nan 0.000 0.218 197 P C -0.122 177.246 177.300 0.113 0.000 1.149 197 P CA 1.589 64.727 63.100 0.062 0.000 0.817 197 P CB -0.096 31.623 31.700 0.031 0.000 0.785 198 D N -2.078 118.409 120.400 0.145 0.000 2.599 198 D HA 0.329 4.970 4.640 0.001 0.000 0.252 198 D C -1.377 174.963 176.300 0.068 0.000 1.232 198 D CA -1.165 52.933 54.000 0.162 0.000 0.819 198 D CB 1.540 42.383 40.800 0.073 0.000 1.401 198 D HN -0.255 nan 8.370 nan 0.000 0.429 199 V N 0.633 120.548 119.914 0.003 0.000 2.482 199 V HA 0.375 4.496 4.120 0.001 0.000 0.295 199 V C -0.336 175.596 176.094 -0.269 0.000 1.026 199 V CA -0.814 61.338 62.300 -0.247 0.000 0.856 199 V CB 1.637 33.153 31.823 -0.512 0.000 1.001 199 V HN 0.569 nan 8.190 nan 0.000 0.424 200 V N 6.031 125.751 119.914 -0.324 0.000 2.432 200 V HA 0.470 4.591 4.120 0.001 0.000 0.275 200 V C 0.001 175.766 176.094 -0.549 0.000 1.043 200 V CA -0.403 61.690 62.300 -0.346 0.000 0.925 200 V CB 1.686 33.363 31.823 -0.243 0.000 0.985 200 V HN 0.584 nan 8.190 nan 0.000 0.466 201 V N 3.972 123.559 119.914 -0.545 0.000 2.495 201 V HA 0.394 4.515 4.120 0.001 0.000 0.298 201 V C -0.377 175.631 176.094 -0.143 0.000 1.031 201 V CA -0.926 61.040 62.300 -0.555 0.000 0.871 201 V CB 1.743 33.080 31.823 -0.810 0.000 0.988 201 V HN 0.897 nan 8.190 nan 0.000 0.432 202 W N 3.229 124.489 121.300 -0.066 0.000 2.181 202 W HA 0.509 5.170 4.660 0.001 0.000 0.335 202 W C 1.013 177.614 176.519 0.137 0.000 1.310 202 W CA 0.739 58.099 57.345 0.025 0.000 1.226 202 W CB 0.736 30.203 29.460 0.012 0.000 1.155 202 W HN 1.068 nan 8.180 nan 0.000 0.565 203 G N 0.472 109.515 108.800 0.406 0.000 2.655 203 G HA2 -0.227 3.734 3.960 0.001 0.000 0.680 203 G HA3 -0.227 3.734 3.960 0.001 0.000 0.680 203 G C 0.444 175.548 174.900 0.340 0.000 1.302 203 G CA -0.246 45.037 45.100 0.305 0.000 0.872 203 G HN 0.871 nan 8.290 nan 0.000 0.540 204 S N -1.114 114.689 115.700 0.171 0.000 2.501 204 S HA 0.407 4.878 4.470 0.001 0.000 0.220 204 S C 2.331 176.786 174.600 -0.242 0.000 0.997 204 S CA 1.462 59.694 58.200 0.054 0.000 0.919 204 S CB 0.362 63.566 63.200 0.007 0.000 0.778 204 S HN 2.910 nan 8.310 nan 0.000 0.523 205 G N 1.211 109.814 108.800 -0.330 0.000 2.179 205 G HA2 -0.362 3.599 3.960 0.001 0.000 0.260 205 G HA3 -0.362 3.599 3.960 0.001 0.000 0.260 205 G C 0.988 175.664 174.900 -0.374 0.000 0.977 205 G CA 1.084 45.700 45.100 -0.807 0.000 0.641 205 G HN 1.067 nan 8.290 nan 0.000 0.533 206 T N -1.441 112.995 114.554 -0.197 0.000 3.023 206 T HA 0.235 4.586 4.350 0.001 0.000 0.266 206 T C -0.615 174.052 174.700 -0.055 0.000 1.093 206 T CA 0.743 62.776 62.100 -0.111 0.000 1.129 206 T CB -0.452 68.373 68.868 -0.071 0.000 0.899 206 T HN 0.482 nan 8.240 nan 0.000 0.491 207 P HA 0.256 nan 4.420 nan 0.000 0.268 207 P C -0.587 176.719 177.300 0.009 0.000 1.205 207 P CA 0.028 63.128 63.100 0.000 0.000 0.771 207 P CB 0.535 32.248 31.700 0.023 0.000 0.858 208 M N 3.270 122.871 119.600 0.002 0.000 2.238 208 M HA 0.400 4.881 4.480 0.001 0.000 0.350 208 M C 0.568 176.852 176.300 -0.026 0.000 1.138 208 M CA -0.314 54.988 55.300 0.003 0.000 1.040 208 M CB 1.358 33.955 32.600 -0.006 0.000 1.639 208 M HN 0.147 nan 8.290 nan 0.000 0.451 209 R N 1.395 121.871 120.500 -0.040 0.000 2.837 209 R HA 0.520 4.861 4.340 0.001 0.000 0.271 209 R C -1.134 174.941 176.300 -0.375 0.000 0.993 209 R CA -0.796 55.166 56.100 -0.230 0.000 0.931 209 R CB 1.938 32.062 30.300 -0.292 0.000 1.206 209 R HN 0.705 nan 8.270 nan 0.000 0.474 210 E N 1.484 121.339 120.200 -0.575 0.000 2.195 210 E HA 0.544 4.895 4.350 0.001 0.000 0.271 210 E C -1.274 174.881 176.600 -0.743 0.000 0.923 210 E CA -0.409 55.731 56.400 -0.433 0.000 0.790 210 E CB 1.024 30.595 29.700 -0.215 0.000 1.155 210 E HN 0.273 nan 8.360 nan 0.000 0.402 211 F N 2.936 122.922 119.950 0.061 0.000 2.578 211 F HA 0.496 5.024 4.527 0.001 0.000 0.311 211 F C -0.803 175.127 175.800 0.216 0.000 1.094 211 F CA -0.941 57.143 58.000 0.140 0.000 0.923 211 F CB 1.755 40.814 39.000 0.098 0.000 1.230 211 F HN 0.339 nan 8.300 nan 0.000 0.450 212 L N 2.797 124.273 121.223 0.422 0.000 2.410 212 L HA 0.452 4.793 4.340 0.001 0.000 0.270 212 L C -0.677 176.220 176.870 0.045 0.000 0.983 212 L CA -0.382 54.607 54.840 0.248 0.000 0.822 212 L CB 1.218 43.352 42.059 0.126 0.000 1.285 212 L HN 0.651 nan 8.230 nan 0.000 0.409 213 H N 3.348 122.300 119.070 -0.196 0.000 2.815 213 H HA 0.046 4.602 4.556 0.001 0.000 0.350 213 H C 0.810 175.967 175.328 -0.284 0.000 1.080 213 H CA 1.013 56.683 56.048 -0.630 0.000 1.433 213 H CB 1.843 31.382 29.762 -0.372 0.000 1.432 213 H HN 0.662 nan 8.280 nan 0.000 0.592 214 V N 4.623 124.202 119.914 -0.559 0.000 2.594 214 V HA -0.218 3.902 4.120 0.001 0.000 0.253 214 V C 1.399 177.503 176.094 0.017 0.000 1.069 214 V CA 2.280 64.441 62.300 -0.233 0.000 1.082 214 V CB -0.203 31.436 31.823 -0.308 0.000 0.680 214 V HN 0.728 nan 8.190 nan 0.000 0.469 215 D N -0.414 120.160 120.400 0.291 0.000 2.183 215 D HA -0.123 4.518 4.640 0.001 0.000 0.203 215 D C 1.881 178.301 176.300 0.200 0.000 0.969 215 D CA 1.230 55.359 54.000 0.216 0.000 0.842 215 D CB -0.222 40.692 40.800 0.190 0.000 0.957 215 D HN 0.451 nan 8.370 nan 0.000 0.484 216 D N 0.016 120.573 120.400 0.261 0.000 2.144 216 D HA -0.113 4.528 4.640 0.001 0.000 0.200 216 D C 1.990 178.468 176.300 0.297 0.000 0.978 216 D CA 0.451 54.681 54.000 0.384 0.000 0.833 216 D CB -0.114 40.945 40.800 0.433 0.000 0.961 216 D HN 0.098 nan 8.370 nan 0.000 0.470 217 M N 1.219 120.893 119.600 0.124 0.000 2.065 217 M HA -0.138 4.343 4.480 0.001 0.000 0.259 217 M C 1.946 178.207 176.300 -0.065 0.000 1.069 217 M CA 1.953 57.242 55.300 -0.019 0.000 1.110 217 M CB -0.692 31.884 32.600 -0.040 0.000 1.328 217 M HN -0.046 nan 8.290 nan 0.000 0.405 218 A N -0.198 122.611 122.820 -0.017 0.000 1.940 218 A HA 0.046 4.367 4.320 0.001 0.000 0.219 218 A C 2.412 179.989 177.584 -0.011 0.000 1.176 218 A CA 2.302 54.315 52.037 -0.039 0.000 0.631 218 A CB -1.518 17.459 19.000 -0.038 0.000 0.814 218 A HN 0.728 nan 8.150 nan 0.000 0.446 219 A N -0.134 122.735 122.820 0.081 0.000 1.877 219 A HA 0.154 4.475 4.320 0.001 0.000 0.216 219 A C 2.523 180.104 177.584 -0.004 0.000 1.186 219 A CA 2.146 54.296 52.037 0.188 0.000 0.620 219 A CB -1.066 18.201 19.000 0.446 0.000 0.822 219 A HN 1.091 nan 8.150 nan 0.000 0.443 220 A N -0.612 121.919 122.820 -0.481 0.000 1.933 220 A HA -0.048 4.273 4.320 0.001 0.000 0.218 220 A C 2.434 179.753 177.584 -0.442 0.000 1.175 220 A CA 2.039 53.339 52.037 -1.229 0.000 0.628 220 A CB -0.798 17.157 19.000 -1.743 0.000 0.814 220 A HN 0.456 nan 8.150 nan 0.000 0.444 221 S N -0.031 115.540 115.700 -0.214 0.000 2.348 221 S HA -0.117 4.354 4.470 0.001 0.000 0.221 221 S C 1.807 176.477 174.600 0.116 0.000 1.033 221 S CA 1.534 59.720 58.200 -0.023 0.000 1.010 221 S CB -0.499 62.719 63.200 0.030 0.000 0.891 221 S HN 0.554 nan 8.310 nan 0.000 0.442 222 I N 0.777 121.426 120.570 0.132 0.000 2.286 222 I HA -0.226 3.945 4.170 0.001 0.000 0.248 222 I C 2.451 178.663 176.117 0.159 0.000 1.115 222 I CA 1.571 62.990 61.300 0.199 0.000 1.392 222 I CB -0.423 37.643 38.000 0.110 0.000 1.065 222 I HN 0.363 nan 8.210 nan 0.000 0.418 223 H N 0.706 119.792 119.070 0.027 0.000 2.293 223 H HA -0.138 4.419 4.556 0.001 0.000 0.300 223 H C 2.193 177.546 175.328 0.041 0.000 1.082 223 H CA 2.099 58.180 56.048 0.055 0.000 1.308 223 H CB -0.078 29.708 29.762 0.041 0.000 1.375 223 H HN 0.013 nan 8.280 nan 0.000 0.495 224 V N 0.523 120.493 119.914 0.094 0.000 2.343 224 V HA -0.283 3.838 4.120 0.001 0.000 0.247 224 V C 2.590 178.657 176.094 -0.045 0.000 1.051 224 V CA 1.926 64.258 62.300 0.055 0.000 1.036 224 V CB -0.653 31.217 31.823 0.078 0.000 0.654 224 V HN 0.502 nan 8.190 nan 0.000 0.451 225 M N 0.725 120.299 119.600 -0.043 0.000 2.080 225 M HA -0.189 4.292 4.480 0.001 0.000 0.260 225 M C 1.848 178.086 176.300 -0.103 0.000 1.068 225 M CA 1.883 57.109 55.300 -0.124 0.000 1.109 225 M CB -0.638 31.890 32.600 -0.119 0.000 1.342 225 M HN 0.385 nan 8.290 nan 0.000 0.405 226 E N -0.269 119.903 120.200 -0.046 0.000 2.489 226 E HA 0.044 4.395 4.350 0.001 0.000 0.193 226 E C -0.062 176.499 176.600 -0.065 0.000 1.057 226 E CA -0.408 55.968 56.400 -0.041 0.000 0.866 226 E CB -0.054 29.650 29.700 0.005 0.000 0.916 226 E HN 0.270 nan 8.360 nan 0.000 0.500 227 L N 1.178 122.342 121.223 -0.098 0.000 2.482 227 L HA 0.020 4.361 4.340 0.001 0.000 0.273 227 L C 0.281 177.164 176.870 0.021 0.000 1.228 227 L CA 0.292 55.096 54.840 -0.060 0.000 0.827 227 L CB 0.326 42.379 42.059 -0.009 0.000 1.099 227 L HN -0.045 nan 8.230 nan 0.000 0.494 228 A N 2.011 124.868 122.820 0.061 0.000 2.440 228 A HA 0.075 4.396 4.320 0.001 0.000 0.251 228 A C 1.363 179.055 177.584 0.179 0.000 1.089 228 A CA 0.131 52.227 52.037 0.099 0.000 0.779 228 A CB -0.381 18.671 19.000 0.086 0.000 1.022 228 A HN 0.948 nan 8.150 nan 0.000 0.492 229 H N 1.301 120.414 119.070 0.071 0.000 2.353 229 H HA -0.202 4.355 4.556 0.002 0.000 0.298 229 H C 1.441 176.888 175.328 0.200 0.000 1.103 229 H CA 2.472 58.596 56.048 0.127 0.000 1.293 229 H CB 0.378 30.183 29.762 0.073 0.000 1.372 229 H HN 0.936 nan 8.280 nan 0.000 0.501 230 E N -0.125 120.134 120.200 0.098 0.000 2.110 230 E HA -0.111 4.240 4.350 0.001 0.000 0.193 230 E C 2.443 179.065 176.600 0.038 0.000 0.988 230 E CA 1.120 57.530 56.400 0.017 0.000 0.804 230 E CB 0.015 29.739 29.700 0.039 0.000 0.745 230 E HN 0.237 nan 8.360 nan 0.000 0.458 231 V N 0.176 120.146 119.914 0.093 0.000 2.453 231 V HA -0.193 3.928 4.120 0.001 0.000 0.247 231 V C 1.890 178.059 176.094 0.126 0.000 1.048 231 V CA 1.627 63.985 62.300 0.096 0.000 1.049 231 V CB -0.494 31.395 31.823 0.109 0.000 0.672 231 V HN 0.440 nan 8.190 nan 0.000 0.457 232 W N 0.614 121.904 121.300 -0.016 0.000 2.379 232 W HA -0.117 4.544 4.660 0.002 0.000 0.307 232 W C 2.120 178.610 176.519 -0.049 0.000 1.200 232 W CA 1.465 58.805 57.345 -0.009 0.000 1.297 232 W CB -0.271 29.208 29.460 0.032 0.000 1.140 232 W HN 0.133 nan 8.180 nan 0.000 0.507 233 L N 0.470 121.685 121.223 -0.014 0.000 2.127 233 L HA -0.224 4.116 4.340 0.001 0.000 0.211 233 L C 2.538 179.262 176.870 -0.244 0.000 1.089 233 L CA 1.938 56.631 54.840 -0.244 0.000 0.757 233 L CB -0.907 41.040 42.059 -0.187 0.000 0.899 233 L HN 0.128 nan 8.230 nan 0.000 0.434 234 E N 0.539 120.654 120.200 -0.142 0.000 2.208 234 E HA -0.181 4.170 4.350 0.001 0.000 0.193 234 E C 1.095 177.617 176.600 -0.131 0.000 0.988 234 E CA 1.053 57.390 56.400 -0.106 0.000 0.828 234 E CB 0.159 29.832 29.700 -0.045 0.000 0.763 234 E HN 0.530 nan 8.360 nan 0.000 0.478 235 N N -0.169 118.426 118.700 -0.175 0.000 2.230 235 N HA 0.024 4.765 4.740 0.001 0.000 0.202 235 N C -0.653 174.690 175.510 -0.278 0.000 1.119 235 N CA 0.384 53.331 53.050 -0.172 0.000 0.851 235 N CB 1.211 39.642 38.487 -0.094 0.000 0.990 235 N HN 0.125 nan 8.380 nan 0.000 0.497 236 T N -3.379 110.923 114.554 -0.421 0.000 2.804 236 T HA 0.542 4.893 4.350 0.001 0.000 0.290 236 T C -0.925 173.553 174.700 -0.369 0.000 1.099 236 T CA -0.866 60.945 62.100 -0.481 0.000 1.011 236 T CB 2.071 70.403 68.868 -0.893 0.000 1.291 236 T HN -0.234 nan 8.240 nan 0.000 0.523 237 Q N 0.149 119.770 119.800 -0.298 0.000 2.394 237 Q HA 0.446 4.787 4.340 0.001 0.000 0.273 237 Q C -2.191 173.718 176.000 -0.151 0.000 1.089 237 Q CA -2.296 53.395 55.803 -0.186 0.000 0.812 237 Q CB 2.606 31.276 28.738 -0.114 0.000 1.353 237 Q HN 0.350 nan 8.270 nan 0.000 0.438 238 P HA -0.146 nan 4.420 nan 0.000 0.217 238 P C 0.294 177.606 177.300 0.019 0.000 1.148 238 P CA 1.620 64.710 63.100 -0.017 0.000 0.828 238 P CB 0.277 31.972 31.700 -0.009 0.000 0.783 239 M N -2.252 117.351 119.600 0.005 0.000 2.484 239 M HA 0.217 4.698 4.480 0.001 0.000 0.307 239 M C -0.026 176.304 176.300 0.050 0.000 1.149 239 M CA -0.010 55.308 55.300 0.030 0.000 0.972 239 M CB 0.728 33.337 32.600 0.015 0.000 1.400 239 M HN -0.169 nan 8.290 nan 0.000 0.508 240 L N 0.286 121.530 121.223 0.035 0.000 2.481 240 L HA 0.241 4.582 4.340 0.001 0.000 0.263 240 L C 0.819 177.671 176.870 -0.030 0.000 1.537 240 L CA 0.148 55.019 54.840 0.052 0.000 0.741 240 L CB 0.541 42.600 42.059 0.000 0.000 0.974 240 L HN 0.099 nan 8.230 nan 0.000 0.519 241 S N -1.621 114.120 115.700 0.068 0.000 2.517 241 S HA 0.098 4.569 4.470 0.001 0.000 0.214 241 S C 0.749 175.439 174.600 0.149 0.000 0.991 241 S CA 0.306 58.519 58.200 0.022 0.000 0.906 241 S CB -0.613 62.698 63.200 0.186 0.000 0.789 241 S HN 0.712 nan 8.310 nan 0.000 0.513 242 H N 0.426 119.575 119.070 0.131 0.000 2.690 242 H HA 0.635 5.192 4.556 0.001 0.000 0.365 242 H C -0.483 174.920 175.328 0.124 0.000 1.142 242 H CA -0.720 55.423 56.048 0.159 0.000 1.417 242 H CB 0.318 30.154 29.762 0.124 0.000 1.446 242 H HN 0.193 nan 8.280 nan 0.000 0.599 243 I N 2.326 122.983 120.570 0.144 0.000 2.418 243 I HA 0.139 4.309 4.170 0.001 0.000 0.287 243 I C -0.489 175.679 176.117 0.085 0.000 1.008 243 I CA -1.031 60.302 61.300 0.055 0.000 1.104 243 I CB 1.501 39.562 38.000 0.101 0.000 1.264 243 I HN 0.660 nan 8.210 nan 0.000 0.438 244 N N 5.093 123.828 118.700 0.058 0.000 2.492 244 N HA 0.203 4.944 4.740 0.001 0.000 0.262 244 N C -0.766 174.747 175.510 0.005 0.000 1.202 244 N CA 0.060 53.155 53.050 0.074 0.000 0.926 244 N CB 1.448 39.959 38.487 0.040 0.000 1.078 244 N HN 0.204 nan 8.380 nan 0.000 0.454 245 V N 1.016 120.930 119.914 0.001 0.000 2.407 245 V HA 0.849 4.970 4.120 0.001 0.000 0.291 245 V C 0.696 176.786 176.094 -0.007 0.000 1.018 245 V CA -0.505 61.768 62.300 -0.046 0.000 0.842 245 V CB 1.091 32.845 31.823 -0.114 0.000 0.996 245 V HN 0.853 nan 8.190 nan 0.000 0.426 246 G N 2.803 111.621 108.800 0.029 0.000 2.490 246 G HA2 0.454 4.415 3.960 0.001 0.000 0.308 246 G HA3 0.454 4.415 3.960 0.001 0.000 0.308 246 G C 0.407 175.313 174.900 0.011 0.000 1.286 246 G CA 0.425 45.537 45.100 0.021 0.000 0.825 246 G HN 0.614 nan 8.290 nan 0.000 0.479 247 T N -3.496 110.989 114.554 -0.116 0.000 3.040 247 T HA 0.401 4.752 4.350 0.001 0.000 0.252 247 T C 1.996 176.674 174.700 -0.037 0.000 1.064 247 T CA 1.486 63.389 62.100 -0.328 0.000 1.110 247 T CB 0.268 68.832 68.868 -0.507 0.000 0.921 247 T HN 2.577 nan 8.240 nan 0.000 0.480 248 G N 0.784 109.568 108.800 -0.027 0.000 2.184 248 G HA2 -0.214 3.747 3.960 0.001 0.000 0.264 248 G HA3 -0.214 3.747 3.960 0.001 0.000 0.264 248 G C 0.048 174.970 174.900 0.036 0.000 0.975 248 G CA 0.137 45.242 45.100 0.009 0.000 0.642 248 G HN 0.772 nan 8.290 nan 0.000 0.536 249 V N 2.199 122.132 119.914 0.033 0.000 2.459 249 V HA 0.621 4.742 4.120 0.001 0.000 0.295 249 V C -0.263 175.848 176.094 0.029 0.000 1.029 249 V CA -0.239 62.094 62.300 0.055 0.000 0.874 249 V CB 1.852 33.737 31.823 0.102 0.000 0.985 249 V HN 0.486 nan 8.190 nan 0.000 0.438 250 D N 3.268 123.683 120.400 0.025 0.000 2.350 250 D HA 0.699 5.340 4.640 0.001 0.000 0.238 250 D C -0.433 175.895 176.300 0.048 0.000 0.989 250 D CA -0.611 53.397 54.000 0.013 0.000 0.921 250 D CB 1.834 42.623 40.800 -0.019 0.000 1.297 250 D HN 0.759 nan 8.370 nan 0.000 0.490 251 C N -0.658 118.686 119.300 0.072 0.000 3.086 251 C HA 0.869 5.330 4.460 0.001 0.000 0.311 251 C C 0.341 175.383 174.990 0.087 0.000 1.260 251 C CA -0.560 58.508 59.018 0.084 0.000 1.426 251 C CB 0.952 28.760 27.740 0.112 0.000 1.826 251 C HN 0.826 nan 8.230 nan 0.000 0.474 252 T N 0.721 115.304 114.554 0.048 0.000 2.860 252 T HA 0.287 4.638 4.350 0.001 0.000 0.299 252 T C 1.264 175.996 174.700 0.054 0.000 1.045 252 T CA -0.425 61.689 62.100 0.023 0.000 1.071 252 T CB 0.369 69.216 68.868 -0.036 0.000 0.985 252 T HN 0.599 nan 8.240 nan 0.000 0.537 253 I N 0.838 121.436 120.570 0.046 0.000 2.286 253 I HA -0.085 4.086 4.170 0.001 0.000 0.248 253 I C 2.653 178.831 176.117 0.102 0.000 1.115 253 I CA 1.344 62.714 61.300 0.117 0.000 1.392 253 I CB -1.454 36.644 38.000 0.163 0.000 1.065 253 I HN 0.798 nan 8.210 nan 0.000 0.418 254 R N 1.798 122.219 120.500 -0.132 0.000 2.083 254 R HA -0.228 4.113 4.340 0.001 0.000 0.237 254 R C 2.206 178.532 176.300 0.043 0.000 1.137 254 R CA 2.153 58.159 56.100 -0.156 0.000 0.951 254 R CB -0.627 29.457 30.300 -0.360 0.000 0.851 254 R HN 0.446 nan 8.270 nan 0.000 0.434 255 E N -0.334 119.871 120.200 0.008 0.000 2.110 255 E HA -0.199 4.151 4.350 0.001 0.000 0.193 255 E C 1.867 178.474 176.600 0.012 0.000 0.988 255 E CA 1.251 57.661 56.400 0.016 0.000 0.804 255 E CB -0.161 29.549 29.700 0.016 0.000 0.745 255 E HN 0.362 nan 8.360 nan 0.000 0.458 256 L N 0.849 122.087 121.223 0.026 0.000 1.994 256 L HA -0.085 4.256 4.340 0.001 0.000 0.208 256 L C 2.320 179.164 176.870 -0.044 0.000 1.071 256 L CA 2.320 57.136 54.840 -0.039 0.000 0.745 256 L CB -0.813 41.217 42.059 -0.049 0.000 0.892 256 L HN 0.179 nan 8.230 nan 0.000 0.431 257 A N -1.278 121.590 122.820 0.079 0.000 1.902 257 A HA -0.258 4.063 4.320 0.001 0.000 0.217 257 A C 2.251 179.751 177.584 -0.141 0.000 1.181 257 A CA 1.767 53.861 52.037 0.095 0.000 0.623 257 A CB -0.673 18.536 19.000 0.348 0.000 0.818 257 A HN 0.568 nan 8.150 nan 0.000 0.443 258 Q N -0.609 119.169 119.800 -0.037 0.000 2.119 258 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 258 Q C 2.138 178.046 176.000 -0.153 0.000 0.972 258 Q CA 2.179 57.932 55.803 -0.083 0.000 0.847 258 Q CB -0.702 28.037 28.738 0.001 0.000 0.903 258 Q HN 0.650 nan 8.270 nan 0.000 0.433 259 T N 0.188 114.663 114.554 -0.131 0.000 2.857 259 T HA -0.013 4.338 4.350 0.001 0.000 0.266 259 T C 1.734 176.312 174.700 -0.203 0.000 1.048 259 T CA 0.961 62.981 62.100 -0.132 0.000 1.139 259 T CB -0.128 68.683 68.868 -0.095 0.000 0.874 259 T HN 0.212 nan 8.240 nan 0.000 0.455 260 I N 1.380 121.783 120.570 -0.279 0.000 2.226 260 I HA -0.167 4.003 4.170 0.001 0.000 0.245 260 I C 2.939 178.747 176.117 -0.514 0.000 1.100 260 I CA 0.996 62.087 61.300 -0.349 0.000 1.374 260 I CB -0.487 37.339 38.000 -0.291 0.000 1.057 260 I HN 0.191 nan 8.210 nan 0.000 0.413 261 A N 0.897 123.258 122.820 -0.765 0.000 1.883 261 A HA -0.297 4.024 4.320 0.001 0.000 0.217 261 A C 2.413 179.836 177.584 -0.268 0.000 1.186 261 A CA 2.180 53.810 52.037 -0.677 0.000 0.624 261 A CB -0.600 18.070 19.000 -0.549 0.000 0.822 261 A HN 0.386 nan 8.150 nan 0.000 0.444 262 K N -0.344 119.928 120.400 -0.212 0.000 2.026 262 K HA -0.093 4.228 4.320 0.001 0.000 0.208 262 K C 1.849 178.385 176.600 -0.107 0.000 1.048 262 K CA 1.660 57.876 56.287 -0.120 0.000 0.929 262 K CB -0.344 32.102 32.500 -0.091 0.000 0.713 262 K HN 0.209 nan 8.250 nan 0.000 0.439 263 V N 1.079 120.909 119.914 -0.140 0.000 2.332 263 V HA -0.220 3.901 4.120 0.001 0.000 0.248 263 V C 2.266 178.253 176.094 -0.179 0.000 1.055 263 V CA 1.571 63.801 62.300 -0.117 0.000 1.038 263 V CB -0.095 31.653 31.823 -0.125 0.000 0.651 263 V HN 0.203 nan 8.190 nan 0.000 0.450 264 V N -0.161 119.566 119.914 -0.312 0.000 3.129 264 V HA 0.220 4.341 4.120 0.001 0.000 0.259 264 V C 1.733 177.796 176.094 -0.053 0.000 1.116 264 V CA 1.273 63.345 62.300 -0.381 0.000 1.127 264 V CB -0.351 31.212 31.823 -0.433 0.000 0.742 264 V HN 0.788 nan 8.190 nan 0.000 0.474 265 G N -0.557 108.228 108.800 -0.025 0.000 2.149 265 G HA2 -0.319 3.642 3.960 0.001 0.000 0.235 265 G HA3 -0.319 3.642 3.960 0.001 0.000 0.235 265 G C -0.072 174.868 174.900 0.066 0.000 1.018 265 G CA 0.111 45.227 45.100 0.027 0.000 0.728 265 G HN 0.506 nan 8.290 nan 0.000 0.508 266 Y N 1.210 121.466 120.300 -0.074 0.000 2.402 266 Y HA 0.531 5.082 4.550 0.002 0.000 0.333 266 Y C 1.179 177.058 175.900 -0.035 0.000 1.076 266 Y CA -0.598 57.482 58.100 -0.033 0.000 1.299 266 Y CB 0.854 39.309 38.460 -0.008 0.000 1.197 266 Y HN -0.004 nan 8.280 nan 0.000 0.517 267 K N 4.376 124.432 120.400 -0.572 0.000 2.358 267 K HA 0.217 4.538 4.320 0.001 0.000 0.197 267 K C 0.872 177.071 176.600 -0.669 0.000 1.025 267 K CA 0.473 56.474 56.287 -0.477 0.000 1.104 267 K CB 0.392 32.743 32.500 -0.248 0.000 0.855 267 K HN 0.887 nan 8.250 nan 0.000 0.531 268 G N 0.958 108.888 108.800 -1.449 0.000 2.489 268 G HA2 0.158 4.119 3.960 0.001 0.000 0.271 268 G HA3 0.158 4.119 3.960 0.001 0.000 0.271 268 G C -0.345 174.365 174.900 -0.316 0.000 1.427 268 G CA -0.456 44.157 45.100 -0.812 0.000 1.057 268 G HN 0.060 nan 8.290 nan 0.000 0.532 269 R N -1.233 119.286 120.500 0.032 0.000 2.407 269 R HA 0.422 4.763 4.340 0.001 0.000 0.303 269 R C -1.040 175.408 176.300 0.248 0.000 0.981 269 R CA -0.564 55.604 56.100 0.113 0.000 0.905 269 R CB 1.990 32.331 30.300 0.067 0.000 1.099 269 R HN 0.201 nan 8.270 nan 0.000 0.459 270 V N 4.480 124.527 119.914 0.222 0.000 2.364 270 V HA 0.234 4.355 4.120 0.001 0.000 0.272 270 V C -0.078 176.078 176.094 0.103 0.000 1.036 270 V CA -0.482 61.941 62.300 0.205 0.000 0.880 270 V CB 1.533 33.499 31.823 0.238 0.000 0.991 270 V HN 0.424 nan 8.190 nan 0.000 0.460 271 V N 5.912 125.812 119.914 -0.024 0.000 2.448 271 V HA 0.502 4.623 4.120 0.001 0.000 0.295 271 V C -0.623 175.376 176.094 -0.158 0.000 1.025 271 V CA -0.607 61.692 62.300 -0.001 0.000 0.859 271 V CB 1.725 33.558 31.823 0.018 0.000 0.988 271 V HN 0.641 nan 8.190 nan 0.000 0.431 272 F N 2.532 122.530 119.950 0.080 0.000 2.404 272 F HA 0.385 4.913 4.527 0.001 0.000 0.354 272 F C 0.492 176.364 175.800 0.120 0.000 1.122 272 F CA -0.438 57.620 58.000 0.097 0.000 1.080 272 F CB 1.277 40.329 39.000 0.087 0.000 1.131 272 F HN 0.445 nan 8.300 nan 0.000 0.471 273 D N 3.524 124.097 120.400 0.288 0.000 2.441 273 D HA 0.255 4.896 4.640 0.001 0.000 0.221 273 D C 0.704 177.148 176.300 0.240 0.000 1.156 273 D CA 0.019 54.183 54.000 0.273 0.000 0.896 273 D CB 1.343 42.384 40.800 0.401 0.000 1.028 273 D HN 0.632 nan 8.370 nan 0.000 0.509 274 A N 2.793 125.718 122.820 0.175 0.000 2.239 274 A HA -0.064 4.257 4.320 0.001 0.000 0.209 274 A C 1.897 179.518 177.584 0.061 0.000 1.171 274 A CA 0.826 52.935 52.037 0.121 0.000 0.768 274 A CB -0.292 18.765 19.000 0.095 0.000 0.790 274 A HN 0.516 nan 8.150 nan 0.000 0.478 275 S N -0.617 115.106 115.700 0.038 0.000 2.561 275 S HA 0.080 4.551 4.470 0.001 0.000 0.225 275 S C 0.667 175.224 174.600 -0.072 0.000 0.977 275 S CA 0.043 58.232 58.200 -0.018 0.000 0.926 275 S CB 0.004 63.185 63.200 -0.032 0.000 0.769 275 S HN 0.319 nan 8.310 nan 0.000 0.533 276 K N 2.902 123.261 120.400 -0.068 0.000 2.123 276 K HA 0.488 4.808 4.320 0.001 0.000 0.259 276 K C -2.765 173.817 176.600 -0.030 0.000 0.960 276 K CA -2.497 53.710 56.287 -0.133 0.000 0.872 276 K CB 0.861 33.223 32.500 -0.230 0.000 1.079 276 K HN 0.169 nan 8.250 nan 0.000 0.440 277 P HA 0.135 nan 4.420 nan 0.000 0.274 277 P C -0.694 176.628 177.300 0.036 0.000 1.237 277 P CA -0.159 62.939 63.100 -0.003 0.000 0.793 277 P CB 0.830 32.518 31.700 -0.021 0.000 0.977 278 D N -0.115 120.309 120.400 0.040 0.000 2.440 278 D HA 0.413 5.053 4.640 0.001 0.000 0.258 278 D C 0.916 177.242 176.300 0.043 0.000 1.092 278 D CA -0.204 53.830 54.000 0.057 0.000 1.016 278 D CB 1.294 42.121 40.800 0.045 0.000 1.141 278 D HN 0.426 nan 8.370 nan 0.000 0.552 279 G N -0.888 107.941 108.800 0.049 0.000 2.630 279 G HA2 0.367 4.327 3.960 0.001 0.000 0.223 279 G HA3 0.367 4.327 3.960 0.001 0.000 0.223 279 G C -0.257 174.659 174.900 0.026 0.000 1.434 279 G CA -0.368 44.755 45.100 0.038 0.000 1.057 279 G HN 0.457 nan 8.290 nan 0.000 0.570 280 T N -0.542 114.024 114.554 0.021 0.000 2.932 280 T HA 0.232 4.582 4.350 0.001 0.000 0.312 280 T C -1.597 173.108 174.700 0.009 0.000 1.071 280 T CA -0.638 61.469 62.100 0.012 0.000 1.128 280 T CB 1.333 70.207 68.868 0.009 0.000 0.984 280 T HN 0.150 nan 8.240 nan 0.000 0.549 281 P HA -0.004 nan 4.420 nan 0.000 0.216 281 P C 0.477 177.773 177.300 -0.007 0.000 1.150 281 P CA 1.021 64.120 63.100 -0.001 0.000 0.837 281 P CB 0.226 31.923 31.700 -0.005 0.000 0.786 282 R N -1.118 119.375 120.500 -0.012 0.000 2.604 282 R HA 0.491 4.832 4.340 0.001 0.000 0.270 282 R C -1.408 174.872 176.300 -0.033 0.000 1.052 282 R CA -0.757 55.329 56.100 -0.023 0.000 0.902 282 R CB 1.485 31.771 30.300 -0.024 0.000 1.233 282 R HN -0.296 nan 8.270 nan 0.000 0.455 283 K N 5.738 126.107 120.400 -0.052 0.000 2.695 283 K HA 0.360 4.681 4.320 0.001 0.000 0.255 283 K C -1.923 174.620 176.600 -0.094 0.000 1.016 283 K CA -0.607 55.642 56.287 -0.063 0.000 0.928 283 K CB 0.867 33.337 32.500 -0.051 0.000 1.235 283 K HN 0.572 nan 8.250 nan 0.000 0.467 284 L N 1.814 122.982 121.223 -0.091 0.000 2.518 284 L HA 0.603 4.944 4.340 0.001 0.000 0.257 284 L C -1.683 175.122 176.870 -0.109 0.000 0.980 284 L CA -1.224 53.556 54.840 -0.099 0.000 0.837 284 L CB 1.544 43.553 42.059 -0.083 0.000 1.410 284 L HN 0.365 nan 8.230 nan 0.000 0.410 285 L N 1.300 122.463 121.223 -0.101 0.000 2.375 285 L HA 0.408 4.748 4.340 0.001 0.000 0.271 285 L C -0.284 176.519 176.870 -0.113 0.000 1.107 285 L CA -0.330 54.440 54.840 -0.117 0.000 0.806 285 L CB 1.053 43.073 42.059 -0.065 0.000 1.146 285 L HN 0.657 nan 8.230 nan 0.000 0.447 286 D N 1.584 121.905 120.400 -0.131 0.000 2.347 286 D HA 0.170 4.811 4.640 0.001 0.000 0.235 286 D C 0.396 176.615 176.300 -0.135 0.000 1.149 286 D CA -0.311 53.619 54.000 -0.116 0.000 0.850 286 D CB 1.769 42.502 40.800 -0.112 0.000 1.061 286 D HN 0.300 nan 8.370 nan 0.000 0.487 287 V N 1.530 121.329 119.914 -0.191 0.000 3.342 287 V HA 0.097 4.218 4.120 0.001 0.000 0.322 287 V C 1.758 177.613 176.094 -0.398 0.000 1.370 287 V CA -0.159 61.956 62.300 -0.308 0.000 1.170 287 V CB -0.329 31.239 31.823 -0.424 0.000 1.101 287 V HN 0.384 nan 8.190 nan 0.000 0.442 288 T N 0.960 115.387 114.554 -0.212 0.000 2.624 288 T HA -0.292 4.059 4.350 0.001 0.000 0.268 288 T C 1.896 176.558 174.700 -0.064 0.000 1.041 288 T CA 2.707 64.749 62.100 -0.098 0.000 1.159 288 T CB -0.313 68.530 68.868 -0.042 0.000 0.863 288 T HN 0.598 nan 8.240 nan 0.000 0.434 289 R N 0.158 120.613 120.500 -0.075 0.000 2.091 289 R HA -0.088 4.253 4.340 0.001 0.000 0.238 289 R C 2.437 178.731 176.300 -0.010 0.000 1.136 289 R CA 1.347 57.420 56.100 -0.045 0.000 0.959 289 R CB -0.470 29.786 30.300 -0.073 0.000 0.856 289 R HN 0.307 nan 8.270 nan 0.000 0.437 290 L N 0.160 121.357 121.223 -0.044 0.000 2.056 290 L HA -0.149 4.191 4.340 0.001 0.000 0.207 290 L C 1.816 178.740 176.870 0.091 0.000 1.078 290 L CA 1.916 56.771 54.840 0.025 0.000 0.749 290 L CB -0.507 41.546 42.059 -0.009 0.000 0.901 290 L HN 0.278 nan 8.230 nan 0.000 0.433 291 H N -1.268 117.734 119.070 -0.113 0.000 2.353 291 H HA -0.140 4.416 4.556 0.001 0.000 0.300 291 H C 2.056 177.348 175.328 -0.059 0.000 1.090 291 H CA 1.230 57.086 56.048 -0.320 0.000 1.327 291 H CB 0.139 29.677 29.762 -0.375 0.000 1.383 291 H HN 0.499 nan 8.280 nan 0.000 0.508 292 Q N 0.428 120.314 119.800 0.142 0.000 2.291 292 Q HA -0.079 4.262 4.340 0.001 0.000 0.206 292 Q C 1.678 177.769 176.000 0.152 0.000 0.976 292 Q CA 0.591 56.474 55.803 0.133 0.000 0.875 292 Q CB 0.186 28.974 28.738 0.084 0.000 0.927 292 Q HN 0.519 nan 8.270 nan 0.000 0.450 293 L N -0.707 120.623 121.223 0.177 0.000 2.612 293 L HA 0.129 4.470 4.340 0.001 0.000 0.230 293 L C 0.927 178.021 176.870 0.373 0.000 1.140 293 L CA 0.268 55.263 54.840 0.257 0.000 0.896 293 L CB -0.074 42.156 42.059 0.285 0.000 1.065 293 L HN 0.361 nan 8.230 nan 0.000 0.447 294 G N -0.506 108.463 108.800 0.281 0.000 2.160 294 G HA2 -0.307 3.653 3.960 0.001 0.000 0.244 294 G HA3 -0.307 3.653 3.960 0.001 0.000 0.244 294 G C -0.439 174.595 174.900 0.223 0.000 1.022 294 G CA -0.044 45.232 45.100 0.294 0.000 0.741 294 G HN 0.415 nan 8.290 nan 0.000 0.508 295 W N -0.133 121.090 121.300 -0.129 0.000 2.632 295 W HA 0.761 5.422 4.660 0.002 0.000 0.328 295 W C -0.924 175.484 176.519 -0.184 0.000 1.044 295 W CA -1.250 55.946 57.345 -0.249 0.000 1.225 295 W CB 1.154 30.307 29.460 -0.511 0.000 1.396 295 W HN 0.065 nan 8.180 nan 0.000 0.499 296 Y N 4.829 124.623 120.300 -0.843 0.000 2.492 296 Y HA 0.206 4.757 4.550 0.002 0.000 0.346 296 Y C 0.614 175.709 175.900 -1.343 0.000 0.997 296 Y CA -1.170 56.486 58.100 -0.740 0.000 1.025 296 Y CB 1.383 39.523 38.460 -0.534 0.000 1.263 296 Y HN 0.424 nan 8.280 nan 0.000 0.454 297 H N 0.719 119.346 119.070 -0.739 0.000 2.690 297 H HA 0.245 4.802 4.556 0.001 0.000 0.365 297 H C -0.614 174.559 175.328 -0.258 0.000 1.142 297 H CA 0.123 55.872 56.048 -0.497 0.000 1.417 297 H CB 1.326 31.108 29.762 0.034 0.000 1.446 297 H HN 0.906 nan 8.280 nan 0.000 0.599 298 E N 1.560 121.666 120.200 -0.156 0.000 2.399 298 E HA 0.220 4.571 4.350 0.001 0.000 0.205 298 E C 0.204 176.779 176.600 -0.041 0.000 0.906 298 E CA -0.097 56.210 56.400 -0.156 0.000 0.998 298 E CB 0.694 30.322 29.700 -0.120 0.000 1.002 298 E HN 0.530 nan 8.360 nan 0.000 0.501 299 I N 2.940 123.554 120.570 0.073 0.000 2.337 299 I HA 0.040 4.211 4.170 0.001 0.000 0.291 299 I C 0.592 176.835 176.117 0.211 0.000 1.046 299 I CA -0.475 60.879 61.300 0.090 0.000 1.324 299 I CB 0.904 38.909 38.000 0.008 0.000 1.409 299 I HN -0.010 nan 8.210 nan 0.000 0.494 300 S N 5.647 121.441 115.700 0.157 0.000 2.614 300 S HA 0.198 4.669 4.470 0.001 0.000 0.265 300 S C 0.906 175.638 174.600 0.220 0.000 1.303 300 S CA -0.732 57.583 58.200 0.191 0.000 1.000 300 S CB 1.506 64.775 63.200 0.115 0.000 0.935 300 S HN 0.592 nan 8.310 nan 0.000 0.551 301 L N 1.370 122.717 121.223 0.207 0.000 1.989 301 L HA -0.078 4.263 4.340 0.001 0.000 0.211 301 L C 2.374 179.315 176.870 0.118 0.000 1.071 301 L CA 2.199 57.144 54.840 0.174 0.000 0.749 301 L CB -1.286 40.831 42.059 0.097 0.000 0.890 301 L HN 0.875 nan 8.230 nan 0.000 0.431 302 E N 0.054 120.302 120.200 0.080 0.000 2.058 302 E HA -0.201 4.150 4.350 0.001 0.000 0.194 302 E C 2.179 178.832 176.600 0.089 0.000 0.997 302 E CA 1.517 57.950 56.400 0.055 0.000 0.801 302 E CB -0.788 28.934 29.700 0.037 0.000 0.746 302 E HN 0.614 nan 8.360 nan 0.000 0.450 303 A N 0.890 123.772 122.820 0.102 0.000 1.877 303 A HA -0.040 4.281 4.320 0.001 0.000 0.216 303 A C 2.499 180.172 177.584 0.148 0.000 1.186 303 A CA 1.754 53.851 52.037 0.100 0.000 0.620 303 A CB -1.302 17.738 19.000 0.068 0.000 0.822 303 A HN 0.353 nan 8.150 nan 0.000 0.443 304 G N -0.389 108.548 108.800 0.229 0.000 2.408 304 G HA2 -0.113 3.848 3.960 0.001 0.000 0.217 304 G HA3 -0.113 3.848 3.960 0.001 0.000 0.217 304 G C 1.544 176.760 174.900 0.527 0.000 1.150 304 G CA 0.949 46.296 45.100 0.411 0.000 0.776 304 G HN 0.420 nan 8.290 nan 0.000 0.542 305 L N 0.482 121.907 121.223 0.337 0.000 2.093 305 L HA 0.000 4.341 4.340 0.001 0.000 0.208 305 L C 3.378 180.389 176.870 0.234 0.000 1.085 305 L CA 0.859 55.826 54.840 0.210 0.000 0.755 305 L CB -0.332 41.729 42.059 0.003 0.000 0.904 305 L HN 0.311 nan 8.230 nan 0.000 0.435 306 A N 0.281 123.220 122.820 0.198 0.000 1.873 306 A HA -0.219 4.102 4.320 0.001 0.000 0.215 306 A C 2.542 180.280 177.584 0.256 0.000 1.186 306 A CA 2.034 54.196 52.037 0.207 0.000 0.616 306 A CB -0.759 18.327 19.000 0.143 0.000 0.823 306 A HN 0.501 nan 8.150 nan 0.000 0.442 307 S N -0.888 114.952 115.700 0.234 0.000 2.383 307 S HA -0.144 4.327 4.470 0.001 0.000 0.227 307 S C 1.836 176.628 174.600 0.320 0.000 1.026 307 S CA 1.926 60.266 58.200 0.234 0.000 0.981 307 S CB -1.213 62.090 63.200 0.172 0.000 0.818 307 S HN 0.480 nan 8.310 nan 0.000 0.472 308 T N 0.901 115.691 114.554 0.393 0.000 2.788 308 T HA -0.061 4.290 4.350 0.001 0.000 0.268 308 T C 1.467 176.435 174.700 0.447 0.000 1.044 308 T CA 1.463 63.828 62.100 0.441 0.000 1.139 308 T CB -0.591 68.572 68.868 0.492 0.000 0.867 308 T HN 0.532 nan 8.240 nan 0.000 0.454 309 Y N 1.953 122.404 120.300 0.250 0.000 2.224 309 Y HA -0.126 4.425 4.550 0.001 0.000 0.289 309 Y C 2.616 178.634 175.900 0.197 0.000 1.146 309 Y CA 1.204 59.422 58.100 0.197 0.000 1.182 309 Y CB -0.577 37.971 38.460 0.145 0.000 0.983 309 Y HN 0.045 nan 8.280 nan 0.000 0.524 310 Q N -0.552 119.327 119.800 0.132 0.000 2.096 310 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 310 Q C 2.123 178.118 176.000 -0.008 0.000 0.982 310 Q CA 2.345 58.154 55.803 0.010 0.000 0.850 310 Q CB -1.032 27.770 28.738 0.105 0.000 0.901 310 Q HN 0.664 nan 8.270 nan 0.000 0.422 311 W N -0.414 120.864 121.300 -0.036 0.000 2.358 311 W HA -0.216 4.444 4.660 0.001 0.000 0.303 311 W C 1.842 178.261 176.519 -0.167 0.000 1.208 311 W CA 1.626 58.934 57.345 -0.062 0.000 1.274 311 W CB -0.628 28.840 29.460 0.015 0.000 1.138 311 W HN 0.251 nan 8.180 nan 0.000 0.515 312 F N 0.824 120.683 119.950 -0.152 0.000 2.126 312 F HA -0.233 4.295 4.527 0.001 0.000 0.299 312 F C 1.994 177.447 175.800 -0.578 0.000 1.096 312 F CA 2.143 59.821 58.000 -0.536 0.000 1.255 312 F CB -0.758 37.821 39.000 -0.702 0.000 0.997 312 F HN -0.143 nan 8.300 nan 0.000 0.479 313 L N 0.036 120.861 121.223 -0.665 0.000 2.017 313 L HA -0.214 4.127 4.340 0.001 0.000 0.208 313 L C 2.253 178.786 176.870 -0.563 0.000 1.073 313 L CA 1.861 56.310 54.840 -0.652 0.000 0.745 313 L CB -0.768 41.002 42.059 -0.482 0.000 0.894 313 L HN 0.136 nan 8.230 nan 0.000 0.432 314 E N -0.358 119.535 120.200 -0.511 0.000 2.418 314 E HA -0.079 4.272 4.350 0.001 0.000 0.197 314 E C 0.794 177.053 176.600 -0.568 0.000 1.026 314 E CA 0.401 56.528 56.400 -0.454 0.000 0.862 314 E CB 0.106 29.585 29.700 -0.369 0.000 0.799 314 E HN 0.455 nan 8.360 nan 0.000 0.518 315 N N 0.684 118.909 118.700 -0.791 0.000 2.241 315 N HA -0.014 4.727 4.740 0.001 0.000 0.238 315 N C 0.898 176.037 175.510 -0.617 0.000 1.244 315 N CA 0.045 52.627 53.050 -0.780 0.000 0.880 315 N CB 0.725 38.450 38.487 -1.269 0.000 1.179 315 N HN 0.282 nan 8.380 nan 0.000 0.513 316 Q N -0.265 119.127 119.800 -0.680 0.000 2.291 316 Q HA -0.031 4.310 4.340 0.001 0.000 0.206 316 Q C -0.298 175.529 176.000 -0.288 0.000 0.976 316 Q CA 0.920 56.370 55.803 -0.588 0.000 0.875 316 Q CB -0.116 28.102 28.738 -0.867 0.000 0.927 316 Q HN -0.009 nan 8.270 nan 0.000 0.450 317 D N 1.108 121.320 120.400 -0.312 0.000 2.801 317 D HA 0.139 4.780 4.640 0.001 0.000 0.232 317 D C 0.190 176.308 176.300 -0.304 0.000 1.128 317 D CA 0.118 53.978 54.000 -0.233 0.000 1.003 317 D CB 0.370 41.058 40.800 -0.185 0.000 1.110 317 D HN 0.321 nan 8.370 nan 0.000 0.477 318 R N -0.595 119.642 120.500 -0.439 0.000 2.599 318 R HA 0.106 4.447 4.340 0.001 0.000 0.248 318 R C -0.134 175.725 176.300 -0.736 0.000 0.970 318 R CA -0.085 55.620 56.100 -0.658 0.000 1.188 318 R CB 0.690 30.390 30.300 -0.998 0.000 1.736 318 R HN -0.011 nan 8.270 nan 0.000 0.504 319 F N 0.000 119.960 119.950 0.017 0.000 2.286 319 F HA 0.000 4.528 4.527 0.002 0.000 0.279 319 F CA 0.000 58.059 58.000 0.099 0.000 1.383 319 F CB 0.000 39.132 39.000 0.219 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574