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 3oz6_1_B DATA FIRST_RESID 2 DATA SEQUENCE RVDRHVLRKY ELVKKLGKGX XGIVWKSIDR RTGEVVAVKK IFDAFQNSTD DATA SEQUENCE AQRTFREIMI LTELSGHENI VNLLNVLRAD NDRDVYLVFD YMETDLHAVI DATA SEQUENCE RANILEPVHK QYVVYQLIKV IKYLHSGGLL HRDMKPSNIL LNAECHVKVA DATA SEQUENCE DFGLSRSFVN IXXXTNNIPX XXXXXXXXXX XXXXXXXXXX ATRWYRAPEI DATA SEQUENCE LLGSTKYTKG IDMWSLGCIL GEILCGKPIF PGSSTMNQLE RIIGVIDFPS DATA SEQUENCE NEDVESIQSP FAKTMIESLK EKXXXXXSNK RDIFTKWKNL LLKINPKADC DATA SEQUENCE NEEALDLLDK LLQFNPNKRI SANDALKHPF VSIFHNPNEE PNCDHIITIP DATA SEQUENCE IXXXXKHSID DYRNLVYSEI SRRKRE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.410 176.300 0.184 0.000 0.893 2 R CA 0.000 56.209 56.100 0.182 0.000 0.921 2 R CB 0.000 30.451 30.300 0.252 0.000 0.687 3 V N 4.009 123.969 119.914 0.078 0.000 2.488 3 V HA 0.308 4.422 4.120 -0.009 0.000 0.277 3 V C -0.738 175.321 176.094 -0.057 0.000 1.046 3 V CA -0.742 61.560 62.300 0.004 0.000 0.986 3 V CB 1.366 33.013 31.823 -0.293 0.000 0.989 3 V HN 0.535 nan 8.190 nan 0.000 0.475 4 D N 3.973 124.324 120.400 -0.081 0.000 2.488 4 D HA 0.127 4.761 4.640 -0.009 0.000 0.238 4 D C 1.439 177.652 176.300 -0.145 0.000 1.138 4 D CA 0.544 54.508 54.000 -0.060 0.000 0.873 4 D CB 0.744 41.574 40.800 0.049 0.000 1.183 4 D HN 0.607 nan 8.370 nan 0.000 0.458 5 R N 2.803 123.280 120.500 -0.038 0.000 2.159 5 R HA -0.181 4.153 4.340 -0.009 0.000 0.237 5 R C 1.827 178.094 176.300 -0.055 0.000 1.131 5 R CA 2.113 58.183 56.100 -0.050 0.000 0.982 5 R CB -1.636 28.656 30.300 -0.013 0.000 0.868 5 R HN 0.796 nan 8.270 nan 0.000 0.453 6 H N -1.144 117.842 119.070 -0.139 0.000 2.462 6 H HA 0.165 4.716 4.556 -0.009 0.000 0.292 6 H C 2.005 177.240 175.328 -0.155 0.000 1.049 6 H CA 1.513 57.482 56.048 -0.132 0.000 1.334 6 H CB -0.597 29.098 29.762 -0.112 0.000 1.404 6 H HN 0.323 nan 8.280 nan 0.000 0.544 7 V N 1.704 121.184 119.914 -0.724 0.000 2.488 7 V HA -0.041 4.074 4.120 -0.009 0.000 0.246 7 V C 2.915 178.850 176.094 -0.264 0.000 1.046 7 V CA 1.261 63.215 62.300 -0.577 0.000 1.053 7 V CB -0.675 30.640 31.823 -0.847 0.000 0.679 7 V HN 0.262 nan 8.190 nan 0.000 0.458 8 L N -0.799 120.268 121.223 -0.259 0.000 2.141 8 L HA -0.127 4.207 4.340 -0.009 0.000 0.209 8 L C 2.813 179.595 176.870 -0.148 0.000 1.094 8 L CA 1.454 56.186 54.840 -0.181 0.000 0.763 8 L CB -0.374 41.587 42.059 -0.164 0.000 0.908 8 L HN 0.394 nan 8.230 nan 0.000 0.437 9 R N -0.216 120.195 120.500 -0.148 0.000 2.189 9 R HA -0.102 4.233 4.340 -0.009 0.000 0.223 9 R C 2.046 178.234 176.300 -0.188 0.000 1.092 9 R CA 1.031 57.052 56.100 -0.132 0.000 0.989 9 R CB 0.085 30.329 30.300 -0.093 0.000 0.876 9 R HN 0.318 nan 8.270 nan 0.000 0.457 10 K N -1.558 118.681 120.400 -0.269 0.000 2.308 10 K HA 0.083 4.398 4.320 -0.009 0.000 0.197 10 K C -0.367 175.775 176.600 -0.764 0.000 1.049 10 K CA 0.561 56.543 56.287 -0.509 0.000 0.991 10 K CB 0.665 32.812 32.500 -0.588 0.000 0.836 10 K HN 0.022 nan 8.250 nan 0.000 0.500 11 Y N 0.570 120.773 120.300 -0.160 0.000 2.477 11 Y HA 0.251 4.796 4.550 -0.009 0.000 0.347 11 Y C -0.559 175.249 175.900 -0.155 0.000 0.981 11 Y CA -1.164 56.847 58.100 -0.148 0.000 1.033 11 Y CB 1.821 40.183 38.460 -0.163 0.000 1.245 11 Y HN -0.148 nan 8.280 nan 0.000 0.455 12 E N 3.777 123.990 120.200 0.023 0.000 2.115 12 E HA 0.349 4.693 4.350 -0.009 0.000 0.282 12 E C -1.327 175.252 176.600 -0.035 0.000 0.987 12 E CA -0.452 55.929 56.400 -0.031 0.000 0.797 12 E CB 0.662 30.342 29.700 -0.032 0.000 1.086 12 E HN 0.649 nan 8.360 nan 0.000 0.397 13 L N 5.551 126.717 121.223 -0.095 0.000 2.385 13 L HA 0.088 4.423 4.340 -0.009 0.000 0.281 13 L C 1.079 177.954 176.870 0.009 0.000 1.106 13 L CA -0.439 54.340 54.840 -0.100 0.000 0.856 13 L CB 0.869 42.711 42.059 -0.361 0.000 1.186 13 L HN 0.552 nan 8.230 nan 0.000 0.453 14 V N 2.728 122.676 119.914 0.057 0.000 2.374 14 V HA 0.064 4.179 4.120 -0.009 0.000 0.241 14 V C 0.949 177.107 176.094 0.107 0.000 1.034 14 V CA 1.778 64.109 62.300 0.051 0.000 1.037 14 V CB -0.221 31.602 31.823 0.001 0.000 0.682 14 V HN 0.823 nan 8.190 nan 0.000 0.463 15 K N -0.318 120.182 120.400 0.166 0.000 2.546 15 K HA 0.757 5.071 4.320 -0.009 0.000 0.264 15 K C -0.574 176.138 176.600 0.186 0.000 0.937 15 K CA -0.180 56.208 56.287 0.170 0.000 0.833 15 K CB 0.911 33.468 32.500 0.094 0.000 1.378 15 K HN 0.296 nan 8.250 nan 0.000 0.432 16 K N 0.906 121.349 120.400 0.072 0.000 2.185 16 K HA 0.777 5.092 4.320 -0.009 0.000 0.271 16 K C 0.686 177.203 176.600 -0.137 0.000 1.013 16 K CA 0.481 56.620 56.287 -0.247 0.000 0.943 16 K CB 0.133 32.424 32.500 -0.347 0.000 0.998 16 K HN 1.638 nan 8.250 nan 0.000 0.468 17 L N -1.528 119.583 121.223 -0.187 0.000 3.695 17 L HA 0.449 4.784 4.340 -0.009 0.000 0.349 17 L C 0.582 177.391 176.870 -0.102 0.000 1.304 17 L CA -0.134 54.659 54.840 -0.078 0.000 1.078 17 L CB 0.464 42.534 42.059 0.019 0.000 1.440 17 L HN 0.696 nan 8.230 nan 0.000 0.620 18 G N -0.555 108.125 108.800 -0.200 0.000 2.537 18 G HA2 0.675 4.629 3.960 -0.009 0.000 0.323 18 G HA3 0.675 4.629 3.960 -0.009 0.000 0.323 18 G C -0.144 174.675 174.900 -0.135 0.000 1.207 18 G CA 0.312 45.312 45.100 -0.166 0.000 0.976 18 G HN 0.145 nan 8.290 nan 0.000 0.487 19 K N -1.177 119.178 120.400 -0.075 0.000 2.537 19 K HA 0.788 5.103 4.320 -0.009 0.000 0.216 19 K C 0.929 177.534 176.600 0.008 0.000 1.349 19 K CA 1.305 57.569 56.287 -0.038 0.000 0.841 19 K CB 0.284 32.765 32.500 -0.031 0.000 1.659 19 K HN 2.109 nan 8.250 nan 0.000 0.435 24 I N -0.603 119.881 120.570 -0.145 0.000 2.607 24 I HA 0.832 4.996 4.170 -0.009 0.000 0.305 24 I C -0.573 175.296 176.117 -0.414 0.000 0.995 24 I CA -1.331 59.775 61.300 -0.325 0.000 1.148 24 I CB 1.861 39.566 38.000 -0.493 0.000 1.323 24 I HN 0.243 nan 8.210 nan 0.000 0.461 25 V N 2.579 122.188 119.914 -0.509 0.000 2.709 25 V HA 0.459 4.573 4.120 -0.009 0.000 0.308 25 V C -1.006 174.878 176.094 -0.349 0.000 1.062 25 V CA -0.453 61.703 62.300 -0.240 0.000 0.901 25 V CB 2.204 34.012 31.823 -0.023 0.000 1.003 25 V HN 0.677 nan 8.190 nan 0.000 0.425 26 W N 1.257 122.552 121.300 -0.007 0.000 2.702 26 W HA 0.402 5.057 4.660 -0.009 0.000 0.331 26 W C -0.054 176.469 176.519 0.006 0.000 1.049 26 W CA -1.006 56.340 57.345 0.003 0.000 1.230 26 W CB 2.249 31.696 29.460 -0.023 0.000 1.408 26 W HN 0.472 nan 8.180 nan 0.000 0.492 27 K N 2.390 122.926 120.400 0.228 0.000 2.363 27 K HA 0.358 4.672 4.320 -0.009 0.000 0.289 27 K C -0.413 176.198 176.600 0.018 0.000 1.063 27 K CA 0.334 56.656 56.287 0.058 0.000 0.967 27 K CB 0.032 32.520 32.500 -0.021 0.000 0.987 27 K HN 0.494 nan 8.250 nan 0.000 0.473 28 S N 3.072 118.755 115.700 -0.029 0.000 2.709 28 S HA 0.671 5.136 4.470 -0.009 0.000 0.302 28 S C -0.633 173.956 174.600 -0.018 0.000 1.127 28 S CA -0.850 57.344 58.200 -0.010 0.000 0.905 28 S CB 1.365 64.561 63.200 -0.007 0.000 1.151 28 S HN 0.843 nan 8.310 nan 0.000 0.510 29 I N 0.752 121.345 120.570 0.037 0.000 2.498 29 I HA 0.424 4.589 4.170 -0.009 0.000 0.290 29 I C -1.236 174.949 176.117 0.113 0.000 1.032 29 I CA -0.454 60.871 61.300 0.043 0.000 1.073 29 I CB 1.532 39.527 38.000 -0.009 0.000 1.251 29 I HN 0.485 nan 8.210 nan 0.000 0.426 30 D N 6.927 127.400 120.400 0.122 0.000 2.342 30 D HA 0.117 4.751 4.640 -0.009 0.000 0.260 30 D C 0.991 177.239 176.300 -0.086 0.000 1.278 30 D CA 0.174 54.187 54.000 0.022 0.000 0.910 30 D CB 0.963 41.801 40.800 0.064 0.000 1.079 30 D HN 0.643 nan 8.370 nan 0.000 0.496 31 R N 2.955 123.354 120.500 -0.169 0.000 2.159 31 R HA -0.165 4.170 4.340 -0.009 0.000 0.237 31 R C 2.057 178.289 176.300 -0.114 0.000 1.131 31 R CA 0.899 56.920 56.100 -0.132 0.000 0.982 31 R CB 0.114 30.320 30.300 -0.157 0.000 0.868 31 R HN 0.441 nan 8.270 nan 0.000 0.453 32 R N 0.282 120.702 120.500 -0.133 0.000 2.080 32 R HA -0.069 4.266 4.340 -0.009 0.000 0.222 32 R C 2.014 178.278 176.300 -0.061 0.000 1.107 32 R CA 1.803 57.846 56.100 -0.096 0.000 0.980 32 R CB 0.116 30.351 30.300 -0.108 0.000 0.879 32 R HN 0.276 nan 8.270 nan 0.000 0.439 33 T N -4.681 109.843 114.554 -0.050 0.000 3.023 33 T HA 0.233 4.578 4.350 -0.009 0.000 0.249 33 T C 1.325 176.015 174.700 -0.017 0.000 1.050 33 T CA 0.627 62.712 62.100 -0.024 0.000 1.088 33 T CB 0.817 69.680 68.868 -0.008 0.000 0.946 33 T HN 0.362 nan 8.240 nan 0.000 0.480 34 G N 0.735 109.524 108.800 -0.019 0.000 2.175 34 G HA2 -0.031 3.923 3.960 -0.009 0.000 0.244 34 G HA3 -0.031 3.923 3.960 -0.009 0.000 0.244 34 G C 0.043 174.942 174.900 -0.001 0.000 0.982 34 G CA 0.515 45.607 45.100 -0.014 0.000 0.641 34 G HN 1.133 nan 8.290 nan 0.000 0.527 35 E N 0.434 120.642 120.200 0.014 0.000 2.338 35 E HA 0.626 4.971 4.350 -0.009 0.000 0.272 35 E C 0.524 177.143 176.600 0.030 0.000 1.029 35 E CA 0.096 56.512 56.400 0.028 0.000 0.872 35 E CB 1.342 31.069 29.700 0.044 0.000 1.015 35 E HN 1.156 nan 8.360 nan 0.000 0.417 36 V N 2.819 122.738 119.914 0.009 0.000 2.521 36 V HA 0.418 4.532 4.120 -0.009 0.000 0.286 36 V C 0.715 176.828 176.094 0.032 0.000 1.034 36 V CA 0.337 62.608 62.300 -0.047 0.000 1.045 36 V CB 0.296 32.020 31.823 -0.165 0.000 0.974 36 V HN 0.894 nan 8.190 nan 0.000 0.480 37 V N 2.225 122.153 119.914 0.024 0.000 3.167 37 V HA 1.035 5.150 4.120 -0.009 0.000 0.310 37 V C -0.245 175.894 176.094 0.074 0.000 1.207 37 V CA -1.010 61.338 62.300 0.081 0.000 1.059 37 V CB 2.076 33.916 31.823 0.028 0.000 1.079 37 V HN 0.999 nan 8.190 nan 0.000 0.446 38 A N 1.005 123.865 122.820 0.067 0.000 2.287 38 A HA 0.816 5.131 4.320 -0.009 0.000 0.317 38 A C -0.715 176.676 177.584 -0.321 0.000 1.220 38 A CA -0.614 51.442 52.037 0.033 0.000 0.835 38 A CB 1.268 20.409 19.000 0.236 0.000 1.180 38 A HN 1.304 nan 8.150 nan 0.000 0.500 39 V N 4.059 123.859 119.914 -0.190 0.000 2.311 39 V HA 0.301 4.415 4.120 -0.009 0.000 0.275 39 V C 0.275 176.356 176.094 -0.022 0.000 1.022 39 V CA -0.477 61.675 62.300 -0.246 0.000 0.830 39 V CB 1.139 32.805 31.823 -0.261 0.000 1.012 39 V HN 0.875 nan 8.190 nan 0.000 0.452 40 K N 4.404 124.676 120.400 -0.213 0.000 2.138 40 K HA 0.484 4.799 4.320 -0.009 0.000 0.263 40 K C -0.461 176.124 176.600 -0.024 0.000 0.965 40 K CA -0.759 55.493 56.287 -0.058 0.000 0.868 40 K CB 1.309 33.777 32.500 -0.053 0.000 1.083 40 K HN 0.571 nan 8.250 nan 0.000 0.443 41 K N 5.725 126.091 120.400 -0.055 0.000 2.389 41 K HA 0.270 4.585 4.320 -0.009 0.000 0.261 41 K C -0.876 175.403 176.600 -0.534 0.000 1.014 41 K CA -0.506 55.548 56.287 -0.388 0.000 0.920 41 K CB 0.583 32.915 32.500 -0.280 0.000 1.149 41 K HN 0.525 nan 8.250 nan 0.000 0.444 42 I N 5.321 125.628 120.570 -0.438 0.000 2.337 42 I HA 0.160 4.325 4.170 -0.009 0.000 0.291 42 I C -0.414 175.515 176.117 -0.313 0.000 1.046 42 I CA -0.518 60.601 61.300 -0.303 0.000 1.324 42 I CB 0.305 38.195 38.000 -0.184 0.000 1.409 42 I HN 0.437 nan 8.210 nan 0.000 0.494 43 F N 4.776 124.672 119.950 -0.089 0.000 2.427 43 F HA 0.144 4.666 4.527 -0.009 0.000 0.352 43 F C 1.099 176.861 175.800 -0.063 0.000 1.100 43 F CA -0.509 57.455 58.000 -0.059 0.000 1.191 43 F CB 0.172 39.153 39.000 -0.031 0.000 1.128 43 F HN 0.531 nan 8.300 nan 0.000 0.533 44 D N 2.051 122.545 120.400 0.156 0.000 2.697 44 D HA -0.227 4.407 4.640 -0.009 0.000 0.235 44 D C 1.195 177.474 176.300 -0.035 0.000 1.167 44 D CA 0.694 54.744 54.000 0.084 0.000 0.656 44 D CB -0.408 40.445 40.800 0.087 0.000 1.025 44 D HN 0.721 nan 8.370 nan 0.000 0.419 45 A N -0.476 122.236 122.820 -0.180 0.000 2.070 45 A HA -0.067 4.248 4.320 -0.009 0.000 0.220 45 A C 1.199 178.347 177.584 -0.726 0.000 1.159 45 A CA 0.945 52.668 52.037 -0.523 0.000 0.656 45 A CB -0.116 18.400 19.000 -0.807 0.000 0.800 45 A HN 0.320 nan 8.150 nan 0.000 0.453 46 F N -2.111 117.855 119.950 0.027 0.000 2.841 46 F HA 0.394 4.915 4.527 -0.009 0.000 0.358 46 F C 1.905 177.722 175.800 0.028 0.000 1.261 46 F CA 0.163 58.175 58.000 0.021 0.000 1.233 46 F CB -0.257 38.747 39.000 0.007 0.000 1.008 46 F HN 0.214 nan 8.300 nan 0.000 0.507 47 Q N 0.849 120.718 119.800 0.115 0.000 2.311 47 Q HA 0.141 4.476 4.340 -0.009 0.000 0.203 47 Q C 0.380 176.424 176.000 0.073 0.000 0.954 47 Q CA 1.645 57.501 55.803 0.088 0.000 0.885 47 Q CB -0.759 28.011 28.738 0.054 0.000 0.963 47 Q HN 0.715 nan 8.270 nan 0.000 0.471 48 N N -3.998 114.744 118.700 0.069 0.000 2.927 48 N HA 0.254 4.989 4.740 -0.009 0.000 0.248 48 N C 0.420 175.971 175.510 0.069 0.000 1.443 48 N CA 0.041 53.127 53.050 0.060 0.000 0.870 48 N CB 0.649 39.155 38.487 0.032 0.000 1.444 48 N HN 0.006 nan 8.380 nan 0.000 0.519 49 S N -2.023 113.724 115.700 0.078 0.000 2.419 49 S HA -0.114 4.351 4.470 -0.009 0.000 0.233 49 S C 1.960 176.568 174.600 0.014 0.000 1.016 49 S CA 1.678 59.940 58.200 0.102 0.000 0.974 49 S CB -1.571 61.705 63.200 0.126 0.000 0.786 49 S HN 0.935 nan 8.310 nan 0.000 0.492 50 T N 1.982 116.532 114.554 -0.007 0.000 2.770 50 T HA -0.064 4.281 4.350 -0.009 0.000 0.263 50 T C 1.681 176.329 174.700 -0.088 0.000 1.039 50 T CA 1.445 63.519 62.100 -0.044 0.000 1.142 50 T CB -0.565 68.287 68.868 -0.026 0.000 0.868 50 T HN 0.288 nan 8.240 nan 0.000 0.435 51 D N 1.337 121.691 120.400 -0.078 0.000 2.097 51 D HA 0.038 4.672 4.640 -0.009 0.000 0.197 51 D C 2.683 178.874 176.300 -0.183 0.000 0.984 51 D CA 1.391 55.319 54.000 -0.120 0.000 0.826 51 D CB -0.495 40.241 40.800 -0.105 0.000 0.973 51 D HN 0.493 nan 8.370 nan 0.000 0.460 52 A N 1.029 123.772 122.820 -0.130 0.000 1.892 52 A HA -0.294 4.021 4.320 -0.009 0.000 0.218 52 A C 2.189 179.583 177.584 -0.317 0.000 1.188 52 A CA 2.260 54.258 52.037 -0.064 0.000 0.631 52 A CB -0.845 18.285 19.000 0.217 0.000 0.822 52 A HN 0.288 nan 8.150 nan 0.000 0.447 53 Q N -0.773 118.662 119.800 -0.608 0.000 2.079 53 Q HA -0.132 4.203 4.340 -0.009 0.000 0.200 53 Q C 2.297 178.133 176.000 -0.274 0.000 0.974 53 Q CA 1.422 56.756 55.803 -0.782 0.000 0.840 53 Q CB -0.113 28.253 28.738 -0.620 0.000 0.898 53 Q HN 0.651 nan 8.270 nan 0.000 0.430 54 R N -0.612 119.770 120.500 -0.197 0.000 2.096 54 R HA -0.080 4.255 4.340 -0.009 0.000 0.235 54 R C 2.281 178.514 176.300 -0.112 0.000 1.127 54 R CA 1.723 57.744 56.100 -0.132 0.000 0.968 54 R CB -0.232 29.996 30.300 -0.121 0.000 0.861 54 R HN 0.299 nan 8.270 nan 0.000 0.440 55 T N 0.804 115.279 114.554 -0.132 0.000 2.737 55 T HA -0.144 4.201 4.350 -0.009 0.000 0.265 55 T C 1.350 176.054 174.700 0.007 0.000 1.038 55 T CA 1.275 63.307 62.100 -0.114 0.000 1.144 55 T CB -0.291 68.397 68.868 -0.300 0.000 0.866 55 T HN 0.190 nan 8.240 nan 0.000 0.434 56 F N 2.207 122.112 119.950 -0.076 0.000 2.102 56 F HA -0.003 4.520 4.527 -0.008 0.000 0.298 56 F C 2.514 178.309 175.800 -0.009 0.000 1.105 56 F CA 1.305 59.313 58.000 0.013 0.000 1.239 56 F CB -0.267 38.770 39.000 0.061 0.000 0.991 56 F HN -0.101 nan 8.300 nan 0.000 0.474 57 R N 0.190 120.580 120.500 -0.184 0.000 2.081 57 R HA -0.214 4.121 4.340 -0.009 0.000 0.235 57 R C 2.286 178.469 176.300 -0.196 0.000 1.131 57 R CA 1.829 57.787 56.100 -0.237 0.000 0.960 57 R CB -0.477 29.765 30.300 -0.096 0.000 0.856 57 R HN 0.373 nan 8.270 nan 0.000 0.436 58 E N 0.680 120.809 120.200 -0.117 0.000 2.038 58 E HA -0.196 4.149 4.350 -0.009 0.000 0.195 58 E C 1.842 178.392 176.600 -0.084 0.000 1.000 58 E CA 2.005 58.367 56.400 -0.063 0.000 0.803 58 E CB -0.251 29.427 29.700 -0.036 0.000 0.750 58 E HN 0.449 nan 8.360 nan 0.000 0.448 59 I N -0.210 120.307 120.570 -0.088 0.000 2.163 59 I HA -0.285 3.880 4.170 -0.009 0.000 0.243 59 I C 2.205 178.238 176.117 -0.139 0.000 1.085 59 I CA 0.980 62.242 61.300 -0.065 0.000 1.347 59 I CB -0.276 37.726 38.000 0.004 0.000 1.044 59 I HN 0.255 nan 8.210 nan 0.000 0.408 60 M N -0.224 119.203 119.600 -0.290 0.000 2.175 60 M HA -0.107 4.367 4.480 -0.009 0.000 0.264 60 M C 2.349 178.525 176.300 -0.207 0.000 1.063 60 M CA 1.561 56.677 55.300 -0.307 0.000 1.119 60 M CB -0.894 31.366 32.600 -0.566 0.000 1.377 60 M HN 0.142 nan 8.290 nan 0.000 0.415 61 I N -0.014 120.433 120.570 -0.206 0.000 2.202 61 I HA -0.245 3.920 4.170 -0.009 0.000 0.242 61 I C 2.348 178.315 176.117 -0.249 0.000 1.091 61 I CA 1.286 62.468 61.300 -0.196 0.000 1.368 61 I CB -1.074 36.823 38.000 -0.172 0.000 1.058 61 I HN 0.266 nan 8.210 nan 0.000 0.410 62 L N -0.027 121.051 121.223 -0.241 0.000 2.141 62 L HA -0.183 4.151 4.340 -0.009 0.000 0.209 62 L C 2.485 179.283 176.870 -0.120 0.000 1.094 62 L CA 1.209 55.915 54.840 -0.223 0.000 0.763 62 L CB -0.847 41.131 42.059 -0.135 0.000 0.908 62 L HN 0.238 nan 8.230 nan 0.000 0.437 63 T N -1.255 113.247 114.554 -0.086 0.000 2.737 63 T HA -0.151 4.194 4.350 -0.009 0.000 0.265 63 T C 1.843 176.520 174.700 -0.037 0.000 1.038 63 T CA 0.905 62.979 62.100 -0.044 0.000 1.144 63 T CB -0.077 68.768 68.868 -0.038 0.000 0.866 63 T HN 0.211 nan 8.240 nan 0.000 0.434 64 E N 1.116 121.286 120.200 -0.050 0.000 2.058 64 E HA -0.046 4.298 4.350 -0.009 0.000 0.194 64 E C 1.834 178.455 176.600 0.035 0.000 0.997 64 E CA 0.998 57.396 56.400 -0.004 0.000 0.801 64 E CB -0.235 29.467 29.700 0.004 0.000 0.746 64 E HN 0.464 nan 8.360 nan 0.000 0.450 65 L N 0.817 122.028 121.223 -0.021 0.000 2.611 65 L HA 0.100 4.435 4.340 -0.009 0.000 0.229 65 L C 0.741 177.619 176.870 0.012 0.000 1.137 65 L CA -0.348 54.501 54.840 0.014 0.000 0.901 65 L CB 0.169 42.156 42.059 -0.120 0.000 1.098 65 L HN -0.214 nan 8.230 nan 0.000 0.456 66 S N 0.858 116.559 115.700 0.001 0.000 2.715 66 S HA 0.119 4.583 4.470 -0.009 0.000 0.318 66 S C 1.350 175.965 174.600 0.025 0.000 1.242 66 S CA 1.044 59.250 58.200 0.009 0.000 1.044 66 S CB 0.315 63.522 63.200 0.012 0.000 0.760 66 S HN 0.724 nan 8.310 nan 0.000 0.501 67 G N 1.801 110.614 108.800 0.021 0.000 2.176 67 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.253 67 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.253 67 G C 0.040 174.931 174.900 -0.016 0.000 0.979 67 G CA 0.236 45.340 45.100 0.007 0.000 0.641 67 G HN 0.868 nan 8.290 nan 0.000 0.530 68 H N 1.574 120.592 119.070 -0.087 0.000 2.767 68 H HA 0.291 4.841 4.556 -0.011 0.000 0.316 68 H C 1.579 176.861 175.328 -0.077 0.000 1.059 68 H CA 0.669 56.625 56.048 -0.153 0.000 1.461 68 H CB 0.594 30.204 29.762 -0.253 0.000 1.475 68 H HN 0.518 nan 8.280 nan 0.000 0.531 69 E N 3.176 123.320 120.200 -0.094 0.000 2.130 69 E HA -0.236 4.109 4.350 -0.009 0.000 0.196 69 E C 0.408 177.179 176.600 0.286 0.000 0.998 69 E CA 1.496 57.956 56.400 0.100 0.000 0.806 69 E CB 0.147 29.875 29.700 0.047 0.000 0.738 69 E HN 0.673 nan 8.360 nan 0.000 0.459 70 N N -0.175 118.735 118.700 0.350 0.000 2.279 70 N HA 0.224 4.959 4.740 -0.009 0.000 0.226 70 N C -0.682 174.842 175.510 0.023 0.000 1.126 70 N CA -0.071 53.026 53.050 0.079 0.000 0.846 70 N CB 0.710 39.182 38.487 -0.024 0.000 1.050 70 N HN -0.008 nan 8.380 nan 0.000 0.502 71 I N 0.550 121.168 120.570 0.080 0.000 2.545 71 I HA 0.214 4.378 4.170 -0.009 0.000 0.292 71 I C -0.292 175.840 176.117 0.025 0.000 1.040 71 I CA -1.143 60.174 61.300 0.027 0.000 1.068 71 I CB 2.534 40.484 38.000 -0.084 0.000 1.251 71 I HN -0.220 nan 8.210 nan 0.000 0.424 72 V N 5.456 125.369 119.914 -0.000 0.000 2.393 72 V HA -0.053 4.061 4.120 -0.009 0.000 0.257 72 V C 0.562 176.642 176.094 -0.025 0.000 1.040 72 V CA 0.048 62.318 62.300 -0.050 0.000 1.097 72 V CB -0.701 30.991 31.823 -0.219 0.000 1.101 72 V HN 0.691 nan 8.190 nan 0.000 0.479 73 N N 4.155 122.880 118.700 0.041 0.000 2.454 73 N HA 0.119 4.854 4.740 -0.009 0.000 0.260 73 N C -0.214 175.371 175.510 0.125 0.000 1.218 73 N CA -0.343 52.742 53.050 0.058 0.000 0.904 73 N CB 0.454 38.981 38.487 0.066 0.000 1.065 73 N HN 0.644 nan 8.380 nan 0.000 0.462 74 L N 5.468 126.751 121.223 0.099 0.000 2.385 74 L HA 0.069 4.404 4.340 -0.009 0.000 0.281 74 L C 0.885 177.821 176.870 0.109 0.000 1.106 74 L CA -0.178 54.748 54.840 0.143 0.000 0.856 74 L CB 0.501 42.620 42.059 0.100 0.000 1.186 74 L HN 0.760 nan 8.230 nan 0.000 0.453 75 L N 3.700 124.992 121.223 0.116 0.000 2.249 75 L HA 0.154 4.489 4.340 -0.009 0.000 0.207 75 L C 0.524 177.447 176.870 0.087 0.000 1.090 75 L CA 0.427 55.322 54.840 0.091 0.000 0.802 75 L CB -0.108 42.007 42.059 0.093 0.000 0.947 75 L HN 0.602 nan 8.230 nan 0.000 0.453 76 N N -1.349 117.398 118.700 0.077 0.000 2.598 76 N HA 0.393 5.128 4.740 -0.009 0.000 0.263 76 N C -1.687 173.871 175.510 0.080 0.000 1.254 76 N CA -0.284 52.820 53.050 0.089 0.000 0.863 76 N CB 2.568 41.138 38.487 0.137 0.000 1.586 76 N HN -0.315 nan 8.380 nan 0.000 0.491 77 V N 2.413 122.393 119.914 0.109 0.000 2.525 77 V HA 0.582 4.697 4.120 -0.009 0.000 0.299 77 V C -0.674 175.520 176.094 0.167 0.000 1.034 77 V CA -0.620 61.764 62.300 0.139 0.000 0.863 77 V CB 1.375 33.292 31.823 0.157 0.000 0.999 77 V HN 0.472 nan 8.190 nan 0.000 0.423 78 L N 4.196 125.544 121.223 0.208 0.000 2.356 78 L HA 0.803 5.137 4.340 -0.009 0.000 0.277 78 L C 0.626 177.713 176.870 0.363 0.000 0.996 78 L CA -0.544 54.447 54.840 0.253 0.000 0.822 78 L CB 1.626 43.773 42.059 0.146 0.000 1.256 78 L HN 0.783 nan 8.230 nan 0.000 0.413 79 R N 2.239 122.913 120.500 0.289 0.000 2.491 79 R HA 0.751 5.086 4.340 -0.009 0.000 0.283 79 R C 0.130 176.639 176.300 0.347 0.000 1.072 79 R CA 0.175 56.412 56.100 0.229 0.000 1.048 79 R CB 0.048 30.237 30.300 -0.185 0.000 0.983 79 R HN 0.815 nan 8.270 nan 0.000 0.450 80 A N 1.330 124.394 122.820 0.408 0.000 2.327 80 A HA 0.407 4.722 4.320 -0.009 0.000 0.283 80 A C 0.378 178.104 177.584 0.236 0.000 1.127 80 A CA -0.395 51.908 52.037 0.444 0.000 0.810 80 A CB 0.610 19.847 19.000 0.395 0.000 1.066 80 A HN 0.852 nan 8.150 nan 0.000 0.492 81 D N 1.088 121.600 120.400 0.186 0.000 2.221 81 D HA -0.174 4.460 4.640 -0.009 0.000 0.204 81 D C 1.354 177.714 176.300 0.100 0.000 0.982 81 D CA 2.103 56.151 54.000 0.080 0.000 0.857 81 D CB -0.097 40.743 40.800 0.065 0.000 0.934 81 D HN 0.837 nan 8.370 nan 0.000 0.475 82 N N -0.332 118.458 118.700 0.149 0.000 2.412 82 N HA -0.078 4.657 4.740 -0.009 0.000 0.184 82 N C 0.142 175.748 175.510 0.160 0.000 1.101 82 N CA 0.372 53.507 53.050 0.141 0.000 0.881 82 N CB 0.225 38.803 38.487 0.151 0.000 0.969 82 N HN -0.184 nan 8.380 nan 0.000 0.459 83 D N -0.724 119.799 120.400 0.205 0.000 3.006 83 D HA -0.224 4.411 4.640 -0.009 0.000 0.208 83 D C 0.924 177.395 176.300 0.284 0.000 1.116 83 D CA 0.874 55.026 54.000 0.254 0.000 0.998 83 D CB -0.778 40.131 40.800 0.183 0.000 1.124 83 D HN 0.584 nan 8.370 nan 0.000 0.413 84 R N -0.013 120.654 120.500 0.279 0.000 2.123 84 R HA 0.047 4.382 4.340 -0.009 0.000 0.209 84 R C 0.736 177.213 176.300 0.295 0.000 1.078 84 R CA 0.387 56.662 56.100 0.291 0.000 1.028 84 R CB 0.336 30.752 30.300 0.194 0.000 0.939 84 R HN 0.159 nan 8.270 nan 0.000 0.463 85 D N 0.020 120.552 120.400 0.221 0.000 2.466 85 D HA 0.321 4.956 4.640 -0.009 0.000 0.262 85 D C -0.677 175.696 176.300 0.121 0.000 1.177 85 D CA -0.328 53.714 54.000 0.069 0.000 1.035 85 D CB 1.697 42.460 40.800 -0.061 0.000 1.105 85 D HN -0.230 nan 8.370 nan 0.000 0.551 86 V N 0.124 119.982 119.914 -0.092 0.000 3.048 86 V HA 0.317 4.432 4.120 -0.009 0.000 0.303 86 V C -1.929 174.027 176.094 -0.230 0.000 1.214 86 V CA -0.634 61.685 62.300 0.033 0.000 0.984 86 V CB 1.795 33.721 31.823 0.171 0.000 1.054 86 V HN 0.425 nan 8.190 nan 0.000 0.430 87 Y N 5.707 126.047 120.300 0.067 0.000 2.328 87 Y HA 0.745 5.289 4.550 -0.009 0.000 0.337 87 Y C -0.255 175.623 175.900 -0.037 0.000 0.966 87 Y CA -0.617 57.472 58.100 -0.019 0.000 1.136 87 Y CB 1.776 40.205 38.460 -0.052 0.000 1.170 87 Y HN 0.441 nan 8.280 nan 0.000 0.470 88 L N 3.893 125.119 121.223 0.005 0.000 2.346 88 L HA 0.699 5.034 4.340 -0.009 0.000 0.274 88 L C -0.858 175.813 176.870 -0.332 0.000 1.007 88 L CA -0.806 53.996 54.840 -0.063 0.000 0.818 88 L CB 2.054 44.144 42.059 0.052 0.000 1.284 88 L HN 0.335 nan 8.230 nan 0.000 0.424 89 V N 4.129 123.864 119.914 -0.298 0.000 2.444 89 V HA 0.622 4.737 4.120 -0.009 0.000 0.294 89 V C -0.581 175.372 176.094 -0.236 0.000 1.022 89 V CA -0.540 61.502 62.300 -0.431 0.000 0.850 89 V CB 1.034 32.628 31.823 -0.382 0.000 0.992 89 V HN 0.600 nan 8.190 nan 0.000 0.426 90 F N 0.576 120.525 119.950 -0.002 0.000 2.790 90 F HA 0.690 5.212 4.527 -0.008 0.000 0.337 90 F C -0.159 175.673 175.800 0.053 0.000 1.163 90 F CA -1.894 56.121 58.000 0.026 0.000 0.997 90 F CB 0.277 39.292 39.000 0.024 0.000 1.437 90 F HN 0.271 nan 8.300 nan 0.000 0.512 91 D N 0.541 121.165 120.400 0.374 0.000 2.488 91 D HA -0.050 4.585 4.640 -0.009 0.000 0.238 91 D C -0.928 175.552 176.300 0.300 0.000 1.138 91 D CA 0.567 54.717 54.000 0.250 0.000 0.873 91 D CB 0.296 41.190 40.800 0.157 0.000 1.183 91 D HN 0.582 nan 8.370 nan 0.000 0.458 92 Y N 3.111 123.496 120.300 0.141 0.000 2.359 92 Y HA 0.212 4.757 4.550 -0.008 0.000 0.334 92 Y C -0.644 175.317 175.900 0.103 0.000 1.058 92 Y CA -0.317 57.858 58.100 0.124 0.000 1.244 92 Y CB 0.454 38.964 38.460 0.083 0.000 1.187 92 Y HN 0.144 nan 8.280 nan 0.000 0.510 93 M N 5.688 124.888 119.600 -0.666 0.000 2.197 93 M HA 0.209 4.684 4.480 -0.009 0.000 0.301 93 M C 0.633 176.451 176.300 -0.805 0.000 0.987 93 M CA -0.726 54.232 55.300 -0.570 0.000 0.921 93 M CB 1.817 34.284 32.600 -0.222 0.000 1.569 93 M HN 0.725 nan 8.290 nan 0.000 0.431 94 E N 1.117 120.928 120.200 -0.647 0.000 2.086 94 E HA -0.114 4.231 4.350 -0.009 0.000 0.200 94 E C 0.911 177.426 176.600 -0.142 0.000 1.012 94 E CA 1.589 57.808 56.400 -0.302 0.000 0.812 94 E CB 0.173 29.831 29.700 -0.071 0.000 0.743 94 E HN 0.719 nan 8.360 nan 0.000 0.453 95 T N -1.558 112.922 114.554 -0.123 0.000 2.618 95 T HA 0.398 4.743 4.350 -0.009 0.000 0.286 95 T C -1.867 172.790 174.700 -0.071 0.000 1.027 95 T CA -0.424 61.638 62.100 -0.064 0.000 1.063 95 T CB 0.993 69.841 68.868 -0.033 0.000 1.440 95 T HN 0.141 nan 8.240 nan 0.000 0.505 96 D N -0.276 120.099 120.400 -0.041 0.000 2.559 96 D HA 0.430 5.065 4.640 -0.009 0.000 0.250 96 D C 0.640 176.924 176.300 -0.027 0.000 1.135 96 D CA -0.823 53.151 54.000 -0.042 0.000 0.955 96 D CB 0.680 41.464 40.800 -0.026 0.000 1.442 96 D HN 0.339 nan 8.370 nan 0.000 0.471 97 L N 0.411 121.612 121.223 -0.037 0.000 2.201 97 L HA -0.027 4.308 4.340 -0.009 0.000 0.212 97 L C 1.917 178.796 176.870 0.014 0.000 1.105 97 L CA 1.982 56.804 54.840 -0.030 0.000 0.775 97 L CB -1.042 40.980 42.059 -0.062 0.000 0.913 97 L HN 0.764 nan 8.230 nan 0.000 0.440 98 H N -0.549 118.495 119.070 -0.043 0.000 2.293 98 H HA -0.062 4.488 4.556 -0.009 0.000 0.300 98 H C 2.119 177.447 175.328 0.000 0.000 1.082 98 H CA 1.905 57.946 56.048 -0.012 0.000 1.308 98 H CB -0.107 29.649 29.762 -0.009 0.000 1.375 98 H HN 0.358 nan 8.280 nan 0.000 0.495 99 A N 0.038 122.846 122.820 -0.021 0.000 1.908 99 A HA -0.138 4.177 4.320 -0.009 0.000 0.218 99 A C 2.696 180.237 177.584 -0.072 0.000 1.181 99 A CA 1.834 53.836 52.037 -0.057 0.000 0.627 99 A CB -1.005 18.003 19.000 0.013 0.000 0.818 99 A HN 0.356 nan 8.150 nan 0.000 0.445 100 V N 0.018 119.905 119.914 -0.045 0.000 2.358 100 V HA -0.240 3.875 4.120 -0.009 0.000 0.246 100 V C 2.409 178.482 176.094 -0.034 0.000 1.047 100 V CA 1.934 64.217 62.300 -0.027 0.000 1.035 100 V CB -0.589 31.224 31.823 -0.017 0.000 0.658 100 V HN 0.569 nan 8.190 nan 0.000 0.452 101 I N -0.584 119.950 120.570 -0.059 0.000 2.202 101 I HA -0.234 3.930 4.170 -0.009 0.000 0.242 101 I C 2.750 178.817 176.117 -0.082 0.000 1.091 101 I CA 1.546 62.811 61.300 -0.058 0.000 1.368 101 I CB -0.419 37.550 38.000 -0.053 0.000 1.058 101 I HN 0.180 nan 8.210 nan 0.000 0.410 102 R N 0.617 121.026 120.500 -0.151 0.000 2.105 102 R HA -0.158 4.177 4.340 -0.009 0.000 0.239 102 R C 2.285 178.541 176.300 -0.074 0.000 1.135 102 R CA 1.568 57.582 56.100 -0.143 0.000 0.967 102 R CB -0.402 29.762 30.300 -0.225 0.000 0.861 102 R HN 0.380 nan 8.270 nan 0.000 0.442 103 A N 0.957 123.744 122.820 -0.055 0.000 2.119 103 A HA -0.114 4.200 4.320 -0.009 0.000 0.216 103 A C 0.717 178.294 177.584 -0.011 0.000 1.152 103 A CA 0.657 52.680 52.037 -0.024 0.000 0.708 103 A CB -0.267 18.726 19.000 -0.012 0.000 0.805 103 A HN 0.528 nan 8.150 nan 0.000 0.460 104 N N -1.237 117.455 118.700 -0.014 0.000 2.727 104 N HA -0.184 4.550 4.740 -0.009 0.000 0.251 104 N C 0.287 175.806 175.510 0.016 0.000 1.040 104 N CA 1.090 54.139 53.050 -0.002 0.000 0.712 104 N CB -1.831 36.652 38.487 -0.008 0.000 0.912 104 N HN 0.814 nan 8.380 nan 0.000 0.545 105 I N -3.485 117.105 120.570 0.034 0.000 4.057 105 I HA 0.280 4.445 4.170 -0.009 0.000 0.334 105 I C 0.255 176.451 176.117 0.132 0.000 1.308 105 I CA -0.420 60.919 61.300 0.065 0.000 1.125 105 I CB 0.112 38.148 38.000 0.060 0.000 1.034 105 I HN 0.024 nan 8.210 nan 0.000 0.401 106 L N 2.984 124.283 121.223 0.126 0.000 2.361 106 L HA 0.305 4.639 4.340 -0.009 0.000 0.278 106 L C 0.128 177.020 176.870 0.037 0.000 1.113 106 L CA 0.278 55.235 54.840 0.195 0.000 0.849 106 L CB 0.528 42.671 42.059 0.140 0.000 1.155 106 L HN 0.279 nan 8.230 nan 0.000 0.452 107 E N 4.529 124.608 120.200 -0.201 0.000 2.254 107 E HA 0.231 4.576 4.350 -0.009 0.000 0.261 107 E C -1.736 174.760 176.600 -0.175 0.000 1.051 107 E CA -1.786 54.430 56.400 -0.306 0.000 0.902 107 E CB 0.793 30.169 29.700 -0.540 0.000 1.168 107 E HN 0.322 nan 8.360 nan 0.000 0.423 108 P HA -0.202 nan 4.420 nan 0.000 0.216 108 P C 1.293 178.612 177.300 0.032 0.000 1.150 108 P CA 0.909 64.015 63.100 0.010 0.000 0.843 108 P CB 0.166 31.872 31.700 0.009 0.000 0.787 109 V N -0.814 119.101 119.914 0.000 0.000 2.343 109 V HA -0.282 3.832 4.120 -0.009 0.000 0.247 109 V C 2.237 178.487 176.094 0.260 0.000 1.051 109 V CA 1.913 64.285 62.300 0.119 0.000 1.036 109 V CB -1.399 30.485 31.823 0.102 0.000 0.654 109 V HN 0.296 nan 8.190 nan 0.000 0.451 110 H N -0.072 119.062 119.070 0.108 0.000 2.353 110 H HA -0.155 4.395 4.556 -0.011 0.000 0.300 110 H C 2.413 177.797 175.328 0.092 0.000 1.090 110 H CA 1.413 57.527 56.048 0.109 0.000 1.327 110 H CB 0.007 29.814 29.762 0.075 0.000 1.383 110 H HN 0.395 nan 8.280 nan 0.000 0.508 111 K N 0.897 121.430 120.400 0.222 0.000 2.026 111 K HA -0.178 4.137 4.320 -0.009 0.000 0.208 111 K C 2.295 179.011 176.600 0.193 0.000 1.048 111 K CA 1.488 57.900 56.287 0.209 0.000 0.929 111 K CB -0.078 32.579 32.500 0.261 0.000 0.713 111 K HN 0.390 nan 8.250 nan 0.000 0.439 112 Q N -0.576 119.240 119.800 0.028 0.000 2.119 112 Q HA -0.186 4.149 4.340 -0.009 0.000 0.201 112 Q C 1.917 177.922 176.000 0.007 0.000 0.972 112 Q CA 1.377 57.027 55.803 -0.255 0.000 0.847 112 Q CB -0.145 28.439 28.738 -0.257 0.000 0.903 112 Q HN 0.320 nan 8.270 nan 0.000 0.433 113 Y N 0.643 120.812 120.300 -0.218 0.000 2.184 113 Y HA -0.168 4.373 4.550 -0.015 0.000 0.290 113 Y C 2.083 177.819 175.900 -0.273 0.000 1.129 113 Y CA 0.690 58.418 58.100 -0.620 0.000 1.144 113 Y CB -0.430 37.629 38.460 -0.669 0.000 0.995 113 Y HN -0.171 nan 8.280 nan 0.000 0.513 114 V N -0.790 118.999 119.914 -0.208 0.000 2.255 114 V HA -0.339 3.776 4.120 -0.009 0.000 0.247 114 V C 2.447 178.432 176.094 -0.181 0.000 1.051 114 V CA 1.991 64.147 62.300 -0.240 0.000 1.018 114 V CB -1.102 30.655 31.823 -0.109 0.000 0.641 114 V HN 0.292 nan 8.190 nan 0.000 0.445 115 V N -0.994 118.900 119.914 -0.034 0.000 2.343 115 V HA -0.297 3.818 4.120 -0.009 0.000 0.247 115 V C 2.194 178.287 176.094 -0.001 0.000 1.051 115 V CA 2.447 64.764 62.300 0.029 0.000 1.036 115 V CB -0.834 31.131 31.823 0.238 0.000 0.654 115 V HN 0.675 nan 8.190 nan 0.000 0.451 116 Y N 1.167 121.419 120.300 -0.080 0.000 2.128 116 Y HA -0.303 4.238 4.550 -0.015 0.000 0.284 116 Y C 2.646 178.477 175.900 -0.114 0.000 1.154 116 Y CA 2.114 60.185 58.100 -0.048 0.000 1.149 116 Y CB -0.391 38.063 38.460 -0.011 0.000 0.976 116 Y HN 0.299 nan 8.280 nan 0.000 0.505 117 Q N -0.182 119.394 119.800 -0.373 0.000 2.124 117 Q HA -0.176 4.159 4.340 -0.009 0.000 0.202 117 Q C 2.332 178.120 176.000 -0.353 0.000 0.977 117 Q CA 1.915 57.459 55.803 -0.431 0.000 0.850 117 Q CB -0.237 28.190 28.738 -0.519 0.000 0.901 117 Q HN 0.521 nan 8.270 nan 0.000 0.429 118 L N 0.095 121.142 121.223 -0.293 0.000 2.056 118 L HA -0.186 4.148 4.340 -0.009 0.000 0.207 118 L C 2.271 179.003 176.870 -0.231 0.000 1.078 118 L CA 0.931 55.623 54.840 -0.246 0.000 0.749 118 L CB -0.368 41.565 42.059 -0.210 0.000 0.901 118 L HN 0.236 nan 8.230 nan 0.000 0.433 119 I N -0.125 120.311 120.570 -0.223 0.000 2.163 119 I HA -0.334 3.831 4.170 -0.009 0.000 0.243 119 I C 2.700 178.693 176.117 -0.207 0.000 1.085 119 I CA 1.431 62.619 61.300 -0.187 0.000 1.347 119 I CB -0.325 37.598 38.000 -0.128 0.000 1.044 119 I HN 0.227 nan 8.210 nan 0.000 0.408 120 K N 0.655 120.867 120.400 -0.313 0.000 2.032 120 K HA -0.210 4.105 4.320 -0.009 0.000 0.209 120 K C 2.197 178.743 176.600 -0.091 0.000 1.048 120 K CA 1.657 57.804 56.287 -0.232 0.000 0.927 120 K CB -0.197 32.076 32.500 -0.378 0.000 0.712 120 K HN 0.155 nan 8.250 nan 0.000 0.441 121 V N 1.209 121.040 119.914 -0.139 0.000 2.358 121 V HA -0.197 3.917 4.120 -0.009 0.000 0.246 121 V C 1.989 178.020 176.094 -0.104 0.000 1.047 121 V CA 1.620 63.833 62.300 -0.146 0.000 1.035 121 V CB -0.209 31.485 31.823 -0.217 0.000 0.658 121 V HN 0.340 nan 8.190 nan 0.000 0.452 122 I N -0.015 120.447 120.570 -0.179 0.000 2.286 122 I HA -0.246 3.918 4.170 -0.009 0.000 0.248 122 I C 2.606 178.544 176.117 -0.299 0.000 1.115 122 I CA 2.002 63.111 61.300 -0.318 0.000 1.392 122 I CB -0.552 37.217 38.000 -0.384 0.000 1.065 122 I HN 0.294 nan 8.210 nan 0.000 0.418 123 K N 0.563 120.897 120.400 -0.111 0.000 2.026 123 K HA -0.260 4.054 4.320 -0.009 0.000 0.208 123 K C 2.369 179.023 176.600 0.091 0.000 1.048 123 K CA 1.827 58.123 56.287 0.016 0.000 0.929 123 K CB -0.323 32.209 32.500 0.053 0.000 0.713 123 K HN 0.224 nan 8.250 nan 0.000 0.439 124 Y N 1.260 121.556 120.300 -0.005 0.000 2.089 124 Y HA -0.275 4.267 4.550 -0.013 0.000 0.282 124 Y C 2.130 178.036 175.900 0.010 0.000 1.139 124 Y CA 1.512 59.627 58.100 0.026 0.000 1.123 124 Y CB -0.462 38.031 38.460 0.056 0.000 0.980 124 Y HN 0.011 nan 8.280 nan 0.000 0.493 125 L N 0.137 121.429 121.223 0.116 0.000 2.013 125 L HA -0.313 4.022 4.340 -0.009 0.000 0.212 125 L C 2.454 179.418 176.870 0.156 0.000 1.073 125 L CA 2.270 57.172 54.840 0.103 0.000 0.753 125 L CB -1.244 40.898 42.059 0.138 0.000 0.890 125 L HN 0.406 nan 8.230 nan 0.000 0.432 126 H N -1.839 117.290 119.070 0.099 0.000 2.389 126 H HA -0.106 4.445 4.556 -0.009 0.000 0.299 126 H C 2.329 177.736 175.328 0.131 0.000 1.081 126 H CA 1.016 57.189 56.048 0.208 0.000 1.345 126 H CB 0.103 29.973 29.762 0.179 0.000 1.393 126 H HN 0.466 nan 8.280 nan 0.000 0.520 127 S N 0.267 116.044 115.700 0.128 0.000 2.419 127 S HA -0.099 4.366 4.470 -0.009 0.000 0.235 127 S C 2.087 176.608 174.600 -0.131 0.000 1.019 127 S CA 1.019 59.219 58.200 0.000 0.000 0.982 127 S CB -0.376 62.789 63.200 -0.058 0.000 0.789 127 S HN 0.432 nan 8.310 nan 0.000 0.490 128 G N -0.035 108.629 108.800 -0.228 0.000 3.518 128 G HA2 0.463 4.418 3.960 -0.009 0.000 0.273 128 G HA3 0.463 4.418 3.960 -0.009 0.000 0.273 128 G C 0.942 175.652 174.900 -0.317 0.000 1.199 128 G CA -0.153 44.742 45.100 -0.341 0.000 0.899 128 G HN 1.199 nan 8.290 nan 0.000 0.533 129 G N -0.242 108.341 108.800 -0.361 0.000 2.233 129 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.270 129 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.270 129 G C 0.269 174.796 174.900 -0.622 0.000 1.011 129 G CA 0.422 44.982 45.100 -0.900 0.000 0.762 129 G HN 0.556 nan 8.290 nan 0.000 0.511 130 L N 0.157 121.315 121.223 -0.109 0.000 2.317 130 L HA 0.699 5.034 4.340 -0.009 0.000 0.281 130 L C 0.089 177.158 176.870 0.331 0.000 1.024 130 L CA -0.675 54.210 54.840 0.076 0.000 0.810 130 L CB 1.353 43.447 42.059 0.059 0.000 1.240 130 L HN 0.092 nan 8.230 nan 0.000 0.427 131 L N 4.703 126.099 121.223 0.288 0.000 2.313 131 L HA 0.287 4.622 4.340 -0.009 0.000 0.283 131 L C 1.167 178.148 176.870 0.186 0.000 1.013 131 L CA -0.677 54.345 54.840 0.302 0.000 0.816 131 L CB 1.697 43.894 42.059 0.229 0.000 1.236 131 L HN 0.675 nan 8.230 nan 0.000 0.419 132 H N 4.677 123.795 119.070 0.080 0.000 2.299 132 H HA -0.044 4.506 4.556 -0.009 0.000 0.302 132 H C 0.832 176.108 175.328 -0.087 0.000 1.078 132 H CA 1.906 57.898 56.048 -0.094 0.000 1.323 132 H CB 0.525 30.141 29.762 -0.244 0.000 1.381 132 H HN 0.626 nan 8.280 nan 0.000 0.498 133 R N -0.738 119.866 120.500 0.173 0.000 3.922 133 R HA -0.199 4.136 4.340 -0.009 0.000 0.447 133 R C -0.274 176.101 176.300 0.125 0.000 1.035 133 R CA 1.270 57.443 56.100 0.122 0.000 1.289 133 R CB -1.612 28.711 30.300 0.038 0.000 1.906 133 R HN 0.361 nan 8.270 nan 0.000 0.540 134 D N -0.042 120.500 120.400 0.237 0.000 2.785 134 D HA 0.242 4.876 4.640 -0.009 0.000 0.324 134 D C -0.334 175.977 176.300 0.017 0.000 1.523 134 D CA -0.153 53.914 54.000 0.112 0.000 0.789 134 D CB 0.400 41.209 40.800 0.015 0.000 1.171 134 D HN 0.094 nan 8.370 nan 0.000 0.447 135 M N 1.817 121.333 119.600 -0.141 0.000 2.227 135 M HA 0.177 4.652 4.480 -0.009 0.000 0.349 135 M C 0.015 176.081 176.300 -0.390 0.000 1.443 135 M CA 0.570 55.622 55.300 -0.413 0.000 1.110 135 M CB 0.533 32.843 32.600 -0.482 0.000 1.773 135 M HN -0.016 nan 8.290 nan 0.000 0.463 136 K N 3.053 123.172 120.400 -0.469 0.000 2.556 136 K HA 0.525 4.840 4.320 -0.009 0.000 0.274 136 K C -2.983 173.366 176.600 -0.419 0.000 0.966 136 K CA -1.717 54.144 56.287 -0.710 0.000 0.865 136 K CB 1.284 33.251 32.500 -0.889 0.000 1.444 136 K HN 0.048 nan 8.250 nan 0.000 0.433 137 P HA -0.233 nan 4.420 nan 0.000 0.218 137 P C 1.130 178.382 177.300 -0.081 0.000 1.146 137 P CA 1.741 64.775 63.100 -0.111 0.000 0.813 137 P CB 0.093 31.828 31.700 0.058 0.000 0.778 138 S N -2.207 113.412 115.700 -0.135 0.000 2.489 138 S HA -0.016 4.448 4.470 -0.009 0.000 0.228 138 S C 1.616 176.133 174.600 -0.139 0.000 0.995 138 S CA 0.640 58.765 58.200 -0.125 0.000 0.934 138 S CB -1.158 61.927 63.200 -0.192 0.000 0.771 138 S HN 0.246 nan 8.310 nan 0.000 0.522 139 N N 0.453 119.045 118.700 -0.180 0.000 2.412 139 N HA 0.272 5.007 4.740 -0.009 0.000 0.184 139 N C -0.588 174.805 175.510 -0.196 0.000 1.101 139 N CA 0.205 53.143 53.050 -0.188 0.000 0.881 139 N CB 0.171 38.523 38.487 -0.224 0.000 0.969 139 N HN 0.409 nan 8.380 nan 0.000 0.459 140 I N 2.379 122.838 120.570 -0.185 0.000 2.337 140 I HA 0.204 4.369 4.170 -0.009 0.000 0.285 140 I C -0.478 175.553 176.117 -0.144 0.000 1.041 140 I CA -0.324 60.867 61.300 -0.183 0.000 1.199 140 I CB 0.984 38.866 38.000 -0.197 0.000 1.370 140 I HN -0.128 nan 8.210 nan 0.000 0.470 141 L N 6.830 127.967 121.223 -0.143 0.000 2.375 141 L HA 0.571 4.905 4.340 -0.009 0.000 0.271 141 L C -0.392 176.403 176.870 -0.125 0.000 1.107 141 L CA -0.586 54.180 54.840 -0.124 0.000 0.806 141 L CB 0.934 42.919 42.059 -0.123 0.000 1.146 141 L HN 0.435 nan 8.230 nan 0.000 0.447 142 L N 2.179 123.337 121.223 -0.108 0.000 2.388 142 L HA 0.466 4.801 4.340 -0.009 0.000 0.264 142 L C -0.389 176.435 176.870 -0.078 0.000 0.998 142 L CA -0.808 53.976 54.840 -0.094 0.000 0.817 142 L CB 2.117 44.122 42.059 -0.090 0.000 1.338 142 L HN 0.683 nan 8.230 nan 0.000 0.414 143 N N 1.315 119.996 118.700 -0.032 0.000 2.604 143 N HA 0.367 5.102 4.740 -0.009 0.000 0.297 143 N C 0.552 176.055 175.510 -0.013 0.000 1.266 143 N CA -0.218 52.819 53.050 -0.022 0.000 0.961 143 N CB 0.835 39.337 38.487 0.024 0.000 1.166 143 N HN 0.576 nan 8.380 nan 0.000 0.601 144 A N -1.102 121.721 122.820 0.004 0.000 2.172 144 A HA -0.056 4.258 4.320 -0.009 0.000 0.216 144 A C 0.802 178.377 177.584 -0.015 0.000 1.154 144 A CA 0.863 52.900 52.037 -0.001 0.000 0.701 144 A CB -0.600 18.412 19.000 0.020 0.000 0.789 144 A HN 0.741 nan 8.150 nan 0.000 0.465 145 E N -1.968 118.238 120.200 0.010 0.000 2.569 145 E HA 0.258 4.602 4.350 -0.009 0.000 0.205 145 E C -0.171 176.464 176.600 0.059 0.000 1.006 145 E CA -0.070 56.340 56.400 0.016 0.000 0.985 145 E CB -0.237 29.491 29.700 0.046 0.000 1.060 145 E HN 0.458 nan 8.360 nan 0.000 0.460 146 C N 1.434 120.735 119.300 0.002 0.000 4.417 146 C HA -0.187 4.268 4.460 -0.009 0.000 0.284 146 C C 0.725 175.706 174.990 -0.014 0.000 1.379 146 C CA 0.562 59.570 59.018 -0.018 0.000 1.918 146 C CB -3.044 24.677 27.740 -0.032 0.000 1.280 146 C HN 0.689 nan 8.230 nan 0.000 0.783 147 H N -0.047 119.016 119.070 -0.012 0.000 2.929 147 H HA 0.429 4.979 4.556 -0.011 0.000 0.317 147 H C 0.065 175.312 175.328 -0.135 0.000 1.031 147 H CA 0.829 56.841 56.048 -0.061 0.000 1.466 147 H CB 0.541 30.304 29.762 0.003 0.000 1.482 147 H HN 0.273 nan 8.280 nan 0.000 0.561 148 V N 6.696 126.163 119.914 -0.744 0.000 2.509 148 V HA 0.252 4.366 4.120 -0.009 0.000 0.284 148 V C -0.011 175.805 176.094 -0.463 0.000 1.047 148 V CA -0.376 61.623 62.300 -0.502 0.000 0.952 148 V CB 1.261 32.812 31.823 -0.454 0.000 0.988 148 V HN 0.790 nan 8.190 nan 0.000 0.469 149 K N 3.518 123.779 120.400 -0.231 0.000 2.578 149 K HA 0.521 4.835 4.320 -0.009 0.000 0.250 149 K C -1.365 175.167 176.600 -0.114 0.000 0.955 149 K CA -0.554 55.661 56.287 -0.120 0.000 0.825 149 K CB 2.251 34.734 32.500 -0.028 0.000 1.151 149 K HN 0.455 nan 8.250 nan 0.000 0.432 150 V N 2.980 122.848 119.914 -0.076 0.000 2.461 150 V HA 0.411 4.526 4.120 -0.009 0.000 0.275 150 V C 0.375 176.517 176.094 0.079 0.000 1.047 150 V CA -0.333 61.923 62.300 -0.073 0.000 0.955 150 V CB 0.993 32.734 31.823 -0.136 0.000 0.988 150 V HN 0.893 nan 8.190 nan 0.000 0.471 151 A N 3.226 126.023 122.820 -0.038 0.000 2.352 151 A HA 0.738 5.052 4.320 -0.009 0.000 0.299 151 A C -0.160 177.418 177.584 -0.010 0.000 1.160 151 A CA -0.624 51.394 52.037 -0.030 0.000 0.933 151 A CB 0.343 19.230 19.000 -0.189 0.000 1.387 151 A HN 0.851 nan 8.150 nan 0.000 0.487 152 D N -1.272 119.115 120.400 -0.022 0.000 3.038 152 D HA -0.160 4.475 4.640 -0.009 0.000 0.229 152 D C -0.380 175.801 176.300 -0.199 0.000 1.182 152 D CA 1.038 54.999 54.000 -0.066 0.000 0.852 152 D CB -1.404 39.340 40.800 -0.092 0.000 0.932 152 D HN 0.442 nan 8.370 nan 0.000 0.406 153 F N -0.208 119.612 119.950 -0.217 0.000 2.732 153 F HA 0.238 4.758 4.527 -0.011 0.000 0.303 153 F C 2.410 178.040 175.800 -0.283 0.000 1.110 153 F CA 0.202 57.989 58.000 -0.355 0.000 1.355 153 F CB 0.497 39.357 39.000 -0.233 0.000 1.081 153 F HN 0.376 nan 8.300 nan 0.000 0.565 154 G N 0.129 108.872 108.800 -0.095 0.000 2.462 154 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.220 154 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.220 154 G C 1.398 176.224 174.900 -0.122 0.000 1.121 154 G CA 0.706 45.747 45.100 -0.098 0.000 0.758 154 G HN 0.405 nan 8.290 nan 0.000 0.559 155 L N 1.497 122.618 121.223 -0.169 0.000 2.728 155 L HA 0.211 4.545 4.340 -0.009 0.000 0.238 155 L C 1.247 178.018 176.870 -0.165 0.000 1.143 155 L CA -0.307 54.444 54.840 -0.150 0.000 0.937 155 L CB 0.309 42.292 42.059 -0.126 0.000 1.225 155 L HN 0.214 nan 8.230 nan 0.000 0.507 156 S N 0.698 116.288 115.700 -0.184 0.000 2.579 156 S HA 0.445 4.910 4.470 -0.009 0.000 0.275 156 S C 0.086 174.638 174.600 -0.080 0.000 1.345 156 S CA -0.492 57.630 58.200 -0.129 0.000 1.031 156 S CB 1.223 64.391 63.200 -0.052 0.000 0.892 156 S HN 0.170 nan 8.310 nan 0.000 0.529 157 R N 0.614 121.084 120.500 -0.050 0.000 2.604 157 R HA 0.421 4.756 4.340 -0.009 0.000 0.270 157 R C -0.778 175.519 176.300 -0.005 0.000 1.052 157 R CA -0.540 55.525 56.100 -0.057 0.000 0.902 157 R CB 1.622 31.836 30.300 -0.143 0.000 1.233 157 R HN 0.785 nan 8.270 nan 0.000 0.455 158 S N 1.245 116.927 115.700 -0.030 0.000 2.564 158 S HA 0.215 4.680 4.470 -0.009 0.000 0.278 158 S C 0.876 175.475 174.600 -0.002 0.000 1.333 158 S CA -0.355 57.800 58.200 -0.075 0.000 1.048 158 S CB 0.227 63.362 63.200 -0.109 0.000 0.900 158 S HN 0.489 nan 8.310 nan 0.000 0.505 159 F N 2.650 122.587 119.950 -0.022 0.000 2.720 159 F HA 0.362 4.882 4.527 -0.011 0.000 0.301 159 F C 1.155 176.949 175.800 -0.009 0.000 1.103 159 F CA -0.278 57.714 58.000 -0.013 0.000 1.291 159 F CB -0.268 38.717 39.000 -0.024 0.000 1.086 159 F HN 0.369 nan 8.300 nan 0.000 0.592 160 V N 1.055 120.783 119.914 -0.310 0.000 2.500 160 V HA 0.007 4.122 4.120 -0.009 0.000 0.243 160 V C 1.478 177.525 176.094 -0.077 0.000 1.039 160 V CA 1.373 63.559 62.300 -0.191 0.000 1.053 160 V CB -1.438 30.200 31.823 -0.309 0.000 0.695 160 V HN 0.527 nan 8.190 nan 0.000 0.463 161 N N 0.337 118.988 118.700 -0.082 0.000 2.605 161 N HA 0.546 5.281 4.740 -0.009 0.000 0.258 161 N C -0.192 175.321 175.510 0.005 0.000 1.156 161 N CA 0.673 53.704 53.050 -0.031 0.000 1.008 161 N CB -0.598 37.870 38.487 -0.032 0.000 1.354 161 N HN 0.491 nan 8.380 nan 0.000 0.509 167 N N 2.295 120.997 118.700 0.004 0.000 2.530 167 N HA 0.589 5.323 4.740 -0.009 0.000 0.273 167 N C -0.396 175.116 175.510 0.003 0.000 1.173 167 N CA -0.503 52.548 53.050 0.002 0.000 0.967 167 N CB 0.546 39.034 38.487 0.001 0.000 1.109 167 N HN 0.796 nan 8.380 nan 0.000 0.453 168 N N 0.242 118.944 118.700 0.003 0.000 2.260 168 N HA 0.471 5.206 4.740 -0.009 0.000 0.293 168 N C -1.263 174.248 175.510 0.002 0.000 1.058 168 N CA -0.576 52.476 53.050 0.003 0.000 0.824 168 N CB 1.809 40.299 38.487 0.004 0.000 1.551 168 N HN 0.392 nan 8.380 nan 0.000 0.475 169 I N 2.001 122.573 120.570 0.002 0.000 2.297 169 I HA 0.354 4.518 4.170 -0.009 0.000 0.291 169 I C -1.460 174.658 176.117 0.002 0.000 1.033 169 I CA -1.451 59.850 61.300 0.002 0.000 1.253 169 I CB 0.338 38.339 38.000 0.002 0.000 1.396 169 I HN 0.559 nan 8.210 nan 0.000 0.476 193 T N 0.621 114.999 114.554 -0.294 0.000 2.833 193 T HA -0.161 4.183 4.350 -0.009 0.000 0.269 193 T C 1.914 176.645 174.700 0.051 0.000 1.054 193 T CA 2.402 64.480 62.100 -0.036 0.000 1.135 193 T CB -0.451 68.394 68.868 -0.038 0.000 0.869 193 T HN 0.823 nan 8.240 nan 0.000 0.466 194 R N -0.811 119.657 120.500 -0.054 0.000 2.193 194 R HA -0.090 4.245 4.340 -0.009 0.000 0.229 194 R C 1.764 178.180 176.300 0.193 0.000 1.110 194 R CA 1.416 57.550 56.100 0.057 0.000 0.988 194 R CB -0.707 29.620 30.300 0.047 0.000 0.871 194 R HN 0.415 nan 8.270 nan 0.000 0.458 195 W N 0.306 121.578 121.300 -0.046 0.000 2.468 195 W HA -0.032 4.622 4.660 -0.010 0.000 0.262 195 W C 0.630 176.881 176.519 -0.446 0.000 1.241 195 W CA 0.212 57.397 57.345 -0.267 0.000 1.232 195 W CB -0.552 28.630 29.460 -0.463 0.000 1.124 195 W HN 0.196 nan 8.180 nan 0.000 0.597 196 Y N -0.899 119.621 120.300 0.366 0.000 2.481 196 Y HA 0.281 4.826 4.550 -0.009 0.000 0.247 196 Y C 1.140 177.264 175.900 0.373 0.000 1.151 196 Y CA -0.743 57.558 58.100 0.335 0.000 1.238 196 Y CB -0.273 38.305 38.460 0.196 0.000 1.179 196 Y HN -0.395 nan 8.280 nan 0.000 0.524 197 R N 1.667 122.358 120.500 0.318 0.000 2.442 197 R HA 0.423 4.758 4.340 -0.009 0.000 0.291 197 R C 0.347 176.570 176.300 -0.129 0.000 1.069 197 R CA -0.112 56.062 56.100 0.123 0.000 1.022 197 R CB 0.653 30.975 30.300 0.035 0.000 0.976 197 R HN 0.173 nan 8.270 nan 0.000 0.443 198 A N 5.627 128.203 122.820 -0.408 0.000 2.425 198 A HA 0.160 4.475 4.320 -0.009 0.000 0.242 198 A C -1.228 175.791 177.584 -0.942 0.000 1.077 198 A CA -1.211 50.141 52.037 -1.143 0.000 0.781 198 A CB 0.064 18.695 19.000 -0.615 0.000 1.020 198 A HN 0.544 nan 8.150 nan 0.000 0.494 199 P HA -0.219 nan 4.420 nan 0.000 0.216 199 P C 1.072 178.001 177.300 -0.619 0.000 1.150 199 P CA 1.631 64.245 63.100 -0.811 0.000 0.837 199 P CB 0.029 31.164 31.700 -0.942 0.000 0.786 200 E N 0.178 119.965 120.200 -0.689 0.000 2.110 200 E HA -0.150 4.194 4.350 -0.009 0.000 0.193 200 E C 1.945 178.338 176.600 -0.345 0.000 0.988 200 E CA 1.101 57.215 56.400 -0.476 0.000 0.804 200 E CB -1.001 28.430 29.700 -0.448 0.000 0.745 200 E HN 0.174 nan 8.360 nan 0.000 0.458 201 I N 1.575 121.938 120.570 -0.345 0.000 2.202 201 I HA -0.170 3.994 4.170 -0.009 0.000 0.242 201 I C 2.795 178.802 176.117 -0.184 0.000 1.091 201 I CA 0.732 61.878 61.300 -0.256 0.000 1.368 201 I CB -1.170 36.718 38.000 -0.187 0.000 1.058 201 I HN 0.088 nan 8.210 nan 0.000 0.410 202 L N 0.008 121.116 121.223 -0.192 0.000 2.127 202 L HA -0.183 4.152 4.340 -0.009 0.000 0.211 202 L C 2.279 179.083 176.870 -0.109 0.000 1.089 202 L CA 1.107 55.868 54.840 -0.132 0.000 0.757 202 L CB -0.481 41.488 42.059 -0.149 0.000 0.899 202 L HN 0.194 nan 8.230 nan 0.000 0.434 203 L N -0.606 120.536 121.223 -0.135 0.000 2.599 203 L HA 0.121 4.456 4.340 -0.009 0.000 0.230 203 L C 1.445 178.266 176.870 -0.081 0.000 1.141 203 L CA 0.548 55.336 54.840 -0.086 0.000 0.877 203 L CB -0.236 41.782 42.059 -0.068 0.000 1.009 203 L HN 0.483 nan 8.230 nan 0.000 0.447 204 G N -0.618 108.121 108.800 -0.102 0.000 2.157 204 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.248 204 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.248 204 G C 0.432 175.261 174.900 -0.119 0.000 0.979 204 G CA 0.370 45.416 45.100 -0.089 0.000 0.650 204 G HN 0.327 nan 8.290 nan 0.000 0.529 205 S N -0.023 115.575 115.700 -0.171 0.000 2.579 205 S HA 0.504 4.968 4.470 -0.009 0.000 0.275 205 S C 1.629 176.042 174.600 -0.312 0.000 1.345 205 S CA 1.411 59.487 58.200 -0.207 0.000 1.031 205 S CB 0.814 63.875 63.200 -0.232 0.000 0.892 205 S HN 1.284 nan 8.310 nan 0.000 0.529 206 T N 0.582 114.969 114.554 -0.279 0.000 3.091 206 T HA 0.337 4.682 4.350 -0.009 0.000 0.277 206 T C 0.002 174.534 174.700 -0.281 0.000 0.996 206 T CA -0.377 61.531 62.100 -0.320 0.000 0.897 206 T CB -0.157 68.691 68.868 -0.033 0.000 1.109 206 T HN 0.544 nan 8.240 nan 0.000 0.534 207 K N 2.393 122.635 120.400 -0.263 0.000 2.111 207 K HA 0.234 4.548 4.320 -0.009 0.000 0.249 207 K C -1.112 175.376 176.600 -0.187 0.000 1.157 207 K CA -0.417 55.785 56.287 -0.141 0.000 1.048 207 K CB -0.253 32.181 32.500 -0.110 0.000 1.498 207 K HN 0.427 nan 8.250 nan 0.000 0.344 208 Y N 1.355 121.630 120.300 -0.041 0.000 2.537 208 Y HA -0.016 4.528 4.550 -0.010 0.000 0.339 208 Y C 1.354 177.199 175.900 -0.093 0.000 1.066 208 Y CA 0.008 58.079 58.100 -0.049 0.000 1.357 208 Y CB 0.469 38.926 38.460 -0.004 0.000 1.175 208 Y HN 0.423 nan 8.280 nan 0.000 0.525 209 T N -1.174 113.353 114.554 -0.045 0.000 2.888 209 T HA 0.370 4.714 4.350 -0.009 0.000 0.288 209 T C 0.834 175.336 174.700 -0.330 0.000 1.063 209 T CA -1.193 60.754 62.100 -0.254 0.000 1.010 209 T CB 1.653 70.390 68.868 -0.218 0.000 1.214 209 T HN 0.538 nan 8.240 nan 0.000 0.533 210 K N 0.131 120.171 120.400 -0.601 0.000 2.211 210 K HA -0.062 4.252 4.320 -0.009 0.000 0.204 210 K C 2.344 178.851 176.600 -0.155 0.000 1.047 210 K CA 1.433 57.322 56.287 -0.663 0.000 0.935 210 K CB -0.819 31.212 32.500 -0.781 0.000 0.728 210 K HN 0.795 nan 8.250 nan 0.000 0.452 211 G N 1.626 110.360 108.800 -0.111 0.000 2.485 211 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.221 211 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.221 211 G C 1.438 176.388 174.900 0.083 0.000 1.115 211 G CA 0.675 45.778 45.100 0.005 0.000 0.751 211 G HN 0.183 nan 8.290 nan 0.000 0.567 212 I N 0.830 121.436 120.570 0.061 0.000 2.179 212 I HA -0.134 4.030 4.170 -0.009 0.000 0.242 212 I C 2.232 178.466 176.117 0.195 0.000 1.088 212 I CA 1.323 62.696 61.300 0.122 0.000 1.357 212 I CB -0.137 37.936 38.000 0.122 0.000 1.051 212 I HN 0.040 nan 8.210 nan 0.000 0.409 213 D N 0.328 120.848 120.400 0.201 0.000 2.183 213 D HA -0.117 4.517 4.640 -0.009 0.000 0.203 213 D C 2.234 178.605 176.300 0.119 0.000 0.969 213 D CA 1.102 55.204 54.000 0.171 0.000 0.842 213 D CB -0.092 40.839 40.800 0.219 0.000 0.957 213 D HN 0.210 nan 8.370 nan 0.000 0.484 214 M N -0.417 119.273 119.600 0.151 0.000 2.159 214 M HA -0.123 4.352 4.480 -0.009 0.000 0.263 214 M C 2.087 178.437 176.300 0.082 0.000 1.063 214 M CA 0.791 56.146 55.300 0.091 0.000 1.110 214 M CB -1.269 31.390 32.600 0.099 0.000 1.374 214 M HN 0.294 nan 8.290 nan 0.000 0.411 215 W N 1.303 122.611 121.300 0.013 0.000 2.354 215 W HA -0.171 4.485 4.660 -0.008 0.000 0.315 215 W C 2.097 178.654 176.519 0.064 0.000 1.206 215 W CA 1.933 59.295 57.345 0.028 0.000 1.290 215 W CB -0.451 29.019 29.460 0.017 0.000 1.152 215 W HN 0.231 nan 8.180 nan 0.000 0.489 216 S N 1.415 117.258 115.700 0.239 0.000 2.387 216 S HA -0.263 4.201 4.470 -0.009 0.000 0.230 216 S C 1.708 176.320 174.600 0.020 0.000 1.035 216 S CA 1.688 59.999 58.200 0.185 0.000 1.014 216 S CB -0.940 62.347 63.200 0.144 0.000 0.836 216 S HN 0.287 nan 8.310 nan 0.000 0.466 217 L N 2.155 123.347 121.223 -0.052 0.000 2.046 217 L HA 0.034 4.368 4.340 -0.009 0.000 0.208 217 L C 2.277 179.046 176.870 -0.168 0.000 1.077 217 L CA 2.002 56.775 54.840 -0.112 0.000 0.747 217 L CB -1.333 40.659 42.059 -0.111 0.000 0.896 217 L HN 0.288 nan 8.230 nan 0.000 0.432 218 G N -1.157 107.494 108.800 -0.248 0.000 2.446 218 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.217 218 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.217 218 G C 1.581 176.257 174.900 -0.373 0.000 1.168 218 G CA 1.054 45.920 45.100 -0.389 0.000 0.771 218 G HN 0.547 nan 8.290 nan 0.000 0.551 219 C N 0.249 119.373 119.300 -0.293 0.000 2.429 219 C HA 0.041 4.496 4.460 -0.009 0.000 0.277 219 C C 2.831 177.816 174.990 -0.009 0.000 1.262 219 C CA 0.470 59.411 59.018 -0.129 0.000 1.733 219 C CB -1.032 26.759 27.740 0.084 0.000 2.010 219 C HN 0.468 nan 8.230 nan 0.000 0.483 220 I N 0.289 120.878 120.570 0.032 0.000 2.226 220 I HA -0.194 3.971 4.170 -0.009 0.000 0.245 220 I C 2.475 178.552 176.117 -0.068 0.000 1.100 220 I CA 1.133 62.438 61.300 0.008 0.000 1.374 220 I CB -0.458 37.505 38.000 -0.063 0.000 1.057 220 I HN 0.262 nan 8.210 nan 0.000 0.413 221 L N 1.100 122.240 121.223 -0.139 0.000 1.989 221 L HA -0.122 4.213 4.340 -0.009 0.000 0.211 221 L C 2.387 179.135 176.870 -0.203 0.000 1.071 221 L CA 2.407 57.137 54.840 -0.182 0.000 0.749 221 L CB -1.466 40.431 42.059 -0.270 0.000 0.890 221 L HN 0.225 nan 8.230 nan 0.000 0.431 222 G N -1.272 107.372 108.800 -0.260 0.000 2.469 222 G HA2 -0.368 3.587 3.960 -0.009 0.000 0.219 222 G HA3 -0.368 3.587 3.960 -0.009 0.000 0.219 222 G C 1.533 176.335 174.900 -0.163 0.000 1.150 222 G CA 0.906 45.853 45.100 -0.255 0.000 0.763 222 G HN 0.570 nan 8.290 nan 0.000 0.561 223 E N -0.171 119.963 120.200 -0.110 0.000 2.153 223 E HA -0.056 4.288 4.350 -0.009 0.000 0.194 223 E C 2.427 179.005 176.600 -0.038 0.000 0.988 223 E CA 0.529 56.902 56.400 -0.045 0.000 0.811 223 E CB -0.161 29.570 29.700 0.053 0.000 0.746 223 E HN 0.558 nan 8.360 nan 0.000 0.466 224 I N 0.141 120.684 120.570 -0.045 0.000 2.353 224 I HA -0.225 3.940 4.170 -0.009 0.000 0.248 224 I C 1.872 177.971 176.117 -0.030 0.000 1.119 224 I CA 0.347 61.633 61.300 -0.025 0.000 1.417 224 I CB -0.002 37.993 38.000 -0.008 0.000 1.078 224 I HN 0.199 nan 8.210 nan 0.000 0.421 225 L N 0.483 121.668 121.223 -0.063 0.000 2.141 225 L HA -0.170 4.165 4.340 -0.009 0.000 0.209 225 L C 2.307 179.146 176.870 -0.053 0.000 1.094 225 L CA 1.584 56.384 54.840 -0.066 0.000 0.763 225 L CB -0.766 41.225 42.059 -0.114 0.000 0.908 225 L HN 0.541 nan 8.230 nan 0.000 0.437 226 C N -3.875 115.388 119.300 -0.062 0.000 3.392 226 C HA 0.689 5.144 4.460 -0.009 0.000 0.301 226 C C 1.694 176.655 174.990 -0.048 0.000 1.354 226 C CA -0.078 58.907 59.018 -0.055 0.000 1.732 226 C CB 0.056 27.754 27.740 -0.070 0.000 2.269 226 C HN 0.639 nan 8.230 nan 0.000 0.673 227 G N 1.021 109.795 108.800 -0.044 0.000 2.179 227 G HA2 -0.184 3.771 3.960 -0.009 0.000 0.260 227 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.260 227 G C -0.179 174.698 174.900 -0.038 0.000 0.977 227 G CA 0.749 45.826 45.100 -0.038 0.000 0.641 227 G HN 0.724 nan 8.290 nan 0.000 0.533 228 K N -0.310 120.063 120.400 -0.045 0.000 2.536 228 K HA 0.484 4.799 4.320 -0.009 0.000 0.269 228 K C -2.967 173.590 176.600 -0.072 0.000 0.965 228 K CA -2.284 53.976 56.287 -0.045 0.000 0.860 228 K CB 2.606 35.062 32.500 -0.072 0.000 1.423 228 K HN -0.122 nan 8.250 nan 0.000 0.438 229 P HA 0.002 nan 4.420 nan 0.000 0.264 229 P C 0.439 177.562 177.300 -0.295 0.000 1.193 229 P CA 0.159 63.153 63.100 -0.177 0.000 0.763 229 P CB 0.205 31.705 31.700 -0.334 0.000 0.810 230 I N -0.537 119.836 120.570 -0.328 0.000 2.500 230 I HA 0.092 4.256 4.170 -0.009 0.000 0.252 230 I C 0.319 176.118 176.117 -0.530 0.000 1.142 230 I CA 1.144 62.163 61.300 -0.469 0.000 1.451 230 I CB -0.341 37.290 38.000 -0.614 0.000 1.093 230 I HN 0.049 nan 8.210 nan 0.000 0.430 231 F N 3.382 123.215 119.950 -0.195 0.000 2.531 231 F HA 0.447 4.969 4.527 -0.010 0.000 0.333 231 F C -2.351 173.217 175.800 -0.387 0.000 1.292 231 F CA -2.038 55.859 58.000 -0.171 0.000 1.184 231 F CB 0.878 39.874 39.000 -0.006 0.000 1.426 231 F HN -0.109 nan 8.300 nan 0.000 0.559 232 P HA 0.120 nan 4.420 nan 0.000 0.219 232 P C 0.574 177.604 177.300 -0.448 0.000 1.832 232 P CA 0.146 62.522 63.100 -1.206 0.000 1.014 232 P CB 0.250 31.209 31.700 -1.235 0.000 1.939 233 G N 1.323 110.088 108.800 -0.058 0.000 2.353 233 G HA2 0.119 4.074 3.960 -0.009 0.000 0.239 233 G HA3 0.119 4.074 3.960 -0.009 0.000 0.239 233 G C 1.108 176.168 174.900 0.267 0.000 1.295 233 G CA -0.178 45.003 45.100 0.134 0.000 0.884 233 G HN 0.350 nan 8.290 nan 0.000 0.537 234 S N 0.178 115.975 115.700 0.163 0.000 2.496 234 S HA 0.206 4.671 4.470 -0.009 0.000 0.224 234 S C 1.148 175.820 174.600 0.121 0.000 0.996 234 S CA 0.551 58.847 58.200 0.159 0.000 0.927 234 S CB -0.176 63.084 63.200 0.100 0.000 0.774 234 S HN 1.373 nan 8.310 nan 0.000 0.524 235 S N -0.973 114.788 115.700 0.102 0.000 2.672 235 S HA 0.435 4.900 4.470 -0.009 0.000 0.271 235 S C 0.519 175.154 174.600 0.058 0.000 1.171 235 S CA -0.175 58.065 58.200 0.067 0.000 0.817 235 S CB 0.578 63.805 63.200 0.045 0.000 1.150 235 S HN -0.026 nan 8.310 nan 0.000 0.478 236 T N 1.504 116.078 114.554 0.033 0.000 2.720 236 T HA -0.073 4.272 4.350 -0.009 0.000 0.268 236 T C 1.771 176.474 174.700 0.005 0.000 1.037 236 T CA 1.599 63.708 62.100 0.015 0.000 1.144 236 T CB -0.400 68.469 68.868 0.001 0.000 0.864 236 T HN 0.443 nan 8.240 nan 0.000 0.444 237 M N 1.404 121.009 119.600 0.010 0.000 2.156 237 M HA 0.029 4.503 4.480 -0.009 0.000 0.264 237 M C 2.197 178.500 176.300 0.006 0.000 1.067 237 M CA 0.948 56.251 55.300 0.005 0.000 1.131 237 M CB -1.382 31.225 32.600 0.012 0.000 1.368 237 M HN 0.338 nan 8.290 nan 0.000 0.416 238 N N -0.174 118.538 118.700 0.020 0.000 2.244 238 N HA -0.223 4.511 4.740 -0.009 0.000 0.183 238 N C 1.754 177.276 175.510 0.020 0.000 1.016 238 N CA 0.998 54.062 53.050 0.024 0.000 0.866 238 N CB 0.221 38.733 38.487 0.040 0.000 0.980 238 N HN 0.258 nan 8.380 nan 0.000 0.430 239 Q N 1.139 120.957 119.800 0.029 0.000 2.020 239 Q HA -0.034 4.301 4.340 -0.009 0.000 0.202 239 Q C 2.120 178.083 176.000 -0.062 0.000 0.982 239 Q CA 1.403 57.221 55.803 0.024 0.000 0.838 239 Q CB -0.328 28.443 28.738 0.055 0.000 0.899 239 Q HN 0.396 nan 8.270 nan 0.000 0.423 240 L N 0.229 121.406 121.223 -0.077 0.000 2.131 240 L HA -0.161 4.174 4.340 -0.009 0.000 0.210 240 L C 2.467 179.255 176.870 -0.137 0.000 1.092 240 L CA 1.442 56.210 54.840 -0.121 0.000 0.759 240 L CB -0.419 41.591 42.059 -0.082 0.000 0.903 240 L HN 0.367 nan 8.230 nan 0.000 0.435 241 E N 0.228 120.376 120.200 -0.087 0.000 2.023 241 E HA -0.260 4.085 4.350 -0.009 0.000 0.196 241 E C 2.385 178.937 176.600 -0.081 0.000 1.003 241 E CA 1.410 57.765 56.400 -0.075 0.000 0.809 241 E CB 0.054 29.739 29.700 -0.024 0.000 0.755 241 E HN 0.357 nan 8.360 nan 0.000 0.449 242 R N -0.026 120.450 120.500 -0.040 0.000 2.091 242 R HA -0.152 4.182 4.340 -0.009 0.000 0.238 242 R C 2.450 178.743 176.300 -0.012 0.000 1.136 242 R CA 1.471 57.594 56.100 0.038 0.000 0.959 242 R CB -0.329 30.047 30.300 0.126 0.000 0.856 242 R HN 0.292 nan 8.270 nan 0.000 0.437 243 I N 0.444 120.833 120.570 -0.302 0.000 2.133 243 I HA -0.253 3.911 4.170 -0.009 0.000 0.238 243 I C 2.115 178.100 176.117 -0.220 0.000 1.074 243 I CA 0.962 61.933 61.300 -0.548 0.000 1.342 243 I CB -0.231 37.434 38.000 -0.559 0.000 1.053 243 I HN 0.068 nan 8.210 nan 0.000 0.404 244 I N 1.107 121.529 120.570 -0.246 0.000 2.361 244 I HA -0.184 3.981 4.170 -0.009 0.000 0.251 244 I C 2.547 178.490 176.117 -0.291 0.000 1.133 244 I CA 1.564 62.646 61.300 -0.364 0.000 1.413 244 I CB -2.015 35.576 38.000 -0.681 0.000 1.073 244 I HN 0.273 nan 8.210 nan 0.000 0.424 245 G N -0.111 108.579 108.800 -0.183 0.000 2.708 245 G HA2 0.049 4.004 3.960 -0.009 0.000 0.210 245 G HA3 0.049 4.004 3.960 -0.009 0.000 0.210 245 G C 1.555 176.405 174.900 -0.082 0.000 1.141 245 G CA 0.727 45.767 45.100 -0.100 0.000 0.788 245 G HN 0.325 nan 8.290 nan 0.000 0.531 246 V N 0.463 120.321 119.914 -0.094 0.000 3.054 246 V HA 0.127 4.242 4.120 -0.009 0.000 0.227 246 V C 2.176 178.116 176.094 -0.258 0.000 1.252 246 V CA 0.769 62.966 62.300 -0.173 0.000 1.279 246 V CB -0.054 31.714 31.823 -0.091 0.000 1.118 246 V HN 0.414 nan 8.190 nan 0.000 0.504 247 I N -1.232 119.245 120.570 -0.154 0.000 3.564 247 I HA 0.295 4.460 4.170 -0.009 0.000 0.294 247 I C 0.407 176.472 176.117 -0.088 0.000 1.289 247 I CA 0.342 61.588 61.300 -0.090 0.000 1.325 247 I CB -0.293 37.783 38.000 0.127 0.000 1.039 247 I HN 0.350 nan 8.210 nan 0.000 0.474 248 D N 0.674 120.990 120.400 -0.139 0.000 10.806 248 D HA -0.198 4.436 4.640 -0.009 0.000 0.351 248 D C -0.547 175.634 176.300 -0.197 0.000 3.130 248 D CA 0.395 54.321 54.000 -0.124 0.000 2.646 248 D CB -0.282 40.492 40.800 -0.043 0.000 1.204 248 D HN 0.181 nan 8.370 nan 0.000 0.941 249 F N 1.635 121.499 119.950 -0.143 0.000 2.608 249 F HA 0.211 4.733 4.527 -0.009 0.000 0.380 249 F C -0.683 174.939 175.800 -0.297 0.000 1.083 249 F CA -0.313 57.557 58.000 -0.216 0.000 1.266 249 F CB 0.128 39.032 39.000 -0.161 0.000 1.076 249 F HN 0.100 nan 8.300 nan 0.000 0.574 250 P HA 0.102 nan 4.420 nan 0.000 0.272 250 P C -0.664 176.513 177.300 -0.205 0.000 1.240 250 P CA -0.513 62.300 63.100 -0.478 0.000 0.791 250 P CB 0.830 31.815 31.700 -1.191 0.000 0.978 251 S N 0.733 116.356 115.700 -0.128 0.000 2.608 251 S HA 0.055 4.519 4.470 -0.009 0.000 0.261 251 S C 1.192 175.758 174.600 -0.056 0.000 1.314 251 S CA -0.236 57.925 58.200 -0.064 0.000 0.992 251 S CB -0.016 63.165 63.200 -0.031 0.000 0.935 251 S HN 0.342 nan 8.310 nan 0.000 0.564 252 N N 1.560 120.238 118.700 -0.036 0.000 2.120 252 N HA -0.028 4.707 4.740 -0.009 0.000 0.188 252 N C 2.280 177.786 175.510 -0.008 0.000 1.024 252 N CA 1.725 54.760 53.050 -0.024 0.000 0.852 252 N CB -0.980 37.493 38.487 -0.023 0.000 1.003 252 N HN 0.899 nan 8.380 nan 0.000 0.424 253 E N 0.983 121.181 120.200 -0.003 0.000 2.077 253 E HA -0.169 4.176 4.350 -0.009 0.000 0.193 253 E C 1.583 178.200 176.600 0.028 0.000 0.989 253 E CA 1.589 57.995 56.400 0.010 0.000 0.800 253 E CB -0.729 28.977 29.700 0.010 0.000 0.746 253 E HN 0.339 nan 8.360 nan 0.000 0.452 254 D N -0.238 120.184 120.400 0.036 0.000 2.117 254 D HA -0.052 4.583 4.640 -0.009 0.000 0.198 254 D C 2.255 178.644 176.300 0.148 0.000 0.982 254 D CA 1.790 55.850 54.000 0.100 0.000 0.828 254 D CB -0.355 40.505 40.800 0.099 0.000 0.967 254 D HN 0.462 nan 8.370 nan 0.000 0.464 255 V N 1.269 121.232 119.914 0.081 0.000 2.358 255 V HA -0.213 3.901 4.120 -0.009 0.000 0.246 255 V C 2.081 178.214 176.094 0.064 0.000 1.047 255 V CA 1.987 64.348 62.300 0.102 0.000 1.035 255 V CB -0.603 31.240 31.823 0.033 0.000 0.658 255 V HN 0.020 nan 8.190 nan 0.000 0.452 256 E N 0.212 120.432 120.200 0.034 0.000 2.204 256 E HA -0.126 4.218 4.350 -0.009 0.000 0.194 256 E C 2.448 179.057 176.600 0.015 0.000 0.989 256 E CA 1.170 57.581 56.400 0.018 0.000 0.824 256 E CB 0.029 29.734 29.700 0.009 0.000 0.756 256 E HN 0.693 nan 8.360 nan 0.000 0.477 257 S N 0.143 115.857 115.700 0.025 0.000 2.423 257 S HA -0.135 4.329 4.470 -0.009 0.000 0.231 257 S C 2.279 176.874 174.600 -0.008 0.000 1.014 257 S CA 1.019 59.227 58.200 0.012 0.000 0.965 257 S CB -0.252 62.962 63.200 0.024 0.000 0.785 257 S HN 0.413 nan 8.310 nan 0.000 0.495 258 I N 0.266 120.833 120.570 -0.005 0.000 2.353 258 I HA 0.050 4.214 4.170 -0.009 0.000 0.248 258 I C 1.134 177.219 176.117 -0.054 0.000 1.119 258 I CA 1.213 62.485 61.300 -0.048 0.000 1.417 258 I CB -1.289 36.684 38.000 -0.044 0.000 1.078 258 I HN 0.429 nan 8.210 nan 0.000 0.421 259 Q N 0.497 120.279 119.800 -0.029 0.000 2.478 259 Q HA -0.164 4.171 4.340 -0.009 0.000 0.286 259 Q C 0.423 176.401 176.000 -0.036 0.000 1.299 259 Q CA 0.638 56.425 55.803 -0.027 0.000 0.826 259 Q CB -1.724 26.998 28.738 -0.027 0.000 1.199 259 Q HN 0.859 nan 8.270 nan 0.000 0.451 260 S N -0.153 115.526 115.700 -0.034 0.000 2.457 260 S HA 0.492 4.957 4.470 -0.009 0.000 0.289 260 S C -1.488 173.098 174.600 -0.023 0.000 1.163 260 S CA -1.559 56.617 58.200 -0.040 0.000 1.078 260 S CB 1.083 64.253 63.200 -0.051 0.000 0.987 260 S HN 0.056 nan 8.310 nan 0.000 0.482 261 P HA 0.116 nan 4.420 nan 0.000 0.223 261 P C 0.994 178.288 177.300 -0.011 0.000 1.151 261 P CA 0.980 64.072 63.100 -0.013 0.000 0.787 261 P CB -0.006 31.686 31.700 -0.012 0.000 0.788 262 F N -0.742 119.200 119.950 -0.014 0.000 2.714 262 F HA 0.571 5.093 4.527 -0.009 0.000 0.294 262 F C 2.352 178.151 175.800 -0.002 0.000 1.120 262 F CA 0.302 58.297 58.000 -0.009 0.000 1.398 262 F CB -1.145 37.846 39.000 -0.015 0.000 1.120 262 F HN 0.049 nan 8.300 nan 0.000 0.589 263 A N 1.161 123.980 122.820 -0.000 0.000 1.869 263 A HA -0.151 4.163 4.320 -0.009 0.000 0.218 263 A C 2.407 180.009 177.584 0.029 0.000 1.203 263 A CA 3.544 55.593 52.037 0.020 0.000 0.638 263 A CB -1.562 17.456 19.000 0.030 0.000 0.831 263 A HN 0.927 nan 8.150 nan 0.000 0.450 264 K N -1.510 118.900 120.400 0.017 0.000 2.057 264 K HA -0.071 4.244 4.320 -0.009 0.000 0.207 264 K C 2.392 178.997 176.600 0.009 0.000 1.049 264 K CA 2.722 59.016 56.287 0.011 0.000 0.931 264 K CB -2.229 30.271 32.500 0.001 0.000 0.714 264 K HN 0.839 nan 8.250 nan 0.000 0.440 265 T N 0.191 114.748 114.554 0.007 0.000 2.867 265 T HA 0.045 4.390 4.350 -0.009 0.000 0.268 265 T C 2.285 176.993 174.700 0.013 0.000 1.057 265 T CA 1.806 63.909 62.100 0.005 0.000 1.136 265 T CB -0.350 68.519 68.868 0.001 0.000 0.874 265 T HN 0.407 nan 8.240 nan 0.000 0.466 266 M N 0.499 120.111 119.600 0.020 0.000 2.236 266 M HA 0.117 4.592 4.480 -0.009 0.000 0.266 266 M C 3.033 179.367 176.300 0.057 0.000 1.070 266 M CA 1.284 56.601 55.300 0.029 0.000 1.137 266 M CB -0.375 32.237 32.600 0.020 0.000 1.378 266 M HN 0.414 nan 8.290 nan 0.000 0.426 267 I N 0.472 121.084 120.570 0.070 0.000 2.226 267 I HA -0.168 3.997 4.170 -0.009 0.000 0.245 267 I C 2.436 178.613 176.117 0.100 0.000 1.100 267 I CA 2.628 64.004 61.300 0.127 0.000 1.374 267 I CB -2.094 35.968 38.000 0.103 0.000 1.057 267 I HN 0.474 nan 8.210 nan 0.000 0.413 268 E N 0.880 121.096 120.200 0.027 0.000 2.070 268 E HA -0.260 4.084 4.350 -0.009 0.000 0.197 268 E C 2.558 179.158 176.600 -0.000 0.000 1.004 268 E CA 2.806 59.198 56.400 -0.014 0.000 0.805 268 E CB -1.471 28.220 29.700 -0.016 0.000 0.744 268 E HN 1.218 nan 8.360 nan 0.000 0.451 269 S N 0.446 116.161 115.700 0.026 0.000 2.356 269 S HA 0.034 4.498 4.470 -0.009 0.000 0.223 269 S C 2.311 176.949 174.600 0.062 0.000 1.032 269 S CA 1.587 59.806 58.200 0.031 0.000 1.005 269 S CB -0.397 62.821 63.200 0.029 0.000 0.867 269 S HN 0.414 nan 8.310 nan 0.000 0.449 270 L N 0.862 122.159 121.223 0.124 0.000 2.083 270 L HA -0.168 4.166 4.340 -0.009 0.000 0.209 270 L C 2.880 179.945 176.870 0.324 0.000 1.083 270 L CA 1.229 56.209 54.840 0.233 0.000 0.752 270 L CB -0.427 41.804 42.059 0.286 0.000 0.899 270 L HN 0.240 nan 8.230 nan 0.000 0.433 271 K N -0.183 120.271 120.400 0.090 0.000 2.218 271 K HA -0.220 4.095 4.320 -0.009 0.000 0.205 271 K C 2.379 178.911 176.600 -0.114 0.000 1.046 271 K CA 1.464 57.581 56.287 -0.282 0.000 0.933 271 K CB -0.864 31.415 32.500 -0.369 0.000 0.728 271 K HN 0.743 nan 8.250 nan 0.000 0.454 272 E N 0.582 120.769 120.200 -0.022 0.000 2.060 272 E HA 0.069 4.413 4.350 -0.009 0.000 0.189 272 E C 1.555 178.169 176.600 0.024 0.000 0.974 272 E CA 1.239 57.633 56.400 -0.010 0.000 0.808 272 E CB -0.622 29.075 29.700 -0.006 0.000 0.768 272 E HN 0.692 nan 8.360 nan 0.000 0.453 280 N N 1.577 120.279 118.700 0.003 0.000 2.132 280 N HA -0.187 4.548 4.740 -0.009 0.000 0.191 280 N C 1.941 177.446 175.510 -0.008 0.000 1.015 280 N CA 2.347 55.394 53.050 -0.004 0.000 0.864 280 N CB -0.580 37.899 38.487 -0.014 0.000 1.006 280 N HN 0.842 nan 8.380 nan 0.000 0.430 281 K N 1.085 121.482 120.400 -0.005 0.000 2.362 281 K HA -0.097 4.218 4.320 -0.009 0.000 0.202 281 K C 2.153 178.752 176.600 -0.002 0.000 1.045 281 K CA 1.511 57.795 56.287 -0.004 0.000 0.936 281 K CB -0.422 32.078 32.500 -0.001 0.000 0.747 281 K HN 0.384 nan 8.250 nan 0.000 0.467 282 R N -0.745 119.757 120.500 0.005 0.000 2.307 282 R HA 0.078 4.413 4.340 -0.009 0.000 0.200 282 R C 0.002 176.308 176.300 0.011 0.000 0.893 282 R CA 0.066 56.174 56.100 0.013 0.000 1.042 282 R CB 0.516 30.833 30.300 0.028 0.000 1.059 282 R HN 0.331 nan 8.270 nan 0.000 0.530 283 D N 1.234 121.639 120.400 0.008 0.000 2.456 283 D HA 0.052 4.687 4.640 -0.009 0.000 0.219 283 D C 0.988 177.257 176.300 -0.051 0.000 1.126 283 D CA -0.255 53.757 54.000 0.020 0.000 0.890 283 D CB 0.675 41.501 40.800 0.044 0.000 1.025 283 D HN 0.181 nan 8.370 nan 0.000 0.511 284 I N -0.278 120.183 120.570 -0.181 0.000 2.703 284 I HA 0.079 4.243 4.170 -0.009 0.000 0.259 284 I C 1.302 177.317 176.117 -0.169 0.000 1.151 284 I CA 0.320 61.474 61.300 -0.244 0.000 1.470 284 I CB -0.276 37.510 38.000 -0.357 0.000 1.112 284 I HN 0.025 nan 8.210 nan 0.000 0.437 285 F N 2.003 122.035 119.950 0.136 0.000 2.206 285 F HA -0.058 4.462 4.527 -0.012 0.000 0.298 285 F C 2.624 178.481 175.800 0.095 0.000 1.090 285 F CA 1.459 59.557 58.000 0.164 0.000 1.323 285 F CB -1.471 37.591 39.000 0.104 0.000 1.028 285 F HN -0.031 nan 8.300 nan 0.000 0.492 286 T N 1.270 115.930 114.554 0.177 0.000 2.665 286 T HA -0.251 4.093 4.350 -0.009 0.000 0.268 286 T C 1.976 176.662 174.700 -0.024 0.000 1.035 286 T CA 1.967 64.110 62.100 0.072 0.000 1.151 286 T CB -0.423 68.469 68.868 0.040 0.000 0.862 286 T HN 0.414 nan 8.240 nan 0.000 0.438 287 K N -0.003 120.301 120.400 -0.160 0.000 2.097 287 K HA -0.145 4.170 4.320 -0.009 0.000 0.206 287 K C 1.998 178.366 176.600 -0.387 0.000 1.049 287 K CA 1.504 57.584 56.287 -0.344 0.000 0.933 287 K CB -0.599 31.575 32.500 -0.545 0.000 0.717 287 K HN 0.458 nan 8.250 nan 0.000 0.442 288 W N 1.726 123.030 121.300 0.007 0.000 2.443 288 W HA -0.014 4.643 4.660 -0.006 0.000 0.296 288 W C 3.072 179.577 176.519 -0.023 0.000 1.202 288 W CA 1.165 58.497 57.345 -0.021 0.000 1.312 288 W CB -0.259 29.189 29.460 -0.021 0.000 1.120 288 W HN 0.212 nan 8.180 nan 0.000 0.536 289 K N 1.108 121.625 120.400 0.196 0.000 2.032 289 K HA -0.253 4.062 4.320 -0.009 0.000 0.209 289 K C 1.526 178.155 176.600 0.048 0.000 1.048 289 K CA 2.283 58.635 56.287 0.108 0.000 0.927 289 K CB -2.194 30.365 32.500 0.098 0.000 0.712 289 K HN 0.457 nan 8.250 nan 0.000 0.441 290 N N 0.860 119.570 118.700 0.017 0.000 2.084 290 N HA -0.044 4.691 4.740 -0.009 0.000 0.190 290 N C 2.087 177.587 175.510 -0.017 0.000 1.030 290 N CA 1.764 54.807 53.050 -0.012 0.000 0.849 290 N CB -0.488 37.976 38.487 -0.037 0.000 1.012 290 N HN 0.460 nan 8.380 nan 0.000 0.423 291 L N 0.105 121.317 121.223 -0.020 0.000 1.994 291 L HA 0.080 4.415 4.340 -0.009 0.000 0.208 291 L C 2.428 179.285 176.870 -0.022 0.000 1.071 291 L CA 1.482 56.309 54.840 -0.023 0.000 0.745 291 L CB -0.396 41.655 42.059 -0.013 0.000 0.892 291 L HN 0.491 nan 8.230 nan 0.000 0.431 292 L N -1.096 120.133 121.223 0.010 0.000 2.056 292 L HA -0.205 4.130 4.340 -0.009 0.000 0.207 292 L C 2.476 179.333 176.870 -0.021 0.000 1.078 292 L CA 1.246 56.078 54.840 -0.014 0.000 0.749 292 L CB -0.551 41.512 42.059 0.006 0.000 0.901 292 L HN 0.301 nan 8.230 nan 0.000 0.433 293 L N 0.084 121.303 121.223 -0.008 0.000 2.217 293 L HA -0.144 4.190 4.340 -0.009 0.000 0.211 293 L C 3.131 179.990 176.870 -0.019 0.000 1.107 293 L CA 1.151 55.985 54.840 -0.012 0.000 0.783 293 L CB -0.791 41.266 42.059 -0.003 0.000 0.919 293 L HN 0.218 nan 8.230 nan 0.000 0.442 294 K N 0.670 121.057 120.400 -0.023 0.000 2.148 294 K HA -0.066 4.249 4.320 -0.009 0.000 0.204 294 K C 1.725 178.304 176.600 -0.036 0.000 1.050 294 K CA 1.550 57.820 56.287 -0.028 0.000 0.942 294 K CB -0.843 31.640 32.500 -0.029 0.000 0.724 294 K HN 0.309 nan 8.250 nan 0.000 0.446 295 I N 0.046 120.588 120.570 -0.047 0.000 2.333 295 I HA -0.032 4.133 4.170 -0.009 0.000 0.246 295 I C 0.731 176.820 176.117 -0.047 0.000 1.106 295 I CA 0.569 61.834 61.300 -0.059 0.000 1.411 295 I CB 0.223 38.173 38.000 -0.085 0.000 1.082 295 I HN 0.341 nan 8.210 nan 0.000 0.420 296 N N -0.330 118.347 118.700 -0.039 0.000 2.519 296 N HA 0.203 4.937 4.740 -0.009 0.000 0.291 296 N C -2.365 173.131 175.510 -0.023 0.000 1.107 296 N CA -1.778 51.254 53.050 -0.031 0.000 0.904 296 N CB 1.921 40.388 38.487 -0.033 0.000 1.500 296 N HN -0.289 nan 8.380 nan 0.000 0.510 297 P HA -0.019 nan 4.420 nan 0.000 0.223 297 P C 0.474 177.766 177.300 -0.013 0.000 1.151 297 P CA 0.849 63.940 63.100 -0.014 0.000 0.787 297 P CB 0.435 32.127 31.700 -0.012 0.000 0.788 298 K N -1.035 119.357 120.400 -0.014 0.000 2.417 298 K HA 0.436 4.751 4.320 -0.009 0.000 0.196 298 K C 1.000 177.592 176.600 -0.014 0.000 1.023 298 K CA 0.064 56.344 56.287 -0.013 0.000 1.122 298 K CB -0.757 31.736 32.500 -0.012 0.000 0.850 298 K HN 0.212 nan 8.250 nan 0.000 0.521 299 A N 1.814 124.624 122.820 -0.017 0.000 2.531 299 A HA 0.084 4.398 4.320 -0.009 0.000 0.236 299 A C 0.175 177.750 177.584 -0.016 0.000 1.062 299 A CA -0.054 51.971 52.037 -0.020 0.000 0.760 299 A CB -0.001 18.985 19.000 -0.023 0.000 0.995 299 A HN 0.346 nan 8.150 nan 0.000 0.501 300 D N 1.432 121.821 120.400 -0.018 0.000 2.338 300 D HA 0.202 4.837 4.640 -0.009 0.000 0.255 300 D C -0.121 176.167 176.300 -0.021 0.000 1.237 300 D CA -0.140 53.852 54.000 -0.013 0.000 0.883 300 D CB 0.221 41.019 40.800 -0.004 0.000 1.087 300 D HN 0.335 nan 8.370 nan 0.000 0.485 301 C N 4.671 123.962 119.300 -0.014 0.000 2.395 301 C HA 0.211 4.666 4.460 -0.009 0.000 0.315 301 C C 0.757 175.731 174.990 -0.027 0.000 1.399 301 C CA -1.144 57.867 59.018 -0.011 0.000 1.788 301 C CB -1.971 25.771 27.740 0.003 0.000 2.564 301 C HN 0.568 nan 8.230 nan 0.000 0.552 302 N N 1.944 120.629 118.700 -0.025 0.000 2.315 302 N HA -0.079 4.656 4.740 -0.009 0.000 0.270 302 N C 0.973 176.457 175.510 -0.044 0.000 1.329 302 N CA 0.867 53.909 53.050 -0.013 0.000 0.860 302 N CB 0.516 39.029 38.487 0.044 0.000 1.095 302 N HN 0.556 nan 8.380 nan 0.000 0.487 303 E N 2.602 122.749 120.200 -0.087 0.000 2.150 303 E HA -0.150 4.194 4.350 -0.009 0.000 0.193 303 E C 0.970 177.586 176.600 0.026 0.000 0.985 303 E CA 0.847 57.134 56.400 -0.188 0.000 0.814 303 E CB 0.247 29.670 29.700 -0.462 0.000 0.752 303 E HN 0.645 nan 8.360 nan 0.000 0.466 304 E N 0.470 120.723 120.200 0.087 0.000 2.077 304 E HA -0.179 4.165 4.350 -0.009 0.000 0.193 304 E C 2.095 178.781 176.600 0.143 0.000 0.989 304 E CA 1.022 57.564 56.400 0.238 0.000 0.800 304 E CB -0.217 29.680 29.700 0.329 0.000 0.746 304 E HN 0.230 nan 8.360 nan 0.000 0.452 305 A N 1.516 124.221 122.820 -0.191 0.000 1.877 305 A HA -0.139 4.176 4.320 -0.009 0.000 0.216 305 A C 2.390 179.715 177.584 -0.432 0.000 1.186 305 A CA 1.121 52.701 52.037 -0.762 0.000 0.620 305 A CB -0.760 17.747 19.000 -0.820 0.000 0.822 305 A HN 0.169 nan 8.150 nan 0.000 0.443 306 L N -0.760 120.366 121.223 -0.162 0.000 2.131 306 L HA -0.193 4.141 4.340 -0.009 0.000 0.210 306 L C 2.301 179.166 176.870 -0.009 0.000 1.092 306 L CA 1.810 56.618 54.840 -0.054 0.000 0.759 306 L CB -0.643 41.574 42.059 0.263 0.000 0.903 306 L HN 0.511 nan 8.230 nan 0.000 0.435 307 D N 0.196 120.708 120.400 0.187 0.000 2.123 307 D HA -0.204 4.431 4.640 -0.009 0.000 0.200 307 D C 2.109 178.391 176.300 -0.030 0.000 0.976 307 D CA 0.682 54.788 54.000 0.177 0.000 0.831 307 D CB 0.178 41.235 40.800 0.429 0.000 0.974 307 D HN 0.100 nan 8.370 nan 0.000 0.469 308 L N 0.163 121.215 121.223 -0.285 0.000 2.056 308 L HA 0.003 4.338 4.340 -0.009 0.000 0.207 308 L C 2.041 178.654 176.870 -0.428 0.000 1.078 308 L CA 1.294 55.776 54.840 -0.596 0.000 0.749 308 L CB -0.868 40.652 42.059 -0.899 0.000 0.901 308 L HN 0.219 nan 8.230 nan 0.000 0.433 309 L N -0.232 120.691 121.223 -0.499 0.000 2.042 309 L HA -0.259 4.075 4.340 -0.009 0.000 0.210 309 L C 2.089 178.533 176.870 -0.711 0.000 1.076 309 L CA 2.355 56.799 54.840 -0.661 0.000 0.749 309 L CB -0.828 40.731 42.059 -0.834 0.000 0.893 309 L HN 0.484 nan 8.230 nan 0.000 0.432 310 D N -0.933 119.147 120.400 -0.534 0.000 2.117 310 D HA -0.193 4.441 4.640 -0.009 0.000 0.198 310 D C 2.126 178.391 176.300 -0.058 0.000 0.982 310 D CA 1.316 55.209 54.000 -0.177 0.000 0.828 310 D CB 0.048 40.873 40.800 0.042 0.000 0.967 310 D HN 0.301 nan 8.370 nan 0.000 0.464 311 K N -0.559 119.786 120.400 -0.092 0.000 2.211 311 K HA -0.023 4.292 4.320 -0.009 0.000 0.203 311 K C 2.001 178.578 176.600 -0.038 0.000 1.050 311 K CA 0.586 56.855 56.287 -0.031 0.000 0.945 311 K CB 0.086 32.578 32.500 -0.013 0.000 0.732 311 K HN 0.237 nan 8.250 nan 0.000 0.451 312 L N 0.223 121.370 121.223 -0.126 0.000 2.162 312 L HA -0.014 4.321 4.340 -0.009 0.000 0.205 312 L C 0.979 177.790 176.870 -0.099 0.000 1.086 312 L CA 0.552 55.318 54.840 -0.123 0.000 0.778 312 L CB 0.059 41.982 42.059 -0.228 0.000 0.928 312 L HN 0.078 nan 8.230 nan 0.000 0.446 313 L N 1.379 122.494 121.223 -0.179 0.000 2.719 313 L HA 0.197 4.532 4.340 -0.009 0.000 0.236 313 L C -0.277 176.777 176.870 0.307 0.000 1.285 313 L CA -0.251 54.491 54.840 -0.164 0.000 1.222 313 L CB -0.114 41.705 42.059 -0.401 0.000 1.493 313 L HN 0.204 nan 8.230 nan 0.000 0.415 314 Q N -0.186 119.828 119.800 0.358 0.000 2.230 314 Q HA 0.136 4.471 4.340 -0.009 0.000 0.253 314 Q C 0.621 176.868 176.000 0.412 0.000 0.919 314 Q CA -0.376 55.631 55.803 0.340 0.000 0.908 314 Q CB 2.081 30.943 28.738 0.206 0.000 1.245 314 Q HN 0.312 nan 8.270 nan 0.000 0.437 315 F N 2.333 122.396 119.950 0.188 0.000 2.102 315 F HA -0.161 4.360 4.527 -0.009 0.000 0.298 315 F C 1.032 176.820 175.800 -0.020 0.000 1.105 315 F CA 1.082 59.104 58.000 0.036 0.000 1.239 315 F CB 0.290 39.283 39.000 -0.011 0.000 0.991 315 F HN 0.497 nan 8.300 nan 0.000 0.474 316 N N 1.837 120.644 118.700 0.179 0.000 2.420 316 N HA 0.057 4.792 4.740 -0.009 0.000 0.262 316 N C -1.799 173.709 175.510 -0.004 0.000 1.144 316 N CA -2.033 51.055 53.050 0.064 0.000 0.952 316 N CB 0.950 39.509 38.487 0.119 0.000 1.081 316 N HN 0.031 nan 8.380 nan 0.000 0.480 317 P HA -0.131 nan 4.420 nan 0.000 0.218 317 P C 0.364 177.647 177.300 -0.029 0.000 1.146 317 P CA 1.165 64.227 63.100 -0.062 0.000 0.813 317 P CB 0.428 32.055 31.700 -0.123 0.000 0.778 318 N N -0.462 118.223 118.700 -0.025 0.000 2.494 318 N HA -0.058 4.676 4.740 -0.009 0.000 0.182 318 N C 1.802 177.320 175.510 0.014 0.000 1.076 318 N CA 1.068 54.108 53.050 -0.016 0.000 0.908 318 N CB -0.243 38.233 38.487 -0.018 0.000 0.967 318 N HN 0.310 nan 8.380 nan 0.000 0.449 319 K N 1.077 121.499 120.400 0.037 0.000 2.323 319 K HA 0.119 4.434 4.320 -0.009 0.000 0.197 319 K C 1.043 177.681 176.600 0.063 0.000 1.043 319 K CA 0.191 56.511 56.287 0.056 0.000 0.997 319 K CB -0.184 32.364 32.500 0.080 0.000 0.807 319 K HN 0.183 nan 8.250 nan 0.000 0.497 320 R N 0.238 120.778 120.500 0.067 0.000 2.489 320 R HA 0.239 4.574 4.340 -0.009 0.000 0.287 320 R C 0.139 176.468 176.300 0.047 0.000 1.053 320 R CA -0.328 55.814 56.100 0.070 0.000 1.036 320 R CB 0.297 30.652 30.300 0.092 0.000 0.966 320 R HN 0.467 nan 8.270 nan 0.000 0.432 321 I N 2.853 123.446 120.570 0.038 0.000 2.752 321 I HA -0.116 4.049 4.170 -0.009 0.000 0.289 321 I C 0.595 176.737 176.117 0.042 0.000 1.197 321 I CA 0.433 61.755 61.300 0.037 0.000 1.432 321 I CB 0.547 38.565 38.000 0.030 0.000 1.359 321 I HN 0.764 nan 8.210 nan 0.000 0.571 322 S N 5.978 121.709 115.700 0.051 0.000 2.593 322 S HA 0.286 4.750 4.470 -0.009 0.000 0.269 322 S C 1.166 175.807 174.600 0.068 0.000 1.334 322 S CA -0.202 58.041 58.200 0.071 0.000 1.015 322 S CB 1.645 64.887 63.200 0.070 0.000 0.912 322 S HN 0.812 nan 8.310 nan 0.000 0.541 323 A N 1.826 124.697 122.820 0.084 0.000 1.933 323 A HA -0.152 4.162 4.320 -0.009 0.000 0.218 323 A C 2.073 179.684 177.584 0.046 0.000 1.175 323 A CA 1.994 54.050 52.037 0.031 0.000 0.628 323 A CB -1.533 17.452 19.000 -0.024 0.000 0.814 323 A HN 0.971 nan 8.150 nan 0.000 0.444 324 N N -0.003 118.742 118.700 0.075 0.000 2.120 324 N HA -0.164 4.571 4.740 -0.009 0.000 0.188 324 N C 1.122 176.679 175.510 0.078 0.000 1.024 324 N CA 1.959 55.060 53.050 0.086 0.000 0.852 324 N CB -0.205 38.339 38.487 0.094 0.000 1.003 324 N HN 0.400 nan 8.380 nan 0.000 0.424 325 D N -0.397 120.043 120.400 0.067 0.000 2.162 325 D HA 0.048 4.683 4.640 -0.009 0.000 0.203 325 D C 1.758 178.094 176.300 0.058 0.000 0.967 325 D CA 1.016 55.052 54.000 0.059 0.000 0.840 325 D CB -0.506 40.330 40.800 0.060 0.000 0.972 325 D HN 0.416 nan 8.370 nan 0.000 0.482 326 A N 0.726 123.582 122.820 0.060 0.000 2.019 326 A HA -0.107 4.208 4.320 -0.009 0.000 0.219 326 A C 2.274 179.910 177.584 0.087 0.000 1.164 326 A CA 0.697 52.776 52.037 0.070 0.000 0.644 326 A CB -0.709 18.304 19.000 0.023 0.000 0.805 326 A HN 0.213 nan 8.150 nan 0.000 0.449 327 L N -0.931 120.324 121.223 0.053 0.000 2.191 327 L HA -0.175 4.159 4.340 -0.009 0.000 0.212 327 L C 2.141 178.866 176.870 -0.240 0.000 1.103 327 L CA 1.471 56.348 54.840 0.062 0.000 0.769 327 L CB -0.240 41.910 42.059 0.152 0.000 0.908 327 L HN 0.377 nan 8.230 nan 0.000 0.438 328 K N -1.862 118.376 120.400 -0.269 0.000 2.426 328 K HA 0.002 4.317 4.320 -0.009 0.000 0.193 328 K C 0.644 177.178 176.600 -0.109 0.000 1.028 328 K CA -0.164 55.896 56.287 -0.378 0.000 1.047 328 K CB -0.021 32.383 32.500 -0.161 0.000 0.821 328 K HN 0.222 nan 8.250 nan 0.000 0.513 329 H N 2.025 121.065 119.070 -0.050 0.000 2.928 329 H HA 0.010 4.560 4.556 -0.010 0.000 0.338 329 H C -1.917 173.453 175.328 0.070 0.000 1.047 329 H CA -1.200 54.870 56.048 0.037 0.000 1.435 329 H CB 1.387 31.199 29.762 0.084 0.000 1.428 329 H HN -0.146 nan 8.280 nan 0.000 0.590 330 P HA -0.172 nan 4.420 nan 0.000 0.219 330 P C 1.376 178.802 177.300 0.210 0.000 1.146 330 P CA 0.834 63.935 63.100 0.001 0.000 0.808 330 P CB -0.175 31.473 31.700 -0.086 0.000 0.779 331 F N 0.944 121.106 119.950 0.352 0.000 2.202 331 F HA -0.145 4.378 4.527 -0.007 0.000 0.301 331 F C 1.534 177.468 175.800 0.224 0.000 1.082 331 F CA 1.281 59.442 58.000 0.269 0.000 1.313 331 F CB -0.289 38.856 39.000 0.242 0.000 1.024 331 F HN -0.165 nan 8.300 nan 0.000 0.495 332 V N -2.056 117.964 119.914 0.177 0.000 3.427 332 V HA 0.164 4.279 4.120 -0.009 0.000 0.305 332 V C 1.882 178.055 176.094 0.132 0.000 1.412 332 V CA 0.615 63.018 62.300 0.171 0.000 1.086 332 V CB -0.816 31.241 31.823 0.391 0.000 0.964 332 V HN 0.308 nan 8.190 nan 0.000 0.439 333 S N 1.235 116.970 115.700 0.059 0.000 2.402 333 S HA -0.223 4.241 4.470 -0.009 0.000 0.233 333 S C 1.784 176.331 174.600 -0.090 0.000 1.030 333 S CA 2.038 60.253 58.200 0.024 0.000 1.003 333 S CB -0.878 62.324 63.200 0.004 0.000 0.813 333 S HN 0.617 nan 8.310 nan 0.000 0.477 334 I N -0.149 120.265 120.570 -0.259 0.000 2.286 334 I HA -0.118 4.047 4.170 -0.009 0.000 0.248 334 I C 1.770 177.456 176.117 -0.719 0.000 1.115 334 I CA 1.518 62.485 61.300 -0.554 0.000 1.392 334 I CB -0.259 37.227 38.000 -0.857 0.000 1.065 334 I HN 0.282 nan 8.210 nan 0.000 0.418 335 F N -1.569 118.202 119.950 -0.300 0.000 2.678 335 F HA 0.107 4.628 4.527 -0.010 0.000 0.291 335 F C 1.239 176.670 175.800 -0.615 0.000 1.123 335 F CA -0.406 57.252 58.000 -0.570 0.000 1.395 335 F CB -0.539 37.896 39.000 -0.942 0.000 1.121 335 F HN -0.047 nan 8.300 nan 0.000 0.592 336 H N 2.133 121.032 119.070 -0.286 0.000 3.157 336 H HA 0.048 4.619 4.556 0.025 0.000 0.299 336 H C -0.369 174.982 175.328 0.037 0.000 0.961 336 H CA 0.138 56.203 56.048 0.029 0.000 1.428 336 H CB -0.004 29.825 29.762 0.111 0.000 1.459 336 H HN 0.026 nan 8.280 nan 0.000 0.566 337 N N 6.171 124.731 118.700 -0.235 0.000 2.621 337 N HA 0.193 4.928 4.740 -0.009 0.000 0.271 337 N C -2.482 172.913 175.510 -0.191 0.000 1.181 337 N CA -1.976 50.941 53.050 -0.223 0.000 0.805 337 N CB 1.490 39.954 38.487 -0.039 0.000 1.351 337 N HN 0.324 nan 8.380 nan 0.000 0.539 338 P HA -0.005 nan 4.420 nan 0.000 0.225 338 P C 0.515 177.819 177.300 0.008 0.000 1.148 338 P CA 0.885 63.941 63.100 -0.073 0.000 0.779 338 P CB 0.379 32.056 31.700 -0.038 0.000 0.780 339 N N -0.400 118.295 118.700 -0.008 0.000 2.446 339 N HA -0.053 4.682 4.740 -0.009 0.000 0.179 339 N C 0.848 176.382 175.510 0.040 0.000 1.054 339 N CA 0.793 53.854 53.050 0.018 0.000 0.905 339 N CB -0.121 38.369 38.487 0.005 0.000 0.973 339 N HN 0.360 nan 8.380 nan 0.000 0.448 340 E N 0.293 120.527 120.200 0.056 0.000 2.685 340 E HA 0.136 4.480 4.350 -0.009 0.000 0.208 340 E C -0.704 175.968 176.600 0.119 0.000 0.996 340 E CA 0.012 56.461 56.400 0.082 0.000 1.054 340 E CB 0.350 30.103 29.700 0.090 0.000 1.075 340 E HN 0.274 nan 8.360 nan 0.000 0.460 341 E N 2.671 122.946 120.200 0.125 0.000 2.916 341 E HA 0.163 4.508 4.350 -0.009 0.000 0.217 341 E C -2.446 174.246 176.600 0.152 0.000 1.100 341 E CA -1.754 54.735 56.400 0.147 0.000 0.891 341 E CB 0.997 30.806 29.700 0.182 0.000 1.311 341 E HN 0.079 nan 8.360 nan 0.000 0.421 342 P HA 0.128 nan 4.420 nan 0.000 0.276 342 P C -0.592 176.890 177.300 0.303 0.000 1.244 342 P CA -0.396 62.837 63.100 0.221 0.000 0.801 342 P CB 1.120 32.960 31.700 0.233 0.000 1.006 343 N N -0.510 118.305 118.700 0.192 0.000 2.482 343 N HA 0.306 5.040 4.740 -0.009 0.000 0.279 343 N C -0.675 174.799 175.510 -0.060 0.000 1.182 343 N CA -0.526 52.563 53.050 0.066 0.000 0.969 343 N CB 0.736 39.245 38.487 0.036 0.000 1.201 343 N HN 0.373 nan 8.380 nan 0.000 0.523 344 C N 0.832 119.906 119.300 -0.376 0.000 2.369 344 C HA 0.205 4.659 4.460 -0.009 0.000 0.358 344 C C 1.101 175.981 174.990 -0.183 0.000 1.274 344 C CA -0.345 58.360 59.018 -0.521 0.000 1.935 344 C CB -0.553 26.664 27.740 -0.871 0.000 2.431 344 C HN 0.804 nan 8.230 nan 0.000 0.545 345 D N 0.935 121.331 120.400 -0.006 0.000 2.183 345 D HA -0.013 4.622 4.640 -0.009 0.000 0.203 345 D C 1.022 177.366 176.300 0.073 0.000 0.969 345 D CA 1.398 55.432 54.000 0.058 0.000 0.842 345 D CB 0.123 40.987 40.800 0.108 0.000 0.957 345 D HN 0.823 nan 8.370 nan 0.000 0.484 346 H N -0.820 118.211 119.070 -0.065 0.000 2.713 346 H HA 0.348 4.898 4.556 -0.009 0.000 0.340 346 H C -0.428 174.844 175.328 -0.094 0.000 1.271 346 H CA -0.914 55.097 56.048 -0.062 0.000 1.306 346 H CB 0.702 30.439 29.762 -0.042 0.000 1.839 346 H HN -0.232 nan 8.280 nan 0.000 0.627 347 I N 2.212 122.716 120.570 -0.110 0.000 2.315 347 I HA 0.147 4.312 4.170 -0.009 0.000 0.291 347 I C 0.595 176.625 176.117 -0.145 0.000 1.006 347 I CA -0.621 60.564 61.300 -0.192 0.000 1.265 347 I CB 0.441 38.375 38.000 -0.110 0.000 1.387 347 I HN 0.461 nan 8.210 nan 0.000 0.475 348 I N 7.227 127.637 120.570 -0.267 0.000 2.574 348 I HA -0.005 4.160 4.170 -0.009 0.000 0.291 348 I C 0.539 176.632 176.117 -0.041 0.000 1.131 348 I CA 0.549 61.771 61.300 -0.131 0.000 1.352 348 I CB -0.315 37.586 38.000 -0.165 0.000 1.431 348 I HN 0.554 nan 8.210 nan 0.000 0.543 349 T N 6.120 120.693 114.554 0.031 0.000 2.950 349 T HA 0.691 5.035 4.350 -0.009 0.000 0.288 349 T C -0.109 174.597 174.700 0.009 0.000 1.035 349 T CA -0.674 61.436 62.100 0.016 0.000 1.028 349 T CB 2.301 71.188 68.868 0.032 0.000 1.109 349 T HN 0.227 nan 8.240 nan 0.000 0.514 350 I N 1.803 122.381 120.570 0.013 0.000 2.545 350 I HA 0.337 4.501 4.170 -0.009 0.000 0.292 350 I C -2.233 173.939 176.117 0.092 0.000 1.040 350 I CA -2.725 58.580 61.300 0.007 0.000 1.068 350 I CB 2.756 40.741 38.000 -0.025 0.000 1.251 350 I HN 0.458 nan 8.210 nan 0.000 0.424 351 P HA 0.376 nan 4.420 nan 0.000 0.237 351 P C -0.273 177.161 177.300 0.223 0.000 1.788 351 P CA 0.284 63.484 63.100 0.167 0.000 1.061 351 P CB -0.247 31.544 31.700 0.151 0.000 1.967 358 H N 0.050 119.088 119.070 -0.053 0.000 2.961 358 H HA 0.622 5.172 4.556 -0.009 0.000 0.371 358 H C 0.013 175.256 175.328 -0.142 0.000 1.190 358 H CA -0.139 55.772 56.048 -0.230 0.000 1.138 358 H CB 2.216 31.595 29.762 -0.638 0.000 1.816 358 H HN 0.409 nan 8.280 nan 0.000 0.551 359 S N 0.681 116.341 115.700 -0.065 0.000 2.707 359 S HA 0.208 4.672 4.470 -0.009 0.000 0.276 359 S C 1.276 175.909 174.600 0.055 0.000 1.179 359 S CA -0.508 57.694 58.200 0.003 0.000 0.992 359 S CB 0.570 63.753 63.200 -0.028 0.000 1.030 359 S HN 0.564 nan 8.310 nan 0.000 0.554 360 I N 0.031 120.667 120.570 0.110 0.000 2.127 360 I HA -0.105 4.060 4.170 -0.009 0.000 0.241 360 I C 1.823 177.962 176.117 0.037 0.000 1.075 360 I CA 1.637 63.029 61.300 0.153 0.000 1.334 360 I CB -1.344 36.728 38.000 0.119 0.000 1.040 360 I HN 0.571 nan 8.210 nan 0.000 0.405 361 D N 0.982 121.351 120.400 -0.052 0.000 2.123 361 D HA -0.183 4.452 4.640 -0.009 0.000 0.196 361 D C 1.861 178.050 176.300 -0.184 0.000 0.992 361 D CA 1.549 55.469 54.000 -0.134 0.000 0.833 361 D CB -0.323 40.421 40.800 -0.094 0.000 0.954 361 D HN 0.365 nan 8.370 nan 0.000 0.455 362 D N -0.762 119.524 120.400 -0.190 0.000 2.116 362 D HA -0.176 4.459 4.640 -0.009 0.000 0.193 362 D C 1.858 177.919 176.300 -0.397 0.000 0.998 362 D CA 1.032 54.857 54.000 -0.291 0.000 0.836 362 D CB -0.348 40.249 40.800 -0.338 0.000 0.951 362 D HN 0.410 nan 8.370 nan 0.000 0.449 363 Y N 0.201 120.362 120.300 -0.231 0.000 2.220 363 Y HA -0.036 4.509 4.550 -0.009 0.000 0.291 363 Y C 2.661 178.425 175.900 -0.227 0.000 1.129 363 Y CA 0.763 58.696 58.100 -0.278 0.000 1.161 363 Y CB 0.001 38.413 38.460 -0.079 0.000 0.997 363 Y HN -0.153 nan 8.280 nan 0.000 0.522 364 R N 0.563 120.899 120.500 -0.273 0.000 2.081 364 R HA -0.177 4.157 4.340 -0.009 0.000 0.235 364 R C 1.734 177.529 176.300 -0.841 0.000 1.131 364 R CA 1.688 57.211 56.100 -0.962 0.000 0.960 364 R CB -0.159 29.366 30.300 -1.292 0.000 0.856 364 R HN 0.300 nan 8.270 nan 0.000 0.436 365 N N 0.687 119.112 118.700 -0.459 0.000 2.188 365 N HA -0.134 4.600 4.740 -0.009 0.000 0.184 365 N C 1.786 177.252 175.510 -0.073 0.000 1.018 365 N CA 0.984 53.906 53.050 -0.213 0.000 0.858 365 N CB -0.191 38.214 38.487 -0.137 0.000 0.989 365 N HN 0.228 nan 8.380 nan 0.000 0.426 366 L N 0.038 121.198 121.223 -0.105 0.000 2.131 366 L HA -0.098 4.237 4.340 -0.009 0.000 0.210 366 L C 2.025 179.034 176.870 0.233 0.000 1.092 366 L CA 0.596 55.443 54.840 0.011 0.000 0.759 366 L CB -0.116 41.785 42.059 -0.263 0.000 0.903 366 L HN -0.005 nan 8.230 nan 0.000 0.435 367 V N -1.549 118.506 119.914 0.235 0.000 2.379 367 V HA -0.262 3.853 4.120 -0.009 0.000 0.245 367 V C 2.247 178.547 176.094 0.343 0.000 1.044 367 V CA 1.291 63.792 62.300 0.336 0.000 1.036 367 V CB -0.575 31.483 31.823 0.391 0.000 0.664 367 V HN 0.308 nan 8.190 nan 0.000 0.453 368 Y N 1.250 121.602 120.300 0.087 0.000 2.274 368 Y HA -0.162 4.382 4.550 -0.009 0.000 0.290 368 Y C 2.860 178.793 175.900 0.054 0.000 1.145 368 Y CA 1.049 59.178 58.100 0.048 0.000 1.203 368 Y CB -1.228 37.224 38.460 -0.014 0.000 0.984 368 Y HN 0.303 nan 8.280 nan 0.000 0.533 369 S N -0.224 115.605 115.700 0.215 0.000 2.368 369 S HA -0.195 4.270 4.470 -0.009 0.000 0.224 369 S C 1.919 176.601 174.600 0.135 0.000 1.029 369 S CA 1.374 59.658 58.200 0.140 0.000 0.988 369 S CB -0.213 63.056 63.200 0.114 0.000 0.838 369 S HN 0.390 nan 8.310 nan 0.000 0.462 370 E N 1.802 122.104 120.200 0.169 0.000 2.072 370 E HA -0.041 4.304 4.350 -0.009 0.000 0.191 370 E C 1.778 178.457 176.600 0.131 0.000 0.985 370 E CA 1.005 57.491 56.400 0.143 0.000 0.801 370 E CB -0.503 29.291 29.700 0.157 0.000 0.750 370 E HN 0.551 nan 8.360 nan 0.000 0.452 371 I N 0.103 120.771 120.570 0.163 0.000 2.163 371 I HA -0.293 3.872 4.170 -0.009 0.000 0.243 371 I C 2.349 178.515 176.117 0.082 0.000 1.085 371 I CA 1.303 62.682 61.300 0.133 0.000 1.347 371 I CB -0.416 37.672 38.000 0.147 0.000 1.044 371 I HN 0.077 nan 8.210 nan 0.000 0.408 372 S N 0.388 116.131 115.700 0.072 0.000 2.359 372 S HA -0.267 4.198 4.470 -0.009 0.000 0.224 372 S C 2.554 177.179 174.600 0.043 0.000 1.035 372 S CA 2.007 60.233 58.200 0.043 0.000 1.018 372 S CB -0.633 62.592 63.200 0.042 0.000 0.876 372 S HN 0.568 nan 8.310 nan 0.000 0.448 373 R N 1.555 122.087 120.500 0.054 0.000 2.105 373 R HA 0.012 4.346 4.340 -0.009 0.000 0.239 373 R C 2.103 178.429 176.300 0.043 0.000 1.135 373 R CA 1.853 57.980 56.100 0.046 0.000 0.967 373 R CB -1.080 29.251 30.300 0.052 0.000 0.861 373 R HN 0.522 nan 8.270 nan 0.000 0.442 374 R N -0.170 120.362 120.500 0.054 0.000 2.119 374 R HA 0.008 4.342 4.340 -0.009 0.000 0.222 374 R C 3.053 179.380 176.300 0.045 0.000 1.088 374 R CA 1.413 57.545 56.100 0.053 0.000 0.984 374 R CB -0.154 30.187 30.300 0.069 0.000 0.884 374 R HN 0.552 nan 8.270 nan 0.000 0.447 375 K N 1.271 121.696 120.400 0.041 0.000 2.057 375 K HA -0.096 4.218 4.320 -0.009 0.000 0.206 375 K C 2.415 179.026 176.600 0.018 0.000 1.050 375 K CA 1.653 57.958 56.287 0.029 0.000 0.935 375 K CB -1.228 31.285 32.500 0.021 0.000 0.715 375 K HN 0.378 nan 8.250 nan 0.000 0.439 376 R N 0.788 121.299 120.500 0.019 0.000 2.080 376 R HA 0.087 4.422 4.340 -0.009 0.000 0.236 376 R C 2.211 178.519 176.300 0.013 0.000 1.137 376 R CA 2.072 58.180 56.100 0.013 0.000 0.943 376 R CB -1.773 28.537 30.300 0.016 0.000 0.846 376 R HN 0.932 nan 8.270 nan 0.000 0.431 377 E N 0.000 120.211 120.200 0.018 0.000 2.725 377 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 377 E CA 0.000 56.410 56.400 0.017 0.000 0.976 377 E CB 0.000 29.713 29.700 0.022 0.000 0.812 377 E HN 0.000 nan 8.360 nan 0.000 0.440