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 1fnt_1_P DATA FIRST_RESID 4 DATA SEQUENCE RYSFSLTTFS PSGKLGQIDY ALTAVKQGVT SLGIKATNGV VIATEKKSSS DATA SEQUENCE PLAMSETLSK VSLLTPDIGA VYSGMGPDYR VLVDKSRKVA HTSYKRIYGE DATA SEQUENCE YPPTKLLVSE VAKIMQEATQ SGGVRPFGVS LLIAGHDEFN GFSLYQVDPS DATA SEQUENCE GSYFPWKATA IGKGSVAAKT FLEKRWNDEL ELEDAIHIAL LTLKESVEGE DATA SEQUENCE FNGDTIELAI IGDENPDLLG YTGIPTDKGP RFRKLTSQEI NDRLEAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.334 176.300 0.057 0.000 0.893 4 R CA 0.000 56.127 56.100 0.045 0.000 0.921 4 R CB 0.000 30.316 30.300 0.027 0.000 0.687 5 Y N -1.967 118.369 120.300 0.060 0.000 2.738 5 Y HA 0.757 5.307 4.550 -0.000 0.000 0.322 5 Y C 0.963 176.895 175.900 0.053 0.000 1.570 5 Y CA 0.325 58.459 58.100 0.057 0.000 1.091 5 Y CB -0.092 38.408 38.460 0.067 0.000 3.334 5 Y HN 2.105 nan 8.280 nan 0.000 0.320 6 S N 0.071 115.802 115.700 0.052 0.000 2.583 6 S HA 0.566 5.036 4.470 -0.000 0.000 0.239 6 S C 1.280 175.910 174.600 0.051 0.000 0.966 6 S CA 0.602 58.830 58.200 0.047 0.000 0.973 6 S CB -1.331 61.898 63.200 0.047 0.000 0.794 6 S HN 2.253 nan 8.310 nan 0.000 0.463 7 F N 1.264 121.258 119.950 0.073 0.000 1.983 7 F HA 0.512 5.039 4.527 -0.000 0.000 0.298 7 F C 1.873 177.735 175.800 0.105 0.000 1.323 7 F CA 0.230 58.291 58.000 0.103 0.000 1.169 7 F CB -1.408 37.730 39.000 0.231 0.000 0.950 7 F HN 0.603 nan 8.300 nan 0.000 0.507 8 S N 0.632 116.422 115.700 0.151 0.000 3.899 8 S HA 0.533 5.003 4.470 -0.000 0.000 0.465 8 S C -0.067 174.563 174.600 0.049 0.000 0.974 8 S CA 1.180 59.441 58.200 0.101 0.000 1.596 8 S CB -2.046 61.191 63.200 0.060 0.000 0.943 8 S HN 2.721 nan 8.310 nan 0.000 0.575 9 L N 1.366 122.609 121.223 0.034 0.000 4.587 9 L HA 0.481 4.820 4.340 -0.000 0.000 0.205 9 L C 0.050 176.908 176.870 -0.019 0.000 1.044 9 L CA -0.499 54.344 54.840 0.005 0.000 0.938 9 L CB -0.558 41.505 42.059 0.006 0.000 1.330 9 L HN 0.707 nan 8.230 nan 0.000 0.315 10 T N 2.238 116.769 114.554 -0.037 0.000 3.364 10 T HA 0.620 4.970 4.350 -0.000 0.000 0.323 10 T C 0.142 174.778 174.700 -0.106 0.000 1.323 10 T CA 0.648 62.702 62.100 -0.077 0.000 1.073 10 T CB -0.094 68.729 68.868 -0.076 0.000 1.150 10 T HN 1.258 nan 8.240 nan 0.000 0.727 11 T N 1.748 116.226 114.554 -0.126 0.000 2.957 11 T HA 0.391 4.741 4.350 -0.000 0.000 0.336 11 T C -0.847 173.777 174.700 -0.127 0.000 1.462 11 T CA -0.743 61.280 62.100 -0.128 0.000 1.073 11 T CB 0.611 69.480 68.868 0.000 0.000 1.319 11 T HN 0.290 nan 8.240 nan 0.000 0.485 12 F N 3.335 123.285 119.950 -0.001 0.000 2.593 12 F HA 0.202 4.729 4.527 -0.000 0.000 0.393 12 F C 1.655 177.455 175.800 -0.001 0.000 1.037 12 F CA 0.086 58.084 58.000 -0.003 0.000 1.195 12 F CB 0.224 39.223 39.000 -0.002 0.000 1.034 12 F HN 0.455 nan 8.300 nan 0.000 0.552 13 S N 4.128 119.931 115.700 0.171 0.000 2.592 13 S HA 0.284 4.753 4.470 -0.000 0.000 0.271 13 S C -1.654 173.018 174.600 0.119 0.000 1.326 13 S CA -1.219 57.044 58.200 0.105 0.000 1.024 13 S CB 1.385 64.620 63.200 0.057 0.000 0.921 13 S HN 0.380 nan 8.310 nan 0.000 0.527 14 P HA -0.198 nan 4.420 nan 0.000 0.222 14 P C 1.365 178.689 177.300 0.039 0.000 1.155 14 P CA 1.968 65.098 63.100 0.049 0.000 0.890 14 P CB -0.125 31.596 31.700 0.035 0.000 0.790 15 S N -2.094 113.634 115.700 0.047 0.000 2.326 15 S HA 0.116 4.586 4.470 -0.000 0.000 0.211 15 S C 1.864 176.498 174.600 0.056 0.000 1.031 15 S CA 1.534 59.757 58.200 0.038 0.000 0.985 15 S CB -0.921 62.302 63.200 0.038 0.000 0.961 15 S HN 0.387 nan 8.310 nan 0.000 0.436 16 G N -0.073 108.792 108.800 0.108 0.000 4.476 16 G HA2 0.069 4.029 3.960 -0.000 0.000 0.169 16 G HA3 0.069 4.029 3.960 -0.000 0.000 0.169 16 G C -0.499 174.545 174.900 0.240 0.000 0.802 16 G CA -0.604 44.618 45.100 0.203 0.000 0.782 16 G HN 0.210 nan 8.290 nan 0.000 0.461 17 K N 1.929 122.398 120.400 0.116 0.000 2.466 17 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 17 K C -0.322 176.276 176.600 -0.004 0.000 1.048 17 K CA -0.057 56.257 56.287 0.045 0.000 1.088 17 K CB 1.206 33.710 32.500 0.008 0.000 0.884 17 K HN 0.050 nan 8.250 nan 0.000 0.478 18 L N 4.070 125.252 121.223 -0.069 0.000 2.360 18 L HA 0.047 4.387 4.340 -0.000 0.000 0.276 18 L C 1.583 178.375 176.870 -0.131 0.000 1.121 18 L CA 0.872 55.615 54.840 -0.162 0.000 0.845 18 L CB 0.488 42.421 42.059 -0.211 0.000 1.143 18 L HN 0.872 nan 8.230 nan 0.000 0.452 19 G N 4.168 112.897 108.800 -0.119 0.000 2.833 19 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.186 19 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.186 19 G C 1.002 175.824 174.900 -0.130 0.000 1.437 19 G CA 0.464 45.502 45.100 -0.103 0.000 0.813 19 G HN 0.748 nan 8.290 nan 0.000 0.663 20 Q N -0.070 119.722 119.800 -0.013 0.000 2.066 20 Q HA -0.259 4.081 4.340 -0.000 0.000 0.216 20 Q C 2.715 178.714 176.000 -0.003 0.000 1.035 20 Q CA 2.055 57.904 55.803 0.075 0.000 0.897 20 Q CB -0.828 27.946 28.738 0.060 0.000 1.010 20 Q HN 0.651 nan 8.270 nan 0.000 0.416 21 I N 1.044 121.593 120.570 -0.035 0.000 2.242 21 I HA -0.407 3.763 4.170 -0.000 0.000 0.242 21 I C 1.842 177.936 176.117 -0.039 0.000 0.998 21 I CA 2.040 63.322 61.300 -0.030 0.000 1.283 21 I CB -0.579 37.392 38.000 -0.048 0.000 0.985 21 I HN 0.237 nan 8.210 nan 0.000 0.415 22 D N -0.298 120.021 120.400 -0.134 0.000 2.117 22 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 22 D C 2.029 178.266 176.300 -0.105 0.000 0.987 22 D CA 1.460 55.365 54.000 -0.158 0.000 0.829 22 D CB -0.409 40.237 40.800 -0.256 0.000 0.961 22 D HN 0.415 nan 8.370 nan 0.000 0.460 23 Y N 0.907 121.219 120.300 0.020 0.000 2.421 23 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 23 Y C 2.311 178.227 175.900 0.027 0.000 1.136 23 Y CA 0.327 58.439 58.100 0.020 0.000 1.255 23 Y CB -0.749 37.718 38.460 0.012 0.000 0.991 23 Y HN -0.061 nan 8.280 nan 0.000 0.552 24 A N -0.401 122.511 122.820 0.154 0.000 1.897 24 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 24 A C 1.784 179.434 177.584 0.110 0.000 1.181 24 A CA 0.977 53.086 52.037 0.119 0.000 0.620 24 A CB -0.814 18.241 19.000 0.092 0.000 0.821 24 A HN 0.290 nan 8.150 nan 0.000 0.443 25 L N 0.457 121.734 121.223 0.090 0.000 2.700 25 L HA 0.001 4.341 4.340 -0.000 0.000 0.240 25 L C 1.973 178.894 176.870 0.085 0.000 1.162 25 L CA 1.505 56.396 54.840 0.086 0.000 0.874 25 L CB -0.958 41.143 42.059 0.070 0.000 1.001 25 L HN 0.323 nan 8.230 nan 0.000 0.447 26 T N -1.530 113.087 114.554 0.105 0.000 3.021 26 T HA 0.105 4.455 4.350 -0.000 0.000 0.245 26 T C 1.895 176.651 174.700 0.093 0.000 1.028 26 T CA 0.782 62.947 62.100 0.109 0.000 1.139 26 T CB 0.156 69.121 68.868 0.163 0.000 0.884 26 T HN 0.329 nan 8.240 nan 0.000 0.457 27 A N 1.044 123.923 122.820 0.098 0.000 2.172 27 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 27 A C 2.261 179.898 177.584 0.089 0.000 1.154 27 A CA 0.810 52.899 52.037 0.087 0.000 0.701 27 A CB -0.681 18.373 19.000 0.091 0.000 0.789 27 A HN 0.348 nan 8.150 nan 0.000 0.465 28 V N 0.088 120.056 119.914 0.091 0.000 2.249 28 V HA -0.150 3.970 4.120 -0.000 0.000 0.239 28 V C 2.381 178.510 176.094 0.057 0.000 1.038 28 V CA 1.690 64.041 62.300 0.085 0.000 1.005 28 V CB -0.594 31.283 31.823 0.091 0.000 0.646 28 V HN 0.357 nan 8.190 nan 0.000 0.455 29 K N 0.216 120.647 120.400 0.052 0.000 2.127 29 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 29 K C 2.127 178.744 176.600 0.028 0.000 1.047 29 K CA 1.716 58.024 56.287 0.035 0.000 0.927 29 K CB -0.423 32.102 32.500 0.040 0.000 0.716 29 K HN 0.546 nan 8.250 nan 0.000 0.450 30 Q N 0.346 120.169 119.800 0.038 0.000 2.123 30 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 30 Q C 0.933 176.947 176.000 0.024 0.000 0.966 30 Q CA 0.739 56.560 55.803 0.031 0.000 0.845 30 Q CB -0.109 28.652 28.738 0.038 0.000 0.907 30 Q HN 0.279 nan 8.270 nan 0.000 0.439 31 G N 0.439 109.260 108.800 0.034 0.000 2.785 31 G HA2 0.125 4.084 3.960 -0.000 0.000 0.256 31 G HA3 0.125 4.084 3.960 -0.000 0.000 0.256 31 G C -0.118 174.772 174.900 -0.016 0.000 1.248 31 G CA -0.315 44.802 45.100 0.029 0.000 0.914 31 G HN 0.173 nan 8.290 nan 0.000 0.580 32 V N -0.468 119.417 119.914 -0.049 0.000 3.032 32 V HA 0.108 4.227 4.120 -0.000 0.000 0.307 32 V C 1.030 177.047 176.094 -0.129 0.000 1.097 32 V CA 0.069 62.307 62.300 -0.104 0.000 1.191 32 V CB 0.655 32.377 31.823 -0.168 0.000 0.964 32 V HN 0.738 nan 8.190 nan 0.000 0.494 33 T N 3.374 117.855 114.554 -0.121 0.000 2.832 33 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 33 T C 0.028 174.637 174.700 -0.153 0.000 0.968 33 T CA -0.110 61.920 62.100 -0.117 0.000 1.107 33 T CB 1.027 69.843 68.868 -0.086 0.000 0.916 33 T HN 0.791 nan 8.240 nan 0.000 0.517 34 S N 2.187 117.794 115.700 -0.155 0.000 2.541 34 S HA 0.803 5.273 4.470 -0.000 0.000 0.271 34 S C -1.214 173.295 174.600 -0.151 0.000 1.133 34 S CA -0.944 57.155 58.200 -0.169 0.000 0.876 34 S CB 0.735 63.802 63.200 -0.222 0.000 1.105 34 S HN 0.784 nan 8.310 nan 0.000 0.470 35 L N 1.179 122.323 121.223 -0.132 0.000 2.397 35 L HA 1.133 5.473 4.340 -0.000 0.000 0.251 35 L C -0.429 176.377 176.870 -0.106 0.000 1.064 35 L CA -0.838 53.922 54.840 -0.132 0.000 0.859 35 L CB 1.606 43.609 42.059 -0.094 0.000 1.468 35 L HN 0.834 nan 8.230 nan 0.000 0.411 36 G N 0.724 109.456 108.800 -0.113 0.000 2.755 36 G HA2 0.639 4.599 3.960 -0.000 0.000 0.297 36 G HA3 0.639 4.599 3.960 -0.000 0.000 0.297 36 G C -1.863 173.003 174.900 -0.057 0.000 1.441 36 G CA -0.568 44.492 45.100 -0.068 0.000 0.964 36 G HN 0.645 nan 8.290 nan 0.000 0.540 37 I N 0.922 121.488 120.570 -0.007 0.000 2.499 37 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 37 I C -0.089 176.061 176.117 0.055 0.000 1.048 37 I CA -0.817 60.502 61.300 0.032 0.000 1.062 37 I CB 2.593 40.650 38.000 0.093 0.000 1.238 37 I HN 0.345 nan 8.210 nan 0.000 0.426 38 K N 4.864 125.309 120.400 0.074 0.000 2.258 38 K HA 0.733 5.053 4.320 -0.000 0.000 0.284 38 K C -0.574 176.138 176.600 0.187 0.000 1.051 38 K CA -0.283 56.058 56.287 0.089 0.000 0.923 38 K CB 1.087 33.637 32.500 0.084 0.000 1.046 38 K HN 0.764 nan 8.250 nan 0.000 0.474 39 A N 3.735 126.582 122.820 0.046 0.000 2.855 39 A HA 0.197 4.517 4.320 -0.000 0.000 0.313 39 A C 0.576 178.102 177.584 -0.095 0.000 1.173 39 A CA -0.008 52.050 52.037 0.035 0.000 0.753 39 A CB 0.257 19.263 19.000 0.009 0.000 1.200 39 A HN 1.031 nan 8.150 nan 0.000 0.442 40 T N 0.189 114.735 114.554 -0.013 0.000 8.911 40 T HA -0.371 3.979 4.350 -0.000 0.000 0.416 40 T C 0.791 175.467 174.700 -0.039 0.000 1.438 40 T CA 2.970 65.068 62.100 -0.004 0.000 2.464 40 T CB -1.104 67.757 68.868 -0.012 0.000 2.988 40 T HN 1.716 nan 8.240 nan 0.000 1.270 41 N N 0.459 119.022 118.700 -0.227 0.000 2.110 41 N HA 0.397 5.137 4.740 -0.000 0.000 0.230 41 N C 0.311 175.440 175.510 -0.635 0.000 1.353 41 N CA 0.355 53.267 53.050 -0.229 0.000 0.807 41 N CB 0.806 39.238 38.487 -0.092 0.000 1.244 41 N HN 0.986 nan 8.380 nan 0.000 0.504 42 G N -0.279 107.886 108.800 -1.057 0.000 2.451 42 G HA2 0.494 4.453 3.960 -0.000 0.000 0.292 42 G HA3 0.494 4.453 3.960 -0.000 0.000 0.292 42 G C -2.268 172.206 174.900 -0.710 0.000 1.427 42 G CA -0.382 44.115 45.100 -1.005 0.000 0.792 42 G HN 0.083 nan 8.290 nan 0.000 0.498 43 V N -0.621 119.070 119.914 -0.372 0.000 2.888 43 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 43 V C -0.798 175.273 176.094 -0.039 0.000 1.114 43 V CA -0.858 61.369 62.300 -0.123 0.000 0.940 43 V CB 1.745 33.583 31.823 0.024 0.000 1.021 43 V HN 1.246 nan 8.190 nan 0.000 0.426 44 V N 6.154 126.062 119.914 -0.009 0.000 2.588 44 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 44 V C -0.840 175.261 176.094 0.013 0.000 1.042 44 V CA -0.457 61.843 62.300 0.001 0.000 0.877 44 V CB 1.676 33.495 31.823 -0.007 0.000 0.996 44 V HN 0.836 nan 8.190 nan 0.000 0.425 45 I N 4.625 125.208 120.570 0.022 0.000 2.545 45 I HA 1.038 5.208 4.170 -0.000 0.000 0.292 45 I C -0.471 175.642 176.117 -0.007 0.000 1.040 45 I CA -0.643 60.665 61.300 0.013 0.000 1.068 45 I CB 1.894 39.922 38.000 0.048 0.000 1.251 45 I HN 0.832 nan 8.210 nan 0.000 0.424 46 A N 3.549 126.344 122.820 -0.041 0.000 2.606 46 A HA 0.900 5.220 4.320 -0.000 0.000 0.293 46 A C -0.784 176.734 177.584 -0.109 0.000 1.082 46 A CA -0.584 51.413 52.037 -0.066 0.000 0.685 46 A CB 2.133 21.098 19.000 -0.059 0.000 1.284 46 A HN 0.850 nan 8.150 nan 0.000 0.408 47 T N -0.338 114.134 114.554 -0.138 0.000 2.942 47 T HA 0.469 4.819 4.350 -0.000 0.000 0.327 47 T C -0.980 173.607 174.700 -0.188 0.000 1.360 47 T CA -0.323 61.665 62.100 -0.186 0.000 1.055 47 T CB 1.368 70.074 68.868 -0.270 0.000 1.261 47 T HN 0.918 nan 8.240 nan 0.000 0.485 48 E N 1.898 121.983 120.200 -0.192 0.000 2.398 48 E HA 0.233 4.582 4.350 -0.000 0.000 0.263 48 E C -0.279 176.221 176.600 -0.166 0.000 1.046 48 E CA -0.145 56.141 56.400 -0.189 0.000 0.908 48 E CB 0.541 30.145 29.700 -0.161 0.000 0.963 48 E HN 0.467 nan 8.360 nan 0.000 0.431 49 K N 3.979 124.291 120.400 -0.146 0.000 2.901 49 K HA 0.122 4.441 4.320 -0.000 0.000 0.199 49 K C -0.661 175.894 176.600 -0.076 0.000 1.140 49 K CA -0.322 55.904 56.287 -0.101 0.000 1.030 49 K CB 0.192 32.640 32.500 -0.086 0.000 1.437 49 K HN 0.306 nan 8.250 nan 0.000 0.552 50 K N 1.501 121.859 120.400 -0.071 0.000 2.315 50 K HA 0.004 4.324 4.320 -0.000 0.000 0.281 50 K C -0.381 176.204 176.600 -0.025 0.000 1.086 50 K CA 0.142 56.401 56.287 -0.047 0.000 1.042 50 K CB 0.336 32.811 32.500 -0.043 0.000 0.949 50 K HN 0.175 nan 8.250 nan 0.000 0.450 51 S N 2.665 118.353 115.700 -0.021 0.000 2.510 51 S HA 0.016 4.486 4.470 -0.000 0.000 0.279 51 S C 1.150 175.749 174.600 -0.002 0.000 1.284 51 S CA -0.403 57.793 58.200 -0.008 0.000 1.059 51 S CB 0.899 64.094 63.200 -0.009 0.000 0.901 51 S HN 0.716 nan 8.310 nan 0.000 0.491 52 S N 3.437 119.141 115.700 0.006 0.000 2.369 52 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 52 S C 0.898 175.501 174.600 0.005 0.000 1.043 52 S CA 1.454 59.659 58.200 0.008 0.000 1.074 52 S CB -0.206 63.002 63.200 0.013 0.000 0.962 52 S HN 0.790 nan 8.310 nan 0.000 0.433 53 S N -1.154 114.549 115.700 0.006 0.000 2.607 53 S HA 0.436 4.906 4.470 -0.000 0.000 0.273 53 S C -2.607 171.995 174.600 0.004 0.000 1.148 53 S CA -1.215 56.988 58.200 0.004 0.000 0.833 53 S CB 1.786 64.989 63.200 0.006 0.000 1.130 53 S HN 0.015 nan 8.310 nan 0.000 0.470 54 P HA 0.159 nan 4.420 nan 0.000 0.245 54 P C 1.074 178.376 177.300 0.004 0.000 1.212 54 P CA 0.274 63.376 63.100 0.003 0.000 0.774 54 P CB 0.072 31.774 31.700 0.002 0.000 0.999 55 L N -0.846 120.380 121.223 0.005 0.000 2.509 55 L HA 0.180 4.520 4.340 -0.000 0.000 0.222 55 L C 1.093 177.968 176.870 0.008 0.000 1.123 55 L CA -0.047 54.796 54.840 0.006 0.000 0.856 55 L CB -0.100 41.962 42.059 0.006 0.000 0.985 55 L HN -0.097 nan 8.230 nan 0.000 0.456 56 A N 1.001 123.827 122.820 0.009 0.000 2.260 56 A HA 0.452 4.772 4.320 -0.000 0.000 0.308 56 A C 0.400 177.990 177.584 0.011 0.000 1.254 56 A CA -0.547 51.496 52.037 0.011 0.000 0.874 56 A CB 0.251 19.259 19.000 0.013 0.000 1.153 56 A HN 0.294 nan 8.150 nan 0.000 0.527 57 M N 3.404 123.011 119.600 0.012 0.000 3.254 57 M HA 0.153 4.633 4.480 -0.000 0.000 0.257 57 M C 0.935 177.243 176.300 0.015 0.000 1.490 57 M CA 0.227 55.534 55.300 0.012 0.000 1.620 57 M CB -0.699 31.908 32.600 0.012 0.000 1.157 57 M HN 0.711 nan 8.290 nan 0.000 0.541 58 S N 0.837 116.545 115.700 0.013 0.000 2.484 58 S HA -0.239 4.230 4.470 -0.000 0.000 0.250 58 S C 1.182 175.794 174.600 0.020 0.000 0.995 58 S CA 1.630 59.840 58.200 0.016 0.000 0.967 58 S CB -0.804 62.401 63.200 0.008 0.000 0.752 58 S HN 0.864 nan 8.310 nan 0.000 0.517 59 E N 1.865 122.076 120.200 0.017 0.000 2.510 59 E HA -0.051 4.299 4.350 -0.000 0.000 0.202 59 E C 0.759 177.377 176.600 0.030 0.000 1.072 59 E CA 1.045 57.457 56.400 0.020 0.000 0.883 59 E CB -0.986 28.723 29.700 0.015 0.000 0.818 59 E HN 0.729 nan 8.360 nan 0.000 0.548 60 T N -0.687 113.887 114.554 0.033 0.000 3.438 60 T HA 0.461 4.811 4.350 -0.000 0.000 0.244 60 T C -0.222 174.509 174.700 0.050 0.000 1.269 60 T CA -0.744 61.380 62.100 0.039 0.000 1.371 60 T CB 0.273 69.161 68.868 0.032 0.000 1.002 60 T HN 0.086 nan 8.240 nan 0.000 0.637 61 L N 1.524 122.786 121.223 0.064 0.000 3.007 61 L HA 0.325 4.665 4.340 -0.000 0.000 0.237 61 L C -0.780 176.159 176.870 0.115 0.000 0.965 61 L CA 0.029 54.922 54.840 0.088 0.000 1.116 61 L CB 1.215 43.324 42.059 0.084 0.000 1.491 61 L HN 0.415 nan 8.230 nan 0.000 0.565 62 S N 3.104 118.891 115.700 0.143 0.000 2.549 62 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 62 S C 1.062 175.828 174.600 0.277 0.000 1.321 62 S CA -0.287 58.022 58.200 0.182 0.000 1.054 62 S CB 1.659 64.973 63.200 0.190 0.000 0.899 62 S HN 0.530 nan 8.310 nan 0.000 0.497 63 K N 1.002 121.522 120.400 0.200 0.000 2.350 63 K HA 0.192 4.511 4.320 -0.000 0.000 0.196 63 K C 0.148 176.804 176.600 0.093 0.000 1.084 63 K CA 0.183 56.547 56.287 0.128 0.000 0.967 63 K CB 0.492 32.946 32.500 -0.078 0.000 0.950 63 K HN 0.407 nan 8.250 nan 0.000 0.512 64 V N 2.164 122.170 119.914 0.153 0.000 2.350 64 V HA 0.262 4.381 4.120 -0.000 0.000 0.276 64 V C -1.117 175.165 176.094 0.314 0.000 1.028 64 V CA -0.140 62.288 62.300 0.213 0.000 0.860 64 V CB 1.249 33.181 31.823 0.181 0.000 0.990 64 V HN 0.113 nan 8.190 nan 0.000 0.453 65 S N 6.347 122.241 115.700 0.325 0.000 2.568 65 S HA 0.606 5.076 4.470 -0.000 0.000 0.293 65 S C -0.806 173.717 174.600 -0.128 0.000 1.089 65 S CA -0.600 57.701 58.200 0.168 0.000 0.945 65 S CB 1.786 65.081 63.200 0.158 0.000 1.077 65 S HN 0.763 nan 8.310 nan 0.000 0.485 66 L N 3.091 124.099 121.223 -0.357 0.000 2.369 66 L HA 0.335 4.674 4.340 -0.000 0.000 0.279 66 L C 0.344 176.998 176.870 -0.361 0.000 1.108 66 L CA 0.396 54.794 54.840 -0.737 0.000 0.852 66 L CB -0.423 41.240 42.059 -0.659 0.000 1.169 66 L HN 0.777 nan 8.230 nan 0.000 0.452 67 L N 2.915 123.945 121.223 -0.321 0.000 2.221 67 L HA 0.218 4.557 4.340 -0.000 0.000 0.202 67 L C 0.841 177.631 176.870 -0.134 0.000 1.074 67 L CA 0.806 55.550 54.840 -0.161 0.000 0.795 67 L CB -0.099 41.902 42.059 -0.096 0.000 0.960 67 L HN 0.765 nan 8.230 nan 0.000 0.458 68 T N -1.881 112.560 114.554 -0.188 0.000 2.853 68 T HA 0.319 4.669 4.350 -0.000 0.000 0.311 68 T C -2.578 171.981 174.700 -0.233 0.000 1.307 68 T CA -1.351 60.628 62.100 -0.202 0.000 1.019 68 T CB 2.023 70.794 68.868 -0.161 0.000 1.264 68 T HN -0.235 nan 8.240 nan 0.000 0.497 69 P HA 0.240 nan 4.420 nan 0.000 0.299 69 P C -0.308 176.959 177.300 -0.055 0.000 1.515 69 P CA 0.776 63.791 63.100 -0.142 0.000 0.770 69 P CB -0.217 31.366 31.700 -0.195 0.000 1.614 70 D N -1.651 118.727 120.400 -0.036 0.000 2.411 70 D HA 0.232 4.872 4.640 -0.000 0.000 0.374 70 D C -0.133 176.225 176.300 0.096 0.000 1.187 70 D CA 0.059 54.093 54.000 0.057 0.000 0.928 70 D CB 0.534 41.333 40.800 -0.001 0.000 1.402 70 D HN 0.079 nan 8.370 nan 0.000 0.478 71 I N 0.525 121.108 120.570 0.021 0.000 2.607 71 I HA 0.641 4.811 4.170 -0.000 0.000 0.290 71 I C -0.067 175.987 176.117 -0.105 0.000 1.129 71 I CA -0.833 60.483 61.300 0.027 0.000 1.042 71 I CB 2.401 40.410 38.000 0.016 0.000 1.242 71 I HN -0.077 nan 8.210 nan 0.000 0.421 72 G N 3.419 112.219 108.800 0.001 0.000 2.658 72 G HA2 0.933 4.893 3.960 -0.000 0.000 0.292 72 G HA3 0.933 4.893 3.960 -0.000 0.000 0.292 72 G C -1.679 173.283 174.900 0.103 0.000 1.320 72 G CA -0.558 44.489 45.100 -0.088 0.000 0.933 72 G HN 0.834 nan 8.290 nan 0.000 0.476 73 A N -1.172 121.730 122.820 0.136 0.000 2.567 73 A HA 0.938 5.258 4.320 -0.000 0.000 0.289 73 A C -1.418 176.302 177.584 0.226 0.000 1.177 73 A CA -0.469 51.680 52.037 0.187 0.000 0.694 73 A CB 1.634 20.750 19.000 0.194 0.000 1.292 73 A HN 2.044 nan 8.150 nan 0.000 0.425 74 V N -0.871 119.143 119.914 0.166 0.000 3.226 74 V HA 0.842 4.962 4.120 -0.000 0.000 0.304 74 V C -1.787 174.285 176.094 -0.035 0.000 1.336 74 V CA -0.238 62.071 62.300 0.015 0.000 1.066 74 V CB 2.325 34.124 31.823 -0.039 0.000 1.087 74 V HN 1.864 nan 8.190 nan 0.000 0.451 75 Y N 0.434 120.497 120.300 -0.394 0.000 2.818 75 Y HA 0.915 5.464 4.550 -0.000 0.000 0.322 75 Y C -0.878 174.900 175.900 -0.203 0.000 1.323 75 Y CA -0.889 57.034 58.100 -0.294 0.000 1.090 75 Y CB 1.812 40.009 38.460 -0.437 0.000 1.328 75 Y HN 0.500 nan 8.280 nan 0.000 0.482 76 S N 0.482 116.173 115.700 -0.015 0.000 2.599 76 S HA 0.660 5.130 4.470 -0.000 0.000 0.269 76 S C -0.369 174.352 174.600 0.202 0.000 1.135 76 S CA -0.283 57.864 58.200 -0.088 0.000 1.027 76 S CB 0.723 63.857 63.200 -0.110 0.000 1.129 76 S HN 1.694 nan 8.310 nan 0.000 0.458 77 G N 2.568 111.543 108.800 0.291 0.000 2.292 77 G HA2 0.107 4.067 3.960 -0.000 0.000 0.194 77 G HA3 0.107 4.067 3.960 -0.000 0.000 0.194 77 G C -1.268 173.787 174.900 0.257 0.000 1.329 77 G CA -1.017 44.224 45.100 0.234 0.000 1.100 77 G HN 0.548 nan 8.290 nan 0.000 0.470 78 M N 2.826 122.520 119.600 0.157 0.000 2.628 78 M HA 0.268 4.748 4.480 -0.000 0.000 0.326 78 M C 1.890 178.193 176.300 0.005 0.000 1.613 78 M CA 0.686 56.045 55.300 0.098 0.000 1.387 78 M CB 0.298 32.954 32.600 0.093 0.000 1.761 78 M HN 0.906 nan 8.290 nan 0.000 0.459 79 G N 4.499 113.321 108.800 0.038 0.000 2.732 79 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.222 79 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.222 79 G C -1.019 173.823 174.900 -0.098 0.000 1.203 79 G CA 1.056 46.124 45.100 -0.054 0.000 0.780 79 G HN 0.507 nan 8.290 nan 0.000 0.621 80 P HA -0.038 nan 4.420 nan 0.000 0.216 80 P C 1.184 178.499 177.300 0.025 0.000 1.153 80 P CA 1.607 64.715 63.100 0.013 0.000 0.858 80 P CB -0.070 31.651 31.700 0.035 0.000 0.789 81 D N -2.092 118.347 120.400 0.064 0.000 2.123 81 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 81 D C 1.829 178.103 176.300 -0.044 0.000 0.992 81 D CA 1.159 55.260 54.000 0.167 0.000 0.833 81 D CB -1.071 39.922 40.800 0.322 0.000 0.954 81 D HN 0.222 nan 8.370 nan 0.000 0.455 82 Y N 1.413 121.531 120.300 -0.304 0.000 2.181 82 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 82 Y C 2.396 178.148 175.900 -0.247 0.000 1.146 82 Y CA 1.658 59.522 58.100 -0.393 0.000 1.164 82 Y CB -0.102 37.869 38.460 -0.814 0.000 0.982 82 Y HN -0.194 nan 8.280 nan 0.000 0.515 83 R N 0.142 120.518 120.500 -0.207 0.000 2.097 83 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 83 R C 2.183 178.347 176.300 -0.226 0.000 1.135 83 R CA 2.874 58.847 56.100 -0.212 0.000 0.934 83 R CB -0.739 29.525 30.300 -0.061 0.000 0.846 83 R HN 0.430 nan 8.270 nan 0.000 0.431 84 V N -1.213 118.619 119.914 -0.137 0.000 2.591 84 V HA -0.067 4.052 4.120 -0.000 0.000 0.249 84 V C 2.274 178.282 176.094 -0.143 0.000 1.053 84 V CA 1.360 63.604 62.300 -0.094 0.000 1.068 84 V CB -0.721 31.102 31.823 0.000 0.000 0.689 84 V HN 0.346 nan 8.190 nan 0.000 0.462 85 L N 0.017 121.097 121.223 -0.239 0.000 2.013 85 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 85 L C 2.611 179.307 176.870 -0.291 0.000 1.073 85 L CA 2.110 56.736 54.840 -0.357 0.000 0.753 85 L CB -0.237 41.477 42.059 -0.574 0.000 0.890 85 L HN 0.249 nan 8.230 nan 0.000 0.432 86 V N 0.357 120.046 119.914 -0.375 0.000 2.231 86 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 86 V C 2.217 178.196 176.094 -0.191 0.000 1.054 86 V CA 2.346 64.443 62.300 -0.339 0.000 1.015 86 V CB -0.765 30.751 31.823 -0.511 0.000 0.638 86 V HN 0.568 nan 8.190 nan 0.000 0.444 87 D N 0.049 120.354 120.400 -0.158 0.000 2.133 87 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 87 D C 2.108 178.377 176.300 -0.053 0.000 0.997 87 D CA 1.630 55.578 54.000 -0.086 0.000 0.840 87 D CB -0.249 40.509 40.800 -0.069 0.000 0.947 87 D HN 0.561 nan 8.370 nan 0.000 0.452 88 K N 0.668 121.033 120.400 -0.057 0.000 2.031 88 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 88 K C 2.408 178.993 176.600 -0.025 0.000 1.049 88 K CA 0.594 56.864 56.287 -0.029 0.000 0.939 88 K CB -0.282 32.204 32.500 -0.022 0.000 0.717 88 K HN -0.110 nan 8.250 nan 0.000 0.438 89 S N 1.085 116.750 115.700 -0.058 0.000 2.374 89 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 89 S C 1.994 176.586 174.600 -0.014 0.000 1.037 89 S CA 1.343 59.514 58.200 -0.048 0.000 1.024 89 S CB -0.091 63.056 63.200 -0.089 0.000 0.861 89 S HN 0.247 nan 8.310 nan 0.000 0.456 90 R N 0.551 121.042 120.500 -0.015 0.000 2.075 90 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 90 R C 2.539 178.894 176.300 0.092 0.000 1.126 90 R CA 1.381 57.499 56.100 0.030 0.000 0.963 90 R CB -0.246 30.066 30.300 0.020 0.000 0.858 90 R HN 0.344 nan 8.270 nan 0.000 0.435 91 K N 0.779 121.219 120.400 0.068 0.000 2.025 91 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 91 K C 2.002 178.666 176.600 0.107 0.000 1.049 91 K CA 1.144 57.482 56.287 0.086 0.000 0.933 91 K CB -0.166 32.352 32.500 0.030 0.000 0.714 91 K HN 0.026 nan 8.250 nan 0.000 0.438 92 V N 1.142 121.098 119.914 0.070 0.000 2.594 92 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 92 V C 1.986 178.141 176.094 0.103 0.000 1.069 92 V CA 2.012 64.356 62.300 0.073 0.000 1.082 92 V CB -0.375 31.476 31.823 0.047 0.000 0.680 92 V HN 0.480 nan 8.190 nan 0.000 0.469 93 A N -2.296 120.581 122.820 0.096 0.000 2.168 93 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 93 A C 1.821 179.462 177.584 0.095 0.000 1.152 93 A CA 1.618 53.705 52.037 0.083 0.000 0.716 93 A CB -0.554 18.475 19.000 0.049 0.000 0.794 93 A HN 0.806 nan 8.150 nan 0.000 0.465 94 H N -1.145 117.962 119.070 0.063 0.000 2.320 94 H HA -0.018 4.538 4.556 -0.000 0.000 0.318 94 H C 2.702 178.049 175.328 0.031 0.000 1.098 94 H CA 1.356 57.422 56.048 0.030 0.000 1.569 94 H CB 0.213 29.980 29.762 0.008 0.000 1.506 94 H HN 0.488 nan 8.280 nan 0.000 0.632 95 T N -0.976 113.693 114.554 0.191 0.000 2.685 95 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 95 T C 1.996 176.734 174.700 0.062 0.000 1.034 95 T CA 1.726 63.876 62.100 0.083 0.000 1.149 95 T CB -0.671 68.225 68.868 0.046 0.000 0.860 95 T HN 0.351 nan 8.240 nan 0.000 0.449 96 S N -1.532 114.224 115.700 0.093 0.000 2.577 96 S HA 0.313 4.783 4.470 -0.000 0.000 0.219 96 S C 0.964 175.655 174.600 0.151 0.000 0.962 96 S CA -0.523 57.728 58.200 0.085 0.000 0.921 96 S CB -0.282 62.971 63.200 0.088 0.000 0.789 96 S HN 0.667 nan 8.310 nan 0.000 0.497 97 Y N 1.012 121.349 120.300 0.061 0.000 3.261 97 Y HA 0.349 4.899 4.550 -0.000 0.000 0.157 97 Y C 1.768 177.722 175.900 0.091 0.000 0.889 97 Y CA 0.122 58.305 58.100 0.138 0.000 1.869 97 Y CB -0.317 38.212 38.460 0.115 0.000 1.379 97 Y HN 0.039 nan 8.280 nan 0.000 0.306 98 K N 0.837 121.403 120.400 0.278 0.000 2.089 98 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 98 K C 1.589 178.197 176.600 0.013 0.000 1.048 98 K CA 2.202 58.502 56.287 0.022 0.000 0.926 98 K CB -0.136 32.081 32.500 -0.472 0.000 0.714 98 K HN 0.313 nan 8.250 nan 0.000 0.448 99 R N -0.198 120.329 120.500 0.046 0.000 2.307 99 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 99 R C 1.894 178.129 176.300 -0.108 0.000 1.000 99 R CA 0.598 56.698 56.100 0.000 0.000 1.023 99 R CB 0.101 30.415 30.300 0.023 0.000 0.908 99 R HN 0.303 nan 8.270 nan 0.000 0.473 100 I N -1.694 118.746 120.570 -0.217 0.000 3.339 100 I HA -0.051 4.119 4.170 -0.000 0.000 0.285 100 I C 0.869 176.601 176.117 -0.642 0.000 1.201 100 I CA 0.662 61.667 61.300 -0.492 0.000 1.434 100 I CB 0.362 37.911 38.000 -0.752 0.000 1.152 100 I HN 0.069 nan 8.210 nan 0.000 0.443 101 Y N 0.115 120.317 120.300 -0.162 0.000 2.462 101 Y HA 0.347 4.897 4.550 -0.000 0.000 0.253 101 Y C 1.910 177.786 175.900 -0.040 0.000 1.095 101 Y CA 0.368 58.391 58.100 -0.128 0.000 1.283 101 Y CB 0.488 38.818 38.460 -0.217 0.000 1.138 101 Y HN 0.192 nan 8.280 nan 0.000 0.522 102 G N 0.077 108.926 108.800 0.081 0.000 2.268 102 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.240 102 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.240 102 G C 0.460 175.377 174.900 0.028 0.000 1.010 102 G CA 0.463 45.589 45.100 0.043 0.000 0.618 102 G HN 0.393 nan 8.290 nan 0.000 0.516 103 E N -0.294 119.962 120.200 0.092 0.000 2.450 103 E HA 0.679 5.029 4.350 -0.000 0.000 0.248 103 E C -0.808 175.788 176.600 -0.007 0.000 0.930 103 E CA -1.183 55.265 56.400 0.081 0.000 0.854 103 E CB 0.946 30.750 29.700 0.173 0.000 1.355 103 E HN 0.298 nan 8.360 nan 0.000 0.402 104 Y N 0.208 120.519 120.300 0.017 0.000 2.419 104 Y HA 0.367 4.917 4.550 -0.000 0.000 0.328 104 Y C -1.801 173.896 175.900 -0.338 0.000 1.162 104 Y CA -2.044 55.983 58.100 -0.122 0.000 1.174 104 Y CB 1.187 39.574 38.460 -0.120 0.000 1.228 104 Y HN 0.332 nan 8.280 nan 0.000 0.473 105 P HA 0.144 nan 4.420 nan 0.000 0.278 105 P C -2.660 174.403 177.300 -0.396 0.000 1.238 105 P CA -1.465 61.070 63.100 -0.941 0.000 0.794 105 P CB 0.788 31.885 31.700 -1.005 0.000 0.955 106 P HA 0.010 nan 4.420 nan 0.000 0.273 106 P C 0.958 178.194 177.300 -0.106 0.000 1.250 106 P CA -0.001 63.001 63.100 -0.163 0.000 0.793 106 P CB 0.124 31.753 31.700 -0.119 0.000 1.011 107 T N 0.677 115.215 114.554 -0.026 0.000 2.529 107 T HA -0.225 4.125 4.350 -0.000 0.000 0.261 107 T C 1.611 176.312 174.700 0.001 0.000 1.110 107 T CA 1.518 63.654 62.100 0.061 0.000 1.192 107 T CB -0.922 68.076 68.868 0.216 0.000 0.864 107 T HN 0.442 nan 8.240 nan 0.000 0.407 108 K N 0.819 121.232 120.400 0.022 0.000 2.081 108 K HA -0.195 4.125 4.320 -0.000 0.000 0.222 108 K C 2.285 178.773 176.600 -0.187 0.000 1.055 108 K CA 1.644 57.818 56.287 -0.188 0.000 0.954 108 K CB -0.677 31.788 32.500 -0.059 0.000 0.732 108 K HN 0.158 nan 8.250 nan 0.000 0.458 109 L N 0.516 121.686 121.223 -0.087 0.000 2.027 109 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 109 L C 2.506 179.360 176.870 -0.025 0.000 1.074 109 L CA 1.181 56.001 54.840 -0.035 0.000 0.745 109 L CB -1.098 40.965 42.059 0.006 0.000 0.898 109 L HN 0.256 nan 8.230 nan 0.000 0.433 110 L N -0.276 120.911 121.223 -0.060 0.000 2.043 110 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 110 L C 2.537 179.404 176.870 -0.005 0.000 1.075 110 L CA 1.585 56.406 54.840 -0.031 0.000 0.752 110 L CB -0.800 41.233 42.059 -0.043 0.000 0.891 110 L HN -0.035 nan 8.230 nan 0.000 0.432 111 V N -0.316 119.577 119.914 -0.036 0.000 2.233 111 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 111 V C 2.843 179.010 176.094 0.120 0.000 1.050 111 V CA 2.065 64.362 62.300 -0.004 0.000 1.010 111 V CB -1.248 30.431 31.823 -0.240 0.000 0.637 111 V HN 0.771 nan 8.190 nan 0.000 0.444 112 S N -0.302 115.505 115.700 0.179 0.000 2.392 112 S HA -0.307 4.163 4.470 -0.000 0.000 0.232 112 S C 1.908 176.551 174.600 0.071 0.000 1.041 112 S CA 1.966 60.330 58.200 0.273 0.000 1.026 112 S CB -0.501 62.822 63.200 0.205 0.000 0.845 112 S HN 0.603 nan 8.310 nan 0.000 0.465 113 E N 0.731 120.963 120.200 0.053 0.000 2.150 113 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 113 E C 2.295 178.903 176.600 0.014 0.000 0.985 113 E CA 1.075 57.495 56.400 0.035 0.000 0.814 113 E CB -0.579 29.150 29.700 0.050 0.000 0.752 113 E HN 0.558 nan 8.360 nan 0.000 0.466 114 V N 1.182 121.104 119.914 0.013 0.000 2.379 114 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 114 V C 2.436 178.514 176.094 -0.026 0.000 1.044 114 V CA 1.552 63.847 62.300 -0.009 0.000 1.036 114 V CB -0.894 30.929 31.823 -0.000 0.000 0.664 114 V HN 0.213 nan 8.190 nan 0.000 0.453 115 A N 0.550 123.346 122.820 -0.040 0.000 1.908 115 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 115 A C 2.344 179.859 177.584 -0.114 0.000 1.181 115 A CA 2.356 54.309 52.037 -0.141 0.000 0.627 115 A CB -0.591 18.168 19.000 -0.402 0.000 0.818 115 A HN 0.580 nan 8.150 nan 0.000 0.445 116 K N -0.045 120.310 120.400 -0.076 0.000 2.113 116 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 116 K C 1.735 178.325 176.600 -0.017 0.000 1.047 116 K CA 1.997 58.256 56.287 -0.046 0.000 0.928 116 K CB -0.379 32.111 32.500 -0.017 0.000 0.716 116 K HN 0.543 nan 8.250 nan 0.000 0.446 117 I N 0.543 121.113 120.570 -0.000 0.000 2.333 117 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 117 I C 2.603 178.773 176.117 0.088 0.000 1.106 117 I CA 0.552 61.877 61.300 0.040 0.000 1.411 117 I CB -0.235 37.785 38.000 0.033 0.000 1.082 117 I HN 0.166 nan 8.210 nan 0.000 0.420 118 M N 0.316 119.949 119.600 0.055 0.000 2.202 118 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 118 M C 2.323 178.671 176.300 0.080 0.000 1.063 118 M CA 1.677 57.043 55.300 0.110 0.000 1.097 118 M CB -0.790 31.826 32.600 0.028 0.000 1.382 118 M HN 0.320 nan 8.290 nan 0.000 0.413 119 Q N 0.974 120.779 119.800 0.010 0.000 1.917 119 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 119 Q C 1.661 177.663 176.000 0.003 0.000 0.988 119 Q CA 1.883 57.676 55.803 -0.016 0.000 0.851 119 Q CB -0.544 28.166 28.738 -0.046 0.000 0.916 119 Q HN 0.534 nan 8.270 nan 0.000 0.424 120 E N 0.221 120.427 120.200 0.010 0.000 2.257 120 E HA -0.324 4.026 4.350 -0.000 0.000 0.229 120 E C 1.711 178.308 176.600 -0.004 0.000 1.089 120 E CA 1.818 58.223 56.400 0.007 0.000 0.947 120 E CB -0.427 29.286 29.700 0.022 0.000 0.808 120 E HN 0.494 nan 8.360 nan 0.000 0.471 121 A N 0.423 123.246 122.820 0.006 0.000 2.084 121 A HA -0.223 4.096 4.320 -0.000 0.000 0.221 121 A C 2.149 179.700 177.584 -0.056 0.000 1.161 121 A CA 2.043 54.048 52.037 -0.052 0.000 0.653 121 A CB -0.562 18.381 19.000 -0.094 0.000 0.802 121 A HN 0.256 nan 8.150 nan 0.000 0.457 122 T N -1.012 113.522 114.554 -0.033 0.000 3.139 122 T HA 0.033 4.383 4.350 -0.000 0.000 0.226 122 T C 1.018 175.689 174.700 -0.049 0.000 1.010 122 T CA 0.812 62.886 62.100 -0.043 0.000 1.487 122 T CB -0.348 68.497 68.868 -0.039 0.000 1.204 122 T HN 0.438 nan 8.240 nan 0.000 0.437 123 Q N 2.378 122.151 119.800 -0.045 0.000 2.493 123 Q HA 0.194 4.534 4.340 -0.000 0.000 0.252 123 Q C -0.813 175.168 176.000 -0.033 0.000 1.343 123 Q CA 0.069 55.848 55.803 -0.041 0.000 0.894 123 Q CB -0.850 27.870 28.738 -0.031 0.000 1.600 123 Q HN 0.438 nan 8.270 nan 0.000 0.533 124 S N 1.738 117.416 115.700 -0.037 0.000 2.815 124 S HA 0.357 4.827 4.470 -0.000 0.000 0.307 124 S C -0.504 174.073 174.600 -0.037 0.000 0.710 124 S CA -0.400 57.781 58.200 -0.032 0.000 0.706 124 S CB -0.673 62.508 63.200 -0.031 0.000 0.933 124 S HN 0.765 nan 8.310 nan 0.000 0.561 125 G N 1.558 110.340 108.800 -0.030 0.000 2.420 125 G HA2 0.588 4.548 3.960 -0.000 0.000 0.284 125 G HA3 0.588 4.548 3.960 -0.000 0.000 0.284 125 G C 1.150 176.032 174.900 -0.030 0.000 1.177 125 G CA 0.099 45.181 45.100 -0.029 0.000 0.841 125 G HN 2.158 nan 8.290 nan 0.000 0.527 126 G N -1.025 107.755 108.800 -0.033 0.000 2.179 126 G HA2 0.065 4.024 3.960 -0.000 0.000 0.220 126 G HA3 0.065 4.024 3.960 -0.000 0.000 0.220 126 G C 0.120 174.992 174.900 -0.047 0.000 0.990 126 G CA 0.566 45.645 45.100 -0.034 0.000 0.646 126 G HN 2.137 nan 8.290 nan 0.000 0.517 127 V N -1.386 118.494 119.914 -0.057 0.000 2.610 127 V HA 0.811 4.930 4.120 -0.000 0.000 0.298 127 V C -0.186 175.850 176.094 -0.097 0.000 1.067 127 V CA -0.911 61.338 62.300 -0.085 0.000 0.894 127 V CB 1.094 32.861 31.823 -0.093 0.000 1.015 127 V HN 0.906 nan 8.190 nan 0.000 0.432 128 R N 4.120 124.552 120.500 -0.114 0.000 2.390 128 R HA 0.784 5.124 4.340 -0.000 0.000 0.291 128 R C -2.621 173.572 176.300 -0.180 0.000 1.070 128 R CA -1.099 54.936 56.100 -0.108 0.000 1.014 128 R CB -0.271 29.980 30.300 -0.083 0.000 1.007 128 R HN 0.501 nan 8.270 nan 0.000 0.466 129 P HA 0.016 nan 4.420 nan 0.000 0.274 129 P C -0.847 176.356 177.300 -0.162 0.000 1.264 129 P CA -0.235 62.788 63.100 -0.128 0.000 0.795 129 P CB 0.328 32.021 31.700 -0.011 0.000 1.064 130 F N -0.796 119.163 119.950 0.015 0.000 2.412 130 F HA 0.348 4.875 4.527 -0.000 0.000 0.348 130 F C 1.662 177.485 175.800 0.038 0.000 1.102 130 F CA 0.107 58.120 58.000 0.022 0.000 1.196 130 F CB 0.498 39.511 39.000 0.021 0.000 1.144 130 F HN 0.253 nan 8.300 nan 0.000 0.541 131 G N 2.758 111.703 108.800 0.241 0.000 3.709 131 G HA2 0.428 4.388 3.960 -0.000 0.000 0.272 131 G HA3 0.428 4.388 3.960 -0.000 0.000 0.272 131 G C -0.905 174.098 174.900 0.172 0.000 1.259 131 G CA -0.087 45.114 45.100 0.168 0.000 1.512 131 G HN 0.538 nan 8.290 nan 0.000 0.625 132 V N -3.231 116.797 119.914 0.190 0.000 2.932 132 V HA 0.834 4.954 4.120 -0.000 0.000 0.307 132 V C -0.735 175.452 176.094 0.156 0.000 1.147 132 V CA -1.117 61.284 62.300 0.168 0.000 0.951 132 V CB 1.679 33.578 31.823 0.127 0.000 1.031 132 V HN 0.060 nan 8.190 nan 0.000 0.426 133 S N 4.094 119.890 115.700 0.159 0.000 2.454 133 S HA 0.799 5.269 4.470 -0.000 0.000 0.306 133 S C -0.814 173.878 174.600 0.154 0.000 1.100 133 S CA -0.678 57.613 58.200 0.152 0.000 1.087 133 S CB 1.078 64.362 63.200 0.140 0.000 1.019 133 S HN 0.790 nan 8.310 nan 0.000 0.480 134 L N 4.876 126.198 121.223 0.164 0.000 2.325 134 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 134 L C -0.743 176.222 176.870 0.158 0.000 1.023 134 L CA -0.652 54.291 54.840 0.172 0.000 0.811 134 L CB 1.604 43.774 42.059 0.185 0.000 1.249 134 L HN 0.645 nan 8.230 nan 0.000 0.431 135 L N 5.138 126.434 121.223 0.122 0.000 2.295 135 L HA 0.491 4.830 4.340 -0.000 0.000 0.281 135 L C -0.414 176.542 176.870 0.143 0.000 1.018 135 L CA -0.315 54.586 54.840 0.102 0.000 0.841 135 L CB 1.523 43.584 42.059 0.004 0.000 1.218 135 L HN 0.453 nan 8.230 nan 0.000 0.424 136 I N 3.107 123.798 120.570 0.200 0.000 2.354 136 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 136 I C 0.189 176.440 176.117 0.224 0.000 0.989 136 I CA -0.353 61.072 61.300 0.207 0.000 1.188 136 I CB 1.849 39.978 38.000 0.215 0.000 1.342 136 I HN 0.544 nan 8.210 nan 0.000 0.457 137 A N 4.553 127.487 122.820 0.191 0.000 2.355 137 A HA 0.977 5.296 4.320 -0.000 0.000 0.317 137 A C -0.152 177.561 177.584 0.215 0.000 1.094 137 A CA -0.387 51.763 52.037 0.190 0.000 0.764 137 A CB 1.637 20.735 19.000 0.163 0.000 1.230 137 A HN 0.882 nan 8.150 nan 0.000 0.448 138 G N 0.207 109.150 108.800 0.238 0.000 2.619 138 G HA2 0.614 4.574 3.960 -0.000 0.000 0.305 138 G HA3 0.614 4.574 3.960 -0.000 0.000 0.305 138 G C -1.502 173.568 174.900 0.284 0.000 1.330 138 G CA -0.268 44.976 45.100 0.240 0.000 0.789 138 G HN 1.182 nan 8.290 nan 0.000 0.487 139 H N -0.093 119.005 119.070 0.045 0.000 3.042 139 H HA 0.538 5.094 4.556 -0.000 0.000 0.346 139 H C -2.004 173.258 175.328 -0.111 0.000 1.294 139 H CA -0.247 55.720 56.048 -0.135 0.000 1.141 139 H CB 2.735 32.252 29.762 -0.409 0.000 1.872 139 H HN 0.790 nan 8.280 nan 0.000 0.541 140 D N 2.047 121.796 120.400 -1.086 0.000 2.706 140 D HA -0.015 4.625 4.640 -0.000 0.000 0.225 140 D C 0.317 176.194 176.300 -0.706 0.000 1.241 140 D CA -0.551 53.050 54.000 -0.666 0.000 0.784 140 D CB 1.696 42.345 40.800 -0.252 0.000 1.521 140 D HN 0.717 nan 8.370 nan 0.000 0.461 141 E N 0.701 120.710 120.200 -0.319 0.000 2.208 141 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 141 E C 0.460 176.949 176.600 -0.184 0.000 1.014 141 E CA 1.678 57.976 56.400 -0.170 0.000 0.819 141 E CB -0.019 29.668 29.700 -0.021 0.000 0.735 141 E HN 0.467 nan 8.360 nan 0.000 0.469 142 F N -0.253 119.603 119.950 -0.158 0.000 2.582 142 F HA 0.150 4.677 4.527 -0.000 0.000 0.290 142 F C 1.948 177.700 175.800 -0.080 0.000 1.115 142 F CA 0.265 58.209 58.000 -0.092 0.000 1.445 142 F CB 0.225 39.186 39.000 -0.065 0.000 1.126 142 F HN -0.032 nan 8.300 nan 0.000 0.574 143 N N -0.269 118.462 118.700 0.051 0.000 2.236 143 N HA 0.201 4.941 4.740 -0.000 0.000 0.196 143 N C 1.243 176.750 175.510 -0.004 0.000 1.114 143 N CA 0.912 53.980 53.050 0.030 0.000 0.859 143 N CB 0.653 39.161 38.487 0.034 0.000 0.982 143 N HN 0.312 nan 8.380 nan 0.000 0.493 144 G N 1.539 110.285 108.800 -0.090 0.000 2.539 144 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 144 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 144 G C -0.516 174.405 174.900 0.035 0.000 1.233 144 G CA -0.472 44.621 45.100 -0.012 0.000 0.936 144 G HN 0.154 nan 8.290 nan 0.000 0.571 145 F N 1.570 121.694 119.950 0.290 0.000 2.429 145 F HA 0.588 5.115 4.527 -0.000 0.000 0.348 145 F C 1.140 176.994 175.800 0.090 0.000 1.109 145 F CA 0.553 58.672 58.000 0.199 0.000 1.232 145 F CB 1.714 40.783 39.000 0.115 0.000 1.157 145 F HN 0.447 nan 8.300 nan 0.000 0.564 146 S N 2.907 118.763 115.700 0.260 0.000 2.569 146 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 146 S C -1.776 172.815 174.600 -0.015 0.000 1.111 146 S CA -0.608 57.613 58.200 0.034 0.000 0.887 146 S CB 2.172 65.384 63.200 0.021 0.000 1.095 146 S HN 0.423 nan 8.310 nan 0.000 0.476 147 L N 2.630 123.701 121.223 -0.253 0.000 2.410 147 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 147 L C -2.121 174.566 176.870 -0.305 0.000 0.983 147 L CA -0.308 54.456 54.840 -0.127 0.000 0.822 147 L CB 1.054 43.108 42.059 -0.008 0.000 1.285 147 L HN 0.787 nan 8.230 nan 0.000 0.409 148 Y N 2.767 123.191 120.300 0.206 0.000 2.504 148 Y HA 0.513 5.063 4.550 -0.000 0.000 0.344 148 Y C -0.586 175.490 175.900 0.294 0.000 1.023 148 Y CA -0.694 57.560 58.100 0.256 0.000 1.020 148 Y CB 2.272 40.812 38.460 0.133 0.000 1.282 148 Y HN 0.577 nan 8.280 nan 0.000 0.454 149 Q N 2.321 122.520 119.800 0.665 0.000 2.309 149 Q HA 0.799 5.138 4.340 -0.000 0.000 0.264 149 Q C -1.952 174.362 176.000 0.522 0.000 1.008 149 Q CA -0.963 55.160 55.803 0.534 0.000 0.853 149 Q CB 2.057 31.213 28.738 0.697 0.000 1.314 149 Q HN 0.572 nan 8.270 nan 0.000 0.448 150 V N 2.779 122.911 119.914 0.363 0.000 2.462 150 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 150 V C -1.041 175.181 176.094 0.213 0.000 1.020 150 V CA -1.063 61.402 62.300 0.274 0.000 0.857 150 V CB 1.386 33.327 31.823 0.196 0.000 1.013 150 V HN 0.774 nan 8.190 nan 0.000 0.431 151 D N 5.464 125.988 120.400 0.208 0.000 2.294 151 D HA 0.358 4.998 4.640 -0.000 0.000 0.250 151 D C -1.816 174.551 176.300 0.112 0.000 1.058 151 D CA -2.012 52.094 54.000 0.176 0.000 0.950 151 D CB 1.807 42.733 40.800 0.211 0.000 1.158 151 D HN 0.173 nan 8.370 nan 0.000 0.453 152 P HA -0.126 nan 4.420 nan 0.000 0.223 152 P C 0.975 178.324 177.300 0.081 0.000 1.144 152 P CA 1.161 64.340 63.100 0.133 0.000 0.783 152 P CB 0.099 31.886 31.700 0.145 0.000 0.771 153 S N -2.448 113.284 115.700 0.053 0.000 2.660 153 S HA 0.231 4.701 4.470 -0.000 0.000 0.223 153 S C 1.773 176.352 174.600 -0.034 0.000 0.963 153 S CA 0.518 58.725 58.200 0.011 0.000 0.932 153 S CB -1.178 62.035 63.200 0.021 0.000 0.775 153 S HN 0.305 nan 8.310 nan 0.000 0.531 154 G N 1.815 110.592 108.800 -0.038 0.000 2.900 154 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.223 154 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.223 154 G C 0.550 175.298 174.900 -0.254 0.000 1.293 154 G CA 0.353 45.379 45.100 -0.123 0.000 0.792 154 G HN 1.607 nan 8.290 nan 0.000 0.527 155 S N 1.404 116.955 115.700 -0.247 0.000 2.537 155 S HA 0.416 4.885 4.470 -0.000 0.000 0.280 155 S C 0.010 174.421 174.600 -0.315 0.000 1.335 155 S CA 1.144 59.126 58.200 -0.364 0.000 1.025 155 S CB 0.522 63.556 63.200 -0.277 0.000 0.836 155 S HN 2.151 nan 8.310 nan 0.000 0.523 156 Y N -2.094 117.915 120.300 -0.486 0.000 2.624 156 Y HA 0.823 5.373 4.550 -0.000 0.000 0.334 156 Y C -1.600 173.949 175.900 -0.585 0.000 1.155 156 Y CA -3.082 54.792 58.100 -0.377 0.000 1.046 156 Y CB -0.160 38.232 38.460 -0.114 0.000 1.316 156 Y HN 0.611 nan 8.280 nan 0.000 0.457 157 F N 0.812 120.966 119.950 0.339 0.000 2.613 157 F HA 0.836 5.362 4.527 -0.000 0.000 0.314 157 F C -2.887 173.044 175.800 0.217 0.000 1.075 157 F CA -2.629 55.448 58.000 0.128 0.000 0.945 157 F CB 2.304 41.239 39.000 -0.108 0.000 1.310 157 F HN 0.207 nan 8.300 nan 0.000 0.467 158 P HA 0.254 nan 4.420 nan 0.000 0.300 158 P C -1.610 175.578 177.300 -0.187 0.000 1.356 158 P CA -0.217 62.855 63.100 -0.047 0.000 0.823 158 P CB 0.801 32.475 31.700 -0.043 0.000 0.934 159 W N 2.655 123.867 121.300 -0.147 0.000 2.594 159 W HA 0.461 5.121 4.660 -0.000 0.000 0.365 159 W C 1.622 178.005 176.519 -0.227 0.000 1.196 159 W CA -0.476 56.774 57.345 -0.158 0.000 1.258 159 W CB 1.326 30.712 29.460 -0.122 0.000 1.405 159 W HN 0.239 nan 8.180 nan 0.000 0.640 160 K N 0.824 121.223 120.400 -0.001 0.000 2.313 160 K HA 0.540 4.860 4.320 -0.000 0.000 0.197 160 K C -0.056 176.399 176.600 -0.241 0.000 1.061 160 K CA 0.499 56.609 56.287 -0.295 0.000 0.980 160 K CB 0.816 32.826 32.500 -0.816 0.000 0.888 160 K HN 0.371 nan 8.250 nan 0.000 0.502 161 A N 0.466 123.217 122.820 -0.114 0.000 2.571 161 A HA 0.474 4.794 4.320 -0.000 0.000 0.296 161 A C -0.852 176.624 177.584 -0.180 0.000 1.005 161 A CA -0.418 51.539 52.037 -0.134 0.000 0.682 161 A CB 1.367 20.268 19.000 -0.165 0.000 1.292 161 A HN -0.026 nan 8.150 nan 0.000 0.420 162 T N -1.047 113.301 114.554 -0.344 0.000 2.648 162 T HA 0.835 5.185 4.350 -0.000 0.000 0.300 162 T C -1.443 173.004 174.700 -0.421 0.000 1.751 162 T CA 0.715 62.494 62.100 -0.535 0.000 0.959 162 T CB 0.795 68.815 68.868 -1.413 0.000 1.888 162 T HN 2.627 nan 8.240 nan 0.000 0.480 163 A N 0.882 123.463 122.820 -0.400 0.000 2.556 163 A HA 0.938 5.258 4.320 -0.000 0.000 0.294 163 A C -1.266 176.173 177.584 -0.242 0.000 1.091 163 A CA -0.724 51.157 52.037 -0.259 0.000 0.704 163 A CB 1.164 20.072 19.000 -0.152 0.000 1.300 163 A HN 1.371 nan 8.150 nan 0.000 0.406 164 I N -1.984 118.483 120.570 -0.171 0.000 2.827 164 I HA 0.911 5.080 4.170 -0.000 0.000 0.298 164 I C 0.117 176.182 176.117 -0.085 0.000 1.235 164 I CA -0.255 60.976 61.300 -0.114 0.000 1.021 164 I CB 2.017 39.961 38.000 -0.093 0.000 1.259 164 I HN 1.982 nan 8.210 nan 0.000 0.427 165 G N 3.710 112.480 108.800 -0.050 0.000 2.373 165 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.634 165 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.634 165 G C -0.066 174.815 174.900 -0.032 0.000 1.267 165 G CA -0.144 44.931 45.100 -0.041 0.000 1.008 165 G HN 0.897 nan 8.290 nan 0.000 0.497 166 K N -0.085 120.298 120.400 -0.028 0.000 2.013 166 K HA -0.144 4.176 4.320 -0.000 0.000 0.225 166 K C 2.171 178.756 176.600 -0.024 0.000 1.056 166 K CA 2.025 58.300 56.287 -0.020 0.000 0.971 166 K CB -0.600 31.887 32.500 -0.022 0.000 0.731 166 K HN 0.943 nan 8.250 nan 0.000 0.450 167 G N 0.183 108.963 108.800 -0.035 0.000 3.471 167 G HA2 0.025 3.985 3.960 -0.000 0.000 0.254 167 G HA3 0.025 3.985 3.960 -0.000 0.000 0.254 167 G C 0.831 175.709 174.900 -0.037 0.000 1.199 167 G CA 0.199 45.278 45.100 -0.034 0.000 1.683 167 G HN 0.340 nan 8.290 nan 0.000 0.625 168 S N -0.856 114.823 115.700 -0.034 0.000 2.412 168 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 168 S C 2.205 176.794 174.600 -0.019 0.000 1.048 168 S CA 0.761 58.937 58.200 -0.041 0.000 0.954 168 S CB -0.190 62.978 63.200 -0.053 0.000 0.840 168 S HN 0.078 nan 8.310 nan 0.000 0.503 169 V N 3.051 122.961 119.914 -0.007 0.000 2.250 169 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 169 V C 3.096 179.198 176.094 0.015 0.000 1.065 169 V CA 2.181 64.485 62.300 0.007 0.000 1.039 169 V CB -1.532 30.296 31.823 0.008 0.000 0.647 169 V HN 0.690 nan 8.190 nan 0.000 0.446 170 A N -0.387 122.439 122.820 0.010 0.000 1.825 170 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 170 A C 2.469 180.080 177.584 0.045 0.000 1.206 170 A CA 2.260 54.309 52.037 0.020 0.000 0.609 170 A CB -1.263 17.735 19.000 -0.004 0.000 0.851 170 A HN 0.631 nan 8.150 nan 0.000 0.445 171 A N -0.115 122.719 122.820 0.023 0.000 1.884 171 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 171 A C 2.066 179.700 177.584 0.083 0.000 1.197 171 A CA 2.273 54.342 52.037 0.053 0.000 0.637 171 A CB -0.731 18.270 19.000 0.000 0.000 0.827 171 A HN 0.564 nan 8.150 nan 0.000 0.450 172 K N -0.951 119.465 120.400 0.026 0.000 2.286 172 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 172 K C 1.921 178.552 176.600 0.052 0.000 1.045 172 K CA 1.739 58.036 56.287 0.017 0.000 0.935 172 K CB -0.343 32.157 32.500 0.001 0.000 0.737 172 K HN 0.764 nan 8.250 nan 0.000 0.460 173 T N -0.255 114.345 114.554 0.076 0.000 2.939 173 T HA -0.054 4.296 4.350 -0.000 0.000 0.254 173 T C 1.532 176.300 174.700 0.114 0.000 1.041 173 T CA 0.297 62.446 62.100 0.081 0.000 1.142 173 T CB -0.411 68.503 68.868 0.077 0.000 0.874 173 T HN 0.117 nan 8.240 nan 0.000 0.452 174 F N 2.300 122.249 119.950 -0.001 0.000 2.126 174 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 174 F C 1.911 177.720 175.800 0.014 0.000 1.096 174 F CA 0.964 58.964 58.000 0.001 0.000 1.255 174 F CB -0.554 38.439 39.000 -0.012 0.000 0.997 174 F HN 0.006 nan 8.300 nan 0.000 0.479 175 L N -0.107 121.173 121.223 0.096 0.000 2.046 175 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 175 L C 2.479 179.349 176.870 -0.001 0.000 1.077 175 L CA 1.814 56.664 54.840 0.018 0.000 0.747 175 L CB -0.865 41.224 42.059 0.051 0.000 0.896 175 L HN 0.216 nan 8.230 nan 0.000 0.432 176 E N 0.378 120.585 120.200 0.012 0.000 2.097 176 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 176 E C 2.104 178.716 176.600 0.019 0.000 1.000 176 E CA 1.446 57.862 56.400 0.027 0.000 0.804 176 E CB 0.209 29.926 29.700 0.028 0.000 0.740 176 E HN 0.184 nan 8.360 nan 0.000 0.454 177 K N 0.396 120.762 120.400 -0.056 0.000 2.001 177 K HA -0.030 4.289 4.320 -0.000 0.000 0.208 177 K C 1.566 178.104 176.600 -0.104 0.000 1.048 177 K CA 1.157 57.388 56.287 -0.092 0.000 0.932 177 K CB 0.039 32.437 32.500 -0.169 0.000 0.715 177 K HN 0.015 nan 8.250 nan 0.000 0.437 178 R N -0.775 119.605 120.500 -0.200 0.000 2.535 178 R HA -0.010 4.330 4.340 -0.000 0.000 0.233 178 R C -0.441 175.865 176.300 0.010 0.000 1.202 178 R CA 0.073 56.073 56.100 -0.166 0.000 1.205 178 R CB -0.634 29.465 30.300 -0.335 0.000 1.153 178 R HN 0.169 nan 8.270 nan 0.000 0.512 179 W N 1.689 122.928 121.300 -0.102 0.000 2.587 179 W HA 0.251 4.911 4.660 -0.000 0.000 0.324 179 W C -0.489 176.004 176.519 -0.042 0.000 1.040 179 W CA -0.693 56.616 57.345 -0.060 0.000 1.222 179 W CB 1.147 30.585 29.460 -0.037 0.000 1.381 179 W HN 0.130 nan 8.180 nan 0.000 0.483 180 N N 2.194 120.358 118.700 -0.894 0.000 2.357 180 N HA 0.246 4.986 4.740 -0.000 0.000 0.284 180 N C 0.114 174.680 175.510 -1.575 0.000 1.236 180 N CA -0.720 51.832 53.050 -0.830 0.000 0.774 180 N CB 1.837 40.061 38.487 -0.438 0.000 1.534 180 N HN 0.455 nan 8.380 nan 0.000 0.478 181 D N 0.026 119.842 120.400 -0.973 0.000 2.363 181 D HA -0.096 4.543 4.640 -0.000 0.000 0.226 181 D C -0.124 175.958 176.300 -0.362 0.000 1.020 181 D CA 0.622 54.221 54.000 -0.669 0.000 0.892 181 D CB 0.089 40.805 40.800 -0.141 0.000 0.900 181 D HN 0.626 nan 8.370 nan 0.000 0.531 182 E N 0.778 120.763 120.200 -0.357 0.000 2.498 182 E HA 0.083 4.433 4.350 -0.000 0.000 0.203 182 E C 0.631 177.109 176.600 -0.202 0.000 1.013 182 E CA -0.247 56.027 56.400 -0.210 0.000 0.927 182 E CB 0.183 29.789 29.700 -0.157 0.000 1.012 182 E HN 0.302 nan 8.360 nan 0.000 0.482 183 L N 1.355 122.406 121.223 -0.287 0.000 2.499 183 L HA 0.176 4.516 4.340 -0.000 0.000 0.273 183 L C 0.583 177.373 176.870 -0.133 0.000 1.195 183 L CA -0.003 54.712 54.840 -0.208 0.000 0.882 183 L CB -0.240 41.672 42.059 -0.245 0.000 1.133 183 L HN -0.168 nan 8.230 nan 0.000 0.483 184 E N 2.291 122.430 120.200 -0.102 0.000 2.345 184 E HA 0.065 4.415 4.350 -0.000 0.000 0.259 184 E C 0.825 177.376 176.600 -0.081 0.000 1.117 184 E CA -0.630 55.717 56.400 -0.089 0.000 0.913 184 E CB 1.204 30.860 29.700 -0.074 0.000 1.057 184 E HN 0.715 nan 8.360 nan 0.000 0.432 185 L N 2.837 124.002 121.223 -0.098 0.000 1.978 185 L HA -0.246 4.094 4.340 -0.000 0.000 0.218 185 L C 2.014 178.858 176.870 -0.043 0.000 1.075 185 L CA 2.072 56.858 54.840 -0.090 0.000 0.767 185 L CB -0.648 41.337 42.059 -0.122 0.000 0.890 185 L HN 0.578 nan 8.230 nan 0.000 0.434 186 E N -0.214 119.964 120.200 -0.037 0.000 2.160 186 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 186 E C 1.919 178.536 176.600 0.028 0.000 0.991 186 E CA 1.292 57.685 56.400 -0.012 0.000 0.810 186 E CB -0.442 29.240 29.700 -0.030 0.000 0.742 186 E HN 0.634 nan 8.360 nan 0.000 0.466 187 D N 0.653 121.061 120.400 0.012 0.000 2.078 187 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 187 D C 1.906 178.258 176.300 0.087 0.000 0.990 187 D CA 1.596 55.625 54.000 0.050 0.000 0.827 187 D CB -0.342 40.450 40.800 -0.013 0.000 0.975 187 D HN 0.137 nan 8.370 nan 0.000 0.451 188 A N 1.483 124.325 122.820 0.038 0.000 1.849 188 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 188 A C 2.467 180.087 177.584 0.059 0.000 1.202 188 A CA 1.585 53.652 52.037 0.050 0.000 0.629 188 A CB -1.124 17.896 19.000 0.034 0.000 0.834 188 A HN 0.241 nan 8.150 nan 0.000 0.447 189 I N -1.075 119.523 120.570 0.047 0.000 2.147 189 I HA -0.412 3.758 4.170 -0.000 0.000 0.245 189 I C 2.556 178.732 176.117 0.099 0.000 1.059 189 I CA 2.343 63.675 61.300 0.052 0.000 1.320 189 I CB -0.681 37.341 38.000 0.037 0.000 1.021 189 I HN 0.705 nan 8.210 nan 0.000 0.415 190 H N 1.620 120.702 119.070 0.019 0.000 2.253 190 H HA -0.183 4.373 4.556 -0.000 0.000 0.296 190 H C 2.094 177.458 175.328 0.062 0.000 1.067 190 H CA 2.135 58.203 56.048 0.032 0.000 1.245 190 H CB -0.294 29.476 29.762 0.014 0.000 1.364 190 H HN 0.109 nan 8.280 nan 0.000 0.494 191 I N 1.278 121.774 120.570 -0.123 0.000 2.300 191 I HA -0.294 3.876 4.170 -0.000 0.000 0.252 191 I C 2.726 178.849 176.117 0.009 0.000 1.119 191 I CA 1.401 62.630 61.300 -0.119 0.000 1.384 191 I CB -2.103 35.892 38.000 -0.008 0.000 1.062 191 I HN 0.483 nan 8.210 nan 0.000 0.426 192 A N 1.466 124.305 122.820 0.031 0.000 1.851 192 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 192 A C 2.429 180.050 177.584 0.063 0.000 1.195 192 A CA 1.699 53.766 52.037 0.050 0.000 0.622 192 A CB -1.047 17.973 19.000 0.035 0.000 0.831 192 A HN 0.397 nan 8.150 nan 0.000 0.444 193 L N -0.300 120.966 121.223 0.071 0.000 2.021 193 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 193 L C 2.477 179.414 176.870 0.111 0.000 1.074 193 L CA 1.546 56.476 54.840 0.151 0.000 0.760 193 L CB -0.700 41.459 42.059 0.166 0.000 0.889 193 L HN 0.394 nan 8.230 nan 0.000 0.433 194 L N -1.332 119.887 121.223 -0.006 0.000 2.265 194 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 194 L C 2.368 179.133 176.870 -0.175 0.000 1.117 194 L CA 1.107 55.903 54.840 -0.073 0.000 0.782 194 L CB -0.994 41.052 42.059 -0.023 0.000 0.914 194 L HN 0.314 nan 8.230 nan 0.000 0.441 195 T N -0.191 114.351 114.554 -0.020 0.000 2.901 195 T HA -0.036 4.314 4.350 -0.000 0.000 0.252 195 T C 1.804 176.458 174.700 -0.077 0.000 1.035 195 T CA 0.420 62.464 62.100 -0.094 0.000 1.142 195 T CB -0.037 68.920 68.868 0.148 0.000 0.869 195 T HN 0.050 nan 8.240 nan 0.000 0.442 196 L N 1.815 123.064 121.223 0.043 0.000 2.187 196 L HA 0.009 4.349 4.340 -0.000 0.000 0.213 196 L C 2.192 179.233 176.870 0.285 0.000 1.100 196 L CA 1.662 56.569 54.840 0.112 0.000 0.765 196 L CB -0.632 41.502 42.059 0.124 0.000 0.904 196 L HN 0.087 nan 8.230 nan 0.000 0.437 197 K N -0.111 120.413 120.400 0.206 0.000 1.988 197 K HA -0.232 4.088 4.320 -0.000 0.000 0.221 197 K C 1.927 178.506 176.600 -0.034 0.000 1.053 197 K CA 2.129 58.359 56.287 -0.095 0.000 0.959 197 K CB -0.268 32.012 32.500 -0.366 0.000 0.728 197 K HN 0.331 nan 8.250 nan 0.000 0.447 198 E N 0.529 120.641 120.200 -0.147 0.000 2.038 198 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 198 E C 1.995 178.567 176.600 -0.047 0.000 1.000 198 E CA 1.624 57.944 56.400 -0.134 0.000 0.803 198 E CB -0.734 28.833 29.700 -0.221 0.000 0.750 198 E HN 0.317 nan 8.360 nan 0.000 0.448 199 S N 0.817 116.498 115.700 -0.031 0.000 2.693 199 S HA -0.004 4.466 4.470 -0.000 0.000 0.243 199 S C 0.757 175.363 174.600 0.009 0.000 0.973 199 S CA 0.091 58.281 58.200 -0.017 0.000 0.969 199 S CB -0.339 62.843 63.200 -0.031 0.000 0.771 199 S HN -0.025 nan 8.310 nan 0.000 0.542 200 V N 0.673 120.623 119.914 0.060 0.000 2.850 200 V HA 0.370 4.489 4.120 -0.000 0.000 0.315 200 V C 1.042 177.161 176.094 0.042 0.000 1.064 200 V CA -0.680 61.661 62.300 0.068 0.000 0.979 200 V CB 2.046 33.989 31.823 0.200 0.000 1.039 200 V HN 0.220 nan 8.190 nan 0.000 0.452 201 E N 0.736 120.951 120.200 0.025 0.000 2.444 201 E HA 0.201 4.550 4.350 -0.000 0.000 0.209 201 E C 1.452 178.064 176.600 0.019 0.000 0.806 201 E CA 0.731 57.139 56.400 0.014 0.000 1.240 201 E CB 0.953 30.653 29.700 0.000 0.000 1.238 201 E HN 0.888 nan 8.360 nan 0.000 0.591 202 G N 0.905 109.714 108.800 0.016 0.000 2.620 202 G HA2 0.036 3.996 3.960 -0.000 0.000 0.200 202 G HA3 0.036 3.996 3.960 -0.000 0.000 0.200 202 G C 0.768 175.689 174.900 0.035 0.000 1.710 202 G CA 0.116 45.224 45.100 0.013 0.000 0.919 202 G HN 0.023 nan 8.290 nan 0.000 0.455 203 E N -1.713 118.504 120.200 0.029 0.000 2.808 203 E HA 0.599 4.949 4.350 -0.000 0.000 0.213 203 E C -1.010 175.672 176.600 0.137 0.000 0.784 203 E CA -0.810 55.628 56.400 0.063 0.000 1.154 203 E CB 1.189 30.904 29.700 0.024 0.000 1.693 203 E HN 0.168 nan 8.360 nan 0.000 0.422 204 F N -0.120 119.816 119.950 -0.024 0.000 3.080 204 F HA 0.070 4.597 4.527 -0.000 0.000 0.330 204 F C 0.256 176.044 175.800 -0.020 0.000 1.280 204 F CA -0.249 57.735 58.000 -0.026 0.000 0.953 204 F CB 0.218 39.200 39.000 -0.030 0.000 1.521 204 F HN 0.315 nan 8.300 nan 0.000 0.496 205 N N -0.403 118.327 118.700 0.051 0.000 2.332 205 N HA 0.388 5.128 4.740 -0.000 0.000 0.282 205 N C 1.535 177.030 175.510 -0.024 0.000 1.288 205 N CA 0.230 53.301 53.050 0.034 0.000 0.949 205 N CB -0.157 38.343 38.487 0.023 0.000 1.108 205 N HN -0.024 nan 8.380 nan 0.000 0.542 206 G N -0.672 108.120 108.800 -0.012 0.000 2.556 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 206 G C 0.737 175.609 174.900 -0.047 0.000 1.258 206 G CA 0.782 45.865 45.100 -0.028 0.000 0.811 206 G HN 0.760 nan 8.290 nan 0.000 0.557 207 D N 0.725 121.106 120.400 -0.033 0.000 2.393 207 D HA -0.112 4.528 4.640 -0.000 0.000 0.220 207 D C 1.812 178.082 176.300 -0.049 0.000 0.974 207 D CA 1.485 55.465 54.000 -0.032 0.000 0.931 207 D CB -0.314 40.476 40.800 -0.018 0.000 0.889 207 D HN 0.511 nan 8.370 nan 0.000 0.512 208 T N -1.515 112.993 114.554 -0.076 0.000 3.269 208 T HA 0.356 4.706 4.350 -0.000 0.000 0.269 208 T C 0.254 174.849 174.700 -0.175 0.000 0.993 208 T CA -0.496 61.542 62.100 -0.104 0.000 0.909 208 T CB 0.056 68.869 68.868 -0.091 0.000 1.115 208 T HN -0.109 nan 8.240 nan 0.000 0.543 209 I N 1.008 121.479 120.570 -0.165 0.000 2.586 209 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 209 I C -0.899 175.140 176.117 -0.130 0.000 1.147 209 I CA -0.646 60.529 61.300 -0.208 0.000 1.047 209 I CB 2.235 40.072 38.000 -0.272 0.000 1.244 209 I HN 0.201 nan 8.210 nan 0.000 0.429 210 E N 6.202 126.331 120.200 -0.118 0.000 2.109 210 E HA 0.616 4.966 4.350 -0.000 0.000 0.278 210 E C -1.372 175.188 176.600 -0.068 0.000 0.954 210 E CA -0.477 55.879 56.400 -0.073 0.000 0.779 210 E CB 2.621 32.288 29.700 -0.056 0.000 1.093 210 E HN 0.568 nan 8.360 nan 0.000 0.401 211 L N 2.056 123.250 121.223 -0.048 0.000 2.472 211 L HA 0.802 5.142 4.340 -0.000 0.000 0.260 211 L C -1.753 175.092 176.870 -0.042 0.000 0.963 211 L CA -0.345 54.470 54.840 -0.041 0.000 0.829 211 L CB 1.881 43.910 42.059 -0.049 0.000 1.348 211 L HN 0.540 nan 8.230 nan 0.000 0.408 212 A N 3.421 126.221 122.820 -0.034 0.000 2.583 212 A HA 0.956 5.276 4.320 -0.000 0.000 0.289 212 A C -1.455 176.088 177.584 -0.068 0.000 1.151 212 A CA -0.225 51.747 52.037 -0.109 0.000 0.695 212 A CB 1.706 20.632 19.000 -0.123 0.000 1.290 212 A HN 1.245 nan 8.150 nan 0.000 0.419 213 I N -2.582 117.907 120.570 -0.134 0.000 2.984 213 I HA 0.633 4.803 4.170 -0.000 0.000 0.303 213 I C -1.601 174.502 176.117 -0.023 0.000 1.381 213 I CA -0.685 60.589 61.300 -0.042 0.000 0.988 213 I CB 1.607 39.573 38.000 -0.056 0.000 1.307 213 I HN 0.350 nan 8.210 nan 0.000 0.460 214 I N 3.156 123.772 120.570 0.078 0.000 2.297 214 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 214 I C 0.732 176.908 176.117 0.099 0.000 1.033 214 I CA 0.336 61.738 61.300 0.170 0.000 1.253 214 I CB 0.174 38.360 38.000 0.310 0.000 1.396 214 I HN 1.038 nan 8.210 nan 0.000 0.476 215 G N 6.058 114.905 108.800 0.079 0.000 2.543 215 G HA2 0.242 4.202 3.960 -0.000 0.000 0.202 215 G HA3 0.242 4.202 3.960 -0.000 0.000 0.202 215 G C -0.462 174.491 174.900 0.087 0.000 1.897 215 G CA 0.126 45.244 45.100 0.029 0.000 0.726 215 G HN 0.434 nan 8.290 nan 0.000 0.804 216 D N 0.411 120.835 120.400 0.039 0.000 2.552 216 D HA 0.301 4.940 4.640 -0.000 0.000 0.239 216 D C -0.613 175.699 176.300 0.020 0.000 1.139 216 D CA -0.388 53.632 54.000 0.033 0.000 0.914 216 D CB 2.037 42.848 40.800 0.018 0.000 1.461 216 D HN 0.312 nan 8.370 nan 0.000 0.462 217 E N 0.921 121.132 120.200 0.017 0.000 2.708 217 E HA -0.065 4.284 4.350 -0.000 0.000 0.260 217 E C -0.178 176.420 176.600 -0.003 0.000 0.937 217 E CA 0.627 57.033 56.400 0.009 0.000 0.953 217 E CB 0.464 30.166 29.700 0.003 0.000 0.915 217 E HN 0.207 nan 8.360 nan 0.000 0.487 218 N N 4.244 122.941 118.700 -0.006 0.000 3.012 218 N HA 0.096 4.836 4.740 -0.000 0.000 0.270 218 N C -1.917 173.575 175.510 -0.029 0.000 1.469 218 N CA -1.255 51.787 53.050 -0.014 0.000 0.928 218 N CB 1.119 39.602 38.487 -0.007 0.000 1.219 218 N HN 0.327 nan 8.380 nan 0.000 0.492 219 P HA -0.188 nan 4.420 nan 0.000 0.223 219 P C 0.133 177.392 177.300 -0.068 0.000 1.140 219 P CA 1.319 64.378 63.100 -0.068 0.000 0.783 219 P CB 0.404 32.072 31.700 -0.055 0.000 0.759 220 D N 0.333 120.708 120.400 -0.041 0.000 2.107 220 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 220 D C 1.918 178.206 176.300 -0.020 0.000 0.978 220 D CA 0.347 54.330 54.000 -0.027 0.000 0.852 220 D CB -1.344 39.446 40.800 -0.016 0.000 1.008 220 D HN -0.026 nan 8.370 nan 0.000 0.458 221 L N 0.069 121.287 121.223 -0.010 0.000 2.197 221 L HA -0.163 4.176 4.340 -0.000 0.000 0.215 221 L C 1.982 178.866 176.870 0.023 0.000 1.095 221 L CA 1.033 55.880 54.840 0.012 0.000 0.764 221 L CB -0.724 41.347 42.059 0.021 0.000 0.897 221 L HN 0.090 nan 8.230 nan 0.000 0.436 222 L N -0.525 120.689 121.223 -0.015 0.000 1.944 222 L HA -0.107 4.233 4.340 -0.000 0.000 0.218 222 L C 2.120 179.051 176.870 0.102 0.000 1.075 222 L CA 2.367 57.202 54.840 -0.008 0.000 0.767 222 L CB -1.251 40.642 42.059 -0.278 0.000 0.890 222 L HN 0.428 nan 8.230 nan 0.000 0.434 223 G N -3.167 105.670 108.800 0.062 0.000 2.231 223 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 223 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 223 G C 0.078 175.094 174.900 0.193 0.000 0.996 223 G CA 0.013 45.189 45.100 0.126 0.000 0.645 223 G HN 0.485 nan 8.290 nan 0.000 0.498 224 Y N 0.277 120.594 120.300 0.029 0.000 2.605 224 Y HA 0.832 5.382 4.550 -0.000 0.000 0.343 224 Y C -0.190 175.725 175.900 0.026 0.000 1.036 224 Y CA -0.878 57.239 58.100 0.028 0.000 1.065 224 Y CB 1.630 40.109 38.460 0.032 0.000 1.288 224 Y HN 0.705 nan 8.280 nan 0.000 0.481 225 T N -1.366 113.255 114.554 0.112 0.000 3.295 225 T HA 0.595 4.945 4.350 -0.000 0.000 0.331 225 T C -0.041 174.715 174.700 0.094 0.000 1.142 225 T CA -0.230 61.879 62.100 0.016 0.000 1.078 225 T CB 0.774 69.641 68.868 -0.002 0.000 1.150 225 T HN 1.926 nan 8.240 nan 0.000 0.465 226 G N 2.204 111.056 108.800 0.086 0.000 3.578 226 G HA2 0.085 4.045 3.960 -0.000 0.000 0.220 226 G HA3 0.085 4.045 3.960 -0.000 0.000 0.220 226 G C -0.234 174.726 174.900 0.099 0.000 0.933 226 G CA -0.485 44.669 45.100 0.090 0.000 0.847 226 G HN 0.879 nan 8.290 nan 0.000 0.612 227 I N 1.934 122.585 120.570 0.134 0.000 2.355 227 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 227 I C -1.290 174.875 176.117 0.080 0.000 0.999 227 I CA -2.160 59.221 61.300 0.135 0.000 1.163 227 I CB 1.980 40.126 38.000 0.243 0.000 1.316 227 I HN -0.156 nan 8.210 nan 0.000 0.454 228 P HA -0.182 nan 4.420 nan 0.000 0.210 228 P C 1.642 178.966 177.300 0.039 0.000 1.185 228 P CA 1.731 64.854 63.100 0.039 0.000 0.924 228 P CB -0.040 31.683 31.700 0.038 0.000 0.786 229 T N -3.603 110.984 114.554 0.056 0.000 2.929 229 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 229 T C 0.376 175.118 174.700 0.071 0.000 1.085 229 T CA 0.947 63.084 62.100 0.061 0.000 1.125 229 T CB -0.891 68.019 68.868 0.071 0.000 0.874 229 T HN -0.016 nan 8.240 nan 0.000 0.494 230 D N 1.679 122.133 120.400 0.090 0.000 2.468 230 D HA 0.333 4.973 4.640 -0.000 0.000 0.218 230 D C 0.615 176.907 176.300 -0.013 0.000 1.155 230 D CA -0.104 53.959 54.000 0.105 0.000 0.924 230 D CB 1.372 42.331 40.800 0.266 0.000 1.029 230 D HN 0.440 nan 8.370 nan 0.000 0.515 231 K N 0.452 120.843 120.400 -0.014 0.000 2.370 231 K HA 0.376 4.696 4.320 -0.000 0.000 0.194 231 K C 0.824 177.388 176.600 -0.061 0.000 1.070 231 K CA -0.248 56.007 56.287 -0.053 0.000 0.998 231 K CB 1.186 33.673 32.500 -0.021 0.000 0.911 231 K HN 0.442 nan 8.250 nan 0.000 0.533 232 G N 2.504 111.287 108.800 -0.029 0.000 2.326 232 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.478 232 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.478 232 G C -3.236 171.671 174.900 0.010 0.000 1.551 232 G CA -1.237 43.851 45.100 -0.019 0.000 0.946 232 G HN -0.229 nan 8.290 nan 0.000 0.671 233 P HA 0.231 nan 4.420 nan 0.000 0.269 233 P C 0.296 177.638 177.300 0.071 0.000 1.215 233 P CA -0.153 62.978 63.100 0.050 0.000 0.780 233 P CB 1.140 32.889 31.700 0.081 0.000 0.898 234 R N 0.712 121.278 120.500 0.110 0.000 2.279 234 R HA 0.169 4.509 4.340 -0.000 0.000 0.195 234 R C 0.871 177.253 176.300 0.136 0.000 0.905 234 R CA -0.205 55.964 56.100 0.114 0.000 1.044 234 R CB -0.097 30.288 30.300 0.143 0.000 1.056 234 R HN 0.419 nan 8.270 nan 0.000 0.535 235 F N 3.182 123.155 119.950 0.039 0.000 2.578 235 F HA 0.054 4.581 4.527 -0.000 0.000 0.381 235 F C -0.113 175.704 175.800 0.029 0.000 1.069 235 F CA 0.293 58.317 58.000 0.040 0.000 1.231 235 F CB 0.423 39.441 39.000 0.029 0.000 1.086 235 F HN -0.235 nan 8.300 nan 0.000 0.564 236 R N 6.234 126.277 120.500 -0.763 0.000 2.500 236 R HA 0.160 4.500 4.340 -0.000 0.000 0.299 236 R C -1.134 174.738 176.300 -0.712 0.000 1.038 236 R CA -1.002 54.726 56.100 -0.621 0.000 0.903 236 R CB 1.797 31.939 30.300 -0.263 0.000 1.177 236 R HN 0.603 nan 8.270 nan 0.000 0.455 237 K N 4.422 124.405 120.400 -0.696 0.000 2.284 237 K HA 0.174 4.494 4.320 -0.000 0.000 0.287 237 K C -0.500 175.986 176.600 -0.190 0.000 1.081 237 K CA -0.587 55.475 56.287 -0.375 0.000 0.910 237 K CB 0.509 32.906 32.500 -0.171 0.000 1.088 237 K HN 0.283 nan 8.250 nan 0.000 0.478 238 L N 3.792 124.929 121.223 -0.144 0.000 2.453 238 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 238 L C 0.998 177.832 176.870 -0.060 0.000 1.182 238 L CA 0.420 55.207 54.840 -0.089 0.000 0.858 238 L CB 0.840 42.858 42.059 -0.069 0.000 1.120 238 L HN 0.745 nan 8.230 nan 0.000 0.474 239 T N -1.686 112.841 114.554 -0.044 0.000 2.902 239 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 239 T C 1.334 176.021 174.700 -0.022 0.000 0.992 239 T CA -0.150 61.934 62.100 -0.027 0.000 1.015 239 T CB 1.027 69.885 68.868 -0.018 0.000 1.044 239 T HN 0.658 nan 8.240 nan 0.000 0.520 240 S N 0.325 116.015 115.700 -0.017 0.000 2.413 240 S HA -0.284 4.186 4.470 -0.000 0.000 0.237 240 S C 1.877 176.471 174.600 -0.010 0.000 1.044 240 S CA 1.454 59.644 58.200 -0.015 0.000 1.024 240 S CB -0.802 62.391 63.200 -0.011 0.000 0.829 240 S HN 0.698 nan 8.310 nan 0.000 0.475 241 Q N 1.589 121.384 119.800 -0.009 0.000 1.946 241 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 241 Q C 2.150 178.147 176.000 -0.005 0.000 0.979 241 Q CA 1.913 57.713 55.803 -0.005 0.000 0.834 241 Q CB -0.881 27.854 28.738 -0.005 0.000 0.899 241 Q HN 0.775 nan 8.270 nan 0.000 0.431 242 E N 0.043 120.236 120.200 -0.011 0.000 2.279 242 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 242 E C 1.887 178.486 176.600 -0.003 0.000 1.028 242 E CA 1.235 57.628 56.400 -0.011 0.000 0.830 242 E CB -0.366 29.321 29.700 -0.022 0.000 0.736 242 E HN 0.398 nan 8.360 nan 0.000 0.478 243 I N 1.790 122.360 120.570 -0.001 0.000 2.138 243 I HA -0.296 3.873 4.170 -0.000 0.000 0.225 243 I C 2.147 178.284 176.117 0.034 0.000 1.057 243 I CA 1.359 62.666 61.300 0.013 0.000 1.343 243 I CB -0.913 37.087 38.000 -0.000 0.000 1.118 243 I HN 0.138 nan 8.210 nan 0.000 0.395 244 N N 1.200 119.923 118.700 0.038 0.000 2.387 244 N HA -0.280 4.459 4.740 -0.000 0.000 0.197 244 N C 0.911 176.447 175.510 0.043 0.000 1.001 244 N CA 1.849 54.931 53.050 0.054 0.000 0.906 244 N CB -0.810 37.703 38.487 0.044 0.000 0.961 244 N HN 0.492 nan 8.380 nan 0.000 0.452 245 D N 1.004 121.421 120.400 0.028 0.000 2.149 245 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 245 D C 1.696 178.008 176.300 0.021 0.000 0.972 245 D CA 0.783 54.794 54.000 0.017 0.000 0.835 245 D CB -0.206 40.599 40.800 0.007 0.000 0.966 245 D HN 0.331 nan 8.370 nan 0.000 0.476 246 R N 0.221 120.740 120.500 0.032 0.000 2.339 246 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 246 R C 1.711 178.055 176.300 0.074 0.000 1.018 246 R CA -0.012 56.115 56.100 0.044 0.000 1.036 246 R CB -0.130 30.203 30.300 0.055 0.000 0.899 246 R HN 0.201 nan 8.270 nan 0.000 0.473 247 L N 0.523 121.787 121.223 0.068 0.000 2.478 247 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 247 L C 1.455 178.349 176.870 0.040 0.000 1.140 247 L CA 1.425 56.307 54.840 0.069 0.000 0.842 247 L CB 0.073 42.175 42.059 0.072 0.000 0.953 247 L HN -0.132 nan 8.230 nan 0.000 0.452 248 E N 1.631 121.846 120.200 0.026 0.000 2.015 248 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 248 E C 1.219 177.821 176.600 0.003 0.000 0.991 248 E CA 1.286 57.690 56.400 0.007 0.000 0.802 248 E CB -0.834 28.865 29.700 -0.003 0.000 0.759 248 E HN 0.520 nan 8.360 nan 0.000 0.447 249 A N 1.934 124.747 122.820 -0.012 0.000 2.539 249 A HA 0.379 4.699 4.320 -0.000 0.000 0.306 249 A C 0.049 177.665 177.584 0.053 0.000 1.392 249 A CA -0.105 51.905 52.037 -0.045 0.000 1.060 249 A CB -0.667 18.242 19.000 -0.152 0.000 1.134 249 A HN 0.096 nan 8.150 nan 0.000 0.542 250 L N 0.000 121.286 121.223 0.106 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 250 L CA 0.000 54.954 54.840 0.191 0.000 0.813 250 L CB 0.000 42.090 42.059 0.052 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502