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 2gww_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMPVFHTRTI ESILEPVAQQ ISHLVIMHEE GEVDGKAIPD LTAPVAAVQA DATA SEQUENCE AVSNLVRVGK ETVQTTEDQI LKRDMPPAFI KVENACTKLV QAAQMLQSDP DATA SEQUENCE YSVPARDYLI DGSRGILSGT SDLLLTFDEA EVRKIIRVCK GILEYLTVAE DATA SEQUENCE VVETMEDLVT YTKNLGPGMT KMAKMIDERQ QELTHQEHRV MLVNSMNTVK DATA SEQUENCE ELLPVLISAM KIFVTTKNSK NQGIEEALKN RNFTVEKMSA EINEIIRVLQ DATA SEQUENCE LTSWDEDAW 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.281 175.328 -0.078 0.000 0.993 0 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 0 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 1 M N 0.767 120.384 119.600 0.029 0.000 3.655 1 M HA -0.134 4.347 4.480 0.001 0.000 0.163 1 M C -2.291 173.902 176.300 -0.179 0.000 1.450 1 M CA -0.016 55.235 55.300 -0.081 0.000 0.973 1 M CB -1.278 31.301 32.600 -0.034 0.000 1.310 1 M HN 0.334 nan 8.290 nan 0.000 0.488 2 P HA 0.338 nan 4.420 nan 0.000 0.275 2 P C -0.121 176.903 177.300 -0.461 0.000 1.270 2 P CA -0.413 62.418 63.100 -0.449 0.000 0.791 2 P CB 0.525 31.773 31.700 -0.754 0.000 1.089 3 V N -2.614 117.083 119.914 -0.363 0.000 2.218 3 V HA 0.394 4.515 4.120 0.001 0.000 0.261 3 V C -0.078 175.797 176.094 -0.366 0.000 1.142 3 V CA -0.717 61.406 62.300 -0.294 0.000 0.965 3 V CB -1.487 30.211 31.823 -0.208 0.000 1.190 3 V HN 0.237 nan 8.190 nan 0.000 0.478 4 F N 3.202 123.060 119.950 -0.154 0.000 2.467 4 F HA 0.431 4.958 4.527 0.001 0.000 0.362 4 F C 1.636 177.427 175.800 -0.015 0.000 1.090 4 F CA -0.456 57.483 58.000 -0.101 0.000 1.202 4 F CB 0.950 39.940 39.000 -0.016 0.000 1.113 4 F HN 0.531 nan 8.300 nan 0.000 0.541 5 H N 0.933 120.227 119.070 0.373 0.000 2.506 5 H HA 0.077 4.634 4.556 0.001 0.000 0.289 5 H C 0.779 176.246 175.328 0.231 0.000 1.009 5 H CA 0.826 57.047 56.048 0.288 0.000 1.303 5 H CB 0.465 30.327 29.762 0.167 0.000 1.453 5 H HN 0.485 nan 8.280 nan 0.000 0.526 6 T N -1.521 113.201 114.554 0.280 0.000 2.924 6 T HA 0.432 4.783 4.350 0.001 0.000 0.291 6 T C 0.998 175.746 174.700 0.081 0.000 1.045 6 T CA -0.868 61.331 62.100 0.165 0.000 1.015 6 T CB 2.796 71.742 68.868 0.129 0.000 1.103 6 T HN -0.171 nan 8.240 nan 0.000 0.496 7 R N 0.496 121.026 120.500 0.051 0.000 2.096 7 R HA 0.031 4.371 4.340 0.001 0.000 0.235 7 R C 2.526 178.795 176.300 -0.052 0.000 1.127 7 R CA 1.782 57.881 56.100 -0.001 0.000 0.968 7 R CB -1.335 28.972 30.300 0.012 0.000 0.861 7 R HN 0.836 nan 8.270 nan 0.000 0.440 8 T N 1.054 115.594 114.554 -0.023 0.000 2.555 8 T HA -0.179 4.171 4.350 0.001 0.000 0.264 8 T C 1.825 176.467 174.700 -0.097 0.000 1.083 8 T CA 1.885 63.962 62.100 -0.037 0.000 1.179 8 T CB -0.373 68.499 68.868 0.006 0.000 0.863 8 T HN 0.115 nan 8.240 nan 0.000 0.412 9 I N 1.238 121.752 120.570 -0.093 0.000 2.113 9 I HA -0.294 3.877 4.170 0.001 0.000 0.242 9 I C 2.822 178.660 176.117 -0.466 0.000 1.064 9 I CA 2.125 63.322 61.300 -0.171 0.000 1.320 9 I CB -0.623 37.339 38.000 -0.063 0.000 1.028 9 I HN 0.484 nan 8.210 nan 0.000 0.406 10 E N 1.498 121.290 120.200 -0.680 0.000 2.058 10 E HA -0.304 4.046 4.350 0.001 0.000 0.194 10 E C 2.165 178.427 176.600 -0.563 0.000 0.997 10 E CA 2.138 57.830 56.400 -1.180 0.000 0.801 10 E CB -0.233 29.088 29.700 -0.631 0.000 0.746 10 E HN 0.515 nan 8.360 nan 0.000 0.450 11 S N -0.051 115.477 115.700 -0.286 0.000 2.469 11 S HA -0.114 4.357 4.470 0.001 0.000 0.238 11 S C 1.922 176.439 174.600 -0.140 0.000 0.998 11 S CA 1.091 59.198 58.200 -0.155 0.000 0.957 11 S CB -0.412 62.732 63.200 -0.094 0.000 0.764 11 S HN 0.438 nan 8.310 nan 0.000 0.514 12 I N 0.198 120.657 120.570 -0.184 0.000 2.628 12 I HA 0.080 4.251 4.170 0.001 0.000 0.255 12 I C 2.128 178.185 176.117 -0.100 0.000 1.119 12 I CA 0.674 61.902 61.300 -0.120 0.000 1.448 12 I CB -0.158 37.781 38.000 -0.102 0.000 1.133 12 I HN 0.293 nan 8.210 nan 0.000 0.438 13 L N 0.072 121.190 121.223 -0.174 0.000 2.354 13 L HA -0.021 4.320 4.340 0.001 0.000 0.212 13 L C 2.397 179.343 176.870 0.128 0.000 1.091 13 L CA 0.522 55.363 54.840 0.002 0.000 0.828 13 L CB -0.484 41.660 42.059 0.143 0.000 0.973 13 L HN 0.158 nan 8.230 nan 0.000 0.461 14 E N 1.136 121.347 120.200 0.019 0.000 2.086 14 E HA -0.190 4.160 4.350 0.001 0.000 0.200 14 E C -0.666 176.005 176.600 0.119 0.000 1.012 14 E CA 1.889 58.403 56.400 0.190 0.000 0.812 14 E CB -1.000 28.760 29.700 0.100 0.000 0.743 14 E HN 0.250 nan 8.360 nan 0.000 0.453 15 P HA -0.190 nan 4.420 nan 0.000 0.210 15 P C 1.632 178.961 177.300 0.048 0.000 1.185 15 P CA 2.393 65.515 63.100 0.036 0.000 0.924 15 P CB -0.350 31.356 31.700 0.010 0.000 0.786 16 V N -2.379 117.564 119.914 0.048 0.000 2.626 16 V HA -0.133 3.987 4.120 0.001 0.000 0.252 16 V C 2.271 178.412 176.094 0.077 0.000 1.067 16 V CA 1.783 64.114 62.300 0.051 0.000 1.081 16 V CB -2.253 29.596 31.823 0.042 0.000 0.686 16 V HN 0.049 nan 8.190 nan 0.000 0.468 17 A N -0.539 122.350 122.820 0.114 0.000 1.972 17 A HA -0.157 4.163 4.320 0.001 0.000 0.219 17 A C 2.240 179.890 177.584 0.110 0.000 1.169 17 A CA 1.807 53.925 52.037 0.135 0.000 0.635 17 A CB -0.427 18.701 19.000 0.213 0.000 0.810 17 A HN 0.553 nan 8.150 nan 0.000 0.446 18 Q N -0.308 119.551 119.800 0.098 0.000 2.061 18 Q HA -0.074 4.266 4.340 0.001 0.000 0.195 18 Q C 2.160 178.211 176.000 0.085 0.000 0.967 18 Q CA 1.502 57.357 55.803 0.086 0.000 0.829 18 Q CB -0.643 28.140 28.738 0.075 0.000 0.900 18 Q HN 0.820 nan 8.270 nan 0.000 0.450 19 Q N -0.057 119.776 119.800 0.055 0.000 2.308 19 Q HA -0.127 4.213 4.340 0.001 0.000 0.209 19 Q C 1.883 177.918 176.000 0.059 0.000 0.985 19 Q CA 0.968 56.789 55.803 0.031 0.000 0.881 19 Q CB -0.069 28.674 28.738 0.009 0.000 0.917 19 Q HN 0.386 nan 8.270 nan 0.000 0.443 20 I N -0.085 120.530 120.570 0.075 0.000 2.731 20 I HA -0.142 4.029 4.170 0.001 0.000 0.260 20 I C 2.275 178.449 176.117 0.096 0.000 1.138 20 I CA 0.690 62.039 61.300 0.082 0.000 1.461 20 I CB -0.048 38.002 38.000 0.083 0.000 1.128 20 I HN 0.146 nan 8.210 nan 0.000 0.438 21 S N -0.085 115.669 115.700 0.090 0.000 2.383 21 S HA -0.242 4.229 4.470 0.001 0.000 0.227 21 S C 2.020 176.615 174.600 -0.007 0.000 1.026 21 S CA 1.020 59.228 58.200 0.014 0.000 0.981 21 S CB -0.699 62.497 63.200 -0.007 0.000 0.818 21 S HN 0.453 nan 8.310 nan 0.000 0.472 22 H N 1.216 120.267 119.070 -0.031 0.000 2.545 22 H HA 0.236 4.792 4.556 0.001 0.000 0.282 22 H C 1.589 176.908 175.328 -0.015 0.000 1.020 22 H CA 0.767 56.798 56.048 -0.028 0.000 1.243 22 H CB -0.113 29.641 29.762 -0.013 0.000 1.377 22 H HN 0.381 nan 8.280 nan 0.000 0.581 23 L N -0.187 121.134 121.223 0.163 0.000 2.316 23 L HA -0.060 4.281 4.340 0.001 0.000 0.207 23 L C 2.644 179.559 176.870 0.075 0.000 1.070 23 L CA 0.612 55.527 54.840 0.124 0.000 0.820 23 L CB 0.034 42.147 42.059 0.089 0.000 0.992 23 L HN 0.074 nan 8.230 nan 0.000 0.466 24 V N -1.532 118.418 119.914 0.059 0.000 2.469 24 V HA -0.269 3.851 4.120 0.001 0.000 0.251 24 V C 2.165 178.293 176.094 0.057 0.000 1.064 24 V CA 1.554 63.902 62.300 0.080 0.000 1.066 24 V CB -0.843 31.066 31.823 0.143 0.000 0.667 24 V HN 0.330 nan 8.190 nan 0.000 0.461 25 I N -0.416 120.134 120.570 -0.032 0.000 2.614 25 I HA -0.071 4.100 4.170 0.001 0.000 0.258 25 I C 1.631 177.739 176.117 -0.015 0.000 1.189 25 I CA 1.063 62.326 61.300 -0.062 0.000 1.462 25 I CB -0.246 37.659 38.000 -0.158 0.000 1.092 25 I HN 0.273 nan 8.210 nan 0.000 0.442 26 M N -0.004 119.614 119.600 0.030 0.000 3.242 26 M HA 0.146 4.626 4.480 0.001 0.000 0.250 26 M C 0.350 176.733 176.300 0.138 0.000 1.239 26 M CA 0.633 55.970 55.300 0.062 0.000 1.205 26 M CB -1.141 31.506 32.600 0.079 0.000 1.189 26 M HN 0.276 nan 8.290 nan 0.000 0.531 27 H N -0.064 119.007 119.070 0.002 0.000 3.358 27 H HA 0.178 4.735 4.556 0.001 0.000 0.125 27 H C 1.241 176.572 175.328 0.005 0.000 1.179 27 H CA 0.458 56.511 56.048 0.009 0.000 1.078 27 H CB 0.448 30.221 29.762 0.018 0.000 0.957 27 H HN 0.072 nan 8.280 nan 0.000 0.237 28 E N 0.995 121.106 120.200 -0.148 0.000 2.171 28 E HA -0.139 4.211 4.350 0.001 0.000 0.197 28 E C 0.075 176.602 176.600 -0.121 0.000 0.997 28 E CA 1.644 57.929 56.400 -0.191 0.000 0.810 28 E CB -0.105 29.566 29.700 -0.050 0.000 0.738 28 E HN 0.799 nan 8.360 nan 0.000 0.467 29 E N -1.364 118.797 120.200 -0.065 0.000 3.568 29 E HA 0.498 4.849 4.350 0.001 0.000 0.213 29 E C 0.539 177.120 176.600 -0.031 0.000 1.197 29 E CA 0.023 56.395 56.400 -0.048 0.000 1.126 29 E CB 0.722 30.399 29.700 -0.038 0.000 1.285 29 E HN 0.058 nan 8.360 nan 0.000 0.418 30 G N 1.723 110.505 108.800 -0.030 0.000 4.003 30 G HA2 -0.192 3.768 3.960 0.001 0.000 0.204 30 G HA3 -0.192 3.768 3.960 0.001 0.000 0.204 30 G C -0.146 174.760 174.900 0.010 0.000 1.077 30 G CA -0.208 44.889 45.100 -0.004 0.000 0.872 30 G HN 0.289 nan 8.290 nan 0.000 0.350 31 E N 0.498 120.713 120.200 0.024 0.000 2.230 31 E HA -0.175 4.176 4.350 0.001 0.000 0.206 31 E C 0.667 177.317 176.600 0.084 0.000 1.309 31 E CA 0.342 56.788 56.400 0.075 0.000 0.697 31 E CB -1.766 27.941 29.700 0.012 0.000 1.146 31 E HN 1.556 nan 8.360 nan 0.000 0.363 32 V N -0.602 119.365 119.914 0.089 0.000 2.539 32 V HA 0.114 4.234 4.120 0.001 0.000 0.294 32 V C 0.175 176.303 176.094 0.057 0.000 0.994 32 V CA 0.918 63.257 62.300 0.064 0.000 1.169 32 V CB 0.700 32.559 31.823 0.060 0.000 0.898 32 V HN 0.449 nan 8.190 nan 0.000 0.471 33 D N 3.312 123.742 120.400 0.051 0.000 2.738 33 D HA 0.640 5.280 4.640 0.001 0.000 0.218 33 D C 0.196 176.538 176.300 0.070 0.000 1.345 33 D CA 0.439 54.470 54.000 0.052 0.000 0.943 33 D CB 1.362 42.198 40.800 0.059 0.000 1.514 33 D HN 0.798 nan 8.370 nan 0.000 0.585 34 G N 3.077 111.922 108.800 0.075 0.000 3.979 34 G HA2 -0.019 3.941 3.960 0.001 0.000 0.113 34 G HA3 -0.019 3.941 3.960 0.001 0.000 0.113 34 G C -0.718 174.225 174.900 0.071 0.000 1.904 34 G CA -0.727 44.456 45.100 0.138 0.000 0.982 34 G HN 0.387 nan 8.290 nan 0.000 0.300 35 K N 2.252 122.650 120.400 -0.003 0.000 2.511 35 K HA 0.352 4.673 4.320 0.001 0.000 0.277 35 K C 0.594 177.022 176.600 -0.287 0.000 1.025 35 K CA 0.629 56.865 56.287 -0.084 0.000 1.112 35 K CB 0.712 33.182 32.500 -0.049 0.000 0.859 35 K HN 0.647 nan 8.250 nan 0.000 0.485 36 A N 4.245 126.796 122.820 -0.448 0.000 2.440 36 A HA 0.238 4.558 4.320 0.001 0.000 0.251 36 A C 0.052 177.466 177.584 -0.283 0.000 1.089 36 A CA -0.407 51.253 52.037 -0.629 0.000 0.779 36 A CB -0.034 18.625 19.000 -0.569 0.000 1.022 36 A HN 0.533 nan 8.150 nan 0.000 0.492 37 I N 4.828 125.256 120.570 -0.236 0.000 2.321 37 I HA 0.315 4.485 4.170 0.001 0.000 0.291 37 I C -1.741 174.323 176.117 -0.088 0.000 0.998 37 I CA -1.996 59.229 61.300 -0.126 0.000 1.227 37 I CB 1.222 39.164 38.000 -0.097 0.000 1.368 37 I HN 0.470 nan 8.210 nan 0.000 0.466 38 P HA 0.012 nan 4.420 nan 0.000 0.269 38 P C -0.428 176.855 177.300 -0.028 0.000 1.215 38 P CA -0.322 62.755 63.100 -0.038 0.000 0.780 38 P CB 0.564 32.247 31.700 -0.029 0.000 0.898 39 D N 1.597 121.987 120.400 -0.017 0.000 2.586 39 D HA -0.061 4.579 4.640 0.001 0.000 0.234 39 D C 0.566 176.859 176.300 -0.010 0.000 1.132 39 D CA 0.261 54.254 54.000 -0.010 0.000 0.860 39 D CB 0.237 41.034 40.800 -0.005 0.000 1.159 39 D HN 0.074 nan 8.370 nan 0.000 0.490 40 L N 4.011 125.229 121.223 -0.008 0.000 2.741 40 L HA 0.078 4.419 4.340 0.001 0.000 0.237 40 L C 2.099 178.966 176.870 -0.005 0.000 1.178 40 L CA 0.109 54.944 54.840 -0.008 0.000 0.973 40 L CB -1.299 40.756 42.059 -0.007 0.000 1.255 40 L HN 0.430 nan 8.230 nan 0.000 0.498 41 T N 0.902 115.454 114.554 -0.004 0.000 2.802 41 T HA -0.196 4.154 4.350 0.001 0.000 0.269 41 T C 1.891 176.587 174.700 -0.006 0.000 1.062 41 T CA 1.792 63.890 62.100 -0.004 0.000 1.133 41 T CB 0.353 69.219 68.868 -0.003 0.000 0.852 41 T HN 0.517 nan 8.240 nan 0.000 0.485 42 A N 1.763 124.579 122.820 -0.007 0.000 1.896 42 A HA 0.191 4.511 4.320 0.001 0.000 0.213 42 A C 0.087 177.665 177.584 -0.010 0.000 1.306 42 A CA 0.255 52.287 52.037 -0.009 0.000 0.626 42 A CB -1.281 17.714 19.000 -0.009 0.000 0.994 42 A HN 0.339 nan 8.150 nan 0.000 0.475 43 P HA -0.171 nan 4.420 nan 0.000 0.216 43 P C 1.644 178.939 177.300 -0.009 0.000 1.157 43 P CA 1.808 64.902 63.100 -0.010 0.000 0.880 43 P CB -0.314 31.380 31.700 -0.010 0.000 0.791 44 V N 0.479 120.388 119.914 -0.008 0.000 2.392 44 V HA -0.256 3.864 4.120 0.001 0.000 0.249 44 V C 2.825 178.913 176.094 -0.010 0.000 1.059 44 V CA 2.197 64.493 62.300 -0.007 0.000 1.051 44 V CB -1.623 30.198 31.823 -0.004 0.000 0.658 44 V HN 0.129 nan 8.190 nan 0.000 0.455 45 A N -0.214 122.600 122.820 -0.010 0.000 1.940 45 A HA -0.189 4.131 4.320 0.001 0.000 0.219 45 A C 2.442 180.017 177.584 -0.015 0.000 1.176 45 A CA 2.181 54.210 52.037 -0.013 0.000 0.631 45 A CB -0.804 18.189 19.000 -0.012 0.000 0.814 45 A HN 0.617 nan 8.150 nan 0.000 0.446 46 A N -0.139 122.672 122.820 -0.014 0.000 1.892 46 A HA -0.078 4.242 4.320 0.001 0.000 0.218 46 A C 2.445 180.018 177.584 -0.018 0.000 1.188 46 A CA 2.583 54.610 52.037 -0.016 0.000 0.631 46 A CB -1.315 17.676 19.000 -0.015 0.000 0.822 46 A HN 1.288 nan 8.150 nan 0.000 0.447 47 V N -1.332 118.573 119.914 -0.015 0.000 2.323 47 V HA -0.248 3.873 4.120 0.001 0.000 0.244 47 V C 2.400 178.483 176.094 -0.019 0.000 1.041 47 V CA 2.734 65.025 62.300 -0.016 0.000 1.025 47 V CB -1.073 30.744 31.823 -0.010 0.000 0.656 47 V HN 0.549 nan 8.190 nan 0.000 0.451 48 Q N 1.527 121.316 119.800 -0.019 0.000 2.077 48 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 48 Q C 2.170 178.153 176.000 -0.028 0.000 0.989 48 Q CA 3.131 58.921 55.803 -0.022 0.000 0.853 48 Q CB -1.059 27.667 28.738 -0.020 0.000 0.907 48 Q HN 0.795 nan 8.270 nan 0.000 0.418 49 A N 0.156 122.959 122.820 -0.028 0.000 1.877 49 A HA -0.002 4.318 4.320 0.001 0.000 0.216 49 A C 2.317 179.878 177.584 -0.039 0.000 1.186 49 A CA 2.003 54.021 52.037 -0.032 0.000 0.620 49 A CB -1.245 17.738 19.000 -0.028 0.000 0.822 49 A HN 0.571 nan 8.150 nan 0.000 0.443 50 A N -0.736 122.062 122.820 -0.036 0.000 1.930 50 A HA 0.036 4.357 4.320 0.001 0.000 0.217 50 A C 2.219 179.773 177.584 -0.050 0.000 1.175 50 A CA 1.656 53.668 52.037 -0.041 0.000 0.627 50 A CB -0.836 18.143 19.000 -0.034 0.000 0.815 50 A HN 0.357 nan 8.150 nan 0.000 0.443 51 V N -0.190 119.698 119.914 -0.044 0.000 2.343 51 V HA -0.218 3.902 4.120 0.001 0.000 0.247 51 V C 2.814 178.863 176.094 -0.073 0.000 1.051 51 V CA 2.348 64.619 62.300 -0.049 0.000 1.036 51 V CB -0.643 31.161 31.823 -0.033 0.000 0.654 51 V HN 0.575 nan 8.190 nan 0.000 0.451 52 S N -0.093 115.566 115.700 -0.068 0.000 2.368 52 S HA -0.223 4.248 4.470 0.001 0.000 0.225 52 S C 1.978 176.515 174.600 -0.106 0.000 1.030 52 S CA 1.654 59.804 58.200 -0.084 0.000 0.999 52 S CB -0.582 62.580 63.200 -0.063 0.000 0.844 52 S HN 0.688 nan 8.310 nan 0.000 0.459 53 N N 1.136 119.783 118.700 -0.089 0.000 2.069 53 N HA -0.145 4.595 4.740 0.001 0.000 0.191 53 N C 1.934 177.371 175.510 -0.123 0.000 1.031 53 N CA 1.311 54.305 53.050 -0.093 0.000 0.852 53 N CB -0.253 38.191 38.487 -0.072 0.000 1.018 53 N HN 0.278 nan 8.380 nan 0.000 0.423 54 L N 1.609 122.760 121.223 -0.121 0.000 1.989 54 L HA -0.129 4.212 4.340 0.001 0.000 0.211 54 L C 2.365 179.093 176.870 -0.236 0.000 1.071 54 L CA 1.472 56.228 54.840 -0.140 0.000 0.749 54 L CB -0.968 41.032 42.059 -0.098 0.000 0.890 54 L HN -0.039 nan 8.230 nan 0.000 0.431 55 V N 0.504 120.246 119.914 -0.287 0.000 2.324 55 V HA -0.334 3.786 4.120 0.001 0.000 0.250 55 V C 2.841 178.597 176.094 -0.563 0.000 1.060 55 V CA 2.237 64.209 62.300 -0.547 0.000 1.042 55 V CB -0.920 30.672 31.823 -0.385 0.000 0.650 55 V HN 0.578 nan 8.190 nan 0.000 0.450 56 R N -0.008 120.308 120.500 -0.308 0.000 2.082 56 R HA -0.160 4.180 4.340 0.001 0.000 0.234 56 R C 2.292 178.472 176.300 -0.200 0.000 1.136 56 R CA 2.143 58.112 56.100 -0.219 0.000 0.935 56 R CB -0.511 29.707 30.300 -0.137 0.000 0.842 56 R HN 0.383 nan 8.270 nan 0.000 0.430 57 V N 0.678 120.486 119.914 -0.176 0.000 2.324 57 V HA -0.229 3.891 4.120 0.001 0.000 0.250 57 V C 2.448 178.473 176.094 -0.116 0.000 1.060 57 V CA 2.146 64.367 62.300 -0.132 0.000 1.042 57 V CB -1.023 30.721 31.823 -0.131 0.000 0.650 57 V HN 0.716 nan 8.190 nan 0.000 0.450 58 G N -0.725 107.961 108.800 -0.191 0.000 2.418 58 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 58 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 58 G C 1.664 176.677 174.900 0.187 0.000 1.158 58 G CA 0.735 45.832 45.100 -0.005 0.000 0.771 58 G HN 0.471 nan 8.290 nan 0.000 0.545 59 K N 0.373 120.707 120.400 -0.109 0.000 2.148 59 K HA -0.048 4.273 4.320 0.001 0.000 0.204 59 K C 2.457 179.105 176.600 0.080 0.000 1.050 59 K CA 1.271 57.617 56.287 0.098 0.000 0.942 59 K CB -0.048 32.430 32.500 -0.037 0.000 0.724 59 K HN 0.470 nan 8.250 nan 0.000 0.446 60 E N -0.156 120.054 120.200 0.017 0.000 2.076 60 E HA -0.094 4.256 4.350 0.001 0.000 0.190 60 E C 1.895 178.525 176.600 0.050 0.000 0.979 60 E CA 1.138 57.549 56.400 0.019 0.000 0.807 60 E CB -0.125 29.568 29.700 -0.012 0.000 0.761 60 E HN 0.144 nan 8.360 nan 0.000 0.454 61 T N 1.292 115.886 114.554 0.068 0.000 2.803 61 T HA -0.120 4.231 4.350 0.001 0.000 0.269 61 T C 2.066 176.839 174.700 0.122 0.000 1.052 61 T CA 0.869 63.035 62.100 0.109 0.000 1.136 61 T CB -0.113 68.833 68.868 0.129 0.000 0.864 61 T HN -0.025 nan 8.240 nan 0.000 0.467 62 V N 1.114 121.105 119.914 0.129 0.000 2.323 62 V HA -0.120 4.000 4.120 0.001 0.000 0.244 62 V C 2.716 178.843 176.094 0.054 0.000 1.041 62 V CA 1.327 63.684 62.300 0.094 0.000 1.025 62 V CB -0.491 31.401 31.823 0.115 0.000 0.656 62 V HN 0.325 nan 8.190 nan 0.000 0.451 63 Q N 0.202 120.035 119.800 0.054 0.000 2.050 63 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 63 Q C 2.369 178.384 176.000 0.024 0.000 0.980 63 Q CA 2.355 58.178 55.803 0.032 0.000 0.840 63 Q CB -1.115 27.640 28.738 0.029 0.000 0.898 63 Q HN 0.694 nan 8.270 nan 0.000 0.424 64 T N 0.320 114.893 114.554 0.032 0.000 2.701 64 T HA -0.083 4.267 4.350 0.001 0.000 0.263 64 T C 1.277 175.989 174.700 0.019 0.000 1.040 64 T CA 1.208 63.325 62.100 0.027 0.000 1.147 64 T CB -0.569 68.323 68.868 0.039 0.000 0.865 64 T HN 0.305 nan 8.240 nan 0.000 0.426 65 T N 1.833 116.405 114.554 0.031 0.000 2.785 65 T HA -0.068 4.282 4.350 0.001 0.000 0.341 65 T C 1.289 175.971 174.700 -0.030 0.000 1.093 65 T CA 0.776 62.879 62.100 0.005 0.000 1.103 65 T CB 0.344 69.221 68.868 0.015 0.000 1.011 65 T HN 0.665 nan 8.240 nan 0.000 0.549 66 E N 0.646 120.810 120.200 -0.061 0.000 2.508 66 E HA 0.122 4.473 4.350 0.001 0.000 0.217 66 E C 0.014 176.530 176.600 -0.140 0.000 0.896 66 E CA -0.480 55.869 56.400 -0.085 0.000 1.118 66 E CB 0.165 29.820 29.700 -0.075 0.000 1.133 66 E HN 0.498 nan 8.360 nan 0.000 0.526 67 D N 1.946 122.257 120.400 -0.147 0.000 2.450 67 D HA -0.039 4.601 4.640 0.001 0.000 0.247 67 D C 0.820 176.983 176.300 -0.230 0.000 1.162 67 D CA 0.250 54.126 54.000 -0.206 0.000 0.879 67 D CB 1.333 42.027 40.800 -0.178 0.000 1.163 67 D HN 0.103 nan 8.370 nan 0.000 0.472 68 Q N 3.283 122.870 119.800 -0.354 0.000 2.172 68 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 68 Q C 2.030 177.882 176.000 -0.247 0.000 0.964 68 Q CA 0.781 56.376 55.803 -0.346 0.000 0.855 68 Q CB 0.142 28.515 28.738 -0.608 0.000 0.918 68 Q HN 0.615 nan 8.270 nan 0.000 0.444 69 I N 0.662 121.078 120.570 -0.257 0.000 2.315 69 I HA -0.238 3.932 4.170 0.001 0.000 0.248 69 I C 2.289 178.324 176.117 -0.136 0.000 1.117 69 I CA 0.747 61.937 61.300 -0.184 0.000 1.404 69 I CB -0.338 37.546 38.000 -0.194 0.000 1.071 69 I HN 0.079 nan 8.210 nan 0.000 0.419 70 L N 0.354 121.501 121.223 -0.127 0.000 2.056 70 L HA -0.169 4.171 4.340 0.001 0.000 0.207 70 L C 2.360 179.180 176.870 -0.084 0.000 1.078 70 L CA 1.610 56.401 54.840 -0.080 0.000 0.749 70 L CB -0.278 41.751 42.059 -0.050 0.000 0.901 70 L HN 0.087 nan 8.230 nan 0.000 0.433 71 K N -0.803 119.542 120.400 -0.091 0.000 2.362 71 K HA -0.162 4.159 4.320 0.001 0.000 0.200 71 K C 1.941 178.483 176.600 -0.097 0.000 1.046 71 K CA 0.873 57.111 56.287 -0.081 0.000 0.952 71 K CB 0.018 32.475 32.500 -0.071 0.000 0.753 71 K HN 0.305 nan 8.250 nan 0.000 0.466 72 R N -0.050 120.388 120.500 -0.104 0.000 2.344 72 R HA 0.002 4.343 4.340 0.001 0.000 0.209 72 R C 0.333 176.566 176.300 -0.112 0.000 0.886 72 R CA 0.536 56.579 56.100 -0.096 0.000 1.040 72 R CB 0.533 30.791 30.300 -0.070 0.000 1.114 72 R HN -0.036 nan 8.270 nan 0.000 0.547 73 D N 0.320 120.647 120.400 -0.121 0.000 2.324 73 D HA 0.086 4.727 4.640 0.001 0.000 0.212 73 D C 1.783 177.983 176.300 -0.166 0.000 0.984 73 D CA 0.644 54.575 54.000 -0.115 0.000 0.885 73 D CB 0.240 40.990 40.800 -0.082 0.000 0.996 73 D HN 0.128 nan 8.370 nan 0.000 0.505 74 M N 0.467 119.930 119.600 -0.229 0.000 2.123 74 M HA -0.041 4.440 4.480 0.001 0.000 0.263 74 M C -0.869 174.896 176.300 -0.891 0.000 1.069 74 M CA 1.400 56.457 55.300 -0.405 0.000 1.133 74 M CB -0.943 31.484 32.600 -0.289 0.000 1.356 74 M HN -0.101 nan 8.290 nan 0.000 0.415 75 P HA -0.145 nan 4.420 nan 0.000 0.216 75 P C -1.445 175.588 177.300 -0.444 0.000 1.154 75 P CA 1.789 64.422 63.100 -0.779 0.000 0.865 75 P CB -1.345 30.159 31.700 -0.327 0.000 0.789 76 P HA -0.109 nan 4.420 nan 0.000 0.217 76 P C 1.447 178.697 177.300 -0.083 0.000 1.150 76 P CA 1.858 64.882 63.100 -0.127 0.000 0.832 76 P CB -0.632 31.009 31.700 -0.097 0.000 0.787 77 A N -1.045 121.699 122.820 -0.126 0.000 1.933 77 A HA -0.190 4.131 4.320 0.001 0.000 0.218 77 A C 1.904 179.585 177.584 0.161 0.000 1.175 77 A CA 1.302 53.342 52.037 0.005 0.000 0.628 77 A CB -1.683 17.328 19.000 0.017 0.000 0.814 77 A HN 0.009 nan 8.150 nan 0.000 0.444 78 F N 0.931 120.881 119.950 -0.000 0.000 2.065 78 F HA -0.229 4.298 4.527 0.001 0.000 0.298 78 F C 2.373 178.169 175.800 -0.006 0.000 1.112 78 F CA 0.665 58.662 58.000 -0.005 0.000 1.212 78 F CB -1.166 37.830 39.000 -0.007 0.000 0.975 78 F HN 0.166 nan 8.300 nan 0.000 0.476 79 I N 0.370 121.057 120.570 0.195 0.000 2.127 79 I HA -0.327 3.843 4.170 0.001 0.000 0.241 79 I C 2.168 178.326 176.117 0.068 0.000 1.075 79 I CA 1.527 62.886 61.300 0.098 0.000 1.334 79 I CB -1.466 36.567 38.000 0.056 0.000 1.040 79 I HN 0.214 nan 8.210 nan 0.000 0.405 80 K N 1.257 121.693 120.400 0.060 0.000 2.059 80 K HA -0.182 4.139 4.320 0.001 0.000 0.212 80 K C 2.065 178.692 176.600 0.045 0.000 1.050 80 K CA 2.227 58.540 56.287 0.043 0.000 0.927 80 K CB -0.713 31.811 32.500 0.039 0.000 0.714 80 K HN 0.428 nan 8.250 nan 0.000 0.447 81 V N -0.354 119.598 119.914 0.064 0.000 2.548 81 V HA -0.146 3.974 4.120 0.001 0.000 0.249 81 V C 1.900 178.011 176.094 0.028 0.000 1.055 81 V CA 1.488 63.816 62.300 0.047 0.000 1.065 81 V CB -0.614 31.243 31.823 0.057 0.000 0.681 81 V HN 0.209 nan 8.190 nan 0.000 0.462 82 E N 0.913 121.134 120.200 0.035 0.000 2.107 82 E HA -0.115 4.235 4.350 0.001 0.000 0.191 82 E C 2.155 178.758 176.600 0.005 0.000 0.982 82 E CA 1.229 57.638 56.400 0.015 0.000 0.809 82 E CB -0.144 29.570 29.700 0.024 0.000 0.756 82 E HN 0.599 nan 8.360 nan 0.000 0.459 83 N N 0.893 119.600 118.700 0.010 0.000 2.080 83 N HA -0.119 4.622 4.740 0.001 0.000 0.189 83 N C 1.670 177.171 175.510 -0.014 0.000 1.036 83 N CA 1.408 54.455 53.050 -0.004 0.000 0.846 83 N CB -0.502 37.985 38.487 0.001 0.000 1.015 83 N HN 0.107 nan 8.380 nan 0.000 0.423 84 A N 0.023 122.841 122.820 -0.003 0.000 2.070 84 A HA -0.141 4.180 4.320 0.001 0.000 0.220 84 A C 2.566 180.144 177.584 -0.009 0.000 1.159 84 A CA 1.256 53.291 52.037 -0.004 0.000 0.656 84 A CB -1.054 17.952 19.000 0.010 0.000 0.800 84 A HN 0.490 nan 8.150 nan 0.000 0.453 85 C N -0.409 118.886 119.300 -0.009 0.000 2.475 85 C HA -0.040 4.421 4.460 0.001 0.000 0.279 85 C C 3.229 178.205 174.990 -0.023 0.000 1.322 85 C CA 1.870 60.880 59.018 -0.012 0.000 1.734 85 C CB -1.289 26.444 27.740 -0.011 0.000 2.005 85 C HN 0.771 nan 8.230 nan 0.000 0.495 86 T N -1.357 113.178 114.554 -0.032 0.000 2.833 86 T HA -0.202 4.149 4.350 0.001 0.000 0.269 86 T C 1.952 176.610 174.700 -0.071 0.000 1.054 86 T CA 1.738 63.811 62.100 -0.046 0.000 1.135 86 T CB -0.527 68.313 68.868 -0.048 0.000 0.869 86 T HN 0.651 nan 8.240 nan 0.000 0.466 87 K N 0.107 120.458 120.400 -0.081 0.000 2.026 87 K HA -0.007 4.314 4.320 0.001 0.000 0.208 87 K C 2.296 178.860 176.600 -0.061 0.000 1.048 87 K CA 1.360 57.571 56.287 -0.126 0.000 0.929 87 K CB -0.389 32.051 32.500 -0.100 0.000 0.713 87 K HN 0.327 nan 8.250 nan 0.000 0.439 88 L N 1.047 122.260 121.223 -0.017 0.000 2.017 88 L HA -0.172 4.169 4.340 0.001 0.000 0.208 88 L C 2.031 178.905 176.870 0.007 0.000 1.073 88 L CA 1.444 56.291 54.840 0.011 0.000 0.745 88 L CB -0.394 41.670 42.059 0.008 0.000 0.894 88 L HN -0.050 nan 8.230 nan 0.000 0.432 89 V N -0.441 119.467 119.914 -0.010 0.000 2.343 89 V HA -0.344 3.777 4.120 0.001 0.000 0.247 89 V C 2.542 178.634 176.094 -0.004 0.000 1.051 89 V CA 2.109 64.404 62.300 -0.009 0.000 1.036 89 V CB -0.723 31.090 31.823 -0.017 0.000 0.654 89 V HN 0.647 nan 8.190 nan 0.000 0.451 90 Q N 0.012 119.800 119.800 -0.021 0.000 2.016 90 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 90 Q C 2.286 178.318 176.000 0.053 0.000 0.978 90 Q CA 1.766 57.560 55.803 -0.015 0.000 0.833 90 Q CB -0.368 28.313 28.738 -0.096 0.000 0.895 90 Q HN 0.596 nan 8.270 nan 0.000 0.427 91 A N 0.599 123.477 122.820 0.096 0.000 2.084 91 A HA -0.209 4.111 4.320 0.001 0.000 0.221 91 A C 2.126 179.765 177.584 0.092 0.000 1.161 91 A CA 1.757 53.905 52.037 0.184 0.000 0.653 91 A CB -0.828 18.294 19.000 0.203 0.000 0.802 91 A HN 0.576 nan 8.150 nan 0.000 0.457 92 A N -0.200 122.651 122.820 0.053 0.000 1.854 92 A HA -0.148 4.172 4.320 0.001 0.000 0.214 92 A C 2.078 179.678 177.584 0.027 0.000 1.192 92 A CA 1.375 53.429 52.037 0.029 0.000 0.611 92 A CB -0.634 18.375 19.000 0.015 0.000 0.832 92 A HN 0.657 nan 8.150 nan 0.000 0.442 93 Q N -0.518 119.300 119.800 0.029 0.000 2.226 93 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 93 Q C 2.054 178.076 176.000 0.037 0.000 0.975 93 Q CA 1.475 57.294 55.803 0.026 0.000 0.866 93 Q CB -0.439 28.312 28.738 0.022 0.000 0.915 93 Q HN 0.675 nan 8.270 nan 0.000 0.440 94 M N 0.384 120.018 119.600 0.056 0.000 2.099 94 M HA -0.127 4.353 4.480 0.001 0.000 0.262 94 M C 2.022 178.347 176.300 0.041 0.000 1.067 94 M CA 1.414 56.754 55.300 0.065 0.000 1.124 94 M CB -0.206 32.460 32.600 0.110 0.000 1.353 94 M HN 0.205 nan 8.290 nan 0.000 0.410 95 L N -0.254 120.986 121.223 0.029 0.000 2.217 95 L HA -0.179 4.161 4.340 0.001 0.000 0.211 95 L C 2.624 179.497 176.870 0.005 0.000 1.107 95 L CA 1.005 55.848 54.840 0.005 0.000 0.783 95 L CB -0.600 41.451 42.059 -0.013 0.000 0.919 95 L HN 0.408 nan 8.230 nan 0.000 0.442 96 Q N 0.034 119.842 119.800 0.012 0.000 2.061 96 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 96 Q C 2.206 178.217 176.000 0.019 0.000 0.984 96 Q CA 2.362 58.172 55.803 0.012 0.000 0.846 96 Q CB 0.071 28.817 28.738 0.013 0.000 0.902 96 Q HN 0.573 nan 8.270 nan 0.000 0.421 97 S N -0.322 115.394 115.700 0.026 0.000 2.414 97 S HA -0.034 4.436 4.470 0.001 0.000 0.227 97 S C 0.152 174.779 174.600 0.044 0.000 1.022 97 S CA 0.747 58.967 58.200 0.032 0.000 0.958 97 S CB 0.215 63.434 63.200 0.032 0.000 0.797 97 S HN 0.406 nan 8.310 nan 0.000 0.493 98 D N 0.487 120.915 120.400 0.047 0.000 2.478 98 D HA 0.382 5.022 4.640 0.001 0.000 0.240 98 D C -2.796 173.535 176.300 0.051 0.000 1.364 98 D CA -1.823 52.222 54.000 0.074 0.000 0.987 98 D CB 1.746 42.592 40.800 0.077 0.000 1.328 98 D HN -0.229 nan 8.370 nan 0.000 0.584 99 P HA 0.080 nan 4.420 nan 0.000 0.245 99 P C 0.031 177.157 177.300 -0.290 0.000 1.212 99 P CA 0.566 63.585 63.100 -0.136 0.000 0.774 99 P CB 0.066 31.640 31.700 -0.211 0.000 0.999 100 Y N -2.107 118.192 120.300 -0.002 0.000 2.481 100 Y HA 0.247 4.797 4.550 0.001 0.000 0.247 100 Y C 1.144 177.038 175.900 -0.010 0.000 1.151 100 Y CA -0.279 57.818 58.100 -0.004 0.000 1.238 100 Y CB -0.037 38.421 38.460 -0.002 0.000 1.179 100 Y HN -0.223 nan 8.280 nan 0.000 0.524 101 S N 0.410 116.163 115.700 0.088 0.000 2.555 101 S HA 0.022 4.492 4.470 0.001 0.000 0.293 101 S C 1.379 175.976 174.600 -0.005 0.000 1.248 101 S CA -0.117 58.105 58.200 0.035 0.000 1.096 101 S CB 0.438 63.646 63.200 0.013 0.000 0.881 101 S HN 0.220 nan 8.310 nan 0.000 0.498 102 V N 8.384 128.293 119.914 -0.008 0.000 2.379 102 V HA -0.015 4.106 4.120 0.001 0.000 0.245 102 V C -0.859 175.173 176.094 -0.102 0.000 1.044 102 V CA 1.284 63.566 62.300 -0.030 0.000 1.036 102 V CB -1.114 30.706 31.823 -0.004 0.000 0.664 102 V HN 0.669 nan 8.190 nan 0.000 0.453 103 P HA -0.116 nan 4.420 nan 0.000 0.217 103 P C 1.581 178.569 177.300 -0.519 0.000 1.150 103 P CA 1.811 64.719 63.100 -0.320 0.000 0.832 103 P CB -0.105 31.438 31.700 -0.263 0.000 0.787 104 A N -0.431 122.222 122.820 -0.279 0.000 2.015 104 A HA -0.155 4.166 4.320 0.001 0.000 0.219 104 A C 2.195 179.719 177.584 -0.099 0.000 1.163 104 A CA 1.208 53.153 52.037 -0.154 0.000 0.646 104 A CB -0.905 18.084 19.000 -0.018 0.000 0.806 104 A HN 0.070 nan 8.150 nan 0.000 0.448 105 R N -0.181 120.252 120.500 -0.112 0.000 2.115 105 R HA -0.062 4.279 4.340 0.001 0.000 0.226 105 R C 1.227 177.478 176.300 -0.083 0.000 1.100 105 R CA 1.320 57.378 56.100 -0.071 0.000 0.980 105 R CB -0.148 30.118 30.300 -0.057 0.000 0.875 105 R HN 0.460 nan 8.270 nan 0.000 0.445 106 D N -0.447 119.861 120.400 -0.154 0.000 2.149 106 D HA -0.140 4.500 4.640 0.001 0.000 0.201 106 D C 1.522 177.826 176.300 0.008 0.000 0.972 106 D CA 1.140 55.062 54.000 -0.130 0.000 0.835 106 D CB -0.127 40.561 40.800 -0.187 0.000 0.966 106 D HN 0.189 nan 8.370 nan 0.000 0.476 107 Y N 1.137 121.425 120.300 -0.021 0.000 2.274 107 Y HA -0.048 4.502 4.550 0.001 0.000 0.290 107 Y C 2.446 178.336 175.900 -0.017 0.000 1.145 107 Y CA -0.024 58.067 58.100 -0.015 0.000 1.203 107 Y CB -0.757 37.698 38.460 -0.008 0.000 0.984 107 Y HN 0.001 nan 8.280 nan 0.000 0.533 108 L N -1.178 120.123 121.223 0.129 0.000 2.027 108 L HA -0.214 4.127 4.340 0.001 0.000 0.206 108 L C 2.034 178.928 176.870 0.040 0.000 1.074 108 L CA 1.034 55.913 54.840 0.065 0.000 0.745 108 L CB -0.431 41.646 42.059 0.031 0.000 0.898 108 L HN 0.169 nan 8.230 nan 0.000 0.433 109 I N 0.305 120.887 120.570 0.019 0.000 2.133 109 I HA -0.257 3.913 4.170 0.001 0.000 0.238 109 I C 2.209 178.337 176.117 0.019 0.000 1.074 109 I CA 1.375 62.677 61.300 0.003 0.000 1.342 109 I CB -1.290 36.682 38.000 -0.047 0.000 1.053 109 I HN 0.193 nan 8.210 nan 0.000 0.404 110 D N 0.726 121.145 120.400 0.031 0.000 2.149 110 D HA -0.144 4.497 4.640 0.001 0.000 0.198 110 D C 2.294 178.616 176.300 0.037 0.000 0.990 110 D CA 1.532 55.555 54.000 0.039 0.000 0.839 110 D CB -0.614 40.227 40.800 0.067 0.000 0.948 110 D HN 0.421 nan 8.370 nan 0.000 0.460 111 G N -0.322 108.505 108.800 0.045 0.000 2.403 111 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 111 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 111 G C 1.806 176.721 174.900 0.025 0.000 1.154 111 G CA 0.666 45.783 45.100 0.028 0.000 0.784 111 G HN 0.224 nan 8.290 nan 0.000 0.538 112 S N -0.341 115.376 115.700 0.028 0.000 2.387 112 S HA -0.014 4.457 4.470 0.001 0.000 0.226 112 S C 2.245 176.864 174.600 0.031 0.000 1.026 112 S CA 0.718 58.934 58.200 0.027 0.000 0.972 112 S CB -0.103 63.113 63.200 0.027 0.000 0.814 112 S HN 0.401 nan 8.310 nan 0.000 0.477 113 R N 0.760 121.278 120.500 0.031 0.000 2.115 113 R HA -0.049 4.291 4.340 0.001 0.000 0.226 113 R C 2.362 178.679 176.300 0.028 0.000 1.100 113 R CA 1.201 57.320 56.100 0.032 0.000 0.980 113 R CB -0.590 29.725 30.300 0.025 0.000 0.875 113 R HN 0.442 nan 8.270 nan 0.000 0.445 114 G N 1.096 109.911 108.800 0.024 0.000 2.402 114 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 114 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 114 G C 1.455 176.371 174.900 0.028 0.000 1.162 114 G CA 0.665 45.779 45.100 0.023 0.000 0.777 114 G HN 0.246 nan 8.290 nan 0.000 0.539 115 I N 0.120 120.706 120.570 0.027 0.000 2.315 115 I HA -0.093 4.078 4.170 0.001 0.000 0.248 115 I C 2.522 178.662 176.117 0.038 0.000 1.117 115 I CA 0.407 61.724 61.300 0.028 0.000 1.404 115 I CB -0.140 37.872 38.000 0.021 0.000 1.071 115 I HN 0.159 nan 8.210 nan 0.000 0.419 116 L N 0.125 121.373 121.223 0.042 0.000 2.056 116 L HA -0.126 4.214 4.340 0.001 0.000 0.207 116 L C 2.467 179.376 176.870 0.064 0.000 1.078 116 L CA 1.878 56.752 54.840 0.057 0.000 0.749 116 L CB -0.840 41.257 42.059 0.063 0.000 0.901 116 L HN 0.035 nan 8.230 nan 0.000 0.433 117 S N -0.177 115.553 115.700 0.051 0.000 2.371 117 S HA -0.038 4.432 4.470 0.001 0.000 0.224 117 S C 1.867 176.499 174.600 0.053 0.000 1.029 117 S CA 0.923 59.152 58.200 0.047 0.000 0.978 117 S CB -0.742 62.475 63.200 0.028 0.000 0.833 117 S HN 0.689 nan 8.310 nan 0.000 0.466 118 G N 0.957 109.787 108.800 0.050 0.000 2.422 118 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 118 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 118 G C 1.458 176.402 174.900 0.073 0.000 1.146 118 G CA 1.480 46.616 45.100 0.059 0.000 0.769 118 G HN 0.458 nan 8.290 nan 0.000 0.547 119 T N 0.790 115.385 114.554 0.067 0.000 2.701 119 T HA -0.148 4.202 4.350 0.001 0.000 0.263 119 T C 2.777 177.526 174.700 0.082 0.000 1.040 119 T CA 1.894 64.034 62.100 0.067 0.000 1.147 119 T CB -0.459 68.439 68.868 0.050 0.000 0.865 119 T HN 0.442 nan 8.240 nan 0.000 0.426 120 S N 1.693 117.451 115.700 0.097 0.000 2.380 120 S HA -0.238 4.232 4.470 0.001 0.000 0.229 120 S C 1.648 176.319 174.600 0.118 0.000 1.043 120 S CA 2.011 60.287 58.200 0.127 0.000 1.038 120 S CB -0.697 62.593 63.200 0.150 0.000 0.872 120 S HN 0.408 nan 8.310 nan 0.000 0.456 121 D N 1.014 121.470 120.400 0.094 0.000 2.144 121 D HA -0.034 4.606 4.640 0.001 0.000 0.199 121 D C 1.880 178.235 176.300 0.091 0.000 0.984 121 D CA 0.812 54.861 54.000 0.082 0.000 0.834 121 D CB -0.604 40.229 40.800 0.056 0.000 0.955 121 D HN 0.341 nan 8.370 nan 0.000 0.465 122 L N 0.379 121.662 121.223 0.100 0.000 2.017 122 L HA -0.080 4.261 4.340 0.001 0.000 0.208 122 L C 2.293 179.246 176.870 0.139 0.000 1.073 122 L CA 1.263 56.175 54.840 0.121 0.000 0.745 122 L CB -0.560 41.580 42.059 0.134 0.000 0.894 122 L HN 0.043 nan 8.230 nan 0.000 0.432 123 L N -1.820 119.478 121.223 0.124 0.000 2.056 123 L HA -0.238 4.102 4.340 0.001 0.000 0.207 123 L C 2.450 179.443 176.870 0.204 0.000 1.078 123 L CA 0.848 55.779 54.840 0.152 0.000 0.749 123 L CB -0.587 41.538 42.059 0.110 0.000 0.901 123 L HN 0.247 nan 8.230 nan 0.000 0.433 124 L N -0.441 120.888 121.223 0.176 0.000 1.989 124 L HA -0.222 4.119 4.340 0.001 0.000 0.211 124 L C 2.694 179.647 176.870 0.137 0.000 1.071 124 L CA 2.141 57.089 54.840 0.180 0.000 0.749 124 L CB -1.300 40.865 42.059 0.177 0.000 0.890 124 L HN 0.374 nan 8.230 nan 0.000 0.431 125 T N -0.010 114.615 114.554 0.119 0.000 2.635 125 T HA -0.278 4.072 4.350 0.001 0.000 0.267 125 T C 1.640 176.399 174.700 0.098 0.000 1.040 125 T CA 1.754 63.901 62.100 0.079 0.000 1.156 125 T CB -0.637 68.270 68.868 0.064 0.000 0.863 125 T HN 0.174 nan 8.240 nan 0.000 0.430 126 F N 2.117 122.077 119.950 0.017 0.000 2.065 126 F HA -0.167 4.361 4.527 0.001 0.000 0.298 126 F C 2.162 177.968 175.800 0.009 0.000 1.112 126 F CA 1.810 59.818 58.000 0.014 0.000 1.212 126 F CB -0.685 38.332 39.000 0.028 0.000 0.975 126 F HN 0.144 nan 8.300 nan 0.000 0.476 127 D N -0.302 120.158 120.400 0.100 0.000 2.123 127 D HA -0.211 4.430 4.640 0.001 0.000 0.196 127 D C 2.072 178.319 176.300 -0.088 0.000 0.992 127 D CA 1.862 55.863 54.000 0.002 0.000 0.833 127 D CB -0.171 40.693 40.800 0.106 0.000 0.954 127 D HN 0.509 nan 8.370 nan 0.000 0.455 128 E N 0.025 120.191 120.200 -0.056 0.000 2.085 128 E HA -0.212 4.139 4.350 0.001 0.000 0.194 128 E C 2.188 178.711 176.600 -0.128 0.000 0.994 128 E CA 0.990 57.343 56.400 -0.079 0.000 0.801 128 E CB -0.225 29.443 29.700 -0.053 0.000 0.743 128 E HN 0.387 nan 8.360 nan 0.000 0.453 129 A N 1.844 124.557 122.820 -0.178 0.000 1.877 129 A HA -0.212 4.108 4.320 0.001 0.000 0.216 129 A C 2.055 179.492 177.584 -0.245 0.000 1.186 129 A CA 1.235 53.142 52.037 -0.217 0.000 0.620 129 A CB -0.278 18.570 19.000 -0.253 0.000 0.822 129 A HN 0.064 nan 8.150 nan 0.000 0.443 130 E N 0.048 120.047 120.200 -0.335 0.000 2.033 130 E HA -0.163 4.188 4.350 0.001 0.000 0.199 130 E C 2.235 178.741 176.600 -0.158 0.000 1.011 130 E CA 1.548 57.782 56.400 -0.278 0.000 0.815 130 E CB -0.990 28.531 29.700 -0.297 0.000 0.755 130 E HN 0.367 nan 8.360 nan 0.000 0.451 131 V N 1.581 121.418 119.914 -0.127 0.000 2.324 131 V HA -0.272 3.849 4.120 0.001 0.000 0.250 131 V C 2.453 178.501 176.094 -0.077 0.000 1.060 131 V CA 1.904 64.153 62.300 -0.085 0.000 1.042 131 V CB -0.550 31.228 31.823 -0.074 0.000 0.650 131 V HN 0.212 nan 8.190 nan 0.000 0.450 132 R N -0.084 120.361 120.500 -0.091 0.000 2.159 132 R HA -0.156 4.184 4.340 0.001 0.000 0.237 132 R C 2.364 178.619 176.300 -0.075 0.000 1.131 132 R CA 1.239 57.292 56.100 -0.078 0.000 0.982 132 R CB -0.244 29.995 30.300 -0.102 0.000 0.868 132 R HN 0.568 nan 8.270 nan 0.000 0.453 133 K N 0.243 120.588 120.400 -0.091 0.000 2.097 133 K HA -0.082 4.239 4.320 0.001 0.000 0.205 133 K C 2.050 178.615 176.600 -0.057 0.000 1.050 133 K CA 1.124 57.364 56.287 -0.079 0.000 0.938 133 K CB -0.067 32.377 32.500 -0.093 0.000 0.718 133 K HN 0.183 nan 8.250 nan 0.000 0.442 134 I N 1.450 121.987 120.570 -0.054 0.000 2.202 134 I HA -0.259 3.911 4.170 0.001 0.000 0.242 134 I C 2.284 178.383 176.117 -0.030 0.000 1.091 134 I CA 0.989 62.265 61.300 -0.039 0.000 1.368 134 I CB -0.379 37.599 38.000 -0.037 0.000 1.058 134 I HN 0.071 nan 8.210 nan 0.000 0.410 135 I N 0.770 121.324 120.570 -0.028 0.000 2.194 135 I HA -0.315 3.855 4.170 0.001 0.000 0.246 135 I C 2.707 178.818 176.117 -0.010 0.000 1.093 135 I CA 1.745 63.037 61.300 -0.014 0.000 1.355 135 I CB -1.031 36.967 38.000 -0.003 0.000 1.046 135 I HN 0.305 nan 8.210 nan 0.000 0.413 136 R N 0.490 120.980 120.500 -0.017 0.000 2.070 136 R HA -0.129 4.212 4.340 0.001 0.000 0.233 136 R C 2.442 178.734 176.300 -0.014 0.000 1.137 136 R CA 1.358 57.450 56.100 -0.013 0.000 0.945 136 R CB -0.539 29.747 30.300 -0.024 0.000 0.845 136 R HN 0.168 nan 8.270 nan 0.000 0.430 137 V N 0.581 120.481 119.914 -0.023 0.000 2.324 137 V HA -0.386 3.734 4.120 0.001 0.000 0.250 137 V C 2.486 178.570 176.094 -0.016 0.000 1.060 137 V CA 1.871 64.156 62.300 -0.025 0.000 1.042 137 V CB -0.436 31.369 31.823 -0.030 0.000 0.650 137 V HN 0.534 nan 8.190 nan 0.000 0.450 138 C N -0.592 118.701 119.300 -0.012 0.000 2.432 138 C HA -0.148 4.312 4.460 0.001 0.000 0.277 138 C C 2.715 177.708 174.990 0.004 0.000 1.249 138 C CA 0.965 59.980 59.018 -0.005 0.000 1.725 138 C CB -0.983 26.753 27.740 -0.007 0.000 2.028 138 C HN 0.532 nan 8.230 nan 0.000 0.477 139 K N 0.451 120.854 120.400 0.006 0.000 2.152 139 K HA -0.095 4.225 4.320 0.001 0.000 0.206 139 K C 2.157 178.771 176.600 0.023 0.000 1.048 139 K CA 1.547 57.844 56.287 0.016 0.000 0.933 139 K CB -0.449 32.062 32.500 0.018 0.000 0.721 139 K HN 0.632 nan 8.250 nan 0.000 0.447 140 G N 1.713 110.522 108.800 0.015 0.000 2.414 140 G HA2 -0.208 3.752 3.960 0.001 0.000 0.215 140 G HA3 -0.208 3.752 3.960 0.001 0.000 0.215 140 G C 1.413 176.338 174.900 0.041 0.000 1.188 140 G CA 0.446 45.557 45.100 0.018 0.000 0.783 140 G HN 0.046 nan 8.290 nan 0.000 0.537 141 I N 0.632 121.218 120.570 0.026 0.000 2.163 141 I HA -0.106 4.064 4.170 0.001 0.000 0.243 141 I C 2.719 178.883 176.117 0.080 0.000 1.085 141 I CA 0.654 61.984 61.300 0.049 0.000 1.347 141 I CB -1.252 36.762 38.000 0.022 0.000 1.044 141 I HN 0.059 nan 8.210 nan 0.000 0.408 142 L N 0.929 122.183 121.223 0.052 0.000 1.990 142 L HA -0.251 4.089 4.340 0.001 0.000 0.213 142 L C 2.616 179.525 176.870 0.065 0.000 1.072 142 L CA 1.973 56.840 54.840 0.046 0.000 0.755 142 L CB -1.100 40.975 42.059 0.027 0.000 0.889 142 L HN 0.282 nan 8.230 nan 0.000 0.432 143 E N -1.817 118.429 120.200 0.077 0.000 2.038 143 E HA -0.313 4.037 4.350 0.001 0.000 0.195 143 E C 2.267 178.952 176.600 0.141 0.000 1.000 143 E CA 1.538 57.994 56.400 0.093 0.000 0.803 143 E CB -0.418 29.337 29.700 0.093 0.000 0.750 143 E HN 0.487 nan 8.360 nan 0.000 0.448 144 Y N 0.503 120.820 120.300 0.028 0.000 2.333 144 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 144 Y C 1.780 177.769 175.900 0.149 0.000 1.144 144 Y CA 1.169 59.298 58.100 0.047 0.000 1.228 144 Y CB -0.036 38.393 38.460 -0.052 0.000 0.985 144 Y HN 0.096 nan 8.280 nan 0.000 0.542 145 L N -1.220 120.088 121.223 0.141 0.000 2.191 145 L HA -0.257 4.084 4.340 0.001 0.000 0.212 145 L C 2.200 179.096 176.870 0.043 0.000 1.103 145 L CA 1.682 56.599 54.840 0.130 0.000 0.769 145 L CB -0.715 41.395 42.059 0.084 0.000 0.908 145 L HN 0.146 nan 8.230 nan 0.000 0.438 146 T N -0.778 113.786 114.554 0.016 0.000 2.833 146 T HA -0.125 4.225 4.350 0.001 0.000 0.269 146 T C 1.833 176.494 174.700 -0.066 0.000 1.054 146 T CA 1.199 63.287 62.100 -0.021 0.000 1.135 146 T CB -0.087 68.781 68.868 0.001 0.000 0.869 146 T HN 0.136 nan 8.240 nan 0.000 0.466 147 V N 1.553 121.407 119.914 -0.101 0.000 3.141 147 V HA 0.010 4.130 4.120 0.001 0.000 0.265 147 V C 2.747 178.684 176.094 -0.262 0.000 1.126 147 V CA 0.896 63.105 62.300 -0.153 0.000 1.141 147 V CB -1.293 30.386 31.823 -0.240 0.000 0.743 147 V HN 0.471 nan 8.190 nan 0.000 0.492 148 A N 1.514 124.131 122.820 -0.338 0.000 1.978 148 A HA -0.254 4.067 4.320 0.001 0.000 0.220 148 A C 2.177 179.521 177.584 -0.400 0.000 1.170 148 A CA 1.865 53.508 52.037 -0.657 0.000 0.636 148 A CB -0.406 18.345 19.000 -0.414 0.000 0.810 148 A HN 0.795 nan 8.150 nan 0.000 0.448 149 E N -0.670 119.381 120.200 -0.248 0.000 2.494 149 E HA 0.116 4.467 4.350 0.001 0.000 0.193 149 E C 0.827 177.346 176.600 -0.136 0.000 1.074 149 E CA 0.649 56.925 56.400 -0.205 0.000 0.867 149 E CB 0.068 29.671 29.700 -0.161 0.000 0.924 149 E HN 0.252 nan 8.360 nan 0.000 0.502 150 V N 0.826 120.664 119.914 -0.127 0.000 3.621 150 V HA 0.056 4.177 4.120 0.001 0.000 0.263 150 V C 0.531 176.613 176.094 -0.021 0.000 1.272 150 V CA 0.038 62.306 62.300 -0.054 0.000 1.080 150 V CB 1.165 32.960 31.823 -0.046 0.000 0.816 150 V HN 0.153 nan 8.190 nan 0.000 0.451 151 V N 1.819 121.691 119.914 -0.071 0.000 2.479 151 V HA 0.146 4.266 4.120 0.001 0.000 0.281 151 V C 0.919 177.092 176.094 0.131 0.000 1.031 151 V CA 0.518 62.806 62.300 -0.020 0.000 1.038 151 V CB 0.554 32.296 31.823 -0.135 0.000 0.981 151 V HN 0.562 nan 8.190 nan 0.000 0.478 152 E N 2.009 122.258 120.200 0.082 0.000 2.571 152 E HA 0.113 4.463 4.350 0.001 0.000 0.222 152 E C 0.516 177.064 176.600 -0.087 0.000 0.904 152 E CA 0.180 56.592 56.400 0.021 0.000 1.157 152 E CB 1.301 31.014 29.700 0.022 0.000 1.158 152 E HN 0.793 nan 8.360 nan 0.000 0.540 153 T N -2.387 112.148 114.554 -0.032 0.000 2.893 153 T HA 0.316 4.667 4.350 0.001 0.000 0.291 153 T C 1.102 175.796 174.700 -0.011 0.000 1.028 153 T CA -0.796 61.281 62.100 -0.038 0.000 0.995 153 T CB 1.630 70.485 68.868 -0.022 0.000 1.051 153 T HN -0.247 nan 8.240 nan 0.000 0.470 154 M N 0.828 120.419 119.600 -0.014 0.000 2.202 154 M HA -0.098 4.383 4.480 0.001 0.000 0.262 154 M C 2.048 178.363 176.300 0.025 0.000 1.063 154 M CA 1.615 56.919 55.300 0.007 0.000 1.097 154 M CB -1.120 31.480 32.600 0.000 0.000 1.382 154 M HN 0.924 nan 8.290 nan 0.000 0.413 155 E N 0.576 120.788 120.200 0.020 0.000 2.077 155 E HA -0.216 4.135 4.350 0.001 0.000 0.193 155 E C 1.389 178.020 176.600 0.052 0.000 0.989 155 E CA 1.360 57.779 56.400 0.032 0.000 0.800 155 E CB 0.204 29.918 29.700 0.023 0.000 0.746 155 E HN 0.415 nan 8.360 nan 0.000 0.452 156 D N 0.539 120.970 120.400 0.051 0.000 2.097 156 D HA -0.160 4.481 4.640 0.001 0.000 0.197 156 D C 1.998 178.365 176.300 0.111 0.000 0.984 156 D CA 0.518 54.564 54.000 0.076 0.000 0.826 156 D CB -0.444 40.386 40.800 0.051 0.000 0.973 156 D HN 0.156 nan 8.370 nan 0.000 0.460 157 L N 0.959 122.232 121.223 0.083 0.000 2.081 157 L HA -0.171 4.170 4.340 0.001 0.000 0.212 157 L C 2.184 179.144 176.870 0.150 0.000 1.080 157 L CA 1.357 56.261 54.840 0.108 0.000 0.754 157 L CB -0.573 41.527 42.059 0.068 0.000 0.893 157 L HN -0.108 nan 8.230 nan 0.000 0.433 158 V N -1.022 118.956 119.914 0.108 0.000 2.307 158 V HA -0.288 3.833 4.120 0.001 0.000 0.245 158 V C 2.453 178.617 176.094 0.116 0.000 1.045 158 V CA 2.124 64.482 62.300 0.096 0.000 1.024 158 V CB -0.909 30.952 31.823 0.064 0.000 0.651 158 V HN 0.531 nan 8.190 nan 0.000 0.449 159 T N -0.916 113.715 114.554 0.128 0.000 2.622 159 T HA -0.276 4.074 4.350 0.001 0.000 0.266 159 T C 1.742 176.562 174.700 0.201 0.000 1.047 159 T CA 2.311 64.494 62.100 0.139 0.000 1.159 159 T CB -0.454 68.499 68.868 0.142 0.000 0.863 159 T HN 0.518 nan 8.240 nan 0.000 0.422 160 Y N 2.059 122.442 120.300 0.139 0.000 2.069 160 Y HA -0.271 4.279 4.550 0.001 0.000 0.278 160 Y C 2.698 178.723 175.900 0.208 0.000 1.175 160 Y CA 2.066 60.294 58.100 0.213 0.000 1.134 160 Y CB -0.930 37.586 38.460 0.093 0.000 0.965 160 Y HN 0.196 nan 8.280 nan 0.000 0.498 161 T N -0.054 114.644 114.554 0.240 0.000 2.720 161 T HA -0.180 4.170 4.350 0.001 0.000 0.268 161 T C 1.668 176.391 174.700 0.037 0.000 1.037 161 T CA 1.745 63.921 62.100 0.126 0.000 1.144 161 T CB -0.196 68.752 68.868 0.133 0.000 0.864 161 T HN 0.074 nan 8.240 nan 0.000 0.444 162 K N 1.211 121.634 120.400 0.040 0.000 2.283 162 K HA 0.111 4.431 4.320 0.001 0.000 0.202 162 K C 1.886 178.454 176.600 -0.052 0.000 1.048 162 K CA 0.858 57.146 56.287 0.001 0.000 0.948 162 K CB -0.327 32.182 32.500 0.015 0.000 0.742 162 K HN 0.373 nan 8.250 nan 0.000 0.458 163 N N -0.650 117.995 118.700 -0.091 0.000 2.349 163 N HA 0.004 4.744 4.740 0.001 0.000 0.180 163 N C 1.278 176.604 175.510 -0.306 0.000 1.024 163 N CA 0.195 53.103 53.050 -0.237 0.000 0.869 163 N CB 0.000 38.264 38.487 -0.372 0.000 1.022 163 N HN -0.053 nan 8.380 nan 0.000 0.433 164 L N 0.923 121.991 121.223 -0.260 0.000 2.027 164 L HA 0.112 4.453 4.340 0.001 0.000 0.206 164 L C 2.042 178.849 176.870 -0.106 0.000 1.074 164 L CA 1.645 56.368 54.840 -0.194 0.000 0.745 164 L CB -1.160 40.778 42.059 -0.202 0.000 0.898 164 L HN 0.187 nan 8.230 nan 0.000 0.433 165 G N -0.210 108.549 108.800 -0.067 0.000 2.553 165 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 165 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 165 G C -0.541 174.332 174.900 -0.044 0.000 1.195 165 G CA 1.152 46.232 45.100 -0.034 0.000 0.779 165 G HN 0.365 nan 8.290 nan 0.000 0.577 166 P HA -0.070 nan 4.420 nan 0.000 0.215 166 P C 2.178 179.439 177.300 -0.065 0.000 1.157 166 P CA 1.906 64.971 63.100 -0.059 0.000 0.874 166 P CB -0.546 31.111 31.700 -0.072 0.000 0.790 167 G N -0.490 108.254 108.800 -0.093 0.000 2.459 167 G HA2 -0.304 3.656 3.960 0.001 0.000 0.217 167 G HA3 -0.304 3.656 3.960 0.001 0.000 0.217 167 G C 1.533 176.401 174.900 -0.053 0.000 1.183 167 G CA 1.308 46.356 45.100 -0.088 0.000 0.776 167 G HN 0.169 nan 8.290 nan 0.000 0.552 168 M N 0.954 120.529 119.600 -0.043 0.000 2.260 168 M HA -0.035 4.445 4.480 0.001 0.000 0.261 168 M C 2.408 178.698 176.300 -0.017 0.000 1.066 168 M CA 1.713 57.001 55.300 -0.020 0.000 1.082 168 M CB -0.538 32.057 32.600 -0.007 0.000 1.388 168 M HN 0.192 nan 8.290 nan 0.000 0.419 169 T N -0.540 114.001 114.554 -0.022 0.000 2.809 169 T HA -0.097 4.254 4.350 0.001 0.000 0.260 169 T C 1.759 176.448 174.700 -0.018 0.000 1.039 169 T CA 1.383 63.473 62.100 -0.017 0.000 1.141 169 T CB -0.108 68.749 68.868 -0.018 0.000 0.869 169 T HN 0.424 nan 8.240 nan 0.000 0.437 170 K N 0.854 121.238 120.400 -0.026 0.000 2.032 170 K HA -0.075 4.245 4.320 0.001 0.000 0.209 170 K C 2.416 179.003 176.600 -0.022 0.000 1.048 170 K CA 1.357 57.628 56.287 -0.026 0.000 0.927 170 K CB -0.256 32.223 32.500 -0.035 0.000 0.712 170 K HN 0.262 nan 8.250 nan 0.000 0.441 171 M N 0.287 119.874 119.600 -0.022 0.000 2.080 171 M HA -0.193 4.287 4.480 0.001 0.000 0.260 171 M C 2.096 178.390 176.300 -0.011 0.000 1.068 171 M CA 1.966 57.256 55.300 -0.017 0.000 1.109 171 M CB -0.225 32.366 32.600 -0.015 0.000 1.342 171 M HN 0.293 nan 8.290 nan 0.000 0.405 172 A N 0.526 123.341 122.820 -0.008 0.000 1.917 172 A HA -0.236 4.085 4.320 0.001 0.000 0.219 172 A C 2.089 179.671 177.584 -0.003 0.000 1.182 172 A CA 2.151 54.186 52.037 -0.003 0.000 0.633 172 A CB -0.718 18.280 19.000 -0.002 0.000 0.819 172 A HN 0.585 nan 8.150 nan 0.000 0.448 173 K N -1.002 119.395 120.400 -0.006 0.000 2.026 173 K HA -0.118 4.202 4.320 0.001 0.000 0.208 173 K C 2.165 178.762 176.600 -0.004 0.000 1.048 173 K CA 1.867 58.151 56.287 -0.004 0.000 0.929 173 K CB -0.311 32.185 32.500 -0.007 0.000 0.713 173 K HN 0.568 nan 8.250 nan 0.000 0.439 174 M N 0.348 119.943 119.600 -0.008 0.000 2.159 174 M HA -0.162 4.318 4.480 0.001 0.000 0.263 174 M C 1.996 178.293 176.300 -0.005 0.000 1.063 174 M CA 1.132 56.426 55.300 -0.010 0.000 1.110 174 M CB -0.315 32.275 32.600 -0.018 0.000 1.374 174 M HN 0.076 nan 8.290 nan 0.000 0.411 175 I N 0.816 121.384 120.570 -0.003 0.000 2.202 175 I HA -0.237 3.933 4.170 0.001 0.000 0.242 175 I C 2.068 178.190 176.117 0.009 0.000 1.091 175 I CA 1.741 63.042 61.300 0.002 0.000 1.368 175 I CB -1.348 36.653 38.000 0.002 0.000 1.058 175 I HN 0.331 nan 8.210 nan 0.000 0.410 176 D N 0.851 121.256 120.400 0.008 0.000 2.117 176 D HA -0.202 4.438 4.640 0.001 0.000 0.197 176 D C 1.919 178.228 176.300 0.015 0.000 0.987 176 D CA 1.196 55.203 54.000 0.012 0.000 0.829 176 D CB 0.096 40.902 40.800 0.009 0.000 0.961 176 D HN 0.361 nan 8.370 nan 0.000 0.460 177 E N -0.656 119.551 120.200 0.011 0.000 2.418 177 E HA -0.131 4.219 4.350 0.001 0.000 0.197 177 E C 1.825 178.436 176.600 0.019 0.000 1.026 177 E CA 0.231 56.640 56.400 0.014 0.000 0.862 177 E CB 0.194 29.900 29.700 0.010 0.000 0.799 177 E HN 0.131 nan 8.360 nan 0.000 0.518 178 R N 1.729 122.240 120.500 0.018 0.000 2.055 178 R HA -0.104 4.236 4.340 0.001 0.000 0.221 178 R C 2.239 178.563 176.300 0.039 0.000 1.154 178 R CA 1.726 57.841 56.100 0.024 0.000 0.975 178 R CB -0.430 29.878 30.300 0.013 0.000 0.869 178 R HN 0.069 nan 8.270 nan 0.000 0.437 179 Q N 0.379 120.202 119.800 0.038 0.000 2.197 179 Q HA -0.225 4.116 4.340 0.001 0.000 0.207 179 Q C 1.790 177.820 176.000 0.051 0.000 0.984 179 Q CA 2.142 57.975 55.803 0.050 0.000 0.869 179 Q CB -0.650 28.113 28.738 0.042 0.000 0.906 179 Q HN 0.569 nan 8.270 nan 0.000 0.426 180 Q N -0.265 119.559 119.800 0.040 0.000 2.437 180 Q HA -0.134 4.206 4.340 0.001 0.000 0.210 180 Q C 1.168 177.194 176.000 0.043 0.000 0.972 180 Q CA 1.031 56.855 55.803 0.036 0.000 0.903 180 Q CB 0.246 29.000 28.738 0.027 0.000 0.967 180 Q HN 0.511 nan 8.270 nan 0.000 0.486 181 E N -0.327 119.905 120.200 0.054 0.000 2.372 181 E HA 0.114 4.465 4.350 0.001 0.000 0.201 181 E C 0.201 176.857 176.600 0.094 0.000 0.938 181 E CA -0.114 56.324 56.400 0.063 0.000 0.944 181 E CB 0.380 30.117 29.700 0.062 0.000 0.937 181 E HN 0.339 nan 8.360 nan 0.000 0.495 182 L N 2.046 123.334 121.223 0.109 0.000 2.543 182 L HA -0.067 4.273 4.340 0.001 0.000 0.285 182 L C 1.769 178.740 176.870 0.169 0.000 1.236 182 L CA 0.602 55.540 54.840 0.164 0.000 0.871 182 L CB 0.379 42.535 42.059 0.162 0.000 1.121 182 L HN 0.178 nan 8.230 nan 0.000 0.501 183 T N -2.539 112.168 114.554 0.255 0.000 3.023 183 T HA 0.022 4.372 4.350 0.001 0.000 0.249 183 T C 0.629 175.376 174.700 0.078 0.000 1.050 183 T CA -0.057 62.138 62.100 0.158 0.000 1.088 183 T CB -0.112 68.841 68.868 0.142 0.000 0.946 183 T HN 0.491 nan 8.240 nan 0.000 0.480 184 H N 2.170 121.261 119.070 0.034 0.000 3.109 184 H HA 0.459 5.016 4.556 0.001 0.000 0.266 184 H C 1.287 176.537 175.328 -0.131 0.000 1.334 184 H CA -0.536 55.451 56.048 -0.101 0.000 1.456 184 H CB 0.728 30.322 29.762 -0.280 0.000 1.587 184 H HN 0.190 nan 8.280 nan 0.000 0.500 185 Q N 2.108 121.904 119.800 -0.007 0.000 2.325 185 Q HA -0.229 4.111 4.340 0.001 0.000 0.211 185 Q C 1.073 177.063 176.000 -0.017 0.000 0.988 185 Q CA 1.760 57.561 55.803 -0.003 0.000 0.887 185 Q CB 0.155 28.886 28.738 -0.012 0.000 0.915 185 Q HN 0.769 nan 8.270 nan 0.000 0.440 186 E N -1.356 118.791 120.200 -0.088 0.000 2.047 186 E HA -0.185 4.166 4.350 0.001 0.000 0.191 186 E C 1.862 178.466 176.600 0.007 0.000 0.987 186 E CA 1.250 57.600 56.400 -0.084 0.000 0.799 186 E CB -0.164 29.438 29.700 -0.163 0.000 0.752 186 E HN 0.555 nan 8.360 nan 0.000 0.449 187 H N 0.826 119.942 119.070 0.077 0.000 2.423 187 H HA 0.056 4.613 4.556 0.001 0.000 0.297 187 H C 2.039 177.390 175.328 0.038 0.000 1.075 187 H CA 0.912 56.986 56.048 0.042 0.000 1.342 187 H CB -0.171 29.605 29.762 0.023 0.000 1.395 187 H HN 0.118 nan 8.280 nan 0.000 0.530 188 R N 0.301 120.886 120.500 0.142 0.000 2.096 188 R HA -0.056 4.284 4.340 0.001 0.000 0.235 188 R C 2.357 178.696 176.300 0.065 0.000 1.127 188 R CA 1.147 57.302 56.100 0.092 0.000 0.968 188 R CB -0.374 29.970 30.300 0.072 0.000 0.861 188 R HN 0.098 nan 8.270 nan 0.000 0.440 189 V N 1.562 121.510 119.914 0.057 0.000 2.295 189 V HA -0.260 3.861 4.120 0.001 0.000 0.246 189 V C 2.375 178.494 176.094 0.042 0.000 1.049 189 V CA 1.821 64.146 62.300 0.041 0.000 1.024 189 V CB -0.401 31.442 31.823 0.033 0.000 0.648 189 V HN 0.291 nan 8.190 nan 0.000 0.447 190 M N -0.844 118.789 119.600 0.055 0.000 2.117 190 M HA -0.172 4.308 4.480 0.001 0.000 0.262 190 M C 2.188 178.508 176.300 0.033 0.000 1.065 190 M CA 1.925 57.251 55.300 0.044 0.000 1.114 190 M CB -0.480 32.153 32.600 0.056 0.000 1.361 190 M HN 0.259 nan 8.290 nan 0.000 0.408 191 L N -0.597 120.651 121.223 0.041 0.000 1.994 191 L HA -0.206 4.135 4.340 0.001 0.000 0.208 191 L C 2.470 179.354 176.870 0.023 0.000 1.071 191 L CA 1.204 56.061 54.840 0.029 0.000 0.745 191 L CB -0.851 41.230 42.059 0.036 0.000 0.892 191 L HN 0.170 nan 8.230 nan 0.000 0.431 192 V N 0.235 120.165 119.914 0.027 0.000 2.255 192 V HA -0.295 3.826 4.120 0.001 0.000 0.247 192 V C 2.278 178.382 176.094 0.017 0.000 1.051 192 V CA 2.015 64.328 62.300 0.021 0.000 1.018 192 V CB -0.808 31.029 31.823 0.023 0.000 0.641 192 V HN 0.499 nan 8.190 nan 0.000 0.445 193 N N 0.195 118.905 118.700 0.018 0.000 2.069 193 N HA -0.142 4.599 4.740 0.001 0.000 0.191 193 N C 2.126 177.641 175.510 0.009 0.000 1.031 193 N CA 1.828 54.886 53.050 0.013 0.000 0.852 193 N CB -0.491 38.005 38.487 0.014 0.000 1.018 193 N HN 0.405 nan 8.380 nan 0.000 0.423 194 S N 1.123 116.828 115.700 0.008 0.000 2.351 194 S HA -0.123 4.347 4.470 0.001 0.000 0.220 194 S C 1.949 176.549 174.600 0.001 0.000 1.035 194 S CA 1.118 59.319 58.200 0.001 0.000 1.031 194 S CB -0.239 62.961 63.200 -0.000 0.000 0.928 194 S HN 0.184 nan 8.310 nan 0.000 0.433 195 M N 2.576 122.178 119.600 0.005 0.000 2.082 195 M HA -0.106 4.375 4.480 0.001 0.000 0.258 195 M C 1.633 177.937 176.300 0.006 0.000 1.069 195 M CA 1.486 56.789 55.300 0.005 0.000 1.102 195 M CB -1.096 31.508 32.600 0.007 0.000 1.336 195 M HN 0.194 nan 8.290 nan 0.000 0.404 196 N N -0.916 117.789 118.700 0.008 0.000 2.043 196 N HA -0.148 4.592 4.740 0.001 0.000 0.193 196 N C 1.585 177.100 175.510 0.008 0.000 1.037 196 N CA 2.264 55.320 53.050 0.009 0.000 0.851 196 N CB -0.578 37.916 38.487 0.011 0.000 1.027 196 N HN 0.431 nan 8.380 nan 0.000 0.422 197 T N 1.509 116.066 114.554 0.006 0.000 2.699 197 T HA -0.098 4.252 4.350 0.001 0.000 0.268 197 T C 2.164 176.866 174.700 0.002 0.000 1.036 197 T CA 1.124 63.226 62.100 0.003 0.000 1.147 197 T CB -0.307 68.559 68.868 -0.003 0.000 0.862 197 T HN 0.029 nan 8.240 nan 0.000 0.446 198 V N 1.289 121.204 119.914 0.001 0.000 2.358 198 V HA -0.145 3.975 4.120 0.001 0.000 0.246 198 V C 2.324 178.424 176.094 0.010 0.000 1.047 198 V CA 1.498 63.800 62.300 0.003 0.000 1.035 198 V CB -0.528 31.295 31.823 0.001 0.000 0.658 198 V HN 0.488 nan 8.190 nan 0.000 0.452 199 K N 0.223 120.629 120.400 0.011 0.000 2.097 199 K HA -0.161 4.159 4.320 0.001 0.000 0.206 199 K C 2.077 178.687 176.600 0.017 0.000 1.049 199 K CA 1.519 57.814 56.287 0.014 0.000 0.933 199 K CB -0.182 32.325 32.500 0.011 0.000 0.717 199 K HN 0.528 nan 8.250 nan 0.000 0.442 200 E N 0.569 120.778 120.200 0.016 0.000 2.274 200 E HA -0.073 4.277 4.350 0.001 0.000 0.194 200 E C 1.749 178.363 176.600 0.023 0.000 0.996 200 E CA 0.582 56.994 56.400 0.019 0.000 0.840 200 E CB 0.115 29.825 29.700 0.017 0.000 0.772 200 E HN 0.271 nan 8.360 nan 0.000 0.491 201 L N 0.270 121.505 121.223 0.021 0.000 2.307 201 L HA -0.050 4.290 4.340 0.001 0.000 0.211 201 L C 2.196 179.087 176.870 0.035 0.000 1.099 201 L CA -0.166 54.688 54.840 0.024 0.000 0.816 201 L CB -0.099 41.967 42.059 0.011 0.000 0.952 201 L HN 0.180 nan 8.230 nan 0.000 0.455 202 L N 1.901 123.146 121.223 0.038 0.000 1.963 202 L HA -0.148 4.192 4.340 0.001 0.000 0.220 202 L C -0.378 176.528 176.870 0.059 0.000 1.076 202 L CA 2.489 57.361 54.840 0.053 0.000 0.772 202 L CB -1.781 40.305 42.059 0.044 0.000 0.892 202 L HN 0.086 nan 8.230 nan 0.000 0.435 203 P HA -0.163 nan 4.420 nan 0.000 0.216 203 P C 1.960 179.289 177.300 0.049 0.000 1.150 203 P CA 1.952 65.081 63.100 0.048 0.000 0.843 203 P CB -0.170 31.552 31.700 0.037 0.000 0.787 204 V N 0.017 119.958 119.914 0.045 0.000 2.427 204 V HA -0.207 3.914 4.120 0.001 0.000 0.248 204 V C 2.711 178.835 176.094 0.049 0.000 1.051 204 V CA 1.527 63.854 62.300 0.045 0.000 1.048 204 V CB -1.370 30.479 31.823 0.043 0.000 0.666 204 V HN 0.032 nan 8.190 nan 0.000 0.456 205 L N 0.037 121.293 121.223 0.054 0.000 1.994 205 L HA -0.144 4.196 4.340 0.001 0.000 0.208 205 L C 2.304 179.211 176.870 0.061 0.000 1.071 205 L CA 2.027 56.901 54.840 0.056 0.000 0.745 205 L CB -0.620 41.486 42.059 0.078 0.000 0.892 205 L HN 0.128 nan 8.230 nan 0.000 0.431 206 I N -0.007 120.614 120.570 0.085 0.000 2.118 206 I HA -0.313 3.857 4.170 0.001 0.000 0.241 206 I C 2.634 178.792 176.117 0.068 0.000 1.070 206 I CA 1.815 63.169 61.300 0.091 0.000 1.327 206 I CB -1.914 36.144 38.000 0.098 0.000 1.034 206 I HN 0.354 nan 8.210 nan 0.000 0.405 207 S N 1.529 117.264 115.700 0.059 0.000 2.365 207 S HA -0.230 4.240 4.470 0.001 0.000 0.225 207 S C 2.250 176.884 174.600 0.056 0.000 1.039 207 S CA 1.468 59.700 58.200 0.052 0.000 1.033 207 S CB -0.886 62.341 63.200 0.045 0.000 0.887 207 S HN 0.559 nan 8.310 nan 0.000 0.447 208 A N 1.868 124.719 122.820 0.052 0.000 1.883 208 A HA -0.099 4.221 4.320 0.001 0.000 0.217 208 A C 2.275 179.905 177.584 0.076 0.000 1.186 208 A CA 1.868 53.936 52.037 0.052 0.000 0.624 208 A CB -0.757 18.261 19.000 0.030 0.000 0.822 208 A HN 0.492 nan 8.150 nan 0.000 0.444 209 M N -1.266 118.371 119.600 0.060 0.000 2.086 209 M HA -0.170 4.311 4.480 0.001 0.000 0.261 209 M C 2.301 178.689 176.300 0.146 0.000 1.067 209 M CA 2.118 57.474 55.300 0.094 0.000 1.116 209 M CB -0.304 32.303 32.600 0.011 0.000 1.348 209 M HN 0.455 nan 8.290 nan 0.000 0.407 210 K N 1.020 121.474 120.400 0.089 0.000 2.009 210 K HA -0.162 4.159 4.320 0.001 0.000 0.210 210 K C 1.587 178.224 176.600 0.061 0.000 1.049 210 K CA 1.647 57.972 56.287 0.064 0.000 0.929 210 K CB -0.227 32.303 32.500 0.050 0.000 0.714 210 K HN 0.173 nan 8.250 nan 0.000 0.440 211 I N 0.484 121.100 120.570 0.076 0.000 2.248 211 I HA -0.281 3.890 4.170 0.001 0.000 0.248 211 I C 2.110 178.286 176.117 0.098 0.000 1.107 211 I CA 1.144 62.486 61.300 0.070 0.000 1.373 211 I CB -0.345 37.698 38.000 0.072 0.000 1.055 211 I HN 0.208 nan 8.210 nan 0.000 0.418 212 F N 1.227 121.168 119.950 -0.016 0.000 2.051 212 F HA -0.199 4.328 4.527 0.001 0.000 0.296 212 F C 2.380 178.167 175.800 -0.021 0.000 1.122 212 F CA 1.715 59.702 58.000 -0.022 0.000 1.201 212 F CB -0.767 38.212 39.000 -0.034 0.000 0.978 212 F HN -0.196 nan 8.300 nan 0.000 0.472 213 V N -0.023 119.731 119.914 -0.266 0.000 2.688 213 V HA -0.297 3.823 4.120 0.001 0.000 0.256 213 V C 2.258 178.211 176.094 -0.235 0.000 1.084 213 V CA 2.204 64.291 62.300 -0.356 0.000 1.103 213 V CB -1.267 30.473 31.823 -0.139 0.000 0.688 213 V HN 0.482 nan 8.190 nan 0.000 0.480 214 T N -0.469 114.004 114.554 -0.135 0.000 2.809 214 T HA -0.138 4.212 4.350 0.001 0.000 0.260 214 T C 2.003 176.642 174.700 -0.101 0.000 1.039 214 T CA 1.953 64.001 62.100 -0.086 0.000 1.141 214 T CB -0.278 68.569 68.868 -0.035 0.000 0.869 214 T HN 0.548 nan 8.240 nan 0.000 0.437 215 T N 2.033 116.526 114.554 -0.102 0.000 2.833 215 T HA -0.049 4.301 4.350 0.001 0.000 0.269 215 T C 1.845 176.463 174.700 -0.136 0.000 1.054 215 T CA 0.965 63.016 62.100 -0.081 0.000 1.135 215 T CB -0.078 68.777 68.868 -0.021 0.000 0.869 215 T HN 0.346 nan 8.240 nan 0.000 0.466 216 K N 2.059 122.296 120.400 -0.271 0.000 1.969 216 K HA -0.139 4.181 4.320 0.001 0.000 0.223 216 K C 1.088 177.592 176.600 -0.160 0.000 1.048 216 K CA 1.651 57.764 56.287 -0.290 0.000 0.983 216 K CB -0.287 31.933 32.500 -0.467 0.000 0.738 216 K HN 0.403 nan 8.250 nan 0.000 0.446 217 N N 1.157 119.770 118.700 -0.145 0.000 3.178 217 N HA -0.014 4.727 4.740 0.001 0.000 0.300 217 N C -1.317 174.152 175.510 -0.068 0.000 1.242 217 N CA 0.205 53.201 53.050 -0.091 0.000 1.192 217 N CB 0.753 39.192 38.487 -0.080 0.000 1.463 217 N HN 0.015 nan 8.380 nan 0.000 0.539 218 S N 0.988 116.652 115.700 -0.060 0.000 2.582 218 S HA 0.073 4.543 4.470 0.001 0.000 0.287 218 S C 0.849 175.429 174.600 -0.033 0.000 1.146 218 S CA -0.830 57.344 58.200 -0.042 0.000 0.941 218 S CB 0.969 64.144 63.200 -0.042 0.000 1.115 218 S HN 0.475 nan 8.310 nan 0.000 0.458 219 K N 3.753 124.138 120.400 -0.024 0.000 2.074 219 K HA -0.181 4.139 4.320 0.001 0.000 0.209 219 K C 0.472 177.063 176.600 -0.015 0.000 1.048 219 K CA 1.342 57.619 56.287 -0.018 0.000 0.926 219 K CB -1.137 31.355 32.500 -0.014 0.000 0.713 219 K HN 0.672 nan 8.250 nan 0.000 0.444 220 N N 3.165 121.856 118.700 -0.014 0.000 2.394 220 N HA -0.087 4.654 4.740 0.001 0.000 0.282 220 N C 0.668 176.173 175.510 -0.009 0.000 1.351 220 N CA -0.305 52.739 53.050 -0.010 0.000 0.936 220 N CB 0.456 38.937 38.487 -0.010 0.000 1.274 220 N HN 0.328 nan 8.380 nan 0.000 0.489 221 Q N 3.146 122.944 119.800 -0.004 0.000 2.837 221 Q HA 0.098 4.439 4.340 0.001 0.000 0.187 221 Q C 0.391 176.395 176.000 0.007 0.000 1.175 221 Q CA 0.241 56.044 55.803 0.000 0.000 1.271 221 Q CB -0.108 28.631 28.738 0.002 0.000 1.349 221 Q HN 0.647 nan 8.270 nan 0.000 0.694 222 G N 0.128 108.937 108.800 0.014 0.000 2.799 222 G HA2 -0.110 3.851 3.960 0.001 0.000 0.271 222 G HA3 -0.110 3.851 3.960 0.001 0.000 0.271 222 G C -0.368 174.555 174.900 0.039 0.000 1.067 222 G CA 0.131 45.243 45.100 0.021 0.000 1.251 222 G HN 0.608 nan 8.290 nan 0.000 0.560 223 I N -0.685 119.919 120.570 0.056 0.000 4.526 223 I HA 0.306 4.476 4.170 0.001 0.000 0.330 223 I C 1.755 177.936 176.117 0.106 0.000 1.323 223 I CA 0.458 61.824 61.300 0.110 0.000 1.218 223 I CB 0.246 38.324 38.000 0.131 0.000 1.233 223 I HN 0.299 nan 8.210 nan 0.000 0.430 224 E N 0.999 121.231 120.200 0.054 0.000 2.015 224 E HA -0.241 4.109 4.350 0.001 0.000 0.191 224 E C 1.730 178.335 176.600 0.007 0.000 0.991 224 E CA 1.314 57.729 56.400 0.025 0.000 0.802 224 E CB -0.216 29.491 29.700 0.011 0.000 0.759 224 E HN 0.521 nan 8.360 nan 0.000 0.447 225 E N 0.366 120.570 120.200 0.006 0.000 2.209 225 E HA -0.179 4.172 4.350 0.001 0.000 0.196 225 E C 1.824 178.424 176.600 -0.000 0.000 0.993 225 E CA 0.834 57.229 56.400 -0.007 0.000 0.819 225 E CB 0.067 29.763 29.700 -0.007 0.000 0.745 225 E HN 0.157 nan 8.360 nan 0.000 0.477 226 A N 0.904 123.742 122.820 0.031 0.000 1.873 226 A HA -0.135 4.185 4.320 0.001 0.000 0.215 226 A C 2.203 179.767 177.584 -0.033 0.000 1.186 226 A CA 0.938 53.005 52.037 0.049 0.000 0.616 226 A CB -0.577 18.520 19.000 0.161 0.000 0.823 226 A HN 0.254 nan 8.150 nan 0.000 0.442 227 L N -0.513 120.655 121.223 -0.091 0.000 2.083 227 L HA -0.188 4.152 4.340 0.001 0.000 0.209 227 L C 2.459 179.255 176.870 -0.123 0.000 1.083 227 L CA 1.174 55.881 54.840 -0.222 0.000 0.752 227 L CB -0.496 41.436 42.059 -0.212 0.000 0.899 227 L HN 0.246 nan 8.230 nan 0.000 0.433 228 K N 0.213 120.575 120.400 -0.064 0.000 2.026 228 K HA -0.095 4.225 4.320 0.001 0.000 0.208 228 K C 1.818 178.423 176.600 0.008 0.000 1.048 228 K CA 1.201 57.467 56.287 -0.034 0.000 0.929 228 K CB -0.862 31.605 32.500 -0.055 0.000 0.713 228 K HN 0.332 nan 8.250 nan 0.000 0.439 229 N N 1.225 119.925 118.700 -0.000 0.000 2.084 229 N HA -0.172 4.568 4.740 0.001 0.000 0.190 229 N C 1.889 177.434 175.510 0.058 0.000 1.030 229 N CA 0.990 54.067 53.050 0.045 0.000 0.849 229 N CB -0.361 38.143 38.487 0.027 0.000 1.012 229 N HN 0.276 nan 8.380 nan 0.000 0.423 230 R N 0.974 121.468 120.500 -0.010 0.000 2.073 230 R HA -0.043 4.298 4.340 0.001 0.000 0.234 230 R C 1.398 177.678 176.300 -0.033 0.000 1.134 230 R CA 1.312 57.384 56.100 -0.047 0.000 0.952 230 R CB -0.057 30.153 30.300 -0.150 0.000 0.850 230 R HN 0.186 nan 8.270 nan 0.000 0.433 231 N N 0.149 118.830 118.700 -0.032 0.000 2.120 231 N HA -0.174 4.566 4.740 0.001 0.000 0.188 231 N C 1.516 177.067 175.510 0.070 0.000 1.024 231 N CA 1.084 54.129 53.050 -0.007 0.000 0.852 231 N CB -0.474 38.005 38.487 -0.013 0.000 1.003 231 N HN 0.162 nan 8.380 nan 0.000 0.424 232 F N 2.008 121.928 119.950 -0.049 0.000 2.171 232 F HA -0.112 4.415 4.527 0.001 0.000 0.300 232 F C 2.240 178.026 175.800 -0.022 0.000 1.090 232 F CA 1.096 59.077 58.000 -0.031 0.000 1.293 232 F CB -0.587 38.398 39.000 -0.025 0.000 1.013 232 F HN -0.025 nan 8.300 nan 0.000 0.486 233 T N -0.403 114.183 114.554 0.054 0.000 2.674 233 T HA -0.168 4.182 4.350 0.001 0.000 0.265 233 T C 2.271 176.931 174.700 -0.067 0.000 1.039 233 T CA 1.636 63.726 62.100 -0.017 0.000 1.150 233 T CB -0.794 68.091 68.868 0.028 0.000 0.864 233 T HN 0.071 nan 8.240 nan 0.000 0.427 234 V N 1.592 121.479 119.914 -0.045 0.000 2.282 234 V HA -0.250 3.871 4.120 0.001 0.000 0.249 234 V C 2.591 178.636 176.094 -0.082 0.000 1.057 234 V CA 2.341 64.615 62.300 -0.045 0.000 1.032 234 V CB -0.658 31.141 31.823 -0.040 0.000 0.645 234 V HN 0.609 nan 8.190 nan 0.000 0.447 235 E N 0.474 120.599 120.200 -0.125 0.000 2.058 235 E HA -0.323 4.027 4.350 0.001 0.000 0.194 235 E C 2.263 178.728 176.600 -0.225 0.000 0.997 235 E CA 2.125 58.423 56.400 -0.170 0.000 0.801 235 E CB -0.264 29.314 29.700 -0.203 0.000 0.746 235 E HN 0.586 nan 8.360 nan 0.000 0.450 236 K N -0.182 120.016 120.400 -0.337 0.000 2.057 236 K HA -0.121 4.200 4.320 0.001 0.000 0.206 236 K C 2.262 178.771 176.600 -0.150 0.000 1.050 236 K CA 1.544 57.655 56.287 -0.293 0.000 0.935 236 K CB -0.083 32.201 32.500 -0.360 0.000 0.715 236 K HN 0.189 nan 8.250 nan 0.000 0.439 237 M N 0.260 119.793 119.600 -0.111 0.000 2.065 237 M HA -0.180 4.300 4.480 0.001 0.000 0.259 237 M C 2.275 178.547 176.300 -0.047 0.000 1.069 237 M CA 1.742 57.009 55.300 -0.055 0.000 1.110 237 M CB -0.190 32.395 32.600 -0.025 0.000 1.328 237 M HN 0.145 nan 8.290 nan 0.000 0.405 238 S N 0.534 116.203 115.700 -0.052 0.000 2.370 238 S HA -0.143 4.327 4.470 0.001 0.000 0.226 238 S C 2.020 176.593 174.600 -0.045 0.000 1.033 238 S CA 1.319 59.496 58.200 -0.038 0.000 1.011 238 S CB -0.449 62.729 63.200 -0.038 0.000 0.852 238 S HN 0.567 nan 8.310 nan 0.000 0.457 239 A N 2.051 124.830 122.820 -0.068 0.000 1.865 239 A HA -0.175 4.145 4.320 0.001 0.000 0.217 239 A C 2.081 179.638 177.584 -0.046 0.000 1.191 239 A CA 1.541 53.541 52.037 -0.063 0.000 0.623 239 A CB -0.634 18.315 19.000 -0.086 0.000 0.826 239 A HN 0.352 nan 8.150 nan 0.000 0.444 240 E N -0.027 120.145 120.200 -0.046 0.000 2.118 240 E HA -0.180 4.170 4.350 0.001 0.000 0.195 240 E C 1.952 178.539 176.600 -0.023 0.000 0.992 240 E CA 1.287 57.668 56.400 -0.031 0.000 0.804 240 E CB -0.494 29.189 29.700 -0.028 0.000 0.741 240 E HN 0.763 nan 8.360 nan 0.000 0.458 241 I N 1.400 121.957 120.570 -0.021 0.000 2.315 241 I HA -0.219 3.951 4.170 0.001 0.000 0.248 241 I C 2.025 178.132 176.117 -0.017 0.000 1.117 241 I CA 0.673 61.965 61.300 -0.014 0.000 1.404 241 I CB -0.289 37.707 38.000 -0.007 0.000 1.071 241 I HN 0.025 nan 8.210 nan 0.000 0.419 242 N N 0.695 119.382 118.700 -0.022 0.000 2.244 242 N HA -0.211 4.530 4.740 0.001 0.000 0.183 242 N C 1.785 177.278 175.510 -0.029 0.000 1.016 242 N CA 1.155 54.191 53.050 -0.024 0.000 0.866 242 N CB -0.114 38.357 38.487 -0.027 0.000 0.980 242 N HN 0.474 nan 8.380 nan 0.000 0.430 243 E N 1.059 121.242 120.200 -0.028 0.000 2.051 243 E HA -0.107 4.244 4.350 0.001 0.000 0.192 243 E C 2.060 178.643 176.600 -0.029 0.000 0.991 243 E CA 0.797 57.180 56.400 -0.028 0.000 0.799 243 E CB -0.010 29.677 29.700 -0.022 0.000 0.748 243 E HN 0.255 nan 8.360 nan 0.000 0.449 244 I N 0.747 121.304 120.570 -0.022 0.000 2.163 244 I HA -0.307 3.864 4.170 0.001 0.000 0.243 244 I C 2.459 178.558 176.117 -0.030 0.000 1.085 244 I CA 1.051 62.338 61.300 -0.021 0.000 1.347 244 I CB -0.313 37.679 38.000 -0.014 0.000 1.044 244 I HN 0.241 nan 8.210 nan 0.000 0.408 245 I N 0.489 121.044 120.570 -0.026 0.000 2.118 245 I HA -0.350 3.821 4.170 0.001 0.000 0.241 245 I C 2.813 178.906 176.117 -0.040 0.000 1.070 245 I CA 1.607 62.892 61.300 -0.025 0.000 1.327 245 I CB -0.392 37.599 38.000 -0.016 0.000 1.034 245 I HN 0.154 nan 8.210 nan 0.000 0.405 246 R N 0.061 120.531 120.500 -0.050 0.000 2.097 246 R HA -0.186 4.155 4.340 0.001 0.000 0.236 246 R C 2.235 178.476 176.300 -0.098 0.000 1.135 246 R CA 1.900 57.956 56.100 -0.074 0.000 0.934 246 R CB -0.811 29.446 30.300 -0.072 0.000 0.846 246 R HN 0.210 nan 8.270 nan 0.000 0.431 247 V N 1.614 121.471 119.914 -0.095 0.000 2.453 247 V HA -0.255 3.866 4.120 0.001 0.000 0.252 247 V C 2.260 178.257 176.094 -0.161 0.000 1.068 247 V CA 1.727 63.941 62.300 -0.142 0.000 1.070 247 V CB -0.491 31.277 31.823 -0.091 0.000 0.664 247 V HN 0.314 nan 8.190 nan 0.000 0.461 248 L N -0.972 120.191 121.223 -0.101 0.000 2.109 248 L HA -0.150 4.191 4.340 0.001 0.000 0.207 248 L C 2.492 179.312 176.870 -0.082 0.000 1.086 248 L CA 1.333 56.120 54.840 -0.087 0.000 0.760 248 L CB -0.468 41.560 42.059 -0.052 0.000 0.910 248 L HN 0.310 nan 8.230 nan 0.000 0.437 249 Q N -0.180 119.584 119.800 -0.059 0.000 2.435 249 Q HA -0.080 4.260 4.340 0.001 0.000 0.207 249 Q C 2.268 178.244 176.000 -0.041 0.000 0.956 249 Q CA 0.351 56.151 55.803 -0.006 0.000 0.917 249 Q CB 0.130 28.871 28.738 0.005 0.000 0.997 249 Q HN 0.501 nan 8.270 nan 0.000 0.497 250 L N -0.090 121.057 121.223 -0.126 0.000 2.129 250 L HA -0.239 4.101 4.340 0.001 0.000 0.212 250 L C 1.212 178.016 176.870 -0.110 0.000 1.087 250 L CA 1.464 56.210 54.840 -0.156 0.000 0.757 250 L CB 0.027 41.927 42.059 -0.266 0.000 0.896 250 L HN 0.333 nan 8.230 nan 0.000 0.434 251 T N -4.321 110.152 114.554 -0.135 0.000 2.969 251 T HA 0.092 4.443 4.350 0.001 0.000 0.258 251 T C 1.120 175.773 174.700 -0.078 0.000 0.962 251 T CA -0.040 61.972 62.100 -0.147 0.000 0.903 251 T CB 0.612 69.218 68.868 -0.436 0.000 1.177 251 T HN 0.012 nan 8.240 nan 0.000 0.511 252 S N 1.667 117.339 115.700 -0.046 0.000 2.596 252 S HA 0.310 4.780 4.470 0.001 0.000 0.248 252 S C -0.898 173.751 174.600 0.081 0.000 1.162 252 S CA -0.771 57.420 58.200 -0.014 0.000 1.185 252 S CB -0.250 62.919 63.200 -0.052 0.000 0.833 252 S HN 0.540 nan 8.310 nan 0.000 0.472 253 W N 1.852 123.110 121.300 -0.069 0.000 2.632 253 W HA 0.574 5.234 4.660 0.001 0.000 0.328 253 W C -0.974 175.529 176.519 -0.026 0.000 1.044 253 W CA -0.540 56.779 57.345 -0.045 0.000 1.225 253 W CB 0.839 30.274 29.460 -0.042 0.000 1.396 253 W HN -0.000 nan 8.180 nan 0.000 0.499 254 D N 2.982 122.786 120.400 -0.993 0.000 2.490 254 D HA 0.102 4.743 4.640 0.001 0.000 0.232 254 D C 0.606 176.044 176.300 -1.437 0.000 1.053 254 D CA -0.256 53.170 54.000 -0.957 0.000 0.914 254 D CB 2.289 42.819 40.800 -0.451 0.000 1.431 254 D HN 0.485 nan 8.370 nan 0.000 0.483 255 E N 0.045 119.702 120.200 -0.905 0.000 2.086 255 E HA -0.163 4.188 4.350 0.001 0.000 0.200 255 E C -0.240 176.184 176.600 -0.294 0.000 1.012 255 E CA 1.393 57.469 56.400 -0.540 0.000 0.812 255 E CB 0.094 29.674 29.700 -0.201 0.000 0.743 255 E HN 0.305 nan 8.360 nan 0.000 0.453 256 D N -0.498 119.798 120.400 -0.174 0.000 2.564 256 D HA 0.292 4.932 4.640 0.001 0.000 0.226 256 D C -1.017 175.345 176.300 0.103 0.000 1.149 256 D CA 0.009 54.083 54.000 0.124 0.000 0.994 256 D CB 0.692 41.678 40.800 0.311 0.000 1.029 256 D HN 0.083 nan 8.370 nan 0.000 0.517 257 A N 2.963 125.796 122.820 0.020 0.000 3.126 257 A HA 0.381 4.701 4.320 0.001 0.000 0.268 257 A C -0.163 177.512 177.584 0.151 0.000 1.605 257 A CA -0.824 51.194 52.037 -0.033 0.000 1.305 257 A CB -0.322 18.618 19.000 -0.100 0.000 1.160 257 A HN 0.448 nan 8.150 nan 0.000 0.609 258 W N 0.000 121.257 121.300 -0.072 0.000 2.388 258 W HA 0.000 4.660 4.660 0.001 0.000 0.303 258 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 258 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 258 W HN 0.000 nan 8.180 nan 0.000 0.535