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 2j4w_1_L DATA FIRST_RESID 2 DATA SEQUENCE SVLSQSPAIL SASPGEKVTM TcRARSXSVS YMHWYQQKSG SSPKPWIHAT DATA SEQUENCE SNLASGVPAR FSGSGSGTSY SLTISRVEAE DAATYYcQQW SSHPPTFGSG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 V N 3.351 123.251 119.914 -0.023 0.000 2.872 3 V HA 0.292 4.412 4.120 0.000 0.000 0.307 3 V C 0.222 176.311 176.094 -0.009 0.000 1.072 3 V CA 0.422 62.711 62.300 -0.018 0.000 1.148 3 V CB 1.005 32.824 31.823 -0.006 0.000 0.954 3 V HN 0.610 nan 8.190 nan 0.000 0.490 4 L N 3.955 125.176 121.223 -0.004 0.000 2.356 4 L HA 0.483 4.823 4.340 0.000 0.000 0.277 4 L C -0.202 176.685 176.870 0.028 0.000 0.996 4 L CA -0.264 54.576 54.840 -0.000 0.000 0.822 4 L CB 1.963 44.002 42.059 -0.034 0.000 1.256 4 L HN 0.549 nan 8.230 nan 0.000 0.413 5 S N 2.529 118.252 115.700 0.037 0.000 2.442 5 S HA 0.444 4.914 4.470 0.000 0.000 0.297 5 S C -0.497 174.144 174.600 0.069 0.000 1.131 5 S CA -0.716 57.515 58.200 0.051 0.000 1.092 5 S CB 1.585 64.814 63.200 0.048 0.000 0.998 5 S HN 0.510 nan 8.310 nan 0.000 0.478 6 Q N 1.871 121.719 119.800 0.080 0.000 2.312 6 Q HA 0.617 4.958 4.340 0.000 0.000 0.263 6 Q C -0.605 175.454 176.000 0.098 0.000 0.995 6 Q CA -0.541 55.327 55.803 0.109 0.000 0.853 6 Q CB 1.856 30.667 28.738 0.121 0.000 1.300 6 Q HN 0.809 nan 8.270 nan 0.000 0.448 7 S N 2.019 117.787 115.700 0.113 0.000 2.564 7 S HA 0.748 5.218 4.470 0.000 0.000 0.274 7 S C -2.833 171.819 174.600 0.086 0.000 1.124 7 S CA -1.387 56.863 58.200 0.084 0.000 0.869 7 S CB 2.210 65.449 63.200 0.064 0.000 1.105 7 S HN 0.310 nan 8.310 nan 0.000 0.472 8 P HA 0.415 nan 4.420 nan 0.000 0.279 8 P C 0.735 178.065 177.300 0.050 0.000 1.276 8 P CA -0.434 62.694 63.100 0.047 0.000 0.801 8 P CB 0.699 32.420 31.700 0.034 0.000 1.127 9 A N 0.498 123.340 122.820 0.038 0.000 1.898 9 A HA 0.061 4.381 4.320 0.000 0.000 0.216 9 A C 1.222 178.824 177.584 0.031 0.000 1.181 9 A CA 1.239 53.295 52.037 0.032 0.000 0.620 9 A CB -0.698 18.316 19.000 0.023 0.000 0.819 9 A HN 0.512 nan 8.150 nan 0.000 0.442 10 I N -0.556 120.032 120.570 0.030 0.000 2.582 10 I HA 0.452 4.622 4.170 0.000 0.000 0.292 10 I C -1.532 174.606 176.117 0.036 0.000 1.066 10 I CA -0.731 60.589 61.300 0.034 0.000 1.053 10 I CB 2.107 40.122 38.000 0.025 0.000 1.241 10 I HN 0.093 nan 8.210 nan 0.000 0.421 11 L N 4.598 125.847 121.223 0.044 0.000 2.381 11 L HA 0.526 4.866 4.340 0.000 0.000 0.274 11 L C -0.610 176.288 176.870 0.047 0.000 0.988 11 L CA 0.063 54.924 54.840 0.035 0.000 0.824 11 L CB 1.997 44.071 42.059 0.024 0.000 1.263 11 L HN 0.485 nan 8.230 nan 0.000 0.410 12 S N 3.214 118.941 115.700 0.045 0.000 2.437 12 S HA 0.939 5.409 4.470 0.000 0.000 0.305 12 S C -0.551 174.074 174.600 0.042 0.000 1.109 12 S CA -0.288 57.949 58.200 0.062 0.000 1.099 12 S CB 1.343 64.588 63.200 0.075 0.000 1.004 12 S HN 0.852 nan 8.310 nan 0.000 0.475 13 A N 2.547 125.390 122.820 0.038 0.000 2.498 13 A HA 0.826 5.146 4.320 0.000 0.000 0.298 13 A C -0.263 177.327 177.584 0.010 0.000 1.075 13 A CA -0.837 51.208 52.037 0.013 0.000 0.714 13 A CB 1.316 20.309 19.000 -0.012 0.000 1.299 13 A HN 0.755 nan 8.150 nan 0.000 0.407 14 S N 1.052 116.752 115.700 -0.001 0.000 2.654 14 S HA 0.717 5.187 4.470 0.000 0.000 0.283 14 S C -2.845 171.739 174.600 -0.027 0.000 1.180 14 S CA -1.530 56.663 58.200 -0.013 0.000 1.021 14 S CB 0.678 63.872 63.200 -0.010 0.000 1.018 14 S HN 0.452 nan 8.310 nan 0.000 0.532 15 P HA 0.243 nan 4.420 nan 0.000 0.265 15 P C 1.124 178.403 177.300 -0.035 0.000 1.187 15 P CA 1.350 64.429 63.100 -0.035 0.000 0.766 15 P CB 0.109 31.788 31.700 -0.035 0.000 0.820 16 G N 1.462 110.237 108.800 -0.042 0.000 2.258 16 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 16 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 16 G C 0.106 174.977 174.900 -0.048 0.000 1.006 16 G CA -0.241 44.834 45.100 -0.042 0.000 0.620 16 G HN 0.554 nan 8.290 nan 0.000 0.511 17 E N 0.591 120.762 120.200 -0.048 0.000 2.345 17 E HA 0.486 4.836 4.350 0.000 0.000 0.259 17 E C 0.173 176.730 176.600 -0.072 0.000 1.117 17 E CA -0.428 55.942 56.400 -0.050 0.000 0.913 17 E CB 0.911 30.588 29.700 -0.037 0.000 1.057 17 E HN 0.330 nan 8.360 nan 0.000 0.432 18 K N 1.482 121.840 120.400 -0.071 0.000 2.213 18 K HA 0.309 4.629 4.320 0.000 0.000 0.270 18 K C -0.796 175.749 176.600 -0.091 0.000 1.002 18 K CA -0.554 55.678 56.287 -0.092 0.000 0.868 18 K CB 0.909 33.363 32.500 -0.077 0.000 1.093 18 K HN 0.354 nan 8.250 nan 0.000 0.454 19 V N 0.415 120.257 119.914 -0.121 0.000 2.919 19 V HA 0.698 4.818 4.120 0.000 0.000 0.316 19 V C -0.837 175.181 176.094 -0.127 0.000 1.077 19 V CA -0.434 61.800 62.300 -0.110 0.000 0.977 19 V CB 1.875 33.635 31.823 -0.105 0.000 1.039 19 V HN 0.794 nan 8.190 nan 0.000 0.441 20 T N 6.085 120.580 114.554 -0.098 0.000 2.921 20 T HA 0.689 5.039 4.350 0.000 0.000 0.297 20 T C -0.456 174.204 174.700 -0.067 0.000 1.013 20 T CA -0.503 61.538 62.100 -0.098 0.000 0.990 20 T CB 1.367 70.196 68.868 -0.066 0.000 1.023 20 T HN 1.085 nan 8.240 nan 0.000 0.447 21 M N 1.080 120.633 119.600 -0.078 0.000 2.591 21 M HA 0.852 5.332 4.480 0.000 0.000 0.306 21 M C -0.659 175.705 176.300 0.106 0.000 1.190 21 M CA -0.771 54.539 55.300 0.016 0.000 0.889 21 M CB 2.398 35.013 32.600 0.026 0.000 1.728 21 M HN 0.568 nan 8.290 nan 0.000 0.458 22 T N 0.061 114.740 114.554 0.207 0.000 2.906 22 T HA 0.661 5.011 4.350 0.000 0.000 0.295 22 T C -1.711 173.185 174.700 0.327 0.000 1.075 22 T CA -0.547 61.717 62.100 0.273 0.000 1.005 22 T CB 1.928 70.885 68.868 0.148 0.000 1.136 22 T HN 1.015 nan 8.240 nan 0.000 0.498 23 c N 3.871 122.672 118.600 0.334 0.000 2.505 23 c HA 0.796 5.366 4.570 0.000 0.000 0.342 23 c C -0.641 173.557 174.090 0.180 0.000 1.121 23 c CA -0.601 55.849 56.329 0.203 0.000 1.306 23 c CB 0.004 42.542 42.510 0.046 0.000 1.897 23 c HN 1.068 nan 8.230 nan 0.000 0.446 24 R N 3.208 123.779 120.500 0.119 0.000 2.407 24 R HA 0.783 5.123 4.340 0.000 0.000 0.303 24 R C -0.181 176.163 176.300 0.074 0.000 0.981 24 R CA 0.187 56.349 56.100 0.104 0.000 0.905 24 R CB 1.602 31.948 30.300 0.076 0.000 1.099 24 R HN 0.898 nan 8.270 nan 0.000 0.459 25 A N 2.238 125.109 122.820 0.084 0.000 2.324 25 A HA 0.365 4.685 4.320 0.000 0.000 0.330 25 A C 0.768 178.377 177.584 0.043 0.000 1.165 25 A CA -0.628 51.439 52.037 0.050 0.000 0.813 25 A CB 1.203 20.238 19.000 0.057 0.000 1.197 25 A HN 0.901 nan 8.150 nan 0.000 0.484 26 R N 0.668 121.184 120.500 0.026 0.000 2.091 26 R HA -0.115 4.225 4.340 0.000 0.000 0.238 26 R C 0.789 177.105 176.300 0.027 0.000 1.136 26 R CA 2.107 58.221 56.100 0.023 0.000 0.959 26 R CB -0.083 30.226 30.300 0.015 0.000 0.856 26 R HN 0.893 nan 8.270 nan 0.000 0.437 30 V N 2.347 122.331 119.914 0.116 0.000 2.919 30 V HA 0.925 5.045 4.120 0.000 0.000 0.316 30 V C 0.525 176.673 176.094 0.089 0.000 1.077 30 V CA 0.042 62.385 62.300 0.071 0.000 0.977 30 V CB 1.804 33.614 31.823 -0.021 0.000 1.039 30 V HN 0.845 nan 8.190 nan 0.000 0.441 31 S N 1.209 116.908 115.700 -0.002 0.000 2.520 31 S HA 0.488 4.958 4.470 0.000 0.000 0.219 31 S C -0.509 173.755 174.600 -0.561 0.000 1.028 31 S CA 0.024 58.123 58.200 -0.168 0.000 0.921 31 S CB -0.115 63.017 63.200 -0.112 0.000 0.844 31 S HN 0.779 nan 8.310 nan 0.000 0.495 32 Y N 0.207 120.454 120.300 -0.088 0.000 2.513 32 Y HA 0.651 5.201 4.550 -0.000 0.000 0.340 32 Y C -0.623 174.936 175.900 -0.569 0.000 1.055 32 Y CA -0.969 56.990 58.100 -0.234 0.000 1.020 32 Y CB 1.724 40.095 38.460 -0.150 0.000 1.301 32 Y HN 0.088 nan 8.280 nan 0.000 0.453 33 M N 3.445 122.708 119.600 -0.561 0.000 2.327 33 M HA 0.498 4.978 4.480 0.000 0.000 0.298 33 M C -1.720 174.192 176.300 -0.647 0.000 1.065 33 M CA -0.324 54.536 55.300 -0.733 0.000 0.916 33 M CB 1.281 33.329 32.600 -0.920 0.000 1.630 33 M HN 0.631 nan 8.290 nan 0.000 0.442 34 H N 2.164 121.077 119.070 -0.262 0.000 2.573 34 H HA 0.530 5.086 4.556 0.000 0.000 0.351 34 H C -1.574 173.526 175.328 -0.380 0.000 1.163 34 H CA -0.321 55.609 56.048 -0.197 0.000 1.205 34 H CB 1.113 30.779 29.762 -0.160 0.000 1.605 34 H HN 0.739 nan 8.280 nan 0.000 0.525 35 W N 1.111 122.337 121.300 -0.124 0.000 2.883 35 W HA 0.396 5.056 4.660 -0.000 0.000 0.335 35 W C -1.157 175.233 176.519 -0.215 0.000 1.083 35 W CA -0.579 56.761 57.345 -0.009 0.000 1.233 35 W CB 1.131 30.699 29.460 0.179 0.000 1.412 35 W HN 0.416 nan 8.180 nan 0.000 0.490 36 Y N 1.042 121.690 120.300 0.580 0.000 2.485 36 Y HA 0.437 4.987 4.550 0.000 0.000 0.345 36 Y C 0.031 176.053 175.900 0.203 0.000 0.998 36 Y CA -1.347 57.001 58.100 0.413 0.000 1.059 36 Y CB 2.047 40.703 38.460 0.328 0.000 1.234 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.592 122.398 119.800 0.010 0.000 2.316 37 Q HA 0.379 4.719 4.340 0.000 0.000 0.264 37 Q C -1.558 174.261 176.000 -0.302 0.000 0.987 37 Q CA -0.864 54.573 55.803 -0.610 0.000 0.852 37 Q CB 1.900 29.721 28.738 -1.529 0.000 1.287 37 Q HN 0.830 nan 8.270 nan 0.000 0.448 38 Q N 3.432 123.060 119.800 -0.287 0.000 2.310 38 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 38 Q C -1.502 174.400 176.000 -0.164 0.000 1.025 38 Q CA -0.620 55.113 55.803 -0.116 0.000 0.772 38 Q CB 1.466 30.252 28.738 0.080 0.000 1.253 38 Q HN 0.456 nan 8.270 nan 0.000 0.450 39 K N 1.941 122.264 120.400 -0.128 0.000 2.159 39 K HA 0.301 4.621 4.320 0.000 0.000 0.266 39 K C -0.107 176.468 176.600 -0.041 0.000 0.975 39 K CA -0.543 55.692 56.287 -0.087 0.000 0.865 39 K CB 1.656 34.108 32.500 -0.080 0.000 1.087 39 K HN 0.809 nan 8.250 nan 0.000 0.446 40 S N 0.702 116.389 115.700 -0.022 0.000 2.559 40 S HA 0.090 4.560 4.470 0.000 0.000 0.282 40 S C 1.277 175.873 174.600 -0.007 0.000 1.336 40 S CA 0.581 58.779 58.200 -0.004 0.000 1.037 40 S CB 0.344 63.552 63.200 0.014 0.000 0.853 40 S HN 0.968 nan 8.310 nan 0.000 0.523 41 G N 1.276 110.073 108.800 -0.005 0.000 2.257 41 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 41 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 41 G C 0.275 175.167 174.900 -0.013 0.000 0.984 41 G CA 0.764 45.860 45.100 -0.007 0.000 0.626 41 G HN 1.993 nan 8.290 nan 0.000 0.540 42 S N -0.686 115.004 115.700 -0.016 0.000 2.715 42 S HA 0.852 5.322 4.470 0.000 0.000 0.307 42 S C -0.003 174.581 174.600 -0.027 0.000 1.119 42 S CA 0.414 58.603 58.200 -0.017 0.000 0.937 42 S CB 2.064 65.259 63.200 -0.008 0.000 1.150 42 S HN 1.636 nan 8.310 nan 0.000 0.521 43 S N -0.119 115.564 115.700 -0.028 0.000 2.672 43 S HA 0.645 5.115 4.470 0.000 0.000 0.276 43 S C -3.034 171.547 174.600 -0.032 0.000 1.207 43 S CA -1.354 56.816 58.200 -0.050 0.000 1.002 43 S CB -0.298 62.868 63.200 -0.056 0.000 0.998 43 S HN 0.550 nan 8.310 nan 0.000 0.542 44 P HA 0.158 nan 4.420 nan 0.000 0.261 44 P C -0.873 176.502 177.300 0.126 0.000 1.183 44 P CA 0.128 63.233 63.100 0.008 0.000 0.761 44 P CB 0.141 31.765 31.700 -0.128 0.000 0.785 45 K N 5.635 126.154 120.400 0.199 0.000 2.211 45 K HA 0.349 4.669 4.320 0.000 0.000 0.275 45 K C -2.315 174.599 176.600 0.523 0.000 1.024 45 K CA -2.090 54.384 56.287 0.312 0.000 0.887 45 K CB 0.416 33.110 32.500 0.323 0.000 1.084 45 K HN 0.291 nan 8.250 nan 0.000 0.463 46 P HA -0.123 nan 4.420 nan 0.000 0.264 46 P C -0.406 177.179 177.300 0.476 0.000 1.193 46 P CA 0.192 63.567 63.100 0.457 0.000 0.763 46 P CB 0.485 32.375 31.700 0.316 0.000 0.810 47 W N 3.899 125.255 121.300 0.094 0.000 3.772 47 W HA 0.288 4.948 4.660 0.000 0.000 0.224 47 W C -0.252 176.354 176.519 0.145 0.000 1.009 47 W CA 0.122 57.513 57.345 0.077 0.000 1.889 47 W CB 0.608 30.100 29.460 0.055 0.000 0.909 47 W HN 0.115 nan 8.180 nan 0.000 0.794 48 I N 2.489 123.296 120.570 0.395 0.000 2.466 48 I HA 0.168 4.338 4.170 0.000 0.000 0.289 48 I C -0.340 176.064 176.117 0.479 0.000 1.026 48 I CA -0.789 60.718 61.300 0.345 0.000 1.078 48 I CB 1.820 40.001 38.000 0.302 0.000 1.249 48 I HN -0.077 nan 8.210 nan 0.000 0.429 49 H N 4.753 123.920 119.070 0.161 0.000 2.472 49 H HA 0.610 5.166 4.556 0.000 0.000 0.338 49 H C 0.237 175.705 175.328 0.233 0.000 1.133 49 H CA -0.713 55.485 56.048 0.250 0.000 1.216 49 H CB 1.736 31.596 29.762 0.164 0.000 1.497 49 H HN 0.849 nan 8.280 nan 0.000 0.500 50 A N 2.611 125.427 122.820 -0.008 0.000 2.739 50 A HA -0.272 4.048 4.320 0.000 0.000 0.296 50 A C 1.190 178.817 177.584 0.070 0.000 1.488 50 A CA 1.431 53.454 52.037 -0.023 0.000 0.746 50 A CB -2.499 16.426 19.000 -0.124 0.000 1.047 50 A HN 1.236 nan 8.150 nan 0.000 0.477 51 T N -2.849 111.740 114.554 0.058 0.000 12.862 51 T HA -0.330 4.020 4.350 0.000 0.000 0.413 51 T C 1.470 176.276 174.700 0.176 0.000 1.489 51 T CA 2.745 64.956 62.100 0.185 0.000 2.437 51 T CB -1.815 67.196 68.868 0.237 0.000 2.763 51 T HN 2.476 nan 8.240 nan 0.000 0.666 52 S N 0.073 115.809 115.700 0.061 0.000 2.911 52 S HA 0.331 4.801 4.470 0.000 0.000 0.261 52 S C -0.340 174.218 174.600 -0.069 0.000 1.021 52 S CA -0.544 57.667 58.200 0.018 0.000 1.222 52 S CB 0.450 63.667 63.200 0.028 0.000 1.171 52 S HN 0.460 nan 8.310 nan 0.000 0.669 53 N N 2.256 120.836 118.700 -0.199 0.000 2.425 53 N HA 0.443 5.183 4.740 0.000 0.000 0.268 53 N C -0.870 174.392 175.510 -0.414 0.000 0.991 53 N CA -0.285 52.528 53.050 -0.395 0.000 0.931 53 N CB 1.521 39.606 38.487 -0.669 0.000 1.130 53 N HN 0.395 nan 8.380 nan 0.000 0.493 54 L N 1.548 122.631 121.223 -0.233 0.000 2.397 54 L HA 0.350 4.690 4.340 0.000 0.000 0.271 54 L C 1.024 177.845 176.870 -0.082 0.000 1.148 54 L CA -0.629 54.120 54.840 -0.151 0.000 0.825 54 L CB 0.715 42.691 42.059 -0.139 0.000 1.117 54 L HN 0.418 nan 8.230 nan 0.000 0.456 55 A N 2.428 125.239 122.820 -0.016 0.000 2.371 55 A HA 0.217 4.538 4.320 0.000 0.000 0.257 55 A C 0.453 177.979 177.584 -0.098 0.000 1.089 55 A CA -0.228 51.842 52.037 0.054 0.000 0.794 55 A CB 0.643 19.689 19.000 0.076 0.000 1.029 55 A HN 0.716 nan 8.150 nan 0.000 0.488 56 S N 0.972 116.634 115.700 -0.062 0.000 2.702 56 S HA 0.330 4.800 4.470 0.000 0.000 0.314 56 S C 1.514 176.049 174.600 -0.107 0.000 1.244 56 S CA 1.446 59.604 58.200 -0.071 0.000 1.058 56 S CB -0.577 62.595 63.200 -0.047 0.000 0.783 56 S HN 2.514 nan 8.310 nan 0.000 0.503 57 G N 3.067 111.800 108.800 -0.111 0.000 2.258 57 G HA2 -0.246 3.714 3.960 0.000 0.000 0.233 57 G HA3 -0.246 3.714 3.960 0.000 0.000 0.233 57 G C 0.172 174.952 174.900 -0.201 0.000 1.006 57 G CA -0.083 44.949 45.100 -0.113 0.000 0.620 57 G HN 1.170 nan 8.290 nan 0.000 0.511 58 V N 3.697 123.377 119.914 -0.391 0.000 2.585 58 V HA 0.363 4.484 4.120 0.000 0.000 0.296 58 V C -1.073 174.882 176.094 -0.233 0.000 1.035 58 V CA -0.568 61.342 62.300 -0.649 0.000 1.084 58 V CB 0.846 32.008 31.823 -1.103 0.000 0.953 58 V HN 0.276 nan 8.190 nan 0.000 0.483 59 P HA 0.194 nan 4.420 nan 0.000 0.272 59 P C 0.498 177.894 177.300 0.159 0.000 1.223 59 P CA -0.288 62.887 63.100 0.125 0.000 0.784 59 P CB 0.727 32.568 31.700 0.235 0.000 0.923 60 A N 3.101 125.965 122.820 0.074 0.000 2.234 60 A HA -0.205 4.115 4.320 0.000 0.000 0.216 60 A C 1.825 179.430 177.584 0.033 0.000 1.167 60 A CA 1.134 53.199 52.037 0.046 0.000 0.698 60 A CB -0.929 18.079 19.000 0.014 0.000 0.779 60 A HN 0.670 nan 8.150 nan 0.000 0.475 61 R N -1.961 118.552 120.500 0.022 0.000 2.280 61 R HA 0.095 4.436 4.340 0.000 0.000 0.207 61 R C -0.386 175.775 176.300 -0.232 0.000 1.043 61 R CA 0.214 56.239 56.100 -0.126 0.000 1.006 61 R CB -0.405 29.773 30.300 -0.203 0.000 0.885 61 R HN 0.350 nan 8.270 nan 0.000 0.467 62 F N 1.757 121.700 119.950 -0.011 0.000 2.375 62 F HA 0.324 4.851 4.527 -0.000 0.000 0.333 62 F C 0.680 176.441 175.800 -0.066 0.000 1.104 62 F CA -0.117 57.871 58.000 -0.020 0.000 1.149 62 F CB 1.630 40.660 39.000 0.050 0.000 1.190 62 F HN 0.089 nan 8.300 nan 0.000 0.533 63 S N 0.795 116.553 115.700 0.097 0.000 2.565 63 S HA 0.888 5.358 4.470 0.000 0.000 0.269 63 S C -0.891 173.674 174.600 -0.059 0.000 1.153 63 S CA -0.717 57.488 58.200 0.009 0.000 0.835 63 S CB 1.635 64.820 63.200 -0.025 0.000 1.122 63 S HN 1.009 nan 8.310 nan 0.000 0.462 64 G N 0.236 109.011 108.800 -0.041 0.000 2.571 64 G HA2 0.732 4.692 3.960 0.000 0.000 0.304 64 G HA3 0.732 4.692 3.960 0.000 0.000 0.304 64 G C -1.139 173.790 174.900 0.047 0.000 1.314 64 G CA -0.719 44.358 45.100 -0.039 0.000 0.975 64 G HN 0.959 nan 8.290 nan 0.000 0.485 65 S N -1.563 114.195 115.700 0.097 0.000 2.656 65 S HA 0.987 5.457 4.470 0.000 0.000 0.273 65 S C 0.019 174.673 174.600 0.091 0.000 1.168 65 S CA 0.040 58.283 58.200 0.072 0.000 0.817 65 S CB 1.814 65.016 63.200 0.004 0.000 1.146 65 S HN 2.276 nan 8.310 nan 0.000 0.475 66 G N 0.526 109.271 108.800 -0.092 0.000 2.354 66 G HA2 0.444 4.404 3.960 0.000 0.000 0.582 66 G HA3 0.444 4.404 3.960 0.000 0.000 0.582 66 G C -0.972 173.490 174.900 -0.730 0.000 1.316 66 G CA 0.025 44.864 45.100 -0.434 0.000 0.995 66 G HN 1.837 nan 8.290 nan 0.000 0.573 67 S N -1.772 113.280 115.700 -1.080 0.000 2.627 67 S HA 0.894 5.364 4.470 0.000 0.000 0.268 67 S C 1.146 175.445 174.600 -0.503 0.000 1.130 67 S CA 0.685 58.490 58.200 -0.659 0.000 0.819 67 S CB 1.106 64.137 63.200 -0.283 0.000 1.100 67 S HN 3.050 nan 8.310 nan 0.000 0.465 68 G N 1.596 110.308 108.800 -0.147 0.000 2.677 68 G HA2 -0.354 3.606 3.960 0.000 0.000 0.321 68 G HA3 -0.354 3.606 3.960 0.000 0.000 0.321 68 G C 0.851 175.797 174.900 0.077 0.000 1.181 68 G CA 1.887 46.970 45.100 -0.029 0.000 0.965 68 G HN 2.339 nan 8.290 nan 0.000 0.548 69 T N -3.163 111.407 114.554 0.027 0.000 3.043 69 T HA 0.636 4.986 4.350 0.000 0.000 0.272 69 T C 0.479 175.243 174.700 0.107 0.000 0.990 69 T CA 1.182 63.342 62.100 0.100 0.000 0.897 69 T CB 0.745 69.647 68.868 0.057 0.000 1.111 69 T HN 1.079 nan 8.240 nan 0.000 0.529 70 S N 0.788 116.480 115.700 -0.013 0.000 2.605 70 S HA 0.731 5.201 4.470 0.000 0.000 0.308 70 S C -1.783 172.730 174.600 -0.145 0.000 1.113 70 S CA -0.606 57.595 58.200 0.002 0.000 1.049 70 S CB 0.573 63.754 63.200 -0.032 0.000 1.001 70 S HN 0.380 nan 8.310 nan 0.000 0.480 71 Y N 1.235 121.600 120.300 0.108 0.000 2.602 71 Y HA 0.722 5.272 4.550 0.000 0.000 0.342 71 Y C 0.462 176.553 175.900 0.318 0.000 1.029 71 Y CA -0.610 57.606 58.100 0.192 0.000 1.080 71 Y CB 2.176 40.764 38.460 0.212 0.000 1.284 71 Y HN 0.683 nan 8.280 nan 0.000 0.485 72 S N 0.813 116.810 115.700 0.495 0.000 2.625 72 S HA 0.763 5.233 4.470 0.000 0.000 0.271 72 S C -2.018 172.504 174.600 -0.130 0.000 1.161 72 S CA -0.950 57.426 58.200 0.294 0.000 0.820 72 S CB 1.895 65.155 63.200 0.099 0.000 1.137 72 S HN 0.765 nan 8.310 nan 0.000 0.470 73 L N 0.894 121.762 121.223 -0.592 0.000 2.385 73 L HA 0.812 5.152 4.340 0.000 0.000 0.273 73 L C -1.271 175.368 176.870 -0.386 0.000 0.990 73 L CA 0.003 54.373 54.840 -0.783 0.000 0.821 73 L CB 2.132 43.252 42.059 -1.564 0.000 1.279 73 L HN 0.932 nan 8.230 nan 0.000 0.412 74 T N 5.530 119.933 114.554 -0.252 0.000 2.876 74 T HA 0.607 4.957 4.350 0.000 0.000 0.289 74 T C -0.572 173.985 174.700 -0.238 0.000 1.014 74 T CA -0.309 61.670 62.100 -0.201 0.000 0.986 74 T CB 1.532 70.315 68.868 -0.142 0.000 1.021 74 T HN 0.398 nan 8.240 nan 0.000 0.458 75 I N 2.547 122.931 120.570 -0.309 0.000 2.411 75 I HA 0.232 4.402 4.170 0.000 0.000 0.284 75 I C 1.472 177.411 176.117 -0.296 0.000 1.012 75 I CA -0.715 60.303 61.300 -0.471 0.000 1.119 75 I CB 1.864 39.505 38.000 -0.599 0.000 1.261 75 I HN 0.753 nan 8.210 nan 0.000 0.448 76 S N 5.725 121.276 115.700 -0.248 0.000 2.383 76 S HA -0.059 4.411 4.470 0.000 0.000 0.227 76 S C 0.862 175.379 174.600 -0.139 0.000 1.026 76 S CA 0.513 58.619 58.200 -0.156 0.000 0.981 76 S CB -0.078 63.051 63.200 -0.117 0.000 0.818 76 S HN 0.785 nan 8.310 nan 0.000 0.472 77 R N 0.510 120.914 120.500 -0.160 0.000 2.539 77 R HA 0.600 4.940 4.340 0.000 0.000 0.295 77 R C -1.428 174.788 176.300 -0.141 0.000 1.138 77 R CA -0.665 55.361 56.100 -0.123 0.000 0.936 77 R CB 0.758 31.010 30.300 -0.081 0.000 1.182 77 R HN 0.060 nan 8.270 nan 0.000 0.459 78 V N 2.698 122.531 119.914 -0.136 0.000 2.814 78 V HA -0.052 4.068 4.120 0.000 0.000 0.307 78 V C 0.469 176.527 176.094 -0.060 0.000 1.089 78 V CA 0.968 63.199 62.300 -0.115 0.000 1.212 78 V CB 0.797 32.568 31.823 -0.087 0.000 0.912 78 V HN 0.753 nan 8.190 nan 0.000 0.497 79 E N 2.321 122.507 120.200 -0.023 0.000 2.312 79 E HA 0.563 4.913 4.350 0.000 0.000 0.267 79 E C 0.806 177.422 176.600 0.026 0.000 0.894 79 E CA -0.232 56.173 56.400 0.008 0.000 0.773 79 E CB 1.927 31.648 29.700 0.035 0.000 1.241 79 E HN 0.681 nan 8.360 nan 0.000 0.432 80 A N 2.289 125.114 122.820 0.007 0.000 1.929 80 A HA -0.316 4.004 4.320 0.000 0.000 0.221 80 A C 1.748 179.348 177.584 0.026 0.000 1.211 80 A CA 2.530 54.566 52.037 -0.003 0.000 0.657 80 A CB -0.829 18.157 19.000 -0.022 0.000 0.827 80 A HN 0.798 nan 8.150 nan 0.000 0.462 81 E N -0.921 119.314 120.200 0.057 0.000 2.478 81 E HA -0.131 4.219 4.350 0.000 0.000 0.198 81 E C 0.245 176.922 176.600 0.127 0.000 1.046 81 E CA 0.917 57.365 56.400 0.080 0.000 0.870 81 E CB -0.263 29.500 29.700 0.104 0.000 0.818 81 E HN 0.502 nan 8.360 nan 0.000 0.527 82 D N 1.478 121.978 120.400 0.167 0.000 2.349 82 D HA 0.083 4.723 4.640 0.000 0.000 0.224 82 D C 0.176 176.613 176.300 0.228 0.000 1.029 82 D CA 0.457 54.625 54.000 0.280 0.000 0.879 82 D CB 0.185 41.155 40.800 0.283 0.000 0.906 82 D HN 0.304 nan 8.370 nan 0.000 0.528 83 A N 0.723 123.610 122.820 0.112 0.000 2.515 83 A HA 0.484 4.804 4.320 0.000 0.000 0.263 83 A C 0.496 178.091 177.584 0.018 0.000 1.096 83 A CA 0.478 52.560 52.037 0.074 0.000 0.769 83 A CB -0.076 18.932 19.000 0.013 0.000 1.040 83 A HN 0.212 nan 8.150 nan 0.000 0.505 84 A N 2.326 125.156 122.820 0.017 0.000 2.457 84 A HA 0.768 5.088 4.320 0.000 0.000 0.305 84 A C -0.332 177.156 177.584 -0.160 0.000 1.110 84 A CA -0.327 51.606 52.037 -0.173 0.000 0.616 84 A CB 0.264 18.967 19.000 -0.495 0.000 1.371 84 A HN 0.879 nan 8.150 nan 0.000 0.525 85 T N 0.812 115.182 114.554 -0.307 0.000 2.807 85 T HA 0.652 5.002 4.350 0.000 0.000 0.279 85 T C -1.609 172.804 174.700 -0.478 0.000 0.993 85 T CA 0.193 62.128 62.100 -0.274 0.000 0.970 85 T CB 0.503 69.218 68.868 -0.254 0.000 0.950 85 T HN 0.361 nan 8.240 nan 0.000 0.441 86 Y N 1.729 121.913 120.300 -0.192 0.000 2.352 86 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 86 Y C -0.560 175.337 175.900 -0.005 0.000 0.992 86 Y CA -1.081 57.025 58.100 0.011 0.000 1.100 86 Y CB 1.115 39.662 38.460 0.144 0.000 1.192 86 Y HN 0.584 nan 8.280 nan 0.000 0.458 87 Y N 1.707 122.274 120.300 0.445 0.000 2.409 87 Y HA 0.520 5.070 4.550 0.000 0.000 0.343 87 Y C 0.183 176.213 175.900 0.217 0.000 0.973 87 Y CA -1.381 56.924 58.100 0.342 0.000 1.064 87 Y CB 1.276 39.944 38.460 0.347 0.000 1.207 87 Y HN 0.745 nan 8.280 nan 0.000 0.452 88 c N 2.003 120.587 118.600 -0.026 0.000 2.382 88 c HA 0.767 5.338 4.570 0.000 0.000 0.363 88 c C -0.458 173.518 174.090 -0.190 0.000 1.213 88 c CA -0.547 55.438 56.329 -0.573 0.000 2.363 88 c CB 1.234 43.045 42.510 -1.166 0.000 2.397 88 c HN 0.861 nan 8.230 nan 0.000 0.573 89 Q N 1.658 121.277 119.800 -0.302 0.000 2.295 89 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 89 Q C -1.630 174.244 176.000 -0.210 0.000 1.010 89 Q CA 0.025 55.624 55.803 -0.341 0.000 0.856 89 Q CB 2.386 30.873 28.738 -0.418 0.000 1.349 89 Q HN 1.036 nan 8.270 nan 0.000 0.412 90 Q N 1.832 121.503 119.800 -0.216 0.000 2.433 90 Q HA 0.568 4.908 4.340 0.000 0.000 0.279 90 Q C -0.983 175.062 176.000 0.074 0.000 1.105 90 Q CA -0.548 55.219 55.803 -0.060 0.000 0.815 90 Q CB 1.635 30.292 28.738 -0.135 0.000 1.403 90 Q HN 0.682 nan 8.270 nan 0.000 0.435 91 W N 1.571 122.889 121.300 0.029 0.000 1.686 91 W HA 0.369 5.029 4.660 0.000 0.000 0.263 91 W C -0.077 176.493 176.519 0.085 0.000 0.860 91 W CA -0.607 56.766 57.345 0.047 0.000 1.635 91 W CB 0.393 29.892 29.460 0.064 0.000 0.998 91 W HN 0.790 nan 8.180 nan 0.000 0.464 92 S N 0.416 116.295 115.700 0.298 0.000 2.383 92 S HA -0.114 4.357 4.470 0.000 0.000 0.229 92 S C 1.052 175.784 174.600 0.220 0.000 1.030 92 S CA 1.826 60.161 58.200 0.226 0.000 1.002 92 S CB 0.001 63.293 63.200 0.155 0.000 0.829 92 S HN 0.283 nan 8.310 nan 0.000 0.467 93 S N 0.299 116.131 115.700 0.220 0.000 2.500 93 S HA 0.529 4.999 4.470 0.000 0.000 0.301 93 S C -0.971 173.792 174.600 0.271 0.000 1.092 93 S CA -0.882 57.444 58.200 0.211 0.000 1.030 93 S CB 1.446 64.718 63.200 0.120 0.000 1.031 93 S HN 0.401 nan 8.310 nan 0.000 0.483 94 H N 3.425 122.630 119.070 0.225 0.000 2.525 94 H HA 0.590 5.147 4.556 0.000 0.000 0.339 94 H C -2.013 173.362 175.328 0.079 0.000 1.109 94 H CA -0.982 55.201 56.048 0.226 0.000 1.352 94 H CB 0.769 30.719 29.762 0.312 0.000 1.461 94 H HN 0.616 nan 8.280 nan 0.000 0.533 95 P HA 0.215 nan 4.420 nan 0.000 0.276 95 P C -2.846 174.077 177.300 -0.627 0.000 1.244 95 P CA -1.724 60.797 63.100 -0.966 0.000 0.801 95 P CB 0.608 31.925 31.700 -0.638 0.000 1.006 96 P HA 0.151 nan 4.420 nan 0.000 0.278 96 P C -0.602 176.391 177.300 -0.513 0.000 1.238 96 P CA 0.067 62.660 63.100 -0.846 0.000 0.794 96 P CB 0.647 31.442 31.700 -1.507 0.000 0.955 97 T N -0.889 113.429 114.554 -0.395 0.000 2.900 97 T HA 0.684 5.034 4.350 0.000 0.000 0.295 97 T C -0.745 173.776 174.700 -0.299 0.000 1.044 97 T CA -0.559 61.400 62.100 -0.236 0.000 0.995 97 T CB 0.815 69.595 68.868 -0.147 0.000 1.072 97 T HN 0.095 nan 8.240 nan 0.000 0.473 98 F N 0.592 120.477 119.950 -0.107 0.000 2.480 98 F HA 0.672 5.199 4.527 0.000 0.000 0.329 98 F C 1.182 176.977 175.800 -0.008 0.000 1.091 98 F CA -0.519 57.448 58.000 -0.056 0.000 0.972 98 F CB 1.815 40.760 39.000 -0.093 0.000 1.150 98 F HN 1.009 nan 8.300 nan 0.000 0.467 99 G N 0.068 108.989 108.800 0.202 0.000 2.634 99 G HA2 0.316 4.276 3.960 0.000 0.000 0.255 99 G HA3 0.316 4.276 3.960 0.000 0.000 0.255 99 G C 0.587 175.666 174.900 0.297 0.000 1.205 99 G CA -0.154 45.049 45.100 0.172 0.000 0.884 99 G HN 0.744 nan 8.290 nan 0.000 0.549 100 S N -0.833 114.993 115.700 0.210 0.000 2.593 100 S HA 0.449 4.920 4.470 0.000 0.000 0.217 100 S C 1.092 175.794 174.600 0.170 0.000 0.966 100 S CA 0.518 58.856 58.200 0.230 0.000 0.914 100 S CB -0.518 62.758 63.200 0.126 0.000 0.776 100 S HN 2.350 nan 8.310 nan 0.000 0.523 101 G N -0.184 108.643 108.800 0.044 0.000 2.697 101 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 101 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 101 G C -0.711 174.130 174.900 -0.099 0.000 1.179 101 G CA -0.615 44.293 45.100 -0.321 0.000 0.765 101 G HN 0.378 nan 8.290 nan 0.000 0.649 102 T N 2.013 116.539 114.554 -0.047 0.000 2.786 102 T HA 0.540 4.890 4.350 0.000 0.000 0.283 102 T C 0.256 174.993 174.700 0.061 0.000 0.992 102 T CA -0.526 61.606 62.100 0.053 0.000 0.954 102 T CB 1.525 70.477 68.868 0.140 0.000 0.934 102 T HN 0.686 nan 8.240 nan 0.000 0.440 103 K N 3.403 123.829 120.400 0.043 0.000 2.227 103 K HA 0.469 4.790 4.320 0.000 0.000 0.280 103 K C -0.890 175.773 176.600 0.105 0.000 1.041 103 K CA -0.801 55.523 56.287 0.063 0.000 0.905 103 K CB 0.617 33.137 32.500 0.034 0.000 1.068 103 K HN 0.319 nan 8.250 nan 0.000 0.470 104 L N 4.658 125.975 121.223 0.157 0.000 2.257 104 L HA 0.283 4.623 4.340 0.000 0.000 0.290 104 L C -0.911 176.032 176.870 0.122 0.000 1.044 104 L CA 0.208 55.132 54.840 0.141 0.000 0.810 104 L CB 1.033 43.210 42.059 0.196 0.000 1.193 104 L HN 0.636 nan 8.230 nan 0.000 0.425 105 E N 5.536 125.804 120.200 0.113 0.000 2.216 105 E HA 0.407 4.757 4.350 0.000 0.000 0.279 105 E C -0.814 175.856 176.600 0.118 0.000 0.997 105 E CA -0.765 55.722 56.400 0.146 0.000 0.817 105 E CB 1.823 31.639 29.700 0.193 0.000 1.096 105 E HN 0.415 nan 8.360 nan 0.000 0.393 106 I N 2.914 123.542 120.570 0.097 0.000 2.353 106 I HA 0.180 4.350 4.170 0.000 0.000 0.293 106 I C 0.417 176.548 176.117 0.024 0.000 0.992 106 I CA -0.589 60.733 61.300 0.036 0.000 1.268 106 I CB 0.895 38.885 38.000 -0.017 0.000 1.387 106 I HN 0.338 nan 8.210 nan 0.000 0.478 107 K N 6.923 127.327 120.400 0.007 0.000 2.218 107 K HA 0.523 4.843 4.320 0.000 0.000 0.276 107 K C -0.020 176.426 176.600 -0.257 0.000 1.022 107 K CA -0.466 55.797 56.287 -0.040 0.000 0.946 107 K CB 1.402 33.936 32.500 0.057 0.000 1.000 107 K HN 0.673 nan 8.250 nan 0.000 0.468 108 R N -0.286 119.871 120.500 -0.572 0.000 2.781 108 R HA 0.603 4.943 4.340 0.000 0.000 0.268 108 R C -1.232 174.896 176.300 -0.288 0.000 1.047 108 R CA -1.049 54.802 56.100 -0.415 0.000 0.925 108 R CB 0.633 30.655 30.300 -0.462 0.000 1.246 108 R HN 0.495 nan 8.270 nan 0.000 0.456 109 A N 0.921 123.682 122.820 -0.098 0.000 2.466 109 A HA 0.199 4.519 4.320 0.000 0.000 0.238 109 A C -0.554 177.140 177.584 0.183 0.000 1.074 109 A CA -0.091 51.977 52.037 0.051 0.000 0.774 109 A CB -0.166 18.858 19.000 0.040 0.000 1.015 109 A HN 0.656 nan 8.150 nan 0.000 0.498 110 D N 0.234 120.793 120.400 0.266 0.000 2.423 110 D HA 0.447 5.087 4.640 0.000 0.000 0.238 110 D C 0.099 176.571 176.300 0.287 0.000 1.142 110 D CA 1.515 55.726 54.000 0.352 0.000 0.884 110 D CB 0.901 41.846 40.800 0.242 0.000 1.199 110 D HN 0.778 nan 8.370 nan 0.000 0.438 111 A N 0.850 123.886 122.820 0.359 0.000 2.459 111 A HA 0.672 4.992 4.320 0.000 0.000 0.296 111 A C -0.595 177.135 177.584 0.243 0.000 1.039 111 A CA -0.685 51.504 52.037 0.254 0.000 0.698 111 A CB 1.462 20.589 19.000 0.212 0.000 1.261 111 A HN 0.538 nan 8.150 nan 0.000 0.405 112 A N 3.653 126.564 122.820 0.152 0.000 2.340 112 A HA 0.768 5.088 4.320 0.000 0.000 0.268 112 A C -2.276 175.330 177.584 0.036 0.000 1.100 112 A CA -1.399 50.676 52.037 0.063 0.000 0.803 112 A CB -0.277 18.768 19.000 0.076 0.000 1.043 112 A HN 0.595 nan 8.150 nan 0.000 0.488 113 P HA 0.186 nan 4.420 nan 0.000 0.272 113 P C -0.457 176.878 177.300 0.058 0.000 1.223 113 P CA 0.082 63.219 63.100 0.061 0.000 0.784 113 P CB 0.507 32.137 31.700 -0.117 0.000 0.923 114 T N 1.686 116.302 114.554 0.102 0.000 2.733 114 T HA 0.304 4.654 4.350 0.000 0.000 0.294 114 T C 0.116 174.872 174.700 0.094 0.000 0.956 114 T CA -0.322 61.826 62.100 0.080 0.000 0.987 114 T CB 0.227 69.146 68.868 0.084 0.000 0.920 114 T HN 0.070 nan 8.240 nan 0.000 0.470 115 V N 3.592 123.538 119.914 0.054 0.000 2.481 115 V HA 0.571 4.691 4.120 0.000 0.000 0.286 115 V C 0.160 176.283 176.094 0.047 0.000 1.042 115 V CA -0.601 61.729 62.300 0.050 0.000 0.928 115 V CB 1.680 33.493 31.823 -0.017 0.000 0.986 115 V HN 0.910 nan 8.190 nan 0.000 0.462 116 S N 4.811 120.564 115.700 0.087 0.000 2.614 116 S HA 0.632 5.102 4.470 0.000 0.000 0.288 116 S C -0.619 173.893 174.600 -0.147 0.000 1.137 116 S CA -0.354 57.828 58.200 -0.030 0.000 0.992 116 S CB 1.700 64.989 63.200 0.148 0.000 1.026 116 S HN 0.680 nan 8.310 nan 0.000 0.486 117 I N 2.868 123.239 120.570 -0.332 0.000 2.525 117 I HA 0.679 4.849 4.170 0.000 0.000 0.301 117 I C -1.783 173.981 176.117 -0.588 0.000 0.992 117 I CA -1.011 60.170 61.300 -0.199 0.000 1.162 117 I CB 0.869 38.919 38.000 0.083 0.000 1.332 117 I HN 0.555 nan 8.210 nan 0.000 0.458 118 F N 6.472 126.436 119.950 0.023 0.000 2.562 118 F HA 0.499 5.026 4.527 0.000 0.000 0.319 118 F C -2.280 173.380 175.800 -0.233 0.000 1.154 118 F CA -2.108 55.819 58.000 -0.120 0.000 0.931 118 F CB 1.253 40.197 39.000 -0.093 0.000 1.198 118 F HN 0.262 nan 8.300 nan 0.000 0.444 119 P HA 0.169 nan 4.420 nan 0.000 0.271 119 P C -2.576 174.576 177.300 -0.247 0.000 1.233 119 P CA -1.155 61.607 63.100 -0.564 0.000 0.789 119 P CB -0.052 31.169 31.700 -0.797 0.000 0.951 120 P HA 0.021 nan 4.420 nan 0.000 0.268 120 P C 0.023 177.207 177.300 -0.193 0.000 1.205 120 P CA 0.125 63.049 63.100 -0.292 0.000 0.771 120 P CB 0.095 31.497 31.700 -0.496 0.000 0.858 121 S N 1.209 116.825 115.700 -0.140 0.000 2.579 121 S HA 0.047 4.517 4.470 0.000 0.000 0.275 121 S C 1.479 176.028 174.600 -0.086 0.000 1.345 121 S CA 0.276 58.419 58.200 -0.095 0.000 1.031 121 S CB 0.169 63.322 63.200 -0.078 0.000 0.892 121 S HN 0.474 nan 8.310 nan 0.000 0.529 122 S N 1.796 117.463 115.700 -0.055 0.000 2.387 122 S HA -0.227 4.243 4.470 0.000 0.000 0.230 122 S C 1.458 176.034 174.600 -0.040 0.000 1.035 122 S CA 1.417 59.594 58.200 -0.037 0.000 1.014 122 S CB -0.954 62.235 63.200 -0.019 0.000 0.836 122 S HN 0.870 nan 8.310 nan 0.000 0.466 123 E N 1.323 121.497 120.200 -0.043 0.000 2.070 123 E HA -0.276 4.074 4.350 0.000 0.000 0.197 123 E C 2.366 178.936 176.600 -0.050 0.000 1.004 123 E CA 1.524 57.900 56.400 -0.041 0.000 0.805 123 E CB -0.287 29.388 29.700 -0.041 0.000 0.744 123 E HN 0.767 nan 8.360 nan 0.000 0.451 124 Q N 0.772 120.530 119.800 -0.070 0.000 2.172 124 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 124 Q C 2.259 178.213 176.000 -0.077 0.000 0.964 124 Q CA 0.715 56.471 55.803 -0.080 0.000 0.855 124 Q CB 0.057 28.730 28.738 -0.108 0.000 0.918 124 Q HN 0.286 nan 8.270 nan 0.000 0.444 125 L N 0.040 121.216 121.223 -0.079 0.000 2.017 125 L HA -0.179 4.161 4.340 0.000 0.000 0.208 125 L C 2.482 179.337 176.870 -0.026 0.000 1.073 125 L CA 1.550 56.355 54.840 -0.058 0.000 0.745 125 L CB -0.781 41.252 42.059 -0.043 0.000 0.894 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 T N -0.345 114.196 114.554 -0.022 0.000 2.649 126 T HA -0.248 4.102 4.350 0.000 0.000 0.268 126 T C 1.841 176.531 174.700 -0.016 0.000 1.036 126 T CA 2.036 64.127 62.100 -0.015 0.000 1.157 126 T CB -0.334 68.524 68.868 -0.016 0.000 0.861 126 T HN 0.562 nan 8.240 nan 0.000 0.445 127 S N -0.215 115.471 115.700 -0.025 0.000 2.593 127 S HA 0.421 4.891 4.470 0.000 0.000 0.217 127 S C 1.715 176.303 174.600 -0.021 0.000 0.966 127 S CA 0.600 58.786 58.200 -0.023 0.000 0.914 127 S CB 0.228 63.412 63.200 -0.027 0.000 0.776 127 S HN 0.794 nan 8.310 nan 0.000 0.523 128 G N -0.041 108.747 108.800 -0.020 0.000 2.238 128 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 128 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 128 G C 0.352 175.238 174.900 -0.023 0.000 0.996 128 G CA -0.305 44.787 45.100 -0.014 0.000 0.632 128 G HN 1.046 nan 8.290 nan 0.000 0.503 129 G N -0.450 108.322 108.800 -0.046 0.000 2.491 129 G HA2 0.851 4.811 3.960 0.000 0.000 0.327 129 G HA3 0.851 4.811 3.960 0.000 0.000 0.327 129 G C -0.317 174.512 174.900 -0.118 0.000 1.189 129 G CA 0.027 45.086 45.100 -0.069 0.000 0.956 129 G HN 1.680 nan 8.290 nan 0.000 0.491 130 A N 0.137 122.859 122.820 -0.163 0.000 2.497 130 A HA 0.669 4.989 4.320 0.000 0.000 0.280 130 A C -0.475 176.927 177.584 -0.303 0.000 1.065 130 A CA -0.463 51.389 52.037 -0.309 0.000 0.781 130 A CB 1.127 19.865 19.000 -0.437 0.000 1.289 130 A HN 0.828 nan 8.150 nan 0.000 0.415 131 S N 1.052 116.572 115.700 -0.300 0.000 2.478 131 S HA 0.638 5.108 4.470 0.000 0.000 0.312 131 S C -0.158 174.269 174.600 -0.287 0.000 1.094 131 S CA -0.598 57.441 58.200 -0.269 0.000 1.081 131 S CB 1.602 64.682 63.200 -0.200 0.000 1.007 131 S HN 0.713 nan 8.310 nan 0.000 0.475 132 V N 3.245 122.965 119.914 -0.323 0.000 2.472 132 V HA 0.580 4.700 4.120 0.000 0.000 0.290 132 V C -0.264 175.732 176.094 -0.163 0.000 1.037 132 V CA -0.621 61.553 62.300 -0.211 0.000 0.908 132 V CB 1.496 33.200 31.823 -0.197 0.000 0.985 132 V HN 0.667 nan 8.190 nan 0.000 0.454 133 V N 3.529 123.496 119.914 0.089 0.000 2.588 133 V HA 0.453 4.573 4.120 0.000 0.000 0.304 133 V C -0.620 175.586 176.094 0.186 0.000 1.042 133 V CA -0.443 61.890 62.300 0.055 0.000 0.877 133 V CB 1.943 33.664 31.823 -0.170 0.000 0.996 133 V HN 1.034 nan 8.190 nan 0.000 0.425 134 c N 6.448 125.123 118.600 0.126 0.000 2.364 134 c HA 0.746 5.316 4.570 0.000 0.000 0.324 134 c C -0.874 173.168 174.090 -0.080 0.000 1.234 134 c CA -0.673 55.689 56.329 0.054 0.000 1.417 134 c CB -0.109 42.395 42.510 -0.011 0.000 2.101 134 c HN 0.673 nan 8.230 nan 0.000 0.466 135 F N 5.771 125.854 119.950 0.220 0.000 2.420 135 F HA 0.682 5.209 4.527 0.000 0.000 0.342 135 F C -0.011 175.859 175.800 0.117 0.000 1.113 135 F CA -0.850 57.251 58.000 0.168 0.000 1.059 135 F CB 1.285 40.411 39.000 0.211 0.000 1.128 135 F HN 0.289 nan 8.300 nan 0.000 0.475 136 L N 4.680 126.104 121.223 0.334 0.000 2.353 136 L HA 0.447 4.787 4.340 0.000 0.000 0.270 136 L C -0.665 176.447 176.870 0.404 0.000 1.003 136 L CA -0.316 54.675 54.840 0.250 0.000 0.862 136 L CB 0.692 42.804 42.059 0.088 0.000 1.221 136 L HN 0.445 nan 8.230 nan 0.000 0.430 137 N N 2.771 121.661 118.700 0.316 0.000 2.370 137 N HA 0.419 5.159 4.740 0.000 0.000 0.303 137 N C -0.330 175.311 175.510 0.219 0.000 1.103 137 N CA -0.646 52.548 53.050 0.240 0.000 0.848 137 N CB 1.520 40.079 38.487 0.121 0.000 1.235 137 N HN 0.409 nan 8.380 nan 0.000 0.496 138 N N 0.366 119.115 118.700 0.082 0.000 2.738 138 N HA -0.199 4.541 4.740 0.000 0.000 0.249 138 N C -1.013 174.565 175.510 0.113 0.000 1.047 138 N CA 0.678 53.747 53.050 0.032 0.000 0.707 138 N CB -1.660 36.852 38.487 0.043 0.000 0.937 138 N HN 0.473 nan 8.380 nan 0.000 0.545 139 F N -1.317 118.701 119.950 0.114 0.000 2.507 139 F HA 0.804 5.331 4.527 0.000 0.000 0.327 139 F C -0.163 175.826 175.800 0.315 0.000 1.068 139 F CA -1.326 56.724 58.000 0.083 0.000 0.965 139 F CB 1.117 40.008 39.000 -0.181 0.000 1.192 139 F HN 0.022 nan 8.300 nan 0.000 0.476 140 Y N 2.593 123.144 120.300 0.418 0.000 2.534 140 Y HA 0.542 5.092 4.550 0.000 0.000 0.345 140 Y C -2.738 173.484 175.900 0.538 0.000 1.031 140 Y CA -2.453 55.914 58.100 0.446 0.000 1.022 140 Y CB 2.649 41.270 38.460 0.269 0.000 1.292 140 Y HN 0.511 nan 8.280 nan 0.000 0.459 141 P HA 0.076 nan 4.420 nan 0.000 0.286 141 P C -0.583 176.634 177.300 -0.139 0.000 1.293 141 P CA -0.016 62.546 63.100 -0.896 0.000 0.770 141 P CB 0.907 32.184 31.700 -0.705 0.000 1.206 142 K N -1.124 119.020 120.400 -0.426 0.000 2.365 142 K HA 0.016 4.336 4.320 0.000 0.000 0.199 142 K C 0.163 176.785 176.600 0.037 0.000 1.045 142 K CA 0.856 56.899 56.287 -0.407 0.000 0.962 142 K CB -0.412 31.413 32.500 -1.125 0.000 0.759 142 K HN 0.259 nan 8.250 nan 0.000 0.469 143 D N 1.468 121.847 120.400 -0.035 0.000 2.351 143 D HA 0.286 4.926 4.640 0.000 0.000 0.251 143 D C -0.391 175.941 176.300 0.053 0.000 1.137 143 D CA 0.241 54.221 54.000 -0.033 0.000 0.879 143 D CB 1.260 41.990 40.800 -0.116 0.000 1.181 143 D HN 0.202 nan 8.370 nan 0.000 0.448 144 I N 1.435 122.033 120.570 0.048 0.000 2.763 144 I HA 0.140 4.311 4.170 0.000 0.000 0.292 144 I C -1.914 174.231 176.117 0.046 0.000 1.610 144 I CA -0.577 60.728 61.300 0.007 0.000 1.002 144 I CB 2.029 39.906 38.000 -0.206 0.000 1.416 144 I HN 0.434 nan 8.210 nan 0.000 0.479 145 N N 5.845 124.547 118.700 0.003 0.000 2.416 145 N HA 0.631 5.371 4.740 0.000 0.000 0.276 145 N C -2.091 173.393 175.510 -0.043 0.000 1.261 145 N CA -0.630 52.438 53.050 0.029 0.000 0.790 145 N CB 2.753 41.262 38.487 0.036 0.000 1.554 145 N HN 0.437 nan 8.380 nan 0.000 0.481 146 V N -0.090 119.792 119.914 -0.054 0.000 2.604 146 V HA 0.582 4.702 4.120 0.000 0.000 0.305 146 V C -1.003 174.991 176.094 -0.167 0.000 1.043 146 V CA -0.508 61.692 62.300 -0.167 0.000 0.888 146 V CB 1.455 33.130 31.823 -0.247 0.000 0.995 146 V HN 0.738 nan 8.190 nan 0.000 0.429 147 K N 5.066 125.333 120.400 -0.220 0.000 2.203 147 K HA 0.535 4.855 4.320 0.000 0.000 0.251 147 K C -1.713 174.725 176.600 -0.270 0.000 0.944 147 K CA -0.370 55.832 56.287 -0.142 0.000 0.829 147 K CB 2.122 34.582 32.500 -0.067 0.000 1.125 147 K HN 0.738 nan 8.250 nan 0.000 0.430 148 W N 2.036 123.329 121.300 -0.012 0.000 2.391 148 W HA 0.363 5.023 4.660 0.000 0.000 0.311 148 W C -0.202 176.295 176.519 -0.038 0.000 1.087 148 W CA -0.498 56.841 57.345 -0.010 0.000 1.209 148 W CB 1.241 30.708 29.460 0.011 0.000 1.273 148 W HN 0.169 nan 8.180 nan 0.000 0.482 149 K N 4.666 125.167 120.400 0.169 0.000 2.413 149 K HA 0.439 4.759 4.320 0.000 0.000 0.257 149 K C -0.611 175.959 176.600 -0.050 0.000 0.946 149 K CA -0.816 55.489 56.287 0.029 0.000 0.823 149 K CB 1.492 33.971 32.500 -0.034 0.000 1.109 149 K HN 0.469 nan 8.250 nan 0.000 0.427 150 I N 0.194 120.662 120.570 -0.170 0.000 2.304 150 I HA 0.367 4.537 4.170 0.000 0.000 0.291 150 I C 0.073 175.936 176.117 -0.423 0.000 1.018 150 I CA -0.347 60.674 61.300 -0.465 0.000 1.260 150 I CB 0.920 38.596 38.000 -0.541 0.000 1.390 150 I HN 0.650 nan 8.210 nan 0.000 0.475 151 D N 4.583 124.719 120.400 -0.439 0.000 4.635 151 D HA -0.184 4.456 4.640 0.000 0.000 0.145 151 D C 0.852 177.057 176.300 -0.157 0.000 0.678 151 D CA 2.230 56.075 54.000 -0.259 0.000 1.200 151 D CB -1.178 39.537 40.800 -0.141 0.000 0.687 151 D HN 1.037 nan 8.370 nan 0.000 0.557 152 G N 0.082 108.815 108.800 -0.111 0.000 2.287 152 G HA2 0.302 4.262 3.960 0.000 0.000 0.235 152 G HA3 0.302 4.262 3.960 0.000 0.000 0.235 152 G C 0.402 175.243 174.900 -0.098 0.000 1.258 152 G CA 0.913 45.965 45.100 -0.081 0.000 0.884 152 G HN 0.940 nan 8.290 nan 0.000 0.518 153 S N 0.563 116.217 115.700 -0.077 0.000 3.219 153 S HA 0.072 4.542 4.470 0.000 0.000 0.278 153 S C 0.207 174.771 174.600 -0.059 0.000 1.024 153 S CA 0.231 58.390 58.200 -0.068 0.000 1.528 153 S CB 0.159 63.327 63.200 -0.054 0.000 1.548 153 S HN 0.717 nan 8.310 nan 0.000 0.596 154 E N 2.228 122.384 120.200 -0.074 0.000 2.216 154 E HA 0.380 4.730 4.350 0.000 0.000 0.260 154 E C -0.316 176.253 176.600 -0.051 0.000 0.880 154 E CA -0.687 55.675 56.400 -0.064 0.000 0.765 154 E CB 1.138 30.788 29.700 -0.082 0.000 1.174 154 E HN 0.626 nan 8.360 nan 0.000 0.417 155 R N 2.893 123.381 120.500 -0.020 0.000 2.594 155 R HA 0.227 4.567 4.340 0.000 0.000 0.272 155 R C -0.640 175.673 176.300 0.021 0.000 1.074 155 R CA -0.023 56.086 56.100 0.015 0.000 1.105 155 R CB 0.697 31.008 30.300 0.018 0.000 1.008 155 R HN 0.665 nan 8.270 nan 0.000 0.472 156 Q N 2.035 121.876 119.800 0.068 0.000 2.397 156 Q HA 0.237 4.577 4.340 0.000 0.000 0.275 156 Q C -1.276 174.771 176.000 0.078 0.000 1.090 156 Q CA -0.960 54.873 55.803 0.050 0.000 0.809 156 Q CB 1.443 30.192 28.738 0.018 0.000 1.362 156 Q HN 0.727 nan 8.270 nan 0.000 0.431 157 N N 1.081 119.808 118.700 0.045 0.000 2.491 157 N HA 0.619 5.359 4.740 0.000 0.000 0.279 157 N C 0.199 175.709 175.510 -0.001 0.000 1.236 157 N CA 0.252 53.325 53.050 0.038 0.000 0.982 157 N CB 1.242 39.752 38.487 0.039 0.000 1.194 157 N HN 0.907 nan 8.380 nan 0.000 0.582 158 G N -2.191 106.604 108.800 -0.008 0.000 2.131 158 G HA2 -0.096 3.864 3.960 0.000 0.000 0.201 158 G HA3 -0.096 3.864 3.960 0.000 0.000 0.201 158 G C -0.319 174.530 174.900 -0.084 0.000 1.000 158 G CA 0.191 45.266 45.100 -0.042 0.000 0.680 158 G HN 1.325 nan 8.290 nan 0.000 0.514 159 V N -1.256 118.632 119.914 -0.043 0.000 2.732 159 V HA 0.933 5.053 4.120 0.000 0.000 0.310 159 V C -0.480 175.613 176.094 -0.002 0.000 1.053 159 V CA -1.458 60.814 62.300 -0.046 0.000 0.957 159 V CB 1.925 33.796 31.823 0.079 0.000 1.018 159 V HN 0.384 nan 8.190 nan 0.000 0.452 160 L N 4.676 125.889 121.223 -0.017 0.000 2.376 160 L HA 0.629 4.969 4.340 0.000 0.000 0.275 160 L C -0.388 176.446 176.870 -0.060 0.000 0.987 160 L CA -0.210 54.615 54.840 -0.026 0.000 0.828 160 L CB 1.291 43.327 42.059 -0.040 0.000 1.249 160 L HN 0.937 nan 8.230 nan 0.000 0.409 161 N N 1.236 119.854 118.700 -0.137 0.000 2.384 161 N HA 0.775 5.515 4.740 0.000 0.000 0.301 161 N C -1.016 174.164 175.510 -0.550 0.000 1.133 161 N CA -0.563 52.249 53.050 -0.397 0.000 0.853 161 N CB 2.142 40.276 38.487 -0.590 0.000 1.241 161 N HN 0.442 nan 8.380 nan 0.000 0.502 162 S N 0.432 115.752 115.700 -0.633 0.000 2.540 162 S HA 0.555 5.025 4.470 0.000 0.000 0.275 162 S C -1.879 172.493 174.600 -0.379 0.000 1.123 162 S CA -0.694 57.291 58.200 -0.358 0.000 0.907 162 S CB 0.673 63.825 63.200 -0.080 0.000 1.081 162 S HN 0.485 nan 8.310 nan 0.000 0.476 163 W N 3.040 124.422 121.300 0.137 0.000 2.736 163 W HA 0.356 5.016 4.660 0.000 0.000 0.335 163 W C 0.447 177.044 176.519 0.131 0.000 1.059 163 W CA -0.824 56.617 57.345 0.160 0.000 1.226 163 W CB 1.593 31.150 29.460 0.162 0.000 1.416 163 W HN 0.784 nan 8.180 nan 0.000 0.505 164 T N -1.197 113.554 114.554 0.329 0.000 2.849 164 T HA 0.169 4.520 4.350 0.000 0.000 0.284 164 T C 0.057 174.890 174.700 0.221 0.000 1.004 164 T CA -0.533 61.689 62.100 0.203 0.000 1.021 164 T CB 1.300 70.226 68.868 0.098 0.000 1.013 164 T HN 0.132 nan 8.240 nan 0.000 0.527 165 D N 0.594 121.071 120.400 0.127 0.000 2.360 165 D HA 0.130 4.770 4.640 0.000 0.000 0.242 165 D C 0.353 176.634 176.300 -0.032 0.000 1.184 165 D CA -0.209 53.847 54.000 0.094 0.000 0.930 165 D CB 0.364 41.192 40.800 0.048 0.000 1.161 165 D HN 0.704 nan 8.370 nan 0.000 0.447 166 Q N 0.984 120.708 119.800 -0.127 0.000 2.263 166 Q HA -0.060 4.280 4.340 0.000 0.000 0.289 166 Q C -0.216 175.623 176.000 -0.269 0.000 1.061 166 Q CA 0.053 55.578 55.803 -0.463 0.000 0.927 166 Q CB 0.527 29.024 28.738 -0.402 0.000 1.154 166 Q HN 0.318 nan 8.270 nan 0.000 0.378 167 D N 2.607 122.828 120.400 -0.300 0.000 2.458 167 D HA -0.041 4.599 4.640 0.000 0.000 0.243 167 D C 0.114 176.337 176.300 -0.127 0.000 1.146 167 D CA 0.224 54.121 54.000 -0.172 0.000 0.877 167 D CB 1.250 41.955 40.800 -0.160 0.000 1.176 167 D HN 0.648 nan 8.370 nan 0.000 0.461 168 S N 3.197 118.850 115.700 -0.078 0.000 2.368 168 S HA -0.144 4.326 4.470 0.000 0.000 0.225 168 S C 1.681 176.260 174.600 -0.036 0.000 1.030 168 S CA 1.071 59.245 58.200 -0.044 0.000 0.999 168 S CB 0.208 63.395 63.200 -0.021 0.000 0.844 168 S HN 0.514 nan 8.310 nan 0.000 0.459 169 K N 0.229 120.605 120.400 -0.040 0.000 2.098 169 K HA 0.050 4.370 4.320 0.000 0.000 0.203 169 K C 1.525 178.095 176.600 -0.049 0.000 1.051 169 K CA 1.109 57.377 56.287 -0.032 0.000 0.957 169 K CB -0.134 32.351 32.500 -0.024 0.000 0.738 169 K HN 0.119 nan 8.250 nan 0.000 0.447 170 D N 0.235 120.594 120.400 -0.069 0.000 2.213 170 D HA 0.007 4.647 4.640 0.000 0.000 0.205 170 D C 0.188 176.415 176.300 -0.121 0.000 0.961 170 D CA 0.589 54.539 54.000 -0.083 0.000 0.853 170 D CB 0.261 41.006 40.800 -0.092 0.000 0.967 170 D HN -0.039 nan 8.370 nan 0.000 0.496 171 S N -1.030 114.578 115.700 -0.153 0.000 3.358 171 S HA -0.204 4.267 4.470 0.000 0.000 0.309 171 S C 0.694 175.136 174.600 -0.262 0.000 1.247 171 S CA 0.985 59.056 58.200 -0.215 0.000 0.961 171 S CB -2.569 60.507 63.200 -0.208 0.000 1.074 171 S HN 0.562 nan 8.310 nan 0.000 0.625 172 T N -1.411 112.999 114.554 -0.239 0.000 2.862 172 T HA 0.729 5.079 4.350 0.000 0.000 0.276 172 T C -0.233 174.162 174.700 -0.507 0.000 0.974 172 T CA -0.584 61.402 62.100 -0.189 0.000 0.966 172 T CB 0.889 69.702 68.868 -0.091 0.000 1.072 172 T HN 0.203 nan 8.240 nan 0.000 0.538 173 Y N -0.918 119.165 120.300 -0.362 0.000 2.562 173 Y HA 0.658 5.209 4.550 0.000 0.000 0.343 173 Y C 0.361 175.786 175.900 -0.792 0.000 1.025 173 Y CA -0.867 56.921 58.100 -0.521 0.000 1.082 173 Y CB 2.683 40.793 38.460 -0.583 0.000 1.264 173 Y HN 0.794 nan 8.280 nan 0.000 0.478 174 S N 2.300 117.896 115.700 -0.173 0.000 2.564 174 S HA 0.778 5.248 4.470 0.000 0.000 0.274 174 S C -1.120 173.683 174.600 0.339 0.000 1.124 174 S CA -0.981 57.267 58.200 0.080 0.000 0.869 174 S CB 1.883 65.128 63.200 0.075 0.000 1.105 174 S HN 0.643 nan 8.310 nan 0.000 0.472 175 M N 0.309 120.184 119.600 0.458 0.000 2.593 175 M HA 0.824 5.304 4.480 0.000 0.000 0.290 175 M C -1.086 175.334 176.300 0.200 0.000 1.244 175 M CA -0.512 54.921 55.300 0.221 0.000 0.857 175 M CB 2.223 34.862 32.600 0.065 0.000 1.738 175 M HN 0.487 nan 8.290 nan 0.000 0.461 176 S N 1.241 116.988 115.700 0.077 0.000 2.502 176 S HA 0.723 5.193 4.470 0.000 0.000 0.304 176 S C -1.348 173.226 174.600 -0.043 0.000 1.097 176 S CA -0.451 57.830 58.200 0.134 0.000 1.045 176 S CB 1.773 65.136 63.200 0.272 0.000 1.019 176 S HN 0.844 nan 8.310 nan 0.000 0.481 177 S N 2.972 118.679 115.700 0.011 0.000 2.519 177 S HA 0.703 5.173 4.470 0.000 0.000 0.309 177 S C -1.030 173.707 174.600 0.229 0.000 1.100 177 S CA -0.396 57.875 58.200 0.117 0.000 1.059 177 S CB 1.219 64.540 63.200 0.202 0.000 1.008 177 S HN 0.791 nan 8.310 nan 0.000 0.478 178 T N 4.957 119.565 114.554 0.090 0.000 2.812 178 T HA 0.437 4.787 4.350 0.000 0.000 0.282 178 T C -1.037 173.479 174.700 -0.307 0.000 0.990 178 T CA -0.450 61.602 62.100 -0.080 0.000 0.960 178 T CB 1.146 69.946 68.868 -0.115 0.000 0.948 178 T HN 0.489 nan 8.240 nan 0.000 0.438 179 L N 3.990 124.766 121.223 -0.744 0.000 2.257 179 L HA 0.539 4.879 4.340 0.000 0.000 0.290 179 L C -0.195 176.398 176.870 -0.462 0.000 1.044 179 L CA 0.199 54.524 54.840 -0.859 0.000 0.810 179 L CB 0.697 41.841 42.059 -1.526 0.000 1.193 179 L HN 0.598 nan 8.230 nan 0.000 0.425 180 T N 6.734 121.114 114.554 -0.291 0.000 2.770 180 T HA 0.650 5.000 4.350 0.000 0.000 0.283 180 T C -0.213 174.411 174.700 -0.127 0.000 0.988 180 T CA -0.270 61.715 62.100 -0.192 0.000 0.957 180 T CB 0.666 69.449 68.868 -0.142 0.000 0.930 180 T HN 0.441 nan 8.240 nan 0.000 0.443 181 L N 2.082 123.246 121.223 -0.098 0.000 2.309 181 L HA 0.635 4.975 4.340 0.000 0.000 0.261 181 L C 0.902 177.766 176.870 -0.009 0.000 1.021 181 L CA -1.350 53.478 54.840 -0.019 0.000 0.823 181 L CB 1.930 44.028 42.059 0.066 0.000 1.366 181 L HN 0.616 nan 8.230 nan 0.000 0.423 182 T N -2.838 111.733 114.554 0.029 0.000 2.918 182 T HA 0.072 4.422 4.350 0.000 0.000 0.302 182 T C 0.899 175.643 174.700 0.073 0.000 1.045 182 T CA -0.434 61.686 62.100 0.033 0.000 1.114 182 T CB 1.141 70.033 68.868 0.040 0.000 0.965 182 T HN 0.709 nan 8.240 nan 0.000 0.540 183 K N 1.369 121.801 120.400 0.054 0.000 2.074 183 K HA -0.226 4.094 4.320 0.000 0.000 0.209 183 K C 1.292 177.980 176.600 0.146 0.000 1.048 183 K CA 2.100 58.449 56.287 0.102 0.000 0.926 183 K CB -0.386 32.147 32.500 0.054 0.000 0.713 183 K HN 0.706 nan 8.250 nan 0.000 0.444 184 D N 0.723 121.179 120.400 0.093 0.000 2.127 184 D HA -0.221 4.419 4.640 0.000 0.000 0.190 184 D C 1.816 178.177 176.300 0.102 0.000 1.000 184 D CA 1.446 55.492 54.000 0.077 0.000 0.839 184 D CB -0.250 40.579 40.800 0.050 0.000 0.955 184 D HN 0.432 nan 8.370 nan 0.000 0.446 185 E N -0.994 119.284 120.200 0.131 0.000 2.150 185 E HA -0.193 4.157 4.350 0.000 0.000 0.193 185 E C 2.065 178.835 176.600 0.284 0.000 0.985 185 E CA 0.392 56.897 56.400 0.176 0.000 0.814 185 E CB -0.108 29.693 29.700 0.169 0.000 0.752 185 E HN 0.349 nan 8.360 nan 0.000 0.466 186 Y N 1.611 122.004 120.300 0.156 0.000 2.293 186 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 186 Y C 1.869 177.897 175.900 0.213 0.000 1.137 186 Y CA 1.493 59.718 58.100 0.208 0.000 1.202 186 Y CB 0.180 38.677 38.460 0.061 0.000 0.990 186 Y HN 0.015 nan 8.280 nan 0.000 0.537 187 E N 0.339 120.575 120.200 0.062 0.000 2.208 187 E HA -0.138 4.212 4.350 0.000 0.000 0.193 187 E C 2.073 178.614 176.600 -0.097 0.000 0.988 187 E CA 0.810 57.185 56.400 -0.042 0.000 0.828 187 E CB -0.271 29.451 29.700 0.036 0.000 0.763 187 E HN 0.563 nan 8.360 nan 0.000 0.478 188 R N 0.098 120.530 120.500 -0.113 0.000 2.285 188 R HA -0.011 4.329 4.340 0.000 0.000 0.213 188 R C 0.723 176.699 176.300 -0.540 0.000 1.068 188 R CA 0.663 56.582 56.100 -0.301 0.000 1.004 188 R CB 0.115 30.202 30.300 -0.356 0.000 0.873 188 R HN 0.262 nan 8.270 nan 0.000 0.467 189 H N -2.207 116.811 119.070 -0.088 0.000 2.864 189 H HA 0.196 4.752 4.556 0.000 0.000 0.354 189 H C 0.235 175.475 175.328 -0.148 0.000 1.208 189 H CA -0.709 55.252 56.048 -0.146 0.000 1.191 189 H CB 1.722 31.341 29.762 -0.238 0.000 1.889 189 H HN -0.081 nan 8.280 nan 0.000 0.574 190 N N -0.095 118.568 118.700 -0.062 0.000 2.782 190 N HA -0.057 4.683 4.740 0.000 0.000 0.244 190 N C -0.110 175.342 175.510 -0.097 0.000 1.029 190 N CA 0.238 53.260 53.050 -0.046 0.000 0.999 190 N CB 0.737 39.202 38.487 -0.037 0.000 1.634 190 N HN 0.482 nan 8.380 nan 0.000 0.478 191 S N -0.028 115.528 115.700 -0.239 0.000 2.525 191 S HA 0.438 4.908 4.470 0.000 0.000 0.278 191 S C -1.101 173.182 174.600 -0.529 0.000 1.234 191 S CA -0.515 57.524 58.200 -0.269 0.000 1.058 191 S CB 0.813 63.905 63.200 -0.180 0.000 0.983 191 S HN 0.248 nan 8.310 nan 0.000 0.495 192 Y N 0.606 120.618 120.300 -0.480 0.000 2.391 192 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 192 Y C 0.170 175.953 175.900 -0.196 0.000 0.965 192 Y CA -0.673 57.217 58.100 -0.349 0.000 1.067 192 Y CB 2.725 40.889 38.460 -0.492 0.000 1.199 192 Y HN 0.750 nan 8.280 nan 0.000 0.450 193 T N 2.004 116.624 114.554 0.110 0.000 2.921 193 T HA 0.421 4.771 4.350 0.000 0.000 0.297 193 T C -0.883 173.760 174.700 -0.094 0.000 1.013 193 T CA -0.812 61.297 62.100 0.016 0.000 0.990 193 T CB 0.424 69.259 68.868 -0.055 0.000 1.023 193 T HN 0.754 nan 8.240 nan 0.000 0.447 194 c N 1.956 120.357 118.600 -0.332 0.000 2.319 194 c HA 0.758 5.328 4.570 0.000 0.000 0.335 194 c C -0.074 173.782 174.090 -0.390 0.000 1.274 194 c CA -0.902 54.993 56.329 -0.723 0.000 1.806 194 c CB -0.230 41.571 42.510 -1.182 0.000 2.329 194 c HN 0.877 nan 8.230 nan 0.000 0.524 195 E N 1.891 121.877 120.200 -0.356 0.000 2.155 195 E HA 0.566 4.916 4.350 0.000 0.000 0.264 195 E C -0.533 175.946 176.600 -0.202 0.000 0.886 195 E CA -0.175 56.096 56.400 -0.215 0.000 0.752 195 E CB 2.049 31.657 29.700 -0.153 0.000 1.133 195 E HN 0.939 nan 8.360 nan 0.000 0.414 196 A N 2.747 125.469 122.820 -0.163 0.000 2.271 196 A HA 0.397 4.717 4.320 0.000 0.000 0.317 196 A C -0.005 177.525 177.584 -0.090 0.000 1.245 196 A CA -0.578 51.372 52.037 -0.145 0.000 0.857 196 A CB 1.158 20.055 19.000 -0.171 0.000 1.175 196 A HN 0.457 nan 8.150 nan 0.000 0.512 197 T N 1.244 115.757 114.554 -0.068 0.000 2.767 197 T HA 0.594 4.944 4.350 0.000 0.000 0.284 197 T C -0.661 174.043 174.700 0.007 0.000 0.973 197 T CA -0.269 61.812 62.100 -0.032 0.000 0.996 197 T CB 0.251 69.096 68.868 -0.038 0.000 0.927 197 T HN 0.881 nan 8.240 nan 0.000 0.456 198 H N 2.147 121.158 119.070 -0.099 0.000 3.012 198 H HA 0.400 4.956 4.556 0.000 0.000 0.367 198 H C 0.875 176.171 175.328 -0.054 0.000 1.211 198 H CA -0.797 55.190 56.048 -0.101 0.000 1.139 198 H CB 1.947 31.624 29.762 -0.142 0.000 1.838 198 H HN 0.618 nan 8.280 nan 0.000 0.550 199 K N 0.716 120.759 120.400 -0.595 0.000 2.286 199 K HA -0.144 4.176 4.320 0.000 0.000 0.203 199 K C 0.910 177.442 176.600 -0.114 0.000 1.045 199 K CA 1.979 58.068 56.287 -0.330 0.000 0.935 199 K CB -0.105 32.163 32.500 -0.388 0.000 0.737 199 K HN 0.755 nan 8.250 nan 0.000 0.460 200 T N -2.298 112.291 114.554 0.059 0.000 3.088 200 T HA 0.035 4.385 4.350 0.000 0.000 0.259 200 T C 0.607 175.363 174.700 0.093 0.000 1.122 200 T CA 0.078 62.270 62.100 0.153 0.000 1.095 200 T CB 0.031 69.072 68.868 0.289 0.000 0.930 200 T HN 0.096 nan 8.240 nan 0.000 0.508 201 S N 0.646 116.386 115.700 0.067 0.000 2.570 201 S HA 0.494 4.964 4.470 0.000 0.000 0.286 201 S C 0.990 175.596 174.600 0.010 0.000 1.099 201 S CA -0.301 57.919 58.200 0.033 0.000 0.913 201 S CB 1.701 64.917 63.200 0.027 0.000 1.085 201 S HN 0.318 nan 8.310 nan 0.000 0.480 202 T N -1.514 113.042 114.554 0.003 0.000 3.023 202 T HA 0.122 4.472 4.350 0.000 0.000 0.266 202 T C 0.826 175.520 174.700 -0.010 0.000 1.093 202 T CA 0.884 62.980 62.100 -0.006 0.000 1.129 202 T CB -0.496 68.370 68.868 -0.004 0.000 0.899 202 T HN 0.922 nan 8.240 nan 0.000 0.491 203 S N 0.841 116.536 115.700 -0.008 0.000 2.634 203 S HA 0.710 5.180 4.470 0.000 0.000 0.296 203 S C -3.304 171.286 174.600 -0.017 0.000 1.104 203 S CA -1.761 56.431 58.200 -0.014 0.000 0.920 203 S CB 1.473 64.664 63.200 -0.014 0.000 1.111 203 S HN 0.028 nan 8.310 nan 0.000 0.493 204 P HA 0.215 nan 4.420 nan 0.000 0.264 204 P C -0.809 176.466 177.300 -0.041 0.000 1.193 204 P CA -0.031 63.045 63.100 -0.040 0.000 0.763 204 P CB -0.165 31.504 31.700 -0.053 0.000 0.810 205 I N 3.750 124.293 120.570 -0.045 0.000 2.505 205 I HA 0.035 4.205 4.170 0.000 0.000 0.287 205 I C 0.579 176.653 176.117 -0.072 0.000 1.104 205 I CA 0.164 61.435 61.300 -0.049 0.000 1.387 205 I CB -0.027 37.943 38.000 -0.049 0.000 1.404 205 I HN 0.109 nan 8.210 nan 0.000 0.528 206 V N 3.392 123.270 119.914 -0.061 0.000 2.513 206 V HA 0.744 4.864 4.120 0.000 0.000 0.299 206 V C -0.290 175.769 176.094 -0.058 0.000 1.035 206 V CA -0.883 61.373 62.300 -0.073 0.000 0.889 206 V CB 1.671 33.459 31.823 -0.060 0.000 0.988 206 V HN 0.551 nan 8.190 nan 0.000 0.440 207 K N 1.902 122.260 120.400 -0.070 0.000 2.371 207 K HA 0.863 5.183 4.320 0.000 0.000 0.251 207 K C -0.736 175.863 176.600 -0.003 0.000 0.934 207 K CA -0.148 56.120 56.287 -0.032 0.000 0.798 207 K CB 2.315 34.792 32.500 -0.038 0.000 1.204 207 K HN 0.971 nan 8.250 nan 0.000 0.427 208 S N 1.408 117.138 115.700 0.051 0.000 2.570 208 S HA 0.837 5.307 4.470 0.000 0.000 0.270 208 S C -1.966 172.741 174.600 0.179 0.000 1.149 208 S CA -0.744 57.493 58.200 0.061 0.000 0.837 208 S CB 0.486 63.685 63.200 -0.002 0.000 1.124 208 S HN 0.455 nan 8.310 nan 0.000 0.465 209 F N 0.411 120.428 119.950 0.111 0.000 2.693 209 F HA 0.707 5.234 4.527 0.000 0.000 0.309 209 F C -1.400 174.493 175.800 0.154 0.000 1.129 209 F CA -1.050 57.012 58.000 0.104 0.000 0.948 209 F CB 0.702 39.755 39.000 0.089 0.000 1.315 209 F HN 0.446 nan 8.300 nan 0.000 0.447 210 N N 1.582 120.438 118.700 0.260 0.000 2.399 210 N HA 0.441 5.181 4.740 0.000 0.000 0.295 210 N C 0.462 176.182 175.510 0.350 0.000 1.048 210 N CA -1.024 52.127 53.050 0.169 0.000 0.886 210 N CB 2.277 40.821 38.487 0.095 0.000 1.185 210 N HN 0.708 nan 8.380 nan 0.000 0.487 211 R N 1.845 122.512 120.500 0.279 0.000 2.073 211 R HA -0.072 4.268 4.340 0.000 0.000 0.234 211 R C 0.056 176.467 176.300 0.184 0.000 1.134 211 R CA 0.972 57.250 56.100 0.296 0.000 0.952 211 R CB -0.136 30.224 30.300 0.100 0.000 0.850 211 R HN 0.747 nan 8.270 nan 0.000 0.433 212 N N 1.014 119.782 118.700 0.113 0.000 3.027 212 N HA -0.045 4.695 4.740 0.000 0.000 0.309 212 N C -0.721 174.842 175.510 0.087 0.000 1.222 212 N CA 0.185 53.282 53.050 0.079 0.000 1.187 212 N CB 0.593 39.107 38.487 0.044 0.000 1.458 212 N HN 0.155 nan 8.380 nan 0.000 0.535 213 E N -0.093 120.171 120.200 0.107 0.000 2.431 213 E HA 0.578 4.928 4.350 0.000 0.000 0.240 213 E C -1.391 175.251 176.600 0.070 0.000 0.867 213 E CA -0.579 55.877 56.400 0.094 0.000 0.888 213 E CB 1.763 31.541 29.700 0.131 0.000 1.739 213 E HN 0.380 nan 8.360 nan 0.000 0.413 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.038 59.018 0.034 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568