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 2r9h_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 2 I N 0.982 121.536 120.570 -0.027 0.000 2.315 2 I HA 0.383 4.554 4.170 0.002 0.000 0.291 2 I C -0.064 176.040 176.117 -0.022 0.000 1.006 2 I CA -0.892 60.399 61.300 -0.016 0.000 1.265 2 I CB 0.890 38.882 38.000 -0.013 0.000 1.387 2 I HN 0.325 nan 8.210 nan 0.000 0.475 3 V N 7.596 127.507 119.914 -0.005 0.000 2.432 3 V HA 0.362 4.482 4.120 0.002 0.000 0.275 3 V C 0.320 176.418 176.094 0.007 0.000 1.043 3 V CA -0.580 61.721 62.300 0.001 0.000 0.925 3 V CB 1.556 33.385 31.823 0.010 0.000 0.985 3 V HN 0.437 nan 8.190 nan 0.000 0.466 4 L N 4.835 126.062 121.223 0.007 0.000 2.296 4 L HA 0.592 4.933 4.340 0.002 0.000 0.286 4 L C 0.010 176.902 176.870 0.037 0.000 1.023 4 L CA -0.129 54.717 54.840 0.011 0.000 0.812 4 L CB 1.868 43.913 42.059 -0.024 0.000 1.223 4 L HN 0.631 nan 8.230 nan 0.000 0.421 5 T N 2.211 116.793 114.554 0.048 0.000 2.812 5 T HA 0.390 4.741 4.350 0.002 0.000 0.282 5 T C -0.497 174.251 174.700 0.080 0.000 0.990 5 T CA -0.740 61.395 62.100 0.060 0.000 0.960 5 T CB 1.655 70.554 68.868 0.052 0.000 0.948 5 T HN 0.446 nan 8.240 nan 0.000 0.438 6 Q N 1.433 121.288 119.800 0.091 0.000 2.271 6 Q HA 0.413 4.754 4.340 0.002 0.000 0.258 6 Q C 1.069 177.130 176.000 0.101 0.000 0.936 6 Q CA -0.569 55.308 55.803 0.123 0.000 0.909 6 Q CB 1.942 30.769 28.738 0.149 0.000 1.253 6 Q HN 0.706 nan 8.270 nan 0.000 0.440 7 S N 3.099 118.864 115.700 0.108 0.000 2.361 7 S HA -0.002 4.469 4.470 0.002 0.000 0.214 7 S C -1.434 173.203 174.600 0.062 0.000 1.034 7 S CA 0.595 58.841 58.200 0.077 0.000 1.025 7 S CB -0.652 62.593 63.200 0.074 0.000 0.996 7 S HN 0.523 nan 8.310 nan 0.000 0.422 8 P HA 0.379 nan 4.420 nan 0.000 0.281 8 P C -0.092 177.239 177.300 0.051 0.000 1.286 8 P CA 0.031 63.161 63.100 0.051 0.000 0.772 8 P CB 1.107 32.837 31.700 0.050 0.000 0.862 9 A N 4.758 127.599 122.820 0.035 0.000 1.873 9 A HA -0.003 4.318 4.320 0.002 0.000 0.215 9 A C 0.862 178.456 177.584 0.017 0.000 1.186 9 A CA 1.230 53.281 52.037 0.024 0.000 0.616 9 A CB -0.551 18.456 19.000 0.012 0.000 0.823 9 A HN 0.560 nan 8.150 nan 0.000 0.442 10 I N -0.548 120.032 120.570 0.016 0.000 2.647 10 I HA 0.518 4.688 4.170 0.002 0.000 0.295 10 I C -0.397 175.740 176.117 0.033 0.000 1.078 10 I CA -0.520 60.793 61.300 0.021 0.000 1.048 10 I CB 2.098 40.101 38.000 0.004 0.000 1.239 10 I HN 0.521 nan 8.210 nan 0.000 0.421 11 M N 2.509 122.140 119.600 0.052 0.000 2.569 11 M HA 0.731 5.212 4.480 0.002 0.000 0.279 11 M C -1.755 174.592 176.300 0.078 0.000 1.253 11 M CA -0.406 54.928 55.300 0.057 0.000 0.867 11 M CB 2.586 35.217 32.600 0.051 0.000 1.727 11 M HN 0.392 nan 8.290 nan 0.000 0.467 12 S N 0.908 116.657 115.700 0.081 0.000 2.536 12 S HA 0.984 5.455 4.470 0.002 0.000 0.287 12 S C -1.351 173.294 174.600 0.074 0.000 1.101 12 S CA -0.603 57.660 58.200 0.105 0.000 0.950 12 S CB 2.032 65.333 63.200 0.170 0.000 1.056 12 S HN 0.975 nan 8.310 nan 0.000 0.481 13 A N 1.483 124.339 122.820 0.059 0.000 2.517 13 A HA 0.832 5.153 4.320 0.002 0.000 0.297 13 A C -0.451 177.139 177.584 0.011 0.000 1.050 13 A CA -0.603 51.452 52.037 0.028 0.000 0.694 13 A CB 0.917 19.923 19.000 0.011 0.000 1.277 13 A HN 1.118 nan 8.150 nan 0.000 0.400 14 A N 2.617 125.435 122.820 -0.003 0.000 2.425 14 A HA 0.645 4.966 4.320 0.002 0.000 0.242 14 A C -2.406 175.164 177.584 -0.023 0.000 1.077 14 A CA -1.063 50.961 52.037 -0.022 0.000 0.781 14 A CB -0.666 18.319 19.000 -0.025 0.000 1.020 14 A HN 0.527 nan 8.150 nan 0.000 0.494 15 P HA 0.282 nan 4.420 nan 0.000 0.263 15 P C 0.518 177.800 177.300 -0.029 0.000 1.195 15 P CA 1.962 65.046 63.100 -0.025 0.000 0.762 15 P CB 0.389 32.074 31.700 -0.024 0.000 0.799 16 G N 1.388 110.167 108.800 -0.036 0.000 2.545 16 G HA2 -0.079 3.882 3.960 0.002 0.000 0.279 16 G HA3 -0.079 3.882 3.960 0.002 0.000 0.279 16 G C -0.770 174.105 174.900 -0.042 0.000 1.131 16 G CA -0.348 44.728 45.100 -0.041 0.000 1.100 16 G HN 0.655 nan 8.290 nan 0.000 0.525 17 D N -0.573 119.796 120.400 -0.052 0.000 2.736 17 D HA 0.418 5.059 4.640 0.002 0.000 0.223 17 D C -0.255 176.005 176.300 -0.066 0.000 1.231 17 D CA -0.726 53.245 54.000 -0.048 0.000 0.818 17 D CB 1.202 41.983 40.800 -0.033 0.000 1.587 17 D HN 0.202 nan 8.370 nan 0.000 0.463 18 K N 2.236 122.600 120.400 -0.061 0.000 2.338 18 K HA 0.423 4.744 4.320 0.002 0.000 0.290 18 K C -0.917 175.641 176.600 -0.068 0.000 1.069 18 K CA -0.387 55.856 56.287 -0.074 0.000 0.941 18 K CB 0.371 32.835 32.500 -0.061 0.000 1.023 18 K HN 0.234 nan 8.250 nan 0.000 0.477 19 V N 3.095 122.954 119.914 -0.092 0.000 2.555 19 V HA 0.420 4.541 4.120 0.002 0.000 0.302 19 V C -0.398 175.637 176.094 -0.099 0.000 1.038 19 V CA -0.856 61.396 62.300 -0.079 0.000 0.887 19 V CB 1.812 33.590 31.823 -0.076 0.000 0.991 19 V HN 0.763 nan 8.190 nan 0.000 0.434 20 T N 6.030 120.541 114.554 -0.071 0.000 3.011 20 T HA 0.590 4.941 4.350 0.002 0.000 0.303 20 T C -0.464 174.211 174.700 -0.041 0.000 0.997 20 T CA -0.493 61.561 62.100 -0.075 0.000 1.007 20 T CB 1.255 70.091 68.868 -0.054 0.000 1.017 20 T HN 0.789 nan 8.240 nan 0.000 0.443 21 M N 1.144 120.710 119.600 -0.057 0.000 2.456 21 M HA 0.721 5.202 4.480 0.002 0.000 0.324 21 M C -0.756 175.611 176.300 0.112 0.000 1.124 21 M CA -0.680 54.639 55.300 0.031 0.000 0.959 21 M CB 1.702 34.337 32.600 0.059 0.000 1.692 21 M HN 0.299 nan 8.290 nan 0.000 0.444 22 T N 0.953 115.612 114.554 0.176 0.000 2.912 22 T HA 0.518 4.869 4.350 0.002 0.000 0.280 22 T C -0.806 174.100 174.700 0.344 0.000 0.989 22 T CA -0.555 61.683 62.100 0.229 0.000 0.995 22 T CB 1.486 70.438 68.868 0.141 0.000 1.077 22 T HN 0.846 nan 8.240 nan 0.000 0.531 23 c N 2.317 121.108 118.600 0.319 0.000 3.171 23 c HA 0.549 5.120 4.570 0.002 0.000 0.336 23 c C -0.540 173.658 174.090 0.180 0.000 1.035 23 c CA -0.575 55.883 56.329 0.214 0.000 1.361 23 c CB -0.994 41.575 42.510 0.098 0.000 1.804 23 c HN 0.831 nan 8.230 nan 0.000 0.535 24 S N 3.486 119.263 115.700 0.129 0.000 2.462 24 S HA 0.807 5.278 4.470 0.002 0.000 0.294 24 S C 0.171 174.821 174.600 0.083 0.000 1.144 24 S CA -0.268 57.999 58.200 0.113 0.000 1.088 24 S CB 1.571 64.821 63.200 0.084 0.000 1.009 24 S HN 1.138 nan 8.310 nan 0.000 0.484 25 A N 2.005 124.880 122.820 0.092 0.000 2.312 25 A HA 0.649 4.970 4.320 0.002 0.000 0.328 25 A C 1.219 178.833 177.584 0.051 0.000 1.158 25 A CA -0.499 51.576 52.037 0.064 0.000 0.821 25 A CB 0.634 19.679 19.000 0.076 0.000 1.170 25 A HN 0.834 nan 8.150 nan 0.000 0.490 26 S N 1.289 117.010 115.700 0.035 0.000 2.338 26 S HA -0.008 4.463 4.470 0.002 0.000 0.218 26 S C 1.113 175.732 174.600 0.032 0.000 1.032 26 S CA 1.466 59.684 58.200 0.030 0.000 0.999 26 S CB -0.451 62.762 63.200 0.021 0.000 0.905 26 S HN 0.603 nan 8.310 nan 0.000 0.439 27 S N 0.671 116.392 115.700 0.034 0.000 2.738 27 S HA 0.575 5.046 4.470 0.002 0.000 0.284 27 S C -0.110 174.522 174.600 0.053 0.000 1.146 27 S CA -0.612 57.612 58.200 0.039 0.000 0.997 27 S CB 1.425 64.647 63.200 0.036 0.000 1.081 27 S HN 0.444 nan 8.310 nan 0.000 0.553 28 S N 1.007 116.741 115.700 0.055 0.000 2.528 28 S HA 0.468 4.939 4.470 0.002 0.000 0.277 28 S C -0.408 174.245 174.600 0.089 0.000 1.297 28 S CA -0.589 57.654 58.200 0.072 0.000 1.052 28 S CB -0.313 62.922 63.200 0.058 0.000 0.917 28 S HN 0.536 nan 8.310 nan 0.000 0.492 29 V N 2.319 122.309 119.914 0.127 0.000 3.102 29 V HA 0.998 5.119 4.120 0.002 0.000 0.312 29 V C -0.529 175.667 176.094 0.170 0.000 1.135 29 V CA -0.942 61.427 62.300 0.115 0.000 1.022 29 V CB 1.929 33.778 31.823 0.043 0.000 1.056 29 V HN 0.841 nan 8.190 nan 0.000 0.436 30 S N 0.379 116.149 115.700 0.117 0.000 2.548 30 S HA 0.775 5.246 4.470 0.002 0.000 0.286 30 S C -1.094 173.565 174.600 0.097 0.000 1.098 30 S CA -0.716 57.562 58.200 0.131 0.000 0.930 30 S CB 0.965 64.299 63.200 0.223 0.000 1.070 30 S HN 1.539 nan 8.310 nan 0.000 0.480 31 Y N 0.472 120.754 120.300 -0.029 0.000 2.900 31 Y HA -0.199 4.352 4.550 0.001 0.000 0.146 31 Y C 0.295 175.962 175.900 -0.387 0.000 1.748 31 Y CA 0.528 58.545 58.100 -0.138 0.000 0.997 31 Y CB -1.603 36.824 38.460 -0.056 0.000 1.596 31 Y HN 0.854 nan 8.280 nan 0.000 0.335 32 I N -0.089 120.210 120.570 -0.452 0.000 2.783 32 I HA 0.726 4.897 4.170 0.002 0.000 0.312 32 I C 0.282 176.066 176.117 -0.555 0.000 0.988 32 I CA -0.886 60.077 61.300 -0.562 0.000 1.182 32 I CB 1.559 39.138 38.000 -0.702 0.000 1.368 32 I HN 0.290 nan 8.210 nan 0.000 0.511 33 H N 1.803 120.757 119.070 -0.193 0.000 2.621 33 H HA 0.411 4.968 4.556 0.002 0.000 0.360 33 H C -1.787 173.316 175.328 -0.375 0.000 1.163 33 H CA -0.414 55.550 56.048 -0.141 0.000 1.194 33 H CB 1.590 31.281 29.762 -0.118 0.000 1.649 33 H HN 0.645 nan 8.280 nan 0.000 0.532 34 W N 1.218 122.458 121.300 -0.099 0.000 2.785 34 W HA 0.397 5.058 4.660 0.003 0.000 0.333 34 W C -1.132 175.307 176.519 -0.134 0.000 1.062 34 W CA -0.555 56.791 57.345 0.002 0.000 1.233 34 W CB 1.159 30.715 29.460 0.160 0.000 1.413 34 W HN 0.418 nan 8.180 nan 0.000 0.489 35 Y N 1.181 121.838 120.300 0.594 0.000 2.446 35 Y HA 0.375 4.926 4.550 0.002 0.000 0.345 35 Y C -0.034 176.042 175.900 0.292 0.000 0.984 35 Y CA -1.342 57.020 58.100 0.438 0.000 1.058 35 Y CB 2.091 40.760 38.460 0.348 0.000 1.220 35 Y HN 0.278 nan 8.280 nan 0.000 0.455 36 Q N 3.373 123.256 119.800 0.138 0.000 2.372 36 Q HA 0.268 4.609 4.340 0.002 0.000 0.259 36 Q C -1.327 174.528 176.000 -0.242 0.000 0.993 36 Q CA -0.696 54.880 55.803 -0.380 0.000 0.854 36 Q CB 1.332 29.430 28.738 -1.067 0.000 1.231 36 Q HN 0.789 nan 8.270 nan 0.000 0.462 37 Q N 4.107 123.795 119.800 -0.188 0.000 2.325 37 Q HA 0.317 4.657 4.340 0.002 0.000 0.262 37 Q C -1.248 174.654 176.000 -0.164 0.000 0.968 37 Q CA -0.521 55.227 55.803 -0.092 0.000 0.877 37 Q CB 1.179 29.961 28.738 0.074 0.000 1.253 37 Q HN 0.456 nan 8.270 nan 0.000 0.448 38 K N 1.895 122.213 120.400 -0.137 0.000 2.201 38 K HA 0.224 4.545 4.320 0.002 0.000 0.278 38 K C -0.290 176.271 176.600 -0.064 0.000 1.027 38 K CA -0.445 55.776 56.287 -0.110 0.000 0.909 38 K CB 1.248 33.690 32.500 -0.096 0.000 1.062 38 K HN 0.696 nan 8.250 nan 0.000 0.465 39 S N 1.227 116.896 115.700 -0.052 0.000 2.555 39 S HA 0.208 4.679 4.470 0.002 0.000 0.293 39 S C 1.114 175.697 174.600 -0.029 0.000 1.248 39 S CA 0.183 58.364 58.200 -0.032 0.000 1.096 39 S CB 0.285 63.472 63.200 -0.022 0.000 0.881 39 S HN 0.977 nan 8.310 nan 0.000 0.498 40 G N 1.360 110.144 108.800 -0.027 0.000 2.253 40 G HA2 -0.167 3.794 3.960 0.002 0.000 0.209 40 G HA3 -0.167 3.794 3.960 0.002 0.000 0.209 40 G C 0.188 175.072 174.900 -0.027 0.000 0.997 40 G CA 0.049 45.134 45.100 -0.025 0.000 0.640 40 G HN 1.146 nan 8.290 nan 0.000 0.496 41 T N 0.052 114.588 114.554 -0.031 0.000 2.858 41 T HA 0.648 4.999 4.350 0.002 0.000 0.285 41 T C 0.564 175.243 174.700 -0.035 0.000 1.052 41 T CA 0.759 62.842 62.100 -0.028 0.000 1.009 41 T CB 1.370 70.226 68.868 -0.020 0.000 1.241 41 T HN 0.504 nan 8.240 nan 0.000 0.542 42 S N 2.998 118.681 115.700 -0.028 0.000 2.563 42 S HA 0.283 4.754 4.470 0.002 0.000 0.284 42 S C -2.382 172.201 174.600 -0.028 0.000 1.331 42 S CA -0.558 57.622 58.200 -0.033 0.000 1.047 42 S CB 0.171 63.364 63.200 -0.013 0.000 0.859 42 S HN 0.549 nan 8.310 nan 0.000 0.514 43 P HA 0.280 nan 4.420 nan 0.000 0.271 43 P C -0.660 176.684 177.300 0.074 0.000 1.216 43 P CA -0.175 62.919 63.100 -0.010 0.000 0.776 43 P CB 0.446 32.078 31.700 -0.113 0.000 0.881 44 K N 1.943 122.445 120.400 0.170 0.000 2.318 44 K HA 0.410 4.731 4.320 0.002 0.000 0.249 44 K C -0.054 176.861 176.600 0.524 0.000 0.942 44 K CA -0.978 55.481 56.287 0.286 0.000 0.808 44 K CB 2.282 34.929 32.500 0.246 0.000 1.189 44 K HN 0.313 nan 8.250 nan 0.000 0.428 45 R N 1.965 122.787 120.500 0.538 0.000 2.401 45 R HA 0.017 4.358 4.340 0.002 0.000 0.299 45 R C -0.012 176.601 176.300 0.521 0.000 1.064 45 R CA 0.209 56.615 56.100 0.511 0.000 1.000 45 R CB 0.454 30.965 30.300 0.350 0.000 0.973 45 R HN 0.767 nan 8.270 nan 0.000 0.438 46 W N 4.342 125.703 121.300 0.101 0.000 3.330 46 W HA 0.254 4.914 4.660 0.001 0.000 0.243 46 W C -0.136 176.448 176.519 0.109 0.000 0.954 46 W CA 0.026 57.416 57.345 0.076 0.000 2.074 46 W CB 0.604 30.111 29.460 0.078 0.000 1.096 46 W HN 0.360 nan 8.180 nan 0.000 0.643 47 I N 0.978 121.756 120.570 0.346 0.000 2.498 47 I HA 0.234 4.405 4.170 0.002 0.000 0.290 47 I C -1.065 175.272 176.117 0.367 0.000 1.032 47 I CA -1.084 60.362 61.300 0.243 0.000 1.073 47 I CB 1.990 40.102 38.000 0.187 0.000 1.251 47 I HN -0.072 nan 8.210 nan 0.000 0.426 48 Y N 2.576 122.987 120.300 0.185 0.000 2.576 48 Y HA 0.535 5.086 4.550 0.002 0.000 0.346 48 Y C -0.424 175.548 175.900 0.121 0.000 1.018 48 Y CA -1.480 56.767 58.100 0.244 0.000 1.050 48 Y CB 1.016 39.712 38.460 0.395 0.000 1.280 48 Y HN 0.540 nan 8.280 nan 0.000 0.474 49 D N 2.417 122.872 120.400 0.092 0.000 2.803 49 D HA -0.208 4.433 4.640 0.002 0.000 0.233 49 D C 0.579 176.976 176.300 0.162 0.000 1.182 49 D CA 1.728 55.828 54.000 0.166 0.000 0.726 49 D CB -1.142 39.817 40.800 0.265 0.000 0.987 49 D HN 0.998 nan 8.370 nan 0.000 0.412 50 T N -2.290 112.290 114.554 0.044 0.000 11.905 50 T HA -0.322 4.029 4.350 0.002 0.000 0.415 50 T C 0.732 175.507 174.700 0.126 0.000 1.473 50 T CA 2.472 64.633 62.100 0.102 0.000 2.431 50 T CB -1.070 67.832 68.868 0.057 0.000 2.843 50 T HN 1.000 nan 8.240 nan 0.000 0.889 51 S N -0.006 115.713 115.700 0.032 0.000 2.640 51 S HA 0.500 4.971 4.470 0.002 0.000 0.163 51 S C -1.059 173.458 174.600 -0.138 0.000 0.936 51 S CA -0.951 57.233 58.200 -0.027 0.000 1.081 51 S CB 0.526 63.722 63.200 -0.007 0.000 1.720 51 S HN 0.544 nan 8.310 nan 0.000 0.488 52 K N 1.758 121.975 120.400 -0.305 0.000 2.426 52 K HA 0.564 4.885 4.320 0.002 0.000 0.254 52 K C -0.435 175.899 176.600 -0.443 0.000 0.936 52 K CA -0.699 55.296 56.287 -0.487 0.000 0.801 52 K CB 1.952 33.921 32.500 -0.885 0.000 1.139 52 K HN 0.328 nan 8.250 nan 0.000 0.424 53 L N 1.697 122.782 121.223 -0.230 0.000 2.472 53 L HA 0.231 4.572 4.340 0.002 0.000 0.260 53 L C 0.365 177.226 176.870 -0.015 0.000 1.209 53 L CA 0.056 54.799 54.840 -0.162 0.000 0.817 53 L CB 0.585 42.548 42.059 -0.160 0.000 1.106 53 L HN 0.632 nan 8.230 nan 0.000 0.479 54 T N 0.074 114.597 114.554 -0.051 0.000 2.859 54 T HA 0.075 4.426 4.350 0.002 0.000 0.281 54 T C 0.198 174.872 174.700 -0.043 0.000 1.005 54 T CA -0.439 61.694 62.100 0.054 0.000 1.025 54 T CB 1.522 70.421 68.868 0.052 0.000 0.977 54 T HN 0.611 nan 8.240 nan 0.000 0.458 55 S N 1.941 117.648 115.700 0.011 0.000 3.452 55 S HA 0.219 4.689 4.470 0.002 0.000 0.410 55 S C 1.479 176.062 174.600 -0.028 0.000 1.076 55 S CA 1.136 59.333 58.200 -0.005 0.000 1.538 55 S CB -1.250 61.959 63.200 0.015 0.000 1.006 55 S HN 1.207 nan 8.310 nan 0.000 0.576 56 G N 3.161 111.929 108.800 -0.053 0.000 2.617 56 G HA2 -0.215 3.745 3.960 0.002 0.000 0.197 56 G HA3 -0.215 3.745 3.960 0.002 0.000 0.197 56 G C 0.030 174.859 174.900 -0.118 0.000 1.017 56 G CA -0.268 44.801 45.100 -0.051 0.000 0.713 56 G HN 0.975 nan 8.290 nan 0.000 0.481 57 V N 4.959 124.700 119.914 -0.289 0.000 2.493 57 V HA 0.306 4.427 4.120 0.002 0.000 0.292 57 V C -0.897 175.084 176.094 -0.189 0.000 1.016 57 V CA -0.460 61.532 62.300 -0.513 0.000 1.097 57 V CB 0.528 31.783 31.823 -0.947 0.000 0.947 57 V HN 0.398 nan 8.190 nan 0.000 0.479 58 P HA 0.028 nan 4.420 nan 0.000 0.268 58 P C 0.944 178.311 177.300 0.112 0.000 1.208 58 P CA -0.041 63.119 63.100 0.100 0.000 0.777 58 P CB 0.723 32.551 31.700 0.214 0.000 0.875 59 V N 0.681 120.626 119.914 0.052 0.000 3.305 59 V HA -0.171 3.950 4.120 0.002 0.000 0.269 59 V C 2.215 178.315 176.094 0.011 0.000 1.157 59 V CA 1.323 63.636 62.300 0.021 0.000 1.157 59 V CB -1.688 30.134 31.823 -0.003 0.000 0.772 59 V HN 0.567 nan 8.190 nan 0.000 0.498 60 R N -0.403 120.098 120.500 0.001 0.000 2.235 60 R HA 0.078 4.419 4.340 0.002 0.000 0.213 60 R C 0.466 176.626 176.300 -0.232 0.000 1.059 60 R CA 0.472 56.492 56.100 -0.135 0.000 0.997 60 R CB -0.461 29.711 30.300 -0.212 0.000 0.884 60 R HN 0.468 nan 8.270 nan 0.000 0.462 61 F N 1.788 121.710 119.950 -0.047 0.000 2.371 61 F HA 0.308 4.836 4.527 0.002 0.000 0.329 61 F C 0.591 176.322 175.800 -0.114 0.000 1.107 61 F CA -0.107 57.851 58.000 -0.069 0.000 1.137 61 F CB 1.640 40.620 39.000 -0.034 0.000 1.214 61 F HN 0.089 nan 8.300 nan 0.000 0.536 62 S N 0.592 116.319 115.700 0.046 0.000 2.537 62 S HA 0.810 5.281 4.470 0.002 0.000 0.271 62 S C -0.816 173.721 174.600 -0.105 0.000 1.148 62 S CA -0.771 57.405 58.200 -0.041 0.000 0.868 62 S CB 1.354 64.519 63.200 -0.058 0.000 1.115 62 S HN 0.972 nan 8.310 nan 0.000 0.461 63 G N 0.461 109.209 108.800 -0.087 0.000 2.597 63 G HA2 0.880 4.840 3.960 0.002 0.000 0.317 63 G HA3 0.880 4.840 3.960 0.002 0.000 0.317 63 G C -0.437 174.461 174.900 -0.003 0.000 1.230 63 G CA -0.361 44.695 45.100 -0.073 0.000 0.996 63 G HN 1.976 nan 8.290 nan 0.000 0.490 64 S N -2.188 113.556 115.700 0.072 0.000 2.669 64 S HA 0.842 5.313 4.470 0.002 0.000 0.266 64 S C -0.076 174.582 174.600 0.096 0.000 1.149 64 S CA 0.489 58.722 58.200 0.054 0.000 0.842 64 S CB 1.038 64.232 63.200 -0.009 0.000 1.160 64 S HN 2.770 nan 8.310 nan 0.000 0.487 65 G N -0.168 108.587 108.800 -0.074 0.000 2.541 65 G HA2 0.465 4.426 3.960 0.002 0.000 0.686 65 G HA3 0.465 4.426 3.960 0.002 0.000 0.686 65 G C -0.399 174.115 174.900 -0.644 0.000 1.286 65 G CA 0.217 45.109 45.100 -0.347 0.000 0.894 65 G HN 2.609 nan 8.290 nan 0.000 0.575 66 S N -1.498 113.625 115.700 -0.961 0.000 2.615 66 S HA 0.891 5.362 4.470 0.002 0.000 0.268 66 S C 1.254 175.526 174.600 -0.548 0.000 1.146 66 S CA 0.746 58.496 58.200 -0.751 0.000 0.818 66 S CB 1.169 64.184 63.200 -0.309 0.000 1.111 66 S HN 3.173 nan 8.310 nan 0.000 0.465 67 G N 1.229 109.912 108.800 -0.194 0.000 5.306 67 G HA2 -0.333 3.628 3.960 0.002 0.000 0.318 67 G HA3 -0.333 3.628 3.960 0.002 0.000 0.318 67 G C 0.819 175.748 174.900 0.048 0.000 1.413 67 G CA 1.485 46.556 45.100 -0.048 0.000 0.981 67 G HN 1.919 nan 8.290 nan 0.000 0.788 68 T N -0.579 113.969 114.554 -0.010 0.000 3.080 68 T HA 0.538 4.889 4.350 0.002 0.000 0.280 68 T C 0.085 174.838 174.700 0.087 0.000 0.926 68 T CA 1.615 63.762 62.100 0.078 0.000 0.883 68 T CB -0.077 68.817 68.868 0.042 0.000 1.194 68 T HN 1.218 nan 8.240 nan 0.000 0.541 69 S N 0.841 116.503 115.700 -0.064 0.000 2.672 69 S HA 0.752 5.223 4.470 0.002 0.000 0.291 69 S C -1.817 172.663 174.600 -0.199 0.000 1.145 69 S CA -0.450 57.734 58.200 -0.027 0.000 1.013 69 S CB 0.525 63.699 63.200 -0.043 0.000 1.017 69 S HN 0.287 nan 8.310 nan 0.000 0.487 70 Y N 1.439 121.793 120.300 0.091 0.000 2.634 70 Y HA 0.757 5.308 4.550 0.002 0.000 0.340 70 Y C 0.216 176.255 175.900 0.232 0.000 1.058 70 Y CA -0.698 57.491 58.100 0.149 0.000 1.081 70 Y CB 2.333 40.906 38.460 0.188 0.000 1.295 70 Y HN 0.727 nan 8.280 nan 0.000 0.487 71 S N 0.792 116.726 115.700 0.390 0.000 2.543 71 S HA 0.594 5.065 4.470 0.002 0.000 0.273 71 S C -1.817 172.716 174.600 -0.111 0.000 1.152 71 S CA -0.836 57.477 58.200 0.189 0.000 0.910 71 S CB 1.315 64.554 63.200 0.066 0.000 1.105 71 S HN 0.751 nan 8.310 nan 0.000 0.465 72 L N 2.185 123.086 121.223 -0.537 0.000 2.325 72 L HA 0.826 5.167 4.340 0.002 0.000 0.279 72 L C -0.876 175.756 176.870 -0.397 0.000 1.054 72 L CA 0.134 54.502 54.840 -0.788 0.000 0.804 72 L CB 1.735 42.890 42.059 -1.507 0.000 1.200 72 L HN 0.986 nan 8.230 nan 0.000 0.436 73 T N 4.873 119.258 114.554 -0.281 0.000 2.933 73 T HA 0.549 4.899 4.350 0.002 0.000 0.305 73 T C -0.673 173.902 174.700 -0.208 0.000 1.092 73 T CA -0.334 61.647 62.100 -0.199 0.000 1.008 73 T CB 1.567 70.349 68.868 -0.144 0.000 1.102 73 T HN 0.382 nan 8.240 nan 0.000 0.469 74 I N 2.471 122.890 120.570 -0.252 0.000 2.420 74 I HA 0.373 4.544 4.170 0.002 0.000 0.282 74 I C -0.268 175.694 176.117 -0.260 0.000 1.019 74 I CA -0.751 60.320 61.300 -0.382 0.000 1.130 74 I CB 1.162 38.864 38.000 -0.495 0.000 1.262 74 I HN 0.445 nan 8.210 nan 0.000 0.454 75 N N 4.245 122.809 118.700 -0.227 0.000 2.406 75 N HA 0.286 5.027 4.740 0.002 0.000 0.251 75 N C -0.742 174.674 175.510 -0.157 0.000 1.069 75 N CA 0.447 53.404 53.050 -0.155 0.000 0.947 75 N CB 0.483 38.901 38.487 -0.115 0.000 1.111 75 N HN 0.613 nan 8.380 nan 0.000 0.497 76 T N 1.844 116.322 114.554 -0.126 0.000 2.702 76 T HA -0.229 4.122 4.350 0.002 0.000 0.487 76 T C 0.043 174.658 174.700 -0.142 0.000 0.797 76 T CA 0.272 62.307 62.100 -0.108 0.000 2.578 76 T CB -1.082 67.736 68.868 -0.082 0.000 1.695 76 T HN 0.563 nan 8.240 nan 0.000 0.564 77 M N 2.188 121.713 119.600 -0.125 0.000 2.198 77 M HA 0.289 4.769 4.480 0.002 0.000 0.315 77 M C 0.564 176.828 176.300 -0.060 0.000 1.134 77 M CA 0.420 55.649 55.300 -0.118 0.000 1.171 77 M CB 0.493 33.047 32.600 -0.077 0.000 1.413 77 M HN 0.494 nan 8.290 nan 0.000 0.467 78 E N 0.229 120.418 120.200 -0.018 0.000 2.440 78 E HA 0.451 4.802 4.350 0.002 0.000 0.263 78 E C 0.150 176.771 176.600 0.035 0.000 0.938 78 E CA -0.238 56.173 56.400 0.017 0.000 0.831 78 E CB 1.272 31.001 29.700 0.049 0.000 1.456 78 E HN 0.760 nan 8.360 nan 0.000 0.427 79 A N 0.605 123.445 122.820 0.034 0.000 1.840 79 A HA -0.155 4.166 4.320 0.002 0.000 0.214 79 A C 1.318 178.932 177.584 0.050 0.000 1.198 79 A CA 1.737 53.791 52.037 0.028 0.000 0.608 79 A CB -0.743 18.265 19.000 0.014 0.000 0.839 79 A HN 0.626 nan 8.150 nan 0.000 0.443 80 E N -0.409 119.835 120.200 0.073 0.000 2.381 80 E HA -0.062 4.289 4.350 0.002 0.000 0.198 80 E C 0.097 176.789 176.600 0.153 0.000 1.204 80 E CA 0.905 57.363 56.400 0.095 0.000 0.998 80 E CB -0.268 29.497 29.700 0.108 0.000 1.080 80 E HN 0.583 nan 8.360 nan 0.000 0.481 81 D N 0.428 120.924 120.400 0.160 0.000 2.454 81 D HA 0.169 4.810 4.640 0.002 0.000 0.219 81 D C 0.145 176.588 176.300 0.239 0.000 1.081 81 D CA 0.179 54.341 54.000 0.271 0.000 0.867 81 D CB 0.500 41.425 40.800 0.208 0.000 1.054 81 D HN 0.322 nan 8.370 nan 0.000 0.500 82 A N 0.552 123.445 122.820 0.122 0.000 2.451 82 A HA 0.624 4.945 4.320 0.002 0.000 0.266 82 A C 0.202 177.777 177.584 -0.015 0.000 1.119 82 A CA 0.593 52.677 52.037 0.079 0.000 0.786 82 A CB -0.054 18.969 19.000 0.039 0.000 1.061 82 A HN 0.273 nan 8.150 nan 0.000 0.503 83 A N 2.107 124.873 122.820 -0.089 0.000 2.428 83 A HA 0.741 5.062 4.320 0.002 0.000 0.304 83 A C -0.297 177.035 177.584 -0.420 0.000 1.085 83 A CA -0.248 51.616 52.037 -0.289 0.000 0.605 83 A CB 0.077 18.812 19.000 -0.442 0.000 1.393 83 A HN 0.997 nan 8.150 nan 0.000 0.541 84 T N 0.848 115.105 114.554 -0.494 0.000 2.795 84 T HA 0.612 4.963 4.350 0.002 0.000 0.282 84 T C -1.364 172.938 174.700 -0.663 0.000 0.980 84 T CA 0.288 62.107 62.100 -0.468 0.000 1.012 84 T CB 0.384 69.047 68.868 -0.342 0.000 0.936 84 T HN 0.361 nan 8.240 nan 0.000 0.457 85 Y N 1.812 122.008 120.300 -0.173 0.000 2.388 85 Y HA 0.417 4.968 4.550 0.001 0.000 0.328 85 Y C -0.557 175.380 175.900 0.061 0.000 0.963 85 Y CA -1.124 57.006 58.100 0.050 0.000 1.240 85 Y CB 0.731 39.295 38.460 0.173 0.000 1.118 85 Y HN 0.611 nan 8.280 nan 0.000 0.484 86 Y N 2.486 123.039 120.300 0.420 0.000 2.328 86 Y HA 0.413 4.964 4.550 0.002 0.000 0.337 86 Y C 0.697 176.738 175.900 0.234 0.000 1.008 86 Y CA -1.324 56.971 58.100 0.325 0.000 1.129 86 Y CB 0.745 39.388 38.460 0.304 0.000 1.185 86 Y HN 0.681 nan 8.280 nan 0.000 0.476 87 c N 2.769 121.320 118.600 -0.082 0.000 2.500 87 c HA 0.726 5.297 4.570 0.002 0.000 0.367 87 c C -0.342 173.614 174.090 -0.224 0.000 1.283 87 c CA -0.524 55.365 56.329 -0.732 0.000 2.456 87 c CB 1.167 42.856 42.510 -1.367 0.000 2.457 87 c HN 0.870 nan 8.230 nan 0.000 0.632 88 Q N 1.603 121.205 119.800 -0.331 0.000 2.378 88 Q HA 0.378 4.719 4.340 0.002 0.000 0.262 88 Q C -1.573 174.298 176.000 -0.215 0.000 0.978 88 Q CA 0.023 55.644 55.803 -0.304 0.000 0.918 88 Q CB 2.193 30.729 28.738 -0.336 0.000 1.415 88 Q HN 1.041 nan 8.270 nan 0.000 0.409 89 Q N 1.823 121.486 119.800 -0.228 0.000 2.241 89 Q HA 0.612 4.952 4.340 0.002 0.000 0.262 89 Q C -0.633 175.395 176.000 0.047 0.000 1.014 89 Q CA -0.450 55.301 55.803 -0.087 0.000 0.885 89 Q CB 1.642 30.309 28.738 -0.119 0.000 1.311 89 Q HN 0.676 nan 8.270 nan 0.000 0.461 90 W N 1.222 122.527 121.300 0.008 0.000 1.093 90 W HA 0.205 4.865 4.660 -0.001 0.000 0.215 90 W C 0.451 177.008 176.519 0.063 0.000 0.789 90 W CA -0.015 57.351 57.345 0.036 0.000 1.438 90 W CB 0.401 29.898 29.460 0.060 0.000 0.864 90 W HN 0.958 nan 8.180 nan 0.000 0.402 91 S N -0.253 115.609 115.700 0.269 0.000 2.383 91 S HA 0.024 4.495 4.470 0.002 0.000 0.227 91 S C 0.867 175.585 174.600 0.197 0.000 1.026 91 S CA 1.143 59.459 58.200 0.194 0.000 0.981 91 S CB 0.096 63.381 63.200 0.141 0.000 0.818 91 S HN -0.050 nan 8.310 nan 0.000 0.472 92 S N -0.043 115.778 115.700 0.203 0.000 2.648 92 S HA 0.598 5.069 4.470 0.002 0.000 0.305 92 S C -1.048 173.719 174.600 0.280 0.000 1.094 92 S CA -0.699 57.618 58.200 0.196 0.000 0.983 92 S CB 1.368 64.635 63.200 0.111 0.000 1.101 92 S HN 0.614 nan 8.310 nan 0.000 0.514 93 H N 1.531 120.693 119.070 0.154 0.000 2.495 93 H HA 0.586 5.143 4.556 0.001 0.000 0.348 93 H C -2.335 173.028 175.328 0.059 0.000 1.113 93 H CA -1.406 54.733 56.048 0.152 0.000 1.195 93 H CB 0.889 30.779 29.762 0.213 0.000 1.521 93 H HN 0.374 nan 8.280 nan 0.000 0.509 94 P HA 0.120 nan 4.420 nan 0.000 0.276 94 P C -0.914 176.083 177.300 -0.504 0.000 1.252 94 P CA -0.819 61.783 63.100 -0.830 0.000 0.802 94 P CB 1.010 32.356 31.700 -0.590 0.000 1.035 95 Q N 0.787 120.142 119.800 -0.742 0.000 2.394 95 Q HA 0.354 4.695 4.340 0.002 0.000 0.248 95 Q C -0.450 175.257 176.000 -0.490 0.000 0.992 95 Q CA -0.010 55.346 55.803 -0.745 0.000 0.888 95 Q CB 0.071 27.949 28.738 -1.434 0.000 1.257 95 Q HN 0.607 nan 8.270 nan 0.000 0.462 96 T N -1.391 112.918 114.554 -0.409 0.000 2.896 96 T HA 0.731 5.082 4.350 0.002 0.000 0.297 96 T C -0.669 173.835 174.700 -0.327 0.000 1.108 96 T CA -0.689 61.266 62.100 -0.242 0.000 1.004 96 T CB 0.826 69.618 68.868 -0.126 0.000 1.159 96 T HN 0.423 nan 8.240 nan 0.000 0.499 97 F N 0.003 119.887 119.950 -0.109 0.000 2.557 97 F HA 0.724 5.251 4.527 0.001 0.000 0.336 97 F C 1.314 177.106 175.800 -0.013 0.000 1.058 97 F CA -0.587 57.379 58.000 -0.057 0.000 0.988 97 F CB 1.472 40.423 39.000 -0.082 0.000 1.275 97 F HN 0.994 nan 8.300 nan 0.000 0.488 98 G N -0.261 108.687 108.800 0.246 0.000 2.537 98 G HA2 0.386 4.347 3.960 0.002 0.000 0.273 98 G HA3 0.386 4.347 3.960 0.002 0.000 0.273 98 G C 0.912 175.973 174.900 0.268 0.000 1.189 98 G CA -0.232 44.975 45.100 0.179 0.000 0.881 98 G HN 0.904 nan 8.290 nan 0.000 0.535 99 G N -0.982 107.924 108.800 0.176 0.000 2.448 99 G HA2 0.423 4.384 3.960 0.002 0.000 0.219 99 G HA3 0.423 4.384 3.960 0.002 0.000 0.219 99 G C 0.968 175.981 174.900 0.189 0.000 1.127 99 G CA 1.103 46.302 45.100 0.165 0.000 0.766 99 G HN 1.994 nan 8.290 nan 0.000 0.552 100 G N -2.730 106.121 108.800 0.085 0.000 2.525 100 G HA2 0.306 4.267 3.960 0.002 0.000 0.685 100 G HA3 0.306 4.267 3.960 0.002 0.000 0.685 100 G C -0.808 174.023 174.900 -0.114 0.000 1.285 100 G CA -0.309 44.629 45.100 -0.270 0.000 0.849 100 G HN 0.572 nan 8.290 nan 0.000 0.653 101 T N 1.505 115.981 114.554 -0.130 0.000 2.985 101 T HA 0.439 4.790 4.350 0.002 0.000 0.315 101 T C 0.046 174.746 174.700 0.001 0.000 1.001 101 T CA -0.590 61.522 62.100 0.020 0.000 1.016 101 T CB 1.337 70.299 68.868 0.155 0.000 0.993 101 T HN 0.646 nan 8.240 nan 0.000 0.454 102 K N 3.459 123.849 120.400 -0.016 0.000 2.316 102 K HA 0.418 4.739 4.320 0.002 0.000 0.289 102 K C -0.575 176.060 176.600 0.058 0.000 1.070 102 K CA -0.668 55.611 56.287 -0.013 0.000 0.928 102 K CB 0.411 32.901 32.500 -0.015 0.000 1.039 102 K HN 0.382 nan 8.250 nan 0.000 0.480 103 L N 4.365 125.645 121.223 0.094 0.000 2.272 103 L HA 0.323 4.664 4.340 0.002 0.000 0.289 103 L C -0.980 175.949 176.870 0.097 0.000 1.032 103 L CA 0.256 55.178 54.840 0.137 0.000 0.810 103 L CB 1.101 43.316 42.059 0.260 0.000 1.205 103 L HN 0.621 nan 8.230 nan 0.000 0.422 104 E N 4.649 124.909 120.200 0.099 0.000 2.256 104 E HA 0.445 4.796 4.350 0.002 0.000 0.267 104 E C -0.863 175.799 176.600 0.103 0.000 0.892 104 E CA -0.943 55.519 56.400 0.104 0.000 0.775 104 E CB 2.298 32.093 29.700 0.157 0.000 1.207 104 E HN 0.563 nan 8.360 nan 0.000 0.420 105 I N 2.524 123.137 120.570 0.073 0.000 2.648 105 I HA 0.040 4.211 4.170 0.002 0.000 0.284 105 I C 0.031 176.178 176.117 0.050 0.000 1.153 105 I CA 0.071 61.390 61.300 0.033 0.000 1.426 105 I CB 0.222 38.208 38.000 -0.025 0.000 1.381 105 I HN 0.281 nan 8.210 nan 0.000 0.571 106 L N 7.569 128.793 121.223 0.002 0.000 2.325 106 L HA 0.591 4.932 4.340 0.002 0.000 0.279 106 L C -0.034 176.667 176.870 -0.281 0.000 1.054 106 L CA -0.298 54.509 54.840 -0.055 0.000 0.804 106 L CB 0.609 42.701 42.059 0.056 0.000 1.200 106 L HN 0.738 nan 8.230 nan 0.000 0.436 107 R N 3.769 123.874 120.500 -0.658 0.000 2.846 107 R HA 0.841 5.182 4.340 0.002 0.000 0.263 107 R C -1.214 174.867 176.300 -0.365 0.000 1.080 107 R CA -0.766 55.037 56.100 -0.495 0.000 0.961 107 R CB 0.938 30.941 30.300 -0.494 0.000 1.231 107 R HN 0.581 nan 8.270 nan 0.000 0.465 108 A N 1.202 123.922 122.820 -0.167 0.000 2.462 108 A HA 0.205 4.526 4.320 0.002 0.000 0.243 108 A C -0.610 177.003 177.584 0.048 0.000 1.076 108 A CA -0.218 51.800 52.037 -0.031 0.000 0.773 108 A CB -0.183 18.812 19.000 -0.008 0.000 1.010 108 A HN 0.663 nan 8.150 nan 0.000 0.493 109 D N 0.402 120.902 120.400 0.167 0.000 2.419 109 D HA 0.414 5.055 4.640 0.002 0.000 0.236 109 D C 0.223 176.672 176.300 0.247 0.000 1.165 109 D CA 1.595 55.767 54.000 0.287 0.000 0.882 109 D CB 0.662 41.592 40.800 0.217 0.000 1.201 109 D HN 0.783 nan 8.370 nan 0.000 0.443 110 A N 0.553 123.582 122.820 0.348 0.000 2.422 110 A HA 0.705 5.026 4.320 0.002 0.000 0.302 110 A C -0.690 177.099 177.584 0.341 0.000 1.041 110 A CA -0.674 51.531 52.037 0.279 0.000 0.708 110 A CB 1.558 20.693 19.000 0.225 0.000 1.257 110 A HN 0.548 nan 8.150 nan 0.000 0.414 111 A N 2.950 125.914 122.820 0.241 0.000 2.354 111 A HA 0.722 5.043 4.320 0.002 0.000 0.269 111 A C -2.520 175.140 177.584 0.126 0.000 1.109 111 A CA -1.423 50.737 52.037 0.206 0.000 0.800 111 A CB -0.417 18.670 19.000 0.146 0.000 1.045 111 A HN 0.540 nan 8.150 nan 0.000 0.489 112 P HA 0.144 nan 4.420 nan 0.000 0.265 112 P C -0.307 177.010 177.300 0.029 0.000 1.193 112 P CA 0.393 63.490 63.100 -0.004 0.000 0.765 112 P CB 0.409 31.960 31.700 -0.249 0.000 0.823 113 T N 2.675 117.271 114.554 0.071 0.000 3.364 113 T HA 0.218 4.569 4.350 0.002 0.000 0.323 113 T C 0.350 175.081 174.700 0.052 0.000 1.323 113 T CA -0.411 61.723 62.100 0.057 0.000 1.073 113 T CB -0.441 68.471 68.868 0.073 0.000 1.150 113 T HN 0.046 nan 8.240 nan 0.000 0.727 114 V N 2.923 122.840 119.914 0.006 0.000 2.637 114 V HA 0.319 4.440 4.120 0.002 0.000 0.296 114 V C 0.617 176.701 176.094 -0.017 0.000 1.046 114 V CA -0.020 62.270 62.300 -0.016 0.000 1.066 114 V CB 1.137 32.914 31.823 -0.076 0.000 0.968 114 V HN 0.760 nan 8.190 nan 0.000 0.483 115 S N 4.099 119.797 115.700 -0.004 0.000 2.541 115 S HA 0.695 5.166 4.470 0.002 0.000 0.280 115 S C -0.765 173.685 174.600 -0.250 0.000 1.112 115 S CA -0.438 57.683 58.200 -0.132 0.000 0.925 115 S CB 1.875 65.073 63.200 -0.003 0.000 1.067 115 S HN 0.658 nan 8.310 nan 0.000 0.479 116 I N 2.624 122.907 120.570 -0.477 0.000 2.608 116 I HA 0.655 4.826 4.170 0.002 0.000 0.295 116 I C -1.933 173.753 176.117 -0.718 0.000 1.049 116 I CA -0.969 60.110 61.300 -0.369 0.000 1.063 116 I CB 1.052 38.986 38.000 -0.110 0.000 1.248 116 I HN 0.570 nan 8.210 nan 0.000 0.424 117 F N 7.457 127.278 119.950 -0.215 0.000 2.529 117 F HA 0.554 5.081 4.527 0.002 0.000 0.320 117 F C -2.202 173.338 175.800 -0.435 0.000 1.118 117 F CA -2.037 55.768 58.000 -0.324 0.000 0.915 117 F CB 1.648 40.479 39.000 -0.282 0.000 1.161 117 F HN 0.242 nan 8.300 nan 0.000 0.445 118 P HA 0.234 nan 4.420 nan 0.000 0.274 118 P C -2.701 174.484 177.300 -0.193 0.000 1.231 118 P CA -1.575 61.244 63.100 -0.468 0.000 0.790 118 P CB 0.239 31.638 31.700 -0.502 0.000 0.951 119 P HA 0.018 nan 4.420 nan 0.000 0.266 119 P C 0.280 177.501 177.300 -0.133 0.000 1.195 119 P CA 0.303 63.260 63.100 -0.239 0.000 0.768 119 P CB 0.084 31.514 31.700 -0.449 0.000 0.838 120 S N 0.762 116.396 115.700 -0.110 0.000 2.593 120 S HA 0.084 4.555 4.470 0.002 0.000 0.269 120 S C 1.448 176.023 174.600 -0.042 0.000 1.334 120 S CA 0.085 58.247 58.200 -0.063 0.000 1.015 120 S CB 0.366 63.529 63.200 -0.062 0.000 0.912 120 S HN 0.506 nan 8.310 nan 0.000 0.541 121 S N 0.711 116.403 115.700 -0.014 0.000 2.399 121 S HA -0.162 4.309 4.470 0.002 0.000 0.231 121 S C 1.304 175.899 174.600 -0.009 0.000 1.022 121 S CA 1.108 59.309 58.200 0.002 0.000 0.983 121 S CB -0.732 62.476 63.200 0.014 0.000 0.803 121 S HN 0.792 nan 8.310 nan 0.000 0.480 122 E N 1.483 121.671 120.200 -0.020 0.000 2.072 122 E HA -0.114 4.237 4.350 0.002 0.000 0.191 122 E C 2.246 178.826 176.600 -0.032 0.000 0.985 122 E CA 1.229 57.615 56.400 -0.023 0.000 0.801 122 E CB -0.314 29.370 29.700 -0.026 0.000 0.750 122 E HN 0.706 nan 8.360 nan 0.000 0.452 123 Q N 0.205 119.975 119.800 -0.050 0.000 2.167 123 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 123 Q C 2.040 178.006 176.000 -0.057 0.000 0.970 123 Q CA 0.822 56.586 55.803 -0.064 0.000 0.855 123 Q CB 0.047 28.727 28.738 -0.098 0.000 0.911 123 Q HN 0.313 nan 8.270 nan 0.000 0.438 124 L N -0.199 120.996 121.223 -0.046 0.000 2.093 124 L HA -0.150 4.191 4.340 0.002 0.000 0.208 124 L C 2.355 179.224 176.870 -0.000 0.000 1.085 124 L CA 1.348 56.177 54.840 -0.018 0.000 0.755 124 L CB -0.489 41.581 42.059 0.018 0.000 0.904 124 L HN 0.219 nan 8.230 nan 0.000 0.435 125 T N -0.953 113.600 114.554 -0.002 0.000 2.822 125 T HA -0.177 4.174 4.350 0.002 0.000 0.270 125 T C 1.967 176.664 174.700 -0.004 0.000 1.064 125 T CA 1.677 63.777 62.100 0.001 0.000 1.131 125 T CB -0.142 68.725 68.868 -0.002 0.000 0.858 125 T HN 0.301 nan 8.240 nan 0.000 0.483 126 S N -0.210 115.482 115.700 -0.013 0.000 2.496 126 S HA 0.319 4.790 4.470 0.002 0.000 0.224 126 S C 1.809 176.401 174.600 -0.013 0.000 0.996 126 S CA 0.579 58.769 58.200 -0.016 0.000 0.927 126 S CB 0.048 63.232 63.200 -0.026 0.000 0.774 126 S HN 0.763 nan 8.310 nan 0.000 0.524 127 G N 0.752 109.546 108.800 -0.010 0.000 2.134 127 G HA2 -0.052 3.909 3.960 0.002 0.000 0.209 127 G HA3 -0.052 3.909 3.960 0.002 0.000 0.209 127 G C 0.093 174.985 174.900 -0.013 0.000 0.993 127 G CA -0.323 44.776 45.100 -0.002 0.000 0.669 127 G HN 0.861 nan 8.290 nan 0.000 0.519 128 G N -1.175 107.603 108.800 -0.037 0.000 2.533 128 G HA2 0.953 4.914 3.960 0.002 0.000 0.304 128 G HA3 0.953 4.914 3.960 0.002 0.000 0.304 128 G C -0.591 174.236 174.900 -0.122 0.000 1.263 128 G CA -0.088 44.972 45.100 -0.066 0.000 0.964 128 G HN 1.702 nan 8.290 nan 0.000 0.479 129 A N 0.452 123.163 122.820 -0.182 0.000 2.476 129 A HA 0.727 5.048 4.320 0.002 0.000 0.280 129 A C -0.412 176.964 177.584 -0.347 0.000 1.081 129 A CA -0.443 51.386 52.037 -0.347 0.000 0.753 129 A CB 1.393 20.031 19.000 -0.603 0.000 1.248 129 A HN 0.741 nan 8.150 nan 0.000 0.424 130 S N 1.059 116.572 115.700 -0.312 0.000 2.437 130 S HA 0.540 5.011 4.470 0.002 0.000 0.305 130 S C -0.176 174.246 174.600 -0.297 0.000 1.109 130 S CA -0.435 57.597 58.200 -0.280 0.000 1.099 130 S CB 1.296 64.376 63.200 -0.201 0.000 1.004 130 S HN 0.677 nan 8.310 nan 0.000 0.475 131 V N 4.529 124.247 119.914 -0.326 0.000 2.333 131 V HA 0.372 4.493 4.120 0.002 0.000 0.274 131 V C -0.102 175.944 176.094 -0.080 0.000 1.028 131 V CA -0.706 61.467 62.300 -0.211 0.000 0.851 131 V CB 0.929 32.600 31.823 -0.253 0.000 1.000 131 V HN 0.640 nan 8.190 nan 0.000 0.456 132 V N 3.712 123.634 119.914 0.012 0.000 2.481 132 V HA 0.406 4.527 4.120 0.002 0.000 0.286 132 V C 0.047 176.209 176.094 0.113 0.000 1.042 132 V CA -0.405 61.879 62.300 -0.026 0.000 0.928 132 V CB 1.652 33.280 31.823 -0.325 0.000 0.986 132 V HN 0.967 nan 8.190 nan 0.000 0.462 133 c N 6.342 125.008 118.600 0.108 0.000 2.383 133 c HA 0.616 5.187 4.570 0.002 0.000 0.330 133 c C -0.693 173.434 174.090 0.063 0.000 1.168 133 c CA -0.683 55.673 56.329 0.045 0.000 1.374 133 c CB -0.224 42.248 42.510 -0.063 0.000 2.014 133 c HN 0.686 nan 8.230 nan 0.000 0.439 134 F N 6.563 126.615 119.950 0.171 0.000 2.375 134 F HA 0.443 4.971 4.527 0.001 0.000 0.362 134 F C 0.384 176.215 175.800 0.052 0.000 1.129 134 F CA -0.793 57.282 58.000 0.125 0.000 1.154 134 F CB 0.721 39.846 39.000 0.209 0.000 1.205 134 F HN 0.356 nan 8.300 nan 0.000 0.513 135 L N 4.781 126.129 121.223 0.209 0.000 2.288 135 L HA 0.387 4.728 4.340 0.002 0.000 0.283 135 L C -0.166 176.848 176.870 0.239 0.000 1.072 135 L CA -0.158 54.730 54.840 0.080 0.000 0.862 135 L CB -0.012 41.960 42.059 -0.145 0.000 1.245 135 L HN 0.513 nan 8.230 nan 0.000 0.432 136 N N 3.962 122.794 118.700 0.221 0.000 2.399 136 N HA 0.304 5.045 4.740 0.002 0.000 0.295 136 N C -0.642 175.021 175.510 0.256 0.000 1.048 136 N CA -0.801 52.380 53.050 0.217 0.000 0.886 136 N CB 0.908 39.460 38.487 0.108 0.000 1.185 136 N HN 0.528 nan 8.380 nan 0.000 0.487 137 N N 1.813 120.639 118.700 0.209 0.000 2.643 137 N HA -0.172 4.569 4.740 0.002 0.000 0.267 137 N C -1.641 174.006 175.510 0.229 0.000 1.158 137 N CA 0.838 53.964 53.050 0.128 0.000 0.684 137 N CB -1.049 37.488 38.487 0.085 0.000 0.879 137 N HN 0.483 nan 8.380 nan 0.000 0.553 138 F N -0.728 119.285 119.950 0.104 0.000 2.578 138 F HA 0.721 5.249 4.527 0.002 0.000 0.311 138 F C -0.996 174.969 175.800 0.275 0.000 1.094 138 F CA -1.240 56.809 58.000 0.080 0.000 0.923 138 F CB 1.296 40.165 39.000 -0.220 0.000 1.230 138 F HN 0.050 nan 8.300 nan 0.000 0.450 139 Y N 4.772 125.269 120.300 0.330 0.000 2.425 139 Y HA 0.646 5.197 4.550 0.001 0.000 0.344 139 Y C -2.663 173.506 175.900 0.448 0.000 0.969 139 Y CA -2.383 55.915 58.100 0.330 0.000 1.052 139 Y CB 2.615 41.204 38.460 0.214 0.000 1.215 139 Y HN 0.505 nan 8.280 nan 0.000 0.451 140 P HA 0.111 nan 4.420 nan 0.000 0.297 140 P C -0.527 176.631 177.300 -0.238 0.000 1.303 140 P CA -0.157 62.524 63.100 -0.698 0.000 0.753 140 P CB 0.893 32.267 31.700 -0.544 0.000 1.281 141 K N -1.503 118.525 120.400 -0.620 0.000 2.504 141 K HA 0.027 4.348 4.320 0.002 0.000 0.195 141 K C 0.345 176.886 176.600 -0.099 0.000 1.036 141 K CA 0.502 56.334 56.287 -0.759 0.000 0.984 141 K CB -0.345 31.244 32.500 -1.520 0.000 0.788 141 K HN 0.171 nan 8.250 nan 0.000 0.488 142 D N 1.424 121.824 120.400 -0.000 0.000 2.312 142 D HA 0.337 4.978 4.640 0.002 0.000 0.252 142 D C -0.921 175.550 176.300 0.285 0.000 1.150 142 D CA -0.163 53.897 54.000 0.100 0.000 0.870 142 D CB 0.710 41.516 40.800 0.010 0.000 1.153 142 D HN 0.233 nan 8.370 nan 0.000 0.457 143 I N 2.680 123.406 120.570 0.260 0.000 2.908 143 I HA 0.271 4.442 4.170 0.002 0.000 0.300 143 I C -1.612 174.584 176.117 0.131 0.000 1.385 143 I CA -0.773 60.616 61.300 0.150 0.000 1.004 143 I CB 2.003 39.922 38.000 -0.135 0.000 1.309 143 I HN 0.152 nan 8.210 nan 0.000 0.449 144 N N 3.622 122.348 118.700 0.043 0.000 2.314 144 N HA 0.603 5.344 4.740 0.002 0.000 0.294 144 N C -1.433 174.056 175.510 -0.035 0.000 1.029 144 N CA -0.292 52.781 53.050 0.038 0.000 0.845 144 N CB 2.666 41.175 38.487 0.037 0.000 1.321 144 N HN 0.253 nan 8.380 nan 0.000 0.481 145 V N 1.748 121.645 119.914 -0.029 0.000 2.630 145 V HA 0.601 4.722 4.120 0.002 0.000 0.305 145 V C -0.795 175.261 176.094 -0.063 0.000 1.046 145 V CA -0.466 61.772 62.300 -0.103 0.000 0.934 145 V CB 1.654 33.400 31.823 -0.128 0.000 1.003 145 V HN 0.599 nan 8.190 nan 0.000 0.451 146 K N 4.139 124.446 120.400 -0.155 0.000 2.553 146 K HA 0.417 4.738 4.320 0.002 0.000 0.250 146 K C -2.081 174.422 176.600 -0.161 0.000 0.953 146 K CA -0.462 55.785 56.287 -0.067 0.000 0.800 146 K CB 1.473 33.951 32.500 -0.037 0.000 1.243 146 K HN 0.662 nan 8.250 nan 0.000 0.435 147 W N 3.033 124.338 121.300 0.007 0.000 2.469 147 W HA 0.458 5.119 4.660 0.001 0.000 0.320 147 W C -0.252 176.273 176.519 0.011 0.000 1.086 147 W CA -0.442 56.916 57.345 0.022 0.000 1.211 147 W CB 1.474 30.955 29.460 0.035 0.000 1.298 147 W HN 0.198 nan 8.180 nan 0.000 0.525 148 K N 3.916 124.466 120.400 0.249 0.000 2.502 148 K HA 0.480 4.801 4.320 0.002 0.000 0.254 148 K C -1.019 175.621 176.600 0.068 0.000 0.947 148 K CA -0.625 55.730 56.287 0.113 0.000 0.834 148 K CB 1.537 34.055 32.500 0.030 0.000 1.112 148 K HN 0.345 nan 8.250 nan 0.000 0.427 149 I N 3.306 123.853 120.570 -0.039 0.000 2.330 149 I HA 0.112 4.283 4.170 0.002 0.000 0.289 149 I C -0.369 175.592 176.117 -0.260 0.000 1.001 149 I CA -0.377 60.755 61.300 -0.281 0.000 1.193 149 I CB 1.217 38.993 38.000 -0.372 0.000 1.345 149 I HN 0.661 nan 8.210 nan 0.000 0.461 150 D N 5.445 125.674 120.400 -0.286 0.000 2.708 150 D HA -0.189 4.451 4.640 0.002 0.000 0.236 150 D C 1.152 177.398 176.300 -0.091 0.000 1.146 150 D CA 1.583 55.492 54.000 -0.152 0.000 0.662 150 D CB -0.995 39.777 40.800 -0.047 0.000 1.059 150 D HN 1.135 nan 8.370 nan 0.000 0.428 151 G N -0.956 107.791 108.800 -0.087 0.000 2.155 151 G HA2 -0.295 3.666 3.960 0.002 0.000 0.257 151 G HA3 -0.295 3.666 3.960 0.002 0.000 0.257 151 G C 0.256 175.137 174.900 -0.033 0.000 0.983 151 G CA 0.768 45.837 45.100 -0.050 0.000 0.676 151 G HN 0.858 nan 8.290 nan 0.000 0.528 152 S N -0.555 115.123 115.700 -0.036 0.000 2.473 152 S HA 0.546 5.017 4.470 0.002 0.000 0.307 152 S C 0.042 174.641 174.600 -0.002 0.000 1.094 152 S CA -0.217 57.972 58.200 -0.019 0.000 1.070 152 S CB 1.467 64.656 63.200 -0.020 0.000 1.019 152 S HN 0.495 nan 8.310 nan 0.000 0.480 153 E N 2.219 122.428 120.200 0.015 0.000 2.414 153 E HA 0.196 4.547 4.350 0.002 0.000 0.263 153 E C -0.357 176.270 176.600 0.045 0.000 1.000 153 E CA -0.078 56.347 56.400 0.041 0.000 0.914 153 E CB 0.497 30.219 29.700 0.036 0.000 0.948 153 E HN 0.400 nan 8.360 nan 0.000 0.444 154 R N 2.780 123.330 120.500 0.083 0.000 2.561 154 R HA 0.179 4.520 4.340 0.002 0.000 0.297 154 R C -0.436 175.915 176.300 0.084 0.000 0.969 154 R CA -0.157 55.983 56.100 0.065 0.000 0.879 154 R CB 1.220 31.551 30.300 0.052 0.000 1.178 154 R HN 0.641 nan 8.270 nan 0.000 0.445 155 Q N 1.358 121.187 119.800 0.049 0.000 2.185 155 Q HA 0.334 4.675 4.340 0.002 0.000 0.234 155 Q C -0.673 175.341 176.000 0.023 0.000 0.819 155 Q CA -0.101 55.734 55.803 0.052 0.000 0.961 155 Q CB 0.819 29.587 28.738 0.051 0.000 1.140 155 Q HN 0.468 nan 8.270 nan 0.000 0.492 156 N N -0.360 118.340 118.700 -0.001 0.000 2.400 156 N HA 0.445 5.185 4.740 0.002 0.000 0.288 156 N C 0.023 175.501 175.510 -0.053 0.000 1.024 156 N CA 0.577 53.617 53.050 -0.017 0.000 0.894 156 N CB 1.760 40.242 38.487 -0.009 0.000 1.173 156 N HN 0.188 nan 8.380 nan 0.000 0.487 157 G N -0.056 108.709 108.800 -0.058 0.000 2.131 157 G HA2 -0.213 3.748 3.960 0.002 0.000 0.223 157 G HA3 -0.213 3.748 3.960 0.002 0.000 0.223 157 G C -0.491 174.325 174.900 -0.140 0.000 0.990 157 G CA -0.116 44.928 45.100 -0.093 0.000 0.671 157 G HN 0.448 nan 8.290 nan 0.000 0.521 158 V N 1.241 121.091 119.914 -0.107 0.000 2.472 158 V HA 0.725 4.846 4.120 0.002 0.000 0.290 158 V C 0.549 176.622 176.094 -0.035 0.000 1.037 158 V CA -0.534 61.700 62.300 -0.110 0.000 0.908 158 V CB 1.792 33.597 31.823 -0.030 0.000 0.985 158 V HN 0.291 nan 8.190 nan 0.000 0.454 159 L N 5.005 126.208 121.223 -0.033 0.000 2.404 159 L HA 0.561 4.902 4.340 0.002 0.000 0.272 159 L C -0.782 176.083 176.870 -0.009 0.000 0.980 159 L CA -0.539 54.299 54.840 -0.003 0.000 0.836 159 L CB 1.986 44.038 42.059 -0.011 0.000 1.238 159 L HN 0.597 nan 8.230 nan 0.000 0.408 160 N N 1.634 120.315 118.700 -0.032 0.000 2.405 160 N HA 0.486 5.227 4.740 0.002 0.000 0.299 160 N C -0.845 174.516 175.510 -0.249 0.000 1.075 160 N CA -0.393 52.524 53.050 -0.222 0.000 0.884 160 N CB 2.288 40.547 38.487 -0.379 0.000 1.194 160 N HN 0.368 nan 8.380 nan 0.000 0.491 161 S N 1.405 116.885 115.700 -0.367 0.000 2.750 161 S HA 0.377 4.848 4.470 0.002 0.000 0.276 161 S C -1.511 173.052 174.600 -0.062 0.000 1.165 161 S CA -0.765 57.399 58.200 -0.061 0.000 1.047 161 S CB 0.326 63.553 63.200 0.044 0.000 1.056 161 S HN 0.397 nan 8.310 nan 0.000 0.481 162 W N 3.765 125.133 121.300 0.114 0.000 2.376 162 W HA 0.306 4.967 4.660 0.001 0.000 0.322 162 W C 0.828 177.407 176.519 0.100 0.000 1.160 162 W CA -0.822 56.600 57.345 0.129 0.000 1.218 162 W CB 1.325 30.857 29.460 0.120 0.000 1.205 162 W HN 0.661 nan 8.180 nan 0.000 0.559 163 T N -0.750 113.980 114.554 0.292 0.000 2.899 163 T HA 0.083 4.433 4.350 0.002 0.000 0.295 163 T C -0.009 174.824 174.700 0.221 0.000 1.033 163 T CA -0.720 61.487 62.100 0.180 0.000 1.084 163 T CB 1.329 70.242 68.868 0.074 0.000 0.979 163 T HN 0.147 nan 8.240 nan 0.000 0.532 164 D N 1.005 121.482 120.400 0.129 0.000 2.362 164 D HA 0.092 4.733 4.640 0.002 0.000 0.242 164 D C 0.499 176.760 176.300 -0.065 0.000 1.132 164 D CA -0.157 53.904 54.000 0.102 0.000 0.907 164 D CB 0.543 41.374 40.800 0.051 0.000 1.195 164 D HN 0.673 nan 8.370 nan 0.000 0.429 165 Q N 1.178 120.831 119.800 -0.246 0.000 2.368 165 Q HA -0.136 4.204 4.340 0.002 0.000 0.331 165 Q C -0.368 175.431 176.000 -0.336 0.000 1.086 165 Q CA 0.343 55.749 55.803 -0.662 0.000 1.031 165 Q CB 0.432 28.848 28.738 -0.536 0.000 1.125 165 Q HN 0.313 nan 8.270 nan 0.000 0.389 166 D N 0.845 121.045 120.400 -0.335 0.000 2.368 166 D HA 0.006 4.647 4.640 0.002 0.000 0.240 166 D C -0.020 176.197 176.300 -0.139 0.000 1.169 166 D CA 0.298 54.187 54.000 -0.185 0.000 0.906 166 D CB 0.806 41.512 40.800 -0.157 0.000 1.187 166 D HN 0.479 nan 8.370 nan 0.000 0.435 167 S N 1.384 117.029 115.700 -0.093 0.000 2.562 167 S HA 0.277 4.748 4.470 0.002 0.000 0.246 167 S C 0.472 175.041 174.600 -0.052 0.000 1.056 167 S CA -0.515 57.645 58.200 -0.067 0.000 1.042 167 S CB 0.194 63.363 63.200 -0.051 0.000 0.822 167 S HN 0.344 nan 8.310 nan 0.000 0.465 168 K N 0.916 121.281 120.400 -0.059 0.000 2.574 168 K HA 0.173 4.493 4.320 0.002 0.000 0.215 168 K C -0.124 176.449 176.600 -0.046 0.000 1.485 168 K CA 1.028 57.288 56.287 -0.044 0.000 1.006 168 K CB 0.837 33.314 32.500 -0.038 0.000 1.254 168 K HN 0.605 nan 8.250 nan 0.000 0.580 169 D N -2.100 118.263 120.400 -0.062 0.000 2.412 169 D HA 0.057 4.698 4.640 0.002 0.000 0.326 169 D C -0.279 175.967 176.300 -0.090 0.000 1.209 169 D CA 0.108 54.071 54.000 -0.062 0.000 0.876 169 D CB 0.207 40.982 40.800 -0.043 0.000 1.344 169 D HN -0.153 nan 8.370 nan 0.000 0.503 170 S N -0.085 115.545 115.700 -0.116 0.000 3.641 170 S HA -0.152 4.319 4.470 0.002 0.000 0.346 170 S C 0.445 174.941 174.600 -0.172 0.000 1.074 170 S CA 0.980 59.082 58.200 -0.163 0.000 1.026 170 S CB -2.643 60.476 63.200 -0.135 0.000 0.908 170 S HN 0.859 nan 8.310 nan 0.000 0.479 171 T N -1.312 113.144 114.554 -0.164 0.000 2.927 171 T HA 0.734 5.085 4.350 0.002 0.000 0.281 171 T C -0.171 174.321 174.700 -0.347 0.000 0.998 171 T CA -0.670 61.361 62.100 -0.114 0.000 1.019 171 T CB 0.885 69.733 68.868 -0.034 0.000 1.061 171 T HN 0.175 nan 8.240 nan 0.000 0.518 172 Y N -0.309 119.802 120.300 -0.314 0.000 2.453 172 Y HA 0.637 5.188 4.550 0.001 0.000 0.326 172 Y C 0.828 176.404 175.900 -0.540 0.000 1.186 172 Y CA -0.726 57.107 58.100 -0.446 0.000 1.200 172 Y CB 2.060 40.166 38.460 -0.590 0.000 1.247 172 Y HN 0.733 nan 8.280 nan 0.000 0.482 173 S N 2.083 117.751 115.700 -0.053 0.000 2.634 173 S HA 0.711 5.182 4.470 0.002 0.000 0.296 173 S C -1.152 173.614 174.600 0.276 0.000 1.104 173 S CA -0.878 57.401 58.200 0.133 0.000 0.920 173 S CB 1.813 65.046 63.200 0.054 0.000 1.111 173 S HN 0.613 nan 8.310 nan 0.000 0.493 174 M N 2.022 121.811 119.600 0.314 0.000 2.569 174 M HA 0.500 4.981 4.480 0.002 0.000 0.279 174 M C -1.741 174.602 176.300 0.072 0.000 1.253 174 M CA -0.470 54.864 55.300 0.057 0.000 0.867 174 M CB 2.239 34.774 32.600 -0.109 0.000 1.727 174 M HN 0.787 nan 8.290 nan 0.000 0.467 175 S N 1.259 116.955 115.700 -0.007 0.000 2.557 175 S HA 0.630 5.101 4.470 0.002 0.000 0.291 175 S C -1.222 173.388 174.600 0.016 0.000 1.116 175 S CA -0.594 57.701 58.200 0.159 0.000 0.992 175 S CB 1.949 65.362 63.200 0.356 0.000 1.028 175 S HN 0.626 nan 8.310 nan 0.000 0.484 176 S N 2.119 117.876 115.700 0.095 0.000 2.454 176 S HA 0.746 5.217 4.470 0.002 0.000 0.306 176 S C -0.799 173.967 174.600 0.277 0.000 1.100 176 S CA -0.333 57.981 58.200 0.191 0.000 1.087 176 S CB 0.909 64.311 63.200 0.337 0.000 1.019 176 S HN 0.835 nan 8.310 nan 0.000 0.480 177 T N 4.908 119.522 114.554 0.099 0.000 2.841 177 T HA 0.488 4.838 4.350 0.002 0.000 0.285 177 T C -1.137 173.400 174.700 -0.270 0.000 0.991 177 T CA -0.453 61.610 62.100 -0.062 0.000 0.966 177 T CB 1.208 70.034 68.868 -0.070 0.000 0.962 177 T HN 0.518 nan 8.240 nan 0.000 0.438 178 L N 3.376 124.272 121.223 -0.544 0.000 2.319 178 L HA 0.657 4.998 4.340 0.002 0.000 0.281 178 L C -0.520 176.094 176.870 -0.426 0.000 1.005 178 L CA 0.086 54.526 54.840 -0.666 0.000 0.828 178 L CB 1.415 42.711 42.059 -1.272 0.000 1.227 178 L HN 0.578 nan 8.230 nan 0.000 0.415 179 T N 6.619 121.003 114.554 -0.284 0.000 2.770 179 T HA 0.680 5.031 4.350 0.002 0.000 0.283 179 T C -0.340 174.268 174.700 -0.152 0.000 0.988 179 T CA -0.254 61.724 62.100 -0.204 0.000 0.957 179 T CB 0.693 69.473 68.868 -0.147 0.000 0.930 179 T HN 0.470 nan 8.240 nan 0.000 0.443 180 L N 2.016 123.159 121.223 -0.134 0.000 2.327 180 L HA 0.638 4.979 4.340 0.002 0.000 0.258 180 L C 0.812 177.662 176.870 -0.033 0.000 1.024 180 L CA -1.399 53.409 54.840 -0.054 0.000 0.825 180 L CB 1.998 44.064 42.059 0.011 0.000 1.386 180 L HN 0.594 nan 8.230 nan 0.000 0.417 181 T N -3.092 111.470 114.554 0.013 0.000 2.860 181 T HA 0.102 4.453 4.350 0.002 0.000 0.299 181 T C 0.842 175.586 174.700 0.073 0.000 1.045 181 T CA -0.561 61.554 62.100 0.025 0.000 1.071 181 T CB 1.403 70.290 68.868 0.031 0.000 0.985 181 T HN 0.703 nan 8.240 nan 0.000 0.537 182 K N 0.611 121.051 120.400 0.066 0.000 2.063 182 K HA -0.198 4.123 4.320 0.002 0.000 0.208 182 K C 1.318 178.017 176.600 0.165 0.000 1.048 182 K CA 1.926 58.288 56.287 0.124 0.000 0.928 182 K CB -0.278 32.270 32.500 0.081 0.000 0.713 182 K HN 0.640 nan 8.250 nan 0.000 0.442 183 D N 0.500 120.963 120.400 0.105 0.000 2.097 183 D HA -0.183 4.457 4.640 0.002 0.000 0.197 183 D C 1.786 178.151 176.300 0.107 0.000 0.984 183 D CA 1.049 55.099 54.000 0.084 0.000 0.826 183 D CB -0.200 40.632 40.800 0.052 0.000 0.973 183 D HN 0.425 nan 8.370 nan 0.000 0.460 184 E N -0.531 119.748 120.200 0.132 0.000 2.153 184 E HA -0.216 4.134 4.350 0.002 0.000 0.194 184 E C 1.963 178.744 176.600 0.301 0.000 0.988 184 E CA 0.607 57.115 56.400 0.180 0.000 0.811 184 E CB -0.050 29.736 29.700 0.144 0.000 0.746 184 E HN 0.325 nan 8.360 nan 0.000 0.466 185 Y N 1.223 121.614 120.300 0.151 0.000 2.286 185 Y HA -0.004 4.547 4.550 0.002 0.000 0.293 185 Y C 1.574 177.621 175.900 0.245 0.000 1.124 185 Y CA 1.411 59.635 58.100 0.207 0.000 1.178 185 Y CB 0.139 38.636 38.460 0.062 0.000 1.010 185 Y HN -0.019 nan 8.280 nan 0.000 0.536 186 E N 0.450 120.663 120.200 0.023 0.000 2.482 186 E HA -0.102 4.249 4.350 0.002 0.000 0.196 186 E C 1.518 178.056 176.600 -0.103 0.000 1.047 186 E CA 0.538 56.872 56.400 -0.110 0.000 0.869 186 E CB -0.020 29.682 29.700 0.003 0.000 0.836 186 E HN 0.634 nan 8.360 nan 0.000 0.520 187 R N 0.020 120.473 120.500 -0.079 0.000 2.359 187 R HA 0.140 4.481 4.340 0.002 0.000 0.231 187 R C 0.495 176.526 176.300 -0.448 0.000 0.913 187 R CA 0.129 56.095 56.100 -0.223 0.000 1.075 187 R CB 0.173 30.334 30.300 -0.231 0.000 1.087 187 R HN 0.080 nan 8.270 nan 0.000 0.515 188 H N -0.681 118.307 119.070 -0.136 0.000 2.855 188 H HA 0.277 4.834 4.556 0.002 0.000 0.363 188 H C -0.259 174.896 175.328 -0.288 0.000 1.185 188 H CA -0.911 55.001 56.048 -0.226 0.000 1.174 188 H CB 2.042 31.618 29.762 -0.309 0.000 1.857 188 H HN -0.028 nan 8.280 nan 0.000 0.565 189 N N -0.183 118.384 118.700 -0.223 0.000 2.486 189 N HA -0.082 4.659 4.740 0.002 0.000 0.242 189 N C -0.121 175.182 175.510 -0.346 0.000 1.083 189 N CA 0.281 53.192 53.050 -0.231 0.000 0.844 189 N CB 0.924 39.319 38.487 -0.154 0.000 1.527 189 N HN 0.349 nan 8.380 nan 0.000 0.462 190 S N 0.614 116.068 115.700 -0.411 0.000 2.423 190 S HA 0.377 4.847 4.470 0.002 0.000 0.317 190 S C -1.471 172.824 174.600 -0.507 0.000 1.065 190 S CA -0.515 57.463 58.200 -0.369 0.000 1.111 190 S CB -0.319 62.753 63.200 -0.213 0.000 0.968 190 S HN 0.182 nan 8.310 nan 0.000 0.474 191 Y N 3.318 123.455 120.300 -0.272 0.000 2.356 191 Y HA 0.424 4.975 4.550 0.002 0.000 0.334 191 Y C 0.977 176.905 175.900 0.047 0.000 0.958 191 Y CA -0.585 57.478 58.100 -0.062 0.000 1.196 191 Y CB 1.757 40.216 38.460 -0.002 0.000 1.137 191 Y HN 0.690 nan 8.280 nan 0.000 0.485 192 T N 0.409 115.083 114.554 0.199 0.000 2.912 192 T HA 0.608 4.959 4.350 0.002 0.000 0.288 192 T C -1.064 173.589 174.700 -0.077 0.000 1.030 192 T CA -0.753 61.385 62.100 0.063 0.000 1.020 192 T CB 1.658 70.522 68.868 -0.008 0.000 1.056 192 T HN 0.720 nan 8.240 nan 0.000 0.480 193 c N 3.020 121.457 118.600 -0.272 0.000 2.432 193 c HA 0.599 5.170 4.570 0.002 0.000 0.334 193 c C -0.664 173.195 174.090 -0.385 0.000 1.155 193 c CA -0.368 55.586 56.329 -0.625 0.000 1.335 193 c CB -0.019 41.988 42.510 -0.839 0.000 1.964 193 c HN 1.023 nan 8.230 nan 0.000 0.444 194 E N 3.814 123.801 120.200 -0.354 0.000 2.129 194 E HA 0.546 4.897 4.350 0.002 0.000 0.268 194 E C -0.470 176.007 176.600 -0.205 0.000 0.900 194 E CA -0.163 56.108 56.400 -0.214 0.000 0.755 194 E CB 1.826 31.443 29.700 -0.138 0.000 1.117 194 E HN 0.817 nan 8.360 nan 0.000 0.410 195 A N 3.077 125.789 122.820 -0.180 0.000 2.260 195 A HA 0.426 4.747 4.320 0.002 0.000 0.308 195 A C -0.186 177.333 177.584 -0.108 0.000 1.254 195 A CA -0.457 51.475 52.037 -0.175 0.000 0.874 195 A CB 0.649 19.517 19.000 -0.220 0.000 1.153 195 A HN 0.448 nan 8.150 nan 0.000 0.527 196 T N 3.371 117.879 114.554 -0.076 0.000 2.788 196 T HA 0.426 4.777 4.350 0.002 0.000 0.296 196 T C -0.369 174.360 174.700 0.049 0.000 1.009 196 T CA -0.090 62.001 62.100 -0.015 0.000 0.949 196 T CB 0.164 69.025 68.868 -0.012 0.000 0.946 196 T HN 0.765 nan 8.240 nan 0.000 0.453 197 H N 1.512 120.543 119.070 -0.066 0.000 2.797 197 H HA 0.403 4.959 4.556 0.001 0.000 0.362 197 H C 1.019 176.344 175.328 -0.006 0.000 1.183 197 H CA -0.920 55.101 56.048 -0.045 0.000 1.197 197 H CB 1.893 31.620 29.762 -0.057 0.000 1.835 197 H HN 0.485 nan 8.280 nan 0.000 0.567 198 K N -0.067 119.993 120.400 -0.567 0.000 2.147 198 K HA -0.120 4.200 4.320 0.002 0.000 0.205 198 K C 1.726 178.162 176.600 -0.273 0.000 1.049 198 K CA 1.918 57.967 56.287 -0.397 0.000 0.936 198 K CB -0.093 32.150 32.500 -0.429 0.000 0.722 198 K HN 0.695 nan 8.250 nan 0.000 0.446 199 T N -1.790 112.577 114.554 -0.312 0.000 2.759 199 T HA -0.094 4.257 4.350 0.002 0.000 0.269 199 T C 1.207 175.906 174.700 -0.001 0.000 1.042 199 T CA 1.051 63.124 62.100 -0.046 0.000 1.140 199 T CB -0.054 68.898 68.868 0.139 0.000 0.864 199 T HN 0.073 nan 8.240 nan 0.000 0.455 200 S N -0.107 115.596 115.700 0.005 0.000 2.599 200 S HA 0.505 4.976 4.470 0.002 0.000 0.287 200 S C 1.105 175.703 174.600 -0.002 0.000 1.105 200 S CA -0.164 58.042 58.200 0.010 0.000 0.899 200 S CB 1.874 65.090 63.200 0.026 0.000 1.100 200 S HN 0.426 nan 8.310 nan 0.000 0.482 201 T N 0.175 114.727 114.554 -0.003 0.000 2.978 201 T HA 0.137 4.488 4.350 0.002 0.000 0.262 201 T C 0.873 175.570 174.700 -0.005 0.000 1.063 201 T CA 0.663 62.760 62.100 -0.006 0.000 1.140 201 T CB -0.499 68.366 68.868 -0.005 0.000 0.886 201 T HN 0.733 nan 8.240 nan 0.000 0.470 202 S N 2.985 118.683 115.700 -0.003 0.000 2.442 202 S HA 0.566 5.037 4.470 0.002 0.000 0.297 202 S C -2.785 171.810 174.600 -0.009 0.000 1.131 202 S CA -1.634 56.562 58.200 -0.007 0.000 1.092 202 S CB 1.016 64.212 63.200 -0.007 0.000 0.998 202 S HN 0.158 nan 8.310 nan 0.000 0.478 203 P HA 0.186 nan 4.420 nan 0.000 0.268 203 P C -0.563 176.715 177.300 -0.037 0.000 1.208 203 P CA -0.299 62.784 63.100 -0.029 0.000 0.777 203 P CB 0.372 32.047 31.700 -0.041 0.000 0.875 204 I N 2.200 122.740 120.570 -0.050 0.000 2.322 204 I HA 0.067 4.238 4.170 0.002 0.000 0.292 204 I C 0.662 176.732 176.117 -0.078 0.000 1.060 204 I CA -0.767 60.501 61.300 -0.055 0.000 1.309 204 I CB 0.716 38.683 38.000 -0.055 0.000 1.415 204 I HN 0.102 nan 8.210 nan 0.000 0.492 205 V N 4.436 124.311 119.914 -0.065 0.000 2.432 205 V HA 0.520 4.641 4.120 0.002 0.000 0.275 205 V C -0.070 175.982 176.094 -0.070 0.000 1.043 205 V CA -0.533 61.723 62.300 -0.074 0.000 0.925 205 V CB 1.015 32.806 31.823 -0.053 0.000 0.985 205 V HN 0.561 nan 8.190 nan 0.000 0.466 206 K N 3.618 123.963 120.400 -0.092 0.000 2.507 206 K HA 0.676 4.997 4.320 0.002 0.000 0.252 206 K C -0.651 175.930 176.600 -0.033 0.000 0.943 206 K CA -0.091 56.154 56.287 -0.070 0.000 0.808 206 K CB 2.348 34.788 32.500 -0.100 0.000 1.142 206 K HN 1.120 nan 8.250 nan 0.000 0.426 207 S N 1.751 117.474 115.700 0.038 0.000 2.638 207 S HA 0.833 5.304 4.470 0.002 0.000 0.274 207 S C -0.844 173.904 174.600 0.247 0.000 1.157 207 S CA -0.919 57.359 58.200 0.131 0.000 0.826 207 S CB 1.580 64.808 63.200 0.046 0.000 1.139 207 S HN 0.490 nan 8.310 nan 0.000 0.474 208 F N -0.805 119.188 119.950 0.071 0.000 2.631 208 F HA 0.762 5.289 4.527 0.001 0.000 0.308 208 F C -1.646 174.222 175.800 0.113 0.000 1.097 208 F CA -0.989 57.055 58.000 0.074 0.000 0.952 208 F CB 1.297 40.339 39.000 0.070 0.000 1.307 208 F HN 0.506 nan 8.300 nan 0.000 0.450 209 N N 2.291 120.980 118.700 -0.018 0.000 2.372 209 N HA 0.379 5.120 4.740 0.002 0.000 0.291 209 N C 0.291 175.810 175.510 0.015 0.000 1.024 209 N CA -0.746 52.234 53.050 -0.117 0.000 0.873 209 N CB 2.386 40.847 38.487 -0.044 0.000 1.206 209 N HN 0.744 nan 8.380 nan 0.000 0.486 210 R N 0.853 121.328 120.500 -0.043 0.000 2.096 210 R HA 0.001 4.342 4.340 0.002 0.000 0.235 210 R C 1.023 177.361 176.300 0.064 0.000 1.127 210 R CA 1.202 57.350 56.100 0.079 0.000 0.968 210 R CB -0.045 30.257 30.300 0.004 0.000 0.861 210 R HN 0.675 nan 8.270 nan 0.000 0.440 211 A N 0.000 122.828 122.820 0.013 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.045 52.037 0.013 0.000 0.836 211 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486