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 3qhf_1_L DATA FIRST_RESID 2 DATA SEQUENCE PVLTQPPSXA SGTPGQRVTI ScSGSNIGSN TVSWYQQVPG TAPKLLIYGN DATA SEQUENCE NERPSGVPDR FSGSKSATSA SLAISGLQSE DEADYYcAAW DDSFWVFGGG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP TE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.366 177.300 0.110 0.000 1.155 2 P CA 0.000 63.136 63.100 0.060 0.000 0.800 2 P CB 0.000 31.761 31.700 0.101 0.000 0.726 3 V N 1.477 121.457 119.914 0.110 0.000 2.808 3 V HA 0.363 4.521 4.120 0.063 0.000 0.308 3 V C 0.206 176.368 176.094 0.114 0.000 1.099 3 V CA -0.791 61.589 62.300 0.133 0.000 0.920 3 V CB 2.220 34.115 31.823 0.121 0.000 1.014 3 V HN 0.489 nan 8.190 nan 0.000 0.425 4 L N 2.531 123.826 121.223 0.120 0.000 2.397 4 L HA 0.384 4.762 4.340 0.063 0.000 0.271 4 L C 0.531 177.458 176.870 0.095 0.000 1.148 4 L CA 0.068 54.958 54.840 0.083 0.000 0.825 4 L CB 0.818 42.905 42.059 0.048 0.000 1.117 4 L HN 0.630 nan 8.230 nan 0.000 0.456 5 T N 3.068 117.670 114.554 0.080 0.000 2.749 5 T HA 0.322 4.710 4.350 0.063 0.000 0.295 5 T C -0.172 174.588 174.700 0.099 0.000 0.936 5 T CA -0.457 61.694 62.100 0.085 0.000 1.060 5 T CB 0.685 69.595 68.868 0.069 0.000 0.904 5 T HN 0.491 nan 8.240 nan 0.000 0.500 6 Q N 3.103 122.969 119.800 0.110 0.000 2.387 6 Q HA 0.440 4.817 4.340 0.063 0.000 0.273 6 Q C -2.447 173.613 176.000 0.100 0.000 1.089 6 Q CA -2.418 53.462 55.803 0.128 0.000 0.824 6 Q CB 1.918 30.747 28.738 0.152 0.000 1.367 6 Q HN 0.398 nan 8.270 nan 0.000 0.443 7 P HA 0.090 nan 4.420 nan 0.000 0.271 7 P C -2.351 174.990 177.300 0.068 0.000 1.218 7 P CA -1.260 61.883 63.100 0.072 0.000 0.780 7 P CB 0.646 32.383 31.700 0.062 0.000 0.901 8 P HA -0.087 nan 4.420 nan 0.000 0.220 8 P C 0.503 177.837 177.300 0.056 0.000 1.148 8 P CA 1.381 64.515 63.100 0.055 0.000 0.803 8 P CB 0.131 31.862 31.700 0.052 0.000 0.782 12 S N -0.245 115.463 115.700 0.013 0.000 2.550 12 S HA 0.968 5.476 4.470 0.063 0.000 0.270 12 S C -0.259 174.341 174.600 0.000 0.000 1.145 12 S CA -0.065 58.148 58.200 0.021 0.000 0.852 12 S CB 1.386 64.607 63.200 0.035 0.000 1.119 12 S HN 2.592 nan 8.310 nan 0.000 0.465 13 G N 0.482 109.283 108.800 0.002 0.000 2.608 13 G HA2 0.685 4.683 3.960 0.063 0.000 0.291 13 G HA3 0.685 4.683 3.960 0.063 0.000 0.291 13 G C -0.747 174.152 174.900 -0.002 0.000 1.425 13 G CA -0.083 45.010 45.100 -0.011 0.000 0.787 13 G HN 1.324 nan 8.290 nan 0.000 0.484 14 T N -0.855 113.693 114.554 -0.009 0.000 2.928 14 T HA 0.703 5.091 4.350 0.063 0.000 0.284 14 T C -2.732 171.956 174.700 -0.019 0.000 1.008 14 T CA -1.785 60.312 62.100 -0.005 0.000 1.057 14 T CB 1.776 70.642 68.868 -0.003 0.000 1.018 14 T HN 0.254 nan 8.240 nan 0.000 0.493 15 P HA 0.185 nan 4.420 nan 0.000 0.263 15 P C 1.214 178.493 177.300 -0.035 0.000 1.168 15 P CA 1.607 64.690 63.100 -0.028 0.000 0.759 15 P CB 0.005 31.692 31.700 -0.023 0.000 0.782 16 G N 1.560 110.331 108.800 -0.048 0.000 2.299 16 G HA2 -0.240 3.757 3.960 0.063 0.000 0.237 16 G HA3 -0.240 3.757 3.960 0.063 0.000 0.237 16 G C 0.252 175.115 174.900 -0.061 0.000 1.027 16 G CA -0.316 44.753 45.100 -0.052 0.000 0.619 16 G HN 0.573 nan 8.290 nan 0.000 0.513 17 Q N 0.261 120.026 119.800 -0.059 0.000 2.443 17 Q HA 0.411 4.788 4.340 0.063 0.000 0.232 17 Q C 0.533 176.479 176.000 -0.089 0.000 1.026 17 Q CA -0.177 55.588 55.803 -0.063 0.000 0.924 17 Q CB 0.781 29.489 28.738 -0.050 0.000 1.256 17 Q HN 0.458 nan 8.270 nan 0.000 0.519 18 R N 0.970 121.416 120.500 -0.089 0.000 2.255 18 R HA 0.404 4.782 4.340 0.063 0.000 0.326 18 R C -1.436 174.797 176.300 -0.111 0.000 0.986 18 R CA -0.289 55.742 56.100 -0.114 0.000 0.847 18 R CB 0.711 30.950 30.300 -0.102 0.000 1.111 18 R HN 0.341 nan 8.270 nan 0.000 0.452 19 V N 3.730 123.559 119.914 -0.142 0.000 2.555 19 V HA 0.424 4.581 4.120 0.063 0.000 0.302 19 V C 0.047 176.043 176.094 -0.164 0.000 1.038 19 V CA -0.748 61.473 62.300 -0.132 0.000 0.887 19 V CB 1.896 33.640 31.823 -0.132 0.000 0.991 19 V HN 0.969 nan 8.190 nan 0.000 0.434 20 T N 2.149 116.625 114.554 -0.130 0.000 2.885 20 T HA 0.837 5.224 4.350 0.063 0.000 0.285 20 T C -0.760 173.867 174.700 -0.122 0.000 1.019 20 T CA -0.604 61.410 62.100 -0.144 0.000 1.010 20 T CB 1.699 70.510 68.868 -0.096 0.000 1.022 20 T HN 0.382 nan 8.240 nan 0.000 0.466 21 I N 2.743 123.219 120.570 -0.157 0.000 2.447 21 I HA 0.379 4.586 4.170 0.063 0.000 0.287 21 I C 0.441 176.592 176.117 0.057 0.000 1.023 21 I CA -0.818 60.444 61.300 -0.064 0.000 1.083 21 I CB 2.235 40.165 38.000 -0.116 0.000 1.245 21 I HN 0.945 nan 8.210 nan 0.000 0.434 22 S N 4.559 120.341 115.700 0.137 0.000 2.693 22 S HA 0.659 5.167 4.470 0.063 0.000 0.276 22 S C -0.545 174.235 174.600 0.300 0.000 1.192 22 S CA -0.617 57.706 58.200 0.205 0.000 0.994 22 S CB 2.065 65.338 63.200 0.121 0.000 1.012 22 S HN 0.763 nan 8.310 nan 0.000 0.550 23 c N 1.862 120.620 118.600 0.264 0.000 2.705 23 c HA 0.709 5.317 4.570 0.063 0.000 0.369 23 c C -0.655 173.500 174.090 0.108 0.000 1.069 23 c CA -0.243 56.193 56.329 0.179 0.000 1.260 23 c CB 0.197 42.779 42.510 0.119 0.000 1.764 23 c HN 0.922 nan 8.230 nan 0.000 0.469 24 S N 3.323 119.070 115.700 0.079 0.000 2.501 24 S HA 0.949 5.456 4.470 0.063 0.000 0.301 24 S C 0.395 175.019 174.600 0.039 0.000 1.096 24 S CA 0.069 58.304 58.200 0.057 0.000 1.063 24 S CB 1.846 65.080 63.200 0.056 0.000 1.042 24 S HN 1.198 nan 8.310 nan 0.000 0.494 25 G N 0.863 109.678 108.800 0.024 0.000 3.137 25 G HA2 0.598 4.596 3.960 0.063 0.000 0.196 25 G HA3 0.598 4.596 3.960 0.063 0.000 0.196 25 G C 0.345 175.248 174.900 0.005 0.000 1.135 25 G CA 0.217 45.324 45.100 0.011 0.000 0.803 25 G HN 0.786 nan 8.290 nan 0.000 0.619 26 S N -1.293 114.399 115.700 -0.013 0.000 3.624 26 S HA 0.150 4.658 4.470 0.063 0.000 0.244 26 S C 1.337 175.919 174.600 -0.032 0.000 1.115 26 S CA 1.505 59.696 58.200 -0.015 0.000 0.820 26 S CB -0.151 63.041 63.200 -0.013 0.000 0.964 26 S HN 1.562 nan 8.310 nan 0.000 0.508 27 N N 2.985 121.575 118.700 -0.184 0.000 2.741 27 N HA -0.347 4.431 4.740 0.063 0.000 0.171 27 N C 0.915 176.353 175.510 -0.120 0.000 0.354 27 N CA 2.065 54.986 53.050 -0.214 0.000 1.736 27 N CB -2.042 36.304 38.487 -0.235 0.000 1.330 27 N HN 0.470 nan 8.380 nan 0.000 0.399 28 I N 0.746 121.268 120.570 -0.080 0.000 2.335 28 I HA -0.136 4.072 4.170 0.063 0.000 0.251 28 I C 2.655 178.757 176.117 -0.026 0.000 1.129 28 I CA 1.743 63.019 61.300 -0.041 0.000 1.402 28 I CB -0.995 36.993 38.000 -0.020 0.000 1.069 28 I HN 0.671 nan 8.210 nan 0.000 0.424 29 G N -0.341 108.439 108.800 -0.032 0.000 2.448 29 G HA2 -0.168 3.829 3.960 0.063 0.000 0.219 29 G HA3 -0.168 3.829 3.960 0.063 0.000 0.219 29 G C 1.599 176.486 174.900 -0.022 0.000 1.127 29 G CA 1.011 46.099 45.100 -0.021 0.000 0.766 29 G HN 0.425 nan 8.290 nan 0.000 0.552 30 S N -0.514 115.165 115.700 -0.035 0.000 2.559 30 S HA 0.233 4.740 4.470 0.063 0.000 0.226 30 S C 0.361 174.951 174.600 -0.017 0.000 1.030 30 S CA -0.487 57.697 58.200 -0.027 0.000 0.956 30 S CB 0.531 63.707 63.200 -0.039 0.000 0.900 30 S HN 0.283 nan 8.310 nan 0.000 0.510 31 N N 0.936 119.623 118.700 -0.022 0.000 2.405 31 N HA 0.352 5.129 4.740 0.063 0.000 0.285 31 N C -1.133 174.379 175.510 0.005 0.000 1.262 31 N CA -0.270 52.774 53.050 -0.009 0.000 0.773 31 N CB 1.500 39.977 38.487 -0.017 0.000 1.490 31 N HN -0.090 nan 8.380 nan 0.000 0.486 32 T N 0.542 115.113 114.554 0.028 0.000 2.913 32 T HA 0.268 4.656 4.350 0.063 0.000 0.297 32 T C 0.291 175.031 174.700 0.066 0.000 1.029 32 T CA -0.235 61.897 62.100 0.054 0.000 1.104 32 T CB 0.759 69.675 68.868 0.080 0.000 0.964 32 T HN 0.077 nan 8.240 nan 0.000 0.532 33 V N 3.110 123.057 119.914 0.055 0.000 2.427 33 V HA 0.461 4.619 4.120 0.063 0.000 0.286 33 V C 0.175 176.270 176.094 0.001 0.000 1.034 33 V CA -0.517 61.779 62.300 -0.007 0.000 0.893 33 V CB 1.779 33.568 31.823 -0.056 0.000 0.982 33 V HN 0.967 nan 8.190 nan 0.000 0.452 34 S N 2.864 118.533 115.700 -0.051 0.000 2.607 34 S HA 0.711 5.219 4.470 0.063 0.000 0.303 34 S C -1.342 173.061 174.600 -0.328 0.000 1.086 34 S CA -0.569 57.591 58.200 -0.068 0.000 0.995 34 S CB 1.529 64.745 63.200 0.027 0.000 1.084 34 S HN 0.635 nan 8.310 nan 0.000 0.507 35 W N 0.792 121.913 121.300 -0.298 0.000 2.844 35 W HA 0.656 5.352 4.660 0.060 0.000 0.340 35 W C -1.385 174.768 176.519 -0.609 0.000 1.093 35 W CA -0.526 56.708 57.345 -0.186 0.000 1.212 35 W CB 1.013 30.478 29.460 0.008 0.000 1.422 35 W HN 0.554 nan 8.180 nan 0.000 0.515 36 Y N 0.932 121.510 120.300 0.464 0.000 2.477 36 Y HA 0.357 4.942 4.550 0.057 0.000 0.347 36 Y C -0.216 175.837 175.900 0.254 0.000 0.981 36 Y CA -1.353 56.927 58.100 0.301 0.000 1.033 36 Y CB 2.196 40.821 38.460 0.274 0.000 1.245 36 Y HN 0.287 nan 8.280 nan 0.000 0.455 37 Q N 2.820 122.718 119.800 0.163 0.000 2.316 37 Q HA 0.401 4.779 4.340 0.063 0.000 0.264 37 Q C -1.454 174.507 176.000 -0.065 0.000 0.987 37 Q CA -0.848 54.849 55.803 -0.176 0.000 0.852 37 Q CB 1.843 30.430 28.738 -0.252 0.000 1.287 37 Q HN 0.811 nan 8.270 nan 0.000 0.448 38 Q N 3.654 123.391 119.800 -0.105 0.000 2.337 38 Q HA 0.374 4.752 4.340 0.063 0.000 0.264 38 Q C -1.113 174.857 176.000 -0.050 0.000 1.007 38 Q CA -0.629 55.170 55.803 -0.006 0.000 0.727 38 Q CB 1.660 30.473 28.738 0.125 0.000 1.256 38 Q HN 0.643 nan 8.270 nan 0.000 0.467 39 V N 1.900 121.785 119.914 -0.049 0.000 2.732 39 V HA 0.576 4.733 4.120 0.063 0.000 0.297 39 V C -2.379 173.704 176.094 -0.018 0.000 1.060 39 V CA -2.010 60.267 62.300 -0.037 0.000 1.038 39 V CB 0.427 32.229 31.823 -0.034 0.000 1.003 39 V HN 0.673 nan 8.190 nan 0.000 0.481 40 P HA 0.220 nan 4.420 nan 0.000 0.261 40 P C 0.982 178.273 177.300 -0.014 0.000 1.173 40 P CA 1.974 65.069 63.100 -0.008 0.000 0.760 40 P CB 0.415 32.101 31.700 -0.023 0.000 0.783 41 G N 1.452 110.248 108.800 -0.007 0.000 2.157 41 G HA2 -0.183 3.815 3.960 0.063 0.000 0.248 41 G HA3 -0.183 3.815 3.960 0.063 0.000 0.248 41 G C 0.227 175.117 174.900 -0.016 0.000 0.979 41 G CA 0.290 45.384 45.100 -0.011 0.000 0.650 41 G HN 0.882 nan 8.290 nan 0.000 0.529 42 T N -2.545 111.999 114.554 -0.017 0.000 2.887 42 T HA 0.895 5.282 4.350 0.063 0.000 0.292 42 T C 0.301 174.985 174.700 -0.027 0.000 1.087 42 T CA 0.481 62.568 62.100 -0.022 0.000 1.009 42 T CB 1.968 70.824 68.868 -0.020 0.000 1.203 42 T HN 1.787 nan 8.240 nan 0.000 0.518 43 A N 1.702 124.502 122.820 -0.034 0.000 2.366 43 A HA 0.669 5.026 4.320 0.063 0.000 0.249 43 A C -2.354 175.213 177.584 -0.029 0.000 1.084 43 A CA -1.289 50.720 52.037 -0.048 0.000 0.794 43 A CB -1.020 17.948 19.000 -0.053 0.000 1.034 43 A HN 0.744 nan 8.150 nan 0.000 0.491 44 P HA 0.276 nan 4.420 nan 0.000 0.269 44 P C -0.865 176.477 177.300 0.070 0.000 1.215 44 P CA -0.008 63.109 63.100 0.029 0.000 0.780 44 P CB 0.439 32.129 31.700 -0.017 0.000 0.898 45 K N 1.568 122.044 120.400 0.127 0.000 2.371 45 K HA 0.556 4.914 4.320 0.063 0.000 0.251 45 K C -1.014 175.704 176.600 0.197 0.000 0.934 45 K CA -1.209 55.151 56.287 0.121 0.000 0.798 45 K CB 1.177 33.697 32.500 0.034 0.000 1.204 45 K HN 0.146 nan 8.250 nan 0.000 0.427 46 L N 3.611 124.943 121.223 0.181 0.000 2.462 46 L HA 0.085 4.463 4.340 0.063 0.000 0.272 46 L C 0.052 176.888 176.870 -0.058 0.000 1.166 46 L CA 0.116 54.965 54.840 0.016 0.000 0.880 46 L CB 0.693 42.776 42.059 0.040 0.000 1.142 46 L HN 0.979 nan 8.230 nan 0.000 0.473 47 L N 5.586 126.732 121.223 -0.127 0.000 2.515 47 L HA 0.459 4.836 4.340 0.063 0.000 0.202 47 L C -0.071 176.796 176.870 -0.006 0.000 1.056 47 L CA 0.603 55.388 54.840 -0.093 0.000 0.847 47 L CB 0.400 42.414 42.059 -0.074 0.000 1.131 47 L HN 0.485 nan 8.230 nan 0.000 0.484 48 I N 0.077 120.677 120.570 0.051 0.000 2.619 48 I HA 0.306 4.513 4.170 0.063 0.000 0.292 48 I C -1.168 175.052 176.117 0.171 0.000 1.100 48 I CA -0.631 60.745 61.300 0.126 0.000 1.043 48 I CB 1.615 39.739 38.000 0.207 0.000 1.239 48 I HN 0.140 nan 8.210 nan 0.000 0.420 49 Y N 3.144 123.461 120.300 0.028 0.000 2.638 49 Y HA 0.852 5.438 4.550 0.060 0.000 0.339 49 Y C 0.580 176.514 175.900 0.055 0.000 1.084 49 Y CA -0.368 57.752 58.100 0.033 0.000 1.068 49 Y CB 0.705 39.175 38.460 0.016 0.000 1.294 49 Y HN 0.853 nan 8.280 nan 0.000 0.480 50 G N 1.637 110.480 108.800 0.072 0.000 2.614 50 G HA2 -0.419 3.579 3.960 0.063 0.000 0.303 50 G HA3 -0.419 3.579 3.960 0.063 0.000 0.303 50 G C -0.134 174.712 174.900 -0.090 0.000 1.270 50 G CA 0.558 45.643 45.100 -0.026 0.000 0.988 50 G HN 1.111 nan 8.290 nan 0.000 0.551 51 N N 2.272 120.895 118.700 -0.128 0.000 3.178 51 N HA 0.094 4.872 4.740 0.063 0.000 0.300 51 N C 0.913 176.358 175.510 -0.110 0.000 1.242 51 N CA 0.833 53.833 53.050 -0.083 0.000 1.192 51 N CB -1.193 37.259 38.487 -0.058 0.000 1.463 51 N HN 0.794 nan 8.380 nan 0.000 0.539 52 N N 0.835 119.481 118.700 -0.092 0.000 2.725 52 N HA -0.231 4.547 4.740 0.063 0.000 0.251 52 N C -1.226 174.193 175.510 -0.151 0.000 1.031 52 N CA 0.791 53.795 53.050 -0.076 0.000 0.720 52 N CB -1.029 37.436 38.487 -0.036 0.000 0.930 52 N HN 0.626 nan 8.380 nan 0.000 0.543 53 E N 0.228 120.227 120.200 -0.335 0.000 2.214 53 E HA 0.451 4.839 4.350 0.063 0.000 0.274 53 E C -0.132 176.285 176.600 -0.304 0.000 0.977 53 E CA -0.650 55.472 56.400 -0.463 0.000 0.827 53 E CB 1.135 30.247 29.700 -0.981 0.000 1.130 53 E HN 0.197 nan 8.360 nan 0.000 0.394 54 R N 2.466 122.930 120.500 -0.060 0.000 2.480 54 R HA 0.347 4.725 4.340 0.063 0.000 0.306 54 R C -2.459 173.962 176.300 0.201 0.000 0.958 54 R CA -1.964 54.190 56.100 0.091 0.000 0.861 54 R CB 1.311 31.647 30.300 0.059 0.000 1.171 54 R HN 0.315 nan 8.270 nan 0.000 0.445 55 P HA -0.062 nan 4.420 nan 0.000 0.269 55 P C -0.359 176.991 177.300 0.082 0.000 1.217 55 P CA -0.219 62.968 63.100 0.144 0.000 0.783 55 P CB 0.636 32.374 31.700 0.063 0.000 0.898 56 S N 0.584 116.319 115.700 0.058 0.000 2.546 56 S HA 0.337 4.845 4.470 0.063 0.000 0.290 56 S C 1.406 176.023 174.600 0.028 0.000 1.290 56 S CA 1.096 59.321 58.200 0.041 0.000 1.069 56 S CB -1.262 61.956 63.200 0.029 0.000 0.846 56 S HN 0.854 nan 8.310 nan 0.000 0.495 57 G N 2.963 111.782 108.800 0.030 0.000 2.232 57 G HA2 -0.217 3.781 3.960 0.063 0.000 0.226 57 G HA3 -0.217 3.781 3.960 0.063 0.000 0.226 57 G C -0.019 174.897 174.900 0.027 0.000 0.996 57 G CA -0.041 45.074 45.100 0.025 0.000 0.626 57 G HN 1.022 nan 8.290 nan 0.000 0.509 58 V N 4.223 124.151 119.914 0.024 0.000 2.385 58 V HA 0.466 4.624 4.120 0.063 0.000 0.269 58 V C -1.231 174.926 176.094 0.106 0.000 1.043 58 V CA -1.319 60.990 62.300 0.014 0.000 0.906 58 V CB 1.224 33.016 31.823 -0.052 0.000 0.995 58 V HN 0.277 nan 8.190 nan 0.000 0.467 59 P HA 0.169 nan 4.420 nan 0.000 0.272 59 P C -0.104 177.330 177.300 0.223 0.000 1.223 59 P CA -0.259 62.961 63.100 0.200 0.000 0.784 59 P CB 1.004 32.830 31.700 0.210 0.000 0.923 60 D N 0.804 121.270 120.400 0.110 0.000 2.363 60 D HA -0.053 4.625 4.640 0.063 0.000 0.226 60 D C 1.752 178.069 176.300 0.028 0.000 1.020 60 D CA 0.470 54.513 54.000 0.072 0.000 0.892 60 D CB -0.113 40.706 40.800 0.032 0.000 0.900 60 D HN 0.498 nan 8.370 nan 0.000 0.531 61 R N -0.232 120.263 120.500 -0.009 0.000 2.276 61 R HA 0.021 4.399 4.340 0.063 0.000 0.203 61 R C 0.083 176.216 176.300 -0.278 0.000 1.017 61 R CA 0.099 56.107 56.100 -0.154 0.000 1.010 61 R CB -0.393 29.772 30.300 -0.225 0.000 0.900 61 R HN -0.021 nan 8.270 nan 0.000 0.469 62 F N 2.550 122.461 119.950 -0.065 0.000 2.424 62 F HA 0.241 4.790 4.527 0.036 0.000 0.356 62 F C 0.407 176.144 175.800 -0.106 0.000 1.110 62 F CA -0.283 57.657 58.000 -0.100 0.000 1.161 62 F CB 1.470 40.435 39.000 -0.058 0.000 1.115 62 F HN 0.047 nan 8.300 nan 0.000 0.507 63 S N 1.637 117.331 115.700 -0.009 0.000 2.546 63 S HA 0.893 5.401 4.470 0.063 0.000 0.274 63 S C -0.572 173.967 174.600 -0.101 0.000 1.121 63 S CA -0.916 57.261 58.200 -0.037 0.000 0.887 63 S CB 1.714 64.886 63.200 -0.047 0.000 1.094 63 S HN 0.833 nan 8.310 nan 0.000 0.474 64 G N 0.725 109.495 108.800 -0.051 0.000 2.420 64 G HA2 0.700 4.697 3.960 0.063 0.000 0.331 64 G HA3 0.700 4.697 3.960 0.063 0.000 0.331 64 G C -0.543 174.383 174.900 0.042 0.000 1.168 64 G CA -0.632 44.458 45.100 -0.016 0.000 0.936 64 G HN 1.383 nan 8.290 nan 0.000 0.479 65 S N 0.129 115.877 115.700 0.080 0.000 2.661 65 S HA 0.853 5.360 4.470 0.063 0.000 0.285 65 S C -0.910 173.761 174.600 0.119 0.000 1.138 65 S CA -0.965 57.278 58.200 0.072 0.000 0.855 65 S CB 2.692 65.910 63.200 0.031 0.000 1.136 65 S HN 0.753 nan 8.310 nan 0.000 0.484 66 K N -0.059 120.391 120.400 0.083 0.000 2.557 66 K HA 0.579 4.937 4.320 0.063 0.000 0.261 66 K C -2.020 174.611 176.600 0.053 0.000 0.932 66 K CA -0.270 56.067 56.287 0.084 0.000 0.829 66 K CB 2.054 34.603 32.500 0.083 0.000 1.358 66 K HN 0.838 nan 8.250 nan 0.000 0.430 67 S N 2.578 118.307 115.700 0.048 0.000 2.649 67 S HA 0.647 5.154 4.470 0.063 0.000 0.274 67 S C -0.163 174.454 174.600 0.029 0.000 1.176 67 S CA 0.525 58.745 58.200 0.033 0.000 0.988 67 S CB 1.207 64.425 63.200 0.029 0.000 1.071 67 S HN 1.249 nan 8.310 nan 0.000 0.478 68 A N 3.577 126.409 122.820 0.020 0.000 5.236 68 A HA -0.263 4.095 4.320 0.063 0.000 0.326 68 A C 1.337 178.930 177.584 0.015 0.000 1.825 68 A CA 2.401 54.446 52.037 0.015 0.000 0.710 68 A CB -2.604 16.404 19.000 0.015 0.000 1.383 68 A HN 2.151 nan 8.150 nan 0.000 0.386 69 T N -1.605 112.959 114.554 0.017 0.000 3.176 69 T HA 0.557 4.944 4.350 0.063 0.000 0.263 69 T C 0.267 174.983 174.700 0.027 0.000 1.021 69 T CA 1.111 63.219 62.100 0.014 0.000 0.905 69 T CB -0.830 68.043 68.868 0.008 0.000 1.057 69 T HN 2.115 nan 8.240 nan 0.000 0.558 70 S N 0.070 115.795 115.700 0.042 0.000 2.570 70 S HA 0.914 5.422 4.470 0.063 0.000 0.286 70 S C -0.635 174.020 174.600 0.093 0.000 1.099 70 S CA -0.833 57.406 58.200 0.065 0.000 0.913 70 S CB 1.982 65.223 63.200 0.067 0.000 1.085 70 S HN 0.663 nan 8.310 nan 0.000 0.480 71 A N 0.706 123.613 122.820 0.145 0.000 2.485 71 A HA 0.954 5.311 4.320 0.063 0.000 0.292 71 A C -0.433 177.356 177.584 0.342 0.000 1.147 71 A CA -0.848 51.329 52.037 0.233 0.000 0.750 71 A CB 1.703 20.855 19.000 0.254 0.000 1.331 71 A HN 1.327 nan 8.150 nan 0.000 0.419 72 S N -0.724 115.192 115.700 0.360 0.000 2.536 72 S HA 0.585 5.092 4.470 0.063 0.000 0.271 72 S C -2.002 172.528 174.600 -0.117 0.000 1.134 72 S CA -0.412 57.900 58.200 0.187 0.000 0.897 72 S CB 1.234 64.466 63.200 0.055 0.000 1.094 72 S HN 1.435 nan 8.310 nan 0.000 0.473 73 L N 4.390 125.241 121.223 -0.620 0.000 2.287 73 L HA 0.893 5.271 4.340 0.063 0.000 0.287 73 L C -0.255 176.319 176.870 -0.492 0.000 1.022 73 L CA -0.131 54.151 54.840 -0.929 0.000 0.814 73 L CB 1.021 42.044 42.059 -1.726 0.000 1.217 73 L HN 0.774 nan 8.230 nan 0.000 0.420 74 A N 6.582 129.198 122.820 -0.340 0.000 2.288 74 A HA 0.730 5.088 4.320 0.063 0.000 0.320 74 A C -0.614 176.799 177.584 -0.285 0.000 1.217 74 A CA -0.418 51.465 52.037 -0.256 0.000 0.840 74 A CB 0.262 19.158 19.000 -0.174 0.000 1.179 74 A HN 0.699 nan 8.150 nan 0.000 0.504 75 I N 2.831 123.205 120.570 -0.326 0.000 2.359 75 I HA 0.205 4.413 4.170 0.063 0.000 0.284 75 I C 0.261 176.170 176.117 -0.346 0.000 1.018 75 I CA -0.018 61.013 61.300 -0.450 0.000 1.173 75 I CB 1.476 39.166 38.000 -0.517 0.000 1.326 75 I HN 0.535 nan 8.210 nan 0.000 0.462 76 S N 3.537 119.046 115.700 -0.317 0.000 2.652 76 S HA 0.475 4.983 4.470 0.063 0.000 0.270 76 S C 0.957 175.423 174.600 -0.223 0.000 1.243 76 S CA 0.028 58.096 58.200 -0.219 0.000 0.999 76 S CB 1.395 64.497 63.200 -0.164 0.000 0.973 76 S HN 1.019 nan 8.310 nan 0.000 0.544 77 G N 0.825 109.534 108.800 -0.152 0.000 2.366 77 G HA2 -0.232 3.766 3.960 0.063 0.000 0.299 77 G HA3 -0.232 3.766 3.960 0.063 0.000 0.299 77 G C -0.131 174.687 174.900 -0.137 0.000 1.020 77 G CA -0.124 44.901 45.100 -0.124 0.000 1.026 77 G HN 0.593 nan 8.290 nan 0.000 0.512 78 L N -0.260 120.881 121.223 -0.136 0.000 2.615 78 L HA 0.262 4.640 4.340 0.063 0.000 0.284 78 L C 0.665 177.490 176.870 -0.075 0.000 1.237 78 L CA 1.073 55.839 54.840 -0.122 0.000 0.905 78 L CB 0.376 42.378 42.059 -0.094 0.000 1.149 78 L HN 0.582 nan 8.230 nan 0.000 0.499 79 Q N 1.829 121.597 119.800 -0.055 0.000 2.458 79 Q HA 0.336 4.713 4.340 0.063 0.000 0.282 79 Q C 0.929 176.932 176.000 0.004 0.000 1.106 79 Q CA -0.030 55.761 55.803 -0.021 0.000 0.814 79 Q CB 1.797 30.530 28.738 -0.009 0.000 1.425 79 Q HN 0.759 nan 8.270 nan 0.000 0.437 80 S N 0.056 115.755 115.700 -0.001 0.000 2.399 80 S HA -0.173 4.334 4.470 0.063 0.000 0.231 80 S C 1.246 175.860 174.600 0.023 0.000 1.022 80 S CA 1.453 59.652 58.200 -0.002 0.000 0.983 80 S CB -0.179 62.999 63.200 -0.037 0.000 0.803 80 S HN 0.730 nan 8.310 nan 0.000 0.480 81 E N 1.436 121.657 120.200 0.035 0.000 2.472 81 E HA -0.101 4.286 4.350 0.063 0.000 0.200 81 E C 0.315 176.983 176.600 0.114 0.000 1.046 81 E CA 0.745 57.178 56.400 0.055 0.000 0.871 81 E CB -0.478 29.253 29.700 0.053 0.000 0.806 81 E HN 0.500 nan 8.360 nan 0.000 0.533 82 D N 1.595 122.082 120.400 0.145 0.000 2.355 82 D HA 0.005 4.682 4.640 0.063 0.000 0.218 82 D C 0.006 176.478 176.300 0.286 0.000 1.004 82 D CA 0.263 54.421 54.000 0.263 0.000 0.880 82 D CB 0.022 40.940 40.800 0.198 0.000 0.911 82 D HN 0.324 nan 8.370 nan 0.000 0.528 83 E N 0.664 120.967 120.200 0.172 0.000 2.415 83 E HA 0.349 4.737 4.350 0.063 0.000 0.260 83 E C -0.129 176.547 176.600 0.127 0.000 1.016 83 E CA 0.093 56.590 56.400 0.162 0.000 0.924 83 E CB 0.885 30.647 29.700 0.104 0.000 0.961 83 E HN 0.094 nan 8.360 nan 0.000 0.459 84 A N 3.868 126.774 122.820 0.144 0.000 2.456 84 A HA 0.282 4.640 4.320 0.063 0.000 0.294 84 A C -1.697 175.874 177.584 -0.021 0.000 1.057 84 A CA -0.969 51.053 52.037 -0.025 0.000 0.623 84 A CB 1.081 19.936 19.000 -0.241 0.000 1.338 84 A HN 0.478 nan 8.150 nan 0.000 0.464 85 D N 0.284 120.621 120.400 -0.104 0.000 2.177 85 D HA 0.604 5.282 4.640 0.063 0.000 0.247 85 D C -1.382 174.781 176.300 -0.228 0.000 1.063 85 D CA 0.797 54.752 54.000 -0.074 0.000 0.867 85 D CB 0.797 41.581 40.800 -0.027 0.000 1.168 85 D HN 0.340 nan 8.370 nan 0.000 0.445 86 Y N 1.129 121.411 120.300 -0.030 0.000 2.393 86 Y HA 0.399 4.966 4.550 0.027 0.000 0.341 86 Y C -0.514 175.413 175.900 0.045 0.000 0.988 86 Y CA -0.769 57.417 58.100 0.144 0.000 1.078 86 Y CB 1.254 39.840 38.460 0.211 0.000 1.203 86 Y HN 0.258 nan 8.280 nan 0.000 0.453 87 Y N 1.580 122.210 120.300 0.549 0.000 2.446 87 Y HA 0.549 5.138 4.550 0.064 0.000 0.345 87 Y C 0.107 176.206 175.900 0.332 0.000 0.984 87 Y CA -1.309 57.056 58.100 0.442 0.000 1.058 87 Y CB 1.418 40.133 38.460 0.425 0.000 1.220 87 Y HN 0.756 nan 8.280 nan 0.000 0.455 88 c N 0.627 119.237 118.600 0.018 0.000 2.345 88 c HA 1.026 5.634 4.570 0.063 0.000 0.370 88 c C -0.005 173.956 174.090 -0.215 0.000 1.209 88 c CA -0.765 55.198 56.329 -0.610 0.000 2.133 88 c CB 0.583 42.317 42.510 -1.294 0.000 2.293 88 c HN 1.025 nan 8.230 nan 0.000 0.544 89 A N 0.471 123.118 122.820 -0.289 0.000 2.574 89 A HA 0.979 5.336 4.320 0.063 0.000 0.297 89 A C -0.729 176.852 177.584 -0.004 0.000 1.062 89 A CA 0.162 52.012 52.037 -0.311 0.000 0.686 89 A CB 1.155 19.657 19.000 -0.830 0.000 1.285 89 A HN 2.590 nan 8.150 nan 0.000 0.403 90 A N 1.048 123.920 122.820 0.088 0.000 2.574 90 A HA 0.675 5.033 4.320 0.063 0.000 0.297 90 A C -1.035 176.385 177.584 -0.274 0.000 1.062 90 A CA -0.369 51.685 52.037 0.029 0.000 0.686 90 A CB 0.835 19.793 19.000 -0.070 0.000 1.285 90 A HN 1.585 nan 8.150 nan 0.000 0.403 91 W N 2.473 123.203 121.300 -0.949 0.000 2.190 91 W HA 0.363 5.059 4.660 0.061 0.000 0.330 91 W C -1.309 174.779 176.519 -0.719 0.000 1.299 91 W CA 0.570 57.190 57.345 -1.208 0.000 1.215 91 W CB 0.942 29.678 29.460 -1.206 0.000 1.147 91 W HN 0.725 nan 8.180 nan 0.000 0.563 92 D N 3.832 123.340 120.400 -1.487 0.000 2.344 92 D HA 0.058 4.736 4.640 0.063 0.000 0.239 92 D C 0.373 175.804 176.300 -1.447 0.000 1.064 92 D CA -0.202 53.010 54.000 -1.313 0.000 0.829 92 D CB 1.333 41.102 40.800 -1.717 0.000 1.129 92 D HN 0.350 nan 8.370 nan 0.000 0.506 93 D N 1.291 121.253 120.400 -0.730 0.000 2.347 93 D HA -0.113 4.565 4.640 0.063 0.000 0.215 93 D C 1.761 177.874 176.300 -0.311 0.000 0.976 93 D CA 0.551 54.314 54.000 -0.394 0.000 0.884 93 D CB 0.317 41.040 40.800 -0.128 0.000 0.915 93 D HN 0.419 nan 8.370 nan 0.000 0.526 94 S N 0.330 115.819 115.700 -0.351 0.000 2.522 94 S HA 0.085 4.593 4.470 0.063 0.000 0.227 94 S C 0.609 175.234 174.600 0.041 0.000 0.986 94 S CA -0.272 57.866 58.200 -0.103 0.000 0.929 94 S CB -0.640 62.545 63.200 -0.025 0.000 0.769 94 S HN 0.333 nan 8.310 nan 0.000 0.529 95 F N -4.928 114.177 119.950 -1.410 0.000 2.184 95 F HA 0.080 4.644 4.527 0.061 0.000 0.318 95 F C -1.167 174.157 175.800 -0.793 0.000 1.046 95 F CA -2.181 55.358 58.000 -0.769 0.000 0.912 95 F CB -1.484 37.331 39.000 -0.309 0.000 4.133 95 F HN 0.048 nan 8.300 nan 0.000 0.138 96 W N 2.643 123.980 121.300 0.062 0.000 2.315 96 W HA 0.639 5.338 4.660 0.064 0.000 0.316 96 W C -0.015 176.611 176.519 0.179 0.000 1.211 96 W CA -0.340 57.083 57.345 0.130 0.000 1.201 96 W CB 1.680 31.311 29.460 0.285 0.000 1.184 96 W HN 0.667 nan 8.180 nan 0.000 0.544 97 V N 1.778 121.869 119.914 0.296 0.000 2.495 97 V HA 0.618 4.776 4.120 0.063 0.000 0.298 97 V C -1.010 175.195 176.094 0.185 0.000 1.031 97 V CA -1.247 61.217 62.300 0.273 0.000 0.871 97 V CB 1.042 32.951 31.823 0.143 0.000 0.988 97 V HN 0.385 nan 8.190 nan 0.000 0.432 98 F N 2.508 122.559 119.950 0.169 0.000 2.483 98 F HA 0.858 5.420 4.527 0.059 0.000 0.329 98 F C 1.266 177.151 175.800 0.142 0.000 1.064 98 F CA 0.355 58.434 58.000 0.131 0.000 0.986 98 F CB 2.024 41.050 39.000 0.043 0.000 1.218 98 F HN 0.903 nan 8.300 nan 0.000 0.484 99 G N 0.088 109.090 108.800 0.338 0.000 2.651 99 G HA2 0.373 4.371 3.960 0.063 0.000 0.260 99 G HA3 0.373 4.371 3.960 0.063 0.000 0.260 99 G C 0.899 176.028 174.900 0.381 0.000 1.216 99 G CA -0.209 45.058 45.100 0.279 0.000 0.913 99 G HN 0.919 nan 8.290 nan 0.000 0.535 100 G N -1.515 107.439 108.800 0.257 0.000 2.813 100 G HA2 0.489 4.487 3.960 0.063 0.000 0.209 100 G HA3 0.489 4.487 3.960 0.063 0.000 0.209 100 G C 0.938 175.961 174.900 0.204 0.000 1.150 100 G CA 0.895 46.141 45.100 0.243 0.000 0.785 100 G HN 1.950 nan 8.290 nan 0.000 0.535 101 G N -1.494 107.331 108.800 0.043 0.000 2.719 101 G HA2 0.144 4.142 3.960 0.063 0.000 0.686 101 G HA3 0.144 4.142 3.960 0.063 0.000 0.686 101 G C -0.583 174.226 174.900 -0.151 0.000 1.201 101 G CA -0.375 44.442 45.100 -0.473 0.000 0.768 101 G HN 0.609 nan 8.290 nan 0.000 0.629 102 T N 1.842 116.330 114.554 -0.109 0.000 2.841 102 T HA 0.539 4.927 4.350 0.063 0.000 0.285 102 T C 0.167 174.915 174.700 0.080 0.000 0.991 102 T CA -0.621 61.504 62.100 0.042 0.000 0.966 102 T CB 1.730 70.671 68.868 0.122 0.000 0.962 102 T HN 0.749 nan 8.240 nan 0.000 0.438 103 K N 3.441 123.888 120.400 0.078 0.000 2.248 103 K HA 0.480 4.837 4.320 0.063 0.000 0.281 103 K C -0.768 175.916 176.600 0.139 0.000 1.054 103 K CA -0.767 55.586 56.287 0.111 0.000 0.903 103 K CB 0.467 33.020 32.500 0.090 0.000 1.077 103 K HN 0.354 nan 8.250 nan 0.000 0.474 104 L N 4.607 125.950 121.223 0.201 0.000 2.264 104 L HA 0.355 4.732 4.340 0.063 0.000 0.289 104 L C -0.441 176.520 176.870 0.152 0.000 1.044 104 L CA 0.451 55.394 54.840 0.172 0.000 0.807 104 L CB 1.436 43.637 42.059 0.237 0.000 1.192 104 L HN 0.758 nan 8.230 nan 0.000 0.425 105 T N 4.363 118.987 114.554 0.116 0.000 2.850 105 T HA 0.731 5.119 4.350 0.063 0.000 0.269 105 T C -0.645 174.115 174.700 0.100 0.000 1.075 105 T CA -0.561 61.616 62.100 0.127 0.000 0.987 105 T CB 0.844 69.787 68.868 0.126 0.000 1.889 105 T HN 0.502 nan 8.240 nan 0.000 0.584 106 L N -1.537 119.734 121.223 0.079 0.000 2.720 106 L HA 0.550 4.928 4.340 0.063 0.000 0.261 106 L C 0.687 177.603 176.870 0.077 0.000 1.046 106 L CA -0.604 54.296 54.840 0.099 0.000 0.886 106 L CB 1.783 43.887 42.059 0.074 0.000 1.493 106 L HN 0.882 nan 8.230 nan 0.000 0.407 107 G N 0.455 109.311 108.800 0.093 0.000 2.148 107 G HA2 -0.233 3.765 3.960 0.063 0.000 0.254 107 G HA3 -0.233 3.765 3.960 0.063 0.000 0.254 107 G C 0.094 175.028 174.900 0.056 0.000 0.981 107 G CA 0.115 45.256 45.100 0.068 0.000 0.670 107 G HN 0.536 nan 8.290 nan 0.000 0.528 108 Q N 0.846 120.685 119.800 0.065 0.000 2.340 108 Q HA 0.390 4.768 4.340 0.063 0.000 0.249 108 Q C -1.837 174.168 176.000 0.008 0.000 0.957 108 Q CA -1.289 54.479 55.803 -0.059 0.000 0.882 108 Q CB 0.822 29.358 28.738 -0.337 0.000 1.235 108 Q HN 0.300 nan 8.270 nan 0.000 0.439 109 P HA 0.007 nan 4.420 nan 0.000 0.267 109 P C -1.002 176.383 177.300 0.141 0.000 1.205 109 P CA 0.191 63.317 63.100 0.043 0.000 0.765 109 P CB 0.625 32.328 31.700 0.005 0.000 0.828 110 K N 1.584 122.110 120.400 0.210 0.000 2.319 110 K HA 0.494 4.852 4.320 0.063 0.000 0.265 110 K C 0.155 176.907 176.600 0.253 0.000 1.000 110 K CA -0.166 56.304 56.287 0.307 0.000 0.943 110 K CB 0.430 33.062 32.500 0.220 0.000 0.950 110 K HN 0.559 nan 8.250 nan 0.000 0.485 111 A N 1.148 124.163 122.820 0.326 0.000 2.427 111 A HA 0.617 4.974 4.320 0.063 0.000 0.298 111 A C -0.962 176.729 177.584 0.178 0.000 1.036 111 A CA -0.804 51.360 52.037 0.211 0.000 0.701 111 A CB 1.459 20.563 19.000 0.173 0.000 1.250 111 A HN 0.703 nan 8.150 nan 0.000 0.412 112 A N 3.686 126.575 122.820 0.116 0.000 2.371 112 A HA 0.742 5.099 4.320 0.063 0.000 0.257 112 A C -2.269 175.310 177.584 -0.008 0.000 1.089 112 A CA -1.317 50.752 52.037 0.053 0.000 0.794 112 A CB -0.277 18.764 19.000 0.068 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.488 113 P HA 0.202 nan 4.420 nan 0.000 0.275 113 P C -0.526 176.778 177.300 0.007 0.000 1.227 113 P CA -0.117 62.986 63.100 0.004 0.000 0.781 113 P CB 0.972 32.576 31.700 -0.160 0.000 0.906 114 S N 1.043 116.770 115.700 0.045 0.000 2.513 114 S HA 0.373 4.881 4.470 0.063 0.000 0.276 114 S C 0.056 174.655 174.600 -0.001 0.000 1.254 114 S CA -0.523 57.685 58.200 0.014 0.000 1.053 114 S CB 0.558 63.772 63.200 0.023 0.000 0.958 114 S HN 0.224 nan 8.310 nan 0.000 0.491 115 V N 3.447 123.336 119.914 -0.042 0.000 2.487 115 V HA 0.519 4.677 4.120 0.063 0.000 0.298 115 V C -0.109 175.926 176.094 -0.099 0.000 1.028 115 V CA -0.589 61.666 62.300 -0.075 0.000 0.860 115 V CB 1.984 33.740 31.823 -0.113 0.000 0.991 115 V HN 0.883 nan 8.190 nan 0.000 0.427 116 T N 5.999 120.487 114.554 -0.111 0.000 2.812 116 T HA 0.656 5.044 4.350 0.063 0.000 0.282 116 T C -0.986 173.564 174.700 -0.250 0.000 0.990 116 T CA -0.312 61.665 62.100 -0.205 0.000 0.960 116 T CB 1.498 70.261 68.868 -0.175 0.000 0.948 116 T HN 0.431 nan 8.240 nan 0.000 0.438 117 L N 3.998 125.016 121.223 -0.342 0.000 2.356 117 L HA 0.770 5.148 4.340 0.063 0.000 0.277 117 L C -1.869 174.813 176.870 -0.313 0.000 0.996 117 L CA -0.632 54.082 54.840 -0.210 0.000 0.822 117 L CB 0.718 42.710 42.059 -0.112 0.000 1.256 117 L HN 0.528 nan 8.230 nan 0.000 0.413 118 F N 6.096 126.066 119.950 0.033 0.000 2.495 118 F HA 0.704 5.267 4.527 0.061 0.000 0.327 118 F C -1.957 173.830 175.800 -0.020 0.000 1.103 118 F CA -1.715 56.294 58.000 0.016 0.000 0.949 118 F CB 1.528 40.527 39.000 -0.001 0.000 1.142 118 F HN 0.419 nan 8.300 nan 0.000 0.457 119 P HA 0.251 nan 4.420 nan 0.000 0.276 119 P C -2.754 174.396 177.300 -0.249 0.000 1.261 119 P CA -1.754 61.260 63.100 -0.143 0.000 0.800 119 P CB 0.060 31.779 31.700 0.032 0.000 1.066 120 P HA 0.020 nan 4.420 nan 0.000 0.266 120 P C 0.234 177.404 177.300 -0.215 0.000 1.195 120 P CA 0.297 63.142 63.100 -0.426 0.000 0.768 120 P CB 0.006 31.307 31.700 -0.666 0.000 0.838 121 S N 0.810 116.433 115.700 -0.128 0.000 2.585 121 S HA 0.086 4.594 4.470 0.063 0.000 0.273 121 S C 1.433 176.011 174.600 -0.035 0.000 1.339 121 S CA 0.138 58.302 58.200 -0.059 0.000 1.028 121 S CB 0.312 63.477 63.200 -0.059 0.000 0.906 121 S HN 0.484 nan 8.310 nan 0.000 0.528 122 S N 1.224 116.927 115.700 0.006 0.000 2.399 122 S HA -0.187 4.321 4.470 0.063 0.000 0.231 122 S C 1.381 175.985 174.600 0.006 0.000 1.022 122 S CA 1.145 59.360 58.200 0.026 0.000 0.983 122 S CB -0.819 62.405 63.200 0.040 0.000 0.803 122 S HN 0.860 nan 8.310 nan 0.000 0.480 123 E N 1.428 121.623 120.200 -0.009 0.000 2.072 123 E HA -0.157 4.231 4.350 0.063 0.000 0.191 123 E C 2.188 178.773 176.600 -0.024 0.000 0.985 123 E CA 1.154 57.545 56.400 -0.015 0.000 0.801 123 E CB -0.219 29.468 29.700 -0.021 0.000 0.750 123 E HN 0.755 nan 8.360 nan 0.000 0.452 124 E N 1.282 121.457 120.200 -0.041 0.000 2.047 124 E HA -0.163 4.224 4.350 0.063 0.000 0.191 124 E C 2.237 178.812 176.600 -0.043 0.000 0.987 124 E CA 0.542 56.910 56.400 -0.054 0.000 0.799 124 E CB 0.011 29.660 29.700 -0.084 0.000 0.752 124 E HN 0.184 nan 8.360 nan 0.000 0.449 125 L N 0.850 122.052 121.223 -0.036 0.000 2.079 125 L HA -0.247 4.130 4.340 0.063 0.000 0.210 125 L C 2.700 179.578 176.870 0.014 0.000 1.081 125 L CA 1.022 55.862 54.840 -0.001 0.000 0.752 125 L CB -0.410 41.674 42.059 0.042 0.000 0.896 125 L HN 0.196 nan 8.230 nan 0.000 0.433 126 Q N -0.268 119.537 119.800 0.010 0.000 2.224 126 Q HA -0.082 4.296 4.340 0.063 0.000 0.203 126 Q C 2.063 178.064 176.000 0.002 0.000 0.970 126 Q CA 1.426 57.235 55.803 0.011 0.000 0.865 126 Q CB -0.273 28.470 28.738 0.009 0.000 0.922 126 Q HN 0.522 nan 8.270 nan 0.000 0.445 127 A N 0.779 123.594 122.820 -0.008 0.000 2.302 127 A HA 0.044 4.402 4.320 0.063 0.000 0.219 127 A C 0.468 178.044 177.584 -0.013 0.000 1.243 127 A CA 0.342 52.371 52.037 -0.013 0.000 0.856 127 A CB -0.278 18.708 19.000 -0.023 0.000 0.893 127 A HN 0.389 nan 8.150 nan 0.000 0.491 128 N N -1.084 117.613 118.700 -0.005 0.000 2.776 128 N HA -0.124 4.653 4.740 0.063 0.000 0.249 128 N C -0.704 174.799 175.510 -0.012 0.000 1.111 128 N CA 1.135 54.185 53.050 -0.001 0.000 0.711 128 N CB -0.810 37.677 38.487 0.001 0.000 1.065 128 N HN 0.478 nan 8.380 nan 0.000 0.556 129 K N -0.508 119.875 120.400 -0.028 0.000 2.466 129 K HA 0.914 5.271 4.320 0.063 0.000 0.260 129 K C -0.953 175.599 176.600 -0.079 0.000 1.011 129 K CA -0.316 55.941 56.287 -0.050 0.000 0.871 129 K CB 1.882 34.346 32.500 -0.060 0.000 1.404 129 K HN 0.154 nan 8.250 nan 0.000 0.450 130 A N 0.720 123.470 122.820 -0.117 0.000 2.465 130 A HA 0.607 4.965 4.320 0.063 0.000 0.292 130 A C -1.216 176.228 177.584 -0.233 0.000 1.041 130 A CA -0.527 51.386 52.037 -0.207 0.000 0.718 130 A CB 1.233 20.101 19.000 -0.220 0.000 1.266 130 A HN 0.455 nan 8.150 nan 0.000 0.403 131 T N 2.768 117.175 114.554 -0.245 0.000 2.879 131 T HA 0.571 4.959 4.350 0.063 0.000 0.290 131 T C -0.712 173.859 174.700 -0.215 0.000 0.993 131 T CA -0.313 61.672 62.100 -0.192 0.000 0.975 131 T CB 0.940 69.763 68.868 -0.075 0.000 0.981 131 T HN 0.414 nan 8.240 nan 0.000 0.439 132 L N 2.985 124.060 121.223 -0.247 0.000 2.325 132 L HA 0.675 5.053 4.340 0.063 0.000 0.279 132 L C -0.349 176.559 176.870 0.064 0.000 1.054 132 L CA -0.528 54.238 54.840 -0.125 0.000 0.804 132 L CB 1.551 43.529 42.059 -0.135 0.000 1.200 132 L HN 0.404 nan 8.230 nan 0.000 0.436 133 V N 1.712 121.734 119.914 0.180 0.000 2.443 133 V HA 0.315 4.472 4.120 0.063 0.000 0.293 133 V C -0.827 175.356 176.094 0.147 0.000 1.021 133 V CA -0.587 61.768 62.300 0.092 0.000 0.848 133 V CB 1.712 33.616 31.823 0.136 0.000 0.998 133 V HN 0.845 nan 8.190 nan 0.000 0.424 134 c N 7.574 126.210 118.600 0.061 0.000 2.293 134 c HA 0.676 5.284 4.570 0.063 0.000 0.323 134 c C -0.262 173.787 174.090 -0.069 0.000 1.240 134 c CA -0.544 55.773 56.329 -0.021 0.000 1.497 134 c CB -0.680 41.728 42.510 -0.170 0.000 2.171 134 c HN 0.835 nan 8.230 nan 0.000 0.465 135 L N 7.223 128.432 121.223 -0.023 0.000 2.282 135 L HA 0.630 5.008 4.340 0.063 0.000 0.288 135 L C -0.362 176.520 176.870 0.021 0.000 1.033 135 L CA -0.356 54.494 54.840 0.016 0.000 0.807 135 L CB 1.255 43.365 42.059 0.084 0.000 1.209 135 L HN 0.520 nan 8.230 nan 0.000 0.423 136 I N 2.817 123.429 120.570 0.071 0.000 2.447 136 I HA 0.423 4.631 4.170 0.063 0.000 0.287 136 I C -0.193 176.086 176.117 0.271 0.000 1.023 136 I CA -0.126 61.249 61.300 0.124 0.000 1.083 136 I CB 1.940 39.987 38.000 0.078 0.000 1.245 136 I HN 0.652 nan 8.210 nan 0.000 0.434 137 S N 2.629 118.467 115.700 0.229 0.000 2.627 137 S HA 0.545 5.053 4.470 0.063 0.000 0.283 137 S C -0.450 174.229 174.600 0.132 0.000 1.127 137 S CA -0.701 57.588 58.200 0.148 0.000 0.863 137 S CB 2.172 65.411 63.200 0.065 0.000 1.121 137 S HN 0.689 nan 8.310 nan 0.000 0.479 138 D N 0.006 120.391 120.400 -0.025 0.000 2.870 138 D HA -0.128 4.550 4.640 0.063 0.000 0.228 138 D C -0.373 175.952 176.300 0.041 0.000 1.147 138 D CA 1.355 55.343 54.000 -0.019 0.000 0.757 138 D CB -1.831 38.982 40.800 0.021 0.000 1.091 138 D HN 0.580 nan 8.370 nan 0.000 0.429 139 F N -0.946 119.014 119.950 0.016 0.000 2.440 139 F HA 0.739 5.313 4.527 0.079 0.000 0.328 139 F C -0.369 175.545 175.800 0.190 0.000 1.070 139 F CA -1.266 56.682 58.000 -0.086 0.000 1.011 139 F CB 1.180 39.910 39.000 -0.451 0.000 1.226 139 F HN -0.085 nan 8.300 nan 0.000 0.491 140 Y N 2.423 122.896 120.300 0.290 0.000 2.480 140 Y HA 0.432 5.006 4.550 0.039 0.000 0.329 140 Y C -2.846 173.318 175.900 0.441 0.000 1.127 140 Y CA -2.287 56.030 58.100 0.361 0.000 1.037 140 Y CB 2.262 40.864 38.460 0.237 0.000 1.320 140 Y HN 0.518 nan 8.280 nan 0.000 0.446 141 P HA 0.182 nan 4.420 nan 0.000 0.275 141 P C -0.096 176.975 177.300 -0.382 0.000 1.270 141 P CA -0.064 62.474 63.100 -0.936 0.000 0.791 141 P CB 0.770 32.094 31.700 -0.627 0.000 1.089 142 G N -0.964 107.281 108.800 -0.925 0.000 3.636 142 G HA2 0.492 4.490 3.960 0.063 0.000 0.260 142 G HA3 0.492 4.490 3.960 0.063 0.000 0.260 142 G C -0.304 174.357 174.900 -0.400 0.000 1.014 142 G CA -0.142 44.189 45.100 -1.281 0.000 1.797 142 G HN 0.668 nan 8.290 nan 0.000 0.637 143 A N 0.495 123.289 122.820 -0.043 0.000 2.429 143 A HA 0.743 5.100 4.320 0.063 0.000 0.289 143 A C -0.588 176.974 177.584 -0.037 0.000 1.043 143 A CA -0.499 51.511 52.037 -0.045 0.000 0.722 143 A CB 1.480 20.415 19.000 -0.108 0.000 1.243 143 A HN 1.275 nan 8.150 nan 0.000 0.415 144 V N -0.403 119.435 119.914 -0.126 0.000 3.102 144 V HA 0.985 5.143 4.120 0.063 0.000 0.312 144 V C -0.205 175.811 176.094 -0.130 0.000 1.135 144 V CA -0.327 61.846 62.300 -0.213 0.000 1.022 144 V CB 1.611 33.123 31.823 -0.519 0.000 1.056 144 V HN 1.324 nan 8.190 nan 0.000 0.436 145 T N -0.529 113.953 114.554 -0.119 0.000 2.863 145 T HA 0.827 5.215 4.350 0.063 0.000 0.285 145 T C -0.728 173.913 174.700 -0.098 0.000 1.009 145 T CA -0.720 61.332 62.100 -0.079 0.000 0.989 145 T CB 1.563 70.398 68.868 -0.055 0.000 1.004 145 T HN 0.945 nan 8.240 nan 0.000 0.455 146 V N 1.627 121.500 119.914 -0.068 0.000 2.495 146 V HA 0.841 4.999 4.120 0.063 0.000 0.298 146 V C 0.092 176.152 176.094 -0.057 0.000 1.031 146 V CA -0.869 61.366 62.300 -0.110 0.000 0.871 146 V CB 1.236 33.004 31.823 -0.092 0.000 0.988 146 V HN 1.340 nan 8.190 nan 0.000 0.432 147 A N 3.919 126.662 122.820 -0.129 0.000 2.401 147 A HA 0.899 5.257 4.320 0.063 0.000 0.310 147 A C -1.698 175.822 177.584 -0.106 0.000 1.075 147 A CA -0.554 51.470 52.037 -0.022 0.000 0.746 147 A CB 1.151 20.144 19.000 -0.012 0.000 1.277 147 A HN 0.769 nan 8.150 nan 0.000 0.425 148 W N 0.908 122.222 121.300 0.025 0.000 2.639 148 W HA 0.663 5.361 4.660 0.062 0.000 0.347 148 W C 0.044 176.588 176.519 0.043 0.000 1.067 148 W CA -0.268 57.107 57.345 0.050 0.000 1.218 148 W CB 1.883 31.391 29.460 0.081 0.000 1.393 148 W HN 0.536 nan 8.180 nan 0.000 0.557 149 K N 1.595 122.176 120.400 0.301 0.000 2.422 149 K HA 0.759 5.116 4.320 0.063 0.000 0.251 149 K C -0.999 175.610 176.600 0.015 0.000 0.933 149 K CA -1.077 55.284 56.287 0.122 0.000 0.798 149 K CB 2.163 34.687 32.500 0.040 0.000 1.238 149 K HN 0.447 nan 8.250 nan 0.000 0.428 150 A N 3.161 125.846 122.820 -0.225 0.000 2.249 150 A HA 0.421 4.779 4.320 0.063 0.000 0.314 150 A C -0.151 177.175 177.584 -0.430 0.000 1.290 150 A CA -0.212 51.344 52.037 -0.802 0.000 0.893 150 A CB 0.143 18.591 19.000 -0.920 0.000 1.165 150 A HN 0.901 nan 8.150 nan 0.000 0.530 151 D N 1.596 121.770 120.400 -0.377 0.000 3.927 151 D HA -0.211 4.466 4.640 0.063 0.000 0.142 151 D C 1.119 177.369 176.300 -0.084 0.000 0.830 151 D CA 2.233 56.154 54.000 -0.130 0.000 1.091 151 D CB -1.068 39.713 40.800 -0.031 0.000 0.495 151 D HN 0.527 nan 8.370 nan 0.000 0.489 152 S N -0.580 115.092 115.700 -0.048 0.000 2.539 152 S HA 0.281 4.788 4.470 0.063 0.000 0.221 152 S C 0.154 174.742 174.600 -0.021 0.000 0.987 152 S CA -0.050 58.133 58.200 -0.028 0.000 0.929 152 S CB 0.621 63.811 63.200 -0.018 0.000 0.832 152 S HN 0.291 nan 8.310 nan 0.000 0.492 153 S N 3.086 118.770 115.700 -0.028 0.000 2.549 153 S HA 0.525 5.032 4.470 0.063 0.000 0.297 153 S C -2.713 171.889 174.600 0.003 0.000 1.115 153 S CA -1.246 56.949 58.200 -0.009 0.000 1.059 153 S CB 1.213 64.412 63.200 -0.001 0.000 1.046 153 S HN 0.046 nan 8.310 nan 0.000 0.506 154 P HA 0.220 nan 4.420 nan 0.000 0.271 154 P C -1.101 176.238 177.300 0.065 0.000 1.216 154 P CA -0.276 62.856 63.100 0.053 0.000 0.776 154 P CB 0.521 32.249 31.700 0.047 0.000 0.881 155 V N 3.753 123.734 119.914 0.112 0.000 2.531 155 V HA 0.322 4.479 4.120 0.063 0.000 0.301 155 V C 0.339 176.506 176.094 0.121 0.000 1.034 155 V CA -0.331 62.034 62.300 0.107 0.000 0.865 155 V CB 1.575 33.475 31.823 0.129 0.000 0.995 155 V HN 0.459 nan 8.190 nan 0.000 0.424 156 K N 4.688 125.135 120.400 0.079 0.000 2.399 156 K HA 0.493 4.851 4.320 0.063 0.000 0.196 156 K C 0.813 177.431 176.600 0.030 0.000 1.117 156 K CA 0.552 56.880 56.287 0.070 0.000 0.965 156 K CB 0.911 33.449 32.500 0.062 0.000 0.983 156 K HN 0.760 nan 8.250 nan 0.000 0.531 157 A N 1.094 123.926 122.820 0.021 0.000 2.477 157 A HA 0.422 4.780 4.320 0.063 0.000 0.246 157 A C 1.148 178.709 177.584 -0.038 0.000 1.078 157 A CA 0.862 52.900 52.037 0.001 0.000 0.770 157 A CB -0.446 18.561 19.000 0.011 0.000 1.011 157 A HN 0.534 nan 8.150 nan 0.000 0.494 158 G N 0.803 109.573 108.800 -0.051 0.000 2.179 158 G HA2 -0.164 3.834 3.960 0.063 0.000 0.260 158 G HA3 -0.164 3.834 3.960 0.063 0.000 0.260 158 G C 0.163 174.976 174.900 -0.145 0.000 0.977 158 G CA 0.180 45.223 45.100 -0.095 0.000 0.641 158 G HN 1.398 nan 8.290 nan 0.000 0.533 159 V N 0.443 120.290 119.914 -0.112 0.000 2.432 159 V HA 0.625 4.783 4.120 0.063 0.000 0.275 159 V C 0.279 176.378 176.094 0.010 0.000 1.043 159 V CA -0.155 62.079 62.300 -0.111 0.000 0.925 159 V CB 1.640 33.453 31.823 -0.016 0.000 0.985 159 V HN 0.371 nan 8.190 nan 0.000 0.466 160 E N 2.089 122.329 120.200 0.067 0.000 2.246 160 E HA 0.614 5.002 4.350 0.063 0.000 0.266 160 E C -1.086 175.646 176.600 0.221 0.000 0.880 160 E CA -0.375 56.098 56.400 0.123 0.000 0.762 160 E CB 2.112 31.863 29.700 0.085 0.000 1.180 160 E HN 0.735 nan 8.360 nan 0.000 0.416 161 T N 1.771 116.434 114.554 0.183 0.000 2.886 161 T HA 0.348 4.735 4.350 0.063 0.000 0.292 161 T C -0.298 174.497 174.700 0.159 0.000 1.012 161 T CA -0.907 61.309 62.100 0.192 0.000 0.982 161 T CB 1.420 70.386 68.868 0.164 0.000 1.018 161 T HN 0.554 nan 8.240 nan 0.000 0.451 162 T N 0.289 114.947 114.554 0.172 0.000 2.868 162 T HA 0.457 4.845 4.350 0.063 0.000 0.292 162 T C 0.848 175.627 174.700 0.132 0.000 1.028 162 T CA -0.783 61.406 62.100 0.149 0.000 1.059 162 T CB 0.320 69.286 68.868 0.164 0.000 0.991 162 T HN 0.709 nan 8.240 nan 0.000 0.531 163 T N 0.511 115.136 114.554 0.118 0.000 2.855 163 T HA 0.349 4.736 4.350 0.063 0.000 0.314 163 T C -2.259 172.539 174.700 0.164 0.000 1.077 163 T CA -1.291 60.881 62.100 0.120 0.000 1.095 163 T CB -0.245 68.684 68.868 0.103 0.000 0.987 163 T HN 0.673 nan 8.240 nan 0.000 0.546 164 P HA 0.282 nan 4.420 nan 0.000 0.275 164 P C -0.736 176.738 177.300 0.290 0.000 1.228 164 P CA -0.470 62.808 63.100 0.297 0.000 0.786 164 P CB 0.874 32.767 31.700 0.322 0.000 0.927 165 S N 1.130 116.983 115.700 0.254 0.000 2.536 165 S HA 0.456 4.964 4.470 0.063 0.000 0.287 165 S C -0.436 174.154 174.600 -0.016 0.000 1.101 165 S CA -1.043 57.242 58.200 0.141 0.000 0.950 165 S CB 1.422 64.669 63.200 0.078 0.000 1.056 165 S HN 0.236 nan 8.310 nan 0.000 0.481 166 K N 2.277 122.573 120.400 -0.173 0.000 2.416 166 K HA 0.169 4.527 4.320 0.063 0.000 0.283 166 K C 0.442 176.890 176.600 -0.252 0.000 1.037 166 K CA -0.067 55.947 56.287 -0.455 0.000 0.995 166 K CB 0.428 32.698 32.500 -0.384 0.000 0.938 166 K HN 0.623 nan 8.250 nan 0.000 0.475 167 Q N 0.776 120.415 119.800 -0.269 0.000 2.272 167 Q HA 0.178 4.556 4.340 0.063 0.000 0.192 167 Q C 0.235 176.156 176.000 -0.132 0.000 1.059 167 Q CA -0.607 55.102 55.803 -0.156 0.000 1.084 167 Q CB 0.716 29.370 28.738 -0.139 0.000 1.139 167 Q HN 0.543 nan 8.270 nan 0.000 0.593 171 N N -0.446 118.174 118.700 -0.133 0.000 2.936 171 N HA -0.175 4.603 4.740 0.063 0.000 0.236 171 N C -0.472 174.933 175.510 -0.174 0.000 0.930 171 N CA 1.334 54.288 53.050 -0.161 0.000 0.966 171 N CB -0.866 37.559 38.487 -0.103 0.000 1.090 171 N HN 0.642 nan 8.380 nan 0.000 0.592 172 K N -0.762 119.547 120.400 -0.151 0.000 2.318 172 K HA 0.414 4.772 4.320 0.063 0.000 0.243 172 K C -0.180 176.212 176.600 -0.346 0.000 1.047 172 K CA -0.092 56.157 56.287 -0.063 0.000 0.937 172 K CB 0.347 32.818 32.500 -0.049 0.000 1.225 172 K HN -0.008 nan 8.250 nan 0.000 0.506 173 Y N -1.023 119.000 120.300 -0.460 0.000 2.570 173 Y HA 0.579 5.185 4.550 0.093 0.000 0.345 173 Y C -0.384 174.924 175.900 -0.987 0.000 1.014 173 Y CA -0.931 56.745 58.100 -0.706 0.000 1.063 173 Y CB 2.251 40.215 38.460 -0.827 0.000 1.272 173 Y HN 0.577 nan 8.280 nan 0.000 0.477 174 A N 0.879 123.505 122.820 -0.323 0.000 2.498 174 A HA 0.998 5.355 4.320 0.063 0.000 0.298 174 A C -1.453 176.270 177.584 0.231 0.000 1.075 174 A CA -0.208 51.809 52.037 -0.033 0.000 0.714 174 A CB 1.451 20.452 19.000 0.001 0.000 1.299 174 A HN 1.079 nan 8.150 nan 0.000 0.407 175 A N 0.186 123.215 122.820 0.348 0.000 2.602 175 A HA 0.946 5.304 4.320 0.063 0.000 0.290 175 A C -0.405 177.277 177.584 0.163 0.000 1.114 175 A CA 0.132 52.328 52.037 0.266 0.000 0.683 175 A CB 1.149 20.331 19.000 0.304 0.000 1.281 175 A HN 2.354 nan 8.150 nan 0.000 0.416 176 S N -0.494 115.279 115.700 0.121 0.000 2.588 176 S HA 0.871 5.379 4.470 0.063 0.000 0.275 176 S C -0.659 173.953 174.600 0.019 0.000 1.130 176 S CA -0.337 57.876 58.200 0.020 0.000 0.855 176 S CB 1.641 64.832 63.200 -0.015 0.000 1.116 176 S HN 1.772 nan 8.310 nan 0.000 0.472 177 S N 0.303 115.956 115.700 -0.080 0.000 2.541 177 S HA 0.759 5.267 4.470 0.063 0.000 0.280 177 S C -2.137 172.476 174.600 0.021 0.000 1.112 177 S CA -0.549 57.730 58.200 0.131 0.000 0.925 177 S CB 0.783 64.183 63.200 0.334 0.000 1.067 177 S HN 0.639 nan 8.310 nan 0.000 0.479 178 Y N 2.349 122.775 120.300 0.211 0.000 2.425 178 Y HA 0.664 5.250 4.550 0.061 0.000 0.344 178 Y C -0.556 175.132 175.900 -0.353 0.000 0.969 178 Y CA -0.940 57.156 58.100 -0.008 0.000 1.052 178 Y CB 1.806 40.246 38.460 -0.035 0.000 1.215 178 Y HN 0.540 nan 8.280 nan 0.000 0.451 179 L N 2.670 123.547 121.223 -0.577 0.000 2.319 179 L HA 0.619 4.997 4.340 0.063 0.000 0.281 179 L C -0.748 175.853 176.870 -0.447 0.000 1.005 179 L CA -0.269 54.081 54.840 -0.817 0.000 0.828 179 L CB 1.347 42.460 42.059 -1.577 0.000 1.227 179 L HN 0.518 nan 8.230 nan 0.000 0.415 180 S N 6.045 121.571 115.700 -0.289 0.000 2.475 180 S HA 0.752 5.260 4.470 0.063 0.000 0.281 180 S C -0.347 174.140 174.600 -0.189 0.000 1.198 180 S CA -0.416 57.661 58.200 -0.205 0.000 1.063 180 S CB 0.573 63.691 63.200 -0.136 0.000 0.972 180 S HN 0.563 nan 8.310 nan 0.000 0.486 181 L N 1.909 123.026 121.223 -0.176 0.000 2.327 181 L HA 0.578 4.955 4.340 0.063 0.000 0.258 181 L C 0.550 177.392 176.870 -0.047 0.000 1.024 181 L CA -1.078 53.696 54.840 -0.109 0.000 0.825 181 L CB 2.210 44.176 42.059 -0.156 0.000 1.386 181 L HN 0.614 nan 8.230 nan 0.000 0.417 182 T N -3.025 111.540 114.554 0.017 0.000 2.868 182 T HA 0.241 4.629 4.350 0.063 0.000 0.292 182 T C -2.113 172.641 174.700 0.090 0.000 1.028 182 T CA -1.544 60.579 62.100 0.040 0.000 1.059 182 T CB 1.261 70.161 68.868 0.054 0.000 0.991 182 T HN 0.314 nan 8.240 nan 0.000 0.531 183 P HA -0.039 nan 4.420 nan 0.000 0.220 183 P C 1.116 178.533 177.300 0.195 0.000 1.148 183 P CA 0.895 64.093 63.100 0.163 0.000 0.803 183 P CB 0.049 31.816 31.700 0.111 0.000 0.782 184 E N -0.412 119.867 120.200 0.133 0.000 2.077 184 E HA -0.185 4.203 4.350 0.063 0.000 0.193 184 E C 2.142 178.836 176.600 0.156 0.000 0.989 184 E CA 1.139 57.607 56.400 0.114 0.000 0.800 184 E CB -0.739 29.007 29.700 0.077 0.000 0.746 184 E HN 0.379 nan 8.360 nan 0.000 0.452 185 Q N -0.453 119.472 119.800 0.208 0.000 2.079 185 Q HA -0.126 4.252 4.340 0.063 0.000 0.200 185 Q C 1.899 178.187 176.000 0.480 0.000 0.974 185 Q CA 1.085 57.087 55.803 0.332 0.000 0.840 185 Q CB -0.303 28.616 28.738 0.302 0.000 0.898 185 Q HN 0.511 nan 8.270 nan 0.000 0.430 186 W N 1.848 123.239 121.300 0.152 0.000 2.355 186 W HA -0.217 4.481 4.660 0.063 0.000 0.309 186 W C 1.156 177.806 176.519 0.218 0.000 1.206 186 W CA 1.194 58.615 57.345 0.128 0.000 1.284 186 W CB 0.085 29.540 29.460 -0.007 0.000 1.145 186 W HN 0.024 nan 8.180 nan 0.000 0.502 187 K N 0.264 120.676 120.400 0.020 0.000 2.296 187 K HA -0.101 4.256 4.320 0.063 0.000 0.200 187 K C 2.120 178.660 176.600 -0.101 0.000 1.048 187 K CA 1.506 57.703 56.287 -0.150 0.000 0.966 187 K CB -0.169 32.321 32.500 -0.017 0.000 0.754 187 K HN 0.083 nan 8.250 nan 0.000 0.466 188 S N -0.465 115.229 115.700 -0.009 0.000 2.548 188 S HA 0.033 4.540 4.470 0.063 0.000 0.215 188 S C 0.260 174.717 174.600 -0.239 0.000 0.976 188 S CA -0.269 57.867 58.200 -0.108 0.000 0.908 188 S CB -0.141 62.990 63.200 -0.115 0.000 0.781 188 S HN 0.190 nan 8.310 nan 0.000 0.519 189 H N 0.647 119.692 119.070 -0.041 0.000 2.567 189 H HA 0.524 5.118 4.556 0.063 0.000 0.345 189 H C 0.912 176.155 175.328 -0.143 0.000 1.169 189 H CA -0.908 55.085 56.048 -0.093 0.000 1.227 189 H CB 1.006 30.677 29.762 -0.150 0.000 1.607 189 H HN -0.151 nan 8.280 nan 0.000 0.534 190 K N 0.517 120.913 120.400 -0.005 0.000 2.103 190 K HA 0.018 4.376 4.320 0.063 0.000 0.204 190 K C 0.156 176.724 176.600 -0.053 0.000 1.052 190 K CA 0.915 57.173 56.287 -0.049 0.000 0.945 190 K CB 0.068 32.547 32.500 -0.035 0.000 0.722 190 K HN 0.671 nan 8.250 nan 0.000 0.443 191 S N -1.634 114.045 115.700 -0.034 0.000 2.615 191 S HA 0.530 5.038 4.470 0.063 0.000 0.268 191 S C -1.465 173.156 174.600 0.035 0.000 1.146 191 S CA -1.081 57.143 58.200 0.040 0.000 0.818 191 S CB 0.941 64.166 63.200 0.043 0.000 1.111 191 S HN 0.083 nan 8.310 nan 0.000 0.465 192 Y N 0.006 120.420 120.300 0.190 0.000 2.545 192 Y HA 0.765 5.352 4.550 0.062 0.000 0.348 192 Y C 0.097 176.132 175.900 0.226 0.000 1.002 192 Y CA -0.472 57.772 58.100 0.240 0.000 1.039 192 Y CB 2.849 41.538 38.460 0.381 0.000 1.271 192 Y HN 0.899 nan 8.280 nan 0.000 0.467 193 S N 0.902 116.804 115.700 0.338 0.000 2.569 193 S HA 0.594 5.101 4.470 0.063 0.000 0.280 193 S C -1.417 173.165 174.600 -0.030 0.000 1.111 193 S CA -0.856 57.422 58.200 0.131 0.000 0.887 193 S CB 1.348 64.567 63.200 0.031 0.000 1.095 193 S HN 0.755 nan 8.310 nan 0.000 0.476 194 c N 1.634 120.019 118.600 -0.359 0.000 2.340 194 c HA 0.771 5.379 4.570 0.063 0.000 0.323 194 c C -0.503 173.296 174.090 -0.486 0.000 1.260 194 c CA -0.660 55.157 56.329 -0.853 0.000 1.464 194 c CB 0.093 41.702 42.510 -1.502 0.000 2.156 194 c HN 0.935 nan 8.230 nan 0.000 0.476 195 Q N 3.240 122.797 119.800 -0.405 0.000 2.333 195 Q HA 0.655 5.032 4.340 0.063 0.000 0.265 195 Q C -1.454 174.403 176.000 -0.239 0.000 0.989 195 Q CA -0.360 55.297 55.803 -0.243 0.000 0.842 195 Q CB 1.806 30.451 28.738 -0.155 0.000 1.262 195 Q HN 0.818 nan 8.270 nan 0.000 0.451 196 V N 3.763 123.555 119.914 -0.204 0.000 2.384 196 V HA 0.393 4.551 4.120 0.063 0.000 0.287 196 V C -0.202 175.809 176.094 -0.139 0.000 1.020 196 V CA -0.486 61.697 62.300 -0.194 0.000 0.850 196 V CB 1.741 33.432 31.823 -0.221 0.000 0.987 196 V HN 0.810 nan 8.190 nan 0.000 0.436 197 T N 4.732 119.213 114.554 -0.121 0.000 2.794 197 T HA 0.483 4.871 4.350 0.063 0.000 0.280 197 T C -0.698 173.973 174.700 -0.048 0.000 0.987 197 T CA -0.265 61.790 62.100 -0.076 0.000 0.993 197 T CB 0.441 69.266 68.868 -0.073 0.000 0.939 197 T HN 0.768 nan 8.240 nan 0.000 0.449 198 H N 2.650 121.635 119.070 -0.142 0.000 3.017 198 H HA 0.134 4.725 4.556 0.059 0.000 0.340 198 H C -0.518 174.762 175.328 -0.080 0.000 1.014 198 H CA -0.409 55.553 56.048 -0.144 0.000 1.341 198 H CB 0.983 30.642 29.762 -0.171 0.000 1.739 198 H HN 0.663 nan 8.280 nan 0.000 0.506 199 E N 2.756 122.672 120.200 -0.473 0.000 2.328 199 E HA -0.213 4.175 4.350 0.063 0.000 0.233 199 E C 0.667 177.181 176.600 -0.144 0.000 1.219 199 E CA 1.381 57.586 56.400 -0.326 0.000 0.717 199 E CB -1.616 27.861 29.700 -0.371 0.000 1.210 199 E HN 1.144 nan 8.360 nan 0.000 0.381 204 T N -1.316 113.223 114.554 -0.025 0.000 2.893 204 T HA 0.842 5.229 4.350 0.063 0.000 0.291 204 T C -1.081 173.591 174.700 -0.047 0.000 1.028 204 T CA -0.749 61.325 62.100 -0.044 0.000 0.995 204 T CB 1.408 70.244 68.868 -0.053 0.000 1.051 204 T HN 0.436 nan 8.240 nan 0.000 0.470 205 V N 2.063 121.936 119.914 -0.069 0.000 2.487 205 V HA 0.620 4.778 4.120 0.063 0.000 0.298 205 V C -0.254 175.779 176.094 -0.102 0.000 1.028 205 V CA -0.712 61.544 62.300 -0.073 0.000 0.860 205 V CB 1.444 33.223 31.823 -0.075 0.000 0.991 205 V HN 1.062 nan 8.190 nan 0.000 0.427 206 E N 3.922 124.068 120.200 -0.090 0.000 2.234 206 E HA 0.529 4.916 4.350 0.063 0.000 0.266 206 E C -1.253 175.291 176.600 -0.093 0.000 0.877 206 E CA -0.864 55.472 56.400 -0.108 0.000 0.758 206 E CB 1.497 31.147 29.700 -0.084 0.000 1.170 206 E HN 0.443 nan 8.360 nan 0.000 0.415 207 K N 2.078 122.408 120.400 -0.116 0.000 2.259 207 K HA 0.520 4.878 4.320 0.063 0.000 0.249 207 K C -0.891 175.681 176.600 -0.047 0.000 0.942 207 K CA -0.723 55.513 56.287 -0.086 0.000 0.816 207 K CB 2.131 34.563 32.500 -0.114 0.000 1.155 207 K HN 0.492 nan 8.250 nan 0.000 0.428 208 T N 0.656 115.211 114.554 0.001 0.000 2.876 208 T HA 0.555 4.943 4.350 0.063 0.000 0.289 208 T C -0.559 174.207 174.700 0.110 0.000 1.014 208 T CA -0.760 61.379 62.100 0.066 0.000 0.986 208 T CB 1.616 70.514 68.868 0.049 0.000 1.021 208 T HN 0.384 nan 8.240 nan 0.000 0.458 209 V N -0.605 119.438 119.914 0.216 0.000 2.914 209 V HA 1.067 5.225 4.120 0.063 0.000 0.314 209 V C -0.673 175.620 176.094 0.331 0.000 1.084 209 V CA -1.325 61.144 62.300 0.282 0.000 0.963 209 V CB 1.509 33.549 31.823 0.363 0.000 1.025 209 V HN 1.148 nan 8.190 nan 0.000 0.432 210 A N 2.805 125.778 122.820 0.254 0.000 2.435 210 A HA 0.954 5.311 4.320 0.063 0.000 0.304 210 A C -2.365 175.199 177.584 -0.034 0.000 1.064 210 A CA -1.759 50.302 52.037 0.040 0.000 0.727 210 A CB 1.873 20.879 19.000 0.010 0.000 1.284 210 A HN 0.629 nan 8.150 nan 0.000 0.415 211 P HA -0.086 nan 4.420 nan 0.000 0.217 211 P C 1.539 178.789 177.300 -0.083 0.000 1.151 211 P CA 2.189 65.006 63.100 -0.472 0.000 0.828 211 P CB -0.075 31.049 31.700 -0.961 0.000 0.788 212 T N -3.592 110.905 114.554 -0.096 0.000 3.007 212 T HA -0.043 4.344 4.350 0.063 0.000 0.270 212 T C 0.849 175.566 174.700 0.028 0.000 1.107 212 T CA 0.633 62.717 62.100 -0.027 0.000 1.118 212 T CB -0.475 68.371 68.868 -0.037 0.000 0.889 212 T HN 0.057 nan 8.240 nan 0.000 0.506 213 E N 0.000 120.237 120.200 0.061 0.000 2.725 213 E HA 0.000 4.388 4.350 0.063 0.000 0.291 213 E CA 0.000 56.453 56.400 0.088 0.000 0.976 213 E CB 0.000 29.761 29.700 0.102 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440