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 2jb6_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVQSGAEVK KPGSSVKVSc KAXXXXXXNY AINWVRQAPG QGLEWMGNIE DATA SEQUENCE PYFGTANYAQ KFQGRVTITA DESTSTAYME LSSLRSEDTA VYYcARYFMS DATA SEQUENCE YKHLSDYWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.804 176.000 -0.326 0.000 1.003 3 Q CA 0.000 55.625 55.803 -0.297 0.000 1.022 3 Q CB 0.000 28.510 28.738 -0.380 0.000 1.108 4 L N 1.357 122.503 121.223 -0.128 0.000 3.903 4 L HA 0.281 4.621 4.340 0.000 0.000 0.233 4 L C -1.481 175.414 176.870 0.042 0.000 1.018 4 L CA -0.679 54.144 54.840 -0.028 0.000 1.388 4 L CB 1.702 43.819 42.059 0.097 0.000 1.891 4 L HN 0.343 nan 8.230 nan 0.000 0.720 5 V N 0.764 120.670 119.914 -0.013 0.000 2.531 5 V HA 0.671 4.791 4.120 0.000 0.000 0.301 5 V C -0.391 175.691 176.094 -0.020 0.000 1.034 5 V CA -0.540 61.759 62.300 -0.002 0.000 0.865 5 V CB 1.637 33.455 31.823 -0.008 0.000 0.995 5 V HN 0.707 nan 8.190 nan 0.000 0.424 6 Q N 2.826 122.624 119.800 -0.002 0.000 2.241 6 Q HA 0.693 5.033 4.340 0.000 0.000 0.262 6 Q C 0.123 176.125 176.000 0.004 0.000 1.014 6 Q CA -0.556 55.253 55.803 0.011 0.000 0.885 6 Q CB 1.741 30.511 28.738 0.053 0.000 1.311 6 Q HN 0.939 nan 8.270 nan 0.000 0.461 7 S N 0.235 115.939 115.700 0.006 0.000 2.569 7 S HA 0.282 4.752 4.470 0.000 0.000 0.274 7 S C 0.688 175.274 174.600 -0.023 0.000 1.353 7 S CA -0.302 57.891 58.200 -0.012 0.000 1.023 7 S CB 0.226 63.419 63.200 -0.012 0.000 0.876 7 S HN 0.785 nan 8.310 nan 0.000 0.540 8 G N 0.195 108.972 108.800 -0.038 0.000 2.634 8 G HA2 0.507 4.467 3.960 0.000 0.000 0.255 8 G HA3 0.507 4.467 3.960 0.000 0.000 0.255 8 G C 0.298 175.155 174.900 -0.071 0.000 1.205 8 G CA -0.487 44.579 45.100 -0.056 0.000 0.884 8 G HN 1.255 nan 8.290 nan 0.000 0.549 9 A N -0.382 122.383 122.820 -0.092 0.000 2.406 9 A HA 0.560 4.880 4.320 0.000 0.000 0.243 9 A C 0.337 177.849 177.584 -0.120 0.000 1.082 9 A CA 0.292 52.267 52.037 -0.104 0.000 0.786 9 A CB 0.432 19.360 19.000 -0.121 0.000 1.029 9 A HN 0.716 nan 8.150 nan 0.000 0.495 10 E N -0.861 119.273 120.200 -0.110 0.000 2.390 10 E HA 0.518 4.868 4.350 0.000 0.000 0.277 10 E C -1.919 174.631 176.600 -0.082 0.000 0.939 10 E CA -0.575 55.764 56.400 -0.101 0.000 0.769 10 E CB 2.381 32.024 29.700 -0.095 0.000 1.251 10 E HN 0.598 nan 8.360 nan 0.000 0.450 11 V N 3.207 123.087 119.914 -0.057 0.000 2.555 11 V HA 0.660 4.780 4.120 0.000 0.000 0.302 11 V C -1.457 174.640 176.094 0.006 0.000 1.038 11 V CA -0.348 61.945 62.300 -0.013 0.000 0.887 11 V CB 1.549 33.388 31.823 0.025 0.000 0.991 11 V HN 0.513 nan 8.190 nan 0.000 0.434 12 K N 4.134 124.546 120.400 0.020 0.000 2.469 12 K HA 0.568 4.888 4.320 0.000 0.000 0.254 12 K C -1.294 175.331 176.600 0.042 0.000 0.939 12 K CA -0.934 55.362 56.287 0.016 0.000 0.812 12 K CB 2.200 34.689 32.500 -0.018 0.000 1.301 12 K HN 0.587 nan 8.250 nan 0.000 0.433 13 K N 1.794 122.216 120.400 0.036 0.000 2.234 13 K HA 0.332 4.652 4.320 0.000 0.000 0.282 13 K C -2.533 174.085 176.600 0.031 0.000 1.039 13 K CA -1.993 54.320 56.287 0.042 0.000 0.928 13 K CB -0.203 32.317 32.500 0.034 0.000 1.039 13 K HN 0.170 nan 8.250 nan 0.000 0.470 14 P HA -0.167 nan 4.420 nan 0.000 0.262 14 P C 0.886 178.198 177.300 0.020 0.000 1.151 14 P CA 1.622 64.742 63.100 0.033 0.000 0.757 14 P CB 0.373 32.095 31.700 0.036 0.000 0.754 15 G N 1.799 110.609 108.800 0.018 0.000 4.677 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.215 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.215 15 G C 0.852 175.750 174.900 -0.003 0.000 1.506 15 G CA 0.277 45.382 45.100 0.008 0.000 1.016 15 G HN 0.786 nan 8.290 nan 0.000 0.653 16 S N 0.267 115.963 115.700 -0.007 0.000 2.665 16 S HA 0.276 4.746 4.470 0.000 0.000 0.264 16 S C 0.801 175.380 174.600 -0.035 0.000 1.408 16 S CA 1.263 59.452 58.200 -0.018 0.000 1.011 16 S CB 0.241 63.433 63.200 -0.013 0.000 0.827 16 S HN 1.608 nan 8.310 nan 0.000 0.505 17 S N -0.072 115.601 115.700 -0.045 0.000 2.541 17 S HA 0.596 5.066 4.470 0.000 0.000 0.283 17 S C -0.958 173.591 174.600 -0.086 0.000 1.196 17 S CA -0.555 57.605 58.200 -0.067 0.000 1.062 17 S CB 1.241 64.403 63.200 -0.064 0.000 1.009 17 S HN 0.798 nan 8.310 nan 0.000 0.502 18 V N 5.886 125.727 119.914 -0.122 0.000 2.524 18 V HA 0.579 4.699 4.120 0.000 0.000 0.297 18 V C -0.971 175.014 176.094 -0.182 0.000 1.035 18 V CA -0.635 61.572 62.300 -0.156 0.000 0.867 18 V CB 1.444 33.144 31.823 -0.206 0.000 1.004 18 V HN 0.914 nan 8.190 nan 0.000 0.426 19 K N 5.826 126.146 120.400 -0.134 0.000 2.354 19 K HA 0.600 4.920 4.320 0.000 0.000 0.257 19 K C -1.077 175.479 176.600 -0.075 0.000 1.062 19 K CA -0.481 55.746 56.287 -0.100 0.000 0.971 19 K CB 1.372 33.845 32.500 -0.046 0.000 1.305 19 K HN 0.645 nan 8.250 nan 0.000 0.449 20 V N 3.221 123.031 119.914 -0.173 0.000 2.461 20 V HA 0.155 4.275 4.120 0.000 0.000 0.275 20 V C 0.344 176.411 176.094 -0.046 0.000 1.047 20 V CA -0.520 61.694 62.300 -0.144 0.000 0.955 20 V CB 1.296 32.961 31.823 -0.264 0.000 0.988 20 V HN 0.742 nan 8.190 nan 0.000 0.471 21 S N 2.531 118.235 115.700 0.006 0.000 2.641 21 S HA 0.556 5.026 4.470 0.000 0.000 0.261 21 S C -0.144 174.501 174.600 0.076 0.000 1.257 21 S CA -0.416 57.733 58.200 -0.086 0.000 0.983 21 S CB 1.190 64.325 63.200 -0.109 0.000 0.990 21 S HN 1.014 nan 8.310 nan 0.000 0.572 22 c N 1.619 120.180 118.600 -0.065 0.000 3.198 22 c HA 0.523 5.093 4.570 0.000 0.000 0.438 22 c C -1.579 172.433 174.090 -0.130 0.000 0.952 22 c CA -0.812 55.482 56.329 -0.058 0.000 1.216 22 c CB 0.217 42.684 42.510 -0.071 0.000 1.594 22 c HN 0.924 nan 8.230 nan 0.000 0.598 23 K N 4.425 124.758 120.400 -0.112 0.000 2.274 23 K HA 0.849 5.169 4.320 0.000 0.000 0.262 23 K C 0.276 176.807 176.600 -0.116 0.000 0.961 23 K CA 0.264 56.484 56.287 -0.110 0.000 0.833 23 K CB 1.633 34.080 32.500 -0.089 0.000 1.102 23 K HN 1.103 nan 8.250 nan 0.000 0.436 32 Y N 0.561 120.885 120.300 0.040 0.000 2.519 32 Y HA 0.689 5.239 4.550 0.000 0.000 0.324 32 Y C 1.012 176.930 175.900 0.030 0.000 1.214 32 Y CA -0.889 57.249 58.100 0.062 0.000 1.260 32 Y CB 0.783 39.328 38.460 0.143 0.000 1.311 32 Y HN 0.111 nan 8.280 nan 0.000 0.505 33 A N 1.069 124.028 122.820 0.232 0.000 2.425 33 A HA 0.353 4.673 4.320 0.000 0.000 0.242 33 A C -0.518 177.103 177.584 0.062 0.000 1.077 33 A CA -0.228 51.879 52.037 0.117 0.000 0.781 33 A CB -0.360 18.723 19.000 0.138 0.000 1.020 33 A HN 0.655 nan 8.150 nan 0.000 0.494 34 I N 2.799 123.357 120.570 -0.021 0.000 2.297 34 I HA 0.125 4.295 4.170 0.000 0.000 0.291 34 I C 0.075 176.051 176.117 -0.235 0.000 1.033 34 I CA -0.066 61.139 61.300 -0.158 0.000 1.253 34 I CB 0.503 38.396 38.000 -0.179 0.000 1.396 34 I HN 0.582 nan 8.210 nan 0.000 0.476 35 N N 5.420 123.919 118.700 -0.336 0.000 2.509 35 N HA 0.303 5.043 4.740 0.000 0.000 0.287 35 N C -1.404 173.757 175.510 -0.581 0.000 1.121 35 N CA -0.451 52.435 53.050 -0.273 0.000 0.977 35 N CB 1.477 39.912 38.487 -0.086 0.000 1.167 35 N HN 0.399 nan 8.380 nan 0.000 0.476 36 W N 1.129 122.241 121.300 -0.312 0.000 2.361 36 W HA 0.455 5.115 4.660 0.000 0.000 0.314 36 W C -0.539 175.785 176.519 -0.324 0.000 1.041 36 W CA -0.598 56.566 57.345 -0.302 0.000 1.241 36 W CB 1.159 30.443 29.460 -0.293 0.000 1.279 36 W HN 0.002 nan 8.180 nan 0.000 0.436 37 V N 4.357 124.284 119.914 0.021 0.000 2.680 37 V HA 0.612 4.732 4.120 0.000 0.000 0.309 37 V C -0.109 176.077 176.094 0.154 0.000 1.052 37 V CA -1.328 61.026 62.300 0.090 0.000 0.908 37 V CB 1.760 33.683 31.823 0.167 0.000 1.001 37 V HN 0.557 nan 8.190 nan 0.000 0.431 38 R N 3.068 123.583 120.500 0.026 0.000 2.778 38 R HA 0.796 5.136 4.340 0.000 0.000 0.277 38 R C -0.904 175.406 176.300 0.016 0.000 0.977 38 R CA -0.785 55.213 56.100 -0.171 0.000 0.950 38 R CB 2.051 32.003 30.300 -0.580 0.000 1.165 38 R HN 0.686 nan 8.270 nan 0.000 0.474 39 Q N 2.404 122.204 119.800 0.001 0.000 2.337 39 Q HA 0.439 4.779 4.340 0.000 0.000 0.260 39 Q C -1.372 174.642 176.000 0.023 0.000 0.982 39 Q CA -0.600 55.246 55.803 0.072 0.000 0.734 39 Q CB 2.061 30.904 28.738 0.176 0.000 1.272 39 Q HN 0.881 nan 8.270 nan 0.000 0.461 40 A N 4.873 127.710 122.820 0.027 0.000 2.366 40 A HA 0.528 4.848 4.320 0.000 0.000 0.249 40 A C -2.222 175.393 177.584 0.053 0.000 1.084 40 A CA -1.072 50.990 52.037 0.041 0.000 0.794 40 A CB -0.146 18.889 19.000 0.058 0.000 1.034 40 A HN 0.615 nan 8.150 nan 0.000 0.491 41 P HA 0.090 nan 4.420 nan 0.000 0.262 41 P C 1.086 178.418 177.300 0.054 0.000 1.182 41 P CA 1.615 64.749 63.100 0.057 0.000 0.761 41 P CB 0.517 32.256 31.700 0.065 0.000 0.795 42 G N 2.120 110.948 108.800 0.048 0.000 2.530 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.247 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.247 42 G C 0.530 175.453 174.900 0.039 0.000 1.067 42 G CA 0.761 45.886 45.100 0.041 0.000 0.650 42 G HN 0.634 nan 8.290 nan 0.000 0.531 43 Q N 1.074 120.901 119.800 0.045 0.000 2.584 43 Q HA 0.555 4.895 4.340 0.000 0.000 0.218 43 Q C 1.159 177.186 176.000 0.045 0.000 1.079 43 Q CA 0.881 56.711 55.803 0.046 0.000 1.008 43 Q CB 0.284 29.054 28.738 0.053 0.000 1.267 43 Q HN 0.724 nan 8.270 nan 0.000 0.586 44 G N -0.123 108.706 108.800 0.048 0.000 2.522 44 G HA2 0.455 4.415 3.960 0.000 0.000 0.304 44 G HA3 0.455 4.415 3.960 0.000 0.000 0.304 44 G C -0.848 174.094 174.900 0.071 0.000 1.210 44 G CA -0.786 44.342 45.100 0.048 0.000 0.960 44 G HN 0.567 nan 8.290 nan 0.000 0.497 45 L N -0.303 120.963 121.223 0.072 0.000 2.467 45 L HA 0.333 4.673 4.340 0.000 0.000 0.270 45 L C 0.460 177.428 176.870 0.162 0.000 1.205 45 L CA 0.317 55.227 54.840 0.117 0.000 0.828 45 L CB 0.726 42.849 42.059 0.108 0.000 1.101 45 L HN 0.541 nan 8.230 nan 0.000 0.479 46 E N 1.080 121.407 120.200 0.212 0.000 2.287 46 E HA 0.161 4.511 4.350 0.000 0.000 0.274 46 E C -1.662 175.142 176.600 0.340 0.000 0.896 46 E CA -0.713 55.854 56.400 0.278 0.000 0.788 46 E CB 1.349 31.222 29.700 0.289 0.000 1.244 46 E HN 0.428 nan 8.360 nan 0.000 0.408 47 W N 5.827 127.254 121.300 0.211 0.000 2.184 47 W HA 0.238 4.898 4.660 0.000 0.000 0.338 47 W C 0.192 176.866 176.519 0.258 0.000 1.257 47 W CA 0.090 57.542 57.345 0.179 0.000 1.243 47 W CB 0.837 30.382 29.460 0.142 0.000 1.122 47 W HN 0.690 nan 8.180 nan 0.000 0.585 48 M N 3.015 122.179 119.600 -0.725 0.000 2.817 48 M HA 0.387 4.867 4.480 0.000 0.000 0.228 48 M C 0.763 176.344 176.300 -1.198 0.000 1.644 48 M CA 0.835 55.690 55.300 -0.742 0.000 1.177 48 M CB 0.688 32.849 32.600 -0.731 0.000 1.302 48 M HN 0.561 nan 8.290 nan 0.000 0.565 49 G N 0.852 108.654 108.800 -1.664 0.000 2.340 49 G HA2 0.400 4.360 3.960 0.000 0.000 0.299 49 G HA3 0.400 4.360 3.960 0.000 0.000 0.299 49 G C -2.226 172.371 174.900 -0.505 0.000 1.291 49 G CA -0.500 43.856 45.100 -1.240 0.000 0.841 49 G HN 0.415 nan 8.290 nan 0.000 0.500 50 N N -1.507 117.083 118.700 -0.182 0.000 3.179 50 N HA 0.765 5.505 4.740 0.000 0.000 0.250 50 N C -1.500 174.017 175.510 0.012 0.000 1.507 50 N CA -0.580 52.486 53.050 0.026 0.000 0.883 50 N CB 1.740 40.330 38.487 0.172 0.000 1.435 50 N HN 1.224 nan 8.380 nan 0.000 0.532 51 I N -1.049 119.554 120.570 0.055 0.000 2.787 51 I HA 0.343 4.513 4.170 0.000 0.000 0.294 51 I C -1.036 175.105 176.117 0.040 0.000 1.365 51 I CA -0.497 60.834 61.300 0.051 0.000 1.029 51 I CB 1.849 39.882 38.000 0.054 0.000 1.313 51 I HN 0.459 nan 8.210 nan 0.000 0.431 52 E N 6.169 126.389 120.200 0.034 0.000 2.602 52 E HA 0.344 4.694 4.350 0.000 0.000 0.255 52 E C -1.989 174.539 176.600 -0.121 0.000 1.268 52 E CA -1.392 54.986 56.400 -0.037 0.000 1.007 52 E CB 0.494 30.192 29.700 -0.004 0.000 1.208 52 E HN 0.435 nan 8.360 nan 0.000 0.584 53 P HA -0.031 nan 4.420 nan 0.000 0.217 53 P C -0.271 176.902 177.300 -0.211 0.000 1.154 53 P CA 1.310 64.203 63.100 -0.345 0.000 0.841 53 P CB 0.019 31.361 31.700 -0.595 0.000 0.788 54 Y N -4.985 115.371 120.300 0.094 0.000 2.457 54 Y HA 0.565 5.115 4.550 0.000 0.000 0.333 54 Y C 0.766 176.808 175.900 0.236 0.000 1.119 54 Y CA -1.859 56.319 58.100 0.130 0.000 1.143 54 Y CB -0.148 38.365 38.460 0.089 0.000 1.230 54 Y HN -0.210 nan 8.280 nan 0.000 0.469 55 F N 0.933 121.012 119.950 0.215 0.000 2.825 55 F HA -0.278 4.249 4.527 0.000 0.000 0.358 55 F C 1.565 177.430 175.800 0.109 0.000 0.639 55 F CA 1.610 59.695 58.000 0.141 0.000 1.153 55 F CB -1.231 37.855 39.000 0.143 0.000 1.610 55 F HN 1.215 nan 8.300 nan 0.000 0.305 56 G N 1.553 110.447 108.800 0.156 0.000 2.361 56 G HA2 -0.278 3.682 3.960 0.000 0.000 0.294 56 G HA3 -0.278 3.682 3.960 0.000 0.000 0.294 56 G C 0.432 175.338 174.900 0.009 0.000 1.004 56 G CA 1.155 46.287 45.100 0.054 0.000 0.870 56 G HN 1.283 nan 8.290 nan 0.000 0.510 57 T N -0.310 114.278 114.554 0.057 0.000 2.784 57 T HA 0.572 4.922 4.350 0.000 0.000 0.291 57 T C 0.518 175.262 174.700 0.073 0.000 0.942 57 T CA 0.783 62.914 62.100 0.052 0.000 1.161 57 T CB 0.394 69.359 68.868 0.161 0.000 0.885 57 T HN 1.577 nan 8.240 nan 0.000 0.534 58 A N 5.954 128.818 122.820 0.073 0.000 2.343 58 A HA 0.710 5.030 4.320 0.000 0.000 0.316 58 A C -0.212 177.438 177.584 0.110 0.000 1.104 58 A CA -0.983 51.085 52.037 0.051 0.000 0.768 58 A CB 1.026 20.053 19.000 0.047 0.000 1.213 58 A HN 0.867 nan 8.150 nan 0.000 0.456 59 N N 0.457 119.175 118.700 0.030 0.000 2.404 59 N HA 0.665 5.405 4.740 0.000 0.000 0.297 59 N C -1.652 173.825 175.510 -0.056 0.000 1.163 59 N CA 0.015 53.170 53.050 0.176 0.000 0.864 59 N CB 1.549 40.218 38.487 0.304 0.000 1.247 59 N HN 0.624 nan 8.380 nan 0.000 0.510 60 Y N -0.465 119.954 120.300 0.198 0.000 2.504 60 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 60 Y C -0.051 176.025 175.900 0.294 0.000 1.023 60 Y CA -1.141 57.021 58.100 0.102 0.000 1.020 60 Y CB 1.641 40.150 38.460 0.081 0.000 1.282 60 Y HN 0.550 nan 8.280 nan 0.000 0.454 61 A N 2.649 125.738 122.820 0.448 0.000 2.425 61 A HA 0.167 4.488 4.320 0.000 0.000 0.249 61 A C 1.330 179.113 177.584 0.333 0.000 1.084 61 A CA -0.477 51.867 52.037 0.511 0.000 0.781 61 A CB 0.611 19.966 19.000 0.591 0.000 1.019 61 A HN 0.854 nan 8.150 nan 0.000 0.490 62 Q N 3.025 122.953 119.800 0.214 0.000 2.096 62 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 62 Q C 1.568 177.585 176.000 0.028 0.000 0.982 62 Q CA 2.389 58.259 55.803 0.112 0.000 0.850 62 Q CB -0.606 28.177 28.738 0.075 0.000 0.901 62 Q HN 0.879 nan 8.270 nan 0.000 0.422 63 K N -0.488 119.864 120.400 -0.080 0.000 2.160 63 K HA -0.145 4.175 4.320 0.000 0.000 0.206 63 K C 1.549 177.959 176.600 -0.316 0.000 1.047 63 K CA 1.672 57.782 56.287 -0.296 0.000 0.930 63 K CB -0.115 32.041 32.500 -0.574 0.000 0.720 63 K HN 0.234 nan 8.250 nan 0.000 0.450 64 F N 0.618 120.617 119.950 0.081 0.000 2.505 64 F HA 0.164 4.691 4.527 0.000 0.000 0.289 64 F C 1.077 176.900 175.800 0.038 0.000 1.101 64 F CA -0.052 57.992 58.000 0.073 0.000 1.446 64 F CB -0.280 38.777 39.000 0.096 0.000 1.123 64 F HN 0.004 nan 8.300 nan 0.000 0.564 65 Q N 0.280 120.184 119.800 0.173 0.000 2.286 65 Q HA 0.300 4.640 4.340 0.000 0.000 0.290 65 Q C 1.194 177.165 176.000 -0.048 0.000 1.049 65 Q CA 1.202 56.980 55.803 -0.042 0.000 0.923 65 Q CB 0.310 29.007 28.738 -0.068 0.000 1.183 65 Q HN 0.613 nan 8.270 nan 0.000 0.383 66 G N 3.419 112.156 108.800 -0.104 0.000 2.234 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.235 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.235 66 G C 0.590 175.473 174.900 -0.028 0.000 0.997 66 G CA 0.456 45.519 45.100 -0.062 0.000 0.623 66 G HN 0.736 nan 8.290 nan 0.000 0.514 67 R N -0.762 119.744 120.500 0.011 0.000 2.556 67 R HA 0.625 4.965 4.340 0.000 0.000 0.276 67 R C 0.321 176.651 176.300 0.050 0.000 0.931 67 R CA 0.532 56.656 56.100 0.040 0.000 1.061 67 R CB 0.601 30.947 30.300 0.077 0.000 1.432 67 R HN 0.774 nan 8.270 nan 0.000 0.547 68 V N 1.454 121.411 119.914 0.072 0.000 2.581 68 V HA 0.577 4.697 4.120 0.000 0.000 0.303 68 V C -1.302 174.855 176.094 0.106 0.000 1.041 68 V CA -0.240 62.109 62.300 0.081 0.000 0.907 68 V CB 2.163 34.064 31.823 0.130 0.000 0.994 68 V HN 0.307 nan 8.190 nan 0.000 0.442 69 T N 7.781 122.380 114.554 0.075 0.000 2.985 69 T HA 0.519 4.869 4.350 0.000 0.000 0.315 69 T C -0.465 174.259 174.700 0.040 0.000 1.001 69 T CA -0.094 62.073 62.100 0.110 0.000 1.016 69 T CB 0.547 69.416 68.868 0.002 0.000 0.993 69 T HN 0.522 nan 8.240 nan 0.000 0.454 70 I N 2.323 122.948 120.570 0.090 0.000 2.499 70 I HA 0.676 4.846 4.170 0.000 0.000 0.296 70 I C 0.748 176.876 176.117 0.017 0.000 0.992 70 I CA -0.472 60.782 61.300 -0.077 0.000 1.297 70 I CB 1.624 39.505 38.000 -0.199 0.000 1.410 70 I HN 0.495 nan 8.210 nan 0.000 0.507 71 T N 3.249 117.828 114.554 0.042 0.000 2.821 71 T HA 0.804 5.154 4.350 0.000 0.000 0.306 71 T C -1.770 173.034 174.700 0.173 0.000 1.313 71 T CA -0.504 61.645 62.100 0.083 0.000 1.012 71 T CB 1.769 70.656 68.868 0.031 0.000 1.298 71 T HN 0.806 nan 8.240 nan 0.000 0.502 72 A N 1.860 124.772 122.820 0.154 0.000 2.475 72 A HA 0.731 5.051 4.320 0.000 0.000 0.301 72 A C -1.598 176.088 177.584 0.170 0.000 1.059 72 A CA -0.600 51.542 52.037 0.175 0.000 0.710 72 A CB 1.959 21.017 19.000 0.098 0.000 1.288 72 A HN 0.734 nan 8.150 nan 0.000 0.408 73 D N 0.384 120.899 120.400 0.191 0.000 2.425 73 D HA 0.425 5.065 4.640 0.000 0.000 0.240 73 D C 0.600 176.951 176.300 0.085 0.000 1.080 73 D CA -0.185 53.909 54.000 0.157 0.000 0.836 73 D CB 2.052 43.008 40.800 0.261 0.000 1.125 73 D HN 0.540 nan 8.370 nan 0.000 0.525 74 E N 1.636 121.874 120.200 0.063 0.000 2.033 74 E HA -0.135 4.215 4.350 0.000 0.000 0.189 74 E C 1.689 178.307 176.600 0.030 0.000 0.979 74 E CA 1.628 58.051 56.400 0.038 0.000 0.802 74 E CB -0.035 29.694 29.700 0.049 0.000 0.763 74 E HN 0.420 nan 8.360 nan 0.000 0.449 75 S N -0.911 114.812 115.700 0.038 0.000 2.389 75 S HA -0.266 4.204 4.470 0.000 0.000 0.231 75 S C 2.187 176.799 174.600 0.019 0.000 1.052 75 S CA 2.062 60.279 58.200 0.028 0.000 1.053 75 S CB -1.186 62.033 63.200 0.031 0.000 0.886 75 S HN 0.360 nan 8.310 nan 0.000 0.456 76 T N 0.569 115.139 114.554 0.027 0.000 3.069 76 T HA 0.213 4.563 4.350 0.000 0.000 0.252 76 T C 0.777 175.469 174.700 -0.013 0.000 1.053 76 T CA 0.930 63.036 62.100 0.011 0.000 0.964 76 T CB -1.024 67.861 68.868 0.028 0.000 1.005 76 T HN 1.244 nan 8.240 nan 0.000 0.532 77 S N 0.389 116.082 115.700 -0.011 0.000 3.549 77 S HA -0.158 4.312 4.470 0.000 0.000 0.366 77 S C -0.020 174.544 174.600 -0.061 0.000 1.012 77 S CA 0.944 59.123 58.200 -0.037 0.000 1.141 77 S CB -2.938 60.229 63.200 -0.055 0.000 0.910 77 S HN 0.589 nan 8.310 nan 0.000 0.471 78 T N 1.721 116.241 114.554 -0.058 0.000 2.771 78 T HA 0.750 5.100 4.350 0.000 0.000 0.281 78 T C 0.173 174.761 174.700 -0.186 0.000 0.982 78 T CA 0.072 62.076 62.100 -0.159 0.000 0.978 78 T CB 1.680 70.415 68.868 -0.221 0.000 0.930 78 T HN 1.037 nan 8.240 nan 0.000 0.447 79 A N 3.250 125.964 122.820 -0.177 0.000 2.305 79 A HA 0.743 5.063 4.320 0.000 0.000 0.322 79 A C -1.298 176.255 177.584 -0.053 0.000 1.187 79 A CA -0.659 51.373 52.037 -0.008 0.000 0.825 79 A CB 0.396 19.468 19.000 0.120 0.000 1.164 79 A HN 0.829 nan 8.150 nan 0.000 0.498 80 Y N 1.903 122.285 120.300 0.137 0.000 2.341 80 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 80 Y C 0.254 176.001 175.900 -0.254 0.000 0.965 80 Y CA -0.716 57.370 58.100 -0.023 0.000 1.108 80 Y CB 1.911 40.334 38.460 -0.060 0.000 1.180 80 Y HN 0.607 nan 8.280 nan 0.000 0.458 81 M N 4.374 123.634 119.600 -0.567 0.000 2.101 81 M HA 0.376 4.856 4.480 0.000 0.000 0.340 81 M C -1.250 174.726 176.300 -0.541 0.000 1.057 81 M CA -0.138 54.603 55.300 -0.930 0.000 0.984 81 M CB 0.905 32.204 32.600 -2.168 0.000 1.560 81 M HN 0.827 nan 8.290 nan 0.000 0.435 82 E N 3.456 123.456 120.200 -0.333 0.000 2.202 82 E HA 0.620 4.970 4.350 0.000 0.000 0.272 82 E C -1.724 174.748 176.600 -0.214 0.000 0.951 82 E CA -0.785 55.474 56.400 -0.236 0.000 0.813 82 E CB 2.412 32.024 29.700 -0.147 0.000 1.151 82 E HN 0.639 nan 8.360 nan 0.000 0.398 83 L N 1.686 122.792 121.223 -0.195 0.000 2.470 83 L HA 0.450 4.790 4.340 0.000 0.000 0.268 83 L C -1.111 175.703 176.870 -0.093 0.000 0.964 83 L CA -0.042 54.716 54.840 -0.136 0.000 0.839 83 L CB 2.026 43.978 42.059 -0.178 0.000 1.276 83 L HN 0.447 nan 8.230 nan 0.000 0.403 84 S N 1.004 116.677 115.700 -0.046 0.000 2.795 84 S HA 0.593 5.063 4.470 0.000 0.000 0.308 84 S C -0.085 174.517 174.600 0.003 0.000 1.098 84 S CA -0.023 58.160 58.200 -0.029 0.000 0.934 84 S CB 1.516 64.697 63.200 -0.031 0.000 1.300 84 S HN 0.971 nan 8.310 nan 0.000 0.566 85 S N 0.462 116.165 115.700 0.005 0.000 3.524 85 S HA -0.159 4.311 4.470 0.000 0.000 0.377 85 S C -0.326 174.295 174.600 0.035 0.000 0.949 85 S CA -0.055 58.156 58.200 0.019 0.000 1.264 85 S CB -1.770 61.445 63.200 0.025 0.000 0.918 85 S HN 0.441 nan 8.310 nan 0.000 0.517 86 L N 2.382 123.620 121.223 0.025 0.000 2.361 86 L HA 0.418 4.758 4.340 0.000 0.000 0.278 86 L C 1.033 177.932 176.870 0.047 0.000 1.113 86 L CA 0.134 54.996 54.840 0.038 0.000 0.849 86 L CB 0.559 42.628 42.059 0.018 0.000 1.155 86 L HN 0.437 nan 8.230 nan 0.000 0.452 87 R N 0.742 121.281 120.500 0.065 0.000 3.076 87 R HA 0.279 4.619 4.340 0.000 0.000 0.239 87 R C 0.949 177.290 176.300 0.069 0.000 1.392 87 R CA -0.722 55.414 56.100 0.061 0.000 1.044 87 R CB 1.194 31.529 30.300 0.059 0.000 1.389 87 R HN 0.423 nan 8.270 nan 0.000 0.498 88 S N 0.189 115.926 115.700 0.061 0.000 2.484 88 S HA -0.170 4.300 4.470 0.000 0.000 0.250 88 S C 0.111 174.757 174.600 0.077 0.000 0.995 88 S CA 1.866 60.105 58.200 0.064 0.000 0.967 88 S CB -0.084 63.147 63.200 0.051 0.000 0.752 88 S HN 0.487 nan 8.310 nan 0.000 0.517 89 E N -1.251 119.000 120.200 0.087 0.000 2.794 89 E HA 0.143 4.493 4.350 0.000 0.000 0.203 89 E C 0.262 176.939 176.600 0.128 0.000 0.953 89 E CA -0.162 56.296 56.400 0.097 0.000 1.284 89 E CB 0.309 30.058 29.700 0.081 0.000 1.077 89 E HN 0.136 nan 8.360 nan 0.000 0.508 90 D N 1.178 121.665 120.400 0.145 0.000 2.310 90 D HA -0.060 4.580 4.640 0.000 0.000 0.212 90 D C 0.161 176.608 176.300 0.245 0.000 0.965 90 D CA 0.911 55.037 54.000 0.209 0.000 0.879 90 D CB 0.055 40.963 40.800 0.179 0.000 0.921 90 D HN 0.059 nan 8.370 nan 0.000 0.510 91 T N 1.441 116.100 114.554 0.174 0.000 2.738 91 T HA 0.320 4.670 4.350 0.000 0.000 0.277 91 T C 0.172 174.964 174.700 0.153 0.000 0.981 91 T CA 0.163 62.361 62.100 0.164 0.000 1.211 91 T CB 0.375 69.316 68.868 0.123 0.000 0.932 91 T HN 0.128 nan 8.240 nan 0.000 0.522 92 A N 3.530 126.468 122.820 0.197 0.000 2.564 92 A HA 0.674 4.994 4.320 0.000 0.000 0.291 92 A C -0.954 176.686 177.584 0.093 0.000 1.102 92 A CA -0.792 51.282 52.037 0.063 0.000 0.660 92 A CB 1.010 19.914 19.000 -0.160 0.000 1.283 92 A HN 0.517 nan 8.150 nan 0.000 0.430 93 V N 0.868 120.769 119.914 -0.022 0.000 2.465 93 V HA 0.401 4.521 4.120 0.000 0.000 0.279 93 V C -1.206 174.798 176.094 -0.150 0.000 1.045 93 V CA 0.040 62.306 62.300 -0.058 0.000 0.938 93 V CB 0.514 32.253 31.823 -0.141 0.000 0.986 93 V HN 0.629 nan 8.190 nan 0.000 0.467 94 Y N 4.395 124.624 120.300 -0.119 0.000 2.334 94 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 94 Y C -0.314 175.599 175.900 0.022 0.000 0.960 94 Y CA -0.717 57.402 58.100 0.032 0.000 1.164 94 Y CB 1.024 39.516 38.460 0.054 0.000 1.155 94 Y HN 0.526 nan 8.280 nan 0.000 0.478 95 Y N 1.998 122.453 120.300 0.258 0.000 2.387 95 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 95 Y C 0.404 176.172 175.900 -0.221 0.000 1.067 95 Y CA -1.216 56.947 58.100 0.104 0.000 1.114 95 Y CB 1.154 39.748 38.460 0.222 0.000 1.208 95 Y HN 0.682 nan 8.280 nan 0.000 0.458 96 c N 1.060 119.399 118.600 -0.435 0.000 2.370 96 c HA 0.994 5.564 4.570 0.000 0.000 0.354 96 c C 0.006 173.654 174.090 -0.736 0.000 1.218 96 c CA -0.712 54.989 56.329 -1.046 0.000 2.154 96 c CB -0.054 41.538 42.510 -1.530 0.000 2.391 96 c HN 0.982 nan 8.230 nan 0.000 0.540 97 A N 3.214 125.516 122.820 -0.863 0.000 2.515 97 A HA 0.934 5.254 4.320 0.000 0.000 0.298 97 A C -0.715 176.518 177.584 -0.584 0.000 1.059 97 A CA -0.631 50.878 52.037 -0.880 0.000 0.698 97 A CB 1.453 19.477 19.000 -1.626 0.000 1.289 97 A HN 1.090 nan 8.150 nan 0.000 0.404 98 R N 1.197 121.464 120.500 -0.390 0.000 2.584 98 R HA 0.509 4.849 4.340 0.000 0.000 0.276 98 R C -1.839 174.450 176.300 -0.018 0.000 1.046 98 R CA -0.495 55.497 56.100 -0.180 0.000 0.906 98 R CB 1.240 31.496 30.300 -0.074 0.000 1.215 98 R HN 0.759 nan 8.270 nan 0.000 0.449 99 Y N 3.627 124.028 120.300 0.169 0.000 2.326 99 Y HA 0.341 4.891 4.550 0.000 0.000 0.333 99 Y C 0.198 176.379 175.900 0.468 0.000 1.240 99 Y CA 0.272 58.495 58.100 0.205 0.000 1.365 99 Y CB 0.823 39.254 38.460 -0.049 0.000 1.289 99 Y HN 0.462 nan 8.280 nan 0.000 0.548 100 F N -0.395 119.761 119.950 0.344 0.000 2.668 100 F HA 0.653 5.180 4.527 0.000 0.000 0.309 100 F C -1.620 174.306 175.800 0.211 0.000 1.117 100 F CA -1.549 56.614 58.000 0.272 0.000 0.951 100 F CB 1.408 40.484 39.000 0.126 0.000 1.323 100 F HN 0.098 nan 8.300 nan 0.000 0.451 101 M N 3.136 122.886 119.600 0.250 0.000 2.066 101 M HA 0.292 4.772 4.480 0.000 0.000 0.340 101 M C 0.066 176.389 176.300 0.039 0.000 1.053 101 M CA -0.258 55.098 55.300 0.094 0.000 0.983 101 M CB 1.701 34.389 32.600 0.148 0.000 1.520 101 M HN 1.026 nan 8.290 nan 0.000 0.428 102 S N 3.049 118.686 115.700 -0.105 0.000 2.696 102 S HA 0.155 4.625 4.470 0.000 0.000 0.172 102 S C 0.643 175.030 174.600 -0.355 0.000 0.767 102 S CA 0.117 58.143 58.200 -0.290 0.000 0.856 102 S CB -0.273 62.610 63.200 -0.529 0.000 0.782 102 S HN 0.627 nan 8.310 nan 0.000 0.582 103 Y N 3.071 123.330 120.300 -0.068 0.000 2.960 103 Y HA 0.503 5.053 4.550 0.000 0.000 0.393 103 Y C 0.827 176.540 175.900 -0.313 0.000 1.118 103 Y CA -0.690 57.294 58.100 -0.193 0.000 1.850 103 Y CB -0.790 37.508 38.460 -0.270 0.000 1.827 103 Y HN 0.433 nan 8.280 nan 0.000 0.463 104 K N -2.423 117.946 120.400 -0.051 0.000 3.580 104 K HA -0.272 4.048 4.320 0.000 0.000 0.288 104 K C 0.051 176.718 176.600 0.112 0.000 1.160 104 K CA 1.637 57.928 56.287 0.007 0.000 1.053 104 K CB -1.196 31.307 32.500 0.004 0.000 1.362 104 K HN 0.476 nan 8.250 nan 0.000 0.436 105 H N 0.045 119.155 119.070 0.067 0.000 2.597 105 H HA 0.355 4.911 4.556 0.000 0.000 0.370 105 H C 0.204 175.513 175.328 -0.032 0.000 1.281 105 H CA -0.488 55.581 56.048 0.036 0.000 1.422 105 H CB 0.389 30.205 29.762 0.090 0.000 1.524 105 H HN 0.056 nan 8.280 nan 0.000 0.607 106 L N 0.723 121.993 121.223 0.078 0.000 2.360 106 L HA 0.457 4.798 4.340 0.000 0.000 0.271 106 L C -0.357 176.457 176.870 -0.094 0.000 1.057 106 L CA -0.117 54.699 54.840 -0.040 0.000 0.803 106 L CB 1.204 43.228 42.059 -0.059 0.000 1.207 106 L HN 0.847 nan 8.230 nan 0.000 0.445 107 S N 1.258 116.821 115.700 -0.227 0.000 2.535 107 S HA 0.585 5.055 4.470 0.000 0.000 0.272 107 S C -1.906 172.603 174.600 -0.151 0.000 1.149 107 S CA -0.981 57.073 58.200 -0.244 0.000 0.888 107 S CB 1.580 64.500 63.200 -0.466 0.000 1.110 107 S HN 0.715 nan 8.310 nan 0.000 0.463 108 D N 1.075 121.536 120.400 0.103 0.000 2.492 108 D HA 0.255 4.895 4.640 0.000 0.000 0.248 108 D C -1.241 175.271 176.300 0.353 0.000 1.101 108 D CA -0.374 53.730 54.000 0.173 0.000 0.840 108 D CB 0.927 41.574 40.800 -0.255 0.000 1.209 108 D HN 0.566 nan 8.370 nan 0.000 0.524 109 Y N 1.904 122.417 120.300 0.355 0.000 2.377 109 Y HA 0.296 4.846 4.550 0.000 0.000 0.330 109 Y C -0.535 175.440 175.900 0.124 0.000 1.108 109 Y CA -0.212 58.062 58.100 0.289 0.000 1.308 109 Y CB 0.688 39.254 38.460 0.177 0.000 1.216 109 Y HN 0.370 nan 8.280 nan 0.000 0.518 110 W N 3.584 124.734 121.300 -0.250 0.000 2.512 110 W HA 0.555 5.215 4.660 0.000 0.000 0.335 110 W C 0.328 176.792 176.519 -0.091 0.000 1.088 110 W CA -0.708 56.539 57.345 -0.164 0.000 1.236 110 W CB 1.215 30.542 29.460 -0.221 0.000 1.307 110 W HN 0.731 nan 8.180 nan 0.000 0.567 111 G N 1.554 110.466 108.800 0.186 0.000 2.634 111 G HA2 0.106 4.066 3.960 0.000 0.000 0.255 111 G HA3 0.106 4.066 3.960 0.000 0.000 0.255 111 G C 0.787 175.840 174.900 0.254 0.000 1.205 111 G CA -0.413 44.786 45.100 0.164 0.000 0.884 111 G HN 0.587 nan 8.290 nan 0.000 0.549 112 Q N 0.152 120.036 119.800 0.141 0.000 2.364 112 Q HA 0.128 4.468 4.340 0.000 0.000 0.209 112 Q C 0.948 176.974 176.000 0.044 0.000 0.977 112 Q CA 1.094 56.964 55.803 0.112 0.000 0.885 112 Q CB -0.521 28.249 28.738 0.054 0.000 0.941 112 Q HN 1.822 nan 8.270 nan 0.000 0.464 113 G N 0.902 109.659 108.800 -0.072 0.000 2.721 113 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 113 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 113 G C -0.486 174.290 174.900 -0.207 0.000 1.236 113 G CA -0.140 44.688 45.100 -0.454 0.000 0.786 113 G HN 0.697 nan 8.290 nan 0.000 0.616 114 T N -0.716 113.751 114.554 -0.145 0.000 2.841 114 T HA 0.631 4.981 4.350 0.000 0.000 0.285 114 T C -0.256 174.435 174.700 -0.015 0.000 0.991 114 T CA -0.591 61.476 62.100 -0.055 0.000 0.966 114 T CB 1.676 70.538 68.868 -0.009 0.000 0.962 114 T HN 1.817 nan 8.240 nan 0.000 0.438 115 L N 4.963 126.165 121.223 -0.034 0.000 2.290 115 L HA 0.672 5.012 4.340 0.000 0.000 0.284 115 L C -0.832 176.040 176.870 0.002 0.000 1.078 115 L CA -0.158 54.684 54.840 0.003 0.000 0.815 115 L CB 0.873 42.911 42.059 -0.035 0.000 1.162 115 L HN 0.646 nan 8.230 nan 0.000 0.435 116 V N 4.279 124.234 119.914 0.068 0.000 2.357 116 V HA 0.476 4.596 4.120 0.000 0.000 0.284 116 V C 0.072 176.195 176.094 0.048 0.000 1.018 116 V CA -0.516 61.787 62.300 0.005 0.000 0.841 116 V CB 1.288 33.048 31.823 -0.104 0.000 0.991 116 V HN 0.858 nan 8.190 nan 0.000 0.437 117 T N 4.380 118.937 114.554 0.006 0.000 2.794 117 T HA 0.611 4.961 4.350 0.000 0.000 0.280 117 T C -0.246 174.488 174.700 0.058 0.000 0.987 117 T CA -0.477 61.640 62.100 0.028 0.000 0.993 117 T CB 1.690 70.531 68.868 -0.045 0.000 0.939 117 T HN 0.385 nan 8.240 nan 0.000 0.449 118 V N 3.249 123.220 119.914 0.096 0.000 2.378 118 V HA 0.794 4.914 4.120 0.000 0.000 0.288 118 V C 0.025 176.203 176.094 0.141 0.000 1.016 118 V CA -0.716 61.645 62.300 0.101 0.000 0.840 118 V CB 0.697 32.569 31.823 0.082 0.000 0.994 118 V HN 1.111 nan 8.190 nan 0.000 0.431 119 S N 2.355 118.154 115.700 0.165 0.000 2.615 119 S HA 0.477 4.947 4.470 0.000 0.000 0.269 119 S C 0.371 175.048 174.600 0.128 0.000 1.161 119 S CA 0.047 58.351 58.200 0.173 0.000 0.817 119 S CB 1.820 65.196 63.200 0.294 0.000 1.131 119 S HN 0.844 nan 8.310 nan 0.000 0.467 120 S N 0.100 115.846 115.700 0.076 0.000 2.556 120 S HA 0.499 4.969 4.470 0.000 0.000 0.216 120 S C 0.913 175.520 174.600 0.012 0.000 0.970 120 S CA 0.080 58.305 58.200 0.043 0.000 0.912 120 S CB -0.475 62.737 63.200 0.020 0.000 0.790 120 S HN 1.352 nan 8.310 nan 0.000 0.504 121 A N 2.661 125.468 122.820 -0.022 0.000 2.511 121 A HA 0.523 4.843 4.320 0.000 0.000 0.242 121 A C 0.693 178.247 177.584 -0.050 0.000 1.069 121 A CA -0.420 51.508 52.037 -0.182 0.000 0.763 121 A CB -0.033 18.624 19.000 -0.571 0.000 1.001 121 A HN 0.539 nan 8.150 nan 0.000 0.498 122 S N 1.846 117.508 115.700 -0.063 0.000 2.580 122 S HA 0.379 4.849 4.470 0.000 0.000 0.274 122 S C 0.300 175.027 174.600 0.212 0.000 1.329 122 S CA -0.465 57.775 58.200 0.066 0.000 1.036 122 S CB 0.517 63.734 63.200 0.028 0.000 0.919 122 S HN 0.698 nan 8.310 nan 0.000 0.515 123 T N 2.787 117.493 114.554 0.253 0.000 2.834 123 T HA 0.253 4.603 4.350 0.000 0.000 0.298 123 T C 0.020 174.873 174.700 0.255 0.000 0.966 123 T CA -0.081 62.213 62.100 0.324 0.000 1.141 123 T CB 0.057 69.061 68.868 0.227 0.000 0.905 123 T HN 0.588 nan 8.240 nan 0.000 0.535 124 K N 2.231 122.811 120.400 0.300 0.000 2.471 124 K HA 0.530 4.850 4.320 0.000 0.000 0.252 124 K C 0.363 177.050 176.600 0.144 0.000 0.938 124 K CA -0.684 55.715 56.287 0.187 0.000 0.796 124 K CB 1.452 34.035 32.500 0.138 0.000 1.161 124 K HN 0.757 nan 8.250 nan 0.000 0.425 125 G N 3.890 112.751 108.800 0.102 0.000 2.594 125 G HA2 0.236 4.196 3.960 0.000 0.000 0.243 125 G HA3 0.236 4.196 3.960 0.000 0.000 0.243 125 G C -2.383 172.496 174.900 -0.036 0.000 1.229 125 G CA -0.871 44.236 45.100 0.012 0.000 0.843 125 G HN 0.426 nan 8.290 nan 0.000 0.578 126 P HA 0.252 nan 4.420 nan 0.000 0.276 126 P C -0.544 176.709 177.300 -0.079 0.000 1.244 126 P CA -0.426 62.653 63.100 -0.035 0.000 0.801 126 P CB 1.364 32.991 31.700 -0.121 0.000 1.006 127 S N 0.194 115.834 115.700 -0.100 0.000 2.462 127 S HA 0.415 4.885 4.470 0.000 0.000 0.294 127 S C -0.133 174.188 174.600 -0.464 0.000 1.144 127 S CA -0.625 57.387 58.200 -0.313 0.000 1.088 127 S CB 0.788 63.797 63.200 -0.318 0.000 1.009 127 S HN 0.198 nan 8.310 nan 0.000 0.484 128 V N 4.266 123.842 119.914 -0.563 0.000 2.378 128 V HA 0.506 4.626 4.120 0.000 0.000 0.288 128 V C -1.063 174.732 176.094 -0.498 0.000 1.016 128 V CA -0.593 61.462 62.300 -0.408 0.000 0.840 128 V CB 0.216 31.905 31.823 -0.223 0.000 0.994 128 V HN 0.730 nan 8.190 nan 0.000 0.431 129 F N 6.036 125.998 119.950 0.020 0.000 2.480 129 F HA 0.643 5.170 4.527 0.000 0.000 0.329 129 F C -2.104 173.719 175.800 0.039 0.000 1.091 129 F CA -2.935 55.080 58.000 0.026 0.000 0.972 129 F CB 1.870 40.886 39.000 0.027 0.000 1.150 129 F HN 0.277 nan 8.300 nan 0.000 0.467 130 P HA 0.232 nan 4.420 nan 0.000 0.280 130 P C -0.988 176.411 177.300 0.165 0.000 1.244 130 P CA -0.081 63.126 63.100 0.179 0.000 0.784 130 P CB 1.066 32.857 31.700 0.151 0.000 0.913 131 L N 2.806 124.125 121.223 0.161 0.000 2.283 131 L HA 0.616 4.956 4.340 0.000 0.000 0.281 131 L C 0.464 177.385 176.870 0.085 0.000 1.033 131 L CA -0.596 54.308 54.840 0.107 0.000 0.848 131 L CB 1.105 43.220 42.059 0.093 0.000 1.226 131 L HN 0.371 nan 8.230 nan 0.000 0.429 132 A N 5.112 127.969 122.820 0.062 0.000 2.355 132 A HA 0.959 5.280 4.320 0.000 0.000 0.324 132 A C -2.373 175.220 177.584 0.016 0.000 1.117 132 A CA -1.190 50.872 52.037 0.040 0.000 0.785 132 A CB 0.964 19.998 19.000 0.057 0.000 1.254 132 A HN 0.464 nan 8.150 nan 0.000 0.453 133 P HA 0.269 nan 4.420 nan 0.000 0.278 133 P C 0.752 178.054 177.300 0.003 0.000 1.266 133 P CA -0.147 62.950 63.100 -0.005 0.000 0.807 133 P CB 1.312 33.001 31.700 -0.017 0.000 1.094 134 S N -0.642 115.059 115.700 0.001 0.000 2.489 134 S HA -0.018 4.452 4.470 0.000 0.000 0.228 134 S C 0.999 175.603 174.600 0.007 0.000 0.995 134 S CA 1.085 59.288 58.200 0.005 0.000 0.934 134 S CB -0.547 62.654 63.200 0.001 0.000 0.771 134 S HN 0.557 nan 8.310 nan 0.000 0.522 135 S N 0.797 116.500 115.700 0.005 0.000 1.665 135 S HA -0.163 4.307 4.470 0.000 0.000 0.254 135 S C 0.039 174.641 174.600 0.003 0.000 0.760 135 S CA 0.867 59.071 58.200 0.007 0.000 1.531 135 S CB -1.434 61.772 63.200 0.011 0.000 0.735 135 S HN 0.924 nan 8.310 nan 0.000 0.487 136 K N 1.935 122.336 120.400 0.003 0.000 2.187 136 K HA 0.707 5.027 4.320 0.000 0.000 0.242 136 K C 0.239 176.838 176.600 -0.002 0.000 1.179 136 K CA 0.698 56.985 56.287 0.001 0.000 1.097 136 K CB 0.889 33.390 32.500 0.001 0.000 1.634 136 K HN 0.344 nan 8.250 nan 0.000 0.335 137 S N 0.910 116.608 115.700 -0.004 0.000 1.936 137 S HA -0.022 4.448 4.470 0.000 0.000 0.184 137 S C -0.557 174.037 174.600 -0.009 0.000 0.757 137 S CA -0.297 57.899 58.200 -0.007 0.000 1.740 137 S CB 0.214 63.410 63.200 -0.007 0.000 1.156 137 S HN 0.489 nan 8.310 nan 0.000 0.474 138 T N 1.573 116.122 114.554 -0.009 0.000 2.824 138 T HA 0.748 5.098 4.350 0.000 0.000 0.280 138 T C -1.252 173.443 174.700 -0.009 0.000 0.995 138 T CA -0.099 61.994 62.100 -0.012 0.000 1.009 138 T CB 1.657 70.517 68.868 -0.014 0.000 0.955 138 T HN 0.161 nan 8.240 nan 0.000 0.452 139 S N 1.523 117.217 115.700 -0.011 0.000 2.614 139 S HA 0.650 5.120 4.470 0.000 0.000 0.288 139 S C 0.101 174.696 174.600 -0.008 0.000 1.137 139 S CA 0.090 58.286 58.200 -0.007 0.000 0.992 139 S CB 1.449 64.646 63.200 -0.006 0.000 1.026 139 S HN 1.253 nan 8.310 nan 0.000 0.486 140 G N 2.055 110.852 108.800 -0.005 0.000 2.756 140 G HA2 0.158 4.118 3.960 0.000 0.000 0.272 140 G HA3 0.158 4.118 3.960 0.000 0.000 0.272 140 G C 0.991 175.889 174.900 -0.005 0.000 1.128 140 G CA 0.170 45.268 45.100 -0.004 0.000 1.145 140 G HN 1.887 nan 8.290 nan 0.000 0.545 141 G N -1.076 107.722 108.800 -0.003 0.000 2.256 141 G HA2 0.019 3.979 3.960 0.000 0.000 0.279 141 G HA3 0.019 3.979 3.960 0.000 0.000 0.279 141 G C 0.750 175.646 174.900 -0.007 0.000 0.998 141 G CA 1.965 47.064 45.100 -0.002 0.000 0.720 141 G HN 2.143 nan 8.290 nan 0.000 0.521 142 T N -1.200 113.346 114.554 -0.014 0.000 2.900 142 T HA 0.848 5.198 4.350 0.000 0.000 0.303 142 T C -0.728 173.951 174.700 -0.036 0.000 1.142 142 T CA 0.668 62.753 62.100 -0.025 0.000 1.007 142 T CB 1.652 70.506 68.868 -0.022 0.000 1.156 142 T HN 1.792 nan 8.240 nan 0.000 0.490 143 A N 1.589 124.373 122.820 -0.059 0.000 2.577 143 A HA 0.827 5.147 4.320 0.000 0.000 0.297 143 A C -1.111 176.405 177.584 -0.114 0.000 1.060 143 A CA -0.336 51.658 52.037 -0.072 0.000 0.697 143 A CB 1.050 20.010 19.000 -0.065 0.000 1.281 143 A HN 1.312 nan 8.150 nan 0.000 0.402 144 A N 1.215 123.975 122.820 -0.100 0.000 2.304 144 A HA 0.845 5.165 4.320 0.000 0.000 0.323 144 A C -0.593 176.915 177.584 -0.127 0.000 1.195 144 A CA -0.371 51.594 52.037 -0.121 0.000 0.826 144 A CB 0.221 19.178 19.000 -0.073 0.000 1.184 144 A HN 1.988 nan 8.150 nan 0.000 0.496 145 L N 0.088 121.199 121.223 -0.187 0.000 2.409 145 L HA 1.084 5.424 4.340 0.000 0.000 0.255 145 L C 0.171 176.980 176.870 -0.102 0.000 1.027 145 L CA -0.178 54.585 54.840 -0.129 0.000 0.834 145 L CB 1.236 43.199 42.059 -0.160 0.000 1.426 145 L HN 1.134 nan 8.230 nan 0.000 0.411 146 G N -1.532 107.343 108.800 0.126 0.000 2.494 146 G HA2 0.548 4.508 3.960 0.000 0.000 0.308 146 G HA3 0.548 4.508 3.960 0.000 0.000 0.308 146 G C -1.993 173.201 174.900 0.489 0.000 1.263 146 G CA -0.405 44.933 45.100 0.397 0.000 0.840 146 G HN 0.772 nan 8.290 nan 0.000 0.479 147 c N -0.064 118.785 118.600 0.415 0.000 2.396 147 c HA 0.646 5.216 4.570 0.000 0.000 0.321 147 c C -0.250 173.938 174.090 0.164 0.000 1.233 147 c CA -0.561 55.887 56.329 0.197 0.000 1.440 147 c CB 0.389 42.906 42.510 0.012 0.000 2.110 147 c HN 0.741 nan 8.230 nan 0.000 0.473 148 L N 5.271 126.591 121.223 0.162 0.000 2.278 148 L HA 0.539 4.880 4.340 0.000 0.000 0.287 148 L C -0.363 176.596 176.870 0.149 0.000 1.072 148 L CA 0.458 55.402 54.840 0.173 0.000 0.819 148 L CB 0.753 42.952 42.059 0.233 0.000 1.176 148 L HN 0.521 nan 8.230 nan 0.000 0.435 149 V N 5.690 125.689 119.914 0.143 0.000 2.277 149 V HA 0.381 4.501 4.120 0.000 0.000 0.269 149 V C 0.028 176.270 176.094 0.246 0.000 1.036 149 V CA -0.657 61.717 62.300 0.124 0.000 0.821 149 V CB 0.640 32.509 31.823 0.077 0.000 1.052 149 V HN 0.773 nan 8.190 nan 0.000 0.462 150 K N 3.545 124.064 120.400 0.197 0.000 2.244 150 K HA 0.502 4.822 4.320 0.000 0.000 0.260 150 K C -0.303 176.404 176.600 0.179 0.000 0.951 150 K CA -0.152 56.263 56.287 0.213 0.000 0.826 150 K CB 0.958 33.642 32.500 0.305 0.000 1.108 150 K HN 0.489 nan 8.250 nan 0.000 0.433 151 D N 2.690 123.150 120.400 0.100 0.000 2.760 151 D HA -0.222 4.418 4.640 0.000 0.000 0.244 151 D C -1.255 175.092 176.300 0.079 0.000 1.123 151 D CA 1.339 55.363 54.000 0.040 0.000 0.719 151 D CB -1.446 39.392 40.800 0.062 0.000 1.045 151 D HN 0.564 nan 8.370 nan 0.000 0.426 152 Y N -1.473 118.860 120.300 0.054 0.000 2.587 152 Y HA 0.813 5.363 4.550 0.000 0.000 0.337 152 Y C -0.852 175.179 175.900 0.218 0.000 1.065 152 Y CA -1.679 56.408 58.100 -0.021 0.000 1.126 152 Y CB 1.635 39.914 38.460 -0.301 0.000 1.279 152 Y HN -0.016 nan 8.280 nan 0.000 0.489 153 F N 3.291 123.378 119.950 0.228 0.000 2.650 153 F HA 0.645 5.172 4.527 0.000 0.000 0.310 153 F C -3.029 173.034 175.800 0.438 0.000 1.112 153 F CA -2.049 56.157 58.000 0.343 0.000 0.986 153 F CB 2.408 41.510 39.000 0.168 0.000 1.285 153 F HN 0.448 nan 8.300 nan 0.000 0.440 154 P HA 0.232 nan 4.420 nan 0.000 0.310 154 P C -0.914 176.374 177.300 -0.020 0.000 1.309 154 P CA -0.243 62.360 63.100 -0.827 0.000 0.769 154 P CB 1.018 32.128 31.700 -0.984 0.000 1.327 155 E N 0.202 120.242 120.200 -0.266 0.000 2.425 155 E HA 0.124 4.474 4.350 0.000 0.000 0.258 155 E C -1.792 174.742 176.600 -0.110 0.000 1.151 155 E CA -0.749 55.546 56.400 -0.175 0.000 0.958 155 E CB -0.544 28.927 29.700 -0.382 0.000 0.968 155 E HN 0.410 nan 8.360 nan 0.000 0.451 156 P HA 0.305 nan 4.420 nan 0.000 0.285 156 P C -0.723 176.534 177.300 -0.070 0.000 1.285 156 P CA -0.562 62.496 63.100 -0.070 0.000 0.854 156 P CB 1.218 32.871 31.700 -0.077 0.000 1.180 157 V N -0.089 119.751 119.914 -0.124 0.000 2.769 157 V HA 0.497 4.617 4.120 0.000 0.000 0.312 157 V C -0.070 175.959 176.094 -0.109 0.000 1.061 157 V CA -0.252 61.926 62.300 -0.203 0.000 0.931 157 V CB 2.231 33.750 31.823 -0.506 0.000 1.010 157 V HN 0.583 nan 8.190 nan 0.000 0.433 158 T N 3.202 117.695 114.554 -0.101 0.000 2.812 158 T HA 0.626 4.976 4.350 0.000 0.000 0.282 158 T C -0.970 173.687 174.700 -0.072 0.000 0.990 158 T CA -0.275 61.788 62.100 -0.062 0.000 0.960 158 T CB 1.422 70.256 68.868 -0.056 0.000 0.948 158 T HN 0.376 nan 8.240 nan 0.000 0.438 159 V N 3.669 123.560 119.914 -0.038 0.000 2.444 159 V HA 0.740 4.861 4.120 0.000 0.000 0.294 159 V C 0.068 176.137 176.094 -0.042 0.000 1.022 159 V CA -0.831 61.422 62.300 -0.079 0.000 0.850 159 V CB 1.620 33.417 31.823 -0.043 0.000 0.992 159 V HN 0.955 nan 8.190 nan 0.000 0.426 160 S N 3.741 119.367 115.700 -0.123 0.000 2.600 160 S HA 0.805 5.275 4.470 0.000 0.000 0.300 160 S C -1.606 172.903 174.600 -0.151 0.000 1.087 160 S CA -0.642 57.543 58.200 -0.024 0.000 0.965 160 S CB 1.740 64.940 63.200 0.001 0.000 1.089 160 S HN 0.526 nan 8.310 nan 0.000 0.496 161 W N 1.160 122.491 121.300 0.052 0.000 2.632 161 W HA 0.519 5.180 4.660 0.000 0.000 0.328 161 W C -0.024 176.534 176.519 0.065 0.000 1.044 161 W CA -0.350 57.039 57.345 0.073 0.000 1.225 161 W CB 0.802 30.323 29.460 0.102 0.000 1.396 161 W HN 0.827 nan 8.180 nan 0.000 0.499 162 N N 1.895 120.757 118.700 0.269 0.000 2.714 162 N HA -0.239 4.501 4.740 0.000 0.000 0.252 162 N C 0.125 175.687 175.510 0.087 0.000 1.014 162 N CA 1.630 54.771 53.050 0.152 0.000 0.735 162 N CB -1.691 36.887 38.487 0.153 0.000 0.924 162 N HN 0.560 nan 8.380 nan 0.000 0.540 163 S N -2.922 112.808 115.700 0.049 0.000 3.533 163 S HA -0.154 4.316 4.470 0.000 0.000 0.347 163 S C 1.429 176.054 174.600 0.040 0.000 1.101 163 S CA 1.830 60.044 58.200 0.024 0.000 1.009 163 S CB -1.606 61.602 63.200 0.013 0.000 0.916 163 S HN 1.645 nan 8.310 nan 0.000 0.496 164 G N -0.323 108.519 108.800 0.071 0.000 2.217 164 G HA2 -0.134 3.826 3.960 0.000 0.000 0.246 164 G HA3 -0.134 3.826 3.960 0.000 0.000 0.246 164 G C 0.905 175.854 174.900 0.083 0.000 0.990 164 G CA 0.867 46.012 45.100 0.076 0.000 0.627 164 G HN 1.730 nan 8.290 nan 0.000 0.522 165 A N -0.768 122.103 122.820 0.083 0.000 2.015 165 A HA 0.540 4.860 4.320 0.000 0.000 0.219 165 A C 1.209 178.846 177.584 0.089 0.000 1.163 165 A CA 1.770 53.850 52.037 0.071 0.000 0.646 165 A CB 0.018 19.051 19.000 0.055 0.000 0.806 165 A HN 1.452 nan 8.150 nan 0.000 0.448 166 L N -1.578 119.727 121.223 0.137 0.000 2.319 166 L HA 0.615 4.955 4.340 0.000 0.000 0.281 166 L C 0.483 177.440 176.870 0.145 0.000 1.005 166 L CA 0.457 55.384 54.840 0.145 0.000 0.828 166 L CB 1.955 44.137 42.059 0.205 0.000 1.227 166 L HN 0.016 nan 8.230 nan 0.000 0.415 167 T N 0.855 115.463 114.554 0.089 0.000 2.992 167 T HA 0.149 4.499 4.350 0.000 0.000 0.255 167 T C 0.412 175.130 174.700 0.031 0.000 0.938 167 T CA 0.478 62.623 62.100 0.074 0.000 0.895 167 T CB 0.149 69.056 68.868 0.066 0.000 1.221 167 T HN 0.543 nan 8.240 nan 0.000 0.512 168 S N 0.852 116.564 115.700 0.019 0.000 2.498 168 S HA 0.447 4.917 4.470 0.000 0.000 0.281 168 S C 1.175 175.757 174.600 -0.029 0.000 1.265 168 S CA 0.914 59.113 58.200 -0.002 0.000 1.071 168 S CB -0.354 62.849 63.200 0.005 0.000 0.894 168 S HN 0.993 nan 8.310 nan 0.000 0.491 169 G N 3.306 112.084 108.800 -0.036 0.000 2.212 169 G HA2 -0.179 3.781 3.960 0.000 0.000 0.255 169 G HA3 -0.179 3.781 3.960 0.000 0.000 0.255 169 G C -0.203 174.654 174.900 -0.070 0.000 1.062 169 G CA 0.020 45.090 45.100 -0.050 0.000 0.815 169 G HN 0.954 nan 8.290 nan 0.000 0.497 170 V N 1.376 121.262 119.914 -0.046 0.000 2.398 170 V HA 0.653 4.773 4.120 0.000 0.000 0.286 170 V C -0.068 176.064 176.094 0.063 0.000 1.026 170 V CA -0.915 61.370 62.300 -0.024 0.000 0.868 170 V CB 1.797 33.635 31.823 0.026 0.000 0.982 170 V HN 0.475 nan 8.190 nan 0.000 0.443 171 H N 2.705 121.791 119.070 0.028 0.000 2.906 171 H HA 0.473 5.029 4.556 0.000 0.000 0.324 171 H C -0.714 174.696 175.328 0.137 0.000 0.973 171 H CA -0.468 55.574 56.048 -0.010 0.000 1.321 171 H CB 1.714 31.414 29.762 -0.103 0.000 1.535 171 H HN 0.589 nan 8.280 nan 0.000 0.518 172 T N 6.855 121.656 114.554 0.411 0.000 2.743 172 T HA 0.295 4.645 4.350 0.000 0.000 0.292 172 T C 0.236 175.129 174.700 0.322 0.000 0.972 172 T CA -0.323 62.008 62.100 0.384 0.000 0.967 172 T CB -0.186 68.838 68.868 0.262 0.000 0.926 172 T HN 0.272 nan 8.240 nan 0.000 0.459 173 F N 3.801 123.830 119.950 0.133 0.000 2.389 173 F HA 0.357 4.884 4.527 0.000 0.000 0.337 173 F C -1.563 174.298 175.800 0.102 0.000 1.112 173 F CA -2.422 55.619 58.000 0.067 0.000 1.192 173 F CB 0.335 39.313 39.000 -0.037 0.000 1.185 173 F HN 0.338 nan 8.300 nan 0.000 0.552 174 P HA 0.047 nan 4.420 nan 0.000 0.267 174 P C -0.854 176.571 177.300 0.208 0.000 1.201 174 P CA -0.198 63.012 63.100 0.183 0.000 0.775 174 P CB 0.413 32.198 31.700 0.141 0.000 0.854 175 A N 2.363 125.296 122.820 0.188 0.000 2.366 175 A HA 0.367 4.687 4.320 0.000 0.000 0.249 175 A C -0.168 177.546 177.584 0.216 0.000 1.084 175 A CA -0.330 51.841 52.037 0.222 0.000 0.794 175 A CB 0.271 19.415 19.000 0.239 0.000 1.034 175 A HN 0.443 nan 8.150 nan 0.000 0.491 176 V N 2.414 122.446 119.914 0.197 0.000 2.472 176 V HA 0.525 4.645 4.120 0.000 0.000 0.290 176 V C -0.712 175.466 176.094 0.139 0.000 1.037 176 V CA -0.773 61.613 62.300 0.144 0.000 0.908 176 V CB 1.357 33.227 31.823 0.078 0.000 0.985 176 V HN 0.854 nan 8.190 nan 0.000 0.454 177 L N 6.950 128.214 121.223 0.069 0.000 2.268 177 L HA 0.469 4.809 4.340 0.000 0.000 0.289 177 L C 0.312 177.103 176.870 -0.133 0.000 1.064 177 L CA 0.430 55.169 54.840 -0.169 0.000 0.824 177 L CB 0.882 42.826 42.059 -0.191 0.000 1.202 177 L HN 0.797 nan 8.230 nan 0.000 0.433 178 Q N 1.944 121.648 119.800 -0.160 0.000 2.443 178 Q HA 0.146 4.486 4.340 0.000 0.000 0.232 178 Q C 1.338 177.271 176.000 -0.110 0.000 1.026 178 Q CA 0.449 56.190 55.803 -0.104 0.000 0.924 178 Q CB 0.614 29.296 28.738 -0.094 0.000 1.256 178 Q HN 0.818 nan 8.270 nan 0.000 0.519 179 S N -0.228 115.427 115.700 -0.075 0.000 2.442 179 S HA -0.203 4.267 4.470 0.000 0.000 0.236 179 S C 1.828 176.376 174.600 -0.086 0.000 1.007 179 S CA 1.185 59.343 58.200 -0.070 0.000 0.965 179 S CB -0.398 62.773 63.200 -0.048 0.000 0.773 179 S HN 0.718 nan 8.310 nan 0.000 0.504 180 S N 1.214 116.858 115.700 -0.093 0.000 2.474 180 S HA 0.248 4.718 4.470 0.000 0.000 0.235 180 S C 1.759 176.271 174.600 -0.146 0.000 0.997 180 S CA 0.772 58.911 58.200 -0.101 0.000 0.949 180 S CB -0.953 62.196 63.200 -0.085 0.000 0.766 180 S HN 1.412 nan 8.310 nan 0.000 0.517 181 G N 0.275 108.965 108.800 -0.184 0.000 2.157 181 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 181 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 181 G C -0.135 174.575 174.900 -0.316 0.000 0.979 181 G CA 0.266 45.212 45.100 -0.258 0.000 0.650 181 G HN 0.562 nan 8.290 nan 0.000 0.529 182 L N -0.423 120.646 121.223 -0.258 0.000 2.334 182 L HA 0.732 5.072 4.340 0.000 0.000 0.272 182 L C 0.438 177.081 176.870 -0.378 0.000 1.020 182 L CA -1.622 53.086 54.840 -0.220 0.000 0.812 182 L CB 0.941 42.934 42.059 -0.111 0.000 1.264 182 L HN 0.051 nan 8.230 nan 0.000 0.439 183 Y N -0.142 119.951 120.300 -0.346 0.000 2.354 183 Y HA 0.466 5.016 4.550 0.000 0.000 0.322 183 Y C 0.417 175.994 175.900 -0.539 0.000 1.253 183 Y CA -0.143 57.641 58.100 -0.526 0.000 1.272 183 Y CB 1.704 39.651 38.460 -0.855 0.000 1.255 183 Y HN 0.458 nan 8.280 nan 0.000 0.500 184 S N 2.394 118.067 115.700 -0.045 0.000 2.549 184 S HA 0.755 5.225 4.470 0.000 0.000 0.280 184 S C -1.547 173.179 174.600 0.209 0.000 1.109 184 S CA -0.828 57.432 58.200 0.101 0.000 0.905 184 S CB 1.871 65.120 63.200 0.082 0.000 1.081 184 S HN 0.615 nan 8.310 nan 0.000 0.477 185 L N 0.723 122.111 121.223 0.275 0.000 2.479 185 L HA 0.869 5.209 4.340 0.000 0.000 0.255 185 L C -1.616 175.367 176.870 0.190 0.000 1.026 185 L CA -0.286 54.703 54.840 0.248 0.000 0.842 185 L CB 2.076 44.322 42.059 0.312 0.000 1.444 185 L HN 0.673 nan 8.230 nan 0.000 0.409 186 S N 1.055 116.861 115.700 0.176 0.000 2.541 186 S HA 0.590 5.060 4.470 0.000 0.000 0.280 186 S C -1.276 173.484 174.600 0.267 0.000 1.112 186 S CA -0.533 57.756 58.200 0.150 0.000 0.925 186 S CB 1.838 65.038 63.200 0.001 0.000 1.067 186 S HN 0.646 nan 8.310 nan 0.000 0.479 187 S N 1.876 117.763 115.700 0.311 0.000 2.473 187 S HA 0.797 5.267 4.470 0.000 0.000 0.307 187 S C -0.555 174.319 174.600 0.458 0.000 1.094 187 S CA -0.589 57.888 58.200 0.461 0.000 1.070 187 S CB 0.477 64.002 63.200 0.541 0.000 1.019 187 S HN 0.746 nan 8.310 nan 0.000 0.480 188 V N 2.342 122.455 119.914 0.331 0.000 2.960 188 V HA 0.929 5.049 4.120 0.000 0.000 0.315 188 V C -0.895 175.091 176.094 -0.180 0.000 1.087 188 V CA -0.785 61.562 62.300 0.078 0.000 0.982 188 V CB 1.610 33.474 31.823 0.068 0.000 1.039 188 V HN 0.591 nan 8.190 nan 0.000 0.437 189 V N 1.546 121.173 119.914 -0.478 0.000 2.588 189 V HA 0.590 4.710 4.120 0.000 0.000 0.304 189 V C 0.282 176.156 176.094 -0.366 0.000 1.042 189 V CA -0.085 61.898 62.300 -0.528 0.000 0.877 189 V CB 1.959 33.230 31.823 -0.919 0.000 0.996 189 V HN 1.153 nan 8.190 nan 0.000 0.425 190 T N 1.856 116.275 114.554 -0.225 0.000 2.749 190 T HA 0.672 5.022 4.350 0.000 0.000 0.295 190 T C -0.266 174.321 174.700 -0.189 0.000 0.936 190 T CA -0.497 61.501 62.100 -0.171 0.000 1.060 190 T CB 1.108 69.925 68.868 -0.085 0.000 0.904 190 T HN 1.012 nan 8.240 nan 0.000 0.500 191 V N 0.192 119.977 119.914 -0.214 0.000 3.001 191 V HA 0.839 4.959 4.120 0.000 0.000 0.314 191 V C -3.080 172.965 176.094 -0.082 0.000 1.099 191 V CA -3.369 58.819 62.300 -0.188 0.000 0.989 191 V CB 1.609 33.161 31.823 -0.451 0.000 1.040 191 V HN 0.597 nan 8.190 nan 0.000 0.434 192 P HA 0.302 nan 4.420 nan 0.000 0.268 192 P C 0.724 178.029 177.300 0.009 0.000 1.205 192 P CA 0.175 63.281 63.100 0.009 0.000 0.771 192 P CB 1.012 32.734 31.700 0.038 0.000 0.858 193 S N 1.445 117.146 115.700 0.002 0.000 2.368 193 S HA -0.155 4.315 4.470 0.000 0.000 0.225 193 S C 1.920 176.534 174.600 0.022 0.000 1.030 193 S CA 1.992 60.195 58.200 0.005 0.000 0.999 193 S CB -0.808 62.392 63.200 0.000 0.000 0.844 193 S HN 0.685 nan 8.310 nan 0.000 0.459 194 S N 1.965 117.680 115.700 0.026 0.000 2.359 194 S HA -0.109 4.361 4.470 0.000 0.000 0.224 194 S C 1.403 176.031 174.600 0.046 0.000 1.035 194 S CA 1.138 59.356 58.200 0.030 0.000 1.018 194 S CB -0.694 62.522 63.200 0.025 0.000 0.876 194 S HN 0.552 nan 8.310 nan 0.000 0.448 195 S N 0.824 116.563 115.700 0.066 0.000 3.812 195 S HA 0.494 4.964 4.470 0.000 0.000 0.195 195 S C 0.454 175.148 174.600 0.157 0.000 1.460 195 S CA -0.697 57.562 58.200 0.098 0.000 1.052 195 S CB -0.064 63.203 63.200 0.111 0.000 1.385 195 S HN 0.475 nan 8.310 nan 0.000 0.490 196 L N 1.528 122.819 121.223 0.114 0.000 2.416 196 L HA 0.444 4.784 4.340 0.000 0.000 0.188 196 L C 2.052 179.007 176.870 0.140 0.000 1.145 196 L CA 0.706 55.619 54.840 0.121 0.000 0.826 196 L CB -0.295 41.797 42.059 0.055 0.000 1.064 196 L HN 0.649 nan 8.230 nan 0.000 0.490 197 G N -1.837 107.017 108.800 0.091 0.000 3.448 197 G HA2 0.073 4.033 3.960 0.000 0.000 0.261 197 G HA3 0.073 4.033 3.960 0.000 0.000 0.261 197 G C 0.950 175.891 174.900 0.069 0.000 1.173 197 G CA 0.701 45.850 45.100 0.082 0.000 0.835 197 G HN 0.466 nan 8.290 nan 0.000 0.534 198 T N -4.039 110.557 114.554 0.070 0.000 3.125 198 T HA 0.215 4.565 4.350 0.000 0.000 0.252 198 T C 0.953 175.666 174.700 0.022 0.000 0.981 198 T CA -0.191 61.934 62.100 0.041 0.000 1.069 198 T CB 0.034 68.921 68.868 0.032 0.000 1.091 198 T HN 0.051 nan 8.240 nan 0.000 0.460 199 Q N 2.152 121.966 119.800 0.025 0.000 2.395 199 Q HA 0.240 4.580 4.340 0.000 0.000 0.271 199 Q C -0.630 175.273 176.000 -0.162 0.000 1.026 199 Q CA 0.613 56.360 55.803 -0.093 0.000 0.900 199 Q CB 0.823 29.501 28.738 -0.100 0.000 1.266 199 Q HN 0.391 nan 8.270 nan 0.000 0.430 200 T N 3.612 117.991 114.554 -0.290 0.000 2.771 200 T HA 0.390 4.740 4.350 0.000 0.000 0.291 200 T C -0.946 173.516 174.700 -0.397 0.000 0.954 200 T CA -0.158 61.821 62.100 -0.203 0.000 1.045 200 T CB 0.077 68.885 68.868 -0.099 0.000 0.917 200 T HN 0.261 nan 8.240 nan 0.000 0.484 201 Y N 2.710 123.094 120.300 0.141 0.000 2.349 201 Y HA 0.524 5.074 4.550 0.000 0.000 0.324 201 Y C -0.053 176.027 175.900 0.300 0.000 1.005 201 Y CA -0.992 57.258 58.100 0.250 0.000 1.240 201 Y CB 0.729 39.334 38.460 0.241 0.000 1.117 201 Y HN 0.502 nan 8.280 nan 0.000 0.463 202 I N 3.804 124.577 120.570 0.339 0.000 2.441 202 I HA 0.454 4.624 4.170 0.000 0.000 0.295 202 I C -0.192 175.886 176.117 -0.065 0.000 0.994 202 I CA -0.893 60.485 61.300 0.130 0.000 1.144 202 I CB 1.198 39.224 38.000 0.045 0.000 1.314 202 I HN 0.673 nan 8.210 nan 0.000 0.445 203 c N 3.482 121.816 118.600 -0.443 0.000 2.358 203 c HA 0.604 5.174 4.570 0.000 0.000 0.342 203 c C -0.392 173.407 174.090 -0.486 0.000 1.234 203 c CA -0.756 55.007 56.329 -0.944 0.000 1.969 203 c CB 0.044 41.545 42.510 -1.680 0.000 2.346 203 c HN 0.840 nan 8.230 nan 0.000 0.525 204 N N 2.433 120.880 118.700 -0.422 0.000 2.511 204 N HA 0.530 5.271 4.740 0.000 0.000 0.249 204 N C -1.002 174.381 175.510 -0.213 0.000 0.971 204 N CA -0.425 52.484 53.050 -0.235 0.000 0.938 204 N CB 1.758 40.156 38.487 -0.148 0.000 1.131 204 N HN 0.646 nan 8.380 nan 0.000 0.505 205 V N 2.053 121.855 119.914 -0.185 0.000 2.427 205 V HA 0.366 4.486 4.120 0.000 0.000 0.286 205 V C -0.035 175.990 176.094 -0.114 0.000 1.034 205 V CA -0.763 61.442 62.300 -0.158 0.000 0.893 205 V CB 1.219 32.942 31.823 -0.167 0.000 0.982 205 V HN 0.716 nan 8.190 nan 0.000 0.452 206 N N 1.952 120.592 118.700 -0.100 0.000 2.296 206 N HA 0.498 5.239 4.740 0.000 0.000 0.294 206 N C -1.332 174.145 175.510 -0.054 0.000 1.033 206 N CA -0.623 52.385 53.050 -0.071 0.000 0.839 206 N CB 1.313 39.758 38.487 -0.069 0.000 1.395 206 N HN 0.895 nan 8.380 nan 0.000 0.479 207 H N 3.238 122.218 119.070 -0.150 0.000 2.761 207 H HA 0.282 4.838 4.556 0.000 0.000 0.263 207 H C 0.165 175.432 175.328 -0.103 0.000 1.292 207 H CA -0.560 55.386 56.048 -0.170 0.000 1.540 207 H CB 0.457 30.089 29.762 -0.217 0.000 1.569 207 H HN 0.451 nan 8.280 nan 0.000 0.510 208 K N 2.961 123.171 120.400 -0.317 0.000 2.074 208 K HA -0.068 4.252 4.320 0.000 0.000 0.209 208 K C -1.002 175.410 176.600 -0.315 0.000 1.048 208 K CA 1.107 57.245 56.287 -0.248 0.000 0.926 208 K CB -1.277 31.118 32.500 -0.175 0.000 0.713 208 K HN 0.519 nan 8.250 nan 0.000 0.444 209 P HA -0.148 nan 4.420 nan 0.000 0.217 209 P C 1.253 178.450 177.300 -0.170 0.000 1.148 209 P CA 1.863 64.754 63.100 -0.348 0.000 0.834 209 P CB -0.027 31.416 31.700 -0.428 0.000 0.783 210 S N -3.512 112.103 115.700 -0.141 0.000 2.523 210 S HA 0.125 4.595 4.470 0.000 0.000 0.217 210 S C 0.525 175.144 174.600 0.031 0.000 0.996 210 S CA -0.105 58.136 58.200 0.069 0.000 0.921 210 S CB -1.062 62.302 63.200 0.272 0.000 0.829 210 S HN 0.071 nan 8.310 nan 0.000 0.495 211 N N 1.051 119.733 118.700 -0.030 0.000 2.738 211 N HA -0.122 4.618 4.740 0.000 0.000 0.249 211 N C -1.114 174.398 175.510 0.003 0.000 1.047 211 N CA 0.909 53.944 53.050 -0.026 0.000 0.707 211 N CB -1.713 36.761 38.487 -0.022 0.000 0.937 211 N HN 0.403 nan 8.380 nan 0.000 0.545 212 T N 0.644 115.217 114.554 0.032 0.000 2.829 212 T HA 0.445 4.795 4.350 0.000 0.000 0.282 212 T C 0.271 174.969 174.700 -0.003 0.000 0.990 212 T CA -0.282 61.835 62.100 0.029 0.000 1.028 212 T CB 1.708 70.613 68.868 0.062 0.000 0.951 212 T HN 0.057 nan 8.240 nan 0.000 0.460 213 K N 1.912 122.297 120.400 -0.024 0.000 2.345 213 K HA 0.702 5.022 4.320 0.000 0.000 0.255 213 K C -1.401 175.165 176.600 -0.057 0.000 0.934 213 K CA -0.641 55.619 56.287 -0.045 0.000 0.801 213 K CB 1.901 34.376 32.500 -0.043 0.000 1.137 213 K HN 0.301 nan 8.250 nan 0.000 0.424 214 V N 3.041 122.906 119.914 -0.081 0.000 2.577 214 V HA 0.285 4.405 4.120 0.000 0.000 0.303 214 V C -1.240 174.787 176.094 -0.112 0.000 1.042 214 V CA -0.988 61.255 62.300 -0.095 0.000 0.872 214 V CB 1.923 33.676 31.823 -0.116 0.000 0.998 214 V HN 0.719 nan 8.190 nan 0.000 0.423 215 D N 3.627 123.970 120.400 -0.095 0.000 2.256 215 D HA 0.552 5.192 4.640 0.000 0.000 0.240 215 D C -0.350 175.896 176.300 -0.090 0.000 1.062 215 D CA -0.435 53.504 54.000 -0.102 0.000 0.832 215 D CB 2.116 42.873 40.800 -0.071 0.000 1.135 215 D HN 0.400 nan 8.370 nan 0.000 0.484 216 K N 1.247 121.580 120.400 -0.111 0.000 2.413 216 K HA 0.244 4.564 4.320 0.000 0.000 0.257 216 K C -0.677 175.909 176.600 -0.022 0.000 0.946 216 K CA -0.773 55.474 56.287 -0.067 0.000 0.823 216 K CB 1.267 33.719 32.500 -0.078 0.000 1.109 216 K HN 0.076 nan 8.250 nan 0.000 0.427 217 K N 4.401 124.815 120.400 0.024 0.000 2.292 217 K HA 0.108 4.428 4.320 0.000 0.000 0.290 217 K C 0.133 176.805 176.600 0.119 0.000 1.083 217 K CA -0.218 56.114 56.287 0.074 0.000 0.918 217 K CB 0.478 33.012 32.500 0.057 0.000 1.089 217 K HN 0.482 nan 8.250 nan 0.000 0.473 218 V N 2.953 122.986 119.914 0.198 0.000 2.788 218 V HA -0.005 4.116 4.120 0.000 0.000 0.251 218 V C 0.396 176.612 176.094 0.204 0.000 1.068 218 V CA 1.107 63.543 62.300 0.225 0.000 1.090 218 V CB -0.323 31.703 31.823 0.338 0.000 0.710 218 V HN 0.719 nan 8.190 nan 0.000 0.467 219 E N -0.059 120.278 120.200 0.228 0.000 2.343 219 E HA 0.338 4.688 4.350 0.000 0.000 0.278 219 E C -2.875 173.808 176.600 0.137 0.000 0.910 219 E CA -1.742 54.773 56.400 0.192 0.000 0.757 219 E CB 2.394 32.260 29.700 0.276 0.000 1.218 219 E HN 0.012 nan 8.360 nan 0.000 0.435 220 P HA 0.290 nan 4.420 nan 0.000 0.214 220 P C -0.525 176.816 177.300 0.068 0.000 1.849 220 P CA 0.117 63.266 63.100 0.082 0.000 1.022 220 P CB 0.017 31.753 31.700 0.061 0.000 1.912 221 K N 0.000 120.446 120.400 0.076 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 nan 56.287 nan 0.000 0.838 221 K CB 0.000 nan 32.500 nan 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543