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 1hh6_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 1 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 1 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 2 D N 0.221 120.444 120.400 -0.294 0.000 2.337 2 D HA 0.488 5.128 4.640 -0.000 0.000 0.238 2 D C -0.989 174.897 176.300 -0.691 0.000 1.331 2 D CA -0.344 53.143 54.000 -0.854 0.000 0.967 2 D CB 1.170 41.248 40.800 -1.203 0.000 1.382 2 D HN 0.209 nan 8.370 nan 0.000 0.549 3 Q N 1.143 120.726 119.800 -0.362 0.000 2.340 3 Q HA 0.679 5.019 4.340 -0.000 0.000 0.276 3 Q C -2.050 173.935 176.000 -0.026 0.000 1.048 3 Q CA -0.532 55.165 55.803 -0.178 0.000 0.832 3 Q CB 2.270 30.935 28.738 -0.122 0.000 1.373 3 Q HN 0.569 nan 8.270 nan 0.000 0.409 4 L N 2.922 124.139 121.223 -0.010 0.000 2.406 4 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 4 L C -0.943 175.927 176.870 0.001 0.000 0.980 4 L CA -0.560 54.289 54.840 0.015 0.000 0.831 4 L CB 2.185 44.263 42.059 0.031 0.000 1.253 4 L HN 0.565 nan 8.230 nan 0.000 0.406 5 Q N 3.442 123.231 119.800 -0.018 0.000 2.331 5 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 5 Q C -1.215 174.785 176.000 -0.000 0.000 1.006 5 Q CA -0.657 55.143 55.803 -0.005 0.000 0.818 5 Q CB 2.967 31.693 28.738 -0.019 0.000 1.276 5 Q HN 0.516 nan 8.270 nan 0.000 0.450 6 Q N 0.771 120.591 119.800 0.034 0.000 2.226 6 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 6 Q C -0.203 175.838 176.000 0.068 0.000 0.962 6 Q CA -0.677 55.163 55.803 0.062 0.000 0.887 6 Q CB 1.661 30.460 28.738 0.101 0.000 1.282 6 Q HN 0.696 nan 8.270 nan 0.000 0.449 7 S N 0.136 115.889 115.700 0.089 0.000 2.580 7 S HA 0.256 4.726 4.470 -0.000 0.000 0.266 7 S C 0.605 175.249 174.600 0.073 0.000 1.354 7 S CA -0.523 57.724 58.200 0.078 0.000 1.008 7 S CB 0.250 63.507 63.200 0.096 0.000 0.898 7 S HN 0.721 nan 8.310 nan 0.000 0.555 8 G N -0.254 108.580 108.800 0.057 0.000 2.684 8 G HA2 0.489 4.449 3.960 -0.000 0.000 0.255 8 G HA3 0.489 4.449 3.960 -0.000 0.000 0.255 8 G C 0.248 175.180 174.900 0.053 0.000 1.219 8 G CA -0.496 44.633 45.100 0.048 0.000 0.901 8 G HN 1.217 nan 8.290 nan 0.000 0.548 9 A N -0.084 122.763 122.820 0.044 0.000 2.520 9 A HA 0.413 4.733 4.320 -0.000 0.000 0.235 9 A C 0.362 177.977 177.584 0.052 0.000 1.065 9 A CA 0.333 52.399 52.037 0.048 0.000 0.764 9 A CB 0.167 19.185 19.000 0.030 0.000 1.002 9 A HN 0.552 nan 8.150 nan 0.000 0.502 10 E N 0.594 120.833 120.200 0.065 0.000 2.210 10 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 10 E C -1.580 175.070 176.600 0.083 0.000 0.883 10 E CA -0.752 55.687 56.400 0.065 0.000 0.761 10 E CB 2.013 31.747 29.700 0.057 0.000 1.156 10 E HN 0.455 nan 8.360 nan 0.000 0.412 11 L N 3.611 124.886 121.223 0.088 0.000 2.324 11 L HA 0.400 4.739 4.340 -0.000 0.000 0.274 11 L C -1.506 175.429 176.870 0.108 0.000 1.012 11 L CA -0.680 54.237 54.840 0.127 0.000 0.859 11 L CB 1.178 43.329 42.059 0.153 0.000 1.224 11 L HN 0.228 nan 8.230 nan 0.000 0.429 12 V N 4.727 124.701 119.914 0.099 0.000 2.823 12 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 12 V C -0.053 176.075 176.094 0.057 0.000 1.072 12 V CA -0.976 61.364 62.300 0.067 0.000 0.937 12 V CB 2.102 33.951 31.823 0.045 0.000 1.013 12 V HN 0.589 nan 8.190 nan 0.000 0.430 13 R N 3.409 123.930 120.500 0.035 0.000 2.582 13 R HA 0.349 4.689 4.340 -0.000 0.000 0.271 13 R C -2.512 173.795 176.300 0.011 0.000 1.078 13 R CA -2.369 53.741 56.100 0.017 0.000 1.127 13 R CB -0.177 30.126 30.300 0.006 0.000 1.038 13 R HN 0.415 nan 8.270 nan 0.000 0.500 14 P HA 0.015 nan 4.420 nan 0.000 0.268 14 P C 0.584 177.881 177.300 -0.004 0.000 1.204 14 P CA 0.509 63.609 63.100 0.001 0.000 0.768 14 P CB 0.562 32.258 31.700 -0.006 0.000 0.842 15 G N 1.207 110.004 108.800 -0.004 0.000 2.217 15 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 15 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 15 G C 0.409 175.303 174.900 -0.010 0.000 0.990 15 G CA 0.194 45.289 45.100 -0.009 0.000 0.627 15 G HN 0.877 nan 8.290 nan 0.000 0.522 16 A N -0.367 122.450 122.820 -0.006 0.000 2.257 16 A HA 0.912 5.231 4.320 -0.000 0.000 0.290 16 A C 0.628 178.204 177.584 -0.013 0.000 1.201 16 A CA 0.843 52.875 52.037 -0.008 0.000 0.863 16 A CB 0.919 19.919 19.000 -0.001 0.000 1.256 16 A HN 1.045 nan 8.150 nan 0.000 0.506 17 S N -2.197 113.492 115.700 -0.019 0.000 2.671 17 S HA 0.749 5.219 4.470 -0.000 0.000 0.299 17 S C -0.833 173.747 174.600 -0.034 0.000 1.116 17 S CA 0.049 58.230 58.200 -0.032 0.000 0.912 17 S CB 1.728 64.905 63.200 -0.039 0.000 1.130 17 S HN 1.674 nan 8.310 nan 0.000 0.501 18 V N -0.462 119.419 119.914 -0.055 0.000 3.120 18 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 18 V C -1.394 174.649 176.094 -0.085 0.000 1.238 18 V CA -0.942 61.324 62.300 -0.057 0.000 1.008 18 V CB 1.855 33.643 31.823 -0.059 0.000 1.064 18 V HN 0.811 nan 8.190 nan 0.000 0.434 19 K N 2.753 123.119 120.400 -0.057 0.000 2.463 19 K HA 0.760 5.080 4.320 -0.000 0.000 0.255 19 K C -1.476 175.127 176.600 0.004 0.000 0.942 19 K CA -0.697 55.561 56.287 -0.050 0.000 0.814 19 K CB 1.724 34.208 32.500 -0.027 0.000 1.122 19 K HN 0.859 nan 8.250 nan 0.000 0.425 20 L N 2.698 123.888 121.223 -0.056 0.000 2.334 20 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 20 L C 0.053 177.022 176.870 0.164 0.000 1.036 20 L CA -0.857 54.000 54.840 0.028 0.000 0.807 20 L CB 1.820 43.853 42.059 -0.044 0.000 1.231 20 L HN 0.724 nan 8.230 nan 0.000 0.438 21 S N 0.135 115.966 115.700 0.218 0.000 2.566 21 S HA 0.599 5.069 4.470 -0.000 0.000 0.298 21 S C -0.813 173.871 174.600 0.141 0.000 1.083 21 S CA -0.811 57.431 58.200 0.070 0.000 0.978 21 S CB 1.981 65.156 63.200 -0.042 0.000 1.073 21 S HN 0.722 nan 8.310 nan 0.000 0.491 22 c N 3.405 121.995 118.600 -0.018 0.000 2.660 22 c HA 0.580 5.150 4.570 -0.000 0.000 0.336 22 c C -0.579 173.429 174.090 -0.136 0.000 1.058 22 c CA -0.667 55.625 56.329 -0.061 0.000 1.368 22 c CB 0.058 42.457 42.510 -0.185 0.000 1.884 22 c HN 0.928 nan 8.230 nan 0.000 0.454 23 K N 3.640 123.962 120.400 -0.131 0.000 2.276 23 K HA 0.607 4.927 4.320 -0.000 0.000 0.283 23 K C 0.038 176.553 176.600 -0.142 0.000 1.044 23 K CA 0.203 56.384 56.287 -0.175 0.000 0.944 23 K CB 1.384 33.803 32.500 -0.135 0.000 1.012 23 K HN 0.883 nan 8.250 nan 0.000 0.472 24 A N 5.794 128.480 122.820 -0.225 0.000 2.292 24 A HA 0.678 4.998 4.320 -0.000 0.000 0.319 24 A C -0.761 176.663 177.584 -0.267 0.000 1.206 24 A CA -0.679 51.262 52.037 -0.160 0.000 0.835 24 A CB 0.446 19.381 19.000 -0.109 0.000 1.164 24 A HN 0.671 nan 8.150 nan 0.000 0.505 25 L N 1.370 122.487 121.223 -0.176 0.000 2.409 25 L HA 0.682 5.022 4.340 -0.000 0.000 0.262 25 L C 1.048 177.855 176.870 -0.105 0.000 0.992 25 L CA -0.095 54.644 54.840 -0.169 0.000 0.817 25 L CB 2.287 44.278 42.059 -0.113 0.000 1.350 25 L HN 1.228 nan 8.230 nan 0.000 0.411 26 G N 1.295 110.039 108.800 -0.093 0.000 2.176 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 26 G C -0.486 174.484 174.900 0.116 0.000 0.979 26 G CA 0.682 45.780 45.100 -0.003 0.000 0.641 26 G HN 0.928 nan 8.290 nan 0.000 0.530 27 Y N -2.022 118.297 120.300 0.032 0.000 2.725 27 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 27 Y C -0.357 175.625 175.900 0.136 0.000 1.242 27 Y CA -2.325 55.823 58.100 0.080 0.000 1.059 27 Y CB 0.651 39.143 38.460 0.053 0.000 1.306 27 Y HN 0.108 nan 8.280 nan 0.000 0.454 28 I N 3.711 124.467 120.570 0.311 0.000 2.329 28 I HA 0.036 4.206 4.170 -0.000 0.000 0.295 28 I C 0.797 177.104 176.117 0.318 0.000 1.109 28 I CA 0.084 61.522 61.300 0.231 0.000 1.297 28 I CB 0.070 38.221 38.000 0.252 0.000 1.433 28 I HN 0.737 nan 8.210 nan 0.000 0.509 29 F N 5.301 125.173 119.950 -0.130 0.000 2.085 29 F HA -0.339 4.188 4.527 -0.000 0.000 0.299 29 F C 2.588 178.457 175.800 0.115 0.000 1.096 29 F CA 2.442 60.410 58.000 -0.053 0.000 1.227 29 F CB -0.413 38.518 39.000 -0.116 0.000 0.983 29 F HN 0.551 nan 8.300 nan 0.000 0.482 30 T N -3.073 111.530 114.554 0.081 0.000 3.284 30 T HA 0.011 4.361 4.350 -0.000 0.000 0.252 30 T C 1.049 175.760 174.700 0.019 0.000 1.144 30 T CA 0.725 62.808 62.100 -0.029 0.000 1.021 30 T CB -0.341 68.572 68.868 0.075 0.000 0.984 30 T HN 0.255 nan 8.240 nan 0.000 0.545 31 D N -0.378 120.047 120.400 0.041 0.000 2.423 31 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 31 D C -0.521 175.519 176.300 -0.433 0.000 1.068 31 D CA 0.239 54.179 54.000 -0.099 0.000 0.860 31 D CB 0.488 41.250 40.800 -0.064 0.000 0.992 31 D HN 0.452 nan 8.370 nan 0.000 0.504 32 Y N 1.157 121.334 120.300 -0.207 0.000 2.536 32 Y HA 0.319 4.869 4.550 -0.000 0.000 0.347 32 Y C 0.496 176.156 175.900 -0.400 0.000 1.000 32 Y CA -1.116 56.829 58.100 -0.259 0.000 1.051 32 Y CB 1.230 39.561 38.460 -0.214 0.000 1.259 32 Y HN -0.322 nan 8.280 nan 0.000 0.468 33 E N 2.285 122.413 120.200 -0.119 0.000 2.349 33 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 33 E C -1.017 175.583 176.600 -0.000 0.000 1.064 33 E CA -0.339 56.002 56.400 -0.098 0.000 0.886 33 E CB 1.327 31.098 29.700 0.118 0.000 1.036 33 E HN 0.416 nan 8.360 nan 0.000 0.413 34 I N 2.107 122.627 120.570 -0.083 0.000 2.465 34 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 34 I C -0.114 175.912 176.117 -0.150 0.000 1.014 34 I CA -0.581 60.683 61.300 -0.061 0.000 1.093 34 I CB 1.180 39.156 38.000 -0.040 0.000 1.267 34 I HN 0.416 nan 8.210 nan 0.000 0.431 35 H N 3.793 122.768 119.070 -0.159 0.000 2.731 35 H HA 0.368 4.924 4.556 -0.000 0.000 0.368 35 H C -1.583 173.607 175.328 -0.230 0.000 1.168 35 H CA -0.539 55.498 56.048 -0.018 0.000 1.181 35 H CB 2.312 32.158 29.762 0.139 0.000 1.743 35 H HN 0.452 nan 8.280 nan 0.000 0.547 36 W N 0.871 122.205 121.300 0.056 0.000 2.702 36 W HA 0.494 5.154 4.660 -0.000 0.000 0.331 36 W C -0.860 175.687 176.519 0.046 0.000 1.049 36 W CA -0.492 56.871 57.345 0.030 0.000 1.230 36 W CB 1.601 31.022 29.460 -0.064 0.000 1.408 36 W HN 0.124 nan 8.180 nan 0.000 0.492 37 V N 2.922 123.068 119.914 0.387 0.000 2.656 37 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 37 V C -0.348 175.939 176.094 0.322 0.000 1.051 37 V CA -1.574 60.944 62.300 0.364 0.000 0.893 37 V CB 1.739 33.873 31.823 0.519 0.000 0.999 37 V HN 0.442 nan 8.190 nan 0.000 0.426 38 K N 3.415 123.908 120.400 0.156 0.000 2.130 38 K HA 0.639 4.959 4.320 -0.000 0.000 0.268 38 K C -0.791 175.822 176.600 0.022 0.000 0.983 38 K CA -0.525 55.721 56.287 -0.068 0.000 0.893 38 K CB 1.484 33.944 32.500 -0.067 0.000 1.066 38 K HN 0.776 nan 8.250 nan 0.000 0.450 39 Q N 2.585 122.329 119.800 -0.092 0.000 2.263 39 Q HA 0.261 4.600 4.340 -0.000 0.000 0.266 39 Q C -1.746 174.242 176.000 -0.020 0.000 1.002 39 Q CA -0.610 55.212 55.803 0.032 0.000 0.790 39 Q CB 1.916 30.746 28.738 0.154 0.000 1.272 39 Q HN 0.838 nan 8.270 nan 0.000 0.435 40 T N 0.754 115.336 114.554 0.047 0.000 2.906 40 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 40 T C -2.324 172.436 174.700 0.100 0.000 1.061 40 T CA -1.765 60.371 62.100 0.059 0.000 1.000 40 T CB 1.617 70.529 68.868 0.075 0.000 1.103 40 T HN 0.251 nan 8.240 nan 0.000 0.486 41 P HA -0.137 nan 4.420 nan 0.000 0.213 41 P C 1.770 179.124 177.300 0.090 0.000 1.176 41 P CA 0.780 63.928 63.100 0.080 0.000 0.919 41 P CB -0.152 31.593 31.700 0.075 0.000 0.791 42 V N -1.236 118.755 119.914 0.128 0.000 2.343 42 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 42 V C 1.845 177.949 176.094 0.016 0.000 1.051 42 V CA 2.126 64.483 62.300 0.095 0.000 1.036 42 V CB -1.384 30.539 31.823 0.166 0.000 0.654 42 V HN 0.220 nan 8.190 nan 0.000 0.451 43 H N -0.816 118.285 119.070 0.051 0.000 2.586 43 H HA 0.487 5.043 4.556 -0.000 0.000 0.273 43 H C 1.294 176.666 175.328 0.073 0.000 0.997 43 H CA 0.199 56.286 56.048 0.065 0.000 1.177 43 H CB 0.106 29.916 29.762 0.080 0.000 1.471 43 H HN 0.493 nan 8.280 nan 0.000 0.538 44 G N 0.720 109.616 108.800 0.161 0.000 2.569 44 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.259 44 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.259 44 G C -0.719 174.269 174.900 0.147 0.000 1.263 44 G CA -0.457 44.717 45.100 0.123 0.000 0.928 44 G HN 0.140 nan 8.290 nan 0.000 0.572 45 L N 1.555 122.863 121.223 0.143 0.000 2.349 45 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 45 L C 0.759 177.761 176.870 0.220 0.000 1.115 45 L CA 0.419 55.368 54.840 0.182 0.000 0.820 45 L CB 0.855 43.019 42.059 0.175 0.000 1.135 45 L HN 0.699 nan 8.230 nan 0.000 0.445 46 E N 2.549 122.899 120.200 0.250 0.000 2.274 46 E HA 0.083 4.433 4.350 -0.000 0.000 0.269 46 E C -1.473 175.310 176.600 0.305 0.000 0.891 46 E CA -0.684 55.891 56.400 0.292 0.000 0.784 46 E CB 1.790 31.678 29.700 0.314 0.000 1.225 46 E HN 0.483 nan 8.360 nan 0.000 0.412 47 W N 5.544 126.944 121.300 0.166 0.000 2.251 47 W HA 0.172 4.832 4.660 -0.000 0.000 0.327 47 W C -0.154 176.425 176.519 0.101 0.000 1.361 47 W CA 0.175 57.603 57.345 0.139 0.000 1.234 47 W CB 0.375 29.913 29.460 0.130 0.000 1.212 47 W HN 0.651 nan 8.180 nan 0.000 0.557 48 I N 4.496 124.646 120.570 -0.702 0.000 2.729 48 I HA 0.382 4.552 4.170 -0.000 0.000 0.256 48 I C 1.381 176.762 176.117 -1.227 0.000 1.115 48 I CA 0.771 61.534 61.300 -0.895 0.000 1.446 48 I CB -0.335 37.208 38.000 -0.763 0.000 1.176 48 I HN 0.584 nan 8.210 nan 0.000 0.446 49 G N -0.395 107.517 108.800 -1.480 0.000 2.316 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 49 G C -1.460 173.240 174.900 -0.334 0.000 1.399 49 G CA -0.082 44.321 45.100 -1.162 0.000 0.833 49 G HN 0.305 nan 8.290 nan 0.000 0.565 50 G N -1.142 107.515 108.800 -0.238 0.000 2.642 50 G HA2 0.740 4.700 3.960 -0.000 0.000 0.293 50 G HA3 0.740 4.700 3.960 -0.000 0.000 0.293 50 G C -1.640 173.054 174.900 -0.344 0.000 1.341 50 G CA -0.634 44.129 45.100 -0.562 0.000 0.916 50 G HN 0.937 nan 8.290 nan 0.000 0.474 51 I N 0.376 120.784 120.570 -0.271 0.000 2.722 51 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 51 I C -1.571 174.500 176.117 -0.077 0.000 1.161 51 I CA -0.850 60.388 61.300 -0.103 0.000 1.032 51 I CB 2.344 40.332 38.000 -0.020 0.000 1.244 51 I HN 0.573 nan 8.210 nan 0.000 0.421 52 H N 8.285 127.299 119.070 -0.092 0.000 2.623 52 H HA 0.424 4.980 4.556 -0.000 0.000 0.299 52 H C -2.161 173.086 175.328 -0.134 0.000 1.052 52 H CA -2.016 53.971 56.048 -0.101 0.000 1.231 52 H CB 1.750 31.474 29.762 -0.063 0.000 1.389 52 H HN 0.257 nan 8.280 nan 0.000 0.469 53 P HA -0.136 nan 4.420 nan 0.000 0.217 53 P C 1.441 178.740 177.300 -0.002 0.000 1.148 53 P CA 1.746 64.682 63.100 -0.274 0.000 0.828 53 P CB 0.199 31.279 31.700 -1.034 0.000 0.783 54 G N -0.300 108.642 108.800 0.237 0.000 2.434 54 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 54 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 54 G C 1.645 176.603 174.900 0.095 0.000 1.202 54 G CA 1.324 46.562 45.100 0.230 0.000 0.788 54 G HN 0.426 nan 8.290 nan 0.000 0.539 55 S N -1.465 114.238 115.700 0.005 0.000 2.524 55 S HA 0.232 4.702 4.470 -0.000 0.000 0.216 55 S C 1.373 175.972 174.600 -0.002 0.000 0.987 55 S CA 1.074 59.221 58.200 -0.088 0.000 0.909 55 S CB 0.148 63.199 63.200 -0.249 0.000 0.781 55 S HN 0.507 nan 8.310 nan 0.000 0.521 56 S N -0.082 115.654 115.700 0.060 0.000 3.084 56 S HA -0.106 4.364 4.470 -0.000 0.000 0.277 56 S C 0.722 175.356 174.600 0.057 0.000 1.295 56 S CA 0.528 58.765 58.200 0.062 0.000 1.170 56 S CB -2.089 61.142 63.200 0.053 0.000 1.412 56 S HN 1.163 nan 8.310 nan 0.000 0.669 57 G N 1.571 110.400 108.800 0.049 0.000 2.491 57 G HA2 0.468 4.428 3.960 -0.000 0.000 0.242 57 G HA3 0.468 4.428 3.960 -0.000 0.000 0.242 57 G C 0.092 175.025 174.900 0.055 0.000 1.266 57 G CA 0.654 45.783 45.100 0.047 0.000 0.844 57 G HN 0.806 nan 8.290 nan 0.000 0.571 58 T N -2.076 112.514 114.554 0.060 0.000 2.883 58 T HA 0.792 5.142 4.350 -0.000 0.000 0.296 58 T C -0.573 174.166 174.700 0.064 0.000 1.117 58 T CA -0.376 61.727 62.100 0.005 0.000 1.006 58 T CB 2.264 71.133 68.868 0.001 0.000 1.191 58 T HN 1.653 nan 8.240 nan 0.000 0.508 59 A N 1.184 124.000 122.820 -0.007 0.000 2.437 59 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 59 A C -1.901 175.710 177.584 0.044 0.000 1.038 59 A CA -0.856 51.305 52.037 0.205 0.000 0.708 59 A CB 0.940 20.161 19.000 0.368 0.000 1.251 59 A HN 0.762 nan 8.150 nan 0.000 0.409 60 Y N 1.131 121.506 120.300 0.125 0.000 2.524 60 Y HA 0.469 5.019 4.550 -0.000 0.000 0.344 60 Y C 0.573 176.453 175.900 -0.032 0.000 1.012 60 Y CA -0.978 57.058 58.100 -0.107 0.000 1.068 60 Y CB 1.545 39.983 38.460 -0.036 0.000 1.249 60 Y HN 0.717 nan 8.280 nan 0.000 0.468 61 N N 2.277 120.931 118.700 -0.077 0.000 2.442 61 N HA -0.036 4.704 4.740 -0.000 0.000 0.265 61 N C 0.938 176.614 175.510 0.278 0.000 1.138 61 N CA 0.396 53.582 53.050 0.226 0.000 0.956 61 N CB 1.088 39.717 38.487 0.236 0.000 1.067 61 N HN 0.896 nan 8.380 nan 0.000 0.474 62 Q N 3.341 123.291 119.800 0.249 0.000 2.197 62 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 62 Q C 1.240 177.294 176.000 0.090 0.000 0.993 62 Q CA 1.730 57.624 55.803 0.153 0.000 0.883 62 Q CB 0.105 28.920 28.738 0.127 0.000 0.916 62 Q HN 0.651 nan 8.270 nan 0.000 0.418 63 K N -0.885 119.572 120.400 0.095 0.000 2.280 63 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 63 K C 0.831 177.243 176.600 -0.314 0.000 1.047 63 K CA 1.040 57.271 56.287 -0.094 0.000 0.942 63 K CB 0.086 32.529 32.500 -0.094 0.000 0.739 63 K HN 0.174 nan 8.250 nan 0.000 0.457 64 F N 0.539 120.503 119.950 0.024 0.000 2.682 64 F HA 0.218 4.745 4.527 -0.000 0.000 0.308 64 F C 0.376 176.143 175.800 -0.055 0.000 1.093 64 F CA -0.444 57.558 58.000 0.004 0.000 1.244 64 F CB 0.537 39.553 39.000 0.025 0.000 1.052 64 F HN -0.338 nan 8.300 nan 0.000 0.573 65 K N 1.293 121.717 120.400 0.041 0.000 2.402 65 K HA 0.210 4.530 4.320 -0.000 0.000 0.279 65 K C 1.072 177.586 176.600 -0.144 0.000 1.082 65 K CA 1.035 57.231 56.287 -0.153 0.000 1.080 65 K CB -0.064 32.381 32.500 -0.091 0.000 0.899 65 K HN 0.494 nan 8.250 nan 0.000 0.469 66 G N 3.118 111.801 108.800 -0.194 0.000 2.201 66 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 66 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 66 G C 0.935 175.787 174.900 -0.081 0.000 0.994 66 G CA 0.110 45.133 45.100 -0.128 0.000 0.644 66 G HN 0.530 nan 8.290 nan 0.000 0.508 67 K N 0.226 120.601 120.400 -0.041 0.000 2.344 67 K HA 0.645 4.965 4.320 -0.000 0.000 0.200 67 K C 1.034 177.658 176.600 0.040 0.000 1.132 67 K CA 1.144 57.437 56.287 0.009 0.000 0.935 67 K CB 0.554 33.076 32.500 0.036 0.000 1.089 67 K HN 0.839 nan 8.250 nan 0.000 0.496 68 A N 0.835 123.704 122.820 0.082 0.000 2.350 68 A HA 0.634 4.954 4.320 -0.000 0.000 0.324 68 A C -0.952 176.679 177.584 0.078 0.000 1.118 68 A CA -0.345 51.728 52.037 0.060 0.000 0.783 68 A CB 1.355 20.408 19.000 0.088 0.000 1.236 68 A HN 0.062 nan 8.150 nan 0.000 0.457 69 T N 2.876 117.452 114.554 0.037 0.000 2.840 69 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 69 T C -0.598 174.134 174.700 0.053 0.000 0.991 69 T CA -0.193 61.966 62.100 0.098 0.000 0.964 69 T CB 0.539 69.408 68.868 0.002 0.000 0.954 69 T HN 0.471 nan 8.240 nan 0.000 0.438 70 L N 4.051 125.360 121.223 0.143 0.000 2.295 70 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 70 L C 0.682 177.602 176.870 0.083 0.000 1.035 70 L CA -0.749 54.086 54.840 -0.009 0.000 0.806 70 L CB 1.359 43.330 42.059 -0.146 0.000 1.214 70 L HN 0.753 nan 8.230 nan 0.000 0.426 71 T N -0.179 114.459 114.554 0.141 0.000 2.883 71 T HA 0.889 5.239 4.350 -0.000 0.000 0.296 71 T C -0.780 174.125 174.700 0.341 0.000 1.117 71 T CA -0.803 61.415 62.100 0.196 0.000 1.006 71 T CB 2.455 71.409 68.868 0.142 0.000 1.191 71 T HN 0.731 nan 8.240 nan 0.000 0.508 72 A N 0.556 123.576 122.820 0.333 0.000 2.539 72 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 72 A C -1.670 176.176 177.584 0.437 0.000 1.073 72 A CA -0.774 51.522 52.037 0.431 0.000 0.700 72 A CB 1.917 21.076 19.000 0.264 0.000 1.296 72 A HN 0.975 nan 8.150 nan 0.000 0.405 73 D N 0.697 121.414 120.400 0.527 0.000 2.469 73 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 73 D C 0.777 177.290 176.300 0.355 0.000 1.173 73 D CA -0.444 53.787 54.000 0.385 0.000 0.882 73 D CB 0.935 41.973 40.800 0.396 0.000 1.129 73 D HN 0.440 nan 8.370 nan 0.000 0.549 74 K N 0.934 121.542 120.400 0.347 0.000 2.015 74 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 74 K C 1.716 178.398 176.600 0.137 0.000 1.052 74 K CA 1.522 58.004 56.287 0.324 0.000 0.937 74 K CB -0.173 32.460 32.500 0.221 0.000 0.719 74 K HN 0.283 nan 8.250 nan 0.000 0.446 75 S N 0.737 116.492 115.700 0.091 0.000 2.420 75 S HA -0.112 4.358 4.470 -0.000 0.000 0.237 75 S C 1.830 176.417 174.600 -0.023 0.000 1.023 75 S CA 1.672 59.892 58.200 0.034 0.000 0.991 75 S CB -0.154 63.070 63.200 0.040 0.000 0.792 75 S HN 0.470 nan 8.310 nan 0.000 0.488 76 S N 0.097 115.769 115.700 -0.046 0.000 2.593 76 S HA 0.157 4.627 4.470 -0.000 0.000 0.236 76 S C 0.596 175.011 174.600 -0.309 0.000 0.991 76 S CA 0.411 58.545 58.200 -0.110 0.000 0.963 76 S CB -0.361 62.826 63.200 -0.021 0.000 0.865 76 S HN 0.547 nan 8.310 nan 0.000 0.488 77 T N -0.504 113.733 114.554 -0.529 0.000 3.639 77 T HA -0.185 4.165 4.350 -0.000 0.000 0.386 77 T C -0.082 173.829 174.700 -1.315 0.000 0.764 77 T CA 1.116 62.369 62.100 -1.412 0.000 1.954 77 T CB -2.872 65.444 68.868 -0.920 0.000 1.755 77 T HN 0.496 nan 8.240 nan 0.000 0.715 78 T N 1.350 115.420 114.554 -0.808 0.000 2.879 78 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 78 T C 0.232 174.814 174.700 -0.196 0.000 0.993 78 T CA -0.120 61.707 62.100 -0.455 0.000 0.975 78 T CB 1.792 70.399 68.868 -0.434 0.000 0.981 78 T HN 0.930 nan 8.240 nan 0.000 0.439 79 A N 2.917 125.693 122.820 -0.073 0.000 2.303 79 A HA 0.905 5.225 4.320 -0.000 0.000 0.317 79 A C -1.081 176.450 177.584 -0.089 0.000 1.149 79 A CA -0.478 51.663 52.037 0.172 0.000 0.822 79 A CB 0.351 19.573 19.000 0.370 0.000 1.131 79 A HN 0.707 nan 8.150 nan 0.000 0.493 80 F N 0.198 120.340 119.950 0.320 0.000 2.563 80 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 80 F C 0.021 175.648 175.800 -0.287 0.000 1.076 80 F CA -0.478 57.571 58.000 0.080 0.000 0.921 80 F CB 2.417 41.430 39.000 0.021 0.000 1.209 80 F HN 0.546 nan 8.300 nan 0.000 0.462 81 M N 3.089 122.400 119.600 -0.482 0.000 2.165 81 M HA 0.389 4.869 4.480 -0.000 0.000 0.283 81 M C -1.696 174.332 176.300 -0.453 0.000 0.978 81 M CA -0.267 54.549 55.300 -0.807 0.000 0.948 81 M CB 1.826 33.352 32.600 -1.791 0.000 1.599 81 M HN 0.799 nan 8.290 nan 0.000 0.450 82 E N 4.279 124.315 120.200 -0.273 0.000 2.179 82 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 82 E C -1.921 174.575 176.600 -0.174 0.000 0.945 82 E CA -0.777 55.511 56.400 -0.187 0.000 0.792 82 E CB 1.444 31.075 29.700 -0.115 0.000 1.125 82 E HN 0.622 nan 8.360 nan 0.000 0.397 83 L N 3.462 124.586 121.223 -0.164 0.000 2.341 83 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 83 L C -0.273 176.555 176.870 -0.070 0.000 1.005 83 L CA -0.473 54.297 54.840 -0.116 0.000 0.818 83 L CB 1.338 43.298 42.059 -0.166 0.000 1.259 83 L HN 0.662 nan 8.230 nan 0.000 0.418 84 S N 0.243 115.918 115.700 -0.042 0.000 2.648 84 S HA 0.698 5.168 4.470 -0.000 0.000 0.305 84 S C 0.058 174.645 174.600 -0.021 0.000 1.094 84 S CA -0.502 57.677 58.200 -0.034 0.000 0.983 84 S CB 1.529 64.707 63.200 -0.038 0.000 1.101 84 S HN 0.534 nan 8.310 nan 0.000 0.514 85 S N 0.406 116.094 115.700 -0.020 0.000 3.608 85 S HA -0.118 4.352 4.470 -0.000 0.000 0.382 85 S C 0.193 174.789 174.600 -0.006 0.000 0.945 85 S CA 0.175 58.366 58.200 -0.015 0.000 1.256 85 S CB -1.971 61.217 63.200 -0.020 0.000 0.913 85 S HN 0.640 nan 8.310 nan 0.000 0.518 86 L N 0.492 121.715 121.223 0.000 0.000 2.485 86 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 86 L C 1.347 178.226 176.870 0.016 0.000 1.207 86 L CA 0.489 55.339 54.840 0.016 0.000 0.855 86 L CB 0.325 42.396 42.059 0.021 0.000 1.114 86 L HN 0.403 nan 8.230 nan 0.000 0.485 87 T N -0.055 114.515 114.554 0.026 0.000 3.541 87 T HA 0.115 4.465 4.350 -0.000 0.000 0.309 87 T C 0.730 175.443 174.700 0.021 0.000 0.973 87 T CA 0.601 62.711 62.100 0.016 0.000 0.993 87 T CB -0.133 68.737 68.868 0.002 0.000 1.206 87 T HN 0.959 nan 8.240 nan 0.000 0.489 88 S N 0.448 116.171 115.700 0.039 0.000 2.025 88 S HA -0.243 4.227 4.470 -0.000 0.000 0.231 88 S C 1.064 175.688 174.600 0.040 0.000 1.075 88 S CA 1.665 59.890 58.200 0.042 0.000 1.586 88 S CB -1.428 61.786 63.200 0.023 0.000 2.055 88 S HN 0.510 nan 8.310 nan 0.000 0.569 89 E N 1.507 121.720 120.200 0.023 0.000 2.478 89 E HA 0.035 4.385 4.350 -0.000 0.000 0.198 89 E C 0.707 177.324 176.600 0.028 0.000 1.046 89 E CA 0.992 57.389 56.400 -0.004 0.000 0.870 89 E CB -0.272 29.411 29.700 -0.029 0.000 0.818 89 E HN 0.812 nan 8.360 nan 0.000 0.527 90 D N -0.162 120.290 120.400 0.086 0.000 2.369 90 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 90 D C 0.024 176.461 176.300 0.229 0.000 1.077 90 D CA 0.099 54.213 54.000 0.189 0.000 0.842 90 D CB 0.378 41.284 40.800 0.176 0.000 0.947 90 D HN -0.157 nan 8.370 nan 0.000 0.509 91 S N 0.937 116.721 115.700 0.140 0.000 2.498 91 S HA 0.464 4.934 4.470 -0.000 0.000 0.281 91 S C 0.332 174.983 174.600 0.086 0.000 1.265 91 S CA -0.201 58.081 58.200 0.138 0.000 1.071 91 S CB 0.904 64.169 63.200 0.108 0.000 0.894 91 S HN 0.378 nan 8.310 nan 0.000 0.491 92 A N 3.331 126.192 122.820 0.069 0.000 2.410 92 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 92 A C -1.455 176.017 177.584 -0.186 0.000 1.077 92 A CA -0.705 51.253 52.037 -0.132 0.000 0.610 92 A CB 0.562 19.341 19.000 -0.369 0.000 1.371 92 A HN 0.516 nan 8.150 nan 0.000 0.510 93 V N 0.589 120.317 119.914 -0.310 0.000 2.472 93 V HA 0.564 4.684 4.120 -0.000 0.000 0.290 93 V C -1.276 174.503 176.094 -0.525 0.000 1.037 93 V CA -0.160 61.958 62.300 -0.302 0.000 0.908 93 V CB 1.020 32.663 31.823 -0.300 0.000 0.985 93 V HN 0.666 nan 8.190 nan 0.000 0.454 94 Y N 3.639 123.814 120.300 -0.210 0.000 2.364 94 Y HA 0.659 5.209 4.550 -0.000 0.000 0.340 94 Y C -0.549 175.283 175.900 -0.113 0.000 0.975 94 Y CA -0.630 57.435 58.100 -0.057 0.000 1.089 94 Y CB 1.666 40.203 38.460 0.127 0.000 1.192 94 Y HN 0.516 nan 8.280 nan 0.000 0.454 95 Y N 1.550 122.077 120.300 0.379 0.000 2.468 95 Y HA 0.574 5.124 4.550 -0.000 0.000 0.342 95 Y C 0.087 175.991 175.900 0.007 0.000 1.021 95 Y CA -1.592 56.665 58.100 0.262 0.000 1.079 95 Y CB 1.424 40.152 38.460 0.447 0.000 1.226 95 Y HN 0.732 nan 8.280 nan 0.000 0.460 96 c N 0.137 118.642 118.600 -0.158 0.000 2.397 96 c HA 0.959 5.529 4.570 -0.000 0.000 0.343 96 c C 0.034 173.883 174.090 -0.401 0.000 1.188 96 c CA -0.562 55.314 56.329 -0.754 0.000 1.992 96 c CB 1.046 42.780 42.510 -1.293 0.000 2.358 96 c HN 0.929 nan 8.230 nan 0.000 0.518 97 T N 0.283 114.541 114.554 -0.493 0.000 2.821 97 T HA 0.480 4.830 4.350 -0.000 0.000 0.306 97 T C -0.057 174.398 174.700 -0.408 0.000 1.313 97 T CA -0.465 61.282 62.100 -0.589 0.000 1.012 97 T CB 1.555 69.631 68.868 -1.319 0.000 1.298 97 T HN 0.909 nan 8.240 nan 0.000 0.502 98 R N 0.991 121.238 120.500 -0.421 0.000 2.509 98 R HA 0.289 4.629 4.340 -0.000 0.000 0.300 98 R C 0.690 176.744 176.300 -0.410 0.000 0.985 98 R CA 0.176 56.068 56.100 -0.347 0.000 1.092 98 R CB -0.222 29.801 30.300 -0.462 0.000 1.237 98 R HN 0.868 nan 8.270 nan 0.000 0.546 99 K N -0.547 119.540 120.400 -0.523 0.000 3.263 99 K HA -0.191 4.129 4.320 -0.000 0.000 0.334 99 K C 0.443 176.823 176.600 -0.366 0.000 0.718 99 K CA 2.055 58.062 56.287 -0.466 0.000 1.468 99 K CB -1.205 31.089 32.500 -0.343 0.000 1.215 99 K HN 0.377 nan 8.250 nan 0.000 0.478 100 D N -0.044 120.108 120.400 -0.413 0.000 2.725 100 D HA -0.007 4.633 4.640 -0.000 0.000 0.269 100 D C 0.604 176.819 176.300 -0.143 0.000 1.018 100 D CA 0.822 54.644 54.000 -0.296 0.000 0.956 100 D CB -0.448 40.082 40.800 -0.450 0.000 1.141 100 D HN 0.148 nan 8.370 nan 0.000 0.478 101 Y N -0.386 119.788 120.300 -0.209 0.000 2.301 101 Y HA 0.455 5.005 4.550 -0.000 0.000 0.325 101 Y C -0.207 175.591 175.900 -0.170 0.000 1.203 101 Y CA -1.444 56.587 58.100 -0.114 0.000 1.255 101 Y CB 0.465 38.834 38.460 -0.152 0.000 1.232 101 Y HN -0.060 nan 8.280 nan 0.000 0.501 102 W N 0.129 121.459 121.300 0.049 0.000 2.819 102 W HA 0.646 5.306 4.660 -0.000 0.000 0.337 102 W C 0.319 176.835 176.519 -0.005 0.000 1.077 102 W CA -1.166 56.159 57.345 -0.033 0.000 1.226 102 W CB 1.695 31.072 29.460 -0.138 0.000 1.419 102 W HN 0.747 nan 8.180 nan 0.000 0.502 103 G N 1.519 110.471 108.800 0.253 0.000 2.651 103 G HA2 0.175 4.135 3.960 -0.000 0.000 0.260 103 G HA3 0.175 4.135 3.960 -0.000 0.000 0.260 103 G C 0.693 175.772 174.900 0.298 0.000 1.216 103 G CA -0.332 44.887 45.100 0.197 0.000 0.913 103 G HN 0.542 nan 8.290 nan 0.000 0.535 104 Q N -0.106 119.827 119.800 0.221 0.000 2.432 104 Q HA 0.237 4.577 4.340 -0.000 0.000 0.205 104 Q C 0.844 177.040 176.000 0.328 0.000 0.945 104 Q CA 0.990 56.931 55.803 0.230 0.000 0.924 104 Q CB -0.328 28.484 28.738 0.123 0.000 1.016 104 Q HN 1.821 nan 8.270 nan 0.000 0.503 105 G N 0.212 109.195 108.800 0.305 0.000 2.690 105 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 105 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 105 G C -0.954 173.954 174.900 0.013 0.000 1.277 105 G CA -0.254 44.861 45.100 0.024 0.000 0.799 105 G HN 0.226 nan 8.290 nan 0.000 0.613 106 T N 1.267 115.821 114.554 -0.001 0.000 2.841 106 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 106 T C -0.112 174.636 174.700 0.080 0.000 0.991 106 T CA -0.423 61.724 62.100 0.080 0.000 0.966 106 T CB 1.633 70.598 68.868 0.161 0.000 0.962 106 T HN 1.089 nan 8.240 nan 0.000 0.438 107 L N 5.242 126.501 121.223 0.060 0.000 2.290 107 L HA 0.654 4.993 4.340 -0.000 0.000 0.284 107 L C -0.894 176.047 176.870 0.119 0.000 1.078 107 L CA -0.080 54.800 54.840 0.065 0.000 0.815 107 L CB 0.616 42.695 42.059 0.033 0.000 1.162 107 L HN 0.427 nan 8.230 nan 0.000 0.435 108 V N 4.431 124.451 119.914 0.178 0.000 2.448 108 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 108 V C -0.135 176.060 176.094 0.169 0.000 1.025 108 V CA -0.446 61.967 62.300 0.188 0.000 0.859 108 V CB 1.872 33.859 31.823 0.274 0.000 0.988 108 V HN 0.848 nan 8.190 nan 0.000 0.431 109 T N 4.369 119.013 114.554 0.149 0.000 2.815 109 T HA 0.444 4.794 4.350 -0.000 0.000 0.289 109 T C -0.396 174.402 174.700 0.163 0.000 1.000 109 T CA -0.340 61.861 62.100 0.169 0.000 0.958 109 T CB 1.423 70.411 68.868 0.200 0.000 0.944 109 T HN 0.316 nan 8.240 nan 0.000 0.442 110 V N 3.625 123.622 119.914 0.138 0.000 2.334 110 V HA 0.709 4.829 4.120 -0.000 0.000 0.267 110 V C 0.227 176.375 176.094 0.089 0.000 1.040 110 V CA -0.309 62.052 62.300 0.101 0.000 0.866 110 V CB 0.811 32.681 31.823 0.077 0.000 1.019 110 V HN 0.903 nan 8.190 nan 0.000 0.468 111 S N 3.537 119.284 115.700 0.079 0.000 2.550 111 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 111 S C 0.403 174.963 174.600 -0.066 0.000 1.145 111 S CA 0.255 58.457 58.200 0.004 0.000 0.852 111 S CB 2.163 65.388 63.200 0.041 0.000 1.119 111 S HN 0.836 nan 8.310 nan 0.000 0.465 112 A N 1.847 124.584 122.820 -0.139 0.000 2.252 112 A HA 0.732 5.052 4.320 -0.000 0.000 0.213 112 A C 1.095 178.533 177.584 -0.242 0.000 1.188 112 A CA 0.579 52.533 52.037 -0.137 0.000 0.863 112 A CB -0.681 18.259 19.000 -0.100 0.000 0.893 112 A HN 1.462 nan 8.150 nan 0.000 0.495 113 A N 0.934 123.478 122.820 -0.459 0.000 2.561 113 A HA 0.351 4.671 4.320 -0.000 0.000 0.234 113 A C 0.342 177.568 177.584 -0.596 0.000 1.055 113 A CA 0.353 51.974 52.037 -0.695 0.000 0.756 113 A CB -0.030 18.175 19.000 -1.324 0.000 0.986 113 A HN 0.521 nan 8.150 nan 0.000 0.505 114 K N 0.927 121.153 120.400 -0.290 0.000 2.139 114 K HA 0.428 4.748 4.320 -0.000 0.000 0.243 114 K C -0.085 176.590 176.600 0.125 0.000 0.983 114 K CA -0.566 55.689 56.287 -0.053 0.000 0.890 114 K CB 0.920 33.411 32.500 -0.015 0.000 1.090 114 K HN 0.634 nan 8.250 nan 0.000 0.445 115 T N 2.175 116.870 114.554 0.236 0.000 2.866 115 T HA 0.036 4.386 4.350 -0.000 0.000 0.293 115 T C -0.371 174.491 174.700 0.270 0.000 1.005 115 T CA 0.471 62.767 62.100 0.327 0.000 1.162 115 T CB -0.019 68.976 68.868 0.212 0.000 0.968 115 T HN 0.433 nan 8.240 nan 0.000 0.530 116 T N 2.833 117.603 114.554 0.360 0.000 2.991 116 T HA 0.590 4.940 4.350 -0.000 0.000 0.303 116 T C 0.021 174.882 174.700 0.269 0.000 1.015 116 T CA -0.735 61.518 62.100 0.255 0.000 1.007 116 T CB 1.487 70.468 68.868 0.187 0.000 1.034 116 T HN 0.735 nan 8.240 nan 0.000 0.446 117 A N 5.082 128.026 122.820 0.206 0.000 2.462 117 A HA 0.621 4.940 4.320 -0.000 0.000 0.243 117 A C -2.163 175.454 177.584 0.055 0.000 1.076 117 A CA -1.146 50.990 52.037 0.166 0.000 0.773 117 A CB -0.218 18.858 19.000 0.127 0.000 1.010 117 A HN 0.541 nan 8.150 nan 0.000 0.493 118 P HA 0.231 nan 4.420 nan 0.000 0.284 118 P C -0.540 176.699 177.300 -0.103 0.000 1.253 118 P CA -0.231 62.847 63.100 -0.037 0.000 0.800 118 P CB 1.301 32.891 31.700 -0.183 0.000 0.961 119 S N 1.514 117.125 115.700 -0.149 0.000 2.499 119 S HA 0.436 4.906 4.470 -0.000 0.000 0.279 119 S C 0.081 174.339 174.600 -0.570 0.000 1.219 119 S CA -0.729 57.275 58.200 -0.327 0.000 1.062 119 S CB 0.668 63.682 63.200 -0.309 0.000 0.978 119 S HN 0.252 nan 8.310 nan 0.000 0.489 120 V N 4.010 123.610 119.914 -0.524 0.000 2.370 120 V HA 0.421 4.541 4.120 -0.000 0.000 0.283 120 V C -1.257 174.588 176.094 -0.416 0.000 1.023 120 V CA -0.672 61.372 62.300 -0.428 0.000 0.857 120 V CB 0.225 31.912 31.823 -0.226 0.000 0.985 120 V HN 0.853 nan 8.190 nan 0.000 0.443 121 Y N 5.810 126.116 120.300 0.010 0.000 2.429 121 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 121 Y C -2.222 173.697 175.900 0.032 0.000 1.004 121 Y CA -3.351 54.763 58.100 0.023 0.000 1.075 121 Y CB 1.838 40.316 38.460 0.030 0.000 1.214 121 Y HN 0.405 nan 8.280 nan 0.000 0.455 122 P HA 0.206 nan 4.420 nan 0.000 0.287 122 P C -1.048 176.342 177.300 0.150 0.000 1.294 122 P CA -0.305 62.893 63.100 0.163 0.000 0.776 122 P CB 1.417 33.210 31.700 0.154 0.000 0.889 123 L N 5.219 126.527 121.223 0.142 0.000 2.272 123 L HA 0.266 4.606 4.340 -0.000 0.000 0.284 123 L C 0.241 177.134 176.870 0.039 0.000 1.045 123 L CA -0.368 54.530 54.840 0.096 0.000 0.842 123 L CB 1.148 43.269 42.059 0.104 0.000 1.224 123 L HN 0.172 nan 8.230 nan 0.000 0.430 124 V N 4.909 124.845 119.914 0.038 0.000 2.612 124 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 124 V C -1.834 174.259 176.094 -0.001 0.000 1.046 124 V CA -1.706 60.595 62.300 0.001 0.000 0.946 124 V CB 1.413 33.320 31.823 0.140 0.000 1.003 124 V HN 0.594 nan 8.190 nan 0.000 0.459 125 P HA -0.000 nan 4.420 nan 0.000 0.267 125 P C -0.108 177.225 177.300 0.056 0.000 1.201 125 P CA 0.169 63.270 63.100 0.003 0.000 0.775 125 P CB 0.743 32.450 31.700 0.011 0.000 0.854 126 V N 3.520 123.457 119.914 0.039 0.000 2.694 126 V HA -0.074 4.046 4.120 -0.000 0.000 0.306 126 V C 0.272 176.401 176.094 0.057 0.000 1.054 126 V CA -0.283 62.042 62.300 0.041 0.000 1.161 126 V CB -0.400 31.439 31.823 0.027 0.000 0.916 126 V HN 0.709 nan 8.190 nan 0.000 0.490 127 C N 7.782 127.115 119.300 0.056 0.000 2.255 127 C HA 0.444 4.904 4.460 -0.000 0.000 0.401 127 C C 1.535 176.555 174.990 0.050 0.000 1.529 127 C CA 0.669 59.721 59.018 0.058 0.000 1.418 127 C CB -2.380 25.386 27.740 0.043 0.000 2.522 127 C HN 1.618 nan 8.230 nan 0.000 0.616 128 G N 2.535 111.371 108.800 0.061 0.000 3.035 128 G HA2 0.166 4.126 3.960 -0.000 0.000 0.242 128 G HA3 0.166 4.126 3.960 -0.000 0.000 0.242 128 G C 0.771 175.706 174.900 0.058 0.000 1.524 128 G CA 0.201 45.331 45.100 0.051 0.000 1.038 128 G HN 2.118 nan 8.290 nan 0.000 0.561 129 G N 0.085 108.911 108.800 0.043 0.000 2.471 129 G HA2 0.026 3.986 3.960 -0.000 0.000 0.301 129 G HA3 0.026 3.986 3.960 -0.000 0.000 0.301 129 G C 1.412 176.341 174.900 0.049 0.000 0.902 129 G CA 2.510 47.634 45.100 0.039 0.000 1.002 129 G HN 2.392 nan 8.290 nan 0.000 0.509 130 T N -3.976 110.611 114.554 0.055 0.000 3.054 130 T HA 0.091 4.441 4.350 -0.000 0.000 0.259 130 T C 1.413 176.139 174.700 0.044 0.000 1.092 130 T CA 0.899 63.037 62.100 0.065 0.000 1.121 130 T CB -0.065 68.845 68.868 0.071 0.000 0.912 130 T HN 0.372 nan 8.240 nan 0.000 0.489 131 T N 2.757 117.331 114.554 0.033 0.000 2.357 131 T HA 0.367 4.717 4.350 -0.000 0.000 0.212 131 T C 0.555 175.268 174.700 0.022 0.000 1.167 131 T CA 1.116 63.230 62.100 0.024 0.000 2.724 131 T CB -1.453 67.426 68.868 0.019 0.000 0.994 131 T HN 1.066 nan 8.240 nan 0.000 0.380 132 G N 1.660 110.473 108.800 0.022 0.000 2.353 132 G HA2 0.241 4.201 3.960 -0.000 0.000 0.308 132 G HA3 0.241 4.201 3.960 -0.000 0.000 0.308 132 G C 0.502 175.414 174.900 0.020 0.000 1.418 132 G CA -0.178 44.933 45.100 0.018 0.000 0.966 132 G HN 0.519 nan 8.290 nan 0.000 0.638 133 S N -1.342 114.367 115.700 0.015 0.000 2.489 133 S HA 0.371 4.841 4.470 -0.000 0.000 0.228 133 S C 1.246 175.856 174.600 0.016 0.000 0.995 133 S CA 1.331 59.540 58.200 0.015 0.000 0.934 133 S CB -0.180 63.026 63.200 0.009 0.000 0.771 133 S HN 2.025 nan 8.310 nan 0.000 0.522 134 S N -0.105 115.603 115.700 0.013 0.000 2.671 134 S HA 0.803 5.273 4.470 -0.000 0.000 0.299 134 S C -0.979 173.626 174.600 0.008 0.000 1.116 134 S CA -0.724 57.480 58.200 0.006 0.000 0.912 134 S CB 1.856 65.048 63.200 -0.014 0.000 1.130 134 S HN 0.479 nan 8.310 nan 0.000 0.501 135 V N 0.802 120.710 119.914 -0.010 0.000 2.760 135 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 135 V C -1.146 174.869 176.094 -0.130 0.000 1.077 135 V CA -0.158 62.122 62.300 -0.033 0.000 0.910 135 V CB 2.155 34.002 31.823 0.041 0.000 1.008 135 V HN 1.123 nan 8.190 nan 0.000 0.424 136 T N 8.051 122.519 114.554 -0.143 0.000 2.758 136 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 136 T C -0.387 174.158 174.700 -0.257 0.000 0.981 136 T CA -0.189 61.803 62.100 -0.181 0.000 0.965 136 T CB 0.827 69.644 68.868 -0.085 0.000 0.927 136 T HN 0.553 nan 8.240 nan 0.000 0.448 137 L N 1.919 122.924 121.223 -0.364 0.000 2.313 137 L HA 0.935 5.274 4.340 -0.000 0.000 0.268 137 L C 0.729 177.506 176.870 -0.156 0.000 1.010 137 L CA -1.025 53.593 54.840 -0.370 0.000 0.814 137 L CB 1.813 43.510 42.059 -0.603 0.000 1.304 137 L HN 0.748 nan 8.230 nan 0.000 0.441 138 G N -0.852 107.980 108.800 0.053 0.000 2.733 138 G HA2 0.577 4.537 3.960 -0.000 0.000 0.288 138 G HA3 0.577 4.537 3.960 -0.000 0.000 0.288 138 G C -2.149 172.992 174.900 0.401 0.000 1.373 138 G CA -0.386 44.872 45.100 0.262 0.000 0.895 138 G HN 0.633 nan 8.290 nan 0.000 0.479 139 c N 0.542 119.345 118.600 0.339 0.000 2.607 139 c HA 0.672 5.242 4.570 -0.000 0.000 0.350 139 c C -1.284 172.872 174.090 0.110 0.000 1.101 139 c CA -0.700 55.715 56.329 0.145 0.000 1.282 139 c CB 0.294 42.723 42.510 -0.135 0.000 1.825 139 c HN 0.788 nan 8.230 nan 0.000 0.460 140 L N 7.049 128.333 121.223 0.101 0.000 2.298 140 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 140 L C -0.605 176.286 176.870 0.035 0.000 1.013 140 L CA 0.029 54.935 54.840 0.109 0.000 0.824 140 L CB 1.596 43.763 42.059 0.181 0.000 1.221 140 L HN 0.525 nan 8.230 nan 0.000 0.418 141 V N 5.714 125.650 119.914 0.037 0.000 2.304 141 V HA 0.410 4.530 4.120 -0.000 0.000 0.269 141 V C 0.157 176.334 176.094 0.139 0.000 1.036 141 V CA -0.609 61.692 62.300 0.001 0.000 0.840 141 V CB 0.597 32.393 31.823 -0.046 0.000 1.036 141 V HN 0.721 nan 8.190 nan 0.000 0.466 142 K N 3.283 123.723 120.400 0.066 0.000 2.203 142 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 142 K C 0.699 177.370 176.600 0.118 0.000 0.944 142 K CA 0.044 56.402 56.287 0.119 0.000 0.829 142 K CB 1.665 34.246 32.500 0.136 0.000 1.125 142 K HN 0.892 nan 8.250 nan 0.000 0.430 143 G N 3.583 112.431 108.800 0.079 0.000 2.367 143 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.295 143 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.295 143 G C -0.857 174.098 174.900 0.092 0.000 1.019 143 G CA 1.038 46.163 45.100 0.041 0.000 1.224 143 G HN 0.645 nan 8.290 nan 0.000 0.510 144 Y N -1.686 118.636 120.300 0.036 0.000 2.602 144 Y HA 0.892 5.442 4.550 -0.000 0.000 0.342 144 Y C -0.636 175.397 175.900 0.222 0.000 1.029 144 Y CA -3.182 54.905 58.100 -0.021 0.000 1.080 144 Y CB 1.593 39.840 38.460 -0.356 0.000 1.284 144 Y HN 0.565 nan 8.280 nan 0.000 0.485 145 F N 3.072 123.154 119.950 0.219 0.000 2.669 145 F HA 0.607 5.134 4.527 -0.000 0.000 0.315 145 F C -3.088 172.957 175.800 0.408 0.000 1.109 145 F CA -1.863 56.320 58.000 0.305 0.000 1.028 145 F CB 2.241 41.341 39.000 0.167 0.000 1.287 145 F HN 0.473 nan 8.300 nan 0.000 0.452 146 P HA 0.329 nan 4.420 nan 0.000 0.325 146 P C -1.067 176.158 177.300 -0.125 0.000 1.298 146 P CA -0.245 62.365 63.100 -0.816 0.000 0.771 146 P CB 1.478 32.633 31.700 -0.909 0.000 1.389 147 E N -0.079 119.907 120.200 -0.357 0.000 2.342 147 E HA 0.313 4.663 4.350 -0.000 0.000 0.257 147 E C -1.723 174.823 176.600 -0.091 0.000 1.150 147 E CA -1.333 54.952 56.400 -0.191 0.000 0.926 147 E CB -0.220 29.227 29.700 -0.423 0.000 1.074 147 E HN 0.468 nan 8.360 nan 0.000 0.449 148 P HA 0.341 nan 4.420 nan 0.000 0.292 148 P C -1.306 175.992 177.300 -0.003 0.000 1.304 148 P CA -0.588 62.490 63.100 -0.037 0.000 0.848 148 P CB 1.354 33.018 31.700 -0.060 0.000 1.260 149 V N 0.357 120.209 119.914 -0.102 0.000 2.532 149 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 149 V C -0.436 175.557 176.094 -0.168 0.000 1.036 149 V CA -0.279 61.892 62.300 -0.214 0.000 0.876 149 V CB 1.469 32.870 31.823 -0.702 0.000 1.012 149 V HN 0.892 nan 8.190 nan 0.000 0.432 150 T N 5.207 119.687 114.554 -0.125 0.000 2.875 150 T HA 0.797 5.147 4.350 -0.000 0.000 0.284 150 T C -0.662 173.959 174.700 -0.132 0.000 0.995 150 T CA -0.586 61.452 62.100 -0.105 0.000 1.060 150 T CB 1.496 70.319 68.868 -0.077 0.000 0.967 150 T HN 1.107 nan 8.240 nan 0.000 0.476 151 L N 0.775 121.917 121.223 -0.135 0.000 2.409 151 L HA 0.968 5.308 4.340 -0.000 0.000 0.262 151 L C -0.394 176.365 176.870 -0.186 0.000 0.992 151 L CA -0.567 54.157 54.840 -0.193 0.000 0.817 151 L CB 2.002 43.911 42.059 -0.250 0.000 1.350 151 L HN 1.074 nan 8.230 nan 0.000 0.411 152 T N -1.925 112.485 114.554 -0.241 0.000 2.812 152 T HA 0.709 5.059 4.350 -0.000 0.000 0.294 152 T C -1.490 173.045 174.700 -0.275 0.000 1.159 152 T CA -0.503 61.501 62.100 -0.160 0.000 1.008 152 T CB 0.991 69.827 68.868 -0.053 0.000 1.289 152 T HN 0.657 nan 8.240 nan 0.000 0.514 153 W N 0.898 122.186 121.300 -0.020 0.000 2.529 153 W HA 0.581 5.241 4.660 -0.000 0.000 0.321 153 W C 0.039 176.554 176.519 -0.006 0.000 1.047 153 W CA -0.337 56.999 57.345 -0.014 0.000 1.216 153 W CB 0.901 30.347 29.460 -0.022 0.000 1.357 153 W HN 0.785 nan 8.180 nan 0.000 0.489 154 N N 2.234 121.077 118.700 0.237 0.000 2.688 154 N HA -0.231 4.509 4.740 -0.000 0.000 0.258 154 N C 0.094 175.657 175.510 0.088 0.000 1.016 154 N CA 1.614 54.752 53.050 0.147 0.000 0.747 154 N CB -1.496 37.081 38.487 0.150 0.000 0.895 154 N HN 0.577 nan 8.380 nan 0.000 0.543 155 S N -2.209 113.520 115.700 0.049 0.000 3.521 155 S HA -0.179 4.291 4.470 -0.000 0.000 0.362 155 S C 1.464 176.081 174.600 0.029 0.000 1.044 155 S CA 1.974 60.187 58.200 0.022 0.000 1.091 155 S CB -1.516 61.695 63.200 0.018 0.000 0.908 155 S HN 1.475 nan 8.310 nan 0.000 0.473 156 G N -0.674 108.155 108.800 0.048 0.000 2.241 156 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.244 156 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.244 156 G C 0.919 175.853 174.900 0.056 0.000 0.998 156 G CA 0.616 45.744 45.100 0.047 0.000 0.621 156 G HN 0.895 nan 8.290 nan 0.000 0.519 157 S N -0.361 115.374 115.700 0.060 0.000 2.419 157 S HA 0.117 4.587 4.470 -0.000 0.000 0.235 157 S C 1.012 175.644 174.600 0.053 0.000 1.019 157 S CA 0.816 59.047 58.200 0.051 0.000 0.982 157 S CB 0.045 63.276 63.200 0.051 0.000 0.789 157 S HN 0.493 nan 8.310 nan 0.000 0.490 158 L N 1.660 122.936 121.223 0.087 0.000 2.298 158 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 158 L C 0.579 177.492 176.870 0.073 0.000 1.013 158 L CA -0.270 54.608 54.840 0.064 0.000 0.824 158 L CB 1.532 43.636 42.059 0.075 0.000 1.221 158 L HN 0.202 nan 8.230 nan 0.000 0.418 159 S N -0.690 115.018 115.700 0.014 0.000 2.691 159 S HA 0.083 4.553 4.470 -0.000 0.000 0.258 159 S C 0.534 175.104 174.600 -0.050 0.000 1.078 159 S CA -0.023 58.182 58.200 0.008 0.000 1.000 159 S CB 0.373 63.578 63.200 0.010 0.000 0.942 159 S HN 0.531 nan 8.310 nan 0.000 0.521 160 S N 1.085 116.744 115.700 -0.069 0.000 2.584 160 S HA 0.592 5.062 4.470 -0.000 0.000 0.273 160 S C 1.188 175.695 174.600 -0.155 0.000 1.311 160 S CA 0.254 58.395 58.200 -0.098 0.000 1.034 160 S CB 0.504 63.660 63.200 -0.072 0.000 0.939 160 S HN 1.736 nan 8.310 nan 0.000 0.513 161 G N 0.767 109.446 108.800 -0.201 0.000 2.160 161 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.251 161 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.251 161 G C -0.106 174.578 174.900 -0.360 0.000 1.008 161 G CA 0.125 45.065 45.100 -0.266 0.000 0.724 161 G HN 1.169 nan 8.290 nan 0.000 0.514 162 V N -0.125 119.573 119.914 -0.360 0.000 2.483 162 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 162 V C 0.019 175.901 176.094 -0.352 0.000 1.035 162 V CA -0.730 61.404 62.300 -0.276 0.000 0.896 162 V CB 1.767 33.553 31.823 -0.063 0.000 0.986 162 V HN 0.405 nan 8.190 nan 0.000 0.447 163 H N 1.403 120.441 119.070 -0.053 0.000 2.991 163 H HA 0.387 4.943 4.556 -0.000 0.000 0.304 163 H C -0.493 174.681 175.328 -0.257 0.000 1.040 163 H CA -0.402 55.497 56.048 -0.247 0.000 1.410 163 H CB 1.312 30.857 29.762 -0.362 0.000 1.529 163 H HN 0.614 nan 8.280 nan 0.000 0.509 164 T N 4.643 119.149 114.554 -0.081 0.000 2.738 164 T HA 0.188 4.538 4.350 -0.000 0.000 0.298 164 T C -0.041 174.595 174.700 -0.107 0.000 0.962 164 T CA -0.512 61.595 62.100 0.013 0.000 0.972 164 T CB -0.167 68.732 68.868 0.051 0.000 0.928 164 T HN 0.214 nan 8.240 nan 0.000 0.474 165 F N 3.744 123.757 119.950 0.104 0.000 2.410 165 F HA 0.359 4.886 4.527 -0.000 0.000 0.334 165 F C -1.647 174.194 175.800 0.068 0.000 1.134 165 F CA -2.471 55.573 58.000 0.074 0.000 1.227 165 F CB -0.235 38.803 39.000 0.064 0.000 1.194 165 F HN 0.323 nan 8.300 nan 0.000 0.571 166 P HA 0.140 nan 4.420 nan 0.000 0.268 166 P C -0.758 176.648 177.300 0.177 0.000 1.204 166 P CA -0.140 63.052 63.100 0.154 0.000 0.768 166 P CB 0.457 32.231 31.700 0.124 0.000 0.842 167 A N 3.135 126.049 122.820 0.157 0.000 2.448 167 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 167 A C -0.473 177.236 177.584 0.207 0.000 1.080 167 A CA 0.497 52.652 52.037 0.197 0.000 0.779 167 A CB -0.306 18.811 19.000 0.194 0.000 1.026 167 A HN 0.478 nan 8.150 nan 0.000 0.499 168 L N 0.308 121.661 121.223 0.217 0.000 2.445 168 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 168 L C -0.336 176.576 176.870 0.069 0.000 0.974 168 L CA -0.213 54.719 54.840 0.154 0.000 0.822 168 L CB 1.809 43.919 42.059 0.085 0.000 1.339 168 L HN 0.701 nan 8.230 nan 0.000 0.409 169 L N 2.731 123.931 121.223 -0.038 0.000 2.462 169 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 169 L C -0.030 176.755 176.870 -0.142 0.000 1.166 169 L CA 0.294 54.984 54.840 -0.249 0.000 0.880 169 L CB 0.535 42.456 42.059 -0.230 0.000 1.142 169 L HN 0.651 nan 8.230 nan 0.000 0.473 170 Q N 3.027 122.728 119.800 -0.165 0.000 2.397 170 Q HA 0.173 4.513 4.340 -0.000 0.000 0.260 170 Q C -0.049 175.891 176.000 -0.100 0.000 1.002 170 Q CA -0.379 55.369 55.803 -0.092 0.000 0.716 170 Q CB 1.289 29.994 28.738 -0.054 0.000 1.258 170 Q HN 0.740 nan 8.270 nan 0.000 0.477 171 S N 2.029 117.679 115.700 -0.083 0.000 3.484 171 S HA -0.254 4.216 4.470 -0.000 0.000 0.384 171 S C 0.893 175.431 174.600 -0.104 0.000 0.932 171 S CA 1.036 59.191 58.200 -0.076 0.000 1.293 171 S CB -2.207 60.962 63.200 -0.051 0.000 0.919 171 S HN 1.615 nan 8.310 nan 0.000 0.540 172 G N 0.272 108.990 108.800 -0.137 0.000 2.304 172 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 172 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 172 G C 0.110 174.875 174.900 -0.224 0.000 1.014 172 G CA 0.513 45.508 45.100 -0.174 0.000 0.619 172 G HN 1.152 nan 8.290 nan 0.000 0.525 173 L N -1.260 119.834 121.223 -0.215 0.000 2.260 173 L HA 0.758 5.098 4.340 -0.000 0.000 0.265 173 L C 0.024 176.641 176.870 -0.422 0.000 1.015 173 L CA -1.615 53.092 54.840 -0.220 0.000 0.826 173 L CB 1.086 43.086 42.059 -0.098 0.000 1.373 173 L HN 0.026 nan 8.230 nan 0.000 0.450 174 Y N -0.624 119.462 120.300 -0.357 0.000 2.361 174 Y HA 0.458 5.008 4.550 -0.000 0.000 0.332 174 Y C 0.050 175.617 175.900 -0.556 0.000 1.101 174 Y CA -0.398 57.345 58.100 -0.595 0.000 1.137 174 Y CB 1.981 39.789 38.460 -1.087 0.000 1.207 174 Y HN 0.318 nan 8.280 nan 0.000 0.463 175 T N 4.799 119.338 114.554 -0.026 0.000 2.886 175 T HA 0.615 4.965 4.350 -0.000 0.000 0.292 175 T C -1.440 173.386 174.700 0.209 0.000 1.012 175 T CA -0.647 61.523 62.100 0.118 0.000 0.982 175 T CB 1.196 70.106 68.868 0.071 0.000 1.018 175 T HN 0.548 nan 8.240 nan 0.000 0.451 176 L N 2.494 123.876 121.223 0.264 0.000 2.376 176 L HA 0.904 5.244 4.340 -0.000 0.000 0.258 176 L C -0.974 176.000 176.870 0.174 0.000 1.013 176 L CA -0.427 54.548 54.840 0.225 0.000 0.822 176 L CB 2.081 44.284 42.059 0.241 0.000 1.388 176 L HN 0.810 nan 8.230 nan 0.000 0.413 177 S N 1.184 117.008 115.700 0.207 0.000 2.564 177 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 177 S C -1.049 173.780 174.600 0.382 0.000 1.124 177 S CA -0.664 57.666 58.200 0.217 0.000 0.869 177 S CB 1.752 65.025 63.200 0.123 0.000 1.105 177 S HN 0.724 nan 8.310 nan 0.000 0.472 178 S N 0.919 116.840 115.700 0.368 0.000 2.540 178 S HA 0.804 5.274 4.470 -0.000 0.000 0.275 178 S C -0.828 174.100 174.600 0.547 0.000 1.123 178 S CA -0.349 58.136 58.200 0.474 0.000 0.907 178 S CB 1.360 64.784 63.200 0.373 0.000 1.081 178 S HN 1.484 nan 8.310 nan 0.000 0.476 179 S N 2.368 118.352 115.700 0.474 0.000 2.607 179 S HA 0.889 5.359 4.470 -0.000 0.000 0.303 179 S C -0.845 173.734 174.600 -0.034 0.000 1.086 179 S CA -0.751 57.600 58.200 0.251 0.000 0.995 179 S CB 1.577 64.937 63.200 0.266 0.000 1.084 179 S HN 1.216 nan 8.310 nan 0.000 0.507 180 V N 1.061 120.749 119.914 -0.378 0.000 2.888 180 V HA 0.750 4.870 4.120 -0.000 0.000 0.309 180 V C -1.308 174.523 176.094 -0.439 0.000 1.114 180 V CA -0.117 61.812 62.300 -0.619 0.000 0.940 180 V CB 2.266 33.258 31.823 -1.385 0.000 1.021 180 V HN 1.144 nan 8.190 nan 0.000 0.426 181 T N 5.823 120.183 114.554 -0.323 0.000 2.812 181 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 181 T C -0.597 173.992 174.700 -0.185 0.000 0.990 181 T CA -0.297 61.671 62.100 -0.220 0.000 0.960 181 T CB 1.360 70.147 68.868 -0.135 0.000 0.948 181 T HN 1.178 nan 8.240 nan 0.000 0.438 182 V N 0.355 120.180 119.914 -0.148 0.000 3.102 182 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 182 V C 0.362 176.438 176.094 -0.029 0.000 1.135 182 V CA -1.272 60.978 62.300 -0.083 0.000 1.022 182 V CB 1.415 33.199 31.823 -0.064 0.000 1.056 182 V HN 0.913 nan 8.190 nan 0.000 0.436 183 T N -0.126 114.425 114.554 -0.004 0.000 2.930 183 T HA 0.175 4.525 4.350 -0.000 0.000 0.306 183 T C 1.464 176.194 174.700 0.049 0.000 1.045 183 T CA 0.437 62.546 62.100 0.015 0.000 1.134 183 T CB 0.876 69.751 68.868 0.012 0.000 0.961 183 T HN 1.786 nan 8.240 nan 0.000 0.545 184 S N 2.829 118.560 115.700 0.052 0.000 2.402 184 S HA -0.282 4.188 4.470 -0.000 0.000 0.233 184 S C 1.557 176.207 174.600 0.084 0.000 1.030 184 S CA 1.442 59.692 58.200 0.084 0.000 1.003 184 S CB -0.995 62.243 63.200 0.063 0.000 0.813 184 S HN 0.987 nan 8.310 nan 0.000 0.477 185 N N 0.690 119.421 118.700 0.052 0.000 2.461 185 N HA 0.068 4.807 4.740 -0.000 0.000 0.188 185 N C 1.041 176.574 175.510 0.038 0.000 1.134 185 N CA 0.901 53.971 53.050 0.034 0.000 0.878 185 N CB -0.734 37.764 38.487 0.017 0.000 0.972 185 N HN 0.386 nan 8.380 nan 0.000 0.456 186 T N -1.096 113.500 114.554 0.071 0.000 2.814 186 T HA -0.001 4.349 4.350 -0.000 0.000 0.254 186 T C -0.241 174.537 174.700 0.130 0.000 1.037 186 T CA 0.607 62.756 62.100 0.083 0.000 1.143 186 T CB -0.086 68.833 68.868 0.085 0.000 0.866 186 T HN 0.429 nan 8.240 nan 0.000 0.431 187 W N 3.375 124.664 121.300 -0.018 0.000 2.627 187 W HA 0.437 5.097 4.660 -0.000 0.000 0.339 187 W C -2.207 174.309 176.519 -0.006 0.000 1.058 187 W CA -2.282 55.056 57.345 -0.012 0.000 1.223 187 W CB 1.454 30.901 29.460 -0.022 0.000 1.389 187 W HN -0.128 nan 8.180 nan 0.000 0.541 188 P HA -0.027 nan 4.420 nan 0.000 0.262 188 P C 1.135 178.109 177.300 -0.542 0.000 1.304 188 P CA 0.777 63.012 63.100 -1.443 0.000 0.859 188 P CB 0.254 30.823 31.700 -1.884 0.000 1.310 189 S N -0.241 115.286 115.700 -0.288 0.000 2.380 189 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 189 S C 1.062 175.605 174.600 -0.094 0.000 1.043 189 S CA 0.929 59.038 58.200 -0.152 0.000 1.038 189 S CB -1.031 62.118 63.200 -0.085 0.000 0.872 189 S HN 0.310 nan 8.310 nan 0.000 0.456 190 Q N 1.709 121.482 119.800 -0.045 0.000 2.245 190 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 190 Q C -0.420 175.629 176.000 0.082 0.000 0.942 190 Q CA -0.432 55.386 55.803 0.024 0.000 0.896 190 Q CB 1.655 30.426 28.738 0.056 0.000 1.272 190 Q HN 0.517 nan 8.270 nan 0.000 0.442 191 T N -0.648 113.966 114.554 0.100 0.000 2.869 191 T HA 0.466 4.816 4.350 -0.000 0.000 0.295 191 T C 0.046 174.889 174.700 0.237 0.000 0.987 191 T CA -0.624 61.579 62.100 0.172 0.000 1.109 191 T CB 0.412 69.352 68.868 0.120 0.000 0.932 191 T HN 0.317 nan 8.240 nan 0.000 0.518 192 I N 3.245 124.020 120.570 0.342 0.000 2.378 192 I HA 0.376 4.545 4.170 -0.000 0.000 0.291 192 I C 0.237 176.546 176.117 0.321 0.000 0.992 192 I CA -0.500 60.979 61.300 0.298 0.000 1.154 192 I CB 1.453 39.568 38.000 0.193 0.000 1.315 192 I HN 0.798 nan 8.210 nan 0.000 0.448 193 T N 4.510 119.253 114.554 0.314 0.000 2.876 193 T HA 0.261 4.611 4.350 -0.000 0.000 0.289 193 T C -0.677 174.107 174.700 0.140 0.000 1.014 193 T CA -0.369 61.861 62.100 0.216 0.000 0.986 193 T CB 2.160 71.100 68.868 0.119 0.000 1.021 193 T HN 0.691 nan 8.240 nan 0.000 0.458 194 c N 4.093 122.635 118.600 -0.097 0.000 2.255 194 c HA 0.549 5.119 4.570 -0.000 0.000 0.326 194 c C -0.210 173.690 174.090 -0.316 0.000 1.258 194 c CA -0.875 55.147 56.329 -0.512 0.000 1.676 194 c CB -1.725 40.386 42.510 -0.664 0.000 2.314 194 c HN 0.916 nan 8.230 nan 0.000 0.509 195 N N 4.120 122.631 118.700 -0.315 0.000 2.437 195 N HA 0.575 5.315 4.740 -0.000 0.000 0.259 195 N C -1.154 174.221 175.510 -0.225 0.000 0.983 195 N CA -0.461 52.470 53.050 -0.198 0.000 0.937 195 N CB 1.567 39.977 38.487 -0.129 0.000 1.122 195 N HN 0.432 nan 8.380 nan 0.000 0.499 196 V N 1.035 120.837 119.914 -0.187 0.000 2.487 196 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 196 V C -0.457 175.555 176.094 -0.137 0.000 1.028 196 V CA -0.811 61.376 62.300 -0.188 0.000 0.860 196 V CB 1.436 33.132 31.823 -0.213 0.000 0.991 196 V HN 0.793 nan 8.190 nan 0.000 0.427 197 A N 2.853 125.597 122.820 -0.126 0.000 2.371 197 A HA 0.726 5.046 4.320 -0.000 0.000 0.311 197 A C -0.835 176.719 177.584 -0.050 0.000 1.068 197 A CA -0.504 51.486 52.037 -0.080 0.000 0.744 197 A CB 1.088 20.044 19.000 -0.072 0.000 1.239 197 A HN 0.998 nan 8.150 nan 0.000 0.435 198 H N 4.252 123.233 119.070 -0.148 0.000 2.675 198 H HA 0.276 4.832 4.556 -0.000 0.000 0.258 198 H C -2.261 173.016 175.328 -0.085 0.000 1.271 198 H CA -1.988 53.969 56.048 -0.151 0.000 1.462 198 H CB 1.443 31.111 29.762 -0.156 0.000 1.467 198 H HN 0.376 nan 8.280 nan 0.000 0.501 199 P HA -0.260 nan 4.420 nan 0.000 0.216 199 P C 1.542 178.653 177.300 -0.315 0.000 1.167 199 P CA 2.471 65.444 63.100 -0.212 0.000 0.914 199 P CB 0.150 31.760 31.700 -0.151 0.000 0.793 200 A N -0.149 122.368 122.820 -0.504 0.000 1.909 200 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 200 A C 2.139 179.541 177.584 -0.304 0.000 1.223 200 A CA 3.174 54.953 52.037 -0.430 0.000 0.658 200 A CB -1.756 16.933 19.000 -0.518 0.000 0.831 200 A HN 0.412 nan 8.150 nan 0.000 0.462 201 S N -1.050 114.416 115.700 -0.390 0.000 2.582 201 S HA 0.313 4.783 4.470 -0.000 0.000 0.234 201 S C 0.545 175.116 174.600 -0.050 0.000 0.961 201 S CA 0.841 58.997 58.200 -0.073 0.000 0.953 201 S CB -0.720 62.565 63.200 0.141 0.000 0.800 201 S HN 1.978 nan 8.310 nan 0.000 0.471 202 S N -0.413 115.224 115.700 -0.104 0.000 3.524 202 S HA -0.168 4.302 4.470 -0.000 0.000 0.377 202 S C -0.080 174.504 174.600 -0.026 0.000 0.949 202 S CA 0.733 58.897 58.200 -0.061 0.000 1.264 202 S CB -2.790 60.386 63.200 -0.039 0.000 0.918 202 S HN 0.582 nan 8.310 nan 0.000 0.517 203 T N 2.367 116.913 114.554 -0.013 0.000 2.779 203 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 203 T C -0.146 174.547 174.700 -0.012 0.000 0.987 203 T CA -0.742 61.365 62.100 0.012 0.000 0.966 203 T CB 1.348 70.255 68.868 0.066 0.000 0.933 203 T HN 0.487 nan 8.240 nan 0.000 0.442 204 K N 2.869 123.255 120.400 -0.023 0.000 2.559 204 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 204 K C -1.274 175.302 176.600 -0.041 0.000 0.958 204 K CA -0.640 55.625 56.287 -0.037 0.000 0.901 204 K CB 1.892 34.373 32.500 -0.033 0.000 1.124 204 K HN 0.294 nan 8.250 nan 0.000 0.437 205 V N 2.454 122.331 119.914 -0.061 0.000 2.495 205 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 205 V C -0.585 175.462 176.094 -0.077 0.000 1.031 205 V CA -0.854 61.407 62.300 -0.065 0.000 0.871 205 V CB 1.959 33.733 31.823 -0.082 0.000 0.988 205 V HN 0.673 nan 8.190 nan 0.000 0.432 206 D N 4.062 124.429 120.400 -0.055 0.000 2.646 206 D HA 0.519 5.159 4.640 -0.000 0.000 0.245 206 D C -0.706 175.577 176.300 -0.029 0.000 1.099 206 D CA -0.461 53.509 54.000 -0.051 0.000 0.849 206 D CB 2.767 43.551 40.800 -0.027 0.000 1.448 206 D HN 0.720 nan 8.370 nan 0.000 0.489 207 K N 0.819 121.202 120.400 -0.028 0.000 2.581 207 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 207 K C -1.000 175.637 176.600 0.061 0.000 0.966 207 K CA -0.957 55.338 56.287 0.015 0.000 0.811 207 K CB 2.507 35.011 32.500 0.007 0.000 1.223 207 K HN 0.113 nan 8.250 nan 0.000 0.438 208 K N 3.957 124.414 120.400 0.096 0.000 2.298 208 K HA 0.151 4.470 4.320 -0.000 0.000 0.280 208 K C -0.664 176.054 176.600 0.196 0.000 1.032 208 K CA -0.574 55.804 56.287 0.153 0.000 0.958 208 K CB 0.485 33.065 32.500 0.135 0.000 0.978 208 K HN 0.559 nan 8.250 nan 0.000 0.472 209 I N 4.121 124.856 120.570 0.275 0.000 2.322 209 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 209 I C -0.098 176.290 176.117 0.452 0.000 1.060 209 I CA 0.185 61.668 61.300 0.305 0.000 1.309 209 I CB 0.903 39.032 38.000 0.215 0.000 1.415 209 I HN 0.616 nan 8.210 nan 0.000 0.492 210 E N 7.734 128.136 120.200 0.336 0.000 2.191 210 E HA 0.515 4.865 4.350 -0.000 0.000 0.274 210 E C -2.301 174.496 176.600 0.329 0.000 0.948 210 E CA -1.851 54.721 56.400 0.288 0.000 0.802 210 E CB 1.132 30.926 29.700 0.155 0.000 1.137 210 E HN 0.274 nan 8.360 nan 0.000 0.397 211 P HA 0.023 nan 4.420 nan 0.000 0.271 211 P C -0.617 176.780 177.300 0.162 0.000 1.238 211 P CA 0.117 63.371 63.100 0.257 0.000 0.794 211 P CB 0.582 32.305 31.700 0.039 0.000 0.959 212 R N -0.031 120.554 120.500 0.142 0.000 2.541 212 R HA 0.640 4.980 4.340 -0.000 0.000 0.254 212 R C -0.370 175.966 176.300 0.059 0.000 1.130 212 R CA -0.882 55.273 56.100 0.091 0.000 1.152 212 R CB 0.261 30.610 30.300 0.083 0.000 1.222 212 R HN 0.214 nan 8.270 nan 0.000 0.579 213 V N 0.000 119.940 119.914 0.044 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.318 62.300 0.030 0.000 1.235 213 V CB 0.000 31.839 31.823 0.026 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556