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 3mh5_1_B DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTTVNTP RMXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGQ QQKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGXXXX XXXXXENFIQ TDAAINRGNS DATA SEQUENCE GGALVNLNGE LIGINTAIXX XXXXXIGIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 11 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 12 M N 0.155 119.748 119.600 -0.012 0.000 2.682 12 M HA 0.757 5.238 4.480 0.001 0.000 0.272 12 M C -2.904 173.384 176.300 -0.020 0.000 1.232 12 M CA -1.897 53.394 55.300 -0.015 0.000 0.849 12 M CB 0.948 33.540 32.600 -0.013 0.000 1.695 12 M HN -0.071 nan 8.290 nan 0.000 0.481 13 P HA 0.499 nan 4.420 nan 0.000 0.271 13 P C -1.148 176.131 177.300 -0.035 0.000 1.216 13 P CA -0.005 63.074 63.100 -0.036 0.000 0.776 13 P CB 0.922 32.593 31.700 -0.048 0.000 0.881 14 S N 1.162 116.840 115.700 -0.037 0.000 2.552 14 S HA 0.288 4.759 4.470 0.001 0.000 0.272 14 S C 0.045 174.625 174.600 -0.033 0.000 1.150 14 S CA -0.720 57.461 58.200 -0.031 0.000 0.849 14 S CB 0.493 63.681 63.200 -0.020 0.000 1.113 14 S HN 0.232 nan 8.310 nan 0.000 0.458 15 L N 2.977 124.182 121.223 -0.030 0.000 2.558 15 L HA 0.298 4.639 4.340 0.001 0.000 0.225 15 L C 2.686 179.546 176.870 -0.016 0.000 1.128 15 L CA 0.767 55.592 54.840 -0.026 0.000 0.868 15 L CB -0.635 41.411 42.059 -0.023 0.000 1.006 15 L HN 0.847 nan 8.230 nan 0.000 0.454 16 A N 1.339 124.151 122.820 -0.013 0.000 1.903 16 A HA -0.181 4.139 4.320 0.001 0.000 0.219 16 A C -0.049 177.530 177.584 -0.008 0.000 1.191 16 A CA 1.989 54.022 52.037 -0.008 0.000 0.638 16 A CB -1.730 17.266 19.000 -0.006 0.000 0.823 16 A HN 0.251 nan 8.150 nan 0.000 0.451 17 P HA -0.222 nan 4.420 nan 0.000 0.213 17 P C 1.922 179.217 177.300 -0.008 0.000 1.170 17 P CA 2.059 65.154 63.100 -0.009 0.000 0.902 17 P CB -0.285 31.408 31.700 -0.012 0.000 0.789 18 M N -1.843 117.751 119.600 -0.011 0.000 2.159 18 M HA -0.104 4.376 4.480 0.001 0.000 0.263 18 M C 1.809 178.105 176.300 -0.006 0.000 1.063 18 M CA 2.084 57.379 55.300 -0.009 0.000 1.110 18 M CB -1.829 30.765 32.600 -0.010 0.000 1.374 18 M HN -0.185 nan 8.290 nan 0.000 0.411 19 L N 0.145 121.364 121.223 -0.006 0.000 2.131 19 L HA -0.121 4.220 4.340 0.001 0.000 0.210 19 L C 2.415 179.283 176.870 -0.002 0.000 1.092 19 L CA 1.348 56.186 54.840 -0.003 0.000 0.759 19 L CB -0.829 41.228 42.059 -0.003 0.000 0.903 19 L HN 0.482 nan 8.230 nan 0.000 0.435 20 E N -0.029 120.170 120.200 -0.002 0.000 2.265 20 E HA -0.256 4.095 4.350 0.001 0.000 0.196 20 E C 2.019 178.618 176.600 -0.001 0.000 0.996 20 E CA 0.912 57.312 56.400 -0.001 0.000 0.832 20 E CB 0.090 29.790 29.700 -0.001 0.000 0.756 20 E HN 0.381 nan 8.360 nan 0.000 0.491 21 K N 0.574 120.972 120.400 -0.002 0.000 2.166 21 K HA -0.037 4.284 4.320 0.001 0.000 0.201 21 K C 1.983 178.581 176.600 -0.003 0.000 1.052 21 K CA 0.425 56.710 56.287 -0.003 0.000 0.969 21 K CB 0.352 32.850 32.500 -0.003 0.000 0.761 21 K HN -0.093 nan 8.250 nan 0.000 0.459 22 V N 1.494 121.406 119.914 -0.003 0.000 2.323 22 V HA -0.231 3.889 4.120 0.001 0.000 0.244 22 V C 2.373 178.465 176.094 -0.004 0.000 1.041 22 V CA 1.278 63.575 62.300 -0.004 0.000 1.025 22 V CB -0.350 31.471 31.823 -0.004 0.000 0.656 22 V HN 0.372 nan 8.190 nan 0.000 0.451 23 M N -0.501 119.098 119.600 -0.002 0.000 2.146 23 M HA -0.182 4.298 4.480 0.001 0.000 0.256 23 M C 0.005 176.304 176.300 -0.001 0.000 1.075 23 M CA 2.138 57.438 55.300 -0.001 0.000 1.082 23 M CB -2.601 30.001 32.600 0.003 0.000 1.355 23 M HN 0.281 nan 8.290 nan 0.000 0.402 24 P HA -0.045 nan 4.420 nan 0.000 0.225 24 P C 1.259 178.552 177.300 -0.012 0.000 1.148 24 P CA 1.098 64.196 63.100 -0.003 0.000 0.779 24 P CB 0.014 31.712 31.700 -0.002 0.000 0.780 25 S N -1.504 114.188 115.700 -0.013 0.000 2.528 25 S HA 0.059 4.530 4.470 0.001 0.000 0.219 25 S C 0.754 175.343 174.600 -0.020 0.000 0.985 25 S CA 0.129 58.317 58.200 -0.020 0.000 0.914 25 S CB -0.099 63.092 63.200 -0.015 0.000 0.776 25 S HN -0.080 nan 8.310 nan 0.000 0.526 26 V N 3.759 123.665 119.914 -0.013 0.000 2.406 26 V HA 0.414 4.535 4.120 0.001 0.000 0.272 26 V C 0.218 176.306 176.094 -0.009 0.000 1.043 26 V CA -0.661 61.632 62.300 -0.012 0.000 0.915 26 V CB 0.773 32.590 31.823 -0.008 0.000 0.988 26 V HN 0.228 nan 8.190 nan 0.000 0.466 27 V N 2.469 122.376 119.914 -0.012 0.000 3.096 27 V HA 0.945 5.066 4.120 0.001 0.000 0.319 27 V C 0.043 176.138 176.094 0.002 0.000 1.103 27 V CA -0.608 61.690 62.300 -0.004 0.000 1.016 27 V CB 2.193 34.007 31.823 -0.017 0.000 1.090 27 V HN 0.874 nan 8.190 nan 0.000 0.449 28 S N 2.429 118.138 115.700 0.014 0.000 2.473 28 S HA 0.765 5.236 4.470 0.001 0.000 0.307 28 S C -0.702 173.910 174.600 0.019 0.000 1.094 28 S CA -0.754 57.455 58.200 0.014 0.000 1.070 28 S CB 1.290 64.502 63.200 0.021 0.000 1.019 28 S HN 0.768 nan 8.310 nan 0.000 0.480 29 I N 2.594 123.171 120.570 0.012 0.000 2.392 29 I HA 0.436 4.607 4.170 0.001 0.000 0.295 29 I C -0.517 175.612 176.117 0.020 0.000 0.985 29 I CA -0.811 60.498 61.300 0.014 0.000 1.221 29 I CB 0.771 38.772 38.000 0.001 0.000 1.366 29 I HN 0.699 nan 8.210 nan 0.000 0.467 30 N N 4.346 123.058 118.700 0.021 0.000 2.531 30 N HA 0.463 5.203 4.740 0.001 0.000 0.268 30 N C -0.875 174.634 175.510 -0.000 0.000 1.023 30 N CA -0.295 52.765 53.050 0.016 0.000 0.896 30 N CB 2.033 40.529 38.487 0.016 0.000 1.233 30 N HN 0.291 nan 8.380 nan 0.000 0.512 31 V N 1.008 120.920 119.914 -0.004 0.000 2.612 31 V HA 0.505 4.625 4.120 0.001 0.000 0.301 31 V C 0.112 176.115 176.094 -0.152 0.000 1.046 31 V CA -0.616 61.659 62.300 -0.042 0.000 0.946 31 V CB 1.824 33.657 31.823 0.018 0.000 1.003 31 V HN 0.542 nan 8.190 nan 0.000 0.459 32 E N 1.297 121.358 120.200 -0.231 0.000 2.263 32 E HA 0.700 5.051 4.350 0.001 0.000 0.268 32 E C -0.163 176.161 176.600 -0.461 0.000 0.884 32 E CA -0.310 55.869 56.400 -0.368 0.000 0.766 32 E CB 2.351 31.932 29.700 -0.200 0.000 1.196 32 E HN 0.985 nan 8.360 nan 0.000 0.416 33 G N 0.812 109.103 108.800 -0.848 0.000 2.606 33 G HA2 0.568 4.529 3.960 0.001 0.000 0.300 33 G HA3 0.568 4.529 3.960 0.001 0.000 0.300 33 G C -1.372 173.297 174.900 -0.386 0.000 1.360 33 G CA -0.576 44.211 45.100 -0.521 0.000 0.783 33 G HN 0.448 nan 8.290 nan 0.000 0.484 34 S N -1.482 114.306 115.700 0.146 0.000 2.540 34 S HA 0.796 5.267 4.470 0.001 0.000 0.275 34 S C -0.957 173.837 174.600 0.322 0.000 1.123 34 S CA -0.517 57.864 58.200 0.302 0.000 0.907 34 S CB 2.085 65.357 63.200 0.120 0.000 1.081 34 S HN 1.050 nan 8.310 nan 0.000 0.476 35 T N 1.515 116.223 114.554 0.256 0.000 2.876 35 T HA 0.584 4.935 4.350 0.001 0.000 0.289 35 T C -0.287 174.450 174.700 0.062 0.000 1.014 35 T CA -0.241 61.920 62.100 0.103 0.000 0.986 35 T CB 1.329 70.180 68.868 -0.028 0.000 1.021 35 T HN 0.761 nan 8.240 nan 0.000 0.458 36 T N 3.118 117.695 114.554 0.038 0.000 2.934 36 T HA 0.392 4.743 4.350 0.001 0.000 0.306 36 T C -0.163 174.547 174.700 0.015 0.000 1.042 36 T CA -0.053 62.063 62.100 0.027 0.000 1.145 36 T CB 0.616 69.495 68.868 0.018 0.000 0.982 36 T HN 0.529 nan 8.240 nan 0.000 0.544 37 V N 3.504 123.428 119.914 0.017 0.000 3.078 37 V HA 0.432 4.553 4.120 0.001 0.000 0.311 37 V C -0.751 175.349 176.094 0.009 0.000 1.138 37 V CA -1.197 61.109 62.300 0.011 0.000 1.007 37 V CB 2.395 34.228 31.823 0.017 0.000 1.045 37 V HN 0.971 nan 8.190 nan 0.000 0.432 38 N N 2.286 120.989 118.700 0.005 0.000 2.497 38 N HA 0.255 4.996 4.740 0.001 0.000 0.271 38 N C -0.575 174.939 175.510 0.007 0.000 1.142 38 N CA -0.303 52.750 53.050 0.005 0.000 0.965 38 N CB 0.868 39.356 38.487 0.001 0.000 1.077 38 N HN 0.687 nan 8.380 nan 0.000 0.462 39 T N 3.442 118.001 114.554 0.007 0.000 2.888 39 T HA 0.103 4.454 4.350 0.001 0.000 0.301 39 T C -1.895 172.809 174.700 0.007 0.000 1.001 39 T CA -0.697 61.408 62.100 0.008 0.000 1.147 39 T CB 0.320 69.193 68.868 0.008 0.000 0.931 39 T HN 0.329 nan 8.240 nan 0.000 0.541 40 P HA 0.213 nan 4.420 nan 0.000 0.269 40 P C -0.316 176.987 177.300 0.005 0.000 1.209 40 P CA -0.296 62.808 63.100 0.006 0.000 0.776 40 P CB 0.443 32.147 31.700 0.008 0.000 0.876 41 R N 1.803 122.306 120.500 0.004 0.000 3.050 41 R HA 0.366 4.706 4.340 0.001 0.000 0.275 41 R C 0.328 176.630 176.300 0.003 0.000 1.373 41 R CA -0.317 55.785 56.100 0.003 0.000 1.612 41 R CB 0.201 30.502 30.300 0.002 0.000 1.218 41 R HN 0.519 nan 8.270 nan 0.000 0.621 80 Q N 0.753 120.563 119.800 0.016 0.000 2.553 80 Q HA 0.726 5.067 4.340 0.001 0.000 0.293 80 Q C -1.027 174.990 176.000 0.028 0.000 1.038 80 Q CA -1.267 54.548 55.803 0.020 0.000 0.777 80 Q CB 1.700 30.450 28.738 0.019 0.000 1.487 80 Q HN 0.265 nan 8.270 nan 0.000 0.426 81 Q N 0.958 120.778 119.800 0.033 0.000 2.299 81 Q HA 0.245 4.585 4.340 0.001 0.000 0.246 81 Q C -1.162 174.871 176.000 0.054 0.000 0.935 81 Q CA 0.012 55.843 55.803 0.047 0.000 0.887 81 Q CB 1.472 30.237 28.738 0.045 0.000 1.223 81 Q HN 0.669 nan 8.270 nan 0.000 0.439 82 Q N 1.828 121.676 119.800 0.080 0.000 2.337 82 Q HA 0.217 4.558 4.340 0.001 0.000 0.260 82 Q C -1.139 174.948 176.000 0.145 0.000 0.982 82 Q CA -0.378 55.479 55.803 0.090 0.000 0.734 82 Q CB 1.033 29.819 28.738 0.079 0.000 1.272 82 Q HN 0.378 nan 8.270 nan 0.000 0.461 83 K N 3.493 123.952 120.400 0.099 0.000 2.484 83 K HA 0.116 4.436 4.320 0.001 0.000 0.280 83 K C -0.233 176.448 176.600 0.135 0.000 1.013 83 K CA 0.515 56.845 56.287 0.071 0.000 1.029 83 K CB 0.130 32.631 32.500 0.000 0.000 0.902 83 K HN 0.368 nan 8.250 nan 0.000 0.481 84 F N 0.133 120.093 119.950 0.017 0.000 2.631 84 F HA 0.635 5.163 4.527 0.002 0.000 0.328 84 F C -0.786 175.028 175.800 0.022 0.000 1.067 84 F CA -1.447 56.566 58.000 0.020 0.000 0.969 84 F CB 1.561 40.574 39.000 0.022 0.000 1.332 84 F HN 0.242 nan 8.300 nan 0.000 0.490 85 M N 3.215 122.848 119.600 0.056 0.000 2.124 85 M HA 0.684 5.165 4.480 0.001 0.000 0.280 85 M C -1.836 174.558 176.300 0.158 0.000 0.954 85 M CA -0.301 54.966 55.300 -0.054 0.000 0.958 85 M CB 1.333 33.915 32.600 -0.029 0.000 1.611 85 M HN 1.095 nan 8.290 nan 0.000 0.449 86 A N 5.278 128.212 122.820 0.190 0.000 2.288 86 A HA 0.974 5.295 4.320 0.001 0.000 0.328 86 A C -1.236 176.419 177.584 0.119 0.000 1.123 86 A CA -0.784 51.392 52.037 0.232 0.000 0.861 86 A CB 1.381 20.590 19.000 0.348 0.000 1.272 86 A HN 1.000 nan 8.150 nan 0.000 0.490 87 L N -0.958 120.328 121.223 0.105 0.000 2.506 87 L HA 0.927 5.268 4.340 0.001 0.000 0.257 87 L C -0.393 176.507 176.870 0.051 0.000 0.964 87 L CA -0.207 54.672 54.840 0.065 0.000 0.836 87 L CB 1.795 43.891 42.059 0.061 0.000 1.384 87 L HN 1.136 nan 8.230 nan 0.000 0.410 88 G N 0.726 109.540 108.800 0.022 0.000 2.731 88 G HA2 0.566 4.526 3.960 0.001 0.000 0.309 88 G HA3 0.566 4.526 3.960 0.001 0.000 0.309 88 G C -1.897 172.996 174.900 -0.011 0.000 1.273 88 G CA -0.082 45.018 45.100 0.000 0.000 0.798 88 G HN 0.782 nan 8.290 nan 0.000 0.509 89 S N -2.009 113.676 115.700 -0.024 0.000 2.600 89 S HA 0.884 5.355 4.470 0.001 0.000 0.300 89 S C -0.068 174.515 174.600 -0.028 0.000 1.087 89 S CA 0.331 58.518 58.200 -0.022 0.000 0.965 89 S CB 1.584 64.769 63.200 -0.025 0.000 1.089 89 S HN 1.826 nan 8.310 nan 0.000 0.496 90 G N 0.360 109.147 108.800 -0.022 0.000 2.682 90 G HA2 0.635 4.596 3.960 0.001 0.000 0.290 90 G HA3 0.635 4.596 3.960 0.001 0.000 0.290 90 G C -1.950 172.938 174.900 -0.020 0.000 1.425 90 G CA -0.503 44.582 45.100 -0.024 0.000 0.807 90 G HN 0.943 nan 8.290 nan 0.000 0.482 91 V N 0.670 120.573 119.914 -0.019 0.000 2.577 91 V HA 0.404 4.525 4.120 0.001 0.000 0.303 91 V C -0.004 176.082 176.094 -0.013 0.000 1.042 91 V CA -0.620 61.670 62.300 -0.016 0.000 0.872 91 V CB 1.656 33.471 31.823 -0.014 0.000 0.998 91 V HN 0.696 nan 8.190 nan 0.000 0.423 92 I N 4.541 125.099 120.570 -0.020 0.000 2.505 92 I HA 0.094 4.264 4.170 0.001 0.000 0.287 92 I C 0.877 176.994 176.117 -0.000 0.000 1.104 92 I CA 0.363 61.652 61.300 -0.020 0.000 1.387 92 I CB 0.874 38.845 38.000 -0.048 0.000 1.404 92 I HN 0.608 nan 8.210 nan 0.000 0.528 93 I N 4.483 125.071 120.570 0.030 0.000 4.035 93 I HA 0.153 4.324 4.170 0.001 0.000 0.321 93 I C 0.252 176.406 176.117 0.061 0.000 1.289 93 I CA 0.875 62.200 61.300 0.041 0.000 1.236 93 I CB 0.217 38.244 38.000 0.045 0.000 1.076 93 I HN 0.503 nan 8.210 nan 0.000 0.418 94 D N -0.371 120.072 120.400 0.071 0.000 2.616 94 D HA 0.357 4.998 4.640 0.001 0.000 0.238 94 D C 0.527 176.792 176.300 -0.059 0.000 1.354 94 D CA 0.160 54.179 54.000 0.032 0.000 0.970 94 D CB 1.969 42.837 40.800 0.114 0.000 1.369 94 D HN 0.058 nan 8.370 nan 0.000 0.585 95 A N 3.506 126.286 122.820 -0.066 0.000 1.929 95 A HA -0.110 4.210 4.320 0.001 0.000 0.216 95 A C 1.659 179.171 177.584 -0.120 0.000 1.176 95 A CA 1.613 53.595 52.037 -0.091 0.000 0.628 95 A CB -0.126 18.836 19.000 -0.063 0.000 0.816 95 A HN 0.604 nan 8.150 nan 0.000 0.444 96 D N -0.391 119.937 120.400 -0.120 0.000 2.084 96 D HA -0.123 4.518 4.640 0.001 0.000 0.196 96 D C 1.771 177.949 176.300 -0.202 0.000 0.985 96 D CA 1.273 55.196 54.000 -0.129 0.000 0.826 96 D CB 0.008 40.746 40.800 -0.103 0.000 0.978 96 D HN 0.129 nan 8.370 nan 0.000 0.456 97 K N -0.413 119.788 120.400 -0.331 0.000 2.366 97 K HA 0.153 4.474 4.320 0.001 0.000 0.198 97 K C 1.302 177.587 176.600 -0.524 0.000 1.044 97 K CA 0.850 56.792 56.287 -0.575 0.000 0.973 97 K CB -0.162 31.620 32.500 -1.197 0.000 0.767 97 K HN 0.319 nan 8.250 nan 0.000 0.475 98 G N 1.671 110.266 108.800 -0.342 0.000 2.225 98 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 98 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 98 G C -0.439 174.411 174.900 -0.083 0.000 1.060 98 G CA -0.190 44.784 45.100 -0.211 0.000 0.833 98 G HN 0.393 nan 8.290 nan 0.000 0.498 99 Y N -0.491 119.771 120.300 -0.062 0.000 2.486 99 Y HA 0.390 4.941 4.550 0.001 0.000 0.348 99 Y C 0.763 176.632 175.900 -0.052 0.000 1.000 99 Y CA -1.027 57.044 58.100 -0.048 0.000 1.253 99 Y CB 1.127 39.567 38.460 -0.035 0.000 1.140 99 Y HN 0.058 nan 8.280 nan 0.000 0.526 100 V N 6.032 126.018 119.914 0.120 0.000 2.384 100 V HA 0.175 4.296 4.120 0.001 0.000 0.287 100 V C -0.227 175.874 176.094 0.012 0.000 1.020 100 V CA -0.834 61.488 62.300 0.036 0.000 0.850 100 V CB 1.667 33.491 31.823 0.002 0.000 0.987 100 V HN 0.492 nan 8.190 nan 0.000 0.436 101 V N 5.551 125.464 119.914 -0.002 0.000 2.607 101 V HA 0.799 4.920 4.120 0.001 0.000 0.289 101 V C 0.141 176.219 176.094 -0.028 0.000 1.053 101 V CA 0.811 63.099 62.300 -0.021 0.000 0.996 101 V CB 1.702 33.512 31.823 -0.021 0.000 0.995 101 V HN 1.093 nan 8.190 nan 0.000 0.476 102 T N 3.923 118.454 114.554 -0.038 0.000 2.665 102 T HA 0.370 4.721 4.350 0.001 0.000 0.303 102 T C -0.851 173.803 174.700 -0.076 0.000 1.334 102 T CA -0.686 61.380 62.100 -0.055 0.000 1.011 102 T CB 1.191 70.024 68.868 -0.058 0.000 1.573 102 T HN 0.786 nan 8.240 nan 0.000 0.492 103 N N 2.269 120.886 118.700 -0.138 0.000 2.520 103 N HA 0.245 4.986 4.740 0.001 0.000 0.273 103 N C 1.254 176.635 175.510 -0.216 0.000 1.155 103 N CA -0.412 52.514 53.050 -0.208 0.000 0.967 103 N CB 0.654 38.850 38.487 -0.485 0.000 1.092 103 N HN 0.564 nan 8.380 nan 0.000 0.457 104 N N 1.846 120.488 118.700 -0.096 0.000 2.244 104 N HA -0.201 4.540 4.740 0.001 0.000 0.183 104 N C 1.053 176.549 175.510 -0.023 0.000 1.016 104 N CA 0.949 53.978 53.050 -0.036 0.000 0.866 104 N CB -0.011 38.488 38.487 0.019 0.000 0.980 104 N HN 0.715 nan 8.380 nan 0.000 0.430 105 H N -0.707 118.373 119.070 0.016 0.000 2.562 105 H HA 0.063 4.621 4.556 0.003 0.000 0.272 105 H C 1.181 176.525 175.328 0.028 0.000 1.019 105 H CA 0.359 56.412 56.048 0.009 0.000 1.160 105 H CB 0.235 29.998 29.762 0.001 0.000 1.334 105 H HN 0.077 nan 8.280 nan 0.000 0.611 106 V N 0.802 120.602 119.914 -0.189 0.000 3.151 106 V HA -0.085 4.036 4.120 0.001 0.000 0.241 106 V C 2.455 178.579 176.094 0.050 0.000 1.173 106 V CA 0.767 63.029 62.300 -0.064 0.000 1.154 106 V CB 0.684 32.400 31.823 -0.179 0.000 0.898 106 V HN 0.439 nan 8.190 nan 0.000 0.473 107 V N -2.688 117.235 119.914 0.015 0.000 3.647 107 V HA 0.262 4.382 4.120 0.001 0.000 0.279 107 V C 0.650 176.799 176.094 0.092 0.000 1.314 107 V CA 0.004 62.337 62.300 0.054 0.000 1.125 107 V CB -0.264 31.568 31.823 0.015 0.000 0.907 107 V HN 0.405 nan 8.190 nan 0.000 0.434 108 D N 2.629 123.085 120.400 0.094 0.000 2.425 108 D HA 0.037 4.677 4.640 0.001 0.000 0.247 108 D C 0.258 176.661 176.300 0.172 0.000 1.147 108 D CA 0.597 54.651 54.000 0.091 0.000 0.879 108 D CB 0.255 41.084 40.800 0.048 0.000 1.179 108 D HN 0.458 nan 8.370 nan 0.000 0.456 109 N N 1.158 119.949 118.700 0.151 0.000 2.758 109 N HA -0.184 4.557 4.740 0.001 0.000 0.248 109 N C -0.885 174.813 175.510 0.314 0.000 1.076 109 N CA 0.823 54.005 53.050 0.221 0.000 0.696 109 N CB -1.393 37.230 38.487 0.226 0.000 0.979 109 N HN 0.453 nan 8.380 nan 0.000 0.550 110 A N -0.716 122.209 122.820 0.176 0.000 2.306 110 A HA 0.648 4.968 4.320 0.001 0.000 0.314 110 A C 1.207 178.805 177.584 0.023 0.000 1.164 110 A CA -0.050 52.034 52.037 0.079 0.000 0.822 110 A CB 0.886 19.922 19.000 0.061 0.000 1.130 110 A HN 0.173 nan 8.150 nan 0.000 0.496 111 T N 0.493 115.025 114.554 -0.037 0.000 3.042 111 T HA 0.223 4.574 4.350 0.001 0.000 0.245 111 T C 0.087 174.770 174.700 -0.028 0.000 1.029 111 T CA 0.729 62.813 62.100 -0.028 0.000 1.120 111 T CB 0.200 69.038 68.868 -0.049 0.000 0.917 111 T HN 0.369 nan 8.240 nan 0.000 0.467 112 V N 2.152 122.036 119.914 -0.050 0.000 2.577 112 V HA 0.507 4.627 4.120 0.001 0.000 0.303 112 V C -1.207 174.870 176.094 -0.029 0.000 1.042 112 V CA -0.924 61.356 62.300 -0.034 0.000 0.872 112 V CB 2.073 33.870 31.823 -0.043 0.000 0.998 112 V HN 0.301 nan 8.190 nan 0.000 0.423 113 I N 4.981 125.549 120.570 -0.004 0.000 2.406 113 I HA 0.528 4.699 4.170 0.001 0.000 0.290 113 I C -0.230 175.900 176.117 0.022 0.000 0.999 113 I CA -0.642 60.662 61.300 0.007 0.000 1.124 113 I CB 1.774 39.785 38.000 0.018 0.000 1.289 113 I HN 0.435 nan 8.210 nan 0.000 0.441 114 K N 5.271 125.685 120.400 0.023 0.000 2.270 114 K HA 0.747 5.067 4.320 0.001 0.000 0.255 114 K C -1.255 175.377 176.600 0.054 0.000 0.936 114 K CA -0.768 55.545 56.287 0.043 0.000 0.809 114 K CB 3.132 35.649 32.500 0.029 0.000 1.131 114 K HN 0.263 nan 8.250 nan 0.000 0.427 115 V N 2.328 122.297 119.914 0.091 0.000 2.604 115 V HA 0.341 4.461 4.120 0.001 0.000 0.305 115 V C -0.757 175.425 176.094 0.146 0.000 1.043 115 V CA -0.824 61.532 62.300 0.093 0.000 0.888 115 V CB 1.734 33.600 31.823 0.070 0.000 0.995 115 V HN 0.749 nan 8.190 nan 0.000 0.429 116 Q N 3.501 123.364 119.800 0.106 0.000 2.304 116 Q HA 0.638 4.978 4.340 0.001 0.000 0.270 116 Q C -1.462 174.595 176.000 0.096 0.000 1.035 116 Q CA -0.608 55.269 55.803 0.123 0.000 0.781 116 Q CB 1.863 30.648 28.738 0.078 0.000 1.261 116 Q HN 0.732 nan 8.270 nan 0.000 0.444 117 L N 1.825 123.126 121.223 0.130 0.000 2.466 117 L HA 0.205 4.545 4.340 0.001 0.000 0.257 117 L C 1.534 178.440 176.870 0.060 0.000 1.189 117 L CA -0.046 54.842 54.840 0.080 0.000 0.813 117 L CB 0.802 42.926 42.059 0.109 0.000 1.118 117 L HN 0.905 nan 8.230 nan 0.000 0.471 118 S N -0.926 114.796 115.700 0.037 0.000 2.500 118 S HA -0.159 4.312 4.470 0.001 0.000 0.239 118 S C 1.050 175.671 174.600 0.034 0.000 0.989 118 S CA 0.922 59.140 58.200 0.030 0.000 0.951 118 S CB -0.488 62.724 63.200 0.019 0.000 0.759 118 S HN 0.859 nan 8.310 nan 0.000 0.523 119 D N 0.251 120.678 120.400 0.045 0.000 2.348 119 D HA 0.254 4.895 4.640 0.001 0.000 0.211 119 D C 1.467 177.793 176.300 0.043 0.000 0.998 119 D CA 0.733 54.758 54.000 0.042 0.000 0.873 119 D CB -0.581 40.247 40.800 0.047 0.000 0.925 119 D HN 0.568 nan 8.370 nan 0.000 0.524 120 G N -0.079 108.753 108.800 0.053 0.000 2.201 120 G HA2 -0.263 3.698 3.960 0.001 0.000 0.212 120 G HA3 -0.263 3.698 3.960 0.001 0.000 0.212 120 G C 0.210 175.139 174.900 0.049 0.000 0.994 120 G CA -0.261 44.865 45.100 0.045 0.000 0.644 120 G HN 0.391 nan 8.290 nan 0.000 0.508 121 R N 0.968 121.518 120.500 0.083 0.000 2.442 121 R HA 0.444 4.784 4.340 0.001 0.000 0.291 121 R C 0.135 176.507 176.300 0.119 0.000 1.069 121 R CA 0.271 56.412 56.100 0.069 0.000 1.022 121 R CB 0.524 30.919 30.300 0.159 0.000 0.976 121 R HN 0.251 nan 8.270 nan 0.000 0.443 122 K N 2.626 122.989 120.400 -0.062 0.000 2.123 122 K HA 0.453 4.774 4.320 0.001 0.000 0.259 122 K C -0.893 175.602 176.600 -0.176 0.000 0.960 122 K CA -0.391 55.901 56.287 0.007 0.000 0.872 122 K CB 1.173 33.657 32.500 -0.026 0.000 1.079 122 K HN 0.240 nan 8.250 nan 0.000 0.440 123 F N -0.106 119.842 119.950 -0.002 0.000 2.643 123 F HA 0.301 4.828 4.527 0.001 0.000 0.314 123 F C -0.020 175.779 175.800 -0.002 0.000 1.096 123 F CA -0.990 57.008 58.000 -0.003 0.000 0.953 123 F CB 1.635 40.633 39.000 -0.003 0.000 1.345 123 F HN 0.363 nan 8.300 nan 0.000 0.468 124 D N 0.403 120.928 120.400 0.208 0.000 2.332 124 D HA 0.757 5.397 4.640 0.001 0.000 0.252 124 D C -0.851 175.518 176.300 0.115 0.000 1.050 124 D CA -0.055 54.013 54.000 0.114 0.000 0.970 124 D CB 1.987 42.829 40.800 0.069 0.000 1.141 124 D HN 0.680 nan 8.370 nan 0.000 0.485 125 A N 0.746 123.609 122.820 0.072 0.000 2.587 125 A HA 0.634 4.955 4.320 0.001 0.000 0.293 125 A C -0.938 176.673 177.584 0.045 0.000 1.087 125 A CA -0.717 51.355 52.037 0.058 0.000 0.692 125 A CB 1.772 20.800 19.000 0.047 0.000 1.291 125 A HN 0.391 nan 8.150 nan 0.000 0.407 126 K N 1.059 121.487 120.400 0.047 0.000 2.395 126 K HA 0.579 4.900 4.320 0.001 0.000 0.247 126 K C -0.746 175.878 176.600 0.040 0.000 0.973 126 K CA -0.996 55.315 56.287 0.041 0.000 0.828 126 K CB 1.763 34.288 32.500 0.042 0.000 1.272 126 K HN 0.670 nan 8.250 nan 0.000 0.439 127 M N 2.143 121.761 119.600 0.031 0.000 2.238 127 M HA 0.023 4.504 4.480 0.001 0.000 0.347 127 M C 0.941 177.254 176.300 0.021 0.000 1.173 127 M CA 0.411 55.724 55.300 0.023 0.000 1.147 127 M CB 1.149 33.762 32.600 0.021 0.000 1.547 127 M HN 0.698 nan 8.290 nan 0.000 0.455 128 V N 0.610 120.524 119.914 0.001 0.000 3.431 128 V HA 0.615 4.736 4.120 0.001 0.000 0.255 128 V C 0.281 176.356 176.094 -0.030 0.000 1.403 128 V CA 0.927 63.219 62.300 -0.013 0.000 1.101 128 V CB 0.996 32.794 31.823 -0.041 0.000 0.891 128 V HN 0.868 nan 8.190 nan 0.000 0.446 129 G N 0.677 109.456 108.800 -0.034 0.000 2.601 129 G HA2 0.644 4.605 3.960 0.001 0.000 0.291 129 G HA3 0.644 4.605 3.960 0.001 0.000 0.291 129 G C -1.609 173.280 174.900 -0.019 0.000 1.456 129 G CA -0.340 44.745 45.100 -0.026 0.000 0.804 129 G HN 0.721 nan 8.290 nan 0.000 0.499 130 K N -0.682 119.714 120.400 -0.006 0.000 2.578 130 K HA 0.745 5.066 4.320 0.001 0.000 0.287 130 K C -2.218 174.385 176.600 0.005 0.000 1.010 130 K CA -1.048 55.238 56.287 -0.001 0.000 0.889 130 K CB 2.757 35.261 32.500 0.006 0.000 1.514 130 K HN 0.480 nan 8.250 nan 0.000 0.424 131 D N 0.842 121.248 120.400 0.010 0.000 2.351 131 D HA 0.293 4.934 4.640 0.001 0.000 0.235 131 D C -2.291 174.023 176.300 0.024 0.000 1.331 131 D CA -1.515 52.493 54.000 0.015 0.000 0.959 131 D CB 1.920 42.728 40.800 0.014 0.000 1.432 131 D HN 0.232 nan 8.370 nan 0.000 0.544 132 P HA -0.192 nan 4.420 nan 0.000 0.216 132 P C 1.568 178.887 177.300 0.032 0.000 1.150 132 P CA 0.649 63.766 63.100 0.028 0.000 0.843 132 P CB 0.260 31.969 31.700 0.016 0.000 0.787 133 R N 0.096 120.611 120.500 0.025 0.000 2.115 133 R HA -0.139 4.201 4.340 0.001 0.000 0.239 133 R C 2.187 178.523 176.300 0.059 0.000 1.133 133 R CA 2.497 58.613 56.100 0.027 0.000 0.935 133 R CB -1.530 28.782 30.300 0.021 0.000 0.853 133 R HN 0.338 nan 8.270 nan 0.000 0.433 134 S N -0.795 114.949 115.700 0.074 0.000 2.524 134 S HA 0.036 4.507 4.470 0.001 0.000 0.215 134 S C 0.190 174.856 174.600 0.110 0.000 0.986 134 S CA 0.455 58.726 58.200 0.118 0.000 0.911 134 S CB 0.455 63.717 63.200 0.102 0.000 0.805 134 S HN 0.343 nan 8.310 nan 0.000 0.501 135 D N 0.134 120.586 120.400 0.087 0.000 3.017 135 D HA -0.126 4.515 4.640 0.001 0.000 0.220 135 D C -0.917 175.414 176.300 0.051 0.000 1.141 135 D CA 0.482 54.541 54.000 0.097 0.000 0.848 135 D CB -1.569 39.330 40.800 0.165 0.000 1.102 135 D HN 0.433 nan 8.370 nan 0.000 0.427 136 I N 0.501 121.089 120.570 0.030 0.000 2.404 136 I HA 0.744 4.915 4.170 0.001 0.000 0.293 136 I C 0.814 176.926 176.117 -0.009 0.000 0.992 136 I CA -0.724 60.578 61.300 0.003 0.000 1.149 136 I CB 0.985 38.989 38.000 0.006 0.000 1.315 136 I HN 0.188 nan 8.210 nan 0.000 0.446 137 A N 7.104 129.909 122.820 -0.026 0.000 2.479 137 A HA 0.856 5.177 4.320 0.001 0.000 0.296 137 A C -1.487 176.073 177.584 -0.040 0.000 1.121 137 A CA -0.614 51.406 52.037 -0.028 0.000 0.743 137 A CB 2.335 21.318 19.000 -0.027 0.000 1.323 137 A HN 0.653 nan 8.150 nan 0.000 0.415 138 L N 2.286 123.480 121.223 -0.047 0.000 2.376 138 L HA 0.635 4.976 4.340 0.001 0.000 0.275 138 L C -1.026 175.819 176.870 -0.042 0.000 0.987 138 L CA -0.670 54.129 54.840 -0.068 0.000 0.828 138 L CB 1.357 43.331 42.059 -0.142 0.000 1.249 138 L HN 0.835 nan 8.230 nan 0.000 0.409 139 I N 1.092 121.658 120.570 -0.007 0.000 2.910 139 I HA 0.606 4.776 4.170 0.001 0.000 0.310 139 I C -0.973 175.202 176.117 0.096 0.000 1.043 139 I CA -0.746 60.572 61.300 0.030 0.000 1.053 139 I CB 2.128 40.142 38.000 0.023 0.000 1.242 139 I HN 0.644 nan 8.210 nan 0.000 0.452 140 Q N 3.570 123.439 119.800 0.115 0.000 2.321 140 Q HA 0.546 4.887 4.340 0.001 0.000 0.270 140 Q C -1.455 174.582 176.000 0.061 0.000 1.032 140 Q CA -0.763 55.135 55.803 0.158 0.000 0.784 140 Q CB 2.279 31.160 28.738 0.237 0.000 1.264 140 Q HN 0.755 nan 8.270 nan 0.000 0.448 141 I N 3.726 124.297 120.570 0.002 0.000 2.588 141 I HA 0.004 4.175 4.170 0.001 0.000 0.283 141 I C 0.265 176.393 176.117 0.018 0.000 1.119 141 I CA -0.198 61.085 61.300 -0.028 0.000 1.419 141 I CB 0.809 38.686 38.000 -0.204 0.000 1.394 141 I HN 0.491 nan 8.210 nan 0.000 0.562 142 Q N 6.325 126.182 119.800 0.095 0.000 2.288 142 Q HA 0.138 4.479 4.340 0.001 0.000 0.258 142 Q C -0.221 175.880 176.000 0.169 0.000 0.957 142 Q CA -0.224 55.642 55.803 0.105 0.000 0.919 142 Q CB 0.605 29.403 28.738 0.101 0.000 1.185 142 Q HN 0.552 nan 8.270 nan 0.000 0.408 143 N N 1.265 120.029 118.700 0.107 0.000 2.641 143 N HA -0.124 4.616 4.740 0.001 0.000 0.267 143 N C -2.470 173.178 175.510 0.230 0.000 1.087 143 N CA 0.367 53.492 53.050 0.126 0.000 0.731 143 N CB -1.122 37.431 38.487 0.110 0.000 0.886 143 N HN 0.441 nan 8.380 nan 0.000 0.547 144 P HA 0.259 nan 4.420 nan 0.000 0.280 144 P C -0.299 177.047 177.300 0.077 0.000 1.244 144 P CA 0.060 63.165 63.100 0.008 0.000 0.784 144 P CB 1.386 32.985 31.700 -0.167 0.000 0.913 145 K N 2.948 123.444 120.400 0.159 0.000 2.482 145 K HA 0.245 4.566 4.320 0.001 0.000 0.251 145 K C -0.450 176.204 176.600 0.091 0.000 0.936 145 K CA -0.521 55.843 56.287 0.129 0.000 0.791 145 K CB 0.671 33.275 32.500 0.172 0.000 1.213 145 K HN 0.314 nan 8.250 nan 0.000 0.428 146 N N 2.406 121.127 118.700 0.035 0.000 2.696 146 N HA -0.213 4.527 4.740 0.001 0.000 0.256 146 N C -1.188 174.320 175.510 -0.003 0.000 1.031 146 N CA 0.696 53.758 53.050 0.020 0.000 0.730 146 N CB -0.907 37.605 38.487 0.042 0.000 0.894 146 N HN 0.345 nan 8.380 nan 0.000 0.544 147 L N 0.371 121.567 121.223 -0.045 0.000 2.344 147 L HA 0.514 4.855 4.340 0.001 0.000 0.272 147 L C 0.816 177.654 176.870 -0.054 0.000 1.035 147 L CA -0.106 54.688 54.840 -0.078 0.000 0.807 147 L CB 1.654 43.627 42.059 -0.144 0.000 1.237 147 L HN 0.108 nan 8.230 nan 0.000 0.442 148 T N 1.809 116.334 114.554 -0.049 0.000 2.792 148 T HA 0.764 5.115 4.350 0.001 0.000 0.280 148 T C -0.348 174.331 174.700 -0.034 0.000 0.990 148 T CA -0.567 61.513 62.100 -0.033 0.000 0.960 148 T CB 1.476 70.332 68.868 -0.020 0.000 0.939 148 T HN 0.686 nan 8.240 nan 0.000 0.439 149 A N 3.117 125.921 122.820 -0.027 0.000 2.306 149 A HA 0.763 5.084 4.320 0.001 0.000 0.314 149 A C -0.001 177.576 177.584 -0.012 0.000 1.164 149 A CA -0.685 51.340 52.037 -0.019 0.000 0.822 149 A CB 0.295 19.287 19.000 -0.014 0.000 1.130 149 A HN 0.869 nan 8.150 nan 0.000 0.496 150 I N 0.844 121.409 120.570 -0.008 0.000 2.779 150 I HA 0.227 4.398 4.170 0.001 0.000 0.285 150 I C 0.575 176.691 176.117 -0.003 0.000 1.134 150 I CA 0.021 61.317 61.300 -0.006 0.000 1.398 150 I CB 0.710 38.706 38.000 -0.006 0.000 1.404 150 I HN 0.632 nan 8.210 nan 0.000 0.587 151 K N 7.709 128.107 120.400 -0.002 0.000 2.211 151 K HA 0.400 4.721 4.320 0.001 0.000 0.275 151 K C -0.971 175.629 176.600 -0.000 0.000 1.024 151 K CA -0.549 55.738 56.287 -0.000 0.000 0.887 151 K CB 0.775 33.275 32.500 -0.001 0.000 1.084 151 K HN 0.644 nan 8.250 nan 0.000 0.463 152 M N 2.888 122.489 119.600 0.001 0.000 2.274 152 M HA 0.299 4.780 4.480 0.001 0.000 0.344 152 M C 0.035 176.336 176.300 0.001 0.000 1.161 152 M CA -0.462 54.838 55.300 0.000 0.000 1.126 152 M CB 1.646 34.247 32.600 0.002 0.000 1.522 152 M HN 0.709 nan 8.290 nan 0.000 0.461 153 A N 1.140 123.960 122.820 -0.000 0.000 2.299 153 A HA 0.417 4.737 4.320 0.001 0.000 0.332 153 A C -0.857 176.727 177.584 0.000 0.000 1.131 153 A CA -0.651 51.386 52.037 0.001 0.000 0.844 153 A CB 0.803 19.804 19.000 0.000 0.000 1.251 153 A HN 0.731 nan 8.150 nan 0.000 0.486 154 D N 0.726 121.127 120.400 0.002 0.000 2.374 154 D HA 0.267 4.908 4.640 0.001 0.000 0.240 154 D C 1.049 177.350 176.300 0.000 0.000 1.229 154 D CA 0.382 54.383 54.000 0.002 0.000 0.895 154 D CB 0.465 41.267 40.800 0.003 0.000 1.046 154 D HN 0.280 nan 8.370 nan 0.000 0.498 155 S N 2.894 118.593 115.700 -0.001 0.000 2.380 155 S HA -0.204 4.267 4.470 0.001 0.000 0.229 155 S C 1.226 175.825 174.600 -0.001 0.000 1.043 155 S CA 1.117 59.315 58.200 -0.003 0.000 1.038 155 S CB -0.060 63.138 63.200 -0.002 0.000 0.872 155 S HN 0.616 nan 8.310 nan 0.000 0.456 156 D N 1.609 122.011 120.400 0.003 0.000 2.271 156 D HA -0.062 4.579 4.640 0.001 0.000 0.207 156 D C 1.729 178.030 176.300 0.002 0.000 0.983 156 D CA 1.089 55.092 54.000 0.004 0.000 0.878 156 D CB -0.261 40.542 40.800 0.006 0.000 0.920 156 D HN 0.489 nan 8.370 nan 0.000 0.479 157 A N 0.217 123.037 122.820 0.001 0.000 2.238 157 A HA 0.089 4.410 4.320 0.001 0.000 0.208 157 A C 1.127 178.710 177.584 -0.003 0.000 1.177 157 A CA -0.135 51.902 52.037 0.000 0.000 0.804 157 A CB -0.182 18.819 19.000 0.002 0.000 0.823 157 A HN 0.144 nan 8.150 nan 0.000 0.482 158 L N 0.997 122.217 121.223 -0.006 0.000 2.416 158 L HA 0.220 4.560 4.340 0.001 0.000 0.272 158 L C 0.431 177.292 176.870 -0.016 0.000 1.161 158 L CA 0.079 54.912 54.840 -0.012 0.000 0.845 158 L CB 0.559 42.608 42.059 -0.016 0.000 1.119 158 L HN 0.363 nan 8.230 nan 0.000 0.464 159 R N 1.942 122.428 120.500 -0.024 0.000 2.803 159 R HA 0.314 4.654 4.340 0.001 0.000 0.276 159 R C 0.670 176.940 176.300 -0.050 0.000 0.978 159 R CA -0.877 55.205 56.100 -0.030 0.000 0.939 159 R CB 2.105 32.389 30.300 -0.027 0.000 1.179 159 R HN 0.355 nan 8.270 nan 0.000 0.472 160 V N 1.393 121.275 119.914 -0.053 0.000 2.220 160 V HA -0.205 3.916 4.120 0.001 0.000 0.246 160 V C 2.075 178.103 176.094 -0.110 0.000 1.049 160 V CA 2.602 64.859 62.300 -0.073 0.000 1.003 160 V CB -0.605 31.181 31.823 -0.061 0.000 0.634 160 V HN 1.120 nan 8.190 nan 0.000 0.444 161 G N -0.355 108.374 108.800 -0.117 0.000 2.615 161 G HA2 -0.154 3.807 3.960 0.001 0.000 0.213 161 G HA3 -0.154 3.807 3.960 0.001 0.000 0.213 161 G C 0.223 174.945 174.900 -0.296 0.000 1.135 161 G CA 0.262 45.249 45.100 -0.187 0.000 0.772 161 G HN 0.511 nan 8.290 nan 0.000 0.542 162 D N -0.263 120.017 120.400 -0.200 0.000 2.424 162 D HA 0.196 4.837 4.640 0.001 0.000 0.244 162 D C -0.049 176.120 176.300 -0.218 0.000 1.134 162 D CA 0.049 53.947 54.000 -0.169 0.000 0.881 162 D CB 0.409 41.172 40.800 -0.060 0.000 1.191 162 D HN 0.246 nan 8.370 nan 0.000 0.445 163 Y N 0.732 121.021 120.300 -0.017 0.000 2.377 163 Y HA 0.277 4.828 4.550 0.001 0.000 0.330 163 Y C 1.403 177.291 175.900 -0.020 0.000 1.108 163 Y CA -0.259 57.831 58.100 -0.018 0.000 1.308 163 Y CB 0.715 39.167 38.460 -0.014 0.000 1.216 163 Y HN 0.198 nan 8.280 nan 0.000 0.518 164 T N -0.617 114.005 114.554 0.114 0.000 2.916 164 T HA 0.845 5.196 4.350 0.001 0.000 0.292 164 T C -1.198 173.533 174.700 0.051 0.000 1.064 164 T CA -0.917 61.216 62.100 0.054 0.000 1.011 164 T CB 1.639 70.509 68.868 0.004 0.000 1.152 164 T HN 0.316 nan 8.240 nan 0.000 0.510 165 V N 0.760 120.689 119.914 0.026 0.000 2.686 165 V HA 0.787 4.908 4.120 0.001 0.000 0.306 165 V C -0.193 175.902 176.094 0.001 0.000 1.065 165 V CA -0.956 61.354 62.300 0.016 0.000 0.894 165 V CB 1.622 33.454 31.823 0.014 0.000 1.004 165 V HN 1.376 nan 8.190 nan 0.000 0.424 166 A N 5.966 128.785 122.820 -0.003 0.000 2.318 166 A HA 0.925 5.246 4.320 0.001 0.000 0.324 166 A C -0.828 176.749 177.584 -0.013 0.000 1.170 166 A CA -0.465 51.566 52.037 -0.011 0.000 0.810 166 A CB 0.680 19.672 19.000 -0.014 0.000 1.198 166 A HN 0.757 nan 8.150 nan 0.000 0.484 167 I N 2.002 122.563 120.570 -0.016 0.000 2.433 167 I HA 0.687 4.858 4.170 0.001 0.000 0.292 167 I C 0.640 176.741 176.117 -0.027 0.000 1.001 167 I CA -0.233 61.056 61.300 -0.019 0.000 1.119 167 I CB 2.363 40.355 38.000 -0.013 0.000 1.289 167 I HN 0.800 nan 8.210 nan 0.000 0.438 168 G N 3.491 112.267 108.800 -0.039 0.000 2.663 168 G HA2 0.272 4.233 3.960 0.001 0.000 0.299 168 G HA3 0.272 4.233 3.960 0.001 0.000 0.299 168 G C -1.606 173.252 174.900 -0.070 0.000 1.372 168 G CA -0.620 44.448 45.100 -0.052 0.000 0.781 168 G HN 0.623 nan 8.290 nan 0.000 0.491 169 N N 0.754 119.405 118.700 -0.082 0.000 2.757 169 N HA 0.282 5.023 4.740 0.001 0.000 0.296 169 N C -1.499 173.918 175.510 -0.156 0.000 1.874 169 N CA -1.759 51.239 53.050 -0.086 0.000 0.885 169 N CB 1.620 40.089 38.487 -0.031 0.000 1.242 169 N HN 0.195 nan 8.380 nan 0.000 0.488 170 P HA -0.087 nan 4.420 nan 0.000 0.222 170 P C 0.070 176.991 177.300 -0.633 0.000 1.147 170 P CA 1.094 63.827 63.100 -0.611 0.000 0.790 170 P CB 0.006 31.101 31.700 -1.007 0.000 0.780 171 F N -2.534 117.436 119.950 0.034 0.000 2.856 171 F HA 0.419 4.945 4.527 -0.001 0.000 0.338 171 F C 1.541 177.358 175.800 0.030 0.000 1.100 171 F CA 0.015 58.034 58.000 0.031 0.000 1.150 171 F CB 0.195 39.210 39.000 0.025 0.000 1.101 171 F HN -0.050 nan 8.300 nan 0.000 0.548 172 G N 1.998 110.880 108.800 0.137 0.000 2.143 172 G HA2 -0.283 3.677 3.960 0.001 0.000 0.249 172 G HA3 -0.283 3.677 3.960 0.001 0.000 0.249 172 G C 0.838 175.800 174.900 0.104 0.000 0.981 172 G CA 0.611 45.771 45.100 0.100 0.000 0.665 172 G HN 0.336 nan 8.290 nan 0.000 0.528 173 L N -1.734 119.574 121.223 0.142 0.000 2.607 173 L HA 0.599 4.939 4.340 0.001 0.000 0.228 173 L C 0.974 177.896 176.870 0.086 0.000 1.123 173 L CA 1.218 56.130 54.840 0.119 0.000 0.890 173 L CB -1.388 40.768 42.059 0.161 0.000 1.103 173 L HN 1.716 nan 8.230 nan 0.000 0.468 174 G N 0.193 109.035 108.800 0.069 0.000 2.270 174 G HA2 -0.034 3.927 3.960 0.001 0.000 0.268 174 G HA3 -0.034 3.927 3.960 0.001 0.000 0.268 174 G C -1.509 173.406 174.900 0.025 0.000 1.312 174 G CA -0.648 44.479 45.100 0.045 0.000 1.050 174 G HN 0.201 nan 8.290 nan 0.000 0.474 175 E N 0.055 120.266 120.200 0.018 0.000 2.301 175 E HA 0.679 5.029 4.350 0.001 0.000 0.275 175 E C -0.272 176.329 176.600 0.002 0.000 1.030 175 E CA 0.071 56.471 56.400 0.001 0.000 0.852 175 E CB 1.545 31.247 29.700 0.003 0.000 1.060 175 E HN 0.505 nan 8.360 nan 0.000 0.401 176 T N 1.714 116.255 114.554 -0.022 0.000 2.841 176 T HA 0.489 4.840 4.350 0.001 0.000 0.285 176 T C -0.914 173.775 174.700 -0.017 0.000 0.991 176 T CA -0.647 61.442 62.100 -0.017 0.000 0.966 176 T CB 0.991 69.824 68.868 -0.058 0.000 0.962 176 T HN 0.114 nan 8.240 nan 0.000 0.438 177 V N 3.903 123.816 119.914 -0.001 0.000 2.513 177 V HA 0.797 4.918 4.120 0.001 0.000 0.299 177 V C 0.329 176.426 176.094 0.004 0.000 1.035 177 V CA -0.751 61.549 62.300 -0.001 0.000 0.889 177 V CB 1.833 33.658 31.823 0.003 0.000 0.988 177 V HN 1.109 nan 8.190 nan 0.000 0.440 178 T N 0.515 115.071 114.554 0.003 0.000 2.906 178 T HA 0.797 5.148 4.350 0.001 0.000 0.295 178 T C -0.411 174.297 174.700 0.013 0.000 1.061 178 T CA -0.647 61.458 62.100 0.009 0.000 1.000 178 T CB 1.970 70.842 68.868 0.006 0.000 1.103 178 T HN 0.792 nan 8.240 nan 0.000 0.486 179 S N 0.006 115.719 115.700 0.022 0.000 2.638 179 S HA 1.030 5.501 4.470 0.001 0.000 0.302 179 S C 0.163 174.790 174.600 0.044 0.000 1.096 179 S CA -0.314 57.908 58.200 0.038 0.000 0.953 179 S CB 1.678 64.905 63.200 0.046 0.000 1.107 179 S HN 1.701 nan 8.310 nan 0.000 0.503 180 G N 0.022 108.861 108.800 0.065 0.000 2.450 180 G HA2 0.542 4.503 3.960 0.001 0.000 0.273 180 G HA3 0.542 4.503 3.960 0.001 0.000 0.273 180 G C -1.467 173.451 174.900 0.031 0.000 1.221 180 G CA -0.259 44.866 45.100 0.041 0.000 0.900 180 G HN 1.511 nan 8.290 nan 0.000 0.483 181 I N -2.324 118.216 120.570 -0.051 0.000 3.191 181 I HA 0.799 4.970 4.170 0.001 0.000 0.313 181 I C -0.702 175.348 176.117 -0.111 0.000 1.193 181 I CA -1.446 59.774 61.300 -0.133 0.000 0.968 181 I CB 1.998 39.856 38.000 -0.236 0.000 1.262 181 I HN 0.351 nan 8.210 nan 0.000 0.456 182 V N 2.937 122.778 119.914 -0.122 0.000 2.439 182 V HA 0.122 4.242 4.120 0.001 0.000 0.271 182 V C 0.939 176.968 176.094 -0.108 0.000 1.040 182 V CA 0.319 62.557 62.300 -0.102 0.000 1.002 182 V CB 0.607 32.378 31.823 -0.086 0.000 1.000 182 V HN 0.914 nan 8.190 nan 0.000 0.477 183 S N 3.046 118.679 115.700 -0.112 0.000 2.486 183 S HA 0.499 4.969 4.470 0.001 0.000 0.220 183 S C 0.583 175.128 174.600 -0.091 0.000 1.011 183 S CA 0.589 58.725 58.200 -0.106 0.000 0.921 183 S CB 0.459 63.586 63.200 -0.122 0.000 0.785 183 S HN 1.019 nan 8.310 nan 0.000 0.517 184 A N 0.633 123.399 122.820 -0.090 0.000 2.599 184 A HA 0.614 4.935 4.320 0.001 0.000 0.294 184 A C -1.445 176.119 177.584 -0.034 0.000 1.055 184 A CA -0.495 51.508 52.037 -0.056 0.000 0.683 184 A CB 0.598 19.566 19.000 -0.052 0.000 1.278 184 A HN 0.089 nan 8.150 nan 0.000 0.412 185 L N 1.974 123.194 121.223 -0.004 0.000 3.096 185 L HA 0.542 4.883 4.340 0.001 0.000 0.247 185 L C 0.722 177.627 176.870 0.059 0.000 1.321 185 L CA 0.898 55.748 54.840 0.017 0.000 1.044 185 L CB -0.605 41.458 42.059 0.007 0.000 1.434 185 L HN 1.095 nan 8.230 nan 0.000 0.533 197 N N -0.767 118.008 118.700 0.125 0.000 2.317 197 N HA 0.732 5.473 4.740 0.001 0.000 0.245 197 N C -0.957 174.753 175.510 0.334 0.000 1.294 197 N CA 0.322 53.470 53.050 0.162 0.000 0.924 197 N CB 0.322 38.868 38.487 0.100 0.000 1.186 197 N HN 0.640 nan 8.380 nan 0.000 0.495 198 F N 0.225 120.202 119.950 0.045 0.000 2.688 198 F HA 0.369 4.896 4.527 0.000 0.000 0.332 198 F C -1.233 174.601 175.800 0.057 0.000 1.131 198 F CA -0.562 57.484 58.000 0.077 0.000 1.113 198 F CB 0.678 39.752 39.000 0.124 0.000 1.359 198 F HN 0.285 nan 8.300 nan 0.000 0.551 199 I N 4.242 124.745 120.570 -0.113 0.000 2.499 199 I HA 0.395 4.566 4.170 0.001 0.000 0.296 199 I C -0.356 175.668 176.117 -0.154 0.000 0.992 199 I CA -0.520 60.722 61.300 -0.096 0.000 1.297 199 I CB 1.684 39.611 38.000 -0.122 0.000 1.410 199 I HN 0.515 nan 8.210 nan 0.000 0.507 200 Q N 2.995 122.687 119.800 -0.180 0.000 2.337 200 Q HA 0.562 4.903 4.340 0.001 0.000 0.266 200 Q C -0.999 174.853 176.000 -0.247 0.000 1.023 200 Q CA -0.467 55.120 55.803 -0.359 0.000 0.829 200 Q CB 2.385 30.907 28.738 -0.359 0.000 1.306 200 Q HN 0.692 nan 8.270 nan 0.000 0.449 201 T N 0.386 114.787 114.554 -0.254 0.000 2.932 201 T HA 0.154 4.505 4.350 0.001 0.000 0.318 201 T C -0.916 173.708 174.700 -0.126 0.000 1.265 201 T CA -0.637 61.371 62.100 -0.154 0.000 1.036 201 T CB 0.977 69.780 68.868 -0.109 0.000 1.209 201 T HN 0.740 nan 8.240 nan 0.000 0.484 202 D N 2.040 122.388 120.400 -0.087 0.000 2.342 202 D HA 0.239 4.880 4.640 0.001 0.000 0.221 202 D C 1.321 177.603 176.300 -0.030 0.000 1.101 202 D CA 0.050 54.017 54.000 -0.055 0.000 0.837 202 D CB 0.009 40.782 40.800 -0.045 0.000 0.938 202 D HN 0.488 nan 8.370 nan 0.000 0.508 203 A N -0.219 122.582 122.820 -0.032 0.000 2.251 203 A HA 0.603 4.924 4.320 0.001 0.000 0.209 203 A C 0.957 178.535 177.584 -0.010 0.000 1.187 203 A CA 0.393 52.423 52.037 -0.012 0.000 0.823 203 A CB 0.065 19.059 19.000 -0.009 0.000 0.846 203 A HN 0.456 nan 8.150 nan 0.000 0.486 204 A N -0.322 122.490 122.820 -0.014 0.000 2.608 204 A HA 0.614 4.935 4.320 0.001 0.000 0.292 204 A C -0.602 176.989 177.584 0.011 0.000 1.066 204 A CA -0.501 51.535 52.037 -0.002 0.000 0.676 204 A CB 0.464 19.461 19.000 -0.004 0.000 1.277 204 A HN 0.726 nan 8.150 nan 0.000 0.413 205 I N -1.175 119.411 120.570 0.026 0.000 2.707 205 I HA 0.494 4.665 4.170 0.001 0.000 0.309 205 I C 0.055 176.213 176.117 0.068 0.000 1.001 205 I CA -0.783 60.545 61.300 0.047 0.000 1.129 205 I CB 1.832 39.858 38.000 0.043 0.000 1.308 205 I HN 0.760 nan 8.210 nan 0.000 0.466 206 N N 3.823 122.582 118.700 0.099 0.000 2.400 206 N HA 0.162 4.902 4.740 0.001 0.000 0.267 206 N C -0.784 174.753 175.510 0.046 0.000 1.208 206 N CA -0.351 52.761 53.050 0.103 0.000 0.951 206 N CB 0.324 38.893 38.487 0.136 0.000 1.227 206 N HN 0.447 nan 8.380 nan 0.000 0.488 207 R N 1.313 121.828 120.500 0.024 0.000 2.831 207 R HA 0.311 4.651 4.340 0.001 0.000 0.266 207 R C 0.715 176.993 176.300 -0.036 0.000 1.051 207 R CA -0.671 55.429 56.100 -0.000 0.000 0.943 207 R CB 0.620 30.927 30.300 0.012 0.000 1.228 207 R HN 0.526 nan 8.270 nan 0.000 0.467 208 G N 0.399 109.171 108.800 -0.046 0.000 2.595 208 G HA2 -0.135 3.826 3.960 0.001 0.000 0.213 208 G HA3 -0.135 3.826 3.960 0.001 0.000 0.213 208 G C 0.496 175.430 174.900 0.056 0.000 1.141 208 G CA 0.073 45.122 45.100 -0.086 0.000 0.806 208 G HN 0.527 nan 8.290 nan 0.000 0.530 209 N N 0.135 118.851 118.700 0.026 0.000 2.575 209 N HA 0.207 4.947 4.740 0.001 0.000 0.275 209 N C -0.520 174.958 175.510 -0.055 0.000 1.202 209 N CA -0.357 52.691 53.050 -0.003 0.000 0.945 209 N CB 0.596 39.058 38.487 -0.041 0.000 1.247 209 N HN -0.115 nan 8.380 nan 0.000 0.510 210 S N -0.746 114.956 115.700 0.004 0.000 2.592 210 S HA 0.483 4.954 4.470 0.001 0.000 0.151 210 S C 0.133 174.758 174.600 0.042 0.000 1.280 210 S CA -0.757 57.438 58.200 -0.008 0.000 1.187 210 S CB 0.443 63.635 63.200 -0.014 0.000 1.471 210 S HN 0.540 nan 8.310 nan 0.000 0.409 211 G N 0.636 109.467 108.800 0.051 0.000 4.530 211 G HA2 0.486 4.447 3.960 0.001 0.000 0.284 211 G HA3 0.486 4.447 3.960 0.001 0.000 0.284 211 G C 0.572 175.480 174.900 0.014 0.000 1.008 211 G CA 0.158 45.301 45.100 0.071 0.000 0.770 211 G HN 0.696 nan 8.290 nan 0.000 0.424 212 G N 0.742 109.539 108.800 -0.005 0.000 2.467 212 G HA2 0.492 4.453 3.960 0.001 0.000 0.243 212 G HA3 0.492 4.453 3.960 0.001 0.000 0.243 212 G C 0.467 175.356 174.900 -0.018 0.000 1.521 212 G CA 0.368 45.457 45.100 -0.017 0.000 1.055 212 G HN 0.815 nan 8.290 nan 0.000 0.553 213 A N -1.304 121.504 122.820 -0.019 0.000 2.306 213 A HA 0.621 4.942 4.320 0.001 0.000 0.314 213 A C -0.824 176.748 177.584 -0.020 0.000 1.164 213 A CA -0.416 51.609 52.037 -0.020 0.000 0.822 213 A CB 1.350 20.340 19.000 -0.017 0.000 1.130 213 A HN 0.659 nan 8.150 nan 0.000 0.496 214 L N 3.270 124.478 121.223 -0.024 0.000 2.282 214 L HA 0.663 5.004 4.340 0.001 0.000 0.288 214 L C -0.656 176.204 176.870 -0.017 0.000 1.033 214 L CA 0.029 54.854 54.840 -0.024 0.000 0.807 214 L CB 1.377 43.412 42.059 -0.039 0.000 1.209 214 L HN 0.442 nan 8.230 nan 0.000 0.423 215 V N 4.418 124.327 119.914 -0.009 0.000 2.914 215 V HA 0.554 4.675 4.120 0.001 0.000 0.314 215 V C -0.466 175.633 176.094 0.008 0.000 1.084 215 V CA -0.865 61.434 62.300 -0.002 0.000 0.963 215 V CB 2.334 34.156 31.823 -0.002 0.000 1.025 215 V HN 0.951 nan 8.190 nan 0.000 0.432 216 N N 2.423 121.130 118.700 0.011 0.000 2.447 216 N HA 0.299 5.040 4.740 0.001 0.000 0.271 216 N C 0.530 176.055 175.510 0.026 0.000 1.226 216 N CA -0.680 52.386 53.050 0.026 0.000 0.980 216 N CB 0.368 38.869 38.487 0.023 0.000 1.206 216 N HN 0.276 nan 8.380 nan 0.000 0.558 217 L N -0.256 120.990 121.223 0.038 0.000 2.187 217 L HA -0.052 4.289 4.340 0.001 0.000 0.213 217 L C 1.061 177.934 176.870 0.005 0.000 1.100 217 L CA 1.360 56.210 54.840 0.017 0.000 0.765 217 L CB -1.432 40.637 42.059 0.016 0.000 0.904 217 L HN 0.610 nan 8.230 nan 0.000 0.437 218 N N -0.052 118.653 118.700 0.009 0.000 2.449 218 N HA 0.060 4.800 4.740 0.001 0.000 0.191 218 N C 1.260 176.771 175.510 0.002 0.000 1.161 218 N CA 0.846 53.898 53.050 0.004 0.000 0.863 218 N CB 0.178 38.668 38.487 0.005 0.000 0.980 218 N HN 0.355 nan 8.380 nan 0.000 0.458 219 G N 1.006 109.807 108.800 0.002 0.000 2.198 219 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 219 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 219 G C -0.297 174.603 174.900 -0.000 0.000 1.025 219 G CA 0.070 45.170 45.100 0.000 0.000 0.769 219 G HN 0.421 nan 8.290 nan 0.000 0.507 220 E N -1.054 119.146 120.200 0.001 0.000 2.214 220 E HA 0.566 4.917 4.350 0.001 0.000 0.274 220 E C -0.003 176.596 176.600 -0.002 0.000 0.977 220 E CA -1.180 55.220 56.400 -0.000 0.000 0.827 220 E CB 1.901 31.602 29.700 0.001 0.000 1.130 220 E HN 0.173 nan 8.360 nan 0.000 0.394 221 L N 4.184 125.404 121.223 -0.004 0.000 2.433 221 L HA 0.113 4.454 4.340 0.001 0.000 0.275 221 L C 0.458 177.322 176.870 -0.010 0.000 1.128 221 L CA 0.599 55.434 54.840 -0.008 0.000 0.875 221 L CB 0.135 42.188 42.059 -0.009 0.000 1.171 221 L HN 0.636 nan 8.230 nan 0.000 0.463 222 I N 1.680 122.241 120.570 -0.014 0.000 4.070 222 I HA 0.606 4.777 4.170 0.001 0.000 0.328 222 I C 0.743 176.843 176.117 -0.029 0.000 1.298 222 I CA 0.209 61.498 61.300 -0.018 0.000 1.173 222 I CB -0.027 37.963 38.000 -0.017 0.000 1.051 222 I HN 0.627 nan 8.210 nan 0.000 0.409 223 G N 1.436 110.216 108.800 -0.034 0.000 2.356 223 G HA2 0.451 4.412 3.960 0.001 0.000 0.294 223 G HA3 0.451 4.412 3.960 0.001 0.000 0.294 223 G C -1.817 173.055 174.900 -0.047 0.000 1.423 223 G CA -0.553 44.518 45.100 -0.049 0.000 0.806 223 G HN -0.035 nan 8.290 nan 0.000 0.527 224 I N 1.159 121.694 120.570 -0.058 0.000 2.406 224 I HA 0.300 4.471 4.170 0.001 0.000 0.290 224 I C 0.028 176.111 176.117 -0.056 0.000 0.999 224 I CA -0.959 60.314 61.300 -0.045 0.000 1.124 224 I CB 1.083 39.063 38.000 -0.035 0.000 1.289 224 I HN 0.494 nan 8.210 nan 0.000 0.441 225 N N 3.311 121.990 118.700 -0.034 0.000 2.518 225 N HA 0.365 5.106 4.740 0.001 0.000 0.266 225 N C -0.013 175.513 175.510 0.026 0.000 1.196 225 N CA 0.283 53.321 53.050 -0.019 0.000 0.947 225 N CB 1.143 39.627 38.487 -0.005 0.000 1.098 225 N HN 0.613 nan 8.380 nan 0.000 0.450 226 T N -0.125 114.456 114.554 0.046 0.000 2.816 226 T HA 0.698 5.048 4.350 0.001 0.000 0.299 226 T C -1.667 173.098 174.700 0.108 0.000 1.230 226 T CA -0.625 61.539 62.100 0.108 0.000 1.007 226 T CB 1.129 70.058 68.868 0.101 0.000 1.289 226 T HN 0.452 nan 8.240 nan 0.000 0.508 227 A N 2.198 125.055 122.820 0.062 0.000 2.324 227 A HA 0.831 5.152 4.320 0.001 0.000 0.330 227 A C -0.912 176.656 177.584 -0.026 0.000 1.165 227 A CA -0.484 51.549 52.037 -0.006 0.000 0.813 227 A CB 0.485 19.412 19.000 -0.122 0.000 1.197 227 A HN 0.671 nan 8.150 nan 0.000 0.484 237 G N 2.315 111.176 108.800 0.102 0.000 2.205 237 G HA2 -0.068 3.893 3.960 0.001 0.000 0.180 237 G HA3 -0.068 3.893 3.960 0.001 0.000 0.180 237 G C -0.177 174.758 174.900 0.059 0.000 1.004 237 G CA 0.182 45.325 45.100 0.072 0.000 0.670 237 G HN 0.401 nan 8.290 nan 0.000 0.496 238 I N -0.562 120.061 120.570 0.090 0.000 2.961 238 I HA 0.574 4.745 4.170 0.001 0.000 0.303 238 I C -0.119 176.022 176.117 0.038 0.000 1.505 238 I CA -0.439 60.863 61.300 0.004 0.000 0.964 238 I CB 1.614 39.548 38.000 -0.110 0.000 1.348 238 I HN 0.320 nan 8.210 nan 0.000 0.508 239 G N 2.770 111.527 108.800 -0.071 0.000 2.389 239 G HA2 0.663 4.624 3.960 0.001 0.000 0.317 239 G HA3 0.663 4.624 3.960 0.001 0.000 0.317 239 G C -1.586 173.195 174.900 -0.198 0.000 1.137 239 G CA -0.189 44.914 45.100 0.006 0.000 0.870 239 G HN 0.279 nan 8.290 nan 0.000 0.496 240 F N 0.115 120.057 119.950 -0.014 0.000 2.538 240 F HA 0.800 5.327 4.527 0.001 0.000 0.325 240 F C 0.469 176.105 175.800 -0.274 0.000 1.066 240 F CA -0.733 57.215 58.000 -0.086 0.000 0.946 240 F CB 2.663 41.753 39.000 0.149 0.000 1.199 240 F HN 0.707 nan 8.300 nan 0.000 0.473 241 A N 1.897 124.495 122.820 -0.370 0.000 2.589 241 A HA 0.707 5.028 4.320 0.001 0.000 0.296 241 A C -1.633 175.640 177.584 -0.519 0.000 1.062 241 A CA -0.672 51.149 52.037 -0.359 0.000 0.686 241 A CB 1.123 20.014 19.000 -0.181 0.000 1.282 241 A HN 0.517 nan 8.150 nan 0.000 0.404 242 I N 3.066 123.430 120.570 -0.343 0.000 2.416 242 I HA 0.264 4.435 4.170 0.001 0.000 0.288 242 I C -1.990 174.055 176.117 -0.120 0.000 1.051 242 I CA -1.884 59.288 61.300 -0.213 0.000 1.375 242 I CB 0.462 38.414 38.000 -0.080 0.000 1.407 242 I HN 0.385 nan 8.210 nan 0.000 0.516 243 P HA 0.079 nan 4.420 nan 0.000 0.271 243 P C 0.832 178.117 177.300 -0.025 0.000 1.218 243 P CA -0.152 62.922 63.100 -0.045 0.000 0.780 243 P CB 0.655 32.343 31.700 -0.020 0.000 0.901 244 S N 2.358 118.045 115.700 -0.022 0.000 2.380 244 S HA -0.289 4.181 4.470 0.001 0.000 0.229 244 S C 1.549 176.147 174.600 -0.005 0.000 1.043 244 S CA 1.797 59.989 58.200 -0.013 0.000 1.038 244 S CB -1.580 61.613 63.200 -0.011 0.000 0.872 244 S HN 0.526 nan 8.310 nan 0.000 0.456 245 N N 0.756 119.455 118.700 -0.001 0.000 2.104 245 N HA -0.073 4.668 4.740 0.001 0.000 0.190 245 N C 1.945 177.460 175.510 0.009 0.000 1.024 245 N CA 1.488 54.541 53.050 0.005 0.000 0.853 245 N CB -0.256 38.236 38.487 0.008 0.000 1.008 245 N HN 0.254 nan 8.380 nan 0.000 0.424 246 M N 1.075 120.682 119.600 0.011 0.000 2.080 246 M HA -0.110 4.371 4.480 0.001 0.000 0.260 246 M C 2.085 178.392 176.300 0.011 0.000 1.068 246 M CA 1.276 56.587 55.300 0.018 0.000 1.109 246 M CB -0.609 32.007 32.600 0.027 0.000 1.342 246 M HN -0.015 nan 8.290 nan 0.000 0.405 247 V N -0.007 119.908 119.914 0.001 0.000 2.343 247 V HA -0.292 3.828 4.120 0.001 0.000 0.247 247 V C 2.405 178.496 176.094 -0.005 0.000 1.051 247 V CA 1.866 64.163 62.300 -0.005 0.000 1.036 247 V CB -0.874 30.941 31.823 -0.013 0.000 0.654 247 V HN 0.484 nan 8.190 nan 0.000 0.451 248 K N 0.778 121.177 120.400 -0.001 0.000 1.985 248 K HA -0.285 4.035 4.320 0.001 0.000 0.210 248 K C 2.132 178.735 176.600 0.004 0.000 1.047 248 K CA 2.215 58.502 56.287 0.001 0.000 0.932 248 K CB -0.346 32.158 32.500 0.006 0.000 0.716 248 K HN 0.484 nan 8.250 nan 0.000 0.439 249 N N 0.629 119.335 118.700 0.010 0.000 2.061 249 N HA -0.194 4.547 4.740 0.001 0.000 0.193 249 N C 1.791 177.311 175.510 0.016 0.000 1.030 249 N CA 1.639 54.699 53.050 0.016 0.000 0.856 249 N CB -0.210 38.287 38.487 0.017 0.000 1.023 249 N HN 0.213 nan 8.380 nan 0.000 0.424 250 L N -0.253 120.975 121.223 0.009 0.000 1.961 250 L HA -0.184 4.157 4.340 0.001 0.000 0.210 250 L C 2.664 179.531 176.870 -0.005 0.000 1.072 250 L CA 1.935 56.779 54.840 0.006 0.000 0.749 250 L CB -1.355 40.707 42.059 0.006 0.000 0.889 250 L HN 0.447 nan 8.230 nan 0.000 0.432 251 T N -2.540 111.999 114.554 -0.026 0.000 2.665 251 T HA -0.258 4.092 4.350 0.001 0.000 0.268 251 T C 2.028 176.677 174.700 -0.084 0.000 1.035 251 T CA 1.774 63.834 62.100 -0.066 0.000 1.151 251 T CB -0.918 67.901 68.868 -0.081 0.000 0.862 251 T HN 0.475 nan 8.240 nan 0.000 0.438 252 S N 1.440 117.112 115.700 -0.047 0.000 2.399 252 S HA -0.241 4.230 4.470 0.001 0.000 0.231 252 S C 2.298 176.900 174.600 0.003 0.000 1.022 252 S CA 1.380 59.559 58.200 -0.036 0.000 0.983 252 S CB -0.791 62.409 63.200 0.001 0.000 0.803 252 S HN 0.689 nan 8.310 nan 0.000 0.480 253 Q N 0.366 120.197 119.800 0.052 0.000 2.224 253 Q HA 0.010 4.351 4.340 0.001 0.000 0.203 253 Q C 2.132 178.226 176.000 0.157 0.000 0.970 253 Q CA 1.424 57.325 55.803 0.163 0.000 0.865 253 Q CB -0.255 28.549 28.738 0.110 0.000 0.922 253 Q HN 0.707 nan 8.270 nan 0.000 0.445 254 M N -1.124 118.495 119.600 0.032 0.000 2.156 254 M HA -0.122 4.359 4.480 0.001 0.000 0.264 254 M C 2.099 178.368 176.300 -0.051 0.000 1.067 254 M CA 0.788 56.087 55.300 -0.002 0.000 1.131 254 M CB -0.060 32.506 32.600 -0.056 0.000 1.368 254 M HN 0.068 nan 8.290 nan 0.000 0.416 255 V N 1.130 120.968 119.914 -0.125 0.000 2.252 255 V HA -0.279 3.842 4.120 0.001 0.000 0.249 255 V C 2.197 178.220 176.094 -0.118 0.000 1.056 255 V CA 2.068 64.272 62.300 -0.160 0.000 1.022 255 V CB -0.690 31.020 31.823 -0.188 0.000 0.641 255 V HN 0.495 nan 8.190 nan 0.000 0.445 256 E N -1.455 118.645 120.200 -0.165 0.000 2.158 256 E HA -0.121 4.230 4.350 0.001 0.000 0.191 256 E C 1.649 177.932 176.600 -0.529 0.000 0.982 256 E CA 1.222 57.393 56.400 -0.381 0.000 0.823 256 E CB -0.005 29.346 29.700 -0.581 0.000 0.766 256 E HN 0.766 nan 8.360 nan 0.000 0.468 257 Y N -0.826 119.463 120.300 -0.018 0.000 2.481 257 Y HA 0.302 4.852 4.550 0.001 0.000 0.247 257 Y C 1.586 177.478 175.900 -0.015 0.000 1.151 257 Y CA 0.184 58.276 58.100 -0.013 0.000 1.238 257 Y CB 1.189 39.641 38.460 -0.012 0.000 1.179 257 Y HN 0.096 nan 8.280 nan 0.000 0.524 258 G N 0.917 109.761 108.800 0.073 0.000 2.189 258 G HA2 -0.285 3.676 3.960 0.001 0.000 0.267 258 G HA3 -0.285 3.676 3.960 0.001 0.000 0.267 258 G C 0.102 175.033 174.900 0.052 0.000 0.975 258 G CA 0.778 45.904 45.100 0.042 0.000 0.644 258 G HN 0.498 nan 8.290 nan 0.000 0.537 259 Q N -1.993 117.861 119.800 0.091 0.000 2.702 259 Q HA 0.578 4.918 4.340 0.001 0.000 0.289 259 Q C -0.580 175.460 176.000 0.067 0.000 0.923 259 Q CA -0.707 55.131 55.803 0.059 0.000 0.787 259 Q CB 1.595 30.358 28.738 0.041 0.000 1.476 259 Q HN 1.238 nan 8.270 nan 0.000 0.402 260 V N -1.090 118.836 119.914 0.020 0.000 2.509 260 V HA 0.487 4.608 4.120 0.001 0.000 0.284 260 V C -0.302 175.752 176.094 -0.067 0.000 1.047 260 V CA -0.737 61.558 62.300 -0.010 0.000 0.952 260 V CB 1.026 32.846 31.823 -0.004 0.000 0.988 260 V HN 0.701 nan 8.190 nan 0.000 0.469 261 K N 5.823 126.134 120.400 -0.149 0.000 2.363 261 K HA 0.383 4.704 4.320 0.001 0.000 0.289 261 K C -0.071 176.466 176.600 -0.104 0.000 1.063 261 K CA -0.033 56.146 56.287 -0.180 0.000 0.967 261 K CB 0.341 32.656 32.500 -0.309 0.000 0.987 261 K HN 0.937 nan 8.250 nan 0.000 0.473 262 R N 0.958 121.412 120.500 -0.076 0.000 2.658 262 R HA 0.249 4.590 4.340 0.001 0.000 0.287 262 R C -0.522 175.753 176.300 -0.042 0.000 1.209 262 R CA -0.816 55.254 56.100 -0.051 0.000 1.046 262 R CB 0.574 30.853 30.300 -0.035 0.000 1.247 262 R HN 0.559 nan 8.270 nan 0.000 0.405 263 G N 2.088 110.864 108.800 -0.040 0.000 2.537 263 G HA2 0.425 4.385 3.960 0.001 0.000 0.273 263 G HA3 0.425 4.385 3.960 0.001 0.000 0.273 263 G C -0.433 174.452 174.900 -0.025 0.000 1.189 263 G CA -0.461 44.620 45.100 -0.032 0.000 0.881 263 G HN 0.793 nan 8.290 nan 0.000 0.535 264 E N 0.000 120.187 120.200 -0.021 0.000 2.725 264 E HA 0.000 4.351 4.350 0.001 0.000 0.291 264 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 264 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440