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 1h8n_1_A DATA FIRST_RESID 3 DATA SEQUENCE KDIVLTQSHK FMSTSVGDRV SITcKASQDV GTAVAWYQQK PGQSPKLLIY DATA SEQUENCE WASTRHTGVP DRFTGSGSGT DFTLTISNVQ SEDLADYFcQ QYSSYPLTFG DATA SEQUENCE AGTKLELXXX XXXXXXXXXX XXXXXXXXXQ VQLQESGGEL VRPGASVKLS DATA SEQUENCE cKASGYTFTS YWINWVKQRP GQGLEWIGNI YPSDSYTNYN QKFKDKATLT DATA SEQUENCE VDKSSSTAYM QLSSLTSEDS AVYFcARWGY WGQGTLVTVS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.623 176.600 0.039 0.000 0.988 3 K CA 0.000 56.309 56.287 0.037 0.000 0.838 3 K CB 0.000 32.518 32.500 0.030 0.000 1.064 4 D N 1.115 121.546 120.400 0.050 0.000 2.423 4 D HA 0.209 4.847 4.640 -0.003 0.000 0.238 4 D C 0.457 176.777 176.300 0.033 0.000 1.142 4 D CA 0.007 54.040 54.000 0.054 0.000 0.884 4 D CB 0.520 41.367 40.800 0.079 0.000 1.199 4 D HN 0.532 nan 8.370 nan 0.000 0.438 5 I N 1.594 122.172 120.570 0.013 0.000 2.396 5 I HA 0.032 4.200 4.170 -0.003 0.000 0.289 5 I C -0.021 176.100 176.117 0.006 0.000 1.056 5 I CA -0.461 60.836 61.300 -0.005 0.000 1.365 5 I CB 0.691 38.664 38.000 -0.044 0.000 1.407 5 I HN -0.094 nan 8.210 nan 0.000 0.509 6 V N 7.955 127.880 119.914 0.018 0.000 2.407 6 V HA 0.344 4.463 4.120 -0.003 0.000 0.278 6 V C 0.159 176.268 176.094 0.025 0.000 1.037 6 V CA -0.561 61.758 62.300 0.032 0.000 0.900 6 V CB 1.368 33.216 31.823 0.042 0.000 0.983 6 V HN 0.468 nan 8.190 nan 0.000 0.459 7 L N 4.454 125.693 121.223 0.028 0.000 2.282 7 L HA 0.536 4.874 4.340 -0.003 0.000 0.288 7 L C 0.117 177.017 176.870 0.049 0.000 1.033 7 L CA -0.144 54.708 54.840 0.019 0.000 0.807 7 L CB 1.754 43.797 42.059 -0.026 0.000 1.209 7 L HN 0.581 nan 8.230 nan 0.000 0.423 8 T N 2.716 117.301 114.554 0.052 0.000 2.772 8 T HA 0.312 4.660 4.350 -0.003 0.000 0.288 8 T C -0.306 174.432 174.700 0.064 0.000 0.994 8 T CA -0.517 61.617 62.100 0.056 0.000 0.951 8 T CB 1.056 69.950 68.868 0.043 0.000 0.933 8 T HN 0.471 nan 8.240 nan 0.000 0.447 9 Q N 1.884 121.727 119.800 0.071 0.000 2.430 9 Q HA 0.306 4.644 4.340 -0.003 0.000 0.245 9 Q C -0.041 175.980 176.000 0.034 0.000 1.021 9 Q CA -0.384 55.470 55.803 0.086 0.000 0.867 9 Q CB 1.043 29.853 28.738 0.120 0.000 1.210 9 Q HN 0.451 nan 8.270 nan 0.000 0.487 10 S N 3.240 118.919 115.700 -0.035 0.000 4.085 10 S HA 0.079 4.547 4.470 -0.003 0.000 0.189 10 S C -0.857 173.560 174.600 -0.305 0.000 1.392 10 S CA -0.037 58.080 58.200 -0.138 0.000 0.972 10 S CB -0.405 62.670 63.200 -0.208 0.000 1.482 10 S HN 0.414 nan 8.310 nan 0.000 0.446 11 H N 0.449 119.547 119.070 0.047 0.000 3.629 11 H HA 0.095 4.650 4.556 -0.002 0.000 0.402 11 H C 0.121 175.443 175.328 -0.010 0.000 1.713 11 H CA -0.766 55.309 56.048 0.045 0.000 1.641 11 H CB 0.294 30.086 29.762 0.050 0.000 2.619 11 H HN 0.177 nan 8.280 nan 0.000 0.346 12 K N 1.416 121.871 120.400 0.092 0.000 2.228 12 K HA 0.107 4.425 4.320 -0.003 0.000 0.202 12 K C -0.110 176.190 176.600 -0.499 0.000 1.051 12 K CA 1.030 57.197 56.287 -0.200 0.000 0.960 12 K CB 0.463 32.864 32.500 -0.166 0.000 0.743 12 K HN 0.102 nan 8.250 nan 0.000 0.458 13 F N -0.178 119.806 119.950 0.057 0.000 2.578 13 F HA 0.450 4.978 4.527 0.001 0.000 0.311 13 F C -0.231 175.552 175.800 -0.028 0.000 1.094 13 F CA -0.913 57.097 58.000 0.016 0.000 0.923 13 F CB 1.737 40.737 39.000 -0.000 0.000 1.230 13 F HN -0.319 nan 8.300 nan 0.000 0.450 14 M N 1.786 121.481 119.600 0.158 0.000 2.326 14 M HA 0.407 4.885 4.480 -0.003 0.000 0.292 14 M C -1.150 175.178 176.300 0.048 0.000 1.081 14 M CA -0.462 54.860 55.300 0.036 0.000 0.919 14 M CB 2.630 35.244 32.600 0.022 0.000 1.634 14 M HN 0.500 nan 8.290 nan 0.000 0.451 15 S N 0.976 116.677 115.700 0.002 0.000 2.525 15 S HA 0.792 5.260 4.470 -0.003 0.000 0.290 15 S C -0.338 174.256 174.600 -0.009 0.000 1.152 15 S CA -0.510 57.693 58.200 0.005 0.000 1.072 15 S CB 1.994 65.187 63.200 -0.012 0.000 1.027 15 S HN 0.762 nan 8.310 nan 0.000 0.500 16 T N 0.929 115.481 114.554 -0.003 0.000 2.731 16 T HA 0.650 4.998 4.350 -0.003 0.000 0.300 16 T C -1.519 173.174 174.700 -0.012 0.000 1.283 16 T CA -0.453 61.638 62.100 -0.015 0.000 1.005 16 T CB 1.221 70.077 68.868 -0.021 0.000 1.420 16 T HN 0.486 nan 8.240 nan 0.000 0.503 17 S N 0.434 116.123 115.700 -0.019 0.000 2.570 17 S HA 0.632 5.100 4.470 -0.003 0.000 0.286 17 S C -0.635 173.952 174.600 -0.021 0.000 1.099 17 S CA -0.681 57.509 58.200 -0.016 0.000 0.913 17 S CB 1.714 64.904 63.200 -0.018 0.000 1.085 17 S HN 0.722 nan 8.310 nan 0.000 0.480 18 V N 2.257 122.162 119.914 -0.016 0.000 2.617 18 V HA 0.351 4.469 4.120 -0.003 0.000 0.304 18 V C 1.541 177.617 176.094 -0.029 0.000 1.040 18 V CA 1.831 64.119 62.300 -0.020 0.000 1.149 18 V CB -0.059 31.756 31.823 -0.012 0.000 0.914 18 V HN 1.359 nan 8.190 nan 0.000 0.487 19 G N 3.716 112.492 108.800 -0.041 0.000 2.279 19 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.223 19 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.223 19 G C -0.049 174.818 174.900 -0.055 0.000 1.015 19 G CA 0.122 45.195 45.100 -0.045 0.000 0.621 19 G HN 0.720 nan 8.290 nan 0.000 0.506 20 D N 0.087 120.454 120.400 -0.054 0.000 2.369 20 D HA 0.546 5.184 4.640 -0.003 0.000 0.241 20 D C 0.809 177.060 176.300 -0.081 0.000 1.271 20 D CA 0.123 54.088 54.000 -0.059 0.000 0.942 20 D CB 0.420 41.190 40.800 -0.050 0.000 1.129 20 D HN 0.509 nan 8.370 nan 0.000 0.476 21 R N -0.056 120.396 120.500 -0.081 0.000 2.514 21 R HA 0.673 5.011 4.340 -0.003 0.000 0.301 21 R C -1.805 174.435 176.300 -0.100 0.000 0.962 21 R CA -0.684 55.355 56.100 -0.102 0.000 0.882 21 R CB 1.064 31.312 30.300 -0.087 0.000 1.143 21 R HN 0.226 nan 8.270 nan 0.000 0.452 22 V N 2.592 122.426 119.914 -0.133 0.000 2.789 22 V HA 0.466 4.584 4.120 -0.003 0.000 0.311 22 V C -1.050 174.950 176.094 -0.156 0.000 1.073 22 V CA -0.539 61.684 62.300 -0.128 0.000 0.921 22 V CB 2.587 34.325 31.823 -0.142 0.000 1.009 22 V HN 0.873 nan 8.190 nan 0.000 0.426 23 S N 5.057 120.687 115.700 -0.117 0.000 2.605 23 S HA 0.666 5.134 4.470 -0.003 0.000 0.308 23 S C -0.725 173.818 174.600 -0.095 0.000 1.113 23 S CA -0.364 57.758 58.200 -0.129 0.000 1.049 23 S CB 1.403 64.553 63.200 -0.083 0.000 1.001 23 S HN 0.729 nan 8.310 nan 0.000 0.480 24 I N 2.970 123.438 120.570 -0.169 0.000 2.474 24 I HA 0.740 4.908 4.170 -0.003 0.000 0.294 24 I C -0.109 176.022 176.117 0.022 0.000 1.005 24 I CA -0.271 60.993 61.300 -0.059 0.000 1.113 24 I CB 1.903 39.865 38.000 -0.063 0.000 1.289 24 I HN 0.650 nan 8.210 nan 0.000 0.436 25 T N 3.590 118.233 114.554 0.149 0.000 2.952 25 T HA 0.595 4.943 4.350 -0.003 0.000 0.286 25 T C -0.678 174.236 174.700 0.356 0.000 1.024 25 T CA -0.731 61.519 62.100 0.250 0.000 1.029 25 T CB 1.518 70.456 68.868 0.116 0.000 1.094 25 T HN 0.829 nan 8.240 nan 0.000 0.515 26 c N 2.054 120.875 118.600 0.368 0.000 2.607 26 c HA 0.762 5.330 4.570 -0.003 0.000 0.350 26 c C -0.916 173.309 174.090 0.226 0.000 1.101 26 c CA -0.720 55.758 56.329 0.249 0.000 1.282 26 c CB 0.168 42.755 42.510 0.129 0.000 1.825 26 c HN 1.220 nan 8.230 nan 0.000 0.460 27 K N 4.440 124.923 120.400 0.139 0.000 2.274 27 K HA 0.801 5.119 4.320 -0.003 0.000 0.262 27 K C -0.222 176.441 176.600 0.105 0.000 0.961 27 K CA -0.099 56.263 56.287 0.124 0.000 0.833 27 K CB 1.597 34.136 32.500 0.064 0.000 1.102 27 K HN 0.917 nan 8.250 nan 0.000 0.436 28 A N 2.339 125.241 122.820 0.137 0.000 2.310 28 A HA 0.256 4.574 4.320 -0.003 0.000 0.299 28 A C 0.744 178.362 177.584 0.057 0.000 1.147 28 A CA -0.206 51.882 52.037 0.085 0.000 0.818 28 A CB 0.659 19.727 19.000 0.114 0.000 1.096 28 A HN 0.938 nan 8.150 nan 0.000 0.495 29 S N 0.922 116.643 115.700 0.034 0.000 2.555 29 S HA 0.064 4.533 4.470 -0.003 0.000 0.230 29 S C 0.535 175.148 174.600 0.022 0.000 0.978 29 S CA 0.794 59.010 58.200 0.027 0.000 0.934 29 S CB -0.159 63.055 63.200 0.023 0.000 0.766 29 S HN 0.788 nan 8.310 nan 0.000 0.533 30 Q N 0.279 120.093 119.800 0.023 0.000 2.418 30 Q HA 0.300 4.638 4.340 -0.003 0.000 0.282 30 Q C -2.113 173.904 176.000 0.028 0.000 1.044 30 Q CA -0.813 55.000 55.803 0.016 0.000 0.813 30 Q CB 1.759 30.499 28.738 0.002 0.000 1.428 30 Q HN 0.169 nan 8.270 nan 0.000 0.402 31 D N 1.094 121.509 120.400 0.025 0.000 2.434 31 D HA 0.060 4.698 4.640 -0.003 0.000 0.252 31 D C 0.319 176.637 176.300 0.032 0.000 1.185 31 D CA 0.347 54.370 54.000 0.040 0.000 0.886 31 D CB 1.051 41.864 40.800 0.021 0.000 1.148 31 D HN 0.321 nan 8.370 nan 0.000 0.483 32 V N 1.943 121.901 119.914 0.073 0.000 3.176 32 V HA 0.539 4.657 4.120 -0.003 0.000 0.332 32 V C 1.325 177.437 176.094 0.030 0.000 1.414 32 V CA 0.307 62.602 62.300 -0.008 0.000 1.133 32 V CB -0.265 31.484 31.823 -0.124 0.000 1.088 32 V HN 0.756 nan 8.190 nan 0.000 0.473 33 G N 2.490 111.351 108.800 0.102 0.000 2.596 33 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.304 33 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.304 33 G C 0.747 175.787 174.900 0.234 0.000 1.189 33 G CA 1.480 46.650 45.100 0.117 0.000 0.986 33 G HN 1.615 nan 8.290 nan 0.000 0.548 34 T N -2.650 112.035 114.554 0.219 0.000 3.339 34 T HA 0.686 5.034 4.350 -0.003 0.000 0.292 34 T C 0.680 175.496 174.700 0.192 0.000 1.012 34 T CA 1.162 63.449 62.100 0.312 0.000 0.937 34 T CB 0.831 69.892 68.868 0.322 0.000 1.164 34 T HN 1.902 nan 8.240 nan 0.000 0.509 35 A N 1.482 124.233 122.820 -0.115 0.000 3.063 35 A HA 0.629 4.947 4.320 -0.003 0.000 0.263 35 A C 0.002 176.844 177.584 -1.236 0.000 1.736 35 A CA -0.317 51.220 52.037 -0.833 0.000 1.408 35 A CB -0.689 17.847 19.000 -0.773 0.000 1.108 35 A HN 0.472 nan 8.150 nan 0.000 0.621 36 V N 0.374 119.810 119.914 -0.797 0.000 2.709 36 V HA 0.765 4.884 4.120 -0.003 0.000 0.308 36 V C 0.203 176.136 176.094 -0.269 0.000 1.062 36 V CA -0.253 61.640 62.300 -0.679 0.000 0.901 36 V CB 1.772 32.953 31.823 -1.070 0.000 1.003 36 V HN 0.822 nan 8.190 nan 0.000 0.425 37 A N 3.270 125.948 122.820 -0.236 0.000 2.384 37 A HA 0.947 5.265 4.320 -0.003 0.000 0.312 37 A C -1.907 175.485 177.584 -0.320 0.000 1.113 37 A CA -0.584 51.345 52.037 -0.180 0.000 0.779 37 A CB 1.350 20.224 19.000 -0.211 0.000 1.307 37 A HN 0.800 nan 8.150 nan 0.000 0.436 38 W N -0.277 120.889 121.300 -0.224 0.000 2.785 38 W HA 0.664 5.322 4.660 -0.003 0.000 0.333 38 W C -1.278 175.031 176.519 -0.350 0.000 1.062 38 W CA 0.037 57.322 57.345 -0.099 0.000 1.233 38 W CB 1.750 31.197 29.460 -0.021 0.000 1.413 38 W HN 0.628 nan 8.180 nan 0.000 0.489 39 Y N 1.179 121.633 120.300 0.257 0.000 2.536 39 Y HA 0.393 4.941 4.550 -0.004 0.000 0.347 39 Y C -0.078 175.843 175.900 0.037 0.000 1.000 39 Y CA -1.251 56.865 58.100 0.026 0.000 1.051 39 Y CB 2.320 40.700 38.460 -0.133 0.000 1.259 39 Y HN 0.284 nan 8.280 nan 0.000 0.468 40 Q N 2.539 122.331 119.800 -0.014 0.000 2.312 40 Q HA 0.452 4.790 4.340 -0.003 0.000 0.263 40 Q C -1.588 174.269 176.000 -0.239 0.000 0.995 40 Q CA -0.830 54.791 55.803 -0.304 0.000 0.853 40 Q CB 2.012 30.557 28.738 -0.322 0.000 1.300 40 Q HN 0.792 nan 8.270 nan 0.000 0.448 41 Q N 3.208 122.854 119.800 -0.257 0.000 2.271 41 Q HA 0.389 4.727 4.340 -0.003 0.000 0.268 41 Q C -1.651 174.267 176.000 -0.136 0.000 1.021 41 Q CA -0.602 55.100 55.803 -0.168 0.000 0.802 41 Q CB 1.740 30.427 28.738 -0.084 0.000 1.282 41 Q HN 0.548 nan 8.270 nan 0.000 0.431 42 K N 3.403 123.744 120.400 -0.098 0.000 2.166 42 K HA 0.533 4.851 4.320 -0.003 0.000 0.245 42 K C -2.578 174.013 176.600 -0.015 0.000 0.967 42 K CA -2.081 54.173 56.287 -0.054 0.000 0.863 42 K CB 1.318 33.794 32.500 -0.040 0.000 1.107 42 K HN 0.430 nan 8.250 nan 0.000 0.436 43 P HA -0.102 nan 4.420 nan 0.000 0.261 43 P C 0.500 177.817 177.300 0.028 0.000 1.173 43 P CA 1.134 64.248 63.100 0.023 0.000 0.760 43 P CB 0.218 31.934 31.700 0.026 0.000 0.783 44 G N 1.697 110.522 108.800 0.042 0.000 2.168 44 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.263 44 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.263 44 G C 0.017 174.955 174.900 0.063 0.000 0.977 44 G CA 0.027 45.157 45.100 0.049 0.000 0.659 44 G HN 0.592 nan 8.290 nan 0.000 0.533 45 Q N -0.416 119.418 119.800 0.057 0.000 2.445 45 Q HA 0.672 5.010 4.340 -0.003 0.000 0.281 45 Q C 0.270 176.298 176.000 0.046 0.000 1.101 45 Q CA -0.286 55.549 55.803 0.053 0.000 0.833 45 Q CB 1.789 30.531 28.738 0.006 0.000 1.416 45 Q HN 0.544 nan 8.270 nan 0.000 0.451 46 S N -0.055 115.655 115.700 0.017 0.000 2.632 46 S HA 0.531 4.999 4.470 -0.003 0.000 0.271 46 S C -2.485 171.847 174.600 -0.447 0.000 1.260 46 S CA -1.260 56.822 58.200 -0.196 0.000 1.010 46 S CB 0.606 63.783 63.200 -0.039 0.000 0.965 46 S HN 0.231 nan 8.310 nan 0.000 0.534 47 P HA 0.227 nan 4.420 nan 0.000 0.269 47 P C -0.862 176.039 177.300 -0.664 0.000 1.209 47 P CA -0.237 62.317 63.100 -0.910 0.000 0.776 47 P CB 0.355 31.002 31.700 -1.755 0.000 0.876 48 K N 3.025 123.234 120.400 -0.318 0.000 2.345 48 K HA 0.395 4.713 4.320 -0.003 0.000 0.255 48 K C -0.984 175.520 176.600 -0.160 0.000 0.934 48 K CA -0.983 55.185 56.287 -0.198 0.000 0.801 48 K CB 0.864 33.274 32.500 -0.150 0.000 1.137 48 K HN 0.241 nan 8.250 nan 0.000 0.424 49 L N 5.687 126.747 121.223 -0.272 0.000 2.410 49 L HA 0.138 4.476 4.340 -0.003 0.000 0.273 49 L C -0.077 176.574 176.870 -0.365 0.000 1.152 49 L CA 0.540 55.009 54.840 -0.619 0.000 0.855 49 L CB 0.457 42.036 42.059 -0.800 0.000 1.129 49 L HN 0.902 nan 8.230 nan 0.000 0.463 50 L N 5.093 126.104 121.223 -0.354 0.000 2.433 50 L HA 0.333 4.671 4.340 -0.003 0.000 0.200 50 L C -0.063 176.774 176.870 -0.056 0.000 1.059 50 L CA 0.007 54.723 54.840 -0.207 0.000 0.835 50 L CB 0.148 42.049 42.059 -0.264 0.000 1.076 50 L HN 0.441 nan 8.230 nan 0.000 0.481 51 I N -0.563 119.992 120.570 -0.026 0.000 2.686 51 I HA 0.326 4.494 4.170 -0.003 0.000 0.295 51 I C -1.160 175.007 176.117 0.083 0.000 1.114 51 I CA -0.663 60.675 61.300 0.064 0.000 1.038 51 I CB 1.925 40.038 38.000 0.189 0.000 1.238 51 I HN 0.037 nan 8.210 nan 0.000 0.420 52 Y N 0.293 120.607 120.300 0.024 0.000 2.638 52 Y HA 0.581 5.129 4.550 -0.003 0.000 0.339 52 Y C -0.579 175.487 175.900 0.277 0.000 1.084 52 Y CA -1.864 56.229 58.100 -0.012 0.000 1.068 52 Y CB 0.704 39.002 38.460 -0.269 0.000 1.294 52 Y HN 0.666 nan 8.280 nan 0.000 0.480 53 W N 1.579 123.124 121.300 0.408 0.000 5.538 53 W HA -0.199 4.459 4.660 -0.003 0.000 0.377 53 W C 1.226 177.811 176.519 0.109 0.000 1.406 53 W CA 1.381 58.877 57.345 0.252 0.000 0.940 53 W CB -1.376 28.233 29.460 0.249 0.000 2.536 53 W HN 1.363 nan 8.180 nan 0.000 1.504 54 A N -2.383 120.610 122.820 0.289 0.000 3.275 54 A HA -0.456 3.862 4.320 -0.003 0.000 0.241 54 A C 1.503 179.261 177.584 0.289 0.000 0.607 54 A CA 2.860 55.084 52.037 0.312 0.000 1.181 54 A CB -2.009 17.250 19.000 0.432 0.000 1.304 54 A HN 1.377 nan 8.150 nan 0.000 0.682 55 S N -2.372 113.442 115.700 0.191 0.000 2.893 55 S HA 0.438 4.906 4.470 -0.003 0.000 0.258 55 S C 0.175 174.783 174.600 0.014 0.000 1.034 55 S CA 0.815 59.081 58.200 0.109 0.000 1.167 55 S CB 0.157 63.417 63.200 0.100 0.000 1.137 55 S HN 0.896 nan 8.310 nan 0.000 0.650 56 T N 3.214 117.711 114.554 -0.094 0.000 2.743 56 T HA 0.406 4.754 4.350 -0.003 0.000 0.293 56 T C -0.203 174.296 174.700 -0.335 0.000 0.945 56 T CA -0.398 61.538 62.100 -0.274 0.000 1.030 56 T CB 1.177 69.749 68.868 -0.493 0.000 0.912 56 T HN 0.327 nan 8.240 nan 0.000 0.483 57 R N 2.438 122.877 120.500 -0.102 0.000 2.438 57 R HA 0.143 4.481 4.340 -0.003 0.000 0.287 57 R C 0.327 176.723 176.300 0.159 0.000 1.077 57 R CA -0.446 55.670 56.100 0.026 0.000 1.034 57 R CB 0.401 30.737 30.300 0.061 0.000 0.993 57 R HN 0.741 nan 8.270 nan 0.000 0.459 58 H N 1.943 121.093 119.070 0.134 0.000 2.607 58 H HA 0.059 4.613 4.556 -0.003 0.000 0.367 58 H C -0.427 174.974 175.328 0.122 0.000 1.181 58 H CA -0.438 55.749 56.048 0.232 0.000 1.402 58 H CB 0.998 30.798 29.762 0.063 0.000 1.474 58 H HN 0.549 nan 8.280 nan 0.000 0.596 59 T N 2.237 116.508 114.554 -0.472 0.000 2.822 59 T HA 0.076 4.424 4.350 -0.003 0.000 0.288 59 T C 1.139 175.674 174.700 -0.276 0.000 0.991 59 T CA 1.199 63.091 62.100 -0.346 0.000 1.176 59 T CB -0.155 68.501 68.868 -0.352 0.000 0.951 59 T HN 0.872 nan 8.240 nan 0.000 0.526 60 G N 2.450 111.196 108.800 -0.091 0.000 2.179 60 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.260 60 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.260 60 G C 0.168 175.070 174.900 0.003 0.000 0.977 60 G CA -0.090 44.989 45.100 -0.035 0.000 0.641 60 G HN 0.796 nan 8.290 nan 0.000 0.533 61 V N 3.042 122.966 119.914 0.016 0.000 2.432 61 V HA 0.448 4.566 4.120 -0.003 0.000 0.275 61 V C -0.960 175.220 176.094 0.143 0.000 1.043 61 V CA -1.473 60.862 62.300 0.058 0.000 0.925 61 V CB 1.217 33.048 31.823 0.014 0.000 0.985 61 V HN 0.257 nan 8.190 nan 0.000 0.466 62 P HA 0.019 nan 4.420 nan 0.000 0.267 62 P C 0.398 177.812 177.300 0.189 0.000 1.200 62 P CA -0.038 63.175 63.100 0.189 0.000 0.772 62 P CB 0.622 32.429 31.700 0.177 0.000 0.855 63 D N 2.486 122.936 120.400 0.085 0.000 2.389 63 D HA -0.202 4.436 4.640 -0.003 0.000 0.221 63 D C 1.507 177.801 176.300 -0.009 0.000 0.974 63 D CA 0.762 54.789 54.000 0.045 0.000 0.923 63 D CB -0.397 40.414 40.800 0.018 0.000 0.892 63 D HN 0.406 nan 8.370 nan 0.000 0.518 64 R N -0.616 119.838 120.500 -0.075 0.000 2.148 64 R HA -0.046 4.292 4.340 -0.003 0.000 0.227 64 R C 0.011 176.071 176.300 -0.399 0.000 1.103 64 R CA 0.366 56.301 56.100 -0.273 0.000 0.983 64 R CB -0.106 29.939 30.300 -0.424 0.000 0.874 64 R HN 0.047 nan 8.270 nan 0.000 0.451 65 F N 0.933 120.847 119.950 -0.059 0.000 2.411 65 F HA 0.219 4.743 4.527 -0.004 0.000 0.355 65 F C 0.258 176.005 175.800 -0.087 0.000 1.117 65 F CA -0.231 57.715 58.000 -0.091 0.000 1.139 65 F CB 1.745 40.709 39.000 -0.061 0.000 1.120 65 F HN -0.100 nan 8.300 nan 0.000 0.493 66 T N 0.047 114.619 114.554 0.031 0.000 2.906 66 T HA 0.875 5.223 4.350 -0.003 0.000 0.295 66 T C -0.328 174.345 174.700 -0.045 0.000 1.061 66 T CA -1.040 61.061 62.100 0.001 0.000 1.000 66 T CB 1.869 70.720 68.868 -0.027 0.000 1.103 66 T HN 0.772 nan 8.240 nan 0.000 0.486 67 G N 0.323 109.124 108.800 0.000 0.000 2.519 67 G HA2 0.734 4.692 3.960 -0.003 0.000 0.307 67 G HA3 0.734 4.692 3.960 -0.003 0.000 0.307 67 G C -0.852 174.107 174.900 0.098 0.000 1.266 67 G CA -0.684 44.435 45.100 0.031 0.000 0.970 67 G HN 1.351 nan 8.290 nan 0.000 0.481 68 S N -1.078 114.715 115.700 0.156 0.000 2.656 68 S HA 0.951 5.419 4.470 -0.003 0.000 0.273 68 S C -0.103 174.603 174.600 0.178 0.000 1.168 68 S CA -0.007 58.273 58.200 0.133 0.000 0.817 68 S CB 1.614 64.841 63.200 0.046 0.000 1.146 68 S HN 2.677 nan 8.310 nan 0.000 0.475 69 G N -0.131 108.702 108.800 0.055 0.000 2.515 69 G HA2 0.457 4.415 3.960 -0.003 0.000 0.686 69 G HA3 0.457 4.415 3.960 -0.003 0.000 0.686 69 G C -0.569 174.211 174.900 -0.200 0.000 1.274 69 G CA 0.126 45.122 45.100 -0.174 0.000 0.874 69 G HN 2.429 nan 8.290 nan 0.000 0.631 70 S N -0.657 114.737 115.700 -0.511 0.000 2.578 70 S HA 0.972 5.440 4.470 -0.003 0.000 0.272 70 S C 0.974 175.389 174.600 -0.308 0.000 1.145 70 S CA 0.806 58.882 58.200 -0.208 0.000 0.835 70 S CB 1.311 64.500 63.200 -0.020 0.000 1.104 70 S HN 3.216 nan 8.310 nan 0.000 0.458 71 G N 1.828 110.626 108.800 -0.002 0.000 2.779 71 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.284 71 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.284 71 G C 0.868 175.803 174.900 0.058 0.000 1.326 71 G CA 1.251 46.349 45.100 -0.003 0.000 0.983 71 G HN 2.271 nan 8.290 nan 0.000 0.555 72 T N -1.886 112.620 114.554 -0.080 0.000 2.975 72 T HA 0.471 4.819 4.350 -0.003 0.000 0.257 72 T C 0.171 174.837 174.700 -0.056 0.000 1.003 72 T CA 1.173 63.296 62.100 0.038 0.000 0.932 72 T CB 0.639 69.516 68.868 0.016 0.000 1.087 72 T HN 0.476 nan 8.240 nan 0.000 0.512 73 D N 0.736 120.892 120.400 -0.407 0.000 2.408 73 D HA 0.605 5.243 4.640 -0.003 0.000 0.243 73 D C -1.361 174.530 176.300 -0.681 0.000 1.075 73 D CA -0.350 53.447 54.000 -0.338 0.000 0.832 73 D CB 1.116 41.804 40.800 -0.186 0.000 1.162 73 D HN 0.218 nan 8.370 nan 0.000 0.515 74 F N 0.623 120.642 119.950 0.114 0.000 2.563 74 F HA 0.631 5.156 4.527 -0.004 0.000 0.316 74 F C 0.296 176.290 175.800 0.324 0.000 1.076 74 F CA -0.733 57.396 58.000 0.214 0.000 0.921 74 F CB 2.405 41.536 39.000 0.219 0.000 1.209 74 F HN 0.011 nan 8.300 nan 0.000 0.462 75 T N 3.502 118.317 114.554 0.434 0.000 2.916 75 T HA 0.440 4.788 4.350 -0.003 0.000 0.298 75 T C -1.388 173.242 174.700 -0.118 0.000 1.031 75 T CA -0.561 61.647 62.100 0.179 0.000 0.993 75 T CB 1.605 70.497 68.868 0.040 0.000 1.045 75 T HN 0.449 nan 8.240 nan 0.000 0.454 76 L N 4.264 125.114 121.223 -0.621 0.000 2.305 76 L HA 0.679 5.017 4.340 -0.003 0.000 0.284 76 L C -0.180 176.394 176.870 -0.493 0.000 1.013 76 L CA -0.457 53.824 54.840 -0.932 0.000 0.819 76 L CB 1.280 42.298 42.059 -1.735 0.000 1.227 76 L HN 0.892 nan 8.230 nan 0.000 0.417 77 T N 2.542 116.907 114.554 -0.316 0.000 2.841 77 T HA 0.632 4.980 4.350 -0.003 0.000 0.283 77 T C -0.445 174.103 174.700 -0.253 0.000 1.000 77 T CA -0.619 61.334 62.100 -0.245 0.000 0.977 77 T CB 1.729 70.499 68.868 -0.164 0.000 0.979 77 T HN 0.400 nan 8.240 nan 0.000 0.446 78 I N 3.520 123.907 120.570 -0.305 0.000 2.355 78 I HA 0.235 4.404 4.170 -0.003 0.000 0.288 78 I C 1.478 177.411 176.117 -0.307 0.000 0.999 78 I CA -0.844 60.197 61.300 -0.432 0.000 1.163 78 I CB 2.032 39.739 38.000 -0.487 0.000 1.316 78 I HN 0.957 nan 8.210 nan 0.000 0.454 79 S N 3.924 119.456 115.700 -0.281 0.000 2.371 79 S HA -0.033 4.435 4.470 -0.003 0.000 0.224 79 S C 0.968 175.473 174.600 -0.158 0.000 1.029 79 S CA 0.705 58.794 58.200 -0.186 0.000 0.978 79 S CB -0.084 63.028 63.200 -0.148 0.000 0.833 79 S HN 0.675 nan 8.310 nan 0.000 0.466 80 N N 1.493 120.087 118.700 -0.177 0.000 2.790 80 N HA 0.304 5.042 4.740 -0.003 0.000 0.256 80 N C -1.165 174.262 175.510 -0.139 0.000 1.409 80 N CA -0.420 52.553 53.050 -0.129 0.000 0.799 80 N CB 0.990 39.415 38.487 -0.102 0.000 1.170 80 N HN 0.120 nan 8.380 nan 0.000 0.507 81 V N 2.453 122.286 119.914 -0.136 0.000 2.726 81 V HA -0.093 4.026 4.120 -0.003 0.000 0.304 81 V C 0.513 176.567 176.094 -0.066 0.000 1.115 81 V CA 0.558 62.791 62.300 -0.113 0.000 1.264 81 V CB 0.206 31.981 31.823 -0.079 0.000 0.867 81 V HN 0.491 nan 8.190 nan 0.000 0.498 82 Q N 2.692 122.466 119.800 -0.044 0.000 2.378 82 Q HA 0.469 4.807 4.340 -0.003 0.000 0.276 82 Q C 1.213 177.225 176.000 0.021 0.000 1.083 82 Q CA -0.604 55.193 55.803 -0.010 0.000 0.856 82 Q CB 1.741 30.478 28.738 -0.002 0.000 1.383 82 Q HN 0.690 nan 8.270 nan 0.000 0.458 83 S N 1.303 117.017 115.700 0.023 0.000 2.365 83 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 83 S C 1.213 175.844 174.600 0.053 0.000 1.039 83 S CA 1.779 59.999 58.200 0.033 0.000 1.033 83 S CB -0.029 63.187 63.200 0.026 0.000 0.887 83 S HN 0.648 nan 8.310 nan 0.000 0.447 84 E N 1.430 121.666 120.200 0.059 0.000 2.515 84 E HA -0.127 4.221 4.350 -0.003 0.000 0.201 84 E C 0.071 176.746 176.600 0.124 0.000 1.071 84 E CA 0.725 57.171 56.400 0.078 0.000 0.880 84 E CB -0.363 29.382 29.700 0.075 0.000 0.828 84 E HN 0.448 nan 8.360 nan 0.000 0.540 85 D N 0.772 121.261 120.400 0.149 0.000 2.360 85 D HA 0.120 4.758 4.640 -0.003 0.000 0.210 85 D C 0.487 176.945 176.300 0.263 0.000 1.047 85 D CA 0.006 54.165 54.000 0.266 0.000 0.854 85 D CB 0.244 41.167 40.800 0.205 0.000 0.936 85 D HN 0.203 nan 8.370 nan 0.000 0.514 86 L N 1.268 122.581 121.223 0.151 0.000 2.530 86 L HA 0.395 4.733 4.340 -0.003 0.000 0.273 86 L C 0.487 177.408 176.870 0.084 0.000 1.141 86 L CA -0.067 54.851 54.840 0.129 0.000 0.905 86 L CB 0.224 42.332 42.059 0.081 0.000 1.202 86 L HN -0.074 nan 8.230 nan 0.000 0.473 87 A N 3.079 125.938 122.820 0.066 0.000 2.410 87 A HA 0.476 4.794 4.320 -0.003 0.000 0.300 87 A C -1.831 175.625 177.584 -0.213 0.000 1.077 87 A CA -0.773 51.194 52.037 -0.117 0.000 0.610 87 A CB 0.795 19.635 19.000 -0.266 0.000 1.371 87 A HN 0.498 nan 8.150 nan 0.000 0.510 88 D N -0.646 119.562 120.400 -0.319 0.000 2.225 88 D HA 0.656 5.295 4.640 -0.003 0.000 0.249 88 D C -1.472 174.464 176.300 -0.606 0.000 1.052 88 D CA 0.760 54.544 54.000 -0.359 0.000 0.909 88 D CB 0.698 41.321 40.800 -0.295 0.000 1.186 88 D HN 0.333 nan 8.370 nan 0.000 0.431 89 Y N 1.207 121.342 120.300 -0.276 0.000 2.425 89 Y HA 0.554 5.102 4.550 -0.004 0.000 0.344 89 Y C -0.774 175.019 175.900 -0.179 0.000 0.969 89 Y CA -0.810 57.253 58.100 -0.062 0.000 1.052 89 Y CB 1.242 39.736 38.460 0.055 0.000 1.215 89 Y HN 0.241 nan 8.280 nan 0.000 0.451 90 F N 1.759 121.932 119.950 0.373 0.000 2.565 90 F HA 0.603 5.129 4.527 -0.003 0.000 0.313 90 F C -0.251 175.670 175.800 0.202 0.000 1.091 90 F CA -1.191 56.966 58.000 0.262 0.000 0.915 90 F CB 1.361 40.446 39.000 0.142 0.000 1.208 90 F HN 0.569 nan 8.300 nan 0.000 0.453 91 c N 1.371 119.980 118.600 0.016 0.000 2.358 91 c HA 0.876 5.444 4.570 -0.003 0.000 0.354 91 c C -0.612 173.362 174.090 -0.193 0.000 1.183 91 c CA -0.577 55.395 56.329 -0.595 0.000 2.150 91 c CB 1.484 43.284 42.510 -1.183 0.000 2.361 91 c HN 0.885 nan 8.230 nan 0.000 0.535 92 Q N 1.115 120.711 119.800 -0.340 0.000 2.391 92 Q HA 0.498 4.837 4.340 -0.003 0.000 0.279 92 Q C -1.790 173.954 176.000 -0.427 0.000 1.028 92 Q CA -0.092 55.473 55.803 -0.396 0.000 0.836 92 Q CB 2.436 30.925 28.738 -0.415 0.000 1.414 92 Q HN 0.976 nan 8.270 nan 0.000 0.397 93 Q N 1.572 121.104 119.800 -0.447 0.000 2.309 93 Q HA 0.452 4.790 4.340 -0.003 0.000 0.264 93 Q C -1.270 174.509 176.000 -0.367 0.000 1.008 93 Q CA -0.426 55.100 55.803 -0.462 0.000 0.853 93 Q CB 0.956 29.453 28.738 -0.402 0.000 1.314 93 Q HN 0.650 nan 8.270 nan 0.000 0.448 94 Y N -0.177 119.890 120.300 -0.388 0.000 2.666 94 Y HA 0.504 5.052 4.550 -0.003 0.000 0.264 94 Y C 0.937 176.639 175.900 -0.330 0.000 1.054 94 Y CA -0.426 57.438 58.100 -0.392 0.000 1.121 94 Y CB 0.165 38.407 38.460 -0.362 0.000 1.190 94 Y HN 0.642 nan 8.280 nan 0.000 0.587 95 S N 1.100 116.583 115.700 -0.362 0.000 2.362 95 S HA 0.100 4.568 4.470 -0.003 0.000 0.221 95 S C 0.779 175.218 174.600 -0.269 0.000 1.032 95 S CA 1.100 59.141 58.200 -0.266 0.000 0.973 95 S CB -0.249 62.819 63.200 -0.220 0.000 0.849 95 S HN 0.657 nan 8.310 nan 0.000 0.465 96 S N -1.233 114.286 115.700 -0.301 0.000 2.596 96 S HA 0.566 5.034 4.470 -0.003 0.000 0.270 96 S C -1.265 173.153 174.600 -0.303 0.000 1.155 96 S CA -0.998 56.994 58.200 -0.347 0.000 0.827 96 S CB 0.489 63.575 63.200 -0.189 0.000 1.130 96 S HN 0.354 nan 8.310 nan 0.000 0.467 97 Y N 1.818 122.012 120.300 -0.176 0.000 2.336 97 Y HA 0.444 4.992 4.550 -0.003 0.000 0.331 97 Y C -1.653 174.218 175.900 -0.047 0.000 1.211 97 Y CA -1.635 56.354 58.100 -0.185 0.000 1.346 97 Y CB 0.646 39.078 38.460 -0.046 0.000 1.271 97 Y HN 0.483 nan 8.280 nan 0.000 0.538 98 P HA 0.158 nan 4.420 nan 0.000 0.278 98 P C -0.803 176.400 177.300 -0.162 0.000 1.238 98 P CA -0.352 62.840 63.100 0.154 0.000 0.794 98 P CB 1.155 33.114 31.700 0.432 0.000 0.955 99 L N 1.957 122.757 121.223 -0.705 0.000 2.485 99 L HA 0.228 4.566 4.340 -0.003 0.000 0.275 99 L C 1.178 177.868 176.870 -0.301 0.000 1.207 99 L CA 0.507 54.956 54.840 -0.652 0.000 0.855 99 L CB -0.038 41.366 42.059 -1.092 0.000 1.114 99 L HN 0.579 nan 8.230 nan 0.000 0.485 100 T N -1.151 113.210 114.554 -0.322 0.000 2.896 100 T HA 0.709 5.057 4.350 -0.003 0.000 0.297 100 T C -0.767 173.758 174.700 -0.292 0.000 1.108 100 T CA -0.753 61.276 62.100 -0.117 0.000 1.004 100 T CB 1.727 70.591 68.868 -0.006 0.000 1.159 100 T HN 0.167 nan 8.240 nan 0.000 0.499 101 F N -0.094 119.865 119.950 0.015 0.000 2.579 101 F HA 0.742 5.267 4.527 -0.003 0.000 0.324 101 F C 1.106 176.937 175.800 0.053 0.000 1.058 101 F CA -0.761 57.246 58.000 0.011 0.000 0.944 101 F CB 1.728 40.727 39.000 -0.002 0.000 1.245 101 F HN 1.032 nan 8.300 nan 0.000 0.477 102 G N -0.058 108.903 108.800 0.270 0.000 2.651 102 G HA2 0.416 4.374 3.960 -0.003 0.000 0.260 102 G HA3 0.416 4.374 3.960 -0.003 0.000 0.260 102 G C 0.533 175.627 174.900 0.323 0.000 1.216 102 G CA -0.116 45.108 45.100 0.208 0.000 0.913 102 G HN 0.899 nan 8.290 nan 0.000 0.535 103 A N -0.866 122.085 122.820 0.218 0.000 2.206 103 A HA 0.538 4.856 4.320 -0.003 0.000 0.211 103 A C 1.423 179.112 177.584 0.174 0.000 1.158 103 A CA 1.329 53.498 52.037 0.220 0.000 0.761 103 A CB -0.843 18.229 19.000 0.121 0.000 0.801 103 A HN 2.541 nan 8.150 nan 0.000 0.473 104 G N -2.218 106.575 108.800 -0.012 0.000 2.712 104 G HA2 0.140 4.098 3.960 -0.003 0.000 0.686 104 G HA3 0.140 4.098 3.960 -0.003 0.000 0.686 104 G C -0.554 174.138 174.900 -0.347 0.000 1.181 104 G CA -0.369 44.376 45.100 -0.592 0.000 0.762 104 G HN 0.638 nan 8.290 nan 0.000 0.641 105 T N 1.810 116.166 114.554 -0.330 0.000 2.840 105 T HA 0.529 4.877 4.350 -0.003 0.000 0.287 105 T C 0.116 174.723 174.700 -0.155 0.000 0.991 105 T CA -0.618 61.388 62.100 -0.157 0.000 0.964 105 T CB 1.679 70.570 68.868 0.038 0.000 0.954 105 T HN 0.709 nan 8.240 nan 0.000 0.438 106 K N 3.510 123.773 120.400 -0.228 0.000 2.262 106 K HA 0.440 4.758 4.320 -0.003 0.000 0.282 106 K C -0.705 175.942 176.600 0.079 0.000 1.066 106 K CA -0.783 55.441 56.287 -0.104 0.000 0.901 106 K CB 0.424 32.821 32.500 -0.172 0.000 1.089 106 K HN 0.340 nan 8.250 nan 0.000 0.476 107 L N 6.313 127.626 121.223 0.149 0.000 2.261 107 L HA 0.218 4.556 4.340 -0.003 0.000 0.289 107 L C -0.204 176.749 176.870 0.137 0.000 1.059 107 L CA 0.414 55.353 54.840 0.165 0.000 0.816 107 L CB 0.358 42.568 42.059 0.252 0.000 1.191 107 L HN 0.779 nan 8.230 nan 0.000 0.431 108 E N 5.158 125.428 120.200 0.117 0.000 2.504 108 E HA 0.901 5.249 4.350 -0.003 0.000 0.235 108 E C -1.078 175.555 176.600 0.054 0.000 0.827 108 E CA -0.441 56.014 56.400 0.091 0.000 0.903 108 E CB 1.258 31.022 29.700 0.106 0.000 1.622 108 E HN 0.568 nan 8.360 nan 0.000 0.392 133 V N 2.162 121.895 119.914 -0.302 0.000 2.655 133 V HA 0.094 4.212 4.120 -0.003 0.000 0.300 133 V C 0.122 176.087 176.094 -0.215 0.000 1.044 133 V CA 0.850 62.927 62.300 -0.372 0.000 1.095 133 V CB 1.131 32.314 31.823 -1.067 0.000 0.952 133 V HN 0.231 nan 8.190 nan 0.000 0.485 134 Q N 3.981 123.757 119.800 -0.040 0.000 2.340 134 Q HA 0.657 4.995 4.340 -0.003 0.000 0.276 134 Q C -1.994 174.041 176.000 0.058 0.000 1.048 134 Q CA -0.732 55.077 55.803 0.011 0.000 0.832 134 Q CB 2.146 30.889 28.738 0.008 0.000 1.373 134 Q HN 0.721 nan 8.270 nan 0.000 0.409 135 L N 3.297 124.554 121.223 0.058 0.000 2.404 135 L HA 0.485 4.823 4.340 -0.003 0.000 0.272 135 L C -1.010 175.879 176.870 0.032 0.000 0.980 135 L CA -0.565 54.300 54.840 0.042 0.000 0.836 135 L CB 2.127 44.202 42.059 0.026 0.000 1.238 135 L HN 0.609 nan 8.230 nan 0.000 0.408 136 Q N 3.367 123.172 119.800 0.009 0.000 2.368 136 Q HA 0.346 4.684 4.340 -0.003 0.000 0.263 136 Q C -0.895 175.113 176.000 0.014 0.000 1.009 136 Q CA -0.479 55.334 55.803 0.017 0.000 0.818 136 Q CB 2.304 31.045 28.738 0.005 0.000 1.239 136 Q HN 0.511 nan 8.270 nan 0.000 0.464 137 E N 1.190 121.411 120.200 0.036 0.000 2.283 137 E HA 0.558 4.906 4.350 -0.003 0.000 0.271 137 E C -0.434 176.203 176.600 0.062 0.000 1.031 137 E CA -0.534 55.901 56.400 0.058 0.000 0.868 137 E CB 1.470 31.218 29.700 0.079 0.000 1.094 137 E HN 0.591 nan 8.360 nan 0.000 0.401 138 S N -0.718 115.032 115.700 0.083 0.000 2.615 138 S HA 0.718 5.186 4.470 -0.003 0.000 0.269 138 S C 0.485 175.133 174.600 0.078 0.000 1.161 138 S CA -0.243 57.996 58.200 0.066 0.000 0.817 138 S CB 1.635 64.866 63.200 0.051 0.000 1.131 138 S HN 0.872 nan 8.310 nan 0.000 0.467 139 G N -0.192 108.641 108.800 0.054 0.000 2.307 139 G HA2 0.043 4.001 3.960 -0.003 0.000 0.210 139 G HA3 0.043 4.001 3.960 -0.003 0.000 0.210 139 G C 0.637 175.551 174.900 0.023 0.000 1.005 139 G CA 0.055 45.179 45.100 0.041 0.000 0.634 139 G HN 1.712 nan 8.290 nan 0.000 0.496 140 G N 1.094 109.914 108.800 0.034 0.000 2.365 140 G HA2 0.589 4.547 3.960 -0.003 0.000 0.249 140 G HA3 0.589 4.547 3.960 -0.003 0.000 0.249 140 G C 0.074 174.987 174.900 0.022 0.000 1.288 140 G CA 1.279 46.398 45.100 0.032 0.000 0.887 140 G HN 1.287 nan 8.290 nan 0.000 0.524 141 E N 0.905 121.115 120.200 0.017 0.000 2.281 141 E HA 0.346 4.694 4.350 -0.003 0.000 0.255 141 E C -1.227 175.380 176.600 0.012 0.000 1.229 141 E CA -1.151 55.256 56.400 0.012 0.000 0.908 141 E CB 0.466 30.169 29.700 0.007 0.000 1.670 141 E HN 0.223 nan 8.360 nan 0.000 0.480 142 L N 1.613 122.841 121.223 0.008 0.000 2.331 142 L HA 0.477 4.816 4.340 -0.003 0.000 0.278 142 L C -0.536 176.335 176.870 0.002 0.000 1.106 142 L CA -0.364 54.480 54.840 0.007 0.000 0.824 142 L CB 0.998 43.060 42.059 0.006 0.000 1.142 142 L HN 0.444 nan 8.230 nan 0.000 0.443 143 V N 4.483 124.399 119.914 0.002 0.000 2.841 143 V HA 0.444 4.562 4.120 -0.003 0.000 0.310 143 V C 0.082 176.173 176.094 -0.004 0.000 1.090 143 V CA -1.045 61.252 62.300 -0.006 0.000 0.930 143 V CB 2.595 34.410 31.823 -0.013 0.000 1.014 143 V HN 0.685 nan 8.190 nan 0.000 0.425 144 R N 3.044 123.539 120.500 -0.008 0.000 2.491 144 R HA 0.312 4.650 4.340 -0.003 0.000 0.283 144 R C -2.486 173.810 176.300 -0.007 0.000 1.072 144 R CA -1.413 54.683 56.100 -0.007 0.000 1.048 144 R CB 0.382 30.677 30.300 -0.009 0.000 0.983 144 R HN 0.420 nan 8.270 nan 0.000 0.450 145 P HA -0.076 nan 4.420 nan 0.000 0.264 145 P C 0.670 177.965 177.300 -0.008 0.000 1.183 145 P CA 1.048 64.146 63.100 -0.003 0.000 0.763 145 P CB 0.661 32.361 31.700 0.000 0.000 0.807 146 G N 1.126 109.920 108.800 -0.011 0.000 2.268 146 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.240 146 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.240 146 G C 0.570 175.456 174.900 -0.023 0.000 1.010 146 G CA 0.175 45.265 45.100 -0.016 0.000 0.618 146 G HN 0.843 nan 8.290 nan 0.000 0.516 147 A N -0.119 122.687 122.820 -0.024 0.000 2.336 147 A HA 0.874 5.192 4.320 -0.003 0.000 0.278 147 A C 0.752 178.311 177.584 -0.042 0.000 1.371 147 A CA 1.022 53.039 52.037 -0.032 0.000 0.842 147 A CB 0.538 19.521 19.000 -0.029 0.000 1.363 147 A HN 1.105 nan 8.150 nan 0.000 0.517 148 S N -2.541 113.128 115.700 -0.051 0.000 2.689 148 S HA 0.675 5.143 4.470 -0.003 0.000 0.306 148 S C -1.006 173.547 174.600 -0.078 0.000 1.104 148 S CA -0.419 57.739 58.200 -0.070 0.000 0.973 148 S CB 1.675 64.829 63.200 -0.076 0.000 1.121 148 S HN 1.213 nan 8.310 nan 0.000 0.523 149 V N 1.251 121.101 119.914 -0.106 0.000 3.049 149 V HA 0.663 4.781 4.120 -0.003 0.000 0.309 149 V C -1.625 174.385 176.094 -0.140 0.000 1.148 149 V CA -0.714 61.521 62.300 -0.108 0.000 0.990 149 V CB 2.131 33.888 31.823 -0.110 0.000 1.039 149 V HN 0.824 nan 8.190 nan 0.000 0.430 150 K N 5.518 125.853 120.400 -0.109 0.000 2.413 150 K HA 0.659 4.977 4.320 -0.003 0.000 0.257 150 K C -1.639 174.930 176.600 -0.052 0.000 0.946 150 K CA -0.634 55.591 56.287 -0.103 0.000 0.823 150 K CB 1.449 33.898 32.500 -0.084 0.000 1.109 150 K HN 0.709 nan 8.250 nan 0.000 0.427 151 L N 2.855 124.024 121.223 -0.090 0.000 2.325 151 L HA 0.472 4.810 4.340 -0.003 0.000 0.278 151 L C 0.053 177.024 176.870 0.168 0.000 1.023 151 L CA -0.791 54.047 54.840 -0.004 0.000 0.811 151 L CB 1.856 43.841 42.059 -0.123 0.000 1.249 151 L HN 0.743 nan 8.230 nan 0.000 0.431 152 S N 0.632 116.475 115.700 0.238 0.000 2.600 152 S HA 0.646 5.114 4.470 -0.003 0.000 0.300 152 S C -0.880 173.820 174.600 0.166 0.000 1.087 152 S CA -0.788 57.509 58.200 0.163 0.000 0.965 152 S CB 2.076 65.343 63.200 0.112 0.000 1.089 152 S HN 0.746 nan 8.310 nan 0.000 0.496 153 c N 3.281 121.888 118.600 0.012 0.000 2.781 153 c HA 0.516 5.084 4.570 -0.003 0.000 0.348 153 c C -1.004 173.017 174.090 -0.115 0.000 1.051 153 c CA -0.630 55.678 56.329 -0.036 0.000 1.347 153 c CB -0.238 42.186 42.510 -0.144 0.000 1.846 153 c HN 0.936 nan 8.230 nan 0.000 0.473 154 K N 4.548 124.883 120.400 -0.109 0.000 2.316 154 K HA 0.541 4.859 4.320 -0.003 0.000 0.289 154 K C 0.237 176.770 176.600 -0.111 0.000 1.070 154 K CA 0.142 56.337 56.287 -0.152 0.000 0.928 154 K CB 1.364 33.795 32.500 -0.114 0.000 1.039 154 K HN 0.774 nan 8.250 nan 0.000 0.480 155 A N 2.433 125.155 122.820 -0.163 0.000 2.306 155 A HA 0.560 4.878 4.320 -0.003 0.000 0.314 155 A C -0.065 177.427 177.584 -0.153 0.000 1.164 155 A CA -0.455 51.553 52.037 -0.049 0.000 0.822 155 A CB 0.655 19.725 19.000 0.117 0.000 1.130 155 A HN 0.784 nan 8.150 nan 0.000 0.496 156 S N -0.003 115.662 115.700 -0.059 0.000 2.565 156 S HA 0.685 5.154 4.470 -0.003 0.000 0.269 156 S C 0.251 174.847 174.600 -0.005 0.000 1.153 156 S CA 0.200 58.337 58.200 -0.105 0.000 0.835 156 S CB 1.042 64.197 63.200 -0.076 0.000 1.122 156 S HN 2.627 nan 8.310 nan 0.000 0.462 157 G N 0.272 109.049 108.800 -0.038 0.000 2.141 157 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.242 157 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.242 157 G C -0.301 174.674 174.900 0.124 0.000 0.982 157 G CA 0.972 46.089 45.100 0.028 0.000 0.662 157 G HN 2.257 nan 8.290 nan 0.000 0.527 158 Y N -3.223 117.047 120.300 -0.050 0.000 2.779 158 Y HA 0.641 5.189 4.550 -0.003 0.000 0.340 158 Y C -0.148 175.784 175.900 0.053 0.000 1.252 158 Y CA -0.839 57.249 58.100 -0.020 0.000 1.072 158 Y CB 0.182 38.574 38.460 -0.112 0.000 1.343 158 Y HN 0.201 nan 8.280 nan 0.000 0.450 159 T N 3.697 118.341 114.554 0.152 0.000 2.775 159 T HA 0.078 4.426 4.350 -0.003 0.000 0.287 159 T C 0.604 175.315 174.700 0.018 0.000 0.909 159 T CA -0.002 62.131 62.100 0.056 0.000 1.081 159 T CB -0.386 68.571 68.868 0.148 0.000 0.891 159 T HN 0.608 nan 8.240 nan 0.000 0.544 160 F N 4.005 123.702 119.950 -0.422 0.000 2.115 160 F HA -0.244 4.281 4.527 -0.003 0.000 0.300 160 F C 2.517 178.245 175.800 -0.120 0.000 1.092 160 F CA 2.213 60.004 58.000 -0.349 0.000 1.245 160 F CB -0.622 38.185 39.000 -0.322 0.000 0.995 160 F HN 0.586 nan 8.300 nan 0.000 0.481 161 T N -3.503 110.952 114.554 -0.164 0.000 3.160 161 T HA -0.002 4.346 4.350 -0.003 0.000 0.257 161 T C 1.688 176.104 174.700 -0.474 0.000 1.147 161 T CA 0.958 62.817 62.100 -0.402 0.000 1.064 161 T CB -0.429 68.309 68.868 -0.217 0.000 0.949 161 T HN 0.209 nan 8.240 nan 0.000 0.526 162 S N 0.023 115.617 115.700 -0.176 0.000 2.556 162 S HA 0.329 4.797 4.470 -0.003 0.000 0.216 162 S C -0.653 173.814 174.600 -0.221 0.000 0.970 162 S CA -0.521 57.587 58.200 -0.154 0.000 0.912 162 S CB -0.121 63.040 63.200 -0.064 0.000 0.790 162 S HN 0.638 nan 8.310 nan 0.000 0.504 163 Y N -0.741 119.493 120.300 -0.110 0.000 2.477 163 Y HA 0.395 4.943 4.550 -0.003 0.000 0.347 163 Y C -0.678 175.210 175.900 -0.020 0.000 0.981 163 Y CA -1.676 56.460 58.100 0.059 0.000 1.033 163 Y CB 0.841 39.360 38.460 0.099 0.000 1.245 163 Y HN 0.127 nan 8.280 nan 0.000 0.455 164 W N 4.140 125.623 121.300 0.304 0.000 2.181 164 W HA 0.305 4.963 4.660 -0.003 0.000 0.335 164 W C -0.499 176.090 176.519 0.118 0.000 1.310 164 W CA 0.030 57.522 57.345 0.245 0.000 1.226 164 W CB 0.322 29.935 29.460 0.256 0.000 1.155 164 W HN 0.116 nan 8.180 nan 0.000 0.565 165 I N 3.638 124.380 120.570 0.286 0.000 2.404 165 I HA 0.222 4.390 4.170 -0.003 0.000 0.293 165 I C -0.500 175.684 176.117 0.111 0.000 0.992 165 I CA -1.085 60.265 61.300 0.085 0.000 1.149 165 I CB 1.158 39.157 38.000 -0.002 0.000 1.315 165 I HN 0.454 nan 8.210 nan 0.000 0.446 166 N N 4.889 123.555 118.700 -0.058 0.000 2.384 166 N HA 0.553 5.291 4.740 -0.003 0.000 0.301 166 N C -1.529 173.818 175.510 -0.272 0.000 1.133 166 N CA -0.438 52.617 53.050 0.007 0.000 0.853 166 N CB 1.581 40.140 38.487 0.120 0.000 1.241 166 N HN 0.352 nan 8.380 nan 0.000 0.502 167 W N 0.670 121.865 121.300 -0.175 0.000 2.702 167 W HA 0.685 5.343 4.660 -0.003 0.000 0.331 167 W C -0.987 175.423 176.519 -0.182 0.000 1.049 167 W CA -0.596 56.647 57.345 -0.170 0.000 1.230 167 W CB 1.313 30.666 29.460 -0.179 0.000 1.408 167 W HN 0.018 nan 8.180 nan 0.000 0.492 168 V N 2.645 122.652 119.914 0.155 0.000 2.841 168 V HA 0.449 4.567 4.120 -0.003 0.000 0.310 168 V C -0.567 175.612 176.094 0.141 0.000 1.090 168 V CA -1.626 60.749 62.300 0.126 0.000 0.930 168 V CB 1.879 33.752 31.823 0.084 0.000 1.014 168 V HN 0.424 nan 8.190 nan 0.000 0.425 169 K N 2.975 123.371 120.400 -0.007 0.000 2.182 169 K HA 0.648 4.966 4.320 -0.003 0.000 0.262 169 K C -0.867 175.633 176.600 -0.167 0.000 0.957 169 K CA -0.551 55.593 56.287 -0.239 0.000 0.842 169 K CB 1.640 34.023 32.500 -0.194 0.000 1.099 169 K HN 0.795 nan 8.250 nan 0.000 0.438 170 Q N 4.486 124.140 119.800 -0.243 0.000 2.337 170 Q HA 0.243 4.581 4.340 -0.003 0.000 0.260 170 Q C -1.260 174.649 176.000 -0.153 0.000 0.982 170 Q CA -0.677 55.050 55.803 -0.126 0.000 0.734 170 Q CB 1.191 29.950 28.738 0.035 0.000 1.272 170 Q HN 0.554 nan 8.270 nan 0.000 0.461 171 R N 3.995 124.436 120.500 -0.098 0.000 2.543 171 R HA 0.256 4.594 4.340 -0.003 0.000 0.277 171 R C -2.114 174.167 176.300 -0.032 0.000 1.074 171 R CA -1.522 54.538 56.100 -0.067 0.000 1.076 171 R CB 0.346 30.634 30.300 -0.021 0.000 0.993 171 R HN 0.503 nan 8.270 nan 0.000 0.459 172 P HA -0.173 nan 4.420 nan 0.000 0.259 172 P C 0.490 177.803 177.300 0.022 0.000 1.163 172 P CA 1.085 64.185 63.100 0.000 0.000 0.760 172 P CB 0.381 32.083 31.700 0.003 0.000 0.762 173 G N 1.815 110.636 108.800 0.036 0.000 2.189 173 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.267 173 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.267 173 G C 0.206 175.142 174.900 0.061 0.000 0.975 173 G CA 0.178 45.310 45.100 0.053 0.000 0.644 173 G HN 0.631 nan 8.290 nan 0.000 0.537 174 Q N -0.755 119.076 119.800 0.051 0.000 2.823 174 Q HA 0.628 4.966 4.340 -0.003 0.000 0.230 174 Q C 1.021 177.065 176.000 0.074 0.000 1.026 174 Q CA -0.454 55.385 55.803 0.060 0.000 0.940 174 Q CB 1.058 29.819 28.738 0.039 0.000 1.382 174 Q HN 0.337 nan 8.270 nan 0.000 0.502 175 G N -0.110 108.731 108.800 0.067 0.000 2.531 175 G HA2 0.549 4.507 3.960 -0.003 0.000 0.281 175 G HA3 0.549 4.507 3.960 -0.003 0.000 0.281 175 G C -0.847 173.932 174.900 -0.201 0.000 1.382 175 G CA -0.656 44.459 45.100 0.026 0.000 1.045 175 G HN 0.302 nan 8.290 nan 0.000 0.533 176 L N -0.191 120.765 121.223 -0.445 0.000 2.309 176 L HA 0.510 4.848 4.340 -0.003 0.000 0.282 176 L C -0.037 176.649 176.870 -0.308 0.000 1.036 176 L CA -0.414 54.048 54.840 -0.631 0.000 0.806 176 L CB 1.867 43.021 42.059 -1.509 0.000 1.220 176 L HN 0.566 nan 8.230 nan 0.000 0.429 177 E N 2.149 122.307 120.200 -0.070 0.000 2.224 177 E HA 0.176 4.524 4.350 -0.003 0.000 0.265 177 E C -1.625 175.176 176.600 0.335 0.000 0.878 177 E CA -0.789 55.750 56.400 0.231 0.000 0.759 177 E CB 1.358 31.218 29.700 0.266 0.000 1.164 177 E HN 0.486 nan 8.360 nan 0.000 0.414 178 W N 6.749 128.242 121.300 0.323 0.000 2.304 178 W HA 0.259 4.917 4.660 -0.004 0.000 0.313 178 W C -0.170 176.425 176.519 0.127 0.000 1.323 178 W CA -0.171 57.321 57.345 0.246 0.000 1.223 178 W CB 0.516 30.133 29.460 0.261 0.000 1.237 178 W HN 0.676 nan 8.180 nan 0.000 0.535 179 I N 4.697 124.945 120.570 -0.537 0.000 2.494 179 I HA 0.310 4.478 4.170 -0.003 0.000 0.250 179 I C 1.460 176.946 176.117 -1.052 0.000 1.112 179 I CA 1.054 61.885 61.300 -0.781 0.000 1.438 179 I CB -0.434 37.126 38.000 -0.734 0.000 1.111 179 I HN 0.611 nan 8.210 nan 0.000 0.431 180 G N 0.587 108.401 108.800 -1.644 0.000 2.324 180 G HA2 0.177 4.135 3.960 -0.003 0.000 0.293 180 G HA3 0.177 4.135 3.960 -0.003 0.000 0.293 180 G C -1.956 172.515 174.900 -0.716 0.000 1.297 180 G CA -0.543 43.576 45.100 -1.636 0.000 0.853 180 G HN 0.351 nan 8.290 nan 0.000 0.535 181 N N -1.694 116.851 118.700 -0.258 0.000 2.853 181 N HA 0.768 5.506 4.740 -0.003 0.000 0.258 181 N C -1.481 174.192 175.510 0.272 0.000 1.444 181 N CA -1.062 52.101 53.050 0.188 0.000 0.837 181 N CB 2.927 41.697 38.487 0.472 0.000 1.489 181 N HN 0.852 nan 8.380 nan 0.000 0.529 182 I N 0.019 120.866 120.570 0.462 0.000 2.775 182 I HA 0.352 4.520 4.170 -0.003 0.000 0.295 182 I C -1.937 174.282 176.117 0.171 0.000 1.287 182 I CA -0.802 60.698 61.300 0.334 0.000 1.029 182 I CB 2.193 40.291 38.000 0.164 0.000 1.282 182 I HN 0.690 nan 8.210 nan 0.000 0.426 183 Y N 9.119 129.204 120.300 -0.359 0.000 2.353 183 Y HA 0.504 5.052 4.550 -0.003 0.000 0.340 183 Y C -2.167 173.476 175.900 -0.428 0.000 0.972 183 Y CA -2.160 55.426 58.100 -0.856 0.000 1.157 183 Y CB 1.367 38.973 38.460 -1.424 0.000 1.157 183 Y HN 0.406 nan 8.280 nan 0.000 0.495 184 P HA -0.215 nan 4.420 nan 0.000 0.218 184 P C 1.740 178.782 177.300 -0.430 0.000 1.148 184 P CA 2.263 64.997 63.100 -0.611 0.000 0.822 184 P CB 0.252 31.302 31.700 -1.082 0.000 0.784 185 S N 0.628 115.970 115.700 -0.597 0.000 2.359 185 S HA -0.198 4.270 4.470 -0.003 0.000 0.224 185 S C 1.524 176.080 174.600 -0.074 0.000 1.035 185 S CA 1.950 59.995 58.200 -0.257 0.000 1.018 185 S CB -1.130 61.973 63.200 -0.163 0.000 0.876 185 S HN 0.215 nan 8.310 nan 0.000 0.448 186 D N -1.263 119.136 120.400 -0.001 0.000 2.503 186 D HA 0.273 4.911 4.640 -0.003 0.000 0.218 186 D C 0.254 176.602 176.300 0.079 0.000 1.183 186 D CA 0.469 54.508 54.000 0.065 0.000 0.827 186 D CB -0.253 40.618 40.800 0.119 0.000 1.034 186 D HN 0.270 nan 8.370 nan 0.000 0.510 187 S N -0.568 115.158 115.700 0.043 0.000 3.635 187 S HA -0.267 4.202 4.470 -0.003 0.000 0.328 187 S C -0.105 174.564 174.600 0.114 0.000 1.135 187 S CA 0.095 58.332 58.200 0.062 0.000 0.942 187 S CB -2.614 60.620 63.200 0.057 0.000 0.930 187 S HN 0.669 nan 8.310 nan 0.000 0.512 188 Y N 2.687 123.024 120.300 0.062 0.000 2.511 188 Y HA 0.384 4.932 4.550 -0.003 0.000 0.332 188 Y C 0.886 176.901 175.900 0.191 0.000 1.177 188 Y CA 1.109 59.288 58.100 0.133 0.000 1.422 188 Y CB 0.634 39.198 38.460 0.172 0.000 1.271 188 Y HN 0.340 nan 8.280 nan 0.000 0.550 189 T N 3.377 117.892 114.554 -0.065 0.000 2.907 189 T HA 0.555 4.903 4.350 -0.003 0.000 0.292 189 T C -1.114 173.538 174.700 -0.079 0.000 1.043 189 T CA -1.230 60.857 62.100 -0.021 0.000 1.003 189 T CB 1.640 70.371 68.868 -0.229 0.000 1.084 189 T HN 0.634 nan 8.240 nan 0.000 0.483 190 N N 0.818 119.407 118.700 -0.185 0.000 2.249 190 N HA 0.439 5.177 4.740 -0.003 0.000 0.296 190 N C -1.793 173.429 175.510 -0.479 0.000 1.051 190 N CA -0.448 52.485 53.050 -0.194 0.000 0.815 190 N CB 2.379 40.688 38.487 -0.297 0.000 1.487 190 N HN 0.625 nan 8.380 nan 0.000 0.475 191 Y N 0.020 120.254 120.300 -0.110 0.000 2.499 191 Y HA 0.264 4.812 4.550 -0.003 0.000 0.347 191 Y C 0.583 176.453 175.900 -0.050 0.000 0.987 191 Y CA -0.985 57.002 58.100 -0.189 0.000 1.044 191 Y CB 1.333 39.742 38.460 -0.086 0.000 1.245 191 Y HN 0.421 nan 8.280 nan 0.000 0.461 192 N N 2.723 121.474 118.700 0.086 0.000 2.497 192 N HA -0.054 4.684 4.740 -0.003 0.000 0.268 192 N C 1.093 176.768 175.510 0.275 0.000 1.171 192 N CA 0.218 53.473 53.050 0.342 0.000 0.948 192 N CB 1.087 39.847 38.487 0.456 0.000 1.069 192 N HN 0.942 nan 8.380 nan 0.000 0.460 193 Q N 4.215 124.142 119.800 0.213 0.000 2.152 193 Q HA -0.227 4.111 4.340 -0.003 0.000 0.206 193 Q C 0.491 176.516 176.000 0.043 0.000 0.985 193 Q CA 1.530 57.403 55.803 0.116 0.000 0.863 193 Q CB -0.138 28.655 28.738 0.092 0.000 0.904 193 Q HN 0.603 nan 8.270 nan 0.000 0.422 194 K N -0.562 119.844 120.400 0.010 0.000 2.280 194 K HA -0.091 4.227 4.320 -0.003 0.000 0.202 194 K C 0.886 177.237 176.600 -0.416 0.000 1.047 194 K CA 1.207 57.360 56.287 -0.225 0.000 0.942 194 K CB 0.015 32.319 32.500 -0.328 0.000 0.739 194 K HN 0.264 nan 8.250 nan 0.000 0.457 195 F N 0.312 120.268 119.950 0.011 0.000 2.688 195 F HA 0.197 4.721 4.527 -0.004 0.000 0.310 195 F C 1.650 177.377 175.800 -0.121 0.000 1.098 195 F CA -0.505 57.476 58.000 -0.033 0.000 1.228 195 F CB 0.284 39.278 39.000 -0.011 0.000 1.042 195 F HN -0.180 nan 8.300 nan 0.000 0.557 196 K N 0.706 121.109 120.400 0.005 0.000 2.207 196 K HA -0.240 4.078 4.320 -0.003 0.000 0.208 196 K C 0.556 176.967 176.600 -0.314 0.000 1.046 196 K CA 2.336 58.518 56.287 -0.176 0.000 0.929 196 K CB -0.002 32.450 32.500 -0.079 0.000 0.720 196 K HN 0.238 nan 8.250 nan 0.000 0.463 197 D N -1.454 118.833 120.400 -0.189 0.000 2.489 197 D HA -0.020 4.618 4.640 -0.003 0.000 0.231 197 D C 1.347 177.565 176.300 -0.135 0.000 1.114 197 D CA 0.131 54.021 54.000 -0.183 0.000 0.842 197 D CB 0.271 40.996 40.800 -0.125 0.000 1.133 197 D HN 0.064 nan 8.370 nan 0.000 0.506 198 K N 1.532 121.887 120.400 -0.075 0.000 2.148 198 K HA 0.019 4.337 4.320 -0.003 0.000 0.204 198 K C 0.344 176.917 176.600 -0.046 0.000 1.050 198 K CA 0.668 56.944 56.287 -0.019 0.000 0.942 198 K CB 0.220 32.774 32.500 0.089 0.000 0.724 198 K HN 0.055 nan 8.250 nan 0.000 0.446 199 A N -1.024 121.749 122.820 -0.077 0.000 2.413 199 A HA 0.590 4.908 4.320 -0.003 0.000 0.307 199 A C -1.037 176.452 177.584 -0.158 0.000 1.087 199 A CA -0.585 51.379 52.037 -0.123 0.000 0.750 199 A CB 1.892 20.826 19.000 -0.109 0.000 1.296 199 A HN 0.075 nan 8.150 nan 0.000 0.423 200 T N 1.091 115.582 114.554 -0.105 0.000 2.881 200 T HA 0.569 4.917 4.350 -0.003 0.000 0.290 200 T C -1.584 173.126 174.700 0.016 0.000 1.000 200 T CA -0.322 61.775 62.100 -0.006 0.000 0.978 200 T CB 0.364 69.196 68.868 -0.060 0.000 0.997 200 T HN 0.413 nan 8.240 nan 0.000 0.443 201 L N 4.684 125.993 121.223 0.142 0.000 2.317 201 L HA 0.791 5.129 4.340 -0.003 0.000 0.281 201 L C 0.721 177.646 176.870 0.092 0.000 1.024 201 L CA -0.192 54.666 54.840 0.029 0.000 0.810 201 L CB 1.657 43.707 42.059 -0.015 0.000 1.240 201 L HN 0.937 nan 8.230 nan 0.000 0.427 202 T N -0.143 114.492 114.554 0.135 0.000 2.787 202 T HA 0.907 5.256 4.350 -0.003 0.000 0.297 202 T C -0.587 174.283 174.700 0.284 0.000 1.221 202 T CA -0.655 61.549 62.100 0.174 0.000 1.006 202 T CB 1.700 70.650 68.868 0.137 0.000 1.328 202 T HN 0.549 nan 8.240 nan 0.000 0.509 203 V N -1.913 118.165 119.914 0.273 0.000 3.130 203 V HA 0.882 5.000 4.120 -0.003 0.000 0.310 203 V C -1.806 174.474 176.094 0.311 0.000 1.158 203 V CA -0.914 61.586 62.300 0.333 0.000 1.029 203 V CB 2.089 34.106 31.823 0.324 0.000 1.057 203 V HN 1.076 nan 8.190 nan 0.000 0.436 204 D N 0.691 121.262 120.400 0.285 0.000 2.420 204 D HA 0.413 5.051 4.640 -0.003 0.000 0.255 204 D C 0.599 176.947 176.300 0.080 0.000 1.185 204 D CA -0.446 53.668 54.000 0.190 0.000 0.904 204 D CB 1.895 42.845 40.800 0.249 0.000 1.102 204 D HN 0.637 nan 8.370 nan 0.000 0.534 205 K N 0.574 121.051 120.400 0.129 0.000 2.074 205 K HA -0.114 4.204 4.320 -0.003 0.000 0.209 205 K C 1.852 178.439 176.600 -0.022 0.000 1.048 205 K CA 1.349 57.708 56.287 0.119 0.000 0.926 205 K CB 0.162 32.733 32.500 0.119 0.000 0.713 205 K HN 0.219 nan 8.250 nan 0.000 0.444 206 S N 0.410 116.098 115.700 -0.020 0.000 2.383 206 S HA -0.128 4.340 4.470 -0.003 0.000 0.229 206 S C 1.773 176.314 174.600 -0.099 0.000 1.030 206 S CA 1.696 59.869 58.200 -0.046 0.000 1.002 206 S CB -0.156 63.032 63.200 -0.020 0.000 0.829 206 S HN 0.470 nan 8.310 nan 0.000 0.467 207 S N -0.114 115.506 115.700 -0.132 0.000 2.568 207 S HA 0.332 4.800 4.470 -0.003 0.000 0.232 207 S C 0.443 174.825 174.600 -0.363 0.000 0.975 207 S CA 0.013 58.105 58.200 -0.180 0.000 0.949 207 S CB 0.073 63.213 63.200 -0.101 0.000 0.829 207 S HN 0.139 nan 8.310 nan 0.000 0.479 208 S N 1.251 116.602 115.700 -0.583 0.000 3.631 208 S HA -0.134 4.334 4.470 -0.003 0.000 0.366 208 S C 0.164 173.995 174.600 -1.281 0.000 0.993 208 S CA 1.054 58.477 58.200 -1.295 0.000 1.167 208 S CB -2.225 60.466 63.200 -0.848 0.000 0.909 208 S HN 1.113 nan 8.310 nan 0.000 0.478 209 T N -1.208 112.846 114.554 -0.834 0.000 2.861 209 T HA 0.768 5.116 4.350 -0.003 0.000 0.287 209 T C -0.334 174.177 174.700 -0.316 0.000 1.003 209 T CA -0.047 61.730 62.100 -0.539 0.000 0.977 209 T CB 1.973 70.552 68.868 -0.481 0.000 0.996 209 T HN 0.709 nan 8.240 nan 0.000 0.448 210 A N 3.393 126.150 122.820 -0.105 0.000 2.312 210 A HA 0.815 5.133 4.320 -0.003 0.000 0.328 210 A C -1.442 176.118 177.584 -0.040 0.000 1.158 210 A CA -0.685 51.440 52.037 0.146 0.000 0.821 210 A CB 0.509 19.720 19.000 0.352 0.000 1.170 210 A HN 0.849 nan 8.150 nan 0.000 0.490 211 Y N -0.173 120.312 120.300 0.309 0.000 2.536 211 Y HA 0.692 5.240 4.550 -0.003 0.000 0.347 211 Y C -0.053 175.713 175.900 -0.224 0.000 1.000 211 Y CA -0.698 57.463 58.100 0.102 0.000 1.051 211 Y CB 2.422 40.885 38.460 0.006 0.000 1.259 211 Y HN 0.721 nan 8.280 nan 0.000 0.468 212 M N 2.320 121.668 119.600 -0.421 0.000 2.267 212 M HA 0.468 4.946 4.480 -0.003 0.000 0.289 212 M C -2.080 173.942 176.300 -0.464 0.000 1.043 212 M CA -0.298 54.553 55.300 -0.749 0.000 0.928 212 M CB 1.759 33.368 32.600 -1.653 0.000 1.613 212 M HN 0.780 nan 8.290 nan 0.000 0.450 213 Q N 4.046 123.654 119.800 -0.320 0.000 2.309 213 Q HA 0.691 5.029 4.340 -0.003 0.000 0.264 213 Q C -1.504 174.346 176.000 -0.250 0.000 1.008 213 Q CA -1.003 54.653 55.803 -0.246 0.000 0.853 213 Q CB 2.658 31.294 28.738 -0.170 0.000 1.314 213 Q HN 0.560 nan 8.270 nan 0.000 0.448 214 L N 1.597 122.679 121.223 -0.235 0.000 2.362 214 L HA 0.586 4.924 4.340 -0.003 0.000 0.271 214 L C 0.071 176.864 176.870 -0.127 0.000 1.002 214 L CA -0.381 54.345 54.840 -0.190 0.000 0.818 214 L CB 1.568 43.487 42.059 -0.233 0.000 1.298 214 L HN 0.822 nan 8.230 nan 0.000 0.420 215 S N -0.289 115.357 115.700 -0.090 0.000 2.759 215 S HA 0.590 5.058 4.470 -0.003 0.000 0.310 215 S C 0.241 174.812 174.600 -0.047 0.000 1.123 215 S CA -0.335 57.823 58.200 -0.070 0.000 0.959 215 S CB 1.595 64.753 63.200 -0.071 0.000 1.172 215 S HN 0.548 nan 8.310 nan 0.000 0.539 216 S N 0.004 115.680 115.700 -0.040 0.000 3.549 216 S HA -0.132 4.337 4.470 -0.003 0.000 0.366 216 S C 0.258 174.848 174.600 -0.017 0.000 1.012 216 S CA 0.376 58.559 58.200 -0.028 0.000 1.141 216 S CB -2.101 61.082 63.200 -0.028 0.000 0.910 216 S HN 0.619 nan 8.310 nan 0.000 0.471 217 L N 1.339 122.552 121.223 -0.017 0.000 2.514 217 L HA 0.238 4.576 4.340 -0.003 0.000 0.280 217 L C 1.201 178.075 176.870 0.008 0.000 1.223 217 L CA 0.696 55.535 54.840 -0.001 0.000 0.864 217 L CB 0.179 42.234 42.059 -0.006 0.000 1.118 217 L HN 0.560 nan 8.230 nan 0.000 0.494 218 T N -2.674 111.893 114.554 0.022 0.000 2.838 218 T HA 0.262 4.611 4.350 -0.003 0.000 0.292 218 T C 0.835 175.555 174.700 0.034 0.000 1.113 218 T CA -0.167 61.946 62.100 0.021 0.000 1.008 218 T CB 1.492 70.369 68.868 0.016 0.000 1.259 218 T HN 0.539 nan 8.240 nan 0.000 0.520 219 S N -0.301 115.416 115.700 0.028 0.000 2.442 219 S HA -0.101 4.367 4.470 -0.003 0.000 0.236 219 S C 1.356 175.982 174.600 0.043 0.000 1.007 219 S CA 0.983 59.203 58.200 0.033 0.000 0.965 219 S CB -0.801 62.414 63.200 0.024 0.000 0.773 219 S HN 0.784 nan 8.310 nan 0.000 0.504 220 E N 1.066 121.292 120.200 0.044 0.000 2.409 220 E HA -0.081 4.267 4.350 -0.003 0.000 0.198 220 E C 0.723 177.378 176.600 0.092 0.000 1.024 220 E CA 0.821 57.254 56.400 0.054 0.000 0.861 220 E CB -0.098 29.626 29.700 0.040 0.000 0.788 220 E HN 0.613 nan 8.360 nan 0.000 0.521 221 D N 0.242 120.708 120.400 0.111 0.000 2.350 221 D HA 0.029 4.667 4.640 -0.003 0.000 0.213 221 D C 0.087 176.507 176.300 0.200 0.000 1.031 221 D CA 0.237 54.351 54.000 0.191 0.000 0.861 221 D CB 0.356 41.252 40.800 0.160 0.000 0.926 221 D HN -0.108 nan 8.370 nan 0.000 0.520 222 S N 0.736 116.502 115.700 0.111 0.000 2.516 222 S HA 0.474 4.942 4.470 -0.003 0.000 0.282 222 S C 0.322 174.938 174.600 0.026 0.000 1.286 222 S CA -0.227 58.024 58.200 0.085 0.000 1.066 222 S CB 1.123 64.351 63.200 0.047 0.000 0.884 222 S HN 0.369 nan 8.310 nan 0.000 0.491 223 A N 2.972 125.784 122.820 -0.014 0.000 2.452 223 A HA 0.535 4.853 4.320 -0.003 0.000 0.294 223 A C -1.314 176.105 177.584 -0.274 0.000 1.010 223 A CA -0.750 51.168 52.037 -0.198 0.000 0.613 223 A CB 0.367 19.130 19.000 -0.395 0.000 1.363 223 A HN 0.528 nan 8.150 nan 0.000 0.463 224 V N 0.718 120.416 119.914 -0.361 0.000 2.509 224 V HA 0.505 4.623 4.120 -0.003 0.000 0.284 224 V C -1.040 174.662 176.094 -0.654 0.000 1.047 224 V CA 0.095 62.148 62.300 -0.413 0.000 0.952 224 V CB 0.860 32.413 31.823 -0.449 0.000 0.988 224 V HN 0.663 nan 8.190 nan 0.000 0.469 225 Y N 4.032 124.131 120.300 -0.335 0.000 2.364 225 Y HA 0.649 5.198 4.550 -0.003 0.000 0.340 225 Y C -0.346 175.401 175.900 -0.255 0.000 0.975 225 Y CA -0.507 57.492 58.100 -0.168 0.000 1.089 225 Y CB 1.679 40.149 38.460 0.016 0.000 1.192 225 Y HN 0.490 nan 8.280 nan 0.000 0.454 226 F N 2.094 122.163 119.950 0.197 0.000 2.522 226 F HA 0.635 5.160 4.527 -0.004 0.000 0.324 226 F C 0.003 175.665 175.800 -0.231 0.000 1.077 226 F CA -1.232 56.794 58.000 0.044 0.000 0.944 226 F CB 1.228 40.294 39.000 0.111 0.000 1.175 226 F HN 0.501 nan 8.300 nan 0.000 0.468 227 c N 0.962 119.358 118.600 -0.340 0.000 2.454 227 c HA 1.016 5.584 4.570 -0.003 0.000 0.336 227 c C -0.333 173.421 174.090 -0.560 0.000 1.189 227 c CA -0.872 54.907 56.329 -0.917 0.000 1.877 227 c CB 0.475 42.182 42.510 -1.337 0.000 2.348 227 c HN 1.118 nan 8.230 nan 0.000 0.508 228 A N 2.400 124.842 122.820 -0.630 0.000 2.566 228 A HA 0.923 5.241 4.320 -0.003 0.000 0.297 228 A C -0.691 176.669 177.584 -0.374 0.000 1.059 228 A CA -0.841 50.818 52.037 -0.630 0.000 0.691 228 A CB 1.218 19.314 19.000 -1.507 0.000 1.282 228 A HN 1.152 nan 8.150 nan 0.000 0.401 229 R N 1.032 121.400 120.500 -0.219 0.000 2.892 229 R HA 0.618 4.956 4.340 -0.003 0.000 0.265 229 R C -0.271 176.006 176.300 -0.038 0.000 1.025 229 R CA -0.720 55.339 56.100 -0.068 0.000 0.982 229 R CB 0.862 31.096 30.300 -0.109 0.000 1.185 229 R HN 0.820 nan 8.270 nan 0.000 0.484 230 W N 2.744 123.998 121.300 -0.077 0.000 2.561 230 W HA -0.060 4.598 4.660 -0.002 0.000 0.343 230 W C 0.444 176.843 176.519 -0.200 0.000 1.190 230 W CA 2.731 59.991 57.345 -0.142 0.000 1.232 230 W CB -0.321 29.120 29.460 -0.033 0.000 1.195 230 W HN 1.071 nan 8.180 nan 0.000 0.571 231 G N 4.399 112.781 108.800 -0.697 0.000 2.253 231 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.251 231 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.251 231 G C -0.693 173.607 174.900 -1.001 0.000 0.998 231 G CA 0.573 45.126 45.100 -0.911 0.000 0.621 231 G HN 0.641 nan 8.290 nan 0.000 0.524 232 Y N -1.566 118.710 120.300 -0.040 0.000 2.470 232 Y HA 0.654 5.202 4.550 -0.003 0.000 0.341 232 Y C -0.571 175.424 175.900 0.158 0.000 1.021 232 Y CA -1.457 56.689 58.100 0.076 0.000 1.025 232 Y CB 1.106 39.545 38.460 -0.035 0.000 1.266 232 Y HN 0.147 nan 8.280 nan 0.000 0.448 233 W N 1.187 122.481 121.300 -0.011 0.000 2.639 233 W HA 0.730 5.389 4.660 -0.002 0.000 0.347 233 W C 0.516 177.043 176.519 0.013 0.000 1.067 233 W CA -1.138 56.166 57.345 -0.068 0.000 1.218 233 W CB 1.487 30.808 29.460 -0.231 0.000 1.393 233 W HN 0.695 nan 8.180 nan 0.000 0.557 234 G N 1.059 110.006 108.800 0.245 0.000 2.621 234 G HA2 0.205 4.163 3.960 -0.003 0.000 0.271 234 G HA3 0.205 4.163 3.960 -0.003 0.000 0.271 234 G C 0.615 175.711 174.900 0.327 0.000 1.236 234 G CA -0.343 44.878 45.100 0.202 0.000 0.958 234 G HN 0.497 nan 8.290 nan 0.000 0.512 235 Q N -0.281 119.661 119.800 0.237 0.000 2.435 235 Q HA 0.229 4.567 4.340 -0.003 0.000 0.207 235 Q C 0.825 176.987 176.000 0.270 0.000 0.956 235 Q CA 1.021 56.971 55.803 0.244 0.000 0.917 235 Q CB -0.391 28.427 28.738 0.135 0.000 0.997 235 Q HN 1.842 nan 8.270 nan 0.000 0.497 236 G N 0.154 109.058 108.800 0.173 0.000 2.719 236 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.686 236 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.686 236 G C -1.121 173.699 174.900 -0.132 0.000 1.201 236 G CA -0.151 44.789 45.100 -0.266 0.000 0.768 236 G HN 0.353 nan 8.290 nan 0.000 0.629 237 T N 0.687 115.157 114.554 -0.139 0.000 2.928 237 T HA 0.553 4.902 4.350 -0.003 0.000 0.296 237 T C -0.488 174.206 174.700 -0.009 0.000 1.000 237 T CA -0.457 61.632 62.100 -0.019 0.000 0.989 237 T CB 1.169 70.073 68.868 0.060 0.000 1.005 237 T HN 1.481 nan 8.240 nan 0.000 0.442 238 L N 6.796 128.015 121.223 -0.007 0.000 2.281 238 L HA 0.647 4.985 4.340 -0.003 0.000 0.285 238 L C -0.750 176.154 176.870 0.057 0.000 1.074 238 L CA -0.026 54.818 54.840 0.006 0.000 0.817 238 L CB 0.763 42.815 42.059 -0.012 0.000 1.168 238 L HN 0.459 nan 8.230 nan 0.000 0.434 239 V N 4.595 124.579 119.914 0.117 0.000 2.394 239 V HA 0.509 4.627 4.120 -0.003 0.000 0.282 239 V C 0.097 176.243 176.094 0.086 0.000 1.031 239 V CA -0.396 61.975 62.300 0.119 0.000 0.881 239 V CB 1.608 33.553 31.823 0.202 0.000 0.982 239 V HN 0.847 nan 8.190 nan 0.000 0.451 240 T N 4.440 119.024 114.554 0.051 0.000 2.847 240 T HA 0.440 4.788 4.350 -0.003 0.000 0.291 240 T C -0.443 174.275 174.700 0.030 0.000 0.998 240 T CA -0.340 61.782 62.100 0.037 0.000 0.967 240 T CB 1.449 70.331 68.868 0.024 0.000 0.954 240 T HN 0.309 nan 8.240 nan 0.000 0.441 241 V N 4.349 124.283 119.914 0.033 0.000 2.333 241 V HA 0.717 4.835 4.120 -0.003 0.000 0.274 241 V C 0.198 176.303 176.094 0.018 0.000 1.028 241 V CA -0.440 61.874 62.300 0.024 0.000 0.851 241 V CB 0.614 32.455 31.823 0.031 0.000 1.000 241 V HN 1.027 nan 8.190 nan 0.000 0.456 242 S N 3.843 119.550 115.700 0.012 0.000 2.570 242 S HA 1.000 5.468 4.470 -0.003 0.000 0.270 242 S C -0.751 173.853 174.600 0.007 0.000 1.149 242 S CA 0.061 58.267 58.200 0.010 0.000 0.837 242 S CB 2.565 65.772 63.200 0.011 0.000 1.124 242 S HN 1.831 nan 8.310 nan 0.000 0.465 243 A N 0.000 122.824 122.820 0.006 0.000 2.254 243 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 243 A CA 0.000 nan 52.037 nan 0.000 0.836 243 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486