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 1y3c_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N 0.904 120.673 119.800 -0.052 0.000 2.299 2 Q HA 0.671 5.011 4.340 0.000 0.000 0.246 2 Q C -0.503 175.459 176.000 -0.063 0.000 0.935 2 Q CA -0.129 55.633 55.803 -0.069 0.000 0.887 2 Q CB 0.819 29.528 28.738 -0.049 0.000 1.223 2 Q HN 0.737 nan 8.270 nan 0.000 0.439 3 S N 1.654 117.305 115.700 -0.082 0.000 2.503 3 S HA 0.465 4.935 4.470 0.000 0.000 0.301 3 S C -1.092 173.486 174.600 -0.036 0.000 1.087 3 S CA -0.780 57.388 58.200 -0.055 0.000 1.042 3 S CB 1.847 65.005 63.200 -0.070 0.000 1.043 3 S HN 0.499 nan 8.310 nan 0.000 0.489 4 V N 4.369 124.280 119.914 -0.004 0.000 2.333 4 V HA 0.302 4.423 4.120 0.000 0.000 0.274 4 V C -2.239 173.871 176.094 0.026 0.000 1.028 4 V CA -1.881 60.427 62.300 0.014 0.000 0.851 4 V CB 0.514 32.357 31.823 0.035 0.000 1.000 4 V HN 0.665 nan 8.190 nan 0.000 0.456 5 P HA -0.001 nan 4.420 nan 0.000 0.267 5 P C 0.557 177.870 177.300 0.023 0.000 1.200 5 P CA -0.043 63.069 63.100 0.020 0.000 0.772 5 P CB 0.284 31.965 31.700 -0.033 0.000 0.855 6 Y N 1.354 121.692 120.300 0.063 0.000 2.256 6 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 6 Y C 2.081 178.019 175.900 0.063 0.000 1.155 6 Y CA 1.775 59.907 58.100 0.053 0.000 1.203 6 Y CB -1.567 36.919 38.460 0.042 0.000 0.980 6 Y HN 0.365 nan 8.280 nan 0.000 0.530 7 G N 0.657 108.975 108.800 -0.804 0.000 2.422 7 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 7 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 7 G C 1.589 176.451 174.900 -0.062 0.000 1.140 7 G CA 1.177 45.944 45.100 -0.554 0.000 0.775 7 G HN 0.409 nan 8.290 nan 0.000 0.545 8 V N 1.217 121.148 119.914 0.028 0.000 2.343 8 V HA -0.181 3.939 4.120 0.000 0.000 0.247 8 V C 3.082 179.187 176.094 0.019 0.000 1.051 8 V CA 2.206 64.543 62.300 0.062 0.000 1.036 8 V CB -0.485 31.360 31.823 0.036 0.000 0.654 8 V HN 0.356 nan 8.190 nan 0.000 0.451 9 S N -0.772 114.941 115.700 0.022 0.000 2.368 9 S HA -0.278 4.192 4.470 0.000 0.000 0.224 9 S C 1.990 176.605 174.600 0.025 0.000 1.029 9 S CA 1.674 59.887 58.200 0.023 0.000 0.988 9 S CB -0.323 62.910 63.200 0.055 0.000 0.838 9 S HN 0.680 nan 8.310 nan 0.000 0.462 10 Q N 0.951 120.780 119.800 0.047 0.000 2.124 10 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 10 Q C 1.905 177.912 176.000 0.011 0.000 0.977 10 Q CA 1.386 57.221 55.803 0.054 0.000 0.850 10 Q CB -0.274 28.525 28.738 0.102 0.000 0.901 10 Q HN 0.804 nan 8.270 nan 0.000 0.429 11 I N -3.006 117.561 120.570 -0.005 0.000 3.684 11 I HA 0.117 4.288 4.170 0.000 0.000 0.304 11 I C -0.240 175.863 176.117 -0.024 0.000 1.278 11 I CA 0.186 61.482 61.300 -0.007 0.000 1.272 11 I CB 0.081 38.093 38.000 0.019 0.000 1.029 11 I HN 0.042 nan 8.210 nan 0.000 0.458 12 K N 0.333 120.711 120.400 -0.038 0.000 3.291 12 K HA -0.216 4.104 4.320 0.000 0.000 0.290 12 K C 1.250 177.782 176.600 -0.112 0.000 1.235 12 K CA 0.433 56.681 56.287 -0.066 0.000 0.848 12 K CB -1.907 30.551 32.500 -0.070 0.000 1.295 12 K HN 0.619 nan 8.250 nan 0.000 0.497 13 A N 0.519 123.255 122.820 -0.140 0.000 1.940 13 A HA -0.112 4.208 4.320 0.000 0.000 0.219 13 A C -0.580 176.655 177.584 -0.583 0.000 1.176 13 A CA 1.554 53.412 52.037 -0.298 0.000 0.631 13 A CB -0.741 18.114 19.000 -0.241 0.000 0.814 13 A HN 0.283 nan 8.150 nan 0.000 0.446 14 P HA -0.133 nan 4.420 nan 0.000 0.218 14 P C 1.661 178.863 177.300 -0.163 0.000 1.148 14 P CA 1.710 64.636 63.100 -0.290 0.000 0.822 14 P CB -0.076 31.574 31.700 -0.084 0.000 0.784 15 A N -0.627 122.116 122.820 -0.128 0.000 1.940 15 A HA -0.173 4.147 4.320 0.000 0.000 0.219 15 A C 2.105 179.670 177.584 -0.033 0.000 1.176 15 A CA 1.337 53.337 52.037 -0.061 0.000 0.631 15 A CB -1.478 17.489 19.000 -0.055 0.000 0.814 15 A HN 0.088 nan 8.150 nan 0.000 0.446 16 L N -0.900 120.283 121.223 -0.067 0.000 2.072 16 L HA -0.141 4.200 4.340 0.000 0.000 0.205 16 L C 2.354 179.303 176.870 0.132 0.000 1.079 16 L CA 2.084 56.949 54.840 0.042 0.000 0.752 16 L CB -1.712 40.369 42.059 0.037 0.000 0.906 16 L HN 0.606 nan 8.230 nan 0.000 0.436 17 H N -0.621 118.464 119.070 0.024 0.000 2.352 17 H HA -0.139 4.418 4.556 0.000 0.000 0.299 17 H C 2.391 177.700 175.328 -0.032 0.000 1.097 17 H CA 1.396 57.440 56.048 -0.006 0.000 1.311 17 H CB 0.204 29.959 29.762 -0.010 0.000 1.377 17 H HN 0.416 nan 8.280 nan 0.000 0.504 18 S N 0.801 116.558 115.700 0.094 0.000 2.428 18 S HA -0.153 4.317 4.470 0.000 0.000 0.230 18 S C 1.829 176.428 174.600 -0.002 0.000 1.014 18 S CA 0.782 59.001 58.200 0.032 0.000 0.957 18 S CB -0.096 63.116 63.200 0.019 0.000 0.784 18 S HN 0.470 nan 8.310 nan 0.000 0.499 19 Q N 0.827 120.636 119.800 0.015 0.000 2.436 19 Q HA 0.222 4.562 4.340 0.000 0.000 0.209 19 Q C 1.322 177.200 176.000 -0.204 0.000 0.965 19 Q CA 0.501 56.301 55.803 -0.005 0.000 0.910 19 Q CB -0.189 28.633 28.738 0.140 0.000 0.980 19 Q HN 0.838 nan 8.270 nan 0.000 0.491 20 G N -0.414 108.249 108.800 -0.230 0.000 2.148 20 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 20 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 20 G C -0.709 173.850 174.900 -0.569 0.000 0.993 20 G CA -0.566 44.287 45.100 -0.411 0.000 0.661 20 G HN 0.217 nan 8.290 nan 0.000 0.518 21 Y N 0.734 121.036 120.300 0.002 0.000 2.341 21 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 21 Y C 1.143 177.081 175.900 0.064 0.000 0.965 21 Y CA -0.179 57.918 58.100 -0.006 0.000 1.108 21 Y CB 2.303 40.733 38.460 -0.049 0.000 1.180 21 Y HN 0.279 nan 8.280 nan 0.000 0.458 22 T N -2.047 112.600 114.554 0.156 0.000 3.262 22 T HA 0.394 4.744 4.350 0.000 0.000 0.300 22 T C 1.064 175.802 174.700 0.062 0.000 0.959 22 T CA 0.048 62.191 62.100 0.072 0.000 0.936 22 T CB 0.029 68.848 68.868 -0.081 0.000 1.169 22 T HN 1.068 nan 8.240 nan 0.000 0.532 23 G N 1.377 110.232 108.800 0.092 0.000 2.141 23 G HA2 -0.256 3.705 3.960 0.000 0.000 0.242 23 G HA3 -0.256 3.705 3.960 0.000 0.000 0.242 23 G C 0.170 175.101 174.900 0.051 0.000 0.982 23 G CA 0.047 45.186 45.100 0.065 0.000 0.662 23 G HN 0.902 nan 8.290 nan 0.000 0.527 24 S N 0.650 116.379 115.700 0.049 0.000 2.563 24 S HA 0.349 4.819 4.470 0.000 0.000 0.294 24 S C 1.518 176.144 174.600 0.043 0.000 1.279 24 S CA 1.022 59.243 58.200 0.034 0.000 1.069 24 S CB 0.050 63.265 63.200 0.024 0.000 0.828 24 S HN 0.856 nan 8.310 nan 0.000 0.497 25 N N 0.750 119.477 118.700 0.044 0.000 2.878 25 N HA -0.151 4.589 4.740 0.000 0.000 0.247 25 N C -0.682 174.867 175.510 0.065 0.000 1.021 25 N CA 0.956 54.038 53.050 0.053 0.000 0.873 25 N CB -1.635 36.876 38.487 0.039 0.000 1.128 25 N HN 0.348 nan 8.380 nan 0.000 0.571 26 V N 1.310 121.266 119.914 0.071 0.000 2.439 26 V HA 0.234 4.354 4.120 0.000 0.000 0.282 26 V C 0.707 176.874 176.094 0.122 0.000 1.039 26 V CA -0.466 61.881 62.300 0.078 0.000 0.913 26 V CB 1.935 33.798 31.823 0.066 0.000 0.983 26 V HN -0.022 nan 8.190 nan 0.000 0.460 27 K N 3.661 124.136 120.400 0.125 0.000 2.234 27 K HA 0.627 4.947 4.320 0.000 0.000 0.277 27 K C -1.165 175.537 176.600 0.171 0.000 1.038 27 K CA -0.427 55.982 56.287 0.204 0.000 0.888 27 K CB 1.757 34.290 32.500 0.055 0.000 1.091 27 K HN 0.463 nan 8.250 nan 0.000 0.467 28 V N 2.462 122.538 119.914 0.269 0.000 2.407 28 V HA 0.377 4.497 4.120 0.000 0.000 0.291 28 V C -0.301 175.964 176.094 0.284 0.000 1.018 28 V CA -1.060 61.363 62.300 0.204 0.000 0.842 28 V CB 1.495 33.404 31.823 0.143 0.000 0.996 28 V HN 0.854 nan 8.190 nan 0.000 0.426 29 A N 4.792 127.745 122.820 0.221 0.000 2.276 29 A HA 0.672 4.992 4.320 0.000 0.000 0.300 29 A C -0.269 177.411 177.584 0.161 0.000 1.235 29 A CA -0.359 51.825 52.037 0.244 0.000 0.867 29 A CB 0.706 19.849 19.000 0.239 0.000 1.137 29 A HN 0.700 nan 8.150 nan 0.000 0.527 30 V N 5.505 125.502 119.914 0.139 0.000 2.339 30 V HA 0.141 4.261 4.120 0.000 0.000 0.261 30 V C 0.121 176.260 176.094 0.075 0.000 1.058 30 V CA 0.099 62.453 62.300 0.090 0.000 0.897 30 V CB 0.184 32.045 31.823 0.062 0.000 1.052 30 V HN 0.714 nan 8.190 nan 0.000 0.480 31 I N 5.473 126.090 120.570 0.080 0.000 2.291 31 I HA 0.401 4.571 4.170 0.000 0.000 0.292 31 I C 0.243 176.402 176.117 0.071 0.000 1.064 31 I CA 0.539 61.877 61.300 0.064 0.000 1.269 31 I CB 0.375 38.420 38.000 0.076 0.000 1.418 31 I HN 0.672 nan 8.210 nan 0.000 0.485 32 D N 2.623 123.058 120.400 0.057 0.000 3.734 32 D HA 0.051 4.691 4.640 0.000 0.000 0.350 32 D C 0.342 176.681 176.300 0.065 0.000 1.511 32 D CA -0.127 53.930 54.000 0.095 0.000 0.956 32 D CB 1.151 42.037 40.800 0.143 0.000 1.470 32 D HN 0.291 nan 8.370 nan 0.000 0.598 33 S N 0.077 115.834 115.700 0.096 0.000 2.710 33 S HA 0.499 4.970 4.470 0.000 0.000 0.224 33 S C 0.882 175.491 174.600 0.014 0.000 0.948 33 S CA 0.977 59.210 58.200 0.056 0.000 0.949 33 S CB -0.243 63.009 63.200 0.087 0.000 0.778 33 S HN 0.967 nan 8.310 nan 0.000 0.498 34 G N 0.518 109.311 108.800 -0.011 0.000 2.592 34 G HA2 0.010 3.970 3.960 0.000 0.000 0.684 34 G HA3 0.010 3.970 3.960 0.000 0.000 0.684 34 G C -1.127 173.775 174.900 0.002 0.000 1.291 34 G CA -0.596 44.476 45.100 -0.047 0.000 0.891 34 G HN 0.574 nan 8.290 nan 0.000 0.544 35 I N 0.122 120.705 120.570 0.021 0.000 2.569 35 I HA 0.276 4.446 4.170 0.000 0.000 0.290 35 I C -0.907 175.258 176.117 0.081 0.000 1.088 35 I CA -0.807 60.521 61.300 0.047 0.000 1.047 35 I CB 2.166 40.200 38.000 0.056 0.000 1.237 35 I HN 0.551 nan 8.210 nan 0.000 0.421 36 D N 3.950 124.382 120.400 0.053 0.000 2.367 36 D HA 0.023 4.663 4.640 0.000 0.000 0.255 36 D C 1.297 177.636 176.300 0.066 0.000 1.300 36 D CA 0.181 54.221 54.000 0.066 0.000 0.959 36 D CB 0.869 41.702 40.800 0.055 0.000 1.064 36 D HN 0.582 nan 8.370 nan 0.000 0.509 37 S N 1.450 117.195 115.700 0.074 0.000 2.507 37 S HA -0.104 4.366 4.470 0.000 0.000 0.235 37 S C 1.664 176.252 174.600 -0.020 0.000 0.988 37 S CA 0.247 58.446 58.200 -0.001 0.000 0.944 37 S CB 0.064 63.196 63.200 -0.113 0.000 0.762 37 S HN 0.242 nan 8.310 nan 0.000 0.526 38 S N 0.705 116.405 115.700 -0.000 0.000 2.607 38 S HA 0.073 4.543 4.470 0.000 0.000 0.224 38 S C 0.578 175.168 174.600 -0.016 0.000 0.969 38 S CA -0.242 57.945 58.200 -0.022 0.000 0.927 38 S CB -0.460 62.721 63.200 -0.031 0.000 0.772 38 S HN 0.671 nan 8.310 nan 0.000 0.533 39 H N 3.322 122.349 119.070 -0.072 0.000 2.886 39 H HA 0.076 4.632 4.556 0.000 0.000 0.329 39 H C -1.817 173.469 175.328 -0.070 0.000 1.044 39 H CA -1.220 54.773 56.048 -0.092 0.000 1.456 39 H CB 1.308 30.996 29.762 -0.122 0.000 1.464 39 H HN 0.062 nan 8.280 nan 0.000 0.573 40 P HA -0.053 nan 4.420 nan 0.000 0.233 40 P C 0.507 177.907 177.300 0.166 0.000 1.167 40 P CA 0.691 63.831 63.100 0.066 0.000 0.770 40 P CB 0.499 32.200 31.700 0.001 0.000 0.837 41 D N -0.598 120.035 120.400 0.389 0.000 2.388 41 D HA 0.219 4.859 4.640 0.000 0.000 0.221 41 D C 0.101 176.412 176.300 0.018 0.000 1.133 41 D CA 0.108 54.222 54.000 0.190 0.000 0.831 41 D CB -0.134 40.825 40.800 0.265 0.000 0.962 41 D HN 0.126 nan 8.370 nan 0.000 0.502 42 L N 0.220 121.453 121.223 0.017 0.000 2.388 42 L HA 0.476 4.816 4.340 0.000 0.000 0.264 42 L C -0.318 176.526 176.870 -0.042 0.000 0.998 42 L CA -0.998 53.810 54.840 -0.054 0.000 0.817 42 L CB 2.671 44.677 42.059 -0.088 0.000 1.338 42 L HN -0.334 nan 8.230 nan 0.000 0.414 43 K N 1.998 122.358 120.400 -0.066 0.000 2.483 43 K HA 0.562 4.882 4.320 0.000 0.000 0.256 43 K C -1.607 174.922 176.600 -0.117 0.000 0.961 43 K CA -0.486 55.749 56.287 -0.086 0.000 0.873 43 K CB 1.795 34.247 32.500 -0.080 0.000 1.107 43 K HN 0.359 nan 8.250 nan 0.000 0.432 44 V N 3.934 123.762 119.914 -0.144 0.000 2.407 44 V HA 0.267 4.387 4.120 0.000 0.000 0.278 44 V C 0.922 176.857 176.094 -0.264 0.000 1.037 44 V CA -0.211 61.984 62.300 -0.175 0.000 0.900 44 V CB 1.116 32.873 31.823 -0.110 0.000 0.983 44 V HN 0.983 nan 8.190 nan 0.000 0.459 45 A N 3.662 126.257 122.820 -0.376 0.000 2.081 45 A HA 0.662 4.982 4.320 0.000 0.000 0.214 45 A C 1.065 178.449 177.584 -0.332 0.000 1.158 45 A CA 0.974 52.762 52.037 -0.415 0.000 0.724 45 A CB 0.005 18.651 19.000 -0.590 0.000 0.826 45 A HN 1.279 nan 8.150 nan 0.000 0.463 46 G N -3.674 104.958 108.800 -0.278 0.000 2.321 46 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 46 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 46 G C -0.345 174.861 174.900 0.509 0.000 1.287 46 G CA 0.070 45.319 45.100 0.248 0.000 0.846 46 G HN 1.655 nan 8.290 nan 0.000 0.508 47 G N -2.011 107.092 108.800 0.505 0.000 2.359 47 G HA2 0.747 4.707 3.960 0.000 0.000 0.293 47 G HA3 0.747 4.707 3.960 0.000 0.000 0.293 47 G C -0.938 173.650 174.900 -0.520 0.000 1.300 47 G CA 0.964 45.993 45.100 -0.118 0.000 0.888 47 G HN 2.511 nan 8.290 nan 0.000 0.541 48 A N -1.120 121.169 122.820 -0.884 0.000 2.605 48 A HA 0.929 5.249 4.320 0.000 0.000 0.294 48 A C -0.522 176.685 177.584 -0.630 0.000 1.062 48 A CA 0.502 52.076 52.037 -0.771 0.000 0.682 48 A CB 1.386 19.691 19.000 -1.159 0.000 1.278 48 A HN 2.157 nan 8.150 nan 0.000 0.410 49 S N 1.129 116.561 115.700 -0.448 0.000 2.454 49 S HA 0.569 5.040 4.470 0.000 0.000 0.306 49 S C 0.412 174.832 174.600 -0.300 0.000 1.100 49 S CA -0.614 57.369 58.200 -0.361 0.000 1.087 49 S CB 0.445 63.450 63.200 -0.325 0.000 1.019 49 S HN 0.537 nan 8.310 nan 0.000 0.480 50 M N 4.007 123.440 119.600 -0.279 0.000 2.383 50 M HA 0.262 4.742 4.480 0.000 0.000 0.247 50 M C -0.241 175.727 176.300 -0.553 0.000 1.117 50 M CA 0.182 55.319 55.300 -0.272 0.000 0.995 50 M CB -0.258 32.276 32.600 -0.109 0.000 1.480 50 M HN 0.319 nan 8.290 nan 0.000 0.485 51 V N 3.209 122.776 119.914 -0.577 0.000 2.368 51 V HA 0.138 4.258 4.120 0.000 0.000 0.266 51 V C -1.417 174.266 176.094 -0.685 0.000 1.045 51 V CA -0.865 60.890 62.300 -0.907 0.000 0.899 51 V CB 0.951 32.444 31.823 -0.551 0.000 1.006 51 V HN 0.129 nan 8.190 nan 0.000 0.470 52 P HA -0.140 nan 4.420 nan 0.000 0.216 52 P C 1.511 178.665 177.300 -0.244 0.000 1.150 52 P CA 1.525 64.400 63.100 -0.376 0.000 0.837 52 P CB 0.186 31.734 31.700 -0.254 0.000 0.786 53 S N -2.243 113.317 115.700 -0.233 0.000 2.575 53 S HA 0.104 4.574 4.470 0.000 0.000 0.215 53 S C 0.525 175.048 174.600 -0.129 0.000 0.966 53 S CA -0.091 58.030 58.200 -0.132 0.000 0.911 53 S CB -0.537 62.621 63.200 -0.071 0.000 0.780 53 S HN 0.116 nan 8.310 nan 0.000 0.514 54 E N 1.699 121.790 120.200 -0.182 0.000 2.675 54 E HA 0.170 4.520 4.350 0.000 0.000 0.236 54 E C -0.101 176.390 176.600 -0.182 0.000 1.059 54 E CA -0.120 56.190 56.400 -0.150 0.000 0.775 54 E CB 1.249 30.867 29.700 -0.138 0.000 1.356 54 E HN 0.510 nan 8.360 nan 0.000 0.403 55 T N -1.110 113.352 114.554 -0.154 0.000 3.100 55 T HA 0.001 4.351 4.350 0.000 0.000 0.253 55 T C 0.728 175.319 174.700 -0.182 0.000 1.118 55 T CA -0.103 61.897 62.100 -0.167 0.000 1.058 55 T CB 0.010 68.806 68.868 -0.121 0.000 0.953 55 T HN 0.031 nan 8.240 nan 0.000 0.515 56 N N 2.791 121.390 118.700 -0.168 0.000 2.485 56 N HA 0.280 5.020 4.740 0.000 0.000 0.243 56 N C -1.872 173.450 175.510 -0.313 0.000 0.987 56 N CA -2.550 50.384 53.050 -0.192 0.000 0.940 56 N CB 2.044 40.486 38.487 -0.075 0.000 1.122 56 N HN 0.035 nan 8.380 nan 0.000 0.509 57 P HA -0.007 nan 4.420 nan 0.000 0.233 57 P C 0.300 177.266 177.300 -0.556 0.000 1.167 57 P CA 0.694 63.407 63.100 -0.647 0.000 0.770 57 P CB 0.013 31.174 31.700 -0.897 0.000 0.837 58 F N -0.505 119.405 119.950 -0.067 0.000 2.732 58 F HA 0.302 4.829 4.527 0.000 0.000 0.303 58 F C 1.126 176.902 175.800 -0.040 0.000 1.110 58 F CA -0.433 57.535 58.000 -0.052 0.000 1.355 58 F CB -0.563 38.407 39.000 -0.049 0.000 1.081 58 F HN -0.072 nan 8.300 nan 0.000 0.565 59 Q N 1.364 121.192 119.800 0.046 0.000 2.341 59 Q HA 0.269 4.609 4.340 0.000 0.000 0.268 59 Q C -1.457 174.542 176.000 -0.001 0.000 1.013 59 Q CA -0.372 55.447 55.803 0.026 0.000 0.798 59 Q CB 1.190 29.932 28.738 0.006 0.000 1.253 59 Q HN 0.046 nan 8.270 nan 0.000 0.457 60 D N 3.112 123.523 120.400 0.019 0.000 2.472 60 D HA 0.229 4.869 4.640 0.000 0.000 0.234 60 D C -0.366 175.950 176.300 0.027 0.000 1.088 60 D CA -0.257 53.755 54.000 0.020 0.000 0.882 60 D CB 0.616 41.436 40.800 0.035 0.000 1.037 60 D HN 0.568 nan 8.370 nan 0.000 0.520 61 N N 3.002 121.713 118.700 0.019 0.000 2.461 61 N HA -0.082 4.659 4.740 0.000 0.000 0.188 61 N C 0.902 176.435 175.510 0.038 0.000 1.134 61 N CA 0.088 53.151 53.050 0.022 0.000 0.878 61 N CB 0.308 38.801 38.487 0.009 0.000 0.972 61 N HN 0.522 nan 8.380 nan 0.000 0.456 62 N N 0.524 119.257 118.700 0.056 0.000 2.571 62 N HA -0.100 4.640 4.740 0.000 0.000 0.195 62 N C 0.757 176.340 175.510 0.122 0.000 1.040 62 N CA 1.594 54.690 53.050 0.077 0.000 0.890 62 N CB 0.503 39.038 38.487 0.080 0.000 1.233 62 N HN 0.117 nan 8.380 nan 0.000 0.435 63 S N -1.605 114.175 115.700 0.133 0.000 1.538 63 S HA -0.182 4.288 4.470 0.000 0.000 0.249 63 S C 1.162 175.878 174.600 0.192 0.000 0.938 63 S CA 0.772 59.060 58.200 0.148 0.000 1.162 63 S CB -2.301 61.012 63.200 0.188 0.000 1.368 63 S HN 0.595 nan 8.310 nan 0.000 0.522 64 H N 1.897 121.055 119.070 0.146 0.000 2.326 64 H HA 0.082 4.638 4.556 0.000 0.000 0.301 64 H C 2.242 177.635 175.328 0.108 0.000 1.081 64 H CA 2.310 58.461 56.048 0.171 0.000 1.334 64 H CB -0.866 28.971 29.762 0.127 0.000 1.385 64 H HN 0.642 nan 8.280 nan 0.000 0.504 65 G N -0.433 108.486 108.800 0.198 0.000 2.422 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 65 G C 1.745 176.646 174.900 0.002 0.000 1.146 65 G CA 1.227 46.384 45.100 0.095 0.000 0.769 65 G HN 0.422 nan 8.290 nan 0.000 0.547 66 T N -0.463 114.090 114.554 -0.001 0.000 2.821 66 T HA -0.081 4.269 4.350 0.000 0.000 0.267 66 T C 2.012 176.628 174.700 -0.140 0.000 1.046 66 T CA 1.126 63.187 62.100 -0.065 0.000 1.139 66 T CB -0.314 68.526 68.868 -0.047 0.000 0.871 66 T HN 0.392 nan 8.240 nan 0.000 0.454 67 H N 0.834 119.765 119.070 -0.232 0.000 2.326 67 H HA -0.007 4.549 4.556 0.000 0.000 0.301 67 H C 2.282 177.460 175.328 -0.249 0.000 1.081 67 H CA 1.365 57.225 56.048 -0.314 0.000 1.334 67 H CB -0.383 29.086 29.762 -0.488 0.000 1.385 67 H HN 0.133 nan 8.280 nan 0.000 0.504 68 V N 1.521 121.376 119.914 -0.098 0.000 2.282 68 V HA -0.311 3.809 4.120 0.000 0.000 0.249 68 V C 3.068 179.089 176.094 -0.122 0.000 1.057 68 V CA 1.808 64.043 62.300 -0.110 0.000 1.032 68 V CB -1.277 30.469 31.823 -0.128 0.000 0.645 68 V HN 0.581 nan 8.190 nan 0.000 0.447 69 A N 0.408 123.161 122.820 -0.112 0.000 1.908 69 A HA -0.116 4.204 4.320 0.000 0.000 0.218 69 A C 2.410 179.903 177.584 -0.152 0.000 1.181 69 A CA 1.989 53.966 52.037 -0.101 0.000 0.627 69 A CB -1.201 17.752 19.000 -0.078 0.000 0.818 69 A HN 0.558 nan 8.150 nan 0.000 0.445 70 G N -1.500 107.162 108.800 -0.229 0.000 2.443 70 G HA2 -0.084 3.876 3.960 0.000 0.000 0.219 70 G HA3 -0.084 3.876 3.960 0.000 0.000 0.219 70 G C 1.493 176.247 174.900 -0.243 0.000 1.131 70 G CA 1.542 46.488 45.100 -0.257 0.000 0.775 70 G HN 0.437 nan 8.290 nan 0.000 0.547 71 T N 0.795 115.182 114.554 -0.279 0.000 2.821 71 T HA -0.076 4.274 4.350 0.000 0.000 0.267 71 T C 2.594 177.152 174.700 -0.236 0.000 1.046 71 T CA 1.095 63.011 62.100 -0.307 0.000 1.139 71 T CB -0.135 68.510 68.868 -0.373 0.000 0.871 71 T HN 0.081 nan 8.240 nan 0.000 0.454 72 V N 0.979 120.796 119.914 -0.161 0.000 2.295 72 V HA 0.007 4.127 4.120 0.000 0.000 0.246 72 V C 1.991 178.044 176.094 -0.069 0.000 1.049 72 V CA 1.759 64.006 62.300 -0.090 0.000 1.024 72 V CB -0.555 31.242 31.823 -0.043 0.000 0.648 72 V HN 0.564 nan 8.190 nan 0.000 0.447 73 A N -1.487 121.283 122.820 -0.084 0.000 2.504 73 A HA 0.695 5.015 4.320 0.000 0.000 0.263 73 A C 0.561 178.095 177.584 -0.084 0.000 0.885 73 A CA 0.325 52.323 52.037 -0.065 0.000 1.086 73 A CB -0.281 18.694 19.000 -0.042 0.000 1.203 73 A HN 0.530 nan 8.150 nan 0.000 0.496 74 A N 0.556 123.313 122.820 -0.106 0.000 2.561 74 A HA 0.457 4.778 4.320 0.000 0.000 0.234 74 A C 0.445 177.985 177.584 -0.072 0.000 1.055 74 A CA 0.300 52.278 52.037 -0.098 0.000 0.756 74 A CB -0.189 18.752 19.000 -0.099 0.000 0.986 74 A HN 0.642 nan 8.150 nan 0.000 0.505 75 L N 1.543 122.733 121.223 -0.054 0.000 2.467 75 L HA 0.085 4.425 4.340 0.000 0.000 0.270 75 L C 0.813 177.647 176.870 -0.059 0.000 1.205 75 L CA -0.350 54.457 54.840 -0.054 0.000 0.828 75 L CB 0.233 42.272 42.059 -0.033 0.000 1.101 75 L HN 0.820 nan 8.230 nan 0.000 0.479 76 N N 2.336 120.988 118.700 -0.080 0.000 2.437 76 N HA 0.224 4.964 4.740 0.000 0.000 0.243 76 N C -0.972 174.502 175.510 -0.061 0.000 1.041 76 N CA -0.259 52.738 53.050 -0.088 0.000 0.940 76 N CB 0.051 38.456 38.487 -0.137 0.000 1.133 76 N HN 0.733 nan 8.380 nan 0.000 0.506 77 N N -0.302 118.371 118.700 -0.044 0.000 3.517 77 N HA 0.177 4.917 4.740 0.000 0.000 0.329 77 N C -0.770 174.724 175.510 -0.027 0.000 1.569 77 N CA -0.516 52.515 53.050 -0.031 0.000 0.852 77 N CB -0.197 38.279 38.487 -0.019 0.000 1.955 77 N HN 0.087 nan 8.380 nan 0.000 0.555 78 S N -1.175 114.513 115.700 -0.020 0.000 2.573 78 S HA 0.465 4.935 4.470 0.000 0.000 0.244 78 S C 0.428 175.015 174.600 -0.022 0.000 0.984 78 S CA -0.615 57.572 58.200 -0.022 0.000 1.001 78 S CB -1.519 61.670 63.200 -0.018 0.000 0.788 78 S HN 0.619 nan 8.310 nan 0.000 0.456 79 I N -4.473 116.087 120.570 -0.017 0.000 3.074 79 I HA 0.882 5.052 4.170 0.000 0.000 0.310 79 I C 0.729 176.812 176.117 -0.057 0.000 1.153 79 I CA -0.560 60.729 61.300 -0.018 0.000 0.993 79 I CB 1.237 39.264 38.000 0.045 0.000 1.237 79 I HN 0.281 nan 8.210 nan 0.000 0.443 80 G N 2.376 111.060 108.800 -0.193 0.000 2.583 80 G HA2 -0.162 3.799 3.960 0.000 0.000 0.292 80 G HA3 -0.162 3.799 3.960 0.000 0.000 0.292 80 G C 0.046 174.736 174.900 -0.350 0.000 1.203 80 G CA 0.964 45.758 45.100 -0.509 0.000 0.987 80 G HN 1.786 nan 8.290 nan 0.000 0.554 81 V N -2.277 117.534 119.914 -0.171 0.000 3.284 81 V HA 0.915 5.036 4.120 0.000 0.000 0.309 81 V C -0.012 176.048 176.094 -0.057 0.000 1.190 81 V CA -0.317 61.918 62.300 -0.107 0.000 1.038 81 V CB 1.678 33.456 31.823 -0.075 0.000 1.198 81 V HN 1.722 nan 8.190 nan 0.000 0.465 82 L N 1.282 122.475 121.223 -0.049 0.000 2.381 82 L HA 0.907 5.247 4.340 0.000 0.000 0.274 82 L C 0.355 177.204 176.870 -0.036 0.000 0.988 82 L CA 0.233 55.050 54.840 -0.038 0.000 0.824 82 L CB 1.113 43.168 42.059 -0.007 0.000 1.263 82 L HN 1.103 nan 8.230 nan 0.000 0.410 83 G N 2.988 111.756 108.800 -0.053 0.000 2.572 83 G HA2 0.394 4.354 3.960 0.000 0.000 0.261 83 G HA3 0.394 4.354 3.960 0.000 0.000 0.261 83 G C 0.792 175.703 174.900 0.019 0.000 1.197 83 G CA -0.177 44.888 45.100 -0.058 0.000 0.870 83 G HN 0.600 nan 8.290 nan 0.000 0.548 84 V N 1.139 121.052 119.914 -0.001 0.000 2.332 84 V HA -0.035 4.085 4.120 0.000 0.000 0.248 84 V C 2.016 178.223 176.094 0.188 0.000 1.055 84 V CA 2.320 64.671 62.300 0.085 0.000 1.038 84 V CB -0.568 31.262 31.823 0.012 0.000 0.651 84 V HN 0.869 nan 8.190 nan 0.000 0.450 85 A N 0.200 123.068 122.820 0.079 0.000 2.978 85 A HA 0.533 4.853 4.320 0.000 0.000 0.341 85 A C -1.489 176.092 177.584 -0.006 0.000 1.105 85 A CA -0.943 51.134 52.037 0.067 0.000 0.819 85 A CB 0.443 19.477 19.000 0.058 0.000 1.080 85 A HN 0.324 nan 8.150 nan 0.000 0.476 86 P HA -0.038 nan 4.420 nan 0.000 0.233 86 P C 0.851 178.106 177.300 -0.076 0.000 1.167 86 P CA 0.992 64.034 63.100 -0.096 0.000 0.770 86 P CB 0.407 32.005 31.700 -0.170 0.000 0.837 87 S N -0.755 114.910 115.700 -0.058 0.000 2.556 87 S HA 0.325 4.795 4.470 0.000 0.000 0.216 87 S C 1.116 175.710 174.600 -0.009 0.000 0.970 87 S CA -0.343 57.835 58.200 -0.037 0.000 0.912 87 S CB -0.204 62.976 63.200 -0.034 0.000 0.790 87 S HN 0.206 nan 8.310 nan 0.000 0.504 88 A N 1.674 124.495 122.820 0.003 0.000 2.466 88 A HA 0.386 4.706 4.320 0.000 0.000 0.238 88 A C 0.424 178.024 177.584 0.026 0.000 1.074 88 A CA -0.031 52.025 52.037 0.032 0.000 0.774 88 A CB 0.143 19.169 19.000 0.044 0.000 1.015 88 A HN 0.254 nan 8.150 nan 0.000 0.498 89 S N 0.757 116.502 115.700 0.075 0.000 2.416 89 S HA 0.351 4.821 4.470 0.000 0.000 0.287 89 S C -0.350 174.292 174.600 0.069 0.000 1.139 89 S CA -0.239 57.998 58.200 0.061 0.000 1.058 89 S CB -0.003 63.325 63.200 0.212 0.000 0.967 89 S HN 0.565 nan 8.310 nan 0.000 0.495 90 L N 5.434 126.586 121.223 -0.119 0.000 2.275 90 L HA 0.516 4.857 4.340 0.000 0.000 0.288 90 L C -1.514 175.209 176.870 -0.245 0.000 1.046 90 L CA -0.256 54.548 54.840 -0.059 0.000 0.805 90 L CB 0.218 42.240 42.059 -0.061 0.000 1.193 90 L HN 0.513 nan 8.230 nan 0.000 0.426 91 Y N 3.904 124.275 120.300 0.120 0.000 2.341 91 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 91 Y C 0.355 176.301 175.900 0.076 0.000 0.965 91 Y CA -0.828 57.365 58.100 0.156 0.000 1.108 91 Y CB 1.777 40.396 38.460 0.266 0.000 1.180 91 Y HN 0.715 nan 8.280 nan 0.000 0.458 92 A N 3.519 126.427 122.820 0.147 0.000 2.310 92 A HA 0.571 4.891 4.320 0.000 0.000 0.300 92 A C -0.796 176.681 177.584 -0.177 0.000 1.269 92 A CA -0.456 51.585 52.037 0.006 0.000 0.909 92 A CB -0.265 18.740 19.000 0.009 0.000 1.144 92 A HN 0.550 nan 8.150 nan 0.000 0.540 93 V N 4.710 124.539 119.914 -0.140 0.000 2.257 93 V HA 0.197 4.318 4.120 0.000 0.000 0.269 93 V C 0.401 176.394 176.094 -0.168 0.000 1.040 93 V CA -0.529 61.622 62.300 -0.249 0.000 0.813 93 V CB 0.791 32.537 31.823 -0.128 0.000 1.065 93 V HN 0.870 nan 8.190 nan 0.000 0.457 94 K N 3.605 123.865 120.400 -0.234 0.000 2.316 94 K HA 0.356 4.676 4.320 0.000 0.000 0.289 94 K C 0.552 177.081 176.600 -0.119 0.000 1.070 94 K CA -0.089 56.101 56.287 -0.160 0.000 0.928 94 K CB 1.221 33.593 32.500 -0.213 0.000 1.039 94 K HN 0.587 nan 8.250 nan 0.000 0.480 95 V N 2.619 122.522 119.914 -0.017 0.000 3.398 95 V HA 0.316 4.436 4.120 0.000 0.000 0.298 95 V C -0.261 175.961 176.094 0.213 0.000 1.496 95 V CA -0.428 61.926 62.300 0.089 0.000 1.044 95 V CB -0.077 31.818 31.823 0.120 0.000 0.880 95 V HN 0.488 nan 8.190 nan 0.000 0.443 96 L N 1.558 122.854 121.223 0.121 0.000 2.365 96 L HA 0.898 5.238 4.340 0.000 0.000 0.273 96 L C 0.806 177.736 176.870 0.100 0.000 1.000 96 L CA -0.322 54.606 54.840 0.147 0.000 0.819 96 L CB 1.686 43.783 42.059 0.062 0.000 1.284 96 L HN 0.230 nan 8.230 nan 0.000 0.418 97 G N 0.552 109.441 108.800 0.149 0.000 2.543 97 G HA2 0.419 4.379 3.960 0.000 0.000 0.290 97 G HA3 0.419 4.379 3.960 0.000 0.000 0.290 97 G C 0.984 175.914 174.900 0.050 0.000 1.310 97 G CA 0.153 45.298 45.100 0.075 0.000 1.025 97 G HN 0.792 nan 8.290 nan 0.000 0.502 98 A N -0.038 122.801 122.820 0.032 0.000 1.958 98 A HA -0.171 4.149 4.320 0.000 0.000 0.221 98 A C 1.881 179.481 177.584 0.026 0.000 1.178 98 A CA 2.518 54.571 52.037 0.027 0.000 0.642 98 A CB -0.579 18.433 19.000 0.019 0.000 0.816 98 A HN 0.679 nan 8.150 nan 0.000 0.453 99 D N -2.381 118.037 120.400 0.031 0.000 2.349 99 D HA 0.288 4.929 4.640 0.000 0.000 0.224 99 D C 1.137 177.436 176.300 -0.003 0.000 1.029 99 D CA 0.995 55.004 54.000 0.015 0.000 0.879 99 D CB -0.622 40.190 40.800 0.019 0.000 0.906 99 D HN 0.905 nan 8.370 nan 0.000 0.528 100 G N -0.783 108.015 108.800 -0.003 0.000 2.175 100 G HA2 -0.231 3.730 3.960 0.000 0.000 0.244 100 G HA3 -0.231 3.730 3.960 0.000 0.000 0.244 100 G C 0.201 175.075 174.900 -0.045 0.000 0.982 100 G CA 0.335 45.404 45.100 -0.052 0.000 0.641 100 G HN 0.823 nan 8.290 nan 0.000 0.527 101 S N -0.711 114.995 115.700 0.009 0.000 2.566 101 S HA 0.902 5.373 4.470 0.000 0.000 0.298 101 S C 0.021 174.660 174.600 0.066 0.000 1.083 101 S CA 0.704 58.906 58.200 0.003 0.000 0.978 101 S CB 2.130 65.320 63.200 -0.016 0.000 1.073 101 S HN 1.826 nan 8.310 nan 0.000 0.491 102 G N 1.812 110.600 108.800 -0.020 0.000 2.690 102 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 102 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 102 G C -1.568 173.060 174.900 -0.453 0.000 1.399 102 G CA -0.636 44.416 45.100 -0.081 0.000 0.890 102 G HN 0.624 nan 8.290 nan 0.000 0.485 103 Q N -0.103 118.985 119.800 -1.187 0.000 2.394 103 Q HA 0.169 4.509 4.340 0.000 0.000 0.248 103 Q C 0.677 176.466 176.000 -0.353 0.000 0.992 103 Q CA -0.382 54.902 55.803 -0.865 0.000 0.888 103 Q CB 1.006 28.913 28.738 -1.384 0.000 1.257 103 Q HN 0.623 nan 8.270 nan 0.000 0.462 104 Y N 0.895 121.023 120.300 -0.287 0.000 2.151 104 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 104 Y C 2.519 178.386 175.900 -0.055 0.000 1.166 104 Y CA 1.991 60.018 58.100 -0.121 0.000 1.163 104 Y CB -0.593 37.816 38.460 -0.085 0.000 0.974 104 Y HN 0.709 nan 8.280 nan 0.000 0.511 105 S N -1.201 114.551 115.700 0.087 0.000 2.400 105 S HA -0.210 4.260 4.470 0.000 0.000 0.232 105 S C 1.750 176.513 174.600 0.271 0.000 1.025 105 S CA 1.225 59.513 58.200 0.147 0.000 0.993 105 S CB -0.887 62.400 63.200 0.144 0.000 0.808 105 S HN 0.475 nan 8.310 nan 0.000 0.478 106 W N 1.258 122.584 121.300 0.042 0.000 2.381 106 W HA 0.211 4.872 4.660 0.000 0.000 0.301 106 W C 2.065 178.586 176.519 0.003 0.000 1.205 106 W CA -0.771 56.581 57.345 0.013 0.000 1.285 106 W CB -1.412 28.047 29.460 -0.002 0.000 1.133 106 W HN 0.302 nan 8.180 nan 0.000 0.521 107 I N 0.132 120.823 120.570 0.202 0.000 2.179 107 I HA -0.263 3.907 4.170 0.000 0.000 0.242 107 I C 2.376 178.550 176.117 0.095 0.000 1.088 107 I CA 1.377 62.732 61.300 0.092 0.000 1.357 107 I CB -1.054 36.926 38.000 -0.033 0.000 1.051 107 I HN -0.161 nan 8.210 nan 0.000 0.409 108 I N 0.347 120.978 120.570 0.101 0.000 2.226 108 I HA -0.312 3.858 4.170 0.000 0.000 0.245 108 I C 2.091 178.277 176.117 0.116 0.000 1.100 108 I CA 1.183 62.543 61.300 0.100 0.000 1.374 108 I CB -0.496 37.565 38.000 0.102 0.000 1.057 108 I HN 0.278 nan 8.210 nan 0.000 0.413 109 N N 1.090 119.874 118.700 0.140 0.000 2.149 109 N HA -0.131 4.609 4.740 0.000 0.000 0.188 109 N C 1.862 177.465 175.510 0.155 0.000 1.019 109 N CA 1.562 54.695 53.050 0.139 0.000 0.857 109 N CB -0.709 37.859 38.487 0.136 0.000 0.997 109 N HN 0.442 nan 8.380 nan 0.000 0.426 110 G N 0.932 109.812 108.800 0.133 0.000 2.402 110 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 110 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 110 G C 1.664 176.678 174.900 0.191 0.000 1.162 110 G CA 0.301 45.480 45.100 0.132 0.000 0.777 110 G HN 0.263 nan 8.290 nan 0.000 0.539 111 I N 0.635 121.290 120.570 0.141 0.000 2.226 111 I HA -0.135 4.035 4.170 0.000 0.000 0.245 111 I C 2.736 178.927 176.117 0.123 0.000 1.100 111 I CA 1.022 62.396 61.300 0.123 0.000 1.374 111 I CB -0.123 37.928 38.000 0.085 0.000 1.057 111 I HN 0.117 nan 8.210 nan 0.000 0.413 112 E N -0.068 120.204 120.200 0.121 0.000 2.077 112 E HA -0.282 4.069 4.350 0.000 0.000 0.193 112 E C 1.844 178.510 176.600 0.110 0.000 0.989 112 E CA 1.483 57.939 56.400 0.093 0.000 0.800 112 E CB -0.407 29.345 29.700 0.086 0.000 0.746 112 E HN 0.630 nan 8.360 nan 0.000 0.452 113 W N 1.704 123.004 121.300 0.000 0.000 2.338 113 W HA -0.208 4.452 4.660 0.000 0.000 0.304 113 W C 2.458 178.960 176.519 -0.029 0.000 1.212 113 W CA 2.443 59.782 57.345 -0.010 0.000 1.264 113 W CB -0.230 29.227 29.460 -0.006 0.000 1.142 113 W HN 0.065 nan 8.180 nan 0.000 0.512 114 A N 0.359 123.357 122.820 0.296 0.000 1.902 114 A HA -0.207 4.114 4.320 0.000 0.000 0.217 114 A C 1.959 179.478 177.584 -0.109 0.000 1.181 114 A CA 2.083 54.197 52.037 0.127 0.000 0.623 114 A CB -1.040 18.078 19.000 0.197 0.000 0.818 114 A HN 0.403 nan 8.150 nan 0.000 0.443 115 I N -0.259 120.274 120.570 -0.062 0.000 2.179 115 I HA -0.272 3.898 4.170 0.000 0.000 0.242 115 I C 2.905 178.922 176.117 -0.166 0.000 1.088 115 I CA 1.151 62.398 61.300 -0.088 0.000 1.357 115 I CB -0.306 37.670 38.000 -0.041 0.000 1.051 115 I HN 0.343 nan 8.210 nan 0.000 0.409 116 A N 0.237 122.925 122.820 -0.220 0.000 2.015 116 A HA -0.120 4.201 4.320 0.000 0.000 0.219 116 A C 1.775 179.125 177.584 -0.391 0.000 1.163 116 A CA 1.376 53.253 52.037 -0.267 0.000 0.646 116 A CB -0.469 18.375 19.000 -0.260 0.000 0.806 116 A HN 0.460 nan 8.150 nan 0.000 0.448 117 N N 0.495 118.838 118.700 -0.595 0.000 2.251 117 N HA 0.005 4.745 4.740 0.000 0.000 0.217 117 N C -0.669 174.572 175.510 -0.448 0.000 1.124 117 N CA 0.019 52.664 53.050 -0.675 0.000 0.843 117 N CB 0.116 37.791 38.487 -1.353 0.000 1.024 117 N HN 0.363 nan 8.380 nan 0.000 0.501 118 N N 0.838 119.358 118.700 -0.299 0.000 2.758 118 N HA -0.152 4.589 4.740 0.000 0.000 0.248 118 N C -0.428 174.975 175.510 -0.177 0.000 1.076 118 N CA 0.680 53.616 53.050 -0.189 0.000 0.696 118 N CB -1.061 37.338 38.487 -0.145 0.000 0.979 118 N HN 0.308 nan 8.380 nan 0.000 0.550 119 M N 0.631 120.117 119.600 -0.190 0.000 2.239 119 M HA 0.042 4.522 4.480 0.000 0.000 0.348 119 M C 1.535 177.810 176.300 -0.042 0.000 1.239 119 M CA 0.488 55.715 55.300 -0.123 0.000 1.114 119 M CB 0.293 32.857 32.600 -0.060 0.000 1.641 119 M HN 0.028 nan 8.290 nan 0.000 0.453 120 D N 1.489 121.888 120.400 -0.003 0.000 2.249 120 D HA 0.078 4.718 4.640 0.000 0.000 0.205 120 D C 0.095 176.422 176.300 0.044 0.000 0.962 120 D CA 0.958 54.974 54.000 0.025 0.000 0.860 120 D CB 0.674 41.499 40.800 0.042 0.000 0.955 120 D HN 0.297 nan 8.370 nan 0.000 0.505 121 V N 1.231 121.179 119.914 0.056 0.000 2.888 121 V HA 0.380 4.500 4.120 0.000 0.000 0.309 121 V C -0.450 175.691 176.094 0.079 0.000 1.114 121 V CA -0.763 61.577 62.300 0.068 0.000 0.940 121 V CB 3.006 34.874 31.823 0.075 0.000 1.021 121 V HN -0.135 nan 8.190 nan 0.000 0.426 122 I N 3.141 123.758 120.570 0.077 0.000 2.433 122 I HA 0.454 4.624 4.170 0.000 0.000 0.292 122 I C -0.441 175.725 176.117 0.082 0.000 1.001 122 I CA -0.432 60.921 61.300 0.088 0.000 1.119 122 I CB 2.011 40.062 38.000 0.084 0.000 1.289 122 I HN 0.700 nan 8.210 nan 0.000 0.438 123 N N 6.600 125.351 118.700 0.085 0.000 2.392 123 N HA 0.545 5.286 4.740 0.000 0.000 0.283 123 N C -1.236 174.324 175.510 0.083 0.000 1.003 123 N CA -0.448 52.649 53.050 0.078 0.000 0.892 123 N CB 1.229 39.758 38.487 0.069 0.000 1.193 123 N HN 0.497 nan 8.380 nan 0.000 0.487 124 M N 2.416 122.065 119.600 0.081 0.000 2.016 124 M HA 0.213 4.693 4.480 0.000 0.000 0.315 124 M C -0.551 175.804 176.300 0.093 0.000 0.930 124 M CA -0.401 54.949 55.300 0.083 0.000 0.899 124 M CB 1.311 33.953 32.600 0.070 0.000 1.401 124 M HN 0.442 nan 8.290 nan 0.000 0.386 125 S N 4.465 120.244 115.700 0.133 0.000 3.983 125 S HA 0.405 4.875 4.470 0.000 0.000 0.194 125 S C -0.560 174.143 174.600 0.171 0.000 1.464 125 S CA -0.418 57.891 58.200 0.180 0.000 1.021 125 S CB -0.919 62.424 63.200 0.239 0.000 1.424 125 S HN 0.525 nan 8.310 nan 0.000 0.473 126 L N -2.124 119.145 121.223 0.076 0.000 2.838 126 L HA 1.073 5.414 4.340 0.000 0.000 0.266 126 L C -0.366 176.500 176.870 -0.007 0.000 1.040 126 L CA -0.827 54.020 54.840 0.011 0.000 0.906 126 L CB 0.799 42.856 42.059 -0.003 0.000 1.501 126 L HN 0.170 nan 8.230 nan 0.000 0.407 127 G N -1.946 106.832 108.800 -0.035 0.000 2.356 127 G HA2 0.742 4.702 3.960 0.000 0.000 0.294 127 G HA3 0.742 4.702 3.960 0.000 0.000 0.294 127 G C -1.374 173.515 174.900 -0.019 0.000 1.423 127 G CA 0.015 45.099 45.100 -0.026 0.000 0.806 127 G HN 1.374 nan 8.290 nan 0.000 0.527 128 G N -1.175 107.648 108.800 0.037 0.000 2.677 128 G HA2 0.746 4.706 3.960 0.000 0.000 0.291 128 G HA3 0.746 4.706 3.960 0.000 0.000 0.291 128 G C -2.157 172.851 174.900 0.180 0.000 1.435 128 G CA -0.536 44.622 45.100 0.098 0.000 0.826 128 G HN 0.471 nan 8.290 nan 0.000 0.491 129 P HA 0.106 nan 4.420 nan 0.000 0.231 129 P C 0.422 177.882 177.300 0.267 0.000 1.168 129 P CA 0.379 63.587 63.100 0.179 0.000 0.779 129 P CB 0.463 32.219 31.700 0.093 0.000 0.844 130 S N -0.575 115.230 115.700 0.176 0.000 2.532 130 S HA 0.661 5.131 4.470 0.000 0.000 0.301 130 S C 0.528 174.894 174.600 -0.390 0.000 1.083 130 S CA -0.646 57.516 58.200 -0.064 0.000 1.025 130 S CB 2.011 65.153 63.200 -0.098 0.000 1.056 130 S HN 0.118 nan 8.310 nan 0.000 0.494 131 G N 0.798 108.974 108.800 -1.040 0.000 2.568 131 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 131 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 131 G C -0.517 174.275 174.900 -0.180 0.000 1.347 131 G CA -0.547 44.074 45.100 -0.798 0.000 1.039 131 G HN 1.038 nan 8.290 nan 0.000 0.523 132 S N -2.668 113.073 115.700 0.070 0.000 2.556 132 S HA 0.595 5.065 4.470 0.000 0.000 0.271 132 S C 0.917 175.547 174.600 0.050 0.000 1.135 132 S CA 0.361 58.568 58.200 0.011 0.000 0.858 132 S CB 1.465 64.654 63.200 -0.018 0.000 1.114 132 S HN 1.488 nan 8.310 nan 0.000 0.468 133 A N 1.894 124.713 122.820 -0.002 0.000 1.908 133 A HA 0.169 4.489 4.320 0.000 0.000 0.218 133 A C 2.278 179.846 177.584 -0.026 0.000 1.181 133 A CA 2.160 54.185 52.037 -0.019 0.000 0.627 133 A CB -1.545 17.442 19.000 -0.021 0.000 0.818 133 A HN 1.611 nan 8.150 nan 0.000 0.445 134 A N -0.890 121.934 122.820 0.006 0.000 1.969 134 A HA 0.068 4.389 4.320 0.000 0.000 0.218 134 A C 2.106 179.708 177.584 0.030 0.000 1.169 134 A CA 1.581 53.629 52.037 0.018 0.000 0.635 134 A CB -0.487 18.536 19.000 0.039 0.000 0.810 134 A HN 0.637 nan 8.150 nan 0.000 0.445 135 L N -0.033 121.240 121.223 0.084 0.000 2.027 135 L HA -0.065 4.275 4.340 0.000 0.000 0.206 135 L C 2.271 179.094 176.870 -0.078 0.000 1.074 135 L CA 2.543 57.445 54.840 0.103 0.000 0.745 135 L CB -0.549 41.677 42.059 0.278 0.000 0.898 135 L HN 0.419 nan 8.230 nan 0.000 0.433 136 K N -0.625 119.584 120.400 -0.318 0.000 2.063 136 K HA -0.196 4.125 4.320 0.000 0.000 0.208 136 K C 1.971 178.365 176.600 -0.343 0.000 1.048 136 K CA 1.455 57.271 56.287 -0.785 0.000 0.928 136 K CB -0.268 31.722 32.500 -0.850 0.000 0.713 136 K HN 0.462 nan 8.250 nan 0.000 0.442 137 A N 0.824 123.538 122.820 -0.178 0.000 1.933 137 A HA -0.100 4.220 4.320 0.000 0.000 0.218 137 A C 2.266 179.809 177.584 -0.067 0.000 1.175 137 A CA 1.831 53.808 52.037 -0.099 0.000 0.628 137 A CB -0.667 18.300 19.000 -0.055 0.000 0.814 137 A HN 0.494 nan 8.150 nan 0.000 0.444 138 A N -0.042 122.749 122.820 -0.048 0.000 1.873 138 A HA 0.029 4.349 4.320 0.000 0.000 0.215 138 A C 2.340 179.917 177.584 -0.011 0.000 1.186 138 A CA 2.097 54.128 52.037 -0.009 0.000 0.616 138 A CB -1.234 17.780 19.000 0.024 0.000 0.823 138 A HN 1.118 nan 8.150 nan 0.000 0.442 139 V N -1.597 118.300 119.914 -0.029 0.000 2.427 139 V HA -0.192 3.928 4.120 0.000 0.000 0.248 139 V C 1.737 177.819 176.094 -0.021 0.000 1.051 139 V CA 2.402 64.700 62.300 -0.004 0.000 1.048 139 V CB -1.031 30.817 31.823 0.042 0.000 0.666 139 V HN 0.369 nan 8.190 nan 0.000 0.456 140 D N 0.720 121.081 120.400 -0.065 0.000 2.144 140 D HA -0.149 4.491 4.640 0.000 0.000 0.199 140 D C 2.114 178.399 176.300 -0.025 0.000 0.984 140 D CA 1.974 55.945 54.000 -0.048 0.000 0.834 140 D CB -0.271 40.485 40.800 -0.073 0.000 0.955 140 D HN 0.618 nan 8.370 nan 0.000 0.465 141 K N 0.632 121.017 120.400 -0.025 0.000 2.057 141 K HA -0.056 4.264 4.320 0.000 0.000 0.206 141 K C 1.988 178.584 176.600 -0.007 0.000 1.050 141 K CA 1.129 57.407 56.287 -0.015 0.000 0.935 141 K CB 0.000 32.492 32.500 -0.013 0.000 0.715 141 K HN 0.019 nan 8.250 nan 0.000 0.439 142 A N 0.808 123.629 122.820 0.001 0.000 1.902 142 A HA -0.107 4.213 4.320 0.000 0.000 0.217 142 A C 2.230 179.819 177.584 0.009 0.000 1.181 142 A CA 1.640 53.682 52.037 0.008 0.000 0.623 142 A CB -0.645 18.370 19.000 0.024 0.000 0.818 142 A HN 0.175 nan 8.150 nan 0.000 0.443 143 V N -0.140 119.780 119.914 0.011 0.000 2.343 143 V HA -0.233 3.887 4.120 0.000 0.000 0.247 143 V C 3.034 179.132 176.094 0.007 0.000 1.051 143 V CA 1.855 64.162 62.300 0.013 0.000 1.036 143 V CB -1.214 30.620 31.823 0.017 0.000 0.654 143 V HN 0.610 nan 8.190 nan 0.000 0.451 144 A N -0.513 122.307 122.820 0.000 0.000 2.024 144 A HA -0.183 4.137 4.320 0.000 0.000 0.220 144 A C 2.320 179.902 177.584 -0.003 0.000 1.164 144 A CA 2.111 54.147 52.037 -0.002 0.000 0.643 144 A CB -0.469 18.527 19.000 -0.007 0.000 0.806 144 A HN 0.523 nan 8.150 nan 0.000 0.451 145 S N -1.969 113.729 115.700 -0.004 0.000 2.593 145 S HA 0.367 4.837 4.470 0.000 0.000 0.217 145 S C 1.338 175.936 174.600 -0.004 0.000 0.966 145 S CA 0.796 58.991 58.200 -0.008 0.000 0.914 145 S CB 0.235 63.425 63.200 -0.016 0.000 0.776 145 S HN 1.574 nan 8.310 nan 0.000 0.523 146 G N 0.809 109.612 108.800 0.005 0.000 2.163 146 G HA2 -0.212 3.748 3.960 0.000 0.000 0.213 146 G HA3 -0.212 3.748 3.960 0.000 0.000 0.213 146 G C 0.031 174.943 174.900 0.020 0.000 0.991 146 G CA -0.202 44.907 45.100 0.014 0.000 0.653 146 G HN 0.368 nan 8.290 nan 0.000 0.518 147 V N 1.316 121.240 119.914 0.017 0.000 2.583 147 V HA 0.489 4.609 4.120 0.000 0.000 0.287 147 V C 1.139 177.255 176.094 0.037 0.000 1.051 147 V CA -0.656 61.659 62.300 0.025 0.000 1.010 147 V CB 1.792 33.628 31.823 0.022 0.000 0.988 147 V HN 0.215 nan 8.190 nan 0.000 0.478 148 V N 5.808 125.750 119.914 0.046 0.000 2.455 148 V HA 0.206 4.326 4.120 0.000 0.000 0.273 148 V C 0.102 176.229 176.094 0.054 0.000 1.045 148 V CA -0.074 62.257 62.300 0.051 0.000 0.976 148 V CB 1.334 33.193 31.823 0.061 0.000 0.993 148 V HN 0.623 nan 8.190 nan 0.000 0.475 149 V N 6.430 126.376 119.914 0.054 0.000 2.384 149 V HA 0.517 4.637 4.120 0.000 0.000 0.287 149 V C -0.190 175.942 176.094 0.063 0.000 1.020 149 V CA -0.474 61.862 62.300 0.062 0.000 0.850 149 V CB 1.856 33.718 31.823 0.064 0.000 0.987 149 V HN 0.597 nan 8.190 nan 0.000 0.436 150 V N 3.597 123.550 119.914 0.066 0.000 2.604 150 V HA 0.957 5.078 4.120 0.000 0.000 0.305 150 V C 0.090 176.223 176.094 0.065 0.000 1.043 150 V CA -0.428 61.909 62.300 0.062 0.000 0.888 150 V CB 1.787 33.648 31.823 0.064 0.000 0.995 150 V HN 1.034 nan 8.190 nan 0.000 0.429 151 A N 2.810 125.664 122.820 0.058 0.000 2.539 151 A HA 0.945 5.265 4.320 0.000 0.000 0.296 151 A C -0.134 177.479 177.584 0.048 0.000 1.073 151 A CA -0.300 51.771 52.037 0.056 0.000 0.700 151 A CB 1.590 20.620 19.000 0.050 0.000 1.296 151 A HN 1.577 nan 8.150 nan 0.000 0.405 152 A N 0.388 123.242 122.820 0.057 0.000 2.540 152 A HA 0.482 4.802 4.320 0.000 0.000 0.239 152 A C 1.385 178.981 177.584 0.019 0.000 1.061 152 A CA 0.493 52.565 52.037 0.057 0.000 0.758 152 A CB -0.140 18.907 19.000 0.079 0.000 0.991 152 A HN 2.178 nan 8.150 nan 0.000 0.502 153 A N 2.146 124.972 122.820 0.010 0.000 2.014 153 A HA 0.456 4.776 4.320 0.000 0.000 0.218 153 A C 1.472 179.031 177.584 -0.043 0.000 1.163 153 A CA 1.642 53.656 52.037 -0.039 0.000 0.652 153 A CB -0.790 18.175 19.000 -0.057 0.000 0.808 153 A HN 2.838 nan 8.150 nan 0.000 0.449 154 G N -1.730 107.074 108.800 0.007 0.000 2.459 154 G HA2 0.077 4.037 3.960 0.000 0.000 0.685 154 G HA3 0.077 4.037 3.960 0.000 0.000 0.685 154 G C -0.914 174.028 174.900 0.071 0.000 1.303 154 G CA -0.273 44.835 45.100 0.012 0.000 0.907 154 G HN 0.188 nan 8.290 nan 0.000 0.632 155 N N 0.422 119.166 118.700 0.074 0.000 2.535 155 N HA 0.216 4.956 4.740 0.000 0.000 0.294 155 N C 0.755 176.338 175.510 0.121 0.000 1.408 155 N CA -0.288 52.860 53.050 0.163 0.000 0.927 155 N CB 1.102 39.603 38.487 0.024 0.000 1.276 155 N HN 0.531 nan 8.380 nan 0.000 0.505 156 E N 0.011 120.253 120.200 0.071 0.000 2.479 156 E HA 0.147 4.497 4.350 0.000 0.000 0.193 156 E C 1.391 178.023 176.600 0.053 0.000 1.049 156 E CA -0.085 56.342 56.400 0.045 0.000 0.870 156 E CB 0.174 29.881 29.700 0.011 0.000 0.944 156 E HN 0.449 nan 8.360 nan 0.000 0.492 157 G N 1.611 110.450 108.800 0.065 0.000 2.566 157 G HA2 -0.331 3.629 3.960 0.000 0.000 0.280 157 G HA3 -0.331 3.629 3.960 0.000 0.000 0.280 157 G C 0.369 175.297 174.900 0.046 0.000 1.225 157 G CA 0.619 45.750 45.100 0.052 0.000 0.966 157 G HN 0.373 nan 8.290 nan 0.000 0.560 158 T N -3.244 111.360 114.554 0.083 0.000 2.944 158 T HA 0.687 5.037 4.350 0.000 0.000 0.284 158 T C 0.255 175.018 174.700 0.104 0.000 1.010 158 T CA 0.606 62.785 62.100 0.131 0.000 1.025 158 T CB 2.014 71.017 68.868 0.225 0.000 1.079 158 T HN 2.021 nan 8.240 nan 0.000 0.516 159 S N 0.600 116.373 115.700 0.123 0.000 2.605 159 S HA 0.545 5.016 4.470 0.000 0.000 0.142 159 S C 0.773 175.431 174.600 0.097 0.000 1.452 159 S CA 0.359 58.612 58.200 0.088 0.000 1.240 159 S CB -0.919 62.318 63.200 0.062 0.000 1.538 159 S HN 1.894 nan 8.310 nan 0.000 0.394 160 G N 2.767 111.627 108.800 0.098 0.000 2.561 160 G HA2 -0.283 3.678 3.960 0.000 0.000 0.289 160 G HA3 -0.283 3.678 3.960 0.000 0.000 0.289 160 G C 0.742 175.672 174.900 0.051 0.000 1.169 160 G CA 0.396 45.535 45.100 0.064 0.000 0.980 160 G HN 1.140 nan 8.290 nan 0.000 0.550 161 S N 0.902 116.600 115.700 -0.003 0.000 2.577 161 S HA 0.489 4.959 4.470 0.000 0.000 0.219 161 S C 0.794 175.453 174.600 0.098 0.000 0.962 161 S CA 0.719 58.859 58.200 -0.099 0.000 0.921 161 S CB 0.330 63.447 63.200 -0.139 0.000 0.789 161 S HN 0.715 nan 8.310 nan 0.000 0.497 162 S N 1.969 117.765 115.700 0.160 0.000 2.586 162 S HA 0.324 4.794 4.470 0.000 0.000 0.274 162 S C 0.285 174.995 174.600 0.184 0.000 1.281 162 S CA -0.449 57.837 58.200 0.144 0.000 1.035 162 S CB 1.348 64.594 63.200 0.078 0.000 0.962 162 S HN 0.355 nan 8.310 nan 0.000 0.512 163 S N 1.275 117.021 115.700 0.078 0.000 2.549 163 S HA 0.212 4.682 4.470 0.000 0.000 0.283 163 S C 0.974 175.520 174.600 -0.090 0.000 1.320 163 S CA -0.140 58.009 58.200 -0.085 0.000 1.058 163 S CB 0.194 63.329 63.200 -0.108 0.000 0.882 163 S HN 0.858 nan 8.310 nan 0.000 0.498 164 T N 1.338 115.804 114.554 -0.147 0.000 3.200 164 T HA 0.279 4.629 4.350 0.000 0.000 0.284 164 T C 0.015 174.633 174.700 -0.137 0.000 1.009 164 T CA -0.377 61.662 62.100 -0.102 0.000 0.907 164 T CB -0.278 68.554 68.868 -0.061 0.000 1.120 164 T HN 0.335 nan 8.240 nan 0.000 0.534 165 V N 2.270 122.063 119.914 -0.201 0.000 2.585 165 V HA 0.557 4.677 4.120 0.000 0.000 0.296 165 V C 1.354 177.280 176.094 -0.279 0.000 1.035 165 V CA -0.016 62.149 62.300 -0.224 0.000 1.084 165 V CB 0.583 32.251 31.823 -0.258 0.000 0.953 165 V HN 0.642 nan 8.190 nan 0.000 0.483 166 G N 3.243 111.907 108.800 -0.228 0.000 2.557 166 G HA2 0.519 4.480 3.960 0.000 0.000 0.302 166 G HA3 0.519 4.480 3.960 0.000 0.000 0.302 166 G C -1.292 173.378 174.900 -0.383 0.000 1.311 166 G CA -0.524 44.433 45.100 -0.238 0.000 1.030 166 G HN 0.520 nan 8.290 nan 0.000 0.509 167 Y N -0.184 120.023 120.300 -0.156 0.000 2.387 167 Y HA 0.351 4.901 4.550 0.000 0.000 0.330 167 Y C -1.108 174.721 175.900 -0.118 0.000 1.133 167 Y CA -1.910 56.048 58.100 -0.237 0.000 1.152 167 Y CB 2.454 40.764 38.460 -0.250 0.000 1.215 167 Y HN 0.313 nan 8.280 nan 0.000 0.466 168 P HA 0.030 nan 4.420 nan 0.000 0.249 168 P C 1.205 178.521 177.300 0.027 0.000 1.229 168 P CA 0.740 63.936 63.100 0.159 0.000 0.788 168 P CB 0.252 32.131 31.700 0.299 0.000 1.072 169 G N 1.594 110.357 108.800 -0.063 0.000 2.469 169 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 169 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 169 G C 1.660 176.460 174.900 -0.167 0.000 1.136 169 G CA 0.639 45.690 45.100 -0.082 0.000 0.759 169 G HN 0.309 nan 8.290 nan 0.000 0.562 170 K N -0.761 119.394 120.400 -0.408 0.000 2.362 170 K HA -0.000 4.320 4.320 0.000 0.000 0.200 170 K C -0.082 176.349 176.600 -0.282 0.000 1.046 170 K CA -0.185 55.804 56.287 -0.497 0.000 0.952 170 K CB -0.121 31.756 32.500 -1.038 0.000 0.753 170 K HN 0.312 nan 8.250 nan 0.000 0.466 171 Y N 1.070 121.359 120.300 -0.018 0.000 2.511 171 Y HA 0.059 4.609 4.550 0.000 0.000 0.332 171 Y C -1.585 174.327 175.900 0.021 0.000 1.177 171 Y CA -2.428 55.707 58.100 0.058 0.000 1.422 171 Y CB 0.375 38.899 38.460 0.107 0.000 1.271 171 Y HN 0.051 nan 8.280 nan 0.000 0.550 172 P HA -0.205 nan 4.420 nan 0.000 0.217 172 P C 1.408 178.762 177.300 0.090 0.000 1.148 172 P CA 2.254 65.415 63.100 0.102 0.000 0.828 172 P CB 0.175 31.927 31.700 0.086 0.000 0.783 173 S N -2.112 113.652 115.700 0.107 0.000 2.481 173 S HA -0.002 4.468 4.470 0.000 0.000 0.231 173 S C 0.808 175.453 174.600 0.076 0.000 0.996 173 S CA 0.287 58.529 58.200 0.070 0.000 0.942 173 S CB -0.937 62.289 63.200 0.044 0.000 0.768 173 S HN -0.116 nan 8.310 nan 0.000 0.520 174 V N 2.085 122.063 119.914 0.106 0.000 2.472 174 V HA 0.422 4.542 4.120 0.000 0.000 0.290 174 V C -0.010 176.119 176.094 0.059 0.000 1.037 174 V CA -0.963 61.393 62.300 0.092 0.000 0.908 174 V CB 1.480 33.383 31.823 0.133 0.000 0.985 174 V HN 0.375 nan 8.190 nan 0.000 0.454 175 I N 4.169 124.768 120.570 0.048 0.000 2.363 175 I HA 0.383 4.553 4.170 0.000 0.000 0.292 175 I C 0.736 176.869 176.117 0.026 0.000 1.075 175 I CA 0.234 61.554 61.300 0.034 0.000 1.333 175 I CB 0.904 38.927 38.000 0.037 0.000 1.415 175 I HN 0.711 nan 8.210 nan 0.000 0.502 176 A N 7.178 130.001 122.820 0.004 0.000 2.289 176 A HA 0.636 4.956 4.320 0.000 0.000 0.298 176 A C -0.359 177.221 177.584 -0.007 0.000 1.208 176 A CA -0.394 51.634 52.037 -0.014 0.000 0.845 176 A CB 0.593 19.557 19.000 -0.060 0.000 1.125 176 A HN 0.477 nan 8.150 nan 0.000 0.517 177 V N 3.094 123.014 119.914 0.010 0.000 2.409 177 V HA 0.623 4.743 4.120 0.000 0.000 0.291 177 V C 0.953 177.061 176.094 0.022 0.000 1.020 177 V CA -0.078 62.237 62.300 0.025 0.000 0.848 177 V CB 1.347 33.203 31.823 0.054 0.000 0.990 177 V HN 1.113 nan 8.190 nan 0.000 0.430 178 G N 2.886 111.688 108.800 0.003 0.000 2.535 178 G HA2 0.720 4.680 3.960 0.000 0.000 0.303 178 G HA3 0.720 4.680 3.960 0.000 0.000 0.303 178 G C -0.525 174.381 174.900 0.010 0.000 1.237 178 G CA -0.264 44.830 45.100 -0.011 0.000 0.986 178 G HN 1.076 nan 8.290 nan 0.000 0.494 179 A N -0.660 122.151 122.820 -0.016 0.000 2.331 179 A HA 0.728 5.048 4.320 0.000 0.000 0.320 179 A C -0.067 177.475 177.584 -0.071 0.000 1.138 179 A CA -0.441 51.598 52.037 0.003 0.000 0.790 179 A CB 1.315 20.380 19.000 0.108 0.000 1.206 179 A HN 1.799 nan 8.150 nan 0.000 0.470 180 V N 0.130 120.042 119.914 -0.003 0.000 3.113 180 V HA 0.849 4.969 4.120 0.000 0.000 0.316 180 V C -0.315 175.822 176.094 0.072 0.000 1.125 180 V CA -0.705 61.609 62.300 0.023 0.000 1.026 180 V CB 1.712 33.593 31.823 0.095 0.000 1.080 180 V HN 0.938 nan 8.190 nan 0.000 0.444 181 D N 0.644 121.087 120.400 0.072 0.000 2.539 181 D HA 0.307 4.947 4.640 0.000 0.000 0.280 181 D C 1.302 177.664 176.300 0.103 0.000 1.208 181 D CA 0.159 54.222 54.000 0.105 0.000 1.088 181 D CB 0.613 41.432 40.800 0.031 0.000 1.149 181 D HN 0.756 nan 8.370 nan 0.000 0.596 182 S N -1.528 114.131 115.700 -0.069 0.000 2.515 182 S HA -0.110 4.360 4.470 0.000 0.000 0.231 182 S C 1.473 176.038 174.600 -0.059 0.000 0.987 182 S CA 0.730 58.827 58.200 -0.172 0.000 0.936 182 S CB -0.876 61.912 63.200 -0.687 0.000 0.766 182 S HN 0.542 nan 8.310 nan 0.000 0.528 183 S N 1.116 116.795 115.700 -0.035 0.000 2.577 183 S HA 0.235 4.705 4.470 0.000 0.000 0.219 183 S C 0.446 175.058 174.600 0.019 0.000 0.962 183 S CA -0.180 58.013 58.200 -0.012 0.000 0.921 183 S CB -0.561 62.627 63.200 -0.020 0.000 0.789 183 S HN 0.388 nan 8.310 nan 0.000 0.497 184 N N 0.907 119.637 118.700 0.051 0.000 2.800 184 N HA -0.124 4.616 4.740 0.000 0.000 0.250 184 N C -0.882 174.713 175.510 0.142 0.000 1.078 184 N CA 0.974 54.073 53.050 0.082 0.000 0.804 184 N CB -1.231 37.281 38.487 0.041 0.000 1.135 184 N HN 0.554 nan 8.380 nan 0.000 0.565 185 Q N 0.687 120.557 119.800 0.116 0.000 2.261 185 Q HA 0.168 4.508 4.340 0.000 0.000 0.252 185 Q C 0.757 176.826 176.000 0.114 0.000 0.915 185 Q CA -0.264 55.633 55.803 0.157 0.000 0.915 185 Q CB 1.256 30.030 28.738 0.060 0.000 1.204 185 Q HN 0.275 nan 8.270 nan 0.000 0.421 186 R N 1.199 121.751 120.500 0.087 0.000 2.538 186 R HA 0.179 4.519 4.340 0.000 0.000 0.282 186 R C -0.458 175.703 176.300 -0.232 0.000 1.009 186 R CA 0.004 55.965 56.100 -0.231 0.000 1.063 186 R CB 0.412 30.347 30.300 -0.608 0.000 0.945 186 R HN 0.652 nan 8.270 nan 0.000 0.414 187 A N 3.256 125.866 122.820 -0.350 0.000 2.498 187 A HA 0.047 4.367 4.320 0.000 0.000 0.239 187 A C 1.369 178.607 177.584 -0.578 0.000 1.068 187 A CA 0.354 52.049 52.037 -0.570 0.000 0.766 187 A CB 0.414 18.705 19.000 -1.182 0.000 1.003 187 A HN 1.017 nan 8.150 nan 0.000 0.497 188 S N 1.712 117.178 115.700 -0.389 0.000 2.419 188 S HA -0.190 4.280 4.470 0.000 0.000 0.233 188 S C 1.313 175.820 174.600 -0.154 0.000 1.016 188 S CA 1.693 59.774 58.200 -0.198 0.000 0.974 188 S CB -0.759 62.404 63.200 -0.062 0.000 0.786 188 S HN 1.134 nan 8.310 nan 0.000 0.492 189 F N 1.920 121.867 119.950 -0.006 0.000 2.661 189 F HA 0.430 4.957 4.527 0.000 0.000 0.298 189 F C 1.030 176.818 175.800 -0.020 0.000 1.137 189 F CA -0.380 57.615 58.000 -0.009 0.000 1.454 189 F CB -1.132 37.864 39.000 -0.007 0.000 1.103 189 F HN 0.116 nan 8.300 nan 0.000 0.577 190 S N 1.416 116.938 115.700 -0.297 0.000 2.525 190 S HA 0.135 4.605 4.470 0.000 0.000 0.285 190 S C 0.557 175.125 174.600 -0.054 0.000 1.283 190 S CA -0.436 57.700 58.200 -0.108 0.000 1.072 190 S CB -0.111 62.929 63.200 -0.267 0.000 0.867 190 S HN 0.385 nan 8.310 nan 0.000 0.492 191 S N 2.740 118.431 115.700 -0.015 0.000 2.566 191 S HA 0.297 4.768 4.470 0.000 0.000 0.280 191 S C 0.107 174.596 174.600 -0.184 0.000 1.343 191 S CA -0.155 57.996 58.200 -0.082 0.000 1.036 191 S CB 0.532 63.684 63.200 -0.081 0.000 0.866 191 S HN 0.867 nan 8.310 nan 0.000 0.526 192 V N -1.154 118.589 119.914 -0.284 0.000 3.102 192 V HA 1.095 5.215 4.120 0.000 0.000 0.312 192 V C 0.078 175.691 176.094 -0.801 0.000 1.135 192 V CA -0.127 61.830 62.300 -0.571 0.000 1.022 192 V CB 1.306 32.743 31.823 -0.642 0.000 1.056 192 V HN 1.309 nan 8.190 nan 0.000 0.436 193 G N 1.473 109.515 108.800 -1.264 0.000 2.333 193 G HA2 0.306 4.266 3.960 0.000 0.000 0.330 193 G HA3 0.306 4.266 3.960 0.000 0.000 0.330 193 G C -2.778 171.813 174.900 -0.515 0.000 1.465 193 G CA 0.042 44.569 45.100 -0.954 0.000 0.996 193 G HN 0.643 nan 8.290 nan 0.000 0.655 194 P HA 0.026 nan 4.420 nan 0.000 0.226 194 P C 0.971 178.213 177.300 -0.097 0.000 1.153 194 P CA 1.173 64.226 63.100 -0.079 0.000 0.777 194 P CB 0.230 31.935 31.700 0.008 0.000 0.794 195 E N -0.643 119.472 120.200 -0.141 0.000 2.435 195 E HA 0.011 4.361 4.350 0.000 0.000 0.195 195 E C 0.674 177.201 176.600 -0.122 0.000 1.029 195 E CA -0.111 56.217 56.400 -0.121 0.000 0.865 195 E CB -0.595 29.012 29.700 -0.155 0.000 0.833 195 E HN 0.139 nan 8.360 nan 0.000 0.510 196 L N 1.241 122.369 121.223 -0.159 0.000 2.462 196 L HA 0.046 4.386 4.340 0.000 0.000 0.272 196 L C 0.588 177.418 176.870 -0.066 0.000 1.166 196 L CA 0.557 55.318 54.840 -0.130 0.000 0.880 196 L CB 0.854 42.801 42.059 -0.188 0.000 1.142 196 L HN -0.140 nan 8.230 nan 0.000 0.473 197 D N 3.049 123.429 120.400 -0.033 0.000 2.652 197 D HA 0.125 4.765 4.640 0.000 0.000 0.261 197 D C 0.038 176.351 176.300 0.022 0.000 1.024 197 D CA 1.321 55.320 54.000 -0.001 0.000 0.958 197 D CB 0.564 41.367 40.800 0.005 0.000 1.113 197 D HN 0.351 nan 8.370 nan 0.000 0.471 198 V N -2.205 117.725 119.914 0.026 0.000 3.182 198 V HA 0.664 4.785 4.120 0.000 0.000 0.308 198 V C -0.660 175.460 176.094 0.044 0.000 1.240 198 V CA -1.043 61.286 62.300 0.047 0.000 1.063 198 V CB 2.112 33.966 31.823 0.051 0.000 1.076 198 V HN -0.094 nan 8.190 nan 0.000 0.446 199 M N 1.366 121.003 119.600 0.061 0.000 2.664 199 M HA 0.965 5.445 4.480 0.000 0.000 0.314 199 M C -0.140 176.182 176.300 0.036 0.000 1.200 199 M CA -0.395 54.936 55.300 0.052 0.000 0.916 199 M CB 1.710 34.367 32.600 0.095 0.000 1.717 199 M HN 1.340 nan 8.290 nan 0.000 0.470 200 A N 1.603 124.429 122.820 0.009 0.000 2.602 200 A HA 0.893 5.214 4.320 0.000 0.000 0.290 200 A C -2.896 174.609 177.584 -0.131 0.000 1.114 200 A CA -1.411 50.584 52.037 -0.070 0.000 0.683 200 A CB 1.237 20.215 19.000 -0.036 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.322 nan 4.420 nan 0.000 0.267 201 P C 0.580 177.816 177.300 -0.108 0.000 1.205 201 P CA 0.851 63.802 63.100 -0.247 0.000 0.765 201 P CB 0.818 32.186 31.700 -0.554 0.000 0.828 202 G N 1.814 110.677 108.800 0.105 0.000 4.596 202 G HA2 0.261 4.221 3.960 0.000 0.000 0.276 202 G HA3 0.261 4.221 3.960 0.000 0.000 0.276 202 G C -0.682 174.411 174.900 0.321 0.000 1.013 202 G CA 0.051 45.285 45.100 0.223 0.000 0.778 202 G HN 0.384 nan 8.290 nan 0.000 0.389 203 V N 0.793 120.892 119.914 0.308 0.000 2.448 203 V HA 0.618 4.739 4.120 0.000 0.000 0.295 203 V C 0.911 177.219 176.094 0.356 0.000 1.025 203 V CA -0.079 62.413 62.300 0.320 0.000 0.859 203 V CB 1.355 33.319 31.823 0.235 0.000 0.988 203 V HN 0.535 nan 8.190 nan 0.000 0.431 204 S N 4.702 120.578 115.700 0.292 0.000 3.628 204 S HA -0.138 4.333 4.470 0.000 0.000 0.373 204 S C -0.157 174.657 174.600 0.357 0.000 0.968 204 S CA -0.014 58.359 58.200 0.289 0.000 1.215 204 S CB -0.978 62.366 63.200 0.240 0.000 0.912 204 S HN 0.482 nan 8.310 nan 0.000 0.495 205 I N 3.168 123.928 120.570 0.316 0.000 2.301 205 I HA 0.293 4.463 4.170 0.000 0.000 0.292 205 I C 0.899 177.190 176.117 0.289 0.000 1.046 205 I CA -0.132 61.325 61.300 0.262 0.000 1.282 205 I CB 1.069 39.245 38.000 0.294 0.000 1.409 205 I HN 0.440 nan 8.210 nan 0.000 0.484 206 Q N 4.070 123.977 119.800 0.179 0.000 2.304 206 Q HA 0.395 4.735 4.340 0.000 0.000 0.260 206 Q C 0.013 175.980 176.000 -0.054 0.000 0.965 206 Q CA 0.162 56.041 55.803 0.128 0.000 0.898 206 Q CB 2.115 30.909 28.738 0.093 0.000 1.196 206 Q HN 0.728 nan 8.270 nan 0.000 0.402 207 S N 0.454 116.034 115.700 -0.200 0.000 2.727 207 S HA 0.457 4.928 4.470 0.000 0.000 0.278 207 S C -1.084 173.349 174.600 -0.278 0.000 1.186 207 S CA -0.492 57.435 58.200 -0.456 0.000 0.836 207 S CB 0.969 63.495 63.200 -1.124 0.000 1.186 207 S HN 0.627 nan 8.310 nan 0.000 0.499 208 T N 1.354 115.684 114.554 -0.374 0.000 2.919 208 T HA 0.624 4.974 4.350 0.000 0.000 0.302 208 T C -0.188 174.292 174.700 -0.367 0.000 1.031 208 T CA -0.313 61.484 62.100 -0.504 0.000 1.127 208 T CB -0.078 68.300 68.868 -0.817 0.000 0.952 208 T HN 0.471 nan 8.240 nan 0.000 0.540 209 L N 2.750 123.823 121.223 -0.250 0.000 2.350 209 L HA 0.533 4.873 4.340 0.000 0.000 0.260 209 L C -2.494 174.379 176.870 0.004 0.000 1.015 209 L CA -3.113 51.664 54.840 -0.105 0.000 0.821 209 L CB 2.587 44.602 42.059 -0.073 0.000 1.370 209 L HN 0.412 nan 8.230 nan 0.000 0.416 210 P HA 0.096 nan 4.420 nan 0.000 0.268 210 P C 0.367 177.657 177.300 -0.016 0.000 1.208 210 P CA 0.442 63.560 63.100 0.030 0.000 0.777 210 P CB 0.521 32.237 31.700 0.027 0.000 0.875 211 G N 1.930 110.701 108.800 -0.049 0.000 2.225 211 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 211 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 211 G C 0.422 175.212 174.900 -0.183 0.000 1.060 211 G CA 0.216 45.261 45.100 -0.092 0.000 0.833 211 G HN 0.788 nan 8.290 nan 0.000 0.498 212 N N -1.640 116.837 118.700 -0.372 0.000 2.738 212 N HA -0.174 4.566 4.740 0.000 0.000 0.249 212 N C 0.404 175.646 175.510 -0.446 0.000 1.047 212 N CA 1.912 54.544 53.050 -0.698 0.000 0.707 212 N CB -0.425 37.808 38.487 -0.424 0.000 0.937 212 N HN 0.774 nan 8.380 nan 0.000 0.545 213 K N 0.291 120.482 120.400 -0.349 0.000 2.331 213 K HA 0.607 4.927 4.320 0.000 0.000 0.238 213 K C -0.535 175.765 176.600 -0.500 0.000 1.058 213 K CA -0.341 55.804 56.287 -0.236 0.000 0.871 213 K CB 0.857 33.318 32.500 -0.066 0.000 1.292 213 K HN 0.165 nan 8.250 nan 0.000 0.470 214 Y N -1.675 118.676 120.300 0.085 0.000 2.588 214 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 214 Y C 0.333 176.259 175.900 0.044 0.000 1.065 214 Y CA -0.831 57.294 58.100 0.042 0.000 1.038 214 Y CB 2.892 41.371 38.460 0.032 0.000 1.297 214 Y HN 0.729 nan 8.280 nan 0.000 0.467 215 G N -0.132 108.784 108.800 0.193 0.000 2.547 215 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 215 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 215 G C -2.059 172.992 174.900 0.251 0.000 1.471 215 G CA -0.526 44.691 45.100 0.196 0.000 0.798 215 G HN 0.765 nan 8.290 nan 0.000 0.504 216 A N 0.348 123.337 122.820 0.281 0.000 2.269 216 A HA 0.739 5.059 4.320 0.000 0.000 0.302 216 A C -1.106 176.727 177.584 0.414 0.000 1.266 216 A CA -0.303 51.925 52.037 0.319 0.000 0.894 216 A CB 0.175 19.317 19.000 0.236 0.000 1.147 216 A HN 0.574 nan 8.150 nan 0.000 0.537 217 Y N 1.247 121.550 120.300 0.006 0.000 2.587 217 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 217 Y C 0.339 176.214 175.900 -0.041 0.000 1.065 217 Y CA -1.930 56.056 58.100 -0.189 0.000 1.126 217 Y CB 1.869 39.924 38.460 -0.676 0.000 1.279 217 Y HN 0.670 nan 8.280 nan 0.000 0.489 218 N N 0.036 118.767 118.700 0.052 0.000 2.240 218 N HA 0.708 5.448 4.740 0.000 0.000 0.302 218 N C -0.707 174.747 175.510 -0.093 0.000 1.106 218 N CA -0.481 52.604 53.050 0.059 0.000 0.778 218 N CB 2.530 41.029 38.487 0.019 0.000 1.431 218 N HN 0.819 nan 8.380 nan 0.000 0.479 219 G N -0.882 107.927 108.800 0.015 0.000 2.337 219 G HA2 -0.054 3.906 3.960 0.000 0.000 0.310 219 G HA3 -0.054 3.906 3.960 0.000 0.000 0.310 219 G C 0.483 175.529 174.900 0.243 0.000 1.534 219 G CA -0.101 44.930 45.100 -0.114 0.000 0.982 219 G HN 0.449 nan 8.290 nan 0.000 0.672 220 T N -1.581 113.139 114.554 0.277 0.000 2.929 220 T HA -0.039 4.311 4.350 0.000 0.000 0.271 220 T C 2.359 177.155 174.700 0.160 0.000 1.085 220 T CA 2.267 64.499 62.100 0.221 0.000 1.125 220 T CB -0.131 68.838 68.868 0.169 0.000 0.874 220 T HN 0.584 nan 8.240 nan 0.000 0.494 221 S N 1.274 117.065 115.700 0.150 0.000 2.400 221 S HA -0.030 4.441 4.470 0.000 0.000 0.232 221 S C 1.799 176.476 174.600 0.129 0.000 1.025 221 S CA 1.428 59.729 58.200 0.169 0.000 0.993 221 S CB -0.410 62.965 63.200 0.292 0.000 0.808 221 S HN 0.385 nan 8.310 nan 0.000 0.478 222 M N 0.634 120.331 119.600 0.161 0.000 2.334 222 M HA 0.237 4.717 4.480 0.000 0.000 0.266 222 M C 2.117 178.590 176.300 0.288 0.000 1.082 222 M CA 0.757 56.183 55.300 0.209 0.000 1.141 222 M CB -0.684 32.065 32.600 0.249 0.000 1.380 222 M HN 0.290 nan 8.290 nan 0.000 0.440 223 A N -1.239 121.726 122.820 0.242 0.000 1.872 223 A HA -0.103 4.217 4.320 0.000 0.000 0.214 223 A C 2.331 180.048 177.584 0.222 0.000 1.187 223 A CA 1.830 54.004 52.037 0.229 0.000 0.614 223 A CB -1.141 17.938 19.000 0.131 0.000 0.826 223 A HN 0.411 nan 8.150 nan 0.000 0.442 224 S N 0.179 115.972 115.700 0.154 0.000 2.368 224 S HA -0.125 4.345 4.470 0.000 0.000 0.226 224 S C -0.132 174.530 174.600 0.104 0.000 1.044 224 S CA 1.931 60.200 58.200 0.115 0.000 1.062 224 S CB -0.851 62.406 63.200 0.096 0.000 0.931 224 S HN 0.498 nan 8.310 nan 0.000 0.440 225 P HA -0.045 nan 4.420 nan 0.000 0.226 225 P C 0.497 177.780 177.300 -0.029 0.000 1.153 225 P CA 1.228 64.330 63.100 0.004 0.000 0.777 225 P CB -0.302 31.363 31.700 -0.060 0.000 0.794 226 H N -0.452 118.626 119.070 0.014 0.000 2.353 226 H HA -0.068 4.488 4.556 0.000 0.000 0.300 226 H C 1.983 177.321 175.328 0.016 0.000 1.090 226 H CA 1.409 57.460 56.048 0.004 0.000 1.327 226 H CB -0.779 28.980 29.762 -0.005 0.000 1.383 226 H HN -0.094 nan 8.280 nan 0.000 0.508 227 V N 0.291 120.295 119.914 0.150 0.000 2.488 227 V HA -0.164 3.956 4.120 0.000 0.000 0.246 227 V C 2.507 178.645 176.094 0.073 0.000 1.046 227 V CA 1.370 63.728 62.300 0.096 0.000 1.053 227 V CB -0.835 31.039 31.823 0.084 0.000 0.679 227 V HN 0.553 nan 8.190 nan 0.000 0.458 228 A N 0.835 123.694 122.820 0.066 0.000 1.902 228 A HA -0.074 4.246 4.320 0.000 0.000 0.217 228 A C 2.424 180.039 177.584 0.052 0.000 1.181 228 A CA 1.914 53.986 52.037 0.058 0.000 0.623 228 A CB -1.242 17.790 19.000 0.054 0.000 0.818 228 A HN 0.506 nan 8.150 nan 0.000 0.443 229 G N -0.484 108.338 108.800 0.036 0.000 2.418 229 G HA2 -0.014 3.947 3.960 0.000 0.000 0.217 229 G HA3 -0.014 3.947 3.960 0.000 0.000 0.217 229 G C 1.733 176.664 174.900 0.052 0.000 1.158 229 G CA 1.498 46.617 45.100 0.032 0.000 0.771 229 G HN 0.800 nan 8.290 nan 0.000 0.545 230 A N 1.211 124.066 122.820 0.058 0.000 1.902 230 A HA 0.267 4.587 4.320 0.000 0.000 0.217 230 A C 2.834 180.454 177.584 0.060 0.000 1.181 230 A CA 2.228 54.299 52.037 0.057 0.000 0.623 230 A CB -0.823 18.211 19.000 0.057 0.000 0.818 230 A HN 0.813 nan 8.150 nan 0.000 0.443 231 A N -0.081 122.778 122.820 0.065 0.000 1.908 231 A HA 0.101 4.422 4.320 0.000 0.000 0.218 231 A C 2.495 180.121 177.584 0.070 0.000 1.181 231 A CA 2.235 54.316 52.037 0.074 0.000 0.627 231 A CB -0.995 18.048 19.000 0.072 0.000 0.818 231 A HN 1.077 nan 8.150 nan 0.000 0.445 232 A N -0.352 122.506 122.820 0.063 0.000 1.898 232 A HA -0.011 4.309 4.320 0.000 0.000 0.216 232 A C 2.173 179.787 177.584 0.050 0.000 1.181 232 A CA 1.424 53.496 52.037 0.059 0.000 0.620 232 A CB -0.575 18.463 19.000 0.062 0.000 0.819 232 A HN 0.475 nan 8.150 nan 0.000 0.442 233 L N -0.623 120.634 121.223 0.057 0.000 2.017 233 L HA -0.209 4.132 4.340 0.000 0.000 0.208 233 L C 2.504 179.367 176.870 -0.012 0.000 1.073 233 L CA 1.450 56.323 54.840 0.054 0.000 0.745 233 L CB -0.584 41.515 42.059 0.066 0.000 0.894 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 I N -0.309 120.265 120.570 0.007 0.000 2.163 234 I HA -0.342 3.828 4.170 0.000 0.000 0.243 234 I C 2.422 178.488 176.117 -0.085 0.000 1.085 234 I CA 1.478 62.773 61.300 -0.009 0.000 1.347 234 I CB -0.252 37.819 38.000 0.117 0.000 1.044 234 I HN 0.217 nan 8.210 nan 0.000 0.408 235 L N 0.208 121.422 121.223 -0.015 0.000 2.141 235 L HA -0.168 4.173 4.340 0.000 0.000 0.209 235 L C 2.761 179.571 176.870 -0.099 0.000 1.094 235 L CA 1.478 56.304 54.840 -0.024 0.000 0.763 235 L CB -0.557 41.526 42.059 0.041 0.000 0.908 235 L HN 0.379 nan 8.230 nan 0.000 0.437 236 S N -0.500 115.148 115.700 -0.086 0.000 2.423 236 S HA -0.231 4.239 4.470 0.000 0.000 0.231 236 S C 1.976 176.401 174.600 -0.292 0.000 1.014 236 S CA 1.091 59.250 58.200 -0.069 0.000 0.965 236 S CB -0.177 63.064 63.200 0.069 0.000 0.785 236 S HN 0.389 nan 8.310 nan 0.000 0.495 237 K N 0.423 120.432 120.400 -0.652 0.000 2.211 237 K HA 0.029 4.349 4.320 0.000 0.000 0.201 237 K C 0.071 175.947 176.600 -1.207 0.000 1.052 237 K CA 0.597 56.050 56.287 -1.389 0.000 0.973 237 K CB 0.120 31.750 32.500 -1.450 0.000 0.766 237 K HN 0.477 nan 8.250 nan 0.000 0.466 238 H N 0.222 118.879 119.070 -0.689 0.000 2.380 238 H HA 0.187 4.744 4.556 0.000 0.000 0.231 238 H C -2.292 172.786 175.328 -0.417 0.000 1.415 238 H CA -1.833 53.738 56.048 -0.795 0.000 1.433 238 H CB 1.560 30.168 29.762 -1.924 0.000 1.544 238 H HN 0.144 nan 8.280 nan 0.000 0.503 239 P HA -0.108 nan 4.420 nan 0.000 0.225 239 P C 0.909 178.231 177.300 0.036 0.000 1.148 239 P CA 0.966 64.041 63.100 -0.043 0.000 0.779 239 P CB 0.255 31.934 31.700 -0.035 0.000 0.780 240 N N -2.558 116.185 118.700 0.070 0.000 2.275 240 N HA -0.004 4.736 4.740 0.000 0.000 0.236 240 N C -0.650 175.046 175.510 0.311 0.000 1.154 240 N CA -0.610 52.530 53.050 0.149 0.000 0.866 240 N CB -0.605 37.950 38.487 0.114 0.000 1.093 240 N HN -0.051 nan 8.380 nan 0.000 0.515 241 W N 2.204 123.535 121.300 0.052 0.000 2.272 241 W HA 0.359 5.019 4.660 0.000 0.000 0.318 241 W C 0.932 177.463 176.519 0.020 0.000 1.255 241 W CA -0.930 56.432 57.345 0.028 0.000 1.200 241 W CB 0.631 30.105 29.460 0.023 0.000 1.170 241 W HN -0.019 nan 8.180 nan 0.000 0.549 242 T N 0.035 114.700 114.554 0.185 0.000 2.816 242 T HA 0.042 4.393 4.350 0.000 0.000 0.282 242 T C 1.342 176.097 174.700 0.092 0.000 0.993 242 T CA -0.305 61.855 62.100 0.099 0.000 0.994 242 T CB 0.733 69.621 68.868 0.032 0.000 1.025 242 T HN 0.447 nan 8.240 nan 0.000 0.529 243 N N 0.871 119.610 118.700 0.064 0.000 2.149 243 N HA -0.159 4.581 4.740 0.000 0.000 0.188 243 N C 1.537 177.061 175.510 0.024 0.000 1.019 243 N CA 1.972 55.054 53.050 0.053 0.000 0.857 243 N CB -1.807 36.705 38.487 0.041 0.000 0.997 243 N HN 0.686 nan 8.380 nan 0.000 0.426 244 T N 0.578 115.133 114.554 0.001 0.000 2.665 244 T HA -0.240 4.110 4.350 0.000 0.000 0.268 244 T C 1.820 176.478 174.700 -0.071 0.000 1.035 244 T CA 2.022 64.105 62.100 -0.029 0.000 1.151 244 T CB -0.346 68.499 68.868 -0.037 0.000 0.862 244 T HN 0.372 nan 8.240 nan 0.000 0.438 245 Q N 0.868 120.601 119.800 -0.111 0.000 2.079 245 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 245 Q C 2.190 178.079 176.000 -0.186 0.000 0.974 245 Q CA 1.288 56.934 55.803 -0.262 0.000 0.840 245 Q CB -0.694 27.756 28.738 -0.480 0.000 0.898 245 Q HN 0.383 nan 8.270 nan 0.000 0.430 246 V N 0.833 120.758 119.914 0.017 0.000 2.295 246 V HA -0.264 3.856 4.120 0.000 0.000 0.246 246 V C 2.528 178.633 176.094 0.017 0.000 1.049 246 V CA 2.209 64.578 62.300 0.115 0.000 1.024 246 V CB -0.713 31.208 31.823 0.163 0.000 0.648 246 V HN 0.438 nan 8.190 nan 0.000 0.447 247 R N 0.970 121.469 120.500 -0.000 0.000 2.080 247 R HA -0.205 4.135 4.340 0.000 0.000 0.236 247 R C 2.593 178.861 176.300 -0.054 0.000 1.137 247 R CA 2.263 58.355 56.100 -0.013 0.000 0.943 247 R CB -0.479 29.819 30.300 -0.003 0.000 0.846 247 R HN 0.675 nan 8.270 nan 0.000 0.431 248 S N 0.085 115.732 115.700 -0.089 0.000 2.382 248 S HA -0.194 4.276 4.470 0.000 0.000 0.228 248 S C 2.120 176.590 174.600 -0.216 0.000 1.027 248 S CA 1.384 59.512 58.200 -0.120 0.000 0.991 248 S CB -0.579 62.549 63.200 -0.119 0.000 0.823 248 S HN 0.580 nan 8.310 nan 0.000 0.469 249 S N 2.528 118.045 115.700 -0.305 0.000 2.368 249 S HA 0.006 4.476 4.470 0.000 0.000 0.225 249 S C 1.897 176.284 174.600 -0.355 0.000 1.030 249 S CA 1.129 58.979 58.200 -0.585 0.000 0.999 249 S CB -0.900 62.059 63.200 -0.401 0.000 0.844 249 S HN 0.517 nan 8.310 nan 0.000 0.459 250 L N 1.087 122.219 121.223 -0.151 0.000 2.072 250 L HA 0.010 4.350 4.340 0.000 0.000 0.205 250 L C 2.927 179.767 176.870 -0.049 0.000 1.079 250 L CA 1.523 56.321 54.840 -0.071 0.000 0.752 250 L CB -0.505 41.547 42.059 -0.012 0.000 0.906 250 L HN 0.365 nan 8.230 nan 0.000 0.436 251 E N 0.082 120.255 120.200 -0.045 0.000 2.106 251 E HA -0.178 4.172 4.350 0.000 0.000 0.192 251 E C 1.514 178.131 176.600 0.028 0.000 0.984 251 E CA 1.176 57.586 56.400 0.016 0.000 0.806 251 E CB -0.122 29.588 29.700 0.017 0.000 0.750 251 E HN 0.570 nan 8.360 nan 0.000 0.458 252 N N -0.228 118.395 118.700 -0.127 0.000 2.412 252 N HA -0.036 4.704 4.740 0.000 0.000 0.184 252 N C 0.721 175.888 175.510 -0.571 0.000 1.101 252 N CA 0.918 53.804 53.050 -0.274 0.000 0.881 252 N CB 0.460 38.839 38.487 -0.181 0.000 0.969 252 N HN 0.105 nan 8.380 nan 0.000 0.459 253 T N -2.581 111.793 114.554 -0.301 0.000 3.170 253 T HA 0.053 4.404 4.350 0.000 0.000 0.288 253 T C 0.690 175.424 174.700 0.057 0.000 0.992 253 T CA -0.556 61.438 62.100 -0.176 0.000 0.909 253 T CB -0.233 68.572 68.868 -0.104 0.000 1.133 253 T HN -0.023 nan 8.240 nan 0.000 0.530 254 T N 1.067 115.734 114.554 0.189 0.000 2.855 254 T HA 0.241 4.591 4.350 0.000 0.000 0.322 254 T C 0.189 175.068 174.700 0.299 0.000 1.088 254 T CA -0.182 62.057 62.100 0.232 0.000 1.104 254 T CB 0.348 69.349 68.868 0.220 0.000 0.996 254 T HN 0.143 nan 8.240 nan 0.000 0.549 255 T N 3.881 118.535 114.554 0.166 0.000 2.727 255 T HA 0.201 4.551 4.350 0.000 0.000 0.295 255 T C 0.552 175.288 174.700 0.059 0.000 0.915 255 T CA -0.608 61.569 62.100 0.129 0.000 1.066 255 T CB 0.190 69.110 68.868 0.087 0.000 0.891 255 T HN 0.416 nan 8.240 nan 0.000 0.516 256 K N 4.017 124.419 120.400 0.004 0.000 2.326 256 K HA 0.332 4.652 4.320 0.000 0.000 0.275 256 K C 0.293 176.836 176.600 -0.097 0.000 1.018 256 K CA -0.110 56.131 56.287 -0.077 0.000 0.962 256 K CB 1.109 33.517 32.500 -0.153 0.000 0.953 256 K HN 0.500 nan 8.250 nan 0.000 0.475 257 L N 0.403 121.531 121.223 -0.160 0.000 2.704 257 L HA 0.363 4.703 4.340 0.000 0.000 0.218 257 L C 1.426 178.028 176.870 -0.446 0.000 1.767 257 L CA -0.452 54.167 54.840 -0.368 0.000 2.905 257 L CB -0.311 41.432 42.059 -0.526 0.000 2.715 257 L HN 0.730 nan 8.230 nan 0.000 0.759 258 G N -0.996 107.296 108.800 -0.846 0.000 2.504 258 G HA2 0.080 4.040 3.960 0.000 0.000 0.257 258 G HA3 0.080 4.040 3.960 0.000 0.000 0.257 258 G C -1.083 173.852 174.900 0.058 0.000 1.451 258 G CA -0.278 44.628 45.100 -0.323 0.000 1.059 258 G HN 0.485 nan 8.290 nan 0.000 0.550 259 D N -1.317 119.223 120.400 0.233 0.000 2.506 259 D HA 0.099 4.740 4.640 0.000 0.000 0.234 259 D C 1.954 178.461 176.300 0.344 0.000 1.143 259 D CA 0.839 55.011 54.000 0.287 0.000 0.871 259 D CB 0.834 41.864 40.800 0.382 0.000 1.190 259 D HN 0.256 nan 8.370 nan 0.000 0.459 260 S N 2.970 118.797 115.700 0.213 0.000 2.447 260 S HA -0.202 4.268 4.470 0.000 0.000 0.233 260 S C 1.852 176.522 174.600 0.117 0.000 1.006 260 S CA 0.160 58.453 58.200 0.156 0.000 0.957 260 S CB -0.441 62.813 63.200 0.089 0.000 0.773 260 S HN 0.637 nan 8.310 nan 0.000 0.507 261 F N 1.545 121.466 119.950 -0.048 0.000 2.171 261 F HA -0.017 4.511 4.527 0.000 0.000 0.300 261 F C 1.644 177.211 175.800 -0.389 0.000 1.090 261 F CA 1.214 59.052 58.000 -0.270 0.000 1.293 261 F CB -0.175 38.554 39.000 -0.452 0.000 1.013 261 F HN 0.183 nan 8.300 nan 0.000 0.486 262 Y N -3.344 117.036 120.300 0.133 0.000 2.524 262 Y HA 0.086 4.636 4.550 0.000 0.000 0.270 262 Y C 0.937 176.655 175.900 -0.304 0.000 1.094 262 Y CA 0.531 58.576 58.100 -0.092 0.000 1.276 262 Y CB -0.212 38.243 38.460 -0.009 0.000 1.130 262 Y HN -0.001 nan 8.280 nan 0.000 0.536 263 Y N -0.800 119.569 120.300 0.116 0.000 2.527 263 Y HA 0.399 4.949 4.550 0.000 0.000 0.247 263 Y C 1.647 177.556 175.900 0.014 0.000 1.138 263 Y CA -0.212 57.922 58.100 0.056 0.000 1.228 263 Y CB 0.496 38.995 38.460 0.065 0.000 1.252 263 Y HN 0.107 nan 8.280 nan 0.000 0.531 264 G N 1.434 110.297 108.800 0.104 0.000 2.614 264 G HA2 -0.419 3.541 3.960 0.000 0.000 0.303 264 G HA3 -0.419 3.541 3.960 0.000 0.000 0.303 264 G C 0.987 175.938 174.900 0.084 0.000 1.270 264 G CA 0.753 45.888 45.100 0.058 0.000 0.988 264 G HN 0.395 nan 8.290 nan 0.000 0.551 265 K N 1.832 122.271 120.400 0.065 0.000 2.486 265 K HA 0.392 4.712 4.320 0.000 0.000 0.194 265 K C 1.344 177.975 176.600 0.053 0.000 1.033 265 K CA 0.927 57.245 56.287 0.051 0.000 1.004 265 K CB -0.157 32.398 32.500 0.091 0.000 0.798 265 K HN 1.761 nan 8.250 nan 0.000 0.495 266 G N 1.220 110.078 108.800 0.097 0.000 2.447 266 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 266 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 266 G C -1.644 173.319 174.900 0.104 0.000 1.261 266 G CA -0.820 44.339 45.100 0.099 0.000 1.000 266 G HN 0.080 nan 8.290 nan 0.000 0.515 267 L N 1.440 122.715 121.223 0.088 0.000 2.331 267 L HA 0.692 5.032 4.340 0.000 0.000 0.278 267 L C 1.179 178.087 176.870 0.063 0.000 1.106 267 L CA -0.500 54.383 54.840 0.071 0.000 0.824 267 L CB 0.456 42.550 42.059 0.058 0.000 1.142 267 L HN 0.891 nan 8.230 nan 0.000 0.443 268 I N 2.007 122.606 120.570 0.048 0.000 2.892 268 I HA 0.279 4.449 4.170 0.000 0.000 0.287 268 I C -0.058 176.072 176.117 0.022 0.000 1.205 268 I CA 0.086 61.410 61.300 0.040 0.000 1.409 268 I CB 0.348 38.370 38.000 0.037 0.000 1.367 268 I HN 0.772 nan 8.210 nan 0.000 0.597 269 N N 4.676 123.381 118.700 0.009 0.000 2.609 269 N HA 0.136 4.876 4.740 0.000 0.000 0.268 269 N C -0.161 175.331 175.510 -0.029 0.000 1.106 269 N CA -0.593 52.444 53.050 -0.021 0.000 0.823 269 N CB 1.764 40.226 38.487 -0.041 0.000 1.263 269 N HN 0.677 nan 8.380 nan 0.000 0.533 270 V N 3.452 123.352 119.914 -0.022 0.000 2.667 270 V HA -0.109 4.011 4.120 0.000 0.000 0.252 270 V C 2.162 178.245 176.094 -0.018 0.000 1.065 270 V CA 2.090 64.384 62.300 -0.010 0.000 1.083 270 V CB -0.283 31.539 31.823 -0.003 0.000 0.692 270 V HN 0.781 nan 8.190 nan 0.000 0.468 271 Q N 0.099 119.870 119.800 -0.047 0.000 2.030 271 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 271 Q C 2.209 178.189 176.000 -0.033 0.000 0.986 271 Q CA 2.513 58.286 55.803 -0.050 0.000 0.843 271 Q CB -0.406 28.284 28.738 -0.081 0.000 0.904 271 Q HN 0.695 nan 8.270 nan 0.000 0.420 272 A N 0.581 123.359 122.820 -0.071 0.000 1.930 272 A HA -0.052 4.268 4.320 0.000 0.000 0.217 272 A C 2.275 179.904 177.584 0.076 0.000 1.175 272 A CA 1.555 53.575 52.037 -0.028 0.000 0.627 272 A CB -0.915 18.033 19.000 -0.086 0.000 0.815 272 A HN 0.580 nan 8.150 nan 0.000 0.443 273 A N -0.338 122.497 122.820 0.024 0.000 1.972 273 A HA 0.201 4.521 4.320 0.000 0.000 0.219 273 A C 2.180 179.892 177.584 0.213 0.000 1.169 273 A CA 1.823 53.860 52.037 0.000 0.000 0.635 273 A CB -0.649 18.340 19.000 -0.018 0.000 0.810 273 A HN 1.105 nan 8.150 nan 0.000 0.446 274 A N -1.323 121.599 122.820 0.170 0.000 2.307 274 A HA 0.272 4.592 4.320 0.000 0.000 0.218 274 A C 0.903 178.605 177.584 0.197 0.000 1.228 274 A CA -0.157 51.988 52.037 0.180 0.000 0.857 274 A CB -0.058 18.960 19.000 0.030 0.000 0.897 274 A HN 0.453 nan 8.150 nan 0.000 0.495 275 Q N -0.504 119.409 119.800 0.188 0.000 2.318 275 Q HA 0.175 4.516 4.340 0.000 0.000 0.222 275 Q C 0.624 176.627 176.000 0.005 0.000 1.003 275 Q CA -0.370 55.453 55.803 0.034 0.000 0.936 275 Q CB 0.268 29.040 28.738 0.057 0.000 1.204 275 Q HN 0.541 nan 8.270 nan 0.000 0.524 276 H N 0.117 119.150 119.070 -0.061 0.000 2.321 276 H HA -0.043 4.514 4.556 0.000 0.000 0.300 276 H C 0.106 174.995 175.328 -0.732 0.000 1.087 276 H CA 1.215 57.062 56.048 -0.336 0.000 1.319 276 H CB 0.129 29.597 29.762 -0.490 0.000 1.379 276 H HN 0.490 nan 8.280 nan 0.000 0.501 277 H N -0.348 118.660 119.070 -0.104 0.000 2.459 277 H HA 0.313 4.869 4.556 0.000 0.000 0.332 277 H C -0.390 174.855 175.328 -0.139 0.000 1.094 277 H CA -0.380 55.572 56.048 -0.161 0.000 1.224 277 H CB 0.929 30.710 29.762 0.032 0.000 1.449 277 H HN 0.293 nan 8.280 nan 0.000 0.484 278 H N 3.209 122.380 119.070 0.170 0.000 2.466 278 H HA 0.306 4.862 4.556 0.000 0.000 0.338 278 H C -0.159 175.200 175.328 0.051 0.000 1.091 278 H CA -0.830 55.234 56.048 0.026 0.000 1.207 278 H CB 1.052 30.787 29.762 -0.044 0.000 1.466 278 H HN 0.728 nan 8.280 nan 0.000 0.493 279 H N 0.269 119.388 119.070 0.082 0.000 2.990 279 H HA 0.254 4.810 4.556 0.000 0.000 0.336 279 H C -0.962 174.298 175.328 -0.115 0.000 1.306 279 H CA -1.005 54.998 56.048 -0.074 0.000 1.118 279 H CB 0.900 30.626 29.762 -0.061 0.000 1.856 279 H HN 0.608 nan 8.280 nan 0.000 0.538 280 H N 0.980 120.132 119.070 0.137 0.000 2.629 280 H HA 0.230 4.786 4.556 0.000 0.000 0.357 280 H C 0.290 175.651 175.328 0.054 0.000 1.121 280 H CA 0.180 56.290 56.048 0.104 0.000 1.406 280 H CB 0.929 30.741 29.762 0.084 0.000 1.456 280 H HN 0.533 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.184 119.070 0.189 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.136 56.048 0.147 0.000 1.023 281 H CB 0.000 29.814 29.762 0.086 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496