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 1yjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALDNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIXSTLP GNKYGAYSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTYLGDS FYYGKGLINV QAAAQ 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 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 2 Q N 1.796 121.565 119.800 -0.052 0.000 2.303 2 Q HA 0.656 4.998 4.340 0.002 0.000 0.257 2 Q C -0.602 175.364 176.000 -0.056 0.000 0.941 2 Q CA -0.126 55.640 55.803 -0.062 0.000 0.931 2 Q CB 0.956 29.672 28.738 -0.036 0.000 1.215 2 Q HN 0.602 nan 8.270 nan 0.000 0.437 3 S N 2.787 118.438 115.700 -0.081 0.000 2.462 3 S HA 0.376 4.847 4.470 0.002 0.000 0.294 3 S C -0.790 173.794 174.600 -0.027 0.000 1.144 3 S CA -0.664 57.505 58.200 -0.051 0.000 1.088 3 S CB 1.434 64.593 63.200 -0.069 0.000 1.009 3 S HN 0.543 nan 8.310 nan 0.000 0.484 4 V N 6.332 126.250 119.914 0.007 0.000 2.368 4 V HA 0.250 4.372 4.120 0.002 0.000 0.266 4 V C -2.065 174.056 176.094 0.046 0.000 1.045 4 V CA -1.798 60.520 62.300 0.030 0.000 0.899 4 V CB 0.310 32.162 31.823 0.048 0.000 1.006 4 V HN 0.679 nan 8.190 nan 0.000 0.470 5 P HA 0.002 nan 4.420 nan 0.000 0.266 5 P C 0.598 177.945 177.300 0.078 0.000 1.195 5 P CA -0.084 63.045 63.100 0.048 0.000 0.768 5 P CB 0.254 31.950 31.700 -0.008 0.000 0.838 6 Y N 1.746 122.085 120.300 0.065 0.000 2.139 6 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 6 Y C 2.175 178.116 175.900 0.069 0.000 1.179 6 Y CA 1.886 60.020 58.100 0.057 0.000 1.161 6 Y CB -1.667 36.821 38.460 0.046 0.000 0.970 6 Y HN 0.375 nan 8.280 nan 0.000 0.511 7 G N 0.800 109.299 108.800 -0.501 0.000 2.422 7 G HA2 -0.219 3.743 3.960 0.002 0.000 0.218 7 G HA3 -0.219 3.743 3.960 0.002 0.000 0.218 7 G C 1.643 176.545 174.900 0.003 0.000 1.146 7 G CA 1.533 46.409 45.100 -0.373 0.000 0.769 7 G HN 0.427 nan 8.290 nan 0.000 0.547 8 V N 1.172 121.131 119.914 0.074 0.000 2.343 8 V HA -0.184 3.938 4.120 0.002 0.000 0.247 8 V C 3.115 179.237 176.094 0.047 0.000 1.051 8 V CA 2.274 64.626 62.300 0.086 0.000 1.036 8 V CB -0.447 31.413 31.823 0.062 0.000 0.654 8 V HN 0.384 nan 8.190 nan 0.000 0.451 9 S N -1.001 114.733 115.700 0.056 0.000 2.371 9 S HA -0.245 4.226 4.470 0.002 0.000 0.224 9 S C 1.958 176.592 174.600 0.056 0.000 1.029 9 S CA 1.282 59.514 58.200 0.053 0.000 0.978 9 S CB -0.347 62.899 63.200 0.077 0.000 0.833 9 S HN 0.611 nan 8.310 nan 0.000 0.466 10 Q N 0.753 120.602 119.800 0.081 0.000 2.152 10 Q HA -0.149 4.192 4.340 0.002 0.000 0.206 10 Q C 1.854 177.876 176.000 0.037 0.000 0.985 10 Q CA 1.455 57.306 55.803 0.080 0.000 0.863 10 Q CB -0.294 28.518 28.738 0.123 0.000 0.904 10 Q HN 0.805 nan 8.270 nan 0.000 0.422 11 I N -3.040 117.544 120.570 0.023 0.000 3.812 11 I HA 0.127 4.299 4.170 0.002 0.000 0.320 11 I C -0.365 175.761 176.117 0.016 0.000 1.276 11 I CA -0.002 61.311 61.300 0.021 0.000 1.164 11 I CB 0.139 38.159 38.000 0.034 0.000 1.009 11 I HN -0.017 nan 8.210 nan 0.000 0.431 12 K N 0.495 120.900 120.400 0.008 0.000 3.129 12 K HA -0.232 4.089 4.320 0.002 0.000 0.273 12 K C 1.177 177.743 176.600 -0.057 0.000 1.123 12 K CA 0.475 56.756 56.287 -0.011 0.000 0.800 12 K CB -1.899 30.603 32.500 0.004 0.000 1.238 12 K HN 0.642 nan 8.250 nan 0.000 0.492 13 A N 0.557 123.317 122.820 -0.101 0.000 1.898 13 A HA -0.041 4.280 4.320 0.002 0.000 0.216 13 A C -0.599 176.686 177.584 -0.498 0.000 1.181 13 A CA 1.140 53.022 52.037 -0.258 0.000 0.620 13 A CB -0.675 18.177 19.000 -0.246 0.000 0.819 13 A HN 0.255 nan 8.150 nan 0.000 0.442 14 P HA -0.137 nan 4.420 nan 0.000 0.220 14 P C 1.545 178.794 177.300 -0.085 0.000 1.144 14 P CA 1.635 64.608 63.100 -0.212 0.000 0.800 14 P CB -0.042 31.642 31.700 -0.026 0.000 0.772 15 A N -0.932 121.845 122.820 -0.072 0.000 1.898 15 A HA -0.155 4.166 4.320 0.002 0.000 0.216 15 A C 1.918 179.517 177.584 0.024 0.000 1.181 15 A CA 1.484 53.517 52.037 -0.007 0.000 0.620 15 A CB -1.479 17.522 19.000 0.001 0.000 0.819 15 A HN 0.100 nan 8.150 nan 0.000 0.442 16 L N -0.864 120.359 121.223 -0.000 0.000 2.109 16 L HA -0.097 4.244 4.340 0.002 0.000 0.207 16 L C 2.280 179.259 176.870 0.182 0.000 1.086 16 L CA 1.830 56.737 54.840 0.112 0.000 0.760 16 L CB -1.053 41.065 42.059 0.098 0.000 0.910 16 L HN 0.528 nan 8.230 nan 0.000 0.437 17 H N -1.155 117.954 119.070 0.066 0.000 2.352 17 H HA -0.173 4.384 4.556 0.002 0.000 0.299 17 H C 2.432 177.761 175.328 0.002 0.000 1.097 17 H CA 1.286 57.351 56.048 0.030 0.000 1.311 17 H CB -0.004 29.771 29.762 0.021 0.000 1.377 17 H HN 0.447 nan 8.280 nan 0.000 0.504 18 S N 0.736 116.517 115.700 0.136 0.000 2.419 18 S HA -0.184 4.287 4.470 0.002 0.000 0.233 18 S C 1.853 176.466 174.600 0.022 0.000 1.016 18 S CA 1.113 59.350 58.200 0.062 0.000 0.974 18 S CB -0.087 63.143 63.200 0.050 0.000 0.786 18 S HN 0.481 nan 8.310 nan 0.000 0.492 19 Q N 0.353 120.172 119.800 0.032 0.000 2.389 19 Q HA 0.260 4.602 4.340 0.002 0.000 0.204 19 Q C 1.418 177.281 176.000 -0.229 0.000 0.944 19 Q CA 0.475 56.261 55.803 -0.029 0.000 0.908 19 Q CB 0.062 28.870 28.738 0.116 0.000 1.002 19 Q HN 0.837 nan 8.270 nan 0.000 0.493 20 G N -0.145 108.537 108.800 -0.197 0.000 2.168 20 G HA2 -0.217 3.745 3.960 0.002 0.000 0.197 20 G HA3 -0.217 3.745 3.960 0.002 0.000 0.197 20 G C -0.616 174.057 174.900 -0.377 0.000 0.997 20 G CA -0.564 44.355 45.100 -0.302 0.000 0.658 20 G HN 0.223 nan 8.290 nan 0.000 0.513 21 Y N 1.643 121.957 120.300 0.024 0.000 2.385 21 Y HA 0.534 5.085 4.550 0.002 0.000 0.341 21 Y C 1.354 177.313 175.900 0.099 0.000 0.965 21 Y CA 0.084 58.197 58.100 0.021 0.000 1.180 21 Y CB 1.670 40.123 38.460 -0.013 0.000 1.139 21 Y HN 0.245 nan 8.280 nan 0.000 0.502 22 T N -1.895 112.762 114.554 0.172 0.000 3.209 22 T HA 0.388 4.740 4.350 0.002 0.000 0.295 22 T C 1.146 175.901 174.700 0.091 0.000 0.977 22 T CA 0.050 62.227 62.100 0.129 0.000 0.922 22 T CB 0.006 68.845 68.868 -0.047 0.000 1.152 22 T HN 0.931 nan 8.240 nan 0.000 0.527 23 G N 1.472 110.337 108.800 0.108 0.000 2.141 23 G HA2 -0.250 3.712 3.960 0.002 0.000 0.242 23 G HA3 -0.250 3.712 3.960 0.002 0.000 0.242 23 G C 0.099 175.035 174.900 0.061 0.000 0.982 23 G CA -0.152 44.998 45.100 0.083 0.000 0.662 23 G HN 0.751 nan 8.290 nan 0.000 0.527 24 S N 0.259 115.986 115.700 0.047 0.000 2.563 24 S HA 0.309 4.780 4.470 0.002 0.000 0.294 24 S C 1.246 175.871 174.600 0.042 0.000 1.279 24 S CA 0.886 59.106 58.200 0.032 0.000 1.069 24 S CB 0.231 63.438 63.200 0.013 0.000 0.828 24 S HN 0.872 nan 8.310 nan 0.000 0.497 25 N N -1.186 117.542 118.700 0.047 0.000 2.955 25 N HA -0.163 4.578 4.740 0.002 0.000 0.230 25 N C -0.592 174.962 175.510 0.073 0.000 0.891 25 N CA 0.792 53.876 53.050 0.057 0.000 1.002 25 N CB -1.202 37.310 38.487 0.042 0.000 1.063 25 N HN 0.374 nan 8.380 nan 0.000 0.601 26 V N 1.879 121.838 119.914 0.075 0.000 2.427 26 V HA 0.118 4.239 4.120 0.002 0.000 0.268 26 V C 0.617 176.782 176.094 0.118 0.000 1.046 26 V CA 0.008 62.358 62.300 0.083 0.000 0.970 26 V CB 1.144 33.013 31.823 0.076 0.000 1.001 26 V HN 0.065 nan 8.190 nan 0.000 0.476 27 K N 4.225 124.702 120.400 0.129 0.000 2.276 27 K HA 0.544 4.865 4.320 0.002 0.000 0.285 27 K C -0.915 175.787 176.600 0.169 0.000 1.062 27 K CA -0.420 55.991 56.287 0.206 0.000 0.918 27 K CB 1.627 34.209 32.500 0.136 0.000 1.055 27 K HN 0.455 nan 8.250 nan 0.000 0.477 28 V N 2.453 122.513 119.914 0.244 0.000 2.407 28 V HA 0.313 4.434 4.120 0.002 0.000 0.291 28 V C -0.219 176.035 176.094 0.267 0.000 1.018 28 V CA -1.048 61.369 62.300 0.195 0.000 0.842 28 V CB 1.436 33.346 31.823 0.145 0.000 0.996 28 V HN 0.857 nan 8.190 nan 0.000 0.426 29 A N 4.826 127.779 122.820 0.222 0.000 2.302 29 A HA 0.638 4.959 4.320 0.002 0.000 0.295 29 A C -0.168 177.540 177.584 0.206 0.000 1.235 29 A CA -0.318 51.883 52.037 0.274 0.000 0.876 29 A CB 0.565 19.718 19.000 0.254 0.000 1.133 29 A HN 0.728 nan 8.150 nan 0.000 0.533 30 V N 5.690 125.725 119.914 0.201 0.000 2.299 30 V HA 0.109 4.231 4.120 0.002 0.000 0.255 30 V C 0.264 176.442 176.094 0.141 0.000 1.100 30 V CA 0.019 62.406 62.300 0.146 0.000 0.938 30 V CB -0.127 31.766 31.823 0.117 0.000 1.139 30 V HN 0.732 nan 8.190 nan 0.000 0.490 31 I N 4.910 125.564 120.570 0.141 0.000 2.357 31 I HA 0.228 4.399 4.170 0.002 0.000 0.300 31 I C 0.407 176.605 176.117 0.134 0.000 1.159 31 I CA 0.772 62.152 61.300 0.134 0.000 1.339 31 I CB -0.175 37.901 38.000 0.126 0.000 1.458 31 I HN 0.643 nan 8.210 nan 0.000 0.577 32 D N 2.432 122.909 120.400 0.129 0.000 3.455 32 D HA 0.124 4.765 4.640 0.002 0.000 0.320 32 D C 0.551 176.926 176.300 0.124 0.000 1.401 32 D CA -0.173 53.918 54.000 0.152 0.000 0.982 32 D CB 1.347 42.257 40.800 0.183 0.000 1.397 32 D HN 0.253 nan 8.370 nan 0.000 0.607 33 S N -0.084 115.697 115.700 0.136 0.000 2.786 33 S HA 0.458 4.929 4.470 0.002 0.000 0.223 33 S C 0.953 175.587 174.600 0.056 0.000 0.956 33 S CA 0.769 59.025 58.200 0.094 0.000 0.961 33 S CB -0.505 62.756 63.200 0.101 0.000 0.784 33 S HN 0.926 nan 8.310 nan 0.000 0.519 34 G N 0.460 109.284 108.800 0.041 0.000 2.661 34 G HA2 -0.029 3.932 3.960 0.002 0.000 0.685 34 G HA3 -0.029 3.932 3.960 0.002 0.000 0.685 34 G C -1.034 173.893 174.900 0.044 0.000 1.298 34 G CA -0.597 44.501 45.100 -0.003 0.000 0.855 34 G HN 0.552 nan 8.290 nan 0.000 0.560 35 I N 0.198 120.801 120.570 0.054 0.000 2.499 35 I HA 0.292 4.463 4.170 0.002 0.000 0.288 35 I C -0.678 175.512 176.117 0.122 0.000 1.048 35 I CA -0.783 60.571 61.300 0.089 0.000 1.062 35 I CB 2.112 40.172 38.000 0.100 0.000 1.238 35 I HN 0.571 nan 8.210 nan 0.000 0.426 36 D N 3.979 124.439 120.400 0.099 0.000 2.367 36 D HA 0.013 4.654 4.640 0.002 0.000 0.255 36 D C 1.290 177.655 176.300 0.109 0.000 1.300 36 D CA 0.140 54.203 54.000 0.106 0.000 0.959 36 D CB 0.863 41.721 40.800 0.097 0.000 1.064 36 D HN 0.562 nan 8.370 nan 0.000 0.509 37 S N 1.545 117.316 115.700 0.117 0.000 2.515 37 S HA -0.162 4.309 4.470 0.002 0.000 0.231 37 S C 1.743 176.344 174.600 0.002 0.000 0.987 37 S CA 0.685 58.906 58.200 0.036 0.000 0.936 37 S CB -0.335 62.813 63.200 -0.087 0.000 0.766 37 S HN 0.386 nan 8.310 nan 0.000 0.528 38 S N 0.226 115.940 115.700 0.023 0.000 2.527 38 S HA 0.013 4.485 4.470 0.002 0.000 0.222 38 S C 0.747 175.349 174.600 0.003 0.000 0.985 38 S CA -0.333 57.864 58.200 -0.004 0.000 0.921 38 S CB -0.865 62.327 63.200 -0.013 0.000 0.772 38 S HN 0.666 nan 8.310 nan 0.000 0.529 39 H N 3.780 122.825 119.070 -0.042 0.000 3.107 39 H HA 0.143 4.700 4.556 0.002 0.000 0.301 39 H C -1.814 173.489 175.328 -0.041 0.000 0.981 39 H CA -1.132 54.881 56.048 -0.059 0.000 1.443 39 H CB 1.079 30.792 29.762 -0.081 0.000 1.479 39 H HN 0.098 nan 8.280 nan 0.000 0.564 40 P HA -0.137 nan 4.420 nan 0.000 0.217 40 P C 0.782 178.184 177.300 0.169 0.000 1.148 40 P CA 1.284 64.416 63.100 0.052 0.000 0.828 40 P CB 0.321 32.016 31.700 -0.009 0.000 0.783 41 D N -1.403 119.234 120.400 0.395 0.000 2.319 41 D HA 0.151 4.793 4.640 0.002 0.000 0.230 41 D C -0.000 176.346 176.300 0.078 0.000 1.094 41 D CA 0.252 54.395 54.000 0.239 0.000 0.856 41 D CB -0.222 40.769 40.800 0.318 0.000 0.915 41 D HN 0.099 nan 8.370 nan 0.000 0.517 42 L N -0.057 121.206 121.223 0.067 0.000 2.409 42 L HA 0.466 4.807 4.340 0.002 0.000 0.262 42 L C -0.467 176.402 176.870 -0.001 0.000 0.992 42 L CA -1.088 53.748 54.840 -0.006 0.000 0.817 42 L CB 2.230 44.262 42.059 -0.046 0.000 1.350 42 L HN -0.428 nan 8.230 nan 0.000 0.411 43 K N 1.697 122.083 120.400 -0.024 0.000 2.535 43 K HA 0.537 4.858 4.320 0.002 0.000 0.253 43 K C -1.462 175.100 176.600 -0.063 0.000 0.953 43 K CA -0.366 55.894 56.287 -0.045 0.000 0.863 43 K CB 1.604 34.077 32.500 -0.045 0.000 1.111 43 K HN 0.279 nan 8.250 nan 0.000 0.431 44 V N 4.734 124.597 119.914 -0.085 0.000 2.364 44 V HA 0.328 4.450 4.120 0.002 0.000 0.272 44 V C 1.123 177.109 176.094 -0.179 0.000 1.036 44 V CA -0.186 62.060 62.300 -0.091 0.000 0.880 44 V CB 0.856 32.675 31.823 -0.005 0.000 0.991 44 V HN 0.934 nan 8.190 nan 0.000 0.460 45 A N 3.895 126.562 122.820 -0.254 0.000 2.014 45 A HA 0.520 4.841 4.320 0.002 0.000 0.218 45 A C 1.214 178.626 177.584 -0.287 0.000 1.163 45 A CA 1.329 53.175 52.037 -0.319 0.000 0.652 45 A CB -0.139 18.609 19.000 -0.419 0.000 0.808 45 A HN 1.248 nan 8.150 nan 0.000 0.449 46 G N -4.070 104.595 108.800 -0.226 0.000 2.335 46 G HA2 0.595 4.556 3.960 0.002 0.000 0.291 46 G HA3 0.595 4.556 3.960 0.002 0.000 0.291 46 G C -0.186 174.982 174.900 0.446 0.000 1.261 46 G CA 0.153 45.383 45.100 0.216 0.000 0.871 46 G HN 1.673 nan 8.290 nan 0.000 0.491 47 G N -1.846 107.243 108.800 0.481 0.000 2.350 47 G HA2 0.729 4.690 3.960 0.002 0.000 0.276 47 G HA3 0.729 4.690 3.960 0.002 0.000 0.276 47 G C -0.871 173.775 174.900 -0.424 0.000 1.313 47 G CA 1.139 46.264 45.100 0.043 0.000 0.903 47 G HN 2.583 nan 8.290 nan 0.000 0.490 48 A N -1.461 120.859 122.820 -0.834 0.000 2.590 48 A HA 0.915 5.236 4.320 0.002 0.000 0.294 48 A C -0.644 176.389 177.584 -0.917 0.000 1.046 48 A CA 0.696 52.152 52.037 -0.969 0.000 0.684 48 A CB 1.131 19.187 19.000 -1.573 0.000 1.279 48 A HN 2.180 nan 8.150 nan 0.000 0.415 49 S N -0.213 114.954 115.700 -0.888 0.000 2.482 49 S HA 0.773 5.244 4.470 0.002 0.000 0.303 49 S C -0.891 173.156 174.600 -0.922 0.000 1.091 49 S CA -0.358 57.417 58.200 -0.708 0.000 1.057 49 S CB 0.359 63.278 63.200 -0.469 0.000 1.031 49 S HN 0.728 nan 8.310 nan 0.000 0.485 50 F N 2.827 122.597 119.950 -0.299 0.000 2.683 50 F HA 0.339 4.867 4.527 0.001 0.000 0.306 50 F C 0.072 175.525 175.800 -0.578 0.000 1.102 50 F CA -0.286 57.527 58.000 -0.312 0.000 1.244 50 F CB 0.878 39.787 39.000 -0.153 0.000 1.029 50 F HN 0.296 nan 8.300 nan 0.000 0.545 51 V N 2.536 122.156 119.914 -0.490 0.000 2.320 51 V HA 0.152 4.273 4.120 0.002 0.000 0.265 51 V C -1.484 174.209 176.094 -0.670 0.000 1.048 51 V CA -1.416 60.372 62.300 -0.853 0.000 0.865 51 V CB 1.003 32.577 31.823 -0.416 0.000 1.043 51 V HN -0.020 nan 8.190 nan 0.000 0.474 52 P HA -0.188 nan 4.420 nan 0.000 0.217 52 P C 1.599 178.746 177.300 -0.255 0.000 1.148 52 P CA 1.763 64.627 63.100 -0.393 0.000 0.834 52 P CB 0.197 31.714 31.700 -0.304 0.000 0.783 53 S N -2.351 113.202 115.700 -0.246 0.000 2.524 53 S HA 0.081 4.552 4.470 0.002 0.000 0.216 53 S C 0.783 175.307 174.600 -0.126 0.000 0.987 53 S CA 0.115 58.235 58.200 -0.133 0.000 0.909 53 S CB -0.388 62.775 63.200 -0.062 0.000 0.781 53 S HN 0.130 nan 8.310 nan 0.000 0.521 54 E N 1.931 122.026 120.200 -0.176 0.000 3.374 54 E HA 0.161 4.512 4.350 0.002 0.000 0.223 54 E C 0.072 176.553 176.600 -0.198 0.000 1.210 54 E CA -0.092 56.220 56.400 -0.147 0.000 0.987 54 E CB 0.805 30.439 29.700 -0.110 0.000 1.322 54 E HN 0.552 nan 8.360 nan 0.000 0.404 55 T N -1.406 113.031 114.554 -0.195 0.000 3.155 55 T HA -0.058 4.293 4.350 0.002 0.000 0.264 55 T C 0.742 175.300 174.700 -0.236 0.000 1.160 55 T CA 0.125 62.086 62.100 -0.231 0.000 1.075 55 T CB -0.109 68.648 68.868 -0.185 0.000 0.921 55 T HN 0.006 nan 8.240 nan 0.000 0.533 56 N N 2.297 120.878 118.700 -0.199 0.000 2.546 56 N HA 0.270 5.012 4.740 0.002 0.000 0.238 56 N C -1.851 173.488 175.510 -0.286 0.000 0.984 56 N CA -2.472 50.456 53.050 -0.205 0.000 0.935 56 N CB 2.169 40.606 38.487 -0.083 0.000 1.122 56 N HN 0.044 nan 8.380 nan 0.000 0.510 57 P HA -0.044 nan 4.420 nan 0.000 0.226 57 P C 0.547 177.563 177.300 -0.473 0.000 1.153 57 P CA 0.812 63.573 63.100 -0.565 0.000 0.777 57 P CB 0.020 31.240 31.700 -0.800 0.000 0.794 58 F N -0.215 119.700 119.950 -0.059 0.000 2.773 58 F HA 0.220 4.748 4.527 0.003 0.000 0.304 58 F C 1.297 177.083 175.800 -0.024 0.000 1.129 58 F CA 0.071 58.049 58.000 -0.037 0.000 1.378 58 F CB -0.586 38.391 39.000 -0.038 0.000 1.095 58 F HN -0.077 nan 8.300 nan 0.000 0.565 59 Q N 0.876 120.706 119.800 0.050 0.000 2.381 59 Q HA 0.160 4.502 4.340 0.002 0.000 0.263 59 Q C -1.117 174.893 176.000 0.017 0.000 1.030 59 Q CA -0.407 55.418 55.803 0.037 0.000 0.772 59 Q CB 1.661 30.407 28.738 0.013 0.000 1.232 59 Q HN -0.043 nan 8.270 nan 0.000 0.476 60 D N 2.332 122.757 120.400 0.042 0.000 2.467 60 D HA 0.121 4.762 4.640 0.002 0.000 0.220 60 D C 0.218 176.548 176.300 0.049 0.000 1.103 60 D CA -0.243 53.785 54.000 0.048 0.000 0.886 60 D CB 0.554 41.396 40.800 0.070 0.000 1.025 60 D HN 0.332 nan 8.370 nan 0.000 0.514 61 N N 2.972 121.693 118.700 0.036 0.000 2.461 61 N HA -0.061 4.680 4.740 0.002 0.000 0.188 61 N C 0.865 176.400 175.510 0.043 0.000 1.134 61 N CA 0.088 53.158 53.050 0.034 0.000 0.878 61 N CB 0.347 38.846 38.487 0.020 0.000 0.972 61 N HN 0.537 nan 8.380 nan 0.000 0.456 62 N N 0.212 118.947 118.700 0.058 0.000 2.606 62 N HA -0.101 4.640 4.740 0.002 0.000 0.208 62 N C 0.687 176.257 175.510 0.099 0.000 1.046 62 N CA 1.389 54.476 53.050 0.062 0.000 0.891 62 N CB 0.517 39.036 38.487 0.053 0.000 1.344 62 N HN 0.095 nan 8.380 nan 0.000 0.437 63 S N -1.263 114.518 115.700 0.134 0.000 1.513 63 S HA -0.219 4.252 4.470 0.002 0.000 0.248 63 S C 1.136 175.890 174.600 0.257 0.000 0.861 63 S CA 1.139 59.450 58.200 0.186 0.000 1.179 63 S CB -2.021 61.312 63.200 0.222 0.000 1.374 63 S HN 0.583 nan 8.310 nan 0.000 0.512 64 H N 1.544 120.678 119.070 0.105 0.000 2.319 64 H HA 0.162 4.720 4.556 0.002 0.000 0.299 64 H C 2.319 177.727 175.328 0.133 0.000 1.092 64 H CA 3.046 59.147 56.048 0.088 0.000 1.302 64 H CB -0.904 28.849 29.762 -0.014 0.000 1.373 64 H HN 0.649 nan 8.280 nan 0.000 0.497 65 G N -1.376 107.558 108.800 0.225 0.000 2.422 65 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 65 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 65 G C 1.740 176.693 174.900 0.088 0.000 1.146 65 G CA 1.239 46.425 45.100 0.143 0.000 0.769 65 G HN 0.455 nan 8.290 nan 0.000 0.547 66 T N -0.459 114.154 114.554 0.099 0.000 2.821 66 T HA -0.091 4.260 4.350 0.002 0.000 0.267 66 T C 1.999 176.713 174.700 0.023 0.000 1.046 66 T CA 1.148 63.278 62.100 0.050 0.000 1.139 66 T CB -0.339 68.562 68.868 0.056 0.000 0.871 66 T HN 0.397 nan 8.240 nan 0.000 0.454 67 H N 0.596 119.661 119.070 -0.008 0.000 2.326 67 H HA -0.023 4.534 4.556 0.002 0.000 0.301 67 H C 2.301 177.594 175.328 -0.059 0.000 1.081 67 H CA 1.425 57.461 56.048 -0.020 0.000 1.334 67 H CB -0.264 29.568 29.762 0.117 0.000 1.385 67 H HN 0.136 nan 8.280 nan 0.000 0.504 68 V N 1.416 121.357 119.914 0.044 0.000 2.255 68 V HA -0.310 3.811 4.120 0.002 0.000 0.247 68 V C 3.053 179.115 176.094 -0.052 0.000 1.051 68 V CA 1.812 64.097 62.300 -0.026 0.000 1.018 68 V CB -1.262 30.530 31.823 -0.051 0.000 0.641 68 V HN 0.571 nan 8.190 nan 0.000 0.445 69 A N 0.429 123.231 122.820 -0.030 0.000 1.908 69 A HA -0.155 4.166 4.320 0.002 0.000 0.218 69 A C 2.422 179.953 177.584 -0.087 0.000 1.181 69 A CA 2.115 54.132 52.037 -0.033 0.000 0.627 69 A CB -1.298 17.699 19.000 -0.005 0.000 0.818 69 A HN 0.569 nan 8.150 nan 0.000 0.445 70 G N -1.347 107.364 108.800 -0.148 0.000 2.422 70 G HA2 -0.159 3.803 3.960 0.002 0.000 0.218 70 G HA3 -0.159 3.803 3.960 0.002 0.000 0.218 70 G C 1.535 176.323 174.900 -0.185 0.000 1.146 70 G CA 1.618 46.603 45.100 -0.192 0.000 0.769 70 G HN 0.443 nan 8.290 nan 0.000 0.547 71 T N 0.498 114.914 114.554 -0.230 0.000 2.867 71 T HA -0.037 4.314 4.350 0.002 0.000 0.268 71 T C 2.524 177.090 174.700 -0.223 0.000 1.057 71 T CA 1.027 62.955 62.100 -0.286 0.000 1.136 71 T CB -0.032 68.625 68.868 -0.352 0.000 0.874 71 T HN 0.088 nan 8.240 nan 0.000 0.466 72 V N 0.784 120.618 119.914 -0.134 0.000 2.302 72 V HA 0.155 4.277 4.120 0.002 0.000 0.243 72 V C 1.985 178.058 176.094 -0.035 0.000 1.036 72 V CA 1.584 63.846 62.300 -0.064 0.000 1.020 72 V CB -0.397 31.418 31.823 -0.014 0.000 0.657 72 V HN 0.490 nan 8.190 nan 0.000 0.453 73 A N -0.837 121.958 122.820 -0.041 0.000 2.568 73 A HA 0.715 5.036 4.320 0.002 0.000 0.287 73 A C 0.649 178.206 177.584 -0.044 0.000 0.967 73 A CA 0.315 52.335 52.037 -0.028 0.000 1.004 73 A CB -0.162 18.834 19.000 -0.007 0.000 1.233 73 A HN 0.465 nan 8.150 nan 0.000 0.513 74 A N 0.833 123.617 122.820 -0.060 0.000 2.545 74 A HA 0.431 4.753 4.320 0.002 0.000 0.253 74 A C 0.507 178.071 177.584 -0.034 0.000 1.074 74 A CA 0.166 52.172 52.037 -0.051 0.000 0.760 74 A CB -0.422 18.550 19.000 -0.047 0.000 1.005 74 A HN 0.638 nan 8.150 nan 0.000 0.506 75 L N 1.847 123.057 121.223 -0.021 0.000 2.543 75 L HA -0.009 4.333 4.340 0.002 0.000 0.285 75 L C 0.635 177.484 176.870 -0.035 0.000 1.236 75 L CA -0.023 54.800 54.840 -0.028 0.000 0.871 75 L CB 0.217 42.270 42.059 -0.009 0.000 1.121 75 L HN 0.699 nan 8.230 nan 0.000 0.501 76 D N 2.796 123.157 120.400 -0.065 0.000 2.453 76 D HA 0.169 4.810 4.640 0.002 0.000 0.223 76 D C -0.353 175.920 176.300 -0.044 0.000 1.183 76 D CA -0.210 53.748 54.000 -0.071 0.000 0.933 76 D CB 0.079 40.802 40.800 -0.127 0.000 1.038 76 D HN 0.613 nan 8.370 nan 0.000 0.513 77 N N -0.384 118.301 118.700 -0.025 0.000 3.630 77 N HA 0.167 4.908 4.740 0.002 0.000 0.345 77 N C 0.348 175.851 175.510 -0.013 0.000 1.621 77 N CA -0.392 52.649 53.050 -0.016 0.000 0.678 77 N CB -0.211 38.273 38.487 -0.005 0.000 2.628 77 N HN -0.051 nan 8.380 nan 0.000 0.616 78 S N -1.232 114.463 115.700 -0.007 0.000 2.556 78 S HA 0.328 4.800 4.470 0.002 0.000 0.216 78 S C 0.847 175.439 174.600 -0.013 0.000 0.970 78 S CA -0.421 57.772 58.200 -0.010 0.000 0.912 78 S CB -1.086 62.109 63.200 -0.009 0.000 0.790 78 S HN 0.617 nan 8.310 nan 0.000 0.504 79 I N -3.745 116.822 120.570 -0.005 0.000 3.294 79 I HA 0.828 5.000 4.170 0.002 0.000 0.311 79 I C 1.008 177.102 176.117 -0.038 0.000 1.111 79 I CA -0.609 60.684 61.300 -0.011 0.000 0.976 79 I CB 0.937 38.962 38.000 0.042 0.000 1.260 79 I HN 0.250 nan 8.210 nan 0.000 0.474 80 G N 1.647 110.355 108.800 -0.152 0.000 2.672 80 G HA2 -0.235 3.726 3.960 0.002 0.000 0.324 80 G HA3 -0.235 3.726 3.960 0.002 0.000 0.324 80 G C 0.259 174.980 174.900 -0.297 0.000 1.286 80 G CA 1.699 46.530 45.100 -0.447 0.000 1.004 80 G HN 1.631 nan 8.290 nan 0.000 0.548 81 V N -2.586 117.273 119.914 -0.091 0.000 3.352 81 V HA 0.913 5.035 4.120 0.002 0.000 0.299 81 V C 0.014 176.098 176.094 -0.017 0.000 1.228 81 V CA -0.121 62.147 62.300 -0.054 0.000 1.017 81 V CB 1.557 33.367 31.823 -0.020 0.000 1.237 81 V HN 1.738 nan 8.190 nan 0.000 0.472 82 L N 0.849 122.064 121.223 -0.014 0.000 2.476 82 L HA 0.876 5.218 4.340 0.002 0.000 0.269 82 L C 0.135 177.007 176.870 0.004 0.000 0.965 82 L CA 0.362 55.202 54.840 -0.001 0.000 0.845 82 L CB 1.090 43.166 42.059 0.027 0.000 1.259 82 L HN 1.099 nan 8.230 nan 0.000 0.403 83 G N 2.739 111.532 108.800 -0.012 0.000 2.616 83 G HA2 0.404 4.365 3.960 0.002 0.000 0.268 83 G HA3 0.404 4.365 3.960 0.002 0.000 0.268 83 G C 0.737 175.680 174.900 0.072 0.000 1.213 83 G CA -0.125 44.963 45.100 -0.019 0.000 0.926 83 G HN 0.553 nan 8.290 nan 0.000 0.523 84 V N 0.610 120.548 119.914 0.040 0.000 2.427 84 V HA 0.058 4.179 4.120 0.002 0.000 0.248 84 V C 1.894 178.128 176.094 0.234 0.000 1.051 84 V CA 2.167 64.534 62.300 0.112 0.000 1.048 84 V CB -0.480 31.368 31.823 0.041 0.000 0.666 84 V HN 0.850 nan 8.190 nan 0.000 0.456 85 A N 0.203 123.101 122.820 0.131 0.000 3.030 85 A HA 0.535 4.856 4.320 0.002 0.000 0.335 85 A C -1.436 176.164 177.584 0.027 0.000 1.089 85 A CA -0.952 51.153 52.037 0.113 0.000 0.807 85 A CB 0.431 19.486 19.000 0.091 0.000 1.099 85 A HN 0.282 nan 8.150 nan 0.000 0.474 86 P HA -0.079 nan 4.420 nan 0.000 0.228 86 P C 0.867 178.131 177.300 -0.060 0.000 1.151 86 P CA 1.207 64.257 63.100 -0.083 0.000 0.770 86 P CB 0.404 31.998 31.700 -0.176 0.000 0.786 87 S N -1.254 114.421 115.700 -0.042 0.000 2.539 87 S HA 0.361 4.833 4.470 0.002 0.000 0.221 87 S C 1.009 175.615 174.600 0.009 0.000 0.987 87 S CA -0.379 57.807 58.200 -0.023 0.000 0.929 87 S CB -0.014 63.170 63.200 -0.027 0.000 0.832 87 S HN 0.205 nan 8.310 nan 0.000 0.492 88 A N 1.468 124.303 122.820 0.025 0.000 2.406 88 A HA 0.455 4.776 4.320 0.002 0.000 0.243 88 A C 0.349 177.965 177.584 0.053 0.000 1.082 88 A CA -0.077 51.991 52.037 0.053 0.000 0.786 88 A CB 0.187 19.228 19.000 0.069 0.000 1.029 88 A HN 0.250 nan 8.150 nan 0.000 0.495 89 S N 0.913 116.671 115.700 0.095 0.000 2.473 89 S HA 0.291 4.762 4.470 0.002 0.000 0.312 89 S C -0.315 174.353 174.600 0.112 0.000 1.087 89 S CA -0.294 57.958 58.200 0.085 0.000 1.077 89 S CB -0.256 63.050 63.200 0.176 0.000 1.065 89 S HN 0.501 nan 8.310 nan 0.000 0.510 90 L N 5.126 126.351 121.223 0.003 0.000 2.369 90 L HA 0.291 4.632 4.340 0.002 0.000 0.279 90 L C -1.041 175.797 176.870 -0.053 0.000 1.108 90 L CA 0.247 55.110 54.840 0.038 0.000 0.852 90 L CB -0.419 41.650 42.059 0.017 0.000 1.169 90 L HN 0.500 nan 8.230 nan 0.000 0.452 91 Y N 3.452 123.850 120.300 0.164 0.000 2.331 91 Y HA 0.580 5.131 4.550 0.002 0.000 0.338 91 Y C 0.502 176.500 175.900 0.164 0.000 0.976 91 Y CA -0.816 57.418 58.100 0.224 0.000 1.137 91 Y CB 1.493 40.144 38.460 0.319 0.000 1.172 91 Y HN 0.647 nan 8.280 nan 0.000 0.478 92 A N 4.023 126.969 122.820 0.210 0.000 2.391 92 A HA 0.535 4.856 4.320 0.002 0.000 0.316 92 A C -0.767 176.767 177.584 -0.082 0.000 1.381 92 A CA -0.490 51.583 52.037 0.060 0.000 0.998 92 A CB -0.421 18.581 19.000 0.004 0.000 1.147 92 A HN 0.552 nan 8.150 nan 0.000 0.545 93 V N 4.425 124.331 119.914 -0.013 0.000 2.259 93 V HA 0.155 4.276 4.120 0.002 0.000 0.267 93 V C 0.537 176.629 176.094 -0.004 0.000 1.051 93 V CA -0.429 61.821 62.300 -0.082 0.000 0.830 93 V CB 0.503 32.374 31.823 0.081 0.000 1.080 93 V HN 0.845 nan 8.190 nan 0.000 0.467 94 K N 3.559 123.903 120.400 -0.093 0.000 2.349 94 K HA 0.307 4.628 4.320 0.002 0.000 0.289 94 K C 0.616 177.256 176.600 0.066 0.000 1.064 94 K CA -0.062 56.203 56.287 -0.035 0.000 0.947 94 K CB 1.032 33.452 32.500 -0.133 0.000 1.007 94 K HN 0.570 nan 8.250 nan 0.000 0.478 95 V N 2.700 122.703 119.914 0.150 0.000 3.398 95 V HA 0.309 4.430 4.120 0.002 0.000 0.298 95 V C -0.243 176.056 176.094 0.342 0.000 1.496 95 V CA -0.428 62.035 62.300 0.270 0.000 1.044 95 V CB -0.108 31.873 31.823 0.262 0.000 0.880 95 V HN 0.485 nan 8.190 nan 0.000 0.443 96 L N 1.508 122.863 121.223 0.221 0.000 2.346 96 L HA 0.892 5.233 4.340 0.002 0.000 0.274 96 L C 0.901 177.871 176.870 0.165 0.000 1.007 96 L CA -0.268 54.694 54.840 0.204 0.000 0.818 96 L CB 1.623 43.743 42.059 0.102 0.000 1.284 96 L HN 0.233 nan 8.230 nan 0.000 0.424 97 G N 0.514 109.433 108.800 0.199 0.000 2.508 97 G HA2 0.398 4.360 3.960 0.002 0.000 0.278 97 G HA3 0.398 4.360 3.960 0.002 0.000 0.278 97 G C 0.944 175.885 174.900 0.069 0.000 1.389 97 G CA 0.227 45.408 45.100 0.136 0.000 1.050 97 G HN 0.778 nan 8.290 nan 0.000 0.522 98 A N -0.232 122.619 122.820 0.051 0.000 1.933 98 A HA -0.081 4.240 4.320 0.002 0.000 0.218 98 A C 1.907 179.503 177.584 0.020 0.000 1.175 98 A CA 2.382 54.438 52.037 0.031 0.000 0.628 98 A CB -0.575 18.439 19.000 0.024 0.000 0.814 98 A HN 0.649 nan 8.150 nan 0.000 0.444 99 D N -2.669 117.741 120.400 0.018 0.000 2.363 99 D HA 0.289 4.930 4.640 0.002 0.000 0.220 99 D C 1.191 177.472 176.300 -0.031 0.000 0.994 99 D CA 1.125 55.122 54.000 -0.006 0.000 0.890 99 D CB -0.339 40.457 40.800 -0.006 0.000 0.906 99 D HN 0.797 nan 8.370 nan 0.000 0.530 100 G N -0.433 108.353 108.800 -0.024 0.000 2.195 100 G HA2 -0.237 3.725 3.960 0.002 0.000 0.224 100 G HA3 -0.237 3.725 3.960 0.002 0.000 0.224 100 G C 0.377 175.237 174.900 -0.067 0.000 0.990 100 G CA 0.262 45.318 45.100 -0.072 0.000 0.639 100 G HN 0.856 nan 8.290 nan 0.000 0.514 101 S N -0.437 115.243 115.700 -0.034 0.000 2.690 101 S HA 0.920 5.391 4.470 0.002 0.000 0.291 101 S C 0.233 174.826 174.600 -0.012 0.000 1.138 101 S CA 0.313 58.481 58.200 -0.053 0.000 1.013 101 S CB 2.571 65.718 63.200 -0.088 0.000 1.053 101 S HN 1.848 nan 8.310 nan 0.000 0.539 102 G N -0.024 108.716 108.800 -0.100 0.000 2.684 102 G HA2 0.552 4.514 3.960 0.002 0.000 0.290 102 G HA3 0.552 4.514 3.960 0.002 0.000 0.290 102 G C -1.717 172.864 174.900 -0.532 0.000 1.425 102 G CA -0.781 44.208 45.100 -0.184 0.000 0.822 102 G HN 0.587 nan 8.290 nan 0.000 0.482 103 Q N -0.504 118.634 119.800 -1.102 0.000 2.227 103 Q HA 0.278 4.619 4.340 0.002 0.000 0.245 103 Q C 0.355 176.168 176.000 -0.312 0.000 0.926 103 Q CA -0.851 54.426 55.803 -0.877 0.000 0.895 103 Q CB 1.463 29.390 28.738 -1.353 0.000 1.230 103 Q HN 0.572 nan 8.270 nan 0.000 0.450 104 Y N 1.140 121.282 120.300 -0.263 0.000 2.224 104 Y HA -0.237 4.314 4.550 0.002 0.000 0.289 104 Y C 2.428 178.291 175.900 -0.062 0.000 1.146 104 Y CA 1.585 59.612 58.100 -0.121 0.000 1.182 104 Y CB -0.564 37.842 38.460 -0.090 0.000 0.983 104 Y HN 0.686 nan 8.280 nan 0.000 0.524 105 S N -1.122 114.638 115.700 0.100 0.000 2.370 105 S HA -0.222 4.249 4.470 0.002 0.000 0.226 105 S C 1.858 176.598 174.600 0.233 0.000 1.033 105 S CA 1.350 59.629 58.200 0.133 0.000 1.011 105 S CB -1.006 62.287 63.200 0.155 0.000 0.852 105 S HN 0.423 nan 8.310 nan 0.000 0.457 106 W N 1.754 123.078 121.300 0.040 0.000 2.355 106 W HA 0.223 4.883 4.660 0.001 0.000 0.309 106 W C 2.356 178.851 176.519 -0.040 0.000 1.206 106 W CA -0.676 56.690 57.345 0.036 0.000 1.284 106 W CB -1.354 28.157 29.460 0.085 0.000 1.145 106 W HN 0.300 nan 8.180 nan 0.000 0.502 107 I N -0.131 120.575 120.570 0.226 0.000 2.179 107 I HA -0.327 3.844 4.170 0.002 0.000 0.242 107 I C 2.310 178.410 176.117 -0.028 0.000 1.088 107 I CA 1.493 62.853 61.300 0.100 0.000 1.357 107 I CB -0.685 37.381 38.000 0.110 0.000 1.051 107 I HN -0.153 nan 8.210 nan 0.000 0.409 108 I N 0.642 121.181 120.570 -0.051 0.000 2.179 108 I HA -0.313 3.859 4.170 0.002 0.000 0.242 108 I C 2.240 178.264 176.117 -0.155 0.000 1.088 108 I CA 1.326 62.567 61.300 -0.099 0.000 1.357 108 I CB -0.558 37.391 38.000 -0.084 0.000 1.051 108 I HN 0.290 nan 8.210 nan 0.000 0.409 109 N N 1.229 119.798 118.700 -0.218 0.000 2.061 109 N HA -0.163 4.579 4.740 0.002 0.000 0.193 109 N C 1.856 176.861 175.510 -0.842 0.000 1.030 109 N CA 1.761 54.528 53.050 -0.472 0.000 0.856 109 N CB -0.820 37.357 38.487 -0.517 0.000 1.023 109 N HN 0.439 nan 8.380 nan 0.000 0.424 110 G N 0.877 109.176 108.800 -0.835 0.000 2.421 110 G HA2 -0.165 3.796 3.960 0.002 0.000 0.216 110 G HA3 -0.165 3.796 3.960 0.002 0.000 0.216 110 G C 1.660 176.531 174.900 -0.048 0.000 1.171 110 G CA 0.538 45.348 45.100 -0.484 0.000 0.775 110 G HN 0.292 nan 8.290 nan 0.000 0.543 111 I N 0.707 121.246 120.570 -0.052 0.000 2.163 111 I HA -0.198 3.973 4.170 0.002 0.000 0.243 111 I C 2.776 178.907 176.117 0.022 0.000 1.085 111 I CA 1.394 62.702 61.300 0.013 0.000 1.347 111 I CB -0.279 37.709 38.000 -0.021 0.000 1.044 111 I HN 0.261 nan 8.210 nan 0.000 0.408 112 E N -0.241 119.942 120.200 -0.028 0.000 2.153 112 E HA -0.276 4.075 4.350 0.002 0.000 0.194 112 E C 1.907 178.545 176.600 0.064 0.000 0.988 112 E CA 1.509 57.904 56.400 -0.009 0.000 0.811 112 E CB -0.249 29.428 29.700 -0.038 0.000 0.746 112 E HN 0.633 nan 8.360 nan 0.000 0.466 113 W N 1.745 122.995 121.300 -0.083 0.000 2.381 113 W HA -0.151 4.510 4.660 0.002 0.000 0.301 113 W C 2.397 178.932 176.519 0.027 0.000 1.205 113 W CA 1.980 59.356 57.345 0.051 0.000 1.285 113 W CB -0.158 29.466 29.460 0.272 0.000 1.133 113 W HN 0.007 nan 8.180 nan 0.000 0.521 114 A N 0.553 123.545 122.820 0.287 0.000 1.902 114 A HA -0.188 4.133 4.320 0.002 0.000 0.217 114 A C 1.984 179.496 177.584 -0.121 0.000 1.181 114 A CA 2.024 54.100 52.037 0.066 0.000 0.623 114 A CB -1.001 18.110 19.000 0.186 0.000 0.818 114 A HN 0.410 nan 8.150 nan 0.000 0.443 115 I N -0.240 120.290 120.570 -0.066 0.000 2.142 115 I HA -0.290 3.882 4.170 0.002 0.000 0.240 115 I C 3.007 179.040 176.117 -0.139 0.000 1.078 115 I CA 1.118 62.367 61.300 -0.084 0.000 1.343 115 I CB -0.442 37.527 38.000 -0.051 0.000 1.046 115 I HN 0.352 nan 8.210 nan 0.000 0.405 116 A N 0.542 123.268 122.820 -0.157 0.000 1.948 116 A HA -0.217 4.104 4.320 0.002 0.000 0.220 116 A C 1.847 179.257 177.584 -0.291 0.000 1.177 116 A CA 1.868 53.790 52.037 -0.191 0.000 0.636 116 A CB -0.666 18.231 19.000 -0.171 0.000 0.815 116 A HN 0.493 nan 8.150 nan 0.000 0.449 117 N N 0.170 118.588 118.700 -0.470 0.000 2.313 117 N HA 0.023 4.764 4.740 0.002 0.000 0.207 117 N C -0.722 174.545 175.510 -0.406 0.000 1.141 117 N CA 0.369 53.083 53.050 -0.560 0.000 0.830 117 N CB -0.320 37.517 38.487 -1.083 0.000 1.008 117 N HN 0.612 nan 8.380 nan 0.000 0.481 118 N N 0.314 118.853 118.700 -0.268 0.000 2.740 118 N HA -0.150 4.591 4.740 0.002 0.000 0.248 118 N C -0.593 174.803 175.510 -0.191 0.000 1.062 118 N CA 0.183 53.121 53.050 -0.186 0.000 0.704 118 N CB -0.557 37.844 38.487 -0.143 0.000 0.968 118 N HN 0.163 nan 8.380 nan 0.000 0.547 119 M N 0.638 120.117 119.600 -0.202 0.000 2.243 119 M HA 0.072 4.553 4.480 0.002 0.000 0.341 119 M C 1.378 177.644 176.300 -0.057 0.000 1.130 119 M CA 0.509 55.719 55.300 -0.151 0.000 1.162 119 M CB 0.406 32.947 32.600 -0.097 0.000 1.497 119 M HN 0.109 nan 8.290 nan 0.000 0.456 120 D N 1.066 121.458 120.400 -0.013 0.000 2.216 120 D HA 0.093 4.734 4.640 0.002 0.000 0.208 120 D C 0.032 176.357 176.300 0.041 0.000 0.960 120 D CA 1.035 55.048 54.000 0.021 0.000 0.861 120 D CB 0.691 41.515 40.800 0.040 0.000 0.985 120 D HN 0.302 nan 8.370 nan 0.000 0.493 121 V N 1.573 121.520 119.914 0.055 0.000 2.760 121 V HA 0.388 4.509 4.120 0.002 0.000 0.309 121 V C -0.379 175.762 176.094 0.079 0.000 1.077 121 V CA -0.742 61.599 62.300 0.068 0.000 0.910 121 V CB 2.944 34.815 31.823 0.080 0.000 1.008 121 V HN -0.081 nan 8.190 nan 0.000 0.424 122 I N 3.312 123.929 120.570 0.077 0.000 2.433 122 I HA 0.465 4.636 4.170 0.002 0.000 0.292 122 I C -0.506 175.665 176.117 0.090 0.000 1.001 122 I CA -0.465 60.890 61.300 0.091 0.000 1.119 122 I CB 2.062 40.111 38.000 0.081 0.000 1.289 122 I HN 0.737 nan 8.210 nan 0.000 0.438 123 N N 6.830 125.590 118.700 0.101 0.000 2.407 123 N HA 0.518 5.259 4.740 0.002 0.000 0.277 123 N C -1.297 174.275 175.510 0.102 0.000 0.995 123 N CA -0.491 52.616 53.050 0.095 0.000 0.903 123 N CB 1.203 39.745 38.487 0.090 0.000 1.218 123 N HN 0.504 nan 8.380 nan 0.000 0.487 124 M N 2.541 122.199 119.600 0.097 0.000 2.006 124 M HA 0.228 4.709 4.480 0.002 0.000 0.314 124 M C -0.532 175.836 176.300 0.113 0.000 0.926 124 M CA -0.434 54.928 55.300 0.104 0.000 0.906 124 M CB 1.429 34.083 32.600 0.091 0.000 1.422 124 M HN 0.440 nan 8.290 nan 0.000 0.397 125 S N 4.904 120.690 115.700 0.144 0.000 3.812 125 S HA 0.489 4.960 4.470 0.002 0.000 0.195 125 S C -0.624 174.102 174.600 0.210 0.000 1.460 125 S CA -0.517 57.793 58.200 0.182 0.000 1.052 125 S CB -0.860 62.458 63.200 0.198 0.000 1.385 125 S HN 0.566 nan 8.310 nan 0.000 0.490 126 L N -2.306 118.995 121.223 0.130 0.000 2.789 126 L HA 0.985 5.327 4.340 0.002 0.000 0.258 126 L C -0.643 176.280 176.870 0.089 0.000 0.966 126 L CA -0.791 54.104 54.840 0.091 0.000 0.916 126 L CB 0.856 42.965 42.059 0.085 0.000 1.475 126 L HN 0.117 nan 8.230 nan 0.000 0.418 127 G N -1.005 107.846 108.800 0.086 0.000 2.702 127 G HA2 0.689 4.650 3.960 0.002 0.000 0.296 127 G HA3 0.689 4.650 3.960 0.002 0.000 0.296 127 G C -1.269 173.710 174.900 0.131 0.000 1.463 127 G CA -0.121 45.046 45.100 0.112 0.000 0.890 127 G HN 0.995 nan 8.290 nan 0.000 0.534 128 G N 0.128 109.066 108.800 0.230 0.000 2.454 128 G HA2 0.734 4.696 3.960 0.002 0.000 0.329 128 G HA3 0.734 4.696 3.960 0.002 0.000 0.329 128 G C -1.209 173.813 174.900 0.203 0.000 1.177 128 G CA -1.458 43.753 45.100 0.186 0.000 0.951 128 G HN 0.392 nan 8.290 nan 0.000 0.485 129 P HA 0.026 nan 4.420 nan 0.000 0.231 129 P C 0.508 177.953 177.300 0.242 0.000 1.168 129 P CA 0.469 63.650 63.100 0.135 0.000 0.779 129 P CB 0.384 32.111 31.700 0.046 0.000 0.844 130 S N -1.343 114.453 115.700 0.159 0.000 2.536 130 S HA 0.743 5.214 4.470 0.002 0.000 0.298 130 S C 0.230 174.711 174.600 -0.199 0.000 1.083 130 S CA -0.666 57.537 58.200 0.005 0.000 0.995 130 S CB 2.141 65.324 63.200 -0.029 0.000 1.058 130 S HN 0.127 nan 8.310 nan 0.000 0.488 131 G N 0.474 108.847 108.800 -0.711 0.000 2.642 131 G HA2 0.765 4.726 3.960 0.002 0.000 0.291 131 G HA3 0.765 4.726 3.960 0.002 0.000 0.291 131 G C -0.608 174.205 174.900 -0.146 0.000 1.345 131 G CA -0.522 44.206 45.100 -0.621 0.000 1.043 131 G HN 1.661 nan 8.290 nan 0.000 0.528 132 S N -2.809 112.857 115.700 -0.057 0.000 2.547 132 S HA 0.576 5.047 4.470 0.002 0.000 0.270 132 S C 0.757 175.317 174.600 -0.066 0.000 1.150 132 S CA 0.359 58.541 58.200 -0.030 0.000 0.850 132 S CB 1.332 64.546 63.200 0.023 0.000 1.118 132 S HN 1.581 nan 8.310 nan 0.000 0.461 133 A N 1.879 124.662 122.820 -0.062 0.000 1.940 133 A HA 0.211 4.532 4.320 0.002 0.000 0.219 133 A C 2.262 179.778 177.584 -0.113 0.000 1.176 133 A CA 2.112 54.096 52.037 -0.087 0.000 0.631 133 A CB -1.483 17.483 19.000 -0.056 0.000 0.814 133 A HN 1.683 nan 8.150 nan 0.000 0.446 134 A N -0.893 121.876 122.820 -0.086 0.000 1.969 134 A HA 0.082 4.403 4.320 0.002 0.000 0.218 134 A C 2.086 179.590 177.584 -0.132 0.000 1.169 134 A CA 1.586 53.569 52.037 -0.090 0.000 0.635 134 A CB -0.442 18.526 19.000 -0.054 0.000 0.810 134 A HN 0.664 nan 8.150 nan 0.000 0.445 135 L N -0.075 121.050 121.223 -0.163 0.000 2.068 135 L HA 0.006 4.347 4.340 0.002 0.000 0.204 135 L C 2.217 178.934 176.870 -0.255 0.000 1.076 135 L CA 2.544 57.264 54.840 -0.200 0.000 0.753 135 L CB -0.610 41.308 42.059 -0.236 0.000 0.910 135 L HN 0.406 nan 8.230 nan 0.000 0.439 136 K N -0.409 119.726 120.400 -0.441 0.000 2.063 136 K HA -0.172 4.150 4.320 0.002 0.000 0.208 136 K C 1.995 178.361 176.600 -0.390 0.000 1.048 136 K CA 1.397 57.211 56.287 -0.789 0.000 0.928 136 K CB -0.281 31.747 32.500 -0.786 0.000 0.713 136 K HN 0.446 nan 8.250 nan 0.000 0.442 137 A N 1.189 123.860 122.820 -0.247 0.000 1.873 137 A HA -0.196 4.126 4.320 0.002 0.000 0.218 137 A C 2.395 179.900 177.584 -0.131 0.000 1.193 137 A CA 2.245 54.188 52.037 -0.156 0.000 0.629 137 A CB -1.153 17.779 19.000 -0.112 0.000 0.826 137 A HN 0.520 nan 8.150 nan 0.000 0.447 138 A N -0.234 122.510 122.820 -0.126 0.000 1.883 138 A HA -0.057 4.264 4.320 0.002 0.000 0.217 138 A C 2.398 179.937 177.584 -0.076 0.000 1.186 138 A CA 2.801 54.782 52.037 -0.092 0.000 0.624 138 A CB -1.392 17.554 19.000 -0.090 0.000 0.822 138 A HN 1.235 nan 8.150 nan 0.000 0.444 139 V N -1.895 117.966 119.914 -0.089 0.000 2.358 139 V HA -0.174 3.947 4.120 0.002 0.000 0.246 139 V C 1.793 177.856 176.094 -0.052 0.000 1.047 139 V CA 2.363 64.637 62.300 -0.044 0.000 1.035 139 V CB -1.025 30.805 31.823 0.011 0.000 0.658 139 V HN 0.376 nan 8.190 nan 0.000 0.452 140 D N 0.666 121.008 120.400 -0.098 0.000 2.144 140 D HA -0.151 4.490 4.640 0.002 0.000 0.199 140 D C 2.117 178.385 176.300 -0.054 0.000 0.984 140 D CA 1.973 55.927 54.000 -0.078 0.000 0.834 140 D CB -0.212 40.524 40.800 -0.108 0.000 0.955 140 D HN 0.598 nan 8.370 nan 0.000 0.465 141 K N 0.464 120.828 120.400 -0.059 0.000 2.057 141 K HA -0.041 4.280 4.320 0.002 0.000 0.206 141 K C 1.993 178.572 176.600 -0.034 0.000 1.050 141 K CA 1.051 57.311 56.287 -0.046 0.000 0.935 141 K CB 0.015 32.486 32.500 -0.049 0.000 0.715 141 K HN 0.013 nan 8.250 nan 0.000 0.439 142 A N 0.657 123.459 122.820 -0.030 0.000 1.865 142 A HA -0.144 4.178 4.320 0.002 0.000 0.217 142 A C 2.228 179.806 177.584 -0.011 0.000 1.191 142 A CA 1.894 53.920 52.037 -0.018 0.000 0.623 142 A CB -0.848 18.148 19.000 -0.006 0.000 0.826 142 A HN 0.159 nan 8.150 nan 0.000 0.444 143 V N -0.085 119.824 119.914 -0.008 0.000 2.343 143 V HA -0.255 3.866 4.120 0.002 0.000 0.247 143 V C 3.014 179.103 176.094 -0.008 0.000 1.051 143 V CA 1.969 64.268 62.300 -0.002 0.000 1.036 143 V CB -1.309 30.515 31.823 0.002 0.000 0.654 143 V HN 0.626 nan 8.190 nan 0.000 0.451 144 A N -0.546 122.265 122.820 -0.016 0.000 2.019 144 A HA -0.151 4.170 4.320 0.002 0.000 0.219 144 A C 2.260 179.834 177.584 -0.016 0.000 1.164 144 A CA 1.943 53.969 52.037 -0.017 0.000 0.644 144 A CB -0.416 18.570 19.000 -0.023 0.000 0.805 144 A HN 0.521 nan 8.150 nan 0.000 0.449 145 S N -1.786 113.904 115.700 -0.017 0.000 2.605 145 S HA 0.388 4.859 4.470 0.002 0.000 0.217 145 S C 1.345 175.937 174.600 -0.013 0.000 0.958 145 S CA 0.719 58.907 58.200 -0.019 0.000 0.919 145 S CB 0.232 63.415 63.200 -0.028 0.000 0.780 145 S HN 1.503 nan 8.310 nan 0.000 0.507 146 G N 0.846 109.644 108.800 -0.004 0.000 2.195 146 G HA2 -0.241 3.721 3.960 0.002 0.000 0.224 146 G HA3 -0.241 3.721 3.960 0.002 0.000 0.224 146 G C 0.141 175.049 174.900 0.014 0.000 0.990 146 G CA -0.115 44.989 45.100 0.007 0.000 0.639 146 G HN 0.399 nan 8.290 nan 0.000 0.514 147 V N 1.389 121.307 119.914 0.007 0.000 2.715 147 V HA 0.451 4.572 4.120 0.002 0.000 0.299 147 V C 1.087 177.198 176.094 0.028 0.000 1.054 147 V CA -0.412 61.898 62.300 0.015 0.000 1.077 147 V CB 1.770 33.597 31.823 0.007 0.000 0.972 147 V HN 0.289 nan 8.190 nan 0.000 0.484 148 V N 5.350 125.289 119.914 0.041 0.000 2.385 148 V HA 0.276 4.398 4.120 0.002 0.000 0.269 148 V C -0.022 176.103 176.094 0.051 0.000 1.043 148 V CA -0.334 61.996 62.300 0.050 0.000 0.906 148 V CB 1.293 33.154 31.823 0.064 0.000 0.995 148 V HN 0.626 nan 8.190 nan 0.000 0.467 149 V N 6.136 126.079 119.914 0.049 0.000 2.357 149 V HA 0.513 4.635 4.120 0.002 0.000 0.284 149 V C -0.100 176.029 176.094 0.059 0.000 1.018 149 V CA -0.548 61.785 62.300 0.055 0.000 0.841 149 V CB 1.520 33.373 31.823 0.051 0.000 0.991 149 V HN 0.590 nan 8.190 nan 0.000 0.437 150 V N 3.292 123.245 119.914 0.065 0.000 2.628 150 V HA 0.979 5.101 4.120 0.002 0.000 0.306 150 V C 0.203 176.337 176.094 0.067 0.000 1.045 150 V CA -0.428 61.910 62.300 0.064 0.000 0.905 150 V CB 1.694 33.559 31.823 0.070 0.000 0.997 150 V HN 1.079 nan 8.190 nan 0.000 0.436 151 A N 2.597 125.452 122.820 0.059 0.000 2.549 151 A HA 0.921 5.242 4.320 0.002 0.000 0.297 151 A C -0.290 177.325 177.584 0.051 0.000 1.061 151 A CA -0.263 51.810 52.037 0.060 0.000 0.690 151 A CB 1.551 20.582 19.000 0.052 0.000 1.287 151 A HN 1.564 nan 8.150 nan 0.000 0.402 152 A N 0.466 123.325 122.820 0.065 0.000 2.462 152 A HA 0.544 4.865 4.320 0.002 0.000 0.243 152 A C 1.293 178.893 177.584 0.027 0.000 1.076 152 A CA 0.400 52.476 52.037 0.065 0.000 0.773 152 A CB 0.086 19.142 19.000 0.094 0.000 1.010 152 A HN 2.188 nan 8.150 nan 0.000 0.493 153 A N 1.845 124.669 122.820 0.008 0.000 2.016 153 A HA 0.484 4.805 4.320 0.002 0.000 0.217 153 A C 1.385 178.944 177.584 -0.041 0.000 1.162 153 A CA 1.462 53.472 52.037 -0.045 0.000 0.662 153 A CB -0.746 18.209 19.000 -0.075 0.000 0.812 153 A HN 2.794 nan 8.150 nan 0.000 0.450 154 G N -1.294 107.516 108.800 0.016 0.000 2.459 154 G HA2 0.054 4.016 3.960 0.002 0.000 0.685 154 G HA3 0.054 4.016 3.960 0.002 0.000 0.685 154 G C -0.994 173.960 174.900 0.089 0.000 1.303 154 G CA -0.320 44.797 45.100 0.028 0.000 0.907 154 G HN 0.223 nan 8.290 nan 0.000 0.632 155 N N 0.596 119.356 118.700 0.100 0.000 2.610 155 N HA 0.214 4.956 4.740 0.002 0.000 0.309 155 N C 0.633 176.221 175.510 0.131 0.000 1.536 155 N CA -0.315 52.858 53.050 0.205 0.000 0.954 155 N CB 1.198 39.747 38.487 0.105 0.000 1.310 155 N HN 0.551 nan 8.380 nan 0.000 0.502 156 E N 0.048 120.291 120.200 0.072 0.000 2.415 156 E HA 0.145 4.496 4.350 0.002 0.000 0.197 156 E C 1.407 178.035 176.600 0.046 0.000 1.007 156 E CA 0.090 56.514 56.400 0.040 0.000 0.890 156 E CB 0.404 30.104 29.700 -0.000 0.000 0.891 156 E HN 0.472 nan 8.360 nan 0.000 0.496 157 G N 1.534 110.362 108.800 0.047 0.000 2.512 157 G HA2 -0.297 3.664 3.960 0.002 0.000 0.254 157 G HA3 -0.297 3.664 3.960 0.002 0.000 0.254 157 G C 0.234 175.156 174.900 0.038 0.000 1.199 157 G CA 0.277 45.400 45.100 0.040 0.000 0.941 157 G HN 0.359 nan 8.290 nan 0.000 0.569 158 T N -2.981 111.624 114.554 0.086 0.000 2.895 158 T HA 0.705 5.057 4.350 0.002 0.000 0.283 158 T C -0.093 174.668 174.700 0.101 0.000 1.014 158 T CA 0.580 62.765 62.100 0.141 0.000 1.037 158 T CB 2.011 71.029 68.868 0.250 0.000 1.006 158 T HN 1.889 nan 8.240 nan 0.000 0.468 159 S N 1.616 117.380 115.700 0.108 0.000 2.423 159 S HA 0.577 5.048 4.470 0.002 0.000 0.213 159 S C 0.793 175.443 174.600 0.084 0.000 1.131 159 S CA 0.325 58.571 58.200 0.076 0.000 1.155 159 S CB -0.390 62.839 63.200 0.048 0.000 1.202 159 S HN 1.844 nan 8.310 nan 0.000 0.441 160 G N 3.662 112.507 108.800 0.076 0.000 2.601 160 G HA2 -0.308 3.654 3.960 0.002 0.000 0.306 160 G HA3 -0.308 3.654 3.960 0.002 0.000 0.306 160 G C 0.559 175.493 174.900 0.056 0.000 1.172 160 G CA 0.741 45.874 45.100 0.055 0.000 0.966 160 G HN 1.757 nan 8.290 nan 0.000 0.542 161 S N -0.622 115.101 115.700 0.038 0.000 2.855 161 S HA 0.668 5.139 4.470 0.002 0.000 0.249 161 S C 0.158 174.816 174.600 0.095 0.000 1.033 161 S CA 0.803 58.994 58.200 -0.015 0.000 1.038 161 S CB 0.990 64.145 63.200 -0.074 0.000 0.960 161 S HN 0.873 nan 8.310 nan 0.000 0.548 162 S N 2.092 117.879 115.700 0.146 0.000 2.608 162 S HA 0.611 5.082 4.470 0.002 0.000 0.291 162 S C 0.103 174.781 174.600 0.129 0.000 1.146 162 S CA -0.496 57.783 58.200 0.132 0.000 1.043 162 S CB 1.630 64.866 63.200 0.060 0.000 1.037 162 S HN 0.452 nan 8.310 nan 0.000 0.520 163 S N 0.984 116.697 115.700 0.021 0.000 2.564 163 S HA 0.241 4.712 4.470 0.002 0.000 0.278 163 S C 0.995 175.513 174.600 -0.137 0.000 1.333 163 S CA -0.121 57.985 58.200 -0.157 0.000 1.048 163 S CB 0.275 63.359 63.200 -0.193 0.000 0.900 163 S HN 0.853 nan 8.310 nan 0.000 0.505 164 T N 1.143 115.585 114.554 -0.188 0.000 3.084 164 T HA 0.260 4.611 4.350 0.002 0.000 0.270 164 T C 0.082 174.680 174.700 -0.170 0.000 1.008 164 T CA -0.311 61.708 62.100 -0.134 0.000 0.900 164 T CB -0.214 68.601 68.868 -0.087 0.000 1.084 164 T HN 0.341 nan 8.240 nan 0.000 0.538 165 V N 2.669 122.438 119.914 -0.242 0.000 2.485 165 V HA 0.518 4.640 4.120 0.002 0.000 0.287 165 V C 1.420 177.322 176.094 -0.319 0.000 1.022 165 V CA -0.061 62.084 62.300 -0.258 0.000 1.067 165 V CB 0.299 31.944 31.823 -0.297 0.000 0.967 165 V HN 0.631 nan 8.190 nan 0.000 0.479 166 G N 3.910 112.569 108.800 -0.236 0.000 2.535 166 G HA2 0.437 4.398 3.960 0.002 0.000 0.282 166 G HA3 0.437 4.398 3.960 0.002 0.000 0.282 166 G C -1.096 173.592 174.900 -0.353 0.000 1.350 166 G CA -0.402 44.561 45.100 -0.228 0.000 1.039 166 G HN 0.541 nan 8.290 nan 0.000 0.509 167 Y N -0.561 119.664 120.300 -0.126 0.000 2.457 167 Y HA 0.368 4.920 4.550 0.003 0.000 0.333 167 Y C -1.120 174.739 175.900 -0.069 0.000 1.119 167 Y CA -2.069 55.901 58.100 -0.218 0.000 1.143 167 Y CB 2.247 40.553 38.460 -0.258 0.000 1.230 167 Y HN 0.302 nan 8.280 nan 0.000 0.469 168 P HA -0.078 nan 4.420 nan 0.000 0.237 168 P C 0.958 178.242 177.300 -0.027 0.000 1.178 168 P CA 1.236 64.403 63.100 0.110 0.000 0.766 168 P CB 0.052 31.884 31.700 0.220 0.000 0.876 169 A N 1.329 124.110 122.820 -0.064 0.000 1.997 169 A HA -0.247 4.075 4.320 0.002 0.000 0.221 169 A C 2.370 179.839 177.584 -0.192 0.000 1.172 169 A CA 2.078 54.058 52.037 -0.095 0.000 0.645 169 A CB -1.325 17.618 19.000 -0.095 0.000 0.813 169 A HN 0.182 nan 8.150 nan 0.000 0.454 170 K N -1.653 118.498 120.400 -0.414 0.000 2.147 170 K HA -0.109 4.212 4.320 0.002 0.000 0.205 170 K C -0.386 176.047 176.600 -0.278 0.000 1.049 170 K CA 0.451 56.433 56.287 -0.507 0.000 0.936 170 K CB -0.212 31.667 32.500 -1.035 0.000 0.722 170 K HN 0.504 nan 8.250 nan 0.000 0.446 171 Y N 1.440 121.745 120.300 0.010 0.000 2.610 171 Y HA -0.010 4.542 4.550 0.002 0.000 0.332 171 Y C -1.384 174.518 175.900 0.004 0.000 1.201 171 Y CA -2.506 55.617 58.100 0.039 0.000 1.465 171 Y CB -0.035 38.462 38.460 0.062 0.000 1.283 171 Y HN 0.134 nan 8.280 nan 0.000 0.563 172 P HA -0.217 nan 4.420 nan 0.000 0.216 172 P C 1.335 178.677 177.300 0.070 0.000 1.150 172 P CA 2.166 65.314 63.100 0.081 0.000 0.837 172 P CB 0.056 31.794 31.700 0.063 0.000 0.786 173 S N -1.280 114.471 115.700 0.085 0.000 2.474 173 S HA -0.013 4.458 4.470 0.002 0.000 0.235 173 S C 0.972 175.608 174.600 0.061 0.000 0.997 173 S CA 0.258 58.491 58.200 0.055 0.000 0.949 173 S CB -1.125 62.095 63.200 0.033 0.000 0.766 173 S HN -0.063 nan 8.310 nan 0.000 0.517 174 V N 2.215 122.182 119.914 0.088 0.000 2.481 174 V HA 0.390 4.511 4.120 0.002 0.000 0.286 174 V C 0.129 176.250 176.094 0.045 0.000 1.042 174 V CA -0.858 61.487 62.300 0.076 0.000 0.928 174 V CB 1.375 33.263 31.823 0.108 0.000 0.986 174 V HN 0.400 nan 8.190 nan 0.000 0.462 175 I N 4.470 125.063 120.570 0.040 0.000 2.347 175 I HA 0.320 4.491 4.170 0.002 0.000 0.294 175 I C 0.795 176.923 176.117 0.018 0.000 1.090 175 I CA 0.165 61.482 61.300 0.028 0.000 1.314 175 I CB 0.775 38.797 38.000 0.037 0.000 1.423 175 I HN 0.712 nan 8.210 nan 0.000 0.503 176 A N 7.267 130.084 122.820 -0.006 0.000 2.309 176 A HA 0.581 4.902 4.320 0.002 0.000 0.290 176 A C -0.260 177.312 177.584 -0.020 0.000 1.206 176 A CA -0.339 51.681 52.037 -0.027 0.000 0.850 176 A CB 0.463 19.419 19.000 -0.073 0.000 1.118 176 A HN 0.478 nan 8.150 nan 0.000 0.523 177 V N 2.919 122.831 119.914 -0.003 0.000 2.417 177 V HA 0.651 4.772 4.120 0.002 0.000 0.291 177 V C 0.948 177.042 176.094 -0.000 0.000 1.024 177 V CA -0.090 62.215 62.300 0.009 0.000 0.861 177 V CB 1.497 33.346 31.823 0.043 0.000 0.985 177 V HN 1.101 nan 8.190 nan 0.000 0.436 178 G N 2.597 111.385 108.800 -0.020 0.000 2.488 178 G HA2 0.707 4.668 3.960 0.002 0.000 0.318 178 G HA3 0.707 4.668 3.960 0.002 0.000 0.318 178 G C -0.586 174.302 174.900 -0.019 0.000 1.188 178 G CA -0.361 44.712 45.100 -0.045 0.000 0.944 178 G HN 1.084 nan 8.290 nan 0.000 0.495 179 A N -0.294 122.494 122.820 -0.052 0.000 2.303 179 A HA 0.706 5.027 4.320 0.002 0.000 0.320 179 A C -0.065 177.460 177.584 -0.098 0.000 1.192 179 A CA -0.501 51.517 52.037 -0.030 0.000 0.821 179 A CB 1.137 20.179 19.000 0.070 0.000 1.188 179 A HN 1.801 nan 8.150 nan 0.000 0.492 180 V N 0.514 120.416 119.914 -0.020 0.000 2.919 180 V HA 0.800 4.921 4.120 0.002 0.000 0.316 180 V C -0.326 175.812 176.094 0.073 0.000 1.077 180 V CA -0.856 61.452 62.300 0.014 0.000 0.977 180 V CB 1.655 33.517 31.823 0.065 0.000 1.039 180 V HN 0.919 nan 8.190 nan 0.000 0.441 181 D N 1.663 122.113 120.400 0.083 0.000 2.478 181 D HA 0.271 4.912 4.640 0.002 0.000 0.274 181 D C 1.444 177.832 176.300 0.146 0.000 1.234 181 D CA 0.147 54.228 54.000 0.135 0.000 1.069 181 D CB 0.543 41.383 40.800 0.066 0.000 1.113 181 D HN 0.745 nan 8.370 nan 0.000 0.571 182 S N -1.245 114.463 115.700 0.014 0.000 2.442 182 S HA -0.174 4.297 4.470 0.002 0.000 0.236 182 S C 1.530 176.110 174.600 -0.033 0.000 1.007 182 S CA 0.935 59.069 58.200 -0.110 0.000 0.965 182 S CB -0.932 61.910 63.200 -0.597 0.000 0.773 182 S HN 0.578 nan 8.310 nan 0.000 0.504 183 S N 1.108 116.794 115.700 -0.024 0.000 2.660 183 S HA 0.254 4.725 4.470 0.002 0.000 0.227 183 S C 0.359 174.968 174.600 0.016 0.000 0.948 183 S CA -0.178 58.016 58.200 -0.010 0.000 0.948 183 S CB -0.690 62.499 63.200 -0.018 0.000 0.779 183 S HN 0.386 nan 8.310 nan 0.000 0.487 184 N N 0.467 119.191 118.700 0.040 0.000 2.732 184 N HA -0.183 4.558 4.740 0.002 0.000 0.250 184 N C -0.173 175.387 175.510 0.084 0.000 1.097 184 N CA 1.568 54.650 53.050 0.053 0.000 0.812 184 N CB -1.381 37.119 38.487 0.023 0.000 1.148 184 N HN 0.764 nan 8.380 nan 0.000 0.572 185 Q N 1.198 121.044 119.800 0.077 0.000 2.293 185 Q HA 0.285 4.626 4.340 0.002 0.000 0.251 185 Q C 0.229 176.290 176.000 0.101 0.000 0.930 185 Q CA -0.451 55.421 55.803 0.114 0.000 0.893 185 Q CB 0.786 29.556 28.738 0.053 0.000 1.215 185 Q HN 0.286 nan 8.270 nan 0.000 0.425 186 R N 2.318 122.889 120.500 0.117 0.000 2.537 186 R HA 0.351 4.692 4.340 0.002 0.000 0.280 186 R C -0.831 175.353 176.300 -0.193 0.000 1.058 186 R CA 0.258 56.276 56.100 -0.136 0.000 1.057 186 R CB 0.225 30.245 30.300 -0.466 0.000 0.973 186 R HN 0.752 nan 8.270 nan 0.000 0.438 187 A N 3.178 125.802 122.820 -0.327 0.000 2.440 187 A HA 0.081 4.402 4.320 0.002 0.000 0.251 187 A C 1.397 178.663 177.584 -0.529 0.000 1.089 187 A CA 0.267 51.993 52.037 -0.517 0.000 0.779 187 A CB 0.516 18.861 19.000 -1.091 0.000 1.022 187 A HN 1.021 nan 8.150 nan 0.000 0.492 188 S N 2.221 117.740 115.700 -0.301 0.000 2.400 188 S HA -0.240 4.232 4.470 0.002 0.000 0.232 188 S C 1.435 175.970 174.600 -0.108 0.000 1.025 188 S CA 1.891 60.005 58.200 -0.143 0.000 0.993 188 S CB -0.850 62.338 63.200 -0.020 0.000 0.808 188 S HN 1.243 nan 8.310 nan 0.000 0.478 189 F N 2.154 122.107 119.950 0.005 0.000 2.558 189 F HA 0.405 4.934 4.527 0.002 0.000 0.298 189 F C 1.077 176.870 175.800 -0.012 0.000 1.119 189 F CA -0.205 57.795 58.000 0.000 0.000 1.451 189 F CB -1.192 37.811 39.000 0.005 0.000 1.091 189 F HN 0.132 nan 8.300 nan 0.000 0.563 190 S N 1.381 116.795 115.700 -0.476 0.000 2.544 190 S HA 0.103 4.574 4.470 0.002 0.000 0.290 190 S C 0.508 175.044 174.600 -0.106 0.000 1.276 190 S CA -0.395 57.666 58.200 -0.232 0.000 1.075 190 S CB -0.102 62.877 63.200 -0.367 0.000 0.849 190 S HN 0.399 nan 8.310 nan 0.000 0.494 191 S N 2.815 118.481 115.700 -0.058 0.000 2.568 191 S HA 0.329 4.800 4.470 0.002 0.000 0.282 191 S C 0.129 174.589 174.600 -0.233 0.000 1.338 191 S CA -0.369 57.760 58.200 -0.117 0.000 1.045 191 S CB 0.623 63.758 63.200 -0.108 0.000 0.873 191 S HN 0.779 nan 8.310 nan 0.000 0.516 192 V N -0.075 119.636 119.914 -0.338 0.000 3.103 192 V HA 1.104 5.225 4.120 0.002 0.000 0.318 192 V C 0.236 175.764 176.094 -0.942 0.000 1.114 192 V CA -0.074 61.824 62.300 -0.669 0.000 1.020 192 V CB 1.109 32.481 31.823 -0.751 0.000 1.085 192 V HN 1.223 nan 8.190 nan 0.000 0.446 193 G N 1.284 109.148 108.800 -1.560 0.000 2.326 193 G HA2 0.237 4.199 3.960 0.002 0.000 0.413 193 G HA3 0.237 4.199 3.960 0.002 0.000 0.413 193 G C -2.536 171.944 174.900 -0.701 0.000 1.444 193 G CA 0.008 44.338 45.100 -1.283 0.000 1.002 193 G HN 0.671 nan 8.290 nan 0.000 0.649 194 P HA -0.035 nan 4.420 nan 0.000 0.222 194 P C 0.887 178.121 177.300 -0.110 0.000 1.147 194 P CA 1.361 64.409 63.100 -0.086 0.000 0.790 194 P CB 0.220 31.928 31.700 0.014 0.000 0.780 195 E N -0.665 119.435 120.200 -0.166 0.000 2.481 195 E HA 0.025 4.376 4.350 0.002 0.000 0.195 195 E C 0.674 177.194 176.600 -0.133 0.000 1.047 195 E CA -0.135 56.182 56.400 -0.137 0.000 0.867 195 E CB -0.668 28.930 29.700 -0.170 0.000 0.858 195 E HN 0.137 nan 8.360 nan 0.000 0.513 196 L N 1.709 122.830 121.223 -0.171 0.000 2.513 196 L HA -0.011 4.331 4.340 0.002 0.000 0.272 196 L C 0.518 177.345 176.870 -0.072 0.000 1.187 196 L CA 0.699 55.454 54.840 -0.141 0.000 0.895 196 L CB 0.526 42.466 42.059 -0.197 0.000 1.147 196 L HN -0.034 nan 8.230 nan 0.000 0.483 197 D N 3.078 123.452 120.400 -0.044 0.000 2.468 197 D HA 0.130 4.771 4.640 0.002 0.000 0.243 197 D C 0.215 176.517 176.300 0.003 0.000 0.994 197 D CA 1.238 55.230 54.000 -0.012 0.000 0.932 197 D CB 0.387 41.186 40.800 -0.003 0.000 1.078 197 D HN 0.388 nan 8.370 nan 0.000 0.473 198 V N -2.362 117.554 119.914 0.004 0.000 3.156 198 V HA 0.674 4.795 4.120 0.002 0.000 0.310 198 V C -0.965 175.136 176.094 0.012 0.000 1.234 198 V CA -0.975 61.335 62.300 0.018 0.000 1.065 198 V CB 2.633 34.474 31.823 0.029 0.000 1.088 198 V HN -0.140 nan 8.190 nan 0.000 0.451 199 M N 1.192 120.806 119.600 0.023 0.000 2.591 199 M HA 0.955 5.436 4.480 0.002 0.000 0.306 199 M C -0.312 175.993 176.300 0.008 0.000 1.190 199 M CA -0.413 54.897 55.300 0.017 0.000 0.889 199 M CB 1.695 34.325 32.600 0.049 0.000 1.728 199 M HN 1.361 nan 8.290 nan 0.000 0.458 200 A N 1.909 124.719 122.820 -0.016 0.000 2.609 200 A HA 0.893 5.214 4.320 0.002 0.000 0.291 200 A C -2.916 174.583 177.584 -0.142 0.000 1.096 200 A CA -1.440 50.545 52.037 -0.087 0.000 0.684 200 A CB 1.316 20.278 19.000 -0.064 0.000 1.282 200 A HN 0.509 nan 8.150 nan 0.000 0.412 201 P HA 0.233 nan 4.420 nan 0.000 0.261 201 P C 0.704 177.916 177.300 -0.148 0.000 1.183 201 P CA 1.096 64.036 63.100 -0.267 0.000 0.761 201 P CB 0.684 32.032 31.700 -0.587 0.000 0.785 202 G N 1.900 110.743 108.800 0.071 0.000 3.815 202 G HA2 0.253 4.214 3.960 0.002 0.000 0.265 202 G HA3 0.253 4.214 3.960 0.002 0.000 0.265 202 G C -0.496 174.598 174.900 0.323 0.000 1.026 202 G CA 0.065 45.289 45.100 0.207 0.000 0.868 202 G HN 0.391 nan 8.290 nan 0.000 0.476 203 V N 0.428 120.532 119.914 0.317 0.000 2.495 203 V HA 0.594 4.716 4.120 0.002 0.000 0.298 203 V C 0.968 177.273 176.094 0.353 0.000 1.031 203 V CA -0.382 62.124 62.300 0.343 0.000 0.871 203 V CB 1.400 33.404 31.823 0.301 0.000 0.988 203 V HN 0.254 nan 8.190 nan 0.000 0.432 204 S N 3.313 119.183 115.700 0.284 0.000 3.614 204 S HA -0.134 4.338 4.470 0.002 0.000 0.360 204 S C 0.366 175.148 174.600 0.304 0.000 1.023 204 S CA 0.174 58.533 58.200 0.264 0.000 1.114 204 S CB -1.010 62.328 63.200 0.231 0.000 0.907 204 S HN 0.493 nan 8.310 nan 0.000 0.470 208 T N 1.382 115.790 114.554 -0.243 0.000 2.919 208 T HA 0.615 4.966 4.350 0.002 0.000 0.302 208 T C -0.148 174.430 174.700 -0.205 0.000 1.031 208 T CA -0.261 61.601 62.100 -0.396 0.000 1.127 208 T CB -0.140 68.275 68.868 -0.754 0.000 0.952 208 T HN 0.493 nan 8.240 nan 0.000 0.540 209 L N 3.052 124.186 121.223 -0.147 0.000 2.371 209 L HA 0.507 4.848 4.340 0.002 0.000 0.262 209 L C -2.471 174.444 176.870 0.074 0.000 1.006 209 L CA -3.091 51.754 54.840 0.009 0.000 0.818 209 L CB 2.554 44.617 42.059 0.006 0.000 1.354 209 L HN 0.407 nan 8.230 nan 0.000 0.415 210 P HA 0.018 nan 4.420 nan 0.000 0.266 210 P C 0.320 177.635 177.300 0.025 0.000 1.186 210 P CA 0.707 63.853 63.100 0.078 0.000 0.767 210 P CB 0.446 32.187 31.700 0.067 0.000 0.820 211 G N 2.666 111.460 108.800 -0.010 0.000 2.289 211 G HA2 -0.304 3.658 3.960 0.002 0.000 0.280 211 G HA3 -0.304 3.658 3.960 0.002 0.000 0.280 211 G C 0.404 175.208 174.900 -0.160 0.000 1.089 211 G CA 0.144 45.203 45.100 -0.068 0.000 0.939 211 G HN 0.775 nan 8.290 nan 0.000 0.499 212 N N -1.499 116.984 118.700 -0.361 0.000 2.705 212 N HA -0.189 4.552 4.740 0.002 0.000 0.255 212 N C 0.358 175.639 175.510 -0.381 0.000 1.008 212 N CA 2.178 54.844 53.050 -0.640 0.000 0.742 212 N CB -0.676 37.580 38.487 -0.386 0.000 0.906 212 N HN 1.007 nan 8.380 nan 0.000 0.541 213 K N -0.060 120.155 120.400 -0.309 0.000 2.331 213 K HA 0.640 4.961 4.320 0.002 0.000 0.238 213 K C -1.048 175.283 176.600 -0.447 0.000 1.058 213 K CA -0.628 55.542 56.287 -0.195 0.000 0.871 213 K CB 1.191 33.659 32.500 -0.054 0.000 1.292 213 K HN 0.110 nan 8.250 nan 0.000 0.470 214 Y N -1.094 119.254 120.300 0.080 0.000 2.479 214 Y HA 0.587 5.138 4.550 0.002 0.000 0.338 214 Y C 0.027 175.923 175.900 -0.007 0.000 1.055 214 Y CA -0.911 57.213 58.100 0.040 0.000 1.023 214 Y CB 2.792 41.272 38.460 0.033 0.000 1.287 214 Y HN 0.716 nan 8.280 nan 0.000 0.447 215 G N 0.416 109.269 108.800 0.088 0.000 2.677 215 G HA2 0.698 4.660 3.960 0.002 0.000 0.291 215 G HA3 0.698 4.660 3.960 0.002 0.000 0.291 215 G C -1.880 172.988 174.900 -0.054 0.000 1.435 215 G CA -0.739 44.333 45.100 -0.046 0.000 0.826 215 G HN 0.765 nan 8.290 nan 0.000 0.491 216 A N -0.038 122.734 122.820 -0.081 0.000 2.306 216 A HA 0.874 5.195 4.320 0.002 0.000 0.314 216 A C -1.481 176.038 177.584 -0.109 0.000 1.164 216 A CA -0.450 51.599 52.037 0.021 0.000 0.822 216 A CB 0.877 19.937 19.000 0.100 0.000 1.130 216 A HN 0.660 nan 8.150 nan 0.000 0.496 217 Y N -0.301 120.011 120.300 0.020 0.000 2.588 217 Y HA 0.620 5.171 4.550 0.002 0.000 0.343 217 Y C 0.144 176.049 175.900 0.009 0.000 1.065 217 Y CA -1.475 56.553 58.100 -0.119 0.000 1.038 217 Y CB 2.384 40.573 38.460 -0.451 0.000 1.297 217 Y HN 0.618 nan 8.280 nan 0.000 0.467 218 S N 0.333 116.119 115.700 0.144 0.000 2.521 218 S HA 0.918 5.389 4.470 0.002 0.000 0.295 218 S C -0.381 174.128 174.600 -0.153 0.000 1.098 218 S CA -0.438 57.814 58.200 0.087 0.000 0.999 218 S CB 2.021 65.277 63.200 0.094 0.000 1.034 218 S HN 1.101 nan 8.310 nan 0.000 0.483 219 G N 0.527 109.297 108.800 -0.049 0.000 2.358 219 G HA2 0.274 4.235 3.960 0.002 0.000 0.303 219 G HA3 0.274 4.235 3.960 0.002 0.000 0.303 219 G C 0.270 175.313 174.900 0.239 0.000 1.537 219 G CA -0.077 44.911 45.100 -0.187 0.000 0.928 219 G HN 0.703 nan 8.290 nan 0.000 0.656 220 T N -1.760 112.987 114.554 0.321 0.000 3.051 220 T HA 0.018 4.369 4.350 0.002 0.000 0.269 220 T C 2.233 177.035 174.700 0.171 0.000 1.127 220 T CA 2.059 64.312 62.100 0.255 0.000 1.107 220 T CB -0.007 68.981 68.868 0.200 0.000 0.898 220 T HN 0.454 nan 8.240 nan 0.000 0.517 221 S N 1.152 116.941 115.700 0.149 0.000 2.423 221 S HA 0.073 4.544 4.470 0.002 0.000 0.231 221 S C 1.670 176.336 174.600 0.109 0.000 1.014 221 S CA 1.016 59.297 58.200 0.135 0.000 0.965 221 S CB -0.364 62.950 63.200 0.190 0.000 0.785 221 S HN 0.393 nan 8.310 nan 0.000 0.495 222 M N 0.497 120.191 119.600 0.156 0.000 2.476 222 M HA 0.280 4.761 4.480 0.002 0.000 0.262 222 M C 1.972 178.445 176.300 0.289 0.000 1.111 222 M CA 0.454 55.883 55.300 0.215 0.000 1.127 222 M CB -0.459 32.302 32.600 0.269 0.000 1.376 222 M HN 0.285 nan 8.290 nan 0.000 0.465 223 A N -1.156 121.804 122.820 0.233 0.000 1.855 223 A HA -0.072 4.250 4.320 0.002 0.000 0.213 223 A C 2.292 180.003 177.584 0.211 0.000 1.195 223 A CA 1.693 53.853 52.037 0.204 0.000 0.610 223 A CB -1.114 17.958 19.000 0.120 0.000 0.837 223 A HN 0.377 nan 8.150 nan 0.000 0.444 224 S N 0.196 115.987 115.700 0.152 0.000 2.372 224 S HA -0.131 4.340 4.470 0.002 0.000 0.227 224 S C -0.019 174.652 174.600 0.118 0.000 1.044 224 S CA 1.945 60.216 58.200 0.119 0.000 1.050 224 S CB -0.908 62.352 63.200 0.100 0.000 0.901 224 S HN 0.490 nan 8.310 nan 0.000 0.447 225 P HA -0.123 nan 4.420 nan 0.000 0.218 225 P C 0.577 177.887 177.300 0.017 0.000 1.148 225 P CA 1.547 64.666 63.100 0.032 0.000 0.822 225 P CB -0.334 31.345 31.700 -0.035 0.000 0.784 226 H N -0.553 118.531 119.070 0.024 0.000 2.353 226 H HA -0.066 4.491 4.556 0.002 0.000 0.300 226 H C 2.073 177.418 175.328 0.030 0.000 1.090 226 H CA 1.350 57.407 56.048 0.016 0.000 1.327 226 H CB -0.939 28.824 29.762 0.000 0.000 1.383 226 H HN -0.096 nan 8.280 nan 0.000 0.508 227 V N 0.475 120.489 119.914 0.165 0.000 2.453 227 V HA -0.205 3.916 4.120 0.002 0.000 0.247 227 V C 2.512 178.661 176.094 0.092 0.000 1.048 227 V CA 1.423 63.788 62.300 0.110 0.000 1.049 227 V CB -0.865 31.012 31.823 0.089 0.000 0.672 227 V HN 0.576 nan 8.190 nan 0.000 0.457 228 A N 0.561 123.432 122.820 0.086 0.000 1.902 228 A HA -0.109 4.212 4.320 0.002 0.000 0.217 228 A C 2.396 180.024 177.584 0.073 0.000 1.181 228 A CA 2.008 54.090 52.037 0.076 0.000 0.623 228 A CB -1.126 17.916 19.000 0.071 0.000 0.818 228 A HN 0.520 nan 8.150 nan 0.000 0.443 229 G N -0.637 108.201 108.800 0.063 0.000 2.404 229 G HA2 0.050 4.011 3.960 0.002 0.000 0.215 229 G HA3 0.050 4.011 3.960 0.002 0.000 0.215 229 G C 1.775 176.721 174.900 0.077 0.000 1.174 229 G CA 1.362 46.499 45.100 0.062 0.000 0.780 229 G HN 0.793 nan 8.290 nan 0.000 0.537 230 A N 1.406 124.275 122.820 0.082 0.000 1.892 230 A HA 0.110 4.432 4.320 0.002 0.000 0.218 230 A C 2.837 180.470 177.584 0.082 0.000 1.188 230 A CA 2.593 54.678 52.037 0.079 0.000 0.631 230 A CB -0.946 18.103 19.000 0.082 0.000 0.822 230 A HN 0.886 nan 8.150 nan 0.000 0.447 231 A N -0.300 122.573 122.820 0.087 0.000 1.908 231 A HA 0.098 4.419 4.320 0.002 0.000 0.218 231 A C 2.515 180.151 177.584 0.088 0.000 1.181 231 A CA 2.337 54.431 52.037 0.094 0.000 0.627 231 A CB -1.039 18.015 19.000 0.090 0.000 0.818 231 A HN 1.164 nan 8.150 nan 0.000 0.445 232 A N -0.315 122.555 122.820 0.082 0.000 1.933 232 A HA -0.012 4.309 4.320 0.002 0.000 0.218 232 A C 2.166 179.794 177.584 0.074 0.000 1.175 232 A CA 1.449 53.533 52.037 0.079 0.000 0.628 232 A CB -0.555 18.495 19.000 0.083 0.000 0.814 232 A HN 0.485 nan 8.150 nan 0.000 0.444 233 L N -0.755 120.515 121.223 0.078 0.000 2.056 233 L HA -0.165 4.176 4.340 0.002 0.000 0.207 233 L C 2.491 179.363 176.870 0.003 0.000 1.078 233 L CA 1.289 56.173 54.840 0.073 0.000 0.749 233 L CB -0.619 41.487 42.059 0.079 0.000 0.901 233 L HN 0.354 nan 8.230 nan 0.000 0.433 234 I N -0.165 120.413 120.570 0.013 0.000 2.226 234 I HA -0.315 3.856 4.170 0.002 0.000 0.245 234 I C 2.461 178.539 176.117 -0.064 0.000 1.100 234 I CA 1.374 62.664 61.300 -0.016 0.000 1.374 234 I CB -0.213 37.852 38.000 0.108 0.000 1.057 234 I HN 0.200 nan 8.210 nan 0.000 0.413 235 L N 0.305 121.536 121.223 0.013 0.000 2.201 235 L HA -0.185 4.156 4.340 0.002 0.000 0.212 235 L C 2.748 179.601 176.870 -0.027 0.000 1.105 235 L CA 1.514 56.364 54.840 0.015 0.000 0.775 235 L CB -0.463 41.634 42.059 0.063 0.000 0.913 235 L HN 0.397 nan 8.230 nan 0.000 0.440 236 S N -0.592 115.099 115.700 -0.014 0.000 2.406 236 S HA -0.215 4.256 4.470 0.002 0.000 0.228 236 S C 1.980 176.566 174.600 -0.023 0.000 1.020 236 S CA 0.999 59.215 58.200 0.026 0.000 0.965 236 S CB -0.094 63.169 63.200 0.105 0.000 0.798 236 S HN 0.365 nan 8.310 nan 0.000 0.488 237 K N 0.513 120.742 120.400 -0.284 0.000 2.137 237 K HA 0.021 4.342 4.320 0.002 0.000 0.202 237 K C 0.280 176.393 176.600 -0.811 0.000 1.052 237 K CA 0.793 56.622 56.287 -0.764 0.000 0.961 237 K CB 0.064 31.776 32.500 -1.313 0.000 0.741 237 K HN 0.471 nan 8.250 nan 0.000 0.452 238 H N 0.649 119.397 119.070 -0.537 0.000 2.336 238 H HA 0.161 4.718 4.556 0.002 0.000 0.230 238 H C -2.128 172.982 175.328 -0.364 0.000 1.426 238 H CA -1.755 53.878 56.048 -0.691 0.000 1.359 238 H CB 1.416 30.143 29.762 -1.724 0.000 1.555 238 H HN 0.232 nan 8.280 nan 0.000 0.512 239 P HA -0.198 nan 4.420 nan 0.000 0.218 239 P C 1.344 178.677 177.300 0.055 0.000 1.146 239 P CA 1.121 64.218 63.100 -0.006 0.000 0.813 239 P CB 0.485 32.183 31.700 -0.004 0.000 0.778 240 N N -1.018 117.726 118.700 0.073 0.000 2.409 240 N HA -0.099 4.642 4.740 0.002 0.000 0.179 240 N C 0.175 175.848 175.510 0.272 0.000 1.032 240 N CA 0.156 53.294 53.050 0.147 0.000 0.898 240 N CB -0.382 38.191 38.487 0.142 0.000 0.971 240 N HN -0.022 nan 8.380 nan 0.000 0.441 241 W N 2.820 124.146 121.300 0.044 0.000 2.193 241 W HA 0.112 4.773 4.660 0.002 0.000 0.338 241 W C 1.177 177.701 176.519 0.008 0.000 1.310 241 W CA -0.541 56.811 57.345 0.011 0.000 1.243 241 W CB -0.186 29.270 29.460 -0.008 0.000 1.165 241 W HN -0.067 nan 8.180 nan 0.000 0.566 242 T N -0.008 114.643 114.554 0.162 0.000 2.816 242 T HA 0.066 4.417 4.350 0.002 0.000 0.282 242 T C 1.310 176.056 174.700 0.078 0.000 0.993 242 T CA -0.277 61.873 62.100 0.083 0.000 0.994 242 T CB 0.805 69.682 68.868 0.014 0.000 1.025 242 T HN 0.435 nan 8.240 nan 0.000 0.529 243 N N 0.881 119.614 118.700 0.055 0.000 2.149 243 N HA -0.138 4.603 4.740 0.002 0.000 0.188 243 N C 1.516 177.037 175.510 0.019 0.000 1.019 243 N CA 1.911 54.991 53.050 0.050 0.000 0.857 243 N CB -1.699 36.810 38.487 0.038 0.000 0.997 243 N HN 0.686 nan 8.380 nan 0.000 0.426 244 T N 1.174 115.721 114.554 -0.012 0.000 2.708 244 T HA -0.140 4.211 4.350 0.002 0.000 0.266 244 T C 1.890 176.537 174.700 -0.089 0.000 1.037 244 T CA 1.537 63.612 62.100 -0.042 0.000 1.146 244 T CB -0.263 68.573 68.868 -0.054 0.000 0.865 244 T HN 0.381 nan 8.240 nan 0.000 0.435 245 Q N 0.198 119.911 119.800 -0.145 0.000 2.079 245 Q HA -0.051 4.291 4.340 0.002 0.000 0.200 245 Q C 2.624 178.474 176.000 -0.250 0.000 0.974 245 Q CA 1.048 56.656 55.803 -0.325 0.000 0.840 245 Q CB -0.425 27.969 28.738 -0.573 0.000 0.898 245 Q HN 0.326 nan 8.270 nan 0.000 0.430 246 V N 1.068 120.975 119.914 -0.011 0.000 2.255 246 V HA -0.319 3.802 4.120 0.002 0.000 0.247 246 V C 2.379 178.511 176.094 0.063 0.000 1.051 246 V CA 2.159 64.548 62.300 0.149 0.000 1.018 246 V CB -0.604 31.331 31.823 0.186 0.000 0.641 246 V HN 0.337 nan 8.190 nan 0.000 0.445 247 R N -0.103 120.411 120.500 0.024 0.000 2.080 247 R HA -0.177 4.164 4.340 0.002 0.000 0.236 247 R C 2.568 178.862 176.300 -0.009 0.000 1.137 247 R CA 2.046 58.155 56.100 0.015 0.000 0.943 247 R CB -0.425 29.880 30.300 0.008 0.000 0.846 247 R HN 0.510 nan 8.270 nan 0.000 0.431 248 S N 0.016 115.684 115.700 -0.053 0.000 2.365 248 S HA -0.196 4.275 4.470 0.002 0.000 0.225 248 S C 1.970 176.535 174.600 -0.059 0.000 1.039 248 S CA 1.700 59.856 58.200 -0.073 0.000 1.033 248 S CB -0.388 62.733 63.200 -0.132 0.000 0.887 248 S HN 0.393 nan 8.310 nan 0.000 0.447 249 S N 0.935 116.591 115.700 -0.074 0.000 2.359 249 S HA -0.011 4.460 4.470 0.002 0.000 0.224 249 S C 1.793 176.417 174.600 0.040 0.000 1.035 249 S CA 1.040 59.231 58.200 -0.014 0.000 1.018 249 S CB -0.475 62.764 63.200 0.064 0.000 0.876 249 S HN 0.387 nan 8.310 nan 0.000 0.448 250 L N 0.812 122.067 121.223 0.054 0.000 2.042 250 L HA -0.136 4.206 4.340 0.002 0.000 0.210 250 L C 2.463 179.358 176.870 0.042 0.000 1.076 250 L CA 1.542 56.416 54.840 0.058 0.000 0.749 250 L CB -0.492 41.604 42.059 0.062 0.000 0.893 250 L HN 0.405 nan 8.230 nan 0.000 0.432 251 E N -0.515 119.702 120.200 0.029 0.000 2.299 251 E HA -0.087 4.264 4.350 0.002 0.000 0.193 251 E C 1.328 177.946 176.600 0.030 0.000 0.998 251 E CA 0.388 56.805 56.400 0.028 0.000 0.851 251 E CB 0.112 29.823 29.700 0.019 0.000 0.795 251 E HN 0.460 nan 8.360 nan 0.000 0.492 252 N N 0.286 118.997 118.700 0.018 0.000 2.280 252 N HA -0.030 4.711 4.740 0.002 0.000 0.192 252 N C 0.821 176.347 175.510 0.026 0.000 1.109 252 N CA 0.786 53.846 53.050 0.016 0.000 0.855 252 N CB 0.866 39.349 38.487 -0.007 0.000 0.974 252 N HN 0.127 nan 8.380 nan 0.000 0.482 253 T N -2.484 112.091 114.554 0.036 0.000 3.252 253 T HA 0.129 4.480 4.350 0.002 0.000 0.286 253 T C 0.621 175.350 174.700 0.048 0.000 1.013 253 T CA -0.559 61.566 62.100 0.041 0.000 0.914 253 T CB -0.408 68.488 68.868 0.046 0.000 1.131 253 T HN 0.009 nan 8.240 nan 0.000 0.529 254 T N 0.074 114.660 114.554 0.054 0.000 2.788 254 T HA 0.397 4.748 4.350 0.002 0.000 0.287 254 T C 0.049 174.789 174.700 0.067 0.000 1.007 254 T CA -0.392 61.743 62.100 0.058 0.000 1.005 254 T CB 0.861 69.767 68.868 0.063 0.000 1.012 254 T HN 0.100 nan 8.240 nan 0.000 0.530 255 T N 2.108 116.697 114.554 0.059 0.000 2.781 255 T HA 0.238 4.589 4.350 0.002 0.000 0.305 255 T C -0.586 174.159 174.700 0.076 0.000 1.001 255 T CA -0.318 61.821 62.100 0.064 0.000 0.950 255 T CB -0.448 68.443 68.868 0.039 0.000 0.955 255 T HN 0.559 nan 8.240 nan 0.000 0.471 256 Y N 4.155 124.442 120.300 -0.022 0.000 2.717 256 Y HA 0.068 4.620 4.550 0.002 0.000 0.330 256 Y C 0.655 176.493 175.900 -0.102 0.000 1.217 256 Y CA 0.310 58.385 58.100 -0.042 0.000 1.506 256 Y CB 0.297 38.736 38.460 -0.034 0.000 1.268 256 Y HN 0.636 nan 8.280 nan 0.000 0.561 257 L N 4.363 125.277 121.223 -0.515 0.000 2.624 257 L HA 0.466 4.807 4.340 0.002 0.000 0.222 257 L C 1.036 177.338 176.870 -0.946 0.000 1.046 257 L CA 0.473 54.952 54.840 -0.601 0.000 0.872 257 L CB 0.322 42.022 42.059 -0.598 0.000 1.190 257 L HN 0.819 nan 8.230 nan 0.000 0.487 258 G N -0.823 107.244 108.800 -1.221 0.000 2.428 258 G HA2 0.098 4.060 3.960 0.002 0.000 0.305 258 G HA3 0.098 4.060 3.960 0.002 0.000 0.305 258 G C -1.978 172.685 174.900 -0.396 0.000 1.260 258 G CA -0.605 44.048 45.100 -0.745 0.000 0.853 258 G HN -0.093 nan 8.290 nan 0.000 0.480 259 D N -0.204 120.272 120.400 0.127 0.000 2.488 259 D HA 0.285 4.926 4.640 0.002 0.000 0.238 259 D C 2.014 178.478 176.300 0.275 0.000 1.138 259 D CA 0.994 55.148 54.000 0.256 0.000 0.873 259 D CB 1.069 42.075 40.800 0.344 0.000 1.183 259 D HN 0.479 nan 8.370 nan 0.000 0.458 260 S N 3.200 119.018 115.700 0.196 0.000 2.419 260 S HA -0.264 4.207 4.470 0.002 0.000 0.235 260 S C 1.944 176.620 174.600 0.127 0.000 1.019 260 S CA 0.477 58.763 58.200 0.143 0.000 0.982 260 S CB -0.580 62.698 63.200 0.129 0.000 0.789 260 S HN 0.656 nan 8.310 nan 0.000 0.490 261 F N 1.443 121.384 119.950 -0.015 0.000 2.202 261 F HA -0.057 4.471 4.527 0.002 0.000 0.301 261 F C 1.654 177.211 175.800 -0.406 0.000 1.082 261 F CA 1.199 59.069 58.000 -0.217 0.000 1.313 261 F CB -0.164 38.665 39.000 -0.284 0.000 1.024 261 F HN 0.178 nan 8.300 nan 0.000 0.495 262 Y N -3.222 117.126 120.300 0.080 0.000 2.535 262 Y HA 0.103 4.654 4.550 0.002 0.000 0.266 262 Y C 0.829 176.435 175.900 -0.489 0.000 1.088 262 Y CA 0.426 58.393 58.100 -0.223 0.000 1.285 262 Y CB -0.146 38.177 38.460 -0.229 0.000 1.166 262 Y HN -0.017 nan 8.280 nan 0.000 0.525 263 Y N -0.789 119.529 120.300 0.031 0.000 2.527 263 Y HA 0.445 4.997 4.550 0.002 0.000 0.247 263 Y C 1.553 177.403 175.900 -0.084 0.000 1.138 263 Y CA -0.272 57.793 58.100 -0.058 0.000 1.228 263 Y CB 0.392 38.776 38.460 -0.127 0.000 1.252 263 Y HN 0.089 nan 8.280 nan 0.000 0.531 264 G N 1.299 110.124 108.800 0.042 0.000 2.574 264 G HA2 -0.417 3.544 3.960 0.002 0.000 0.282 264 G HA3 -0.417 3.544 3.960 0.002 0.000 0.282 264 G C 0.736 175.658 174.900 0.036 0.000 1.257 264 G CA 0.542 45.651 45.100 0.015 0.000 0.956 264 G HN 0.281 nan 8.290 nan 0.000 0.560 265 K N 1.751 122.175 120.400 0.041 0.000 2.555 265 K HA 0.445 4.766 4.320 0.002 0.000 0.193 265 K C 1.375 178.003 176.600 0.046 0.000 1.032 265 K CA 1.730 58.057 56.287 0.066 0.000 1.004 265 K CB -0.422 32.118 32.500 0.067 0.000 0.804 265 K HN 2.032 nan 8.250 nan 0.000 0.496 266 G N 0.039 108.850 108.800 0.019 0.000 2.422 266 G HA2 -0.153 3.808 3.960 0.002 0.000 0.607 266 G HA3 -0.153 3.808 3.960 0.002 0.000 0.607 266 G C -1.767 173.153 174.900 0.034 0.000 1.270 266 G CA -0.740 44.362 45.100 0.004 0.000 0.992 266 G HN 0.092 nan 8.290 nan 0.000 0.499 267 L N 1.346 122.586 121.223 0.028 0.000 2.360 267 L HA 0.657 4.999 4.340 0.002 0.000 0.276 267 L C 1.187 178.076 176.870 0.032 0.000 1.121 267 L CA -0.465 54.393 54.840 0.031 0.000 0.845 267 L CB 0.300 42.375 42.059 0.026 0.000 1.143 267 L HN 0.861 nan 8.230 nan 0.000 0.452 268 I N 2.179 122.767 120.570 0.031 0.000 2.696 268 I HA 0.298 4.470 4.170 0.002 0.000 0.284 268 I C -0.048 176.090 176.117 0.035 0.000 1.129 268 I CA 0.022 61.344 61.300 0.038 0.000 1.410 268 I CB 0.499 38.525 38.000 0.044 0.000 1.399 268 I HN 0.696 nan 8.210 nan 0.000 0.579 269 N N 5.047 123.771 118.700 0.041 0.000 2.576 269 N HA 0.155 4.896 4.740 0.002 0.000 0.269 269 N C 0.029 175.565 175.510 0.042 0.000 1.058 269 N CA -0.479 52.594 53.050 0.037 0.000 0.860 269 N CB 1.960 40.469 38.487 0.037 0.000 1.249 269 N HN 0.700 nan 8.380 nan 0.000 0.525 270 V N 3.618 123.554 119.914 0.037 0.000 2.809 270 V HA -0.120 4.001 4.120 0.002 0.000 0.256 270 V C 2.204 178.317 176.094 0.031 0.000 1.080 270 V CA 1.897 64.220 62.300 0.039 0.000 1.102 270 V CB -0.197 31.645 31.823 0.032 0.000 0.705 270 V HN 0.729 nan 8.190 nan 0.000 0.475 271 Q N -0.285 119.529 119.800 0.023 0.000 2.079 271 Q HA -0.150 4.191 4.340 0.002 0.000 0.200 271 Q C 2.195 178.218 176.000 0.037 0.000 0.974 271 Q CA 1.980 57.797 55.803 0.023 0.000 0.840 271 Q CB -0.280 28.470 28.738 0.020 0.000 0.898 271 Q HN 0.692 nan 8.270 nan 0.000 0.430 272 A N 0.651 123.498 122.820 0.044 0.000 1.897 272 A HA -0.018 4.303 4.320 0.002 0.000 0.215 272 A C 2.286 179.915 177.584 0.076 0.000 1.181 272 A CA 1.421 53.490 52.037 0.054 0.000 0.620 272 A CB -0.950 18.079 19.000 0.047 0.000 0.821 272 A HN 0.539 nan 8.150 nan 0.000 0.443 273 A N -0.053 122.815 122.820 0.081 0.000 1.940 273 A HA 0.129 4.450 4.320 0.002 0.000 0.219 273 A C 2.390 180.077 177.584 0.171 0.000 1.176 273 A CA 2.060 54.167 52.037 0.118 0.000 0.631 273 A CB -0.876 18.187 19.000 0.104 0.000 0.814 273 A HN 1.089 nan 8.150 nan 0.000 0.446 274 A N -1.762 121.121 122.820 0.104 0.000 2.119 274 A HA 0.211 4.532 4.320 0.002 0.000 0.217 274 A C 0.892 178.552 177.584 0.127 0.000 1.153 274 A CA 0.963 53.036 52.037 0.061 0.000 0.692 274 A CB -0.343 18.618 19.000 -0.064 0.000 0.799 274 A HN 0.687 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.887 119.800 0.144 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.906 55.803 0.172 0.000 1.022 275 Q CB 0.000 28.893 28.738 0.259 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481