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 1yu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 Q N 1.194 120.981 119.800 -0.022 0.000 2.243 2 Q HA 0.585 4.926 4.340 0.001 0.000 0.252 2 Q C -0.902 175.086 176.000 -0.019 0.000 0.909 2 Q CA 0.072 55.856 55.803 -0.032 0.000 0.922 2 Q CB 0.920 29.645 28.738 -0.021 0.000 1.215 2 Q HN 0.294 nan 8.270 nan 0.000 0.427 3 T N 2.864 117.408 114.554 -0.018 0.000 2.829 3 T HA 0.366 4.716 4.350 0.001 0.000 0.282 3 T C -0.838 173.883 174.700 0.034 0.000 0.990 3 T CA -0.538 61.577 62.100 0.025 0.000 1.028 3 T CB 1.206 70.129 68.868 0.091 0.000 0.951 3 T HN 0.420 nan 8.240 nan 0.000 0.460 4 V N 6.633 126.573 119.914 0.043 0.000 2.334 4 V HA 0.272 4.393 4.120 0.001 0.000 0.267 4 V C -1.963 174.181 176.094 0.082 0.000 1.040 4 V CA -1.783 60.543 62.300 0.044 0.000 0.866 4 V CB 0.508 32.352 31.823 0.035 0.000 1.019 4 V HN 0.743 nan 8.190 nan 0.000 0.468 5 P HA 0.038 nan 4.420 nan 0.000 0.269 5 P C 0.505 177.865 177.300 0.101 0.000 1.215 5 P CA -0.151 63.029 63.100 0.133 0.000 0.780 5 P CB 0.305 32.060 31.700 0.092 0.000 0.898 6 Y N 0.506 120.878 120.300 0.119 0.000 2.333 6 Y HA -0.044 4.507 4.550 0.001 0.000 0.290 6 Y C 2.030 178.006 175.900 0.126 0.000 1.144 6 Y CA 1.478 59.636 58.100 0.097 0.000 1.228 6 Y CB -1.448 37.057 38.460 0.075 0.000 0.985 6 Y HN 0.359 nan 8.280 nan 0.000 0.542 7 G N 1.665 110.173 108.800 -0.487 0.000 2.443 7 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 7 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 7 G C 1.528 176.460 174.900 0.054 0.000 1.131 7 G CA 1.033 46.010 45.100 -0.204 0.000 0.775 7 G HN 0.400 nan 8.290 nan 0.000 0.547 8 I N 2.023 122.597 120.570 0.008 0.000 2.113 8 I HA -0.082 4.089 4.170 0.001 0.000 0.238 8 I C 0.057 176.203 176.117 0.048 0.000 1.070 8 I CA 1.365 62.674 61.300 0.015 0.000 1.332 8 I CB -1.773 36.222 38.000 -0.008 0.000 1.044 8 I HN 0.129 nan 8.210 nan 0.000 0.402 9 P HA -0.126 nan 4.420 nan 0.000 0.221 9 P C 2.049 179.400 177.300 0.086 0.000 1.150 9 P CA 0.985 64.128 63.100 0.071 0.000 0.800 9 P CB -0.106 31.640 31.700 0.076 0.000 0.787 10 L N 0.969 122.260 121.223 0.114 0.000 2.046 10 L HA -0.079 4.261 4.340 0.001 0.000 0.208 10 L C 2.175 179.099 176.870 0.090 0.000 1.077 10 L CA 1.643 56.556 54.840 0.123 0.000 0.747 10 L CB -1.324 40.848 42.059 0.188 0.000 0.896 10 L HN -0.063 nan 8.230 nan 0.000 0.432 11 I N -3.697 116.927 120.570 0.091 0.000 3.684 11 I HA 0.027 4.198 4.170 0.001 0.000 0.304 11 I C 0.602 176.758 176.117 0.065 0.000 1.278 11 I CA 0.209 61.557 61.300 0.080 0.000 1.272 11 I CB -0.385 37.678 38.000 0.105 0.000 1.029 11 I HN 0.227 nan 8.210 nan 0.000 0.458 12 K N 0.264 120.700 120.400 0.061 0.000 3.230 12 K HA -0.223 4.097 4.320 0.001 0.000 0.285 12 K C 1.207 177.835 176.600 0.046 0.000 1.196 12 K CA 0.512 56.829 56.287 0.051 0.000 0.838 12 K CB -2.022 30.506 32.500 0.047 0.000 1.262 12 K HN 0.625 nan 8.250 nan 0.000 0.492 13 A N 1.743 124.590 122.820 0.044 0.000 1.972 13 A HA -0.227 4.094 4.320 0.001 0.000 0.219 13 A C 1.963 179.566 177.584 0.033 0.000 1.169 13 A CA 1.978 54.036 52.037 0.035 0.000 0.635 13 A CB -0.276 18.736 19.000 0.022 0.000 0.810 13 A HN 0.590 nan 8.150 nan 0.000 0.446 14 D N 0.297 120.716 120.400 0.031 0.000 2.149 14 D HA -0.205 4.436 4.640 0.001 0.000 0.198 14 D C 1.381 177.699 176.300 0.031 0.000 0.990 14 D CA 1.391 55.407 54.000 0.027 0.000 0.839 14 D CB -0.410 40.406 40.800 0.027 0.000 0.948 14 D HN 0.252 nan 8.370 nan 0.000 0.460 15 K N 0.592 121.015 120.400 0.037 0.000 2.097 15 K HA 0.001 4.322 4.320 0.001 0.000 0.205 15 K C 2.446 179.079 176.600 0.055 0.000 1.050 15 K CA 0.468 56.780 56.287 0.041 0.000 0.938 15 K CB -0.811 31.714 32.500 0.042 0.000 0.718 15 K HN 0.231 nan 8.250 nan 0.000 0.442 16 V N 1.841 121.793 119.914 0.064 0.000 2.379 16 V HA -0.203 3.917 4.120 0.001 0.000 0.245 16 V C 2.412 178.571 176.094 0.109 0.000 1.044 16 V CA 1.460 63.822 62.300 0.103 0.000 1.036 16 V CB -0.539 31.335 31.823 0.086 0.000 0.664 16 V HN 0.336 nan 8.190 nan 0.000 0.453 17 Q N 0.089 119.925 119.800 0.060 0.000 2.135 17 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 17 Q C 2.366 178.360 176.000 -0.010 0.000 0.981 17 Q CA 1.796 57.614 55.803 0.025 0.000 0.856 17 Q CB -0.406 28.340 28.738 0.013 0.000 0.902 17 Q HN 0.685 nan 8.270 nan 0.000 0.425 18 A N 0.843 123.664 122.820 0.002 0.000 2.015 18 A HA -0.194 4.126 4.320 0.001 0.000 0.219 18 A C 1.802 179.364 177.584 -0.037 0.000 1.163 18 A CA 1.061 53.090 52.037 -0.014 0.000 0.646 18 A CB -0.234 18.769 19.000 0.004 0.000 0.806 18 A HN 0.348 nan 8.150 nan 0.000 0.448 19 Q N -1.613 118.176 119.800 -0.018 0.000 2.436 19 Q HA 0.202 4.543 4.340 0.001 0.000 0.209 19 Q C 1.280 177.052 176.000 -0.380 0.000 0.965 19 Q CA 0.596 56.361 55.803 -0.063 0.000 0.910 19 Q CB -0.014 28.825 28.738 0.168 0.000 0.980 19 Q HN 0.864 nan 8.270 nan 0.000 0.491 20 G N -0.131 108.459 108.800 -0.350 0.000 2.201 20 G HA2 -0.220 3.741 3.960 0.001 0.000 0.212 20 G HA3 -0.220 3.741 3.960 0.001 0.000 0.212 20 G C -0.289 174.314 174.900 -0.495 0.000 0.994 20 G CA -0.569 44.258 45.100 -0.456 0.000 0.644 20 G HN 0.227 nan 8.290 nan 0.000 0.508 21 F N 1.516 121.455 119.950 -0.018 0.000 2.390 21 F HA 0.615 5.143 4.527 0.001 0.000 0.361 21 F C 1.215 177.003 175.800 -0.019 0.000 1.124 21 F CA -0.398 57.587 58.000 -0.025 0.000 1.149 21 F CB 1.517 40.488 39.000 -0.048 0.000 1.160 21 F HN -0.041 nan 8.300 nan 0.000 0.501 22 K N 1.308 121.781 120.400 0.121 0.000 2.501 22 K HA 0.346 4.667 4.320 0.001 0.000 0.204 22 K C 1.036 177.674 176.600 0.063 0.000 1.067 22 K CA 0.167 56.493 56.287 0.064 0.000 1.060 22 K CB 1.201 33.714 32.500 0.021 0.000 0.873 22 K HN 0.854 nan 8.250 nan 0.000 0.540 23 G N 1.387 110.240 108.800 0.088 0.000 2.157 23 G HA2 -0.270 3.690 3.960 0.001 0.000 0.239 23 G HA3 -0.270 3.690 3.960 0.001 0.000 0.239 23 G C 0.232 175.175 174.900 0.072 0.000 0.982 23 G CA -0.122 45.022 45.100 0.072 0.000 0.650 23 G HN 0.415 nan 8.290 nan 0.000 0.527 24 A N 0.287 123.152 122.820 0.074 0.000 2.540 24 A HA 0.493 4.813 4.320 0.001 0.000 0.239 24 A C 1.497 179.124 177.584 0.072 0.000 1.061 24 A CA 1.289 53.364 52.037 0.064 0.000 0.758 24 A CB -0.031 19.002 19.000 0.055 0.000 0.991 24 A HN 1.373 nan 8.150 nan 0.000 0.502 25 N N -0.906 117.836 118.700 0.069 0.000 2.900 25 N HA -0.159 4.582 4.740 0.001 0.000 0.240 25 N C -0.222 175.338 175.510 0.084 0.000 0.953 25 N CA 1.311 54.406 53.050 0.075 0.000 0.950 25 N CB -1.796 36.729 38.487 0.063 0.000 1.102 25 N HN 0.500 nan 8.380 nan 0.000 0.593 26 V N 1.611 121.578 119.914 0.087 0.000 2.432 26 V HA 0.193 4.313 4.120 0.001 0.000 0.275 26 V C 0.759 176.932 176.094 0.132 0.000 1.043 26 V CA -0.390 61.963 62.300 0.089 0.000 0.925 26 V CB 1.664 33.531 31.823 0.074 0.000 0.985 26 V HN -0.002 nan 8.190 nan 0.000 0.466 27 K N 3.966 124.449 120.400 0.139 0.000 2.253 27 K HA 0.601 4.922 4.320 0.001 0.000 0.277 27 K C -1.103 175.606 176.600 0.182 0.000 1.053 27 K CA -0.437 55.985 56.287 0.224 0.000 0.892 27 K CB 1.716 34.263 32.500 0.078 0.000 1.102 27 K HN 0.462 nan 8.250 nan 0.000 0.469 28 V N 2.446 122.523 119.914 0.271 0.000 2.409 28 V HA 0.398 4.518 4.120 0.001 0.000 0.291 28 V C -0.281 175.985 176.094 0.287 0.000 1.020 28 V CA -1.007 61.418 62.300 0.209 0.000 0.848 28 V CB 1.479 33.392 31.823 0.149 0.000 0.990 28 V HN 0.853 nan 8.190 nan 0.000 0.430 29 A N 4.797 127.759 122.820 0.237 0.000 2.260 29 A HA 0.720 5.041 4.320 0.001 0.000 0.308 29 A C -0.404 177.295 177.584 0.192 0.000 1.254 29 A CA -0.416 51.784 52.037 0.271 0.000 0.874 29 A CB 0.932 20.106 19.000 0.289 0.000 1.153 29 A HN 0.680 nan 8.150 nan 0.000 0.527 30 V N 4.702 124.720 119.914 0.173 0.000 2.320 30 V HA 0.151 4.272 4.120 0.001 0.000 0.265 30 V C -0.511 175.660 176.094 0.128 0.000 1.048 30 V CA -0.206 62.171 62.300 0.128 0.000 0.865 30 V CB 0.534 32.415 31.823 0.096 0.000 1.043 30 V HN 0.697 nan 8.190 nan 0.000 0.474 31 L N 6.005 127.307 121.223 0.132 0.000 2.312 31 L HA 0.522 4.862 4.340 0.001 0.000 0.287 31 L C 0.301 177.249 176.870 0.130 0.000 1.091 31 L CA 0.980 55.899 54.840 0.131 0.000 0.846 31 L CB -0.038 42.101 42.059 0.133 0.000 1.219 31 L HN 0.682 nan 8.230 nan 0.000 0.439 32 D N -0.148 120.326 120.400 0.123 0.000 3.650 32 D HA 0.111 4.752 4.640 0.001 0.000 0.341 32 D C 0.310 176.677 176.300 0.110 0.000 1.479 32 D CA 0.292 54.377 54.000 0.141 0.000 0.963 32 D CB 1.444 42.347 40.800 0.172 0.000 1.449 32 D HN 0.286 nan 8.370 nan 0.000 0.601 33 T N -0.510 114.115 114.554 0.118 0.000 3.324 33 T HA 0.511 4.861 4.350 0.001 0.000 0.250 33 T C 0.960 175.680 174.700 0.033 0.000 1.059 33 T CA 0.824 62.965 62.100 0.068 0.000 0.951 33 T CB -0.364 68.547 68.868 0.072 0.000 1.030 33 T HN 0.837 nan 8.240 nan 0.000 0.576 34 G N 0.948 109.770 108.800 0.036 0.000 2.685 34 G HA2 0.006 3.966 3.960 0.001 0.000 0.387 34 G HA3 0.006 3.966 3.960 0.001 0.000 0.387 34 G C -1.003 173.894 174.900 -0.005 0.000 1.324 34 G CA -0.570 44.533 45.100 0.006 0.000 0.878 34 G HN 0.639 nan 8.290 nan 0.000 0.527 35 I N -0.177 120.371 120.570 -0.036 0.000 2.619 35 I HA 0.321 4.491 4.170 0.001 0.000 0.292 35 I C 0.302 176.368 176.117 -0.085 0.000 1.100 35 I CA -0.678 60.592 61.300 -0.050 0.000 1.043 35 I CB 2.236 40.218 38.000 -0.030 0.000 1.239 35 I HN 0.644 nan 8.210 nan 0.000 0.420 36 Q N 4.519 124.271 119.800 -0.080 0.000 2.431 36 Q HA 0.217 4.558 4.340 0.001 0.000 0.234 36 Q C 0.791 176.759 176.000 -0.054 0.000 1.203 36 Q CA -0.049 55.707 55.803 -0.078 0.000 0.902 36 Q CB 1.069 29.770 28.738 -0.061 0.000 1.455 36 Q HN 0.919 nan 8.270 nan 0.000 0.515 37 A N 2.756 125.519 122.820 -0.094 0.000 1.972 37 A HA -0.161 4.159 4.320 0.001 0.000 0.219 37 A C 1.889 179.443 177.584 -0.049 0.000 1.169 37 A CA 1.705 53.693 52.037 -0.082 0.000 0.635 37 A CB -0.228 18.690 19.000 -0.137 0.000 0.810 37 A HN 0.773 nan 8.150 nan 0.000 0.446 38 S N -0.861 114.803 115.700 -0.060 0.000 2.607 38 S HA -0.031 4.440 4.470 0.001 0.000 0.224 38 S C 0.740 175.319 174.600 -0.034 0.000 0.969 38 S CA -0.197 57.972 58.200 -0.052 0.000 0.927 38 S CB -0.663 62.492 63.200 -0.075 0.000 0.772 38 S HN 0.597 nan 8.310 nan 0.000 0.533 39 H N 3.958 122.968 119.070 -0.099 0.000 2.928 39 H HA 0.132 4.689 4.556 0.001 0.000 0.338 39 H C -1.548 173.738 175.328 -0.070 0.000 1.047 39 H CA -1.135 54.849 56.048 -0.107 0.000 1.435 39 H CB 1.249 30.929 29.762 -0.136 0.000 1.428 39 H HN 0.110 nan 8.280 nan 0.000 0.590 40 P HA -0.107 nan 4.420 nan 0.000 0.222 40 P C 0.559 177.978 177.300 0.198 0.000 1.147 40 P CA 1.041 64.212 63.100 0.119 0.000 0.790 40 P CB 0.478 32.212 31.700 0.057 0.000 0.780 41 D N -0.889 119.732 120.400 0.368 0.000 2.388 41 D HA 0.240 4.880 4.640 0.001 0.000 0.221 41 D C 0.018 176.306 176.300 -0.021 0.000 1.133 41 D CA 0.089 54.171 54.000 0.137 0.000 0.831 41 D CB -0.144 40.755 40.800 0.165 0.000 0.962 41 D HN 0.120 nan 8.370 nan 0.000 0.502 42 L N 0.219 121.438 121.223 -0.007 0.000 2.431 42 L HA 0.455 4.795 4.340 0.001 0.000 0.266 42 L C -0.499 176.359 176.870 -0.020 0.000 0.978 42 L CA -0.822 53.988 54.840 -0.050 0.000 0.822 42 L CB 2.436 44.435 42.059 -0.099 0.000 1.310 42 L HN -0.270 nan 8.230 nan 0.000 0.409 43 N N 1.504 120.186 118.700 -0.031 0.000 2.476 43 N HA 0.453 5.194 4.740 0.001 0.000 0.257 43 N C -1.206 174.270 175.510 -0.056 0.000 0.970 43 N CA -0.501 52.528 53.050 -0.035 0.000 0.938 43 N CB 2.360 40.829 38.487 -0.031 0.000 1.144 43 N HN 0.142 nan 8.380 nan 0.000 0.500 44 V N 3.046 122.926 119.914 -0.055 0.000 2.350 44 V HA 0.142 4.262 4.120 0.001 0.000 0.276 44 V C 0.899 176.947 176.094 -0.077 0.000 1.028 44 V CA -0.436 61.825 62.300 -0.066 0.000 0.860 44 V CB 1.539 33.348 31.823 -0.023 0.000 0.990 44 V HN 0.523 nan 8.190 nan 0.000 0.453 45 V N 3.836 123.625 119.914 -0.208 0.000 3.590 45 V HA 0.510 4.630 4.120 0.001 0.000 0.265 45 V C 1.070 177.071 176.094 -0.156 0.000 1.239 45 V CA 1.203 63.380 62.300 -0.204 0.000 1.117 45 V CB -0.125 31.535 31.823 -0.271 0.000 0.818 45 V HN 1.012 nan 8.190 nan 0.000 0.451 46 G N -1.684 107.026 108.800 -0.151 0.000 2.341 46 G HA2 0.617 4.578 3.960 0.001 0.000 0.299 46 G HA3 0.617 4.578 3.960 0.001 0.000 0.299 46 G C -0.505 174.434 174.900 0.065 0.000 1.274 46 G CA 0.407 45.549 45.100 0.071 0.000 0.853 46 G HN 0.791 nan 8.290 nan 0.000 0.493 47 G N -1.914 106.770 108.800 -0.193 0.000 2.350 47 G HA2 0.699 4.659 3.960 0.001 0.000 0.282 47 G HA3 0.699 4.659 3.960 0.001 0.000 0.282 47 G C -0.835 173.349 174.900 -1.193 0.000 1.314 47 G CA 0.964 45.680 45.100 -0.640 0.000 0.915 47 G HN 2.523 nan 8.290 nan 0.000 0.499 48 A N -1.312 120.829 122.820 -1.130 0.000 2.605 48 A HA 0.944 5.264 4.320 0.001 0.000 0.294 48 A C -0.529 176.610 177.584 -0.741 0.000 1.062 48 A CA 0.614 52.029 52.037 -1.037 0.000 0.682 48 A CB 1.374 19.462 19.000 -1.520 0.000 1.278 48 A HN 2.156 nan 8.150 nan 0.000 0.410 49 S N -0.211 115.059 115.700 -0.718 0.000 2.482 49 S HA 0.763 5.233 4.470 0.001 0.000 0.303 49 S C -1.064 173.035 174.600 -0.834 0.000 1.091 49 S CA -0.337 57.552 58.200 -0.518 0.000 1.057 49 S CB 0.232 63.307 63.200 -0.207 0.000 1.031 49 S HN 0.668 nan 8.310 nan 0.000 0.485 50 F N 3.110 123.033 119.950 -0.044 0.000 2.764 50 F HA 0.381 4.909 4.527 0.001 0.000 0.310 50 F C -0.199 175.598 175.800 -0.005 0.000 1.124 50 F CA -0.339 57.650 58.000 -0.018 0.000 1.252 50 F CB 0.929 39.923 39.000 -0.009 0.000 1.010 50 F HN 0.258 nan 8.300 nan 0.000 0.518 51 V N 1.309 121.266 119.914 0.072 0.000 2.357 51 V HA 0.658 4.778 4.120 0.001 0.000 0.284 51 V C 0.426 176.528 176.094 0.014 0.000 1.018 51 V CA -1.426 60.903 62.300 0.048 0.000 0.841 51 V CB 0.969 32.810 31.823 0.030 0.000 0.991 51 V HN 0.241 nan 8.190 nan 0.000 0.437 52 A N 3.863 126.696 122.820 0.022 0.000 2.546 52 A HA 0.488 4.809 4.320 0.001 0.000 0.243 52 A C 1.536 179.118 177.584 -0.004 0.000 1.063 52 A CA 0.807 52.849 52.037 0.008 0.000 0.757 52 A CB -0.374 18.635 19.000 0.015 0.000 0.991 52 A HN 2.246 nan 8.150 nan 0.000 0.503 53 G N 1.489 110.282 108.800 -0.011 0.000 2.148 53 G HA2 -0.200 3.760 3.960 0.001 0.000 0.254 53 G HA3 -0.200 3.760 3.960 0.001 0.000 0.254 53 G C -0.077 174.809 174.900 -0.024 0.000 0.981 53 G CA 0.663 45.753 45.100 -0.016 0.000 0.670 53 G HN 0.905 nan 8.290 nan 0.000 0.528 54 E N -0.182 120.001 120.200 -0.029 0.000 2.248 54 E HA 0.645 4.995 4.350 0.001 0.000 0.267 54 E C 0.429 177.000 176.600 -0.048 0.000 0.877 54 E CA -0.214 56.163 56.400 -0.038 0.000 0.759 54 E CB 1.928 31.609 29.700 -0.031 0.000 1.182 54 E HN 0.500 nan 8.360 nan 0.000 0.418 58 N N 2.621 120.805 118.700 -0.859 0.000 2.295 58 N HA 0.192 4.933 4.740 0.001 0.000 0.221 58 N C -0.082 175.225 175.510 -0.338 0.000 1.129 58 N CA 0.872 53.508 53.050 -0.690 0.000 0.836 58 N CB 0.077 37.978 38.487 -0.978 0.000 1.040 58 N HN 0.597 nan 8.380 nan 0.000 0.494 59 T N -3.314 111.097 114.554 -0.238 0.000 2.916 59 T HA 0.497 4.847 4.350 0.001 0.000 0.292 59 T C -1.492 173.140 174.700 -0.114 0.000 1.064 59 T CA -0.825 61.181 62.100 -0.156 0.000 1.011 59 T CB 2.421 71.208 68.868 -0.135 0.000 1.152 59 T HN -0.050 nan 8.240 nan 0.000 0.510 60 D N -0.208 120.129 120.400 -0.104 0.000 2.375 60 D HA 0.411 5.051 4.640 0.001 0.000 0.241 60 D C 0.982 177.220 176.300 -0.103 0.000 1.361 60 D CA -0.417 53.529 54.000 -0.090 0.000 0.995 60 D CB 0.891 41.634 40.800 -0.095 0.000 1.312 60 D HN 0.786 nan 8.370 nan 0.000 0.576 61 G N 2.874 111.628 108.800 -0.077 0.000 2.744 61 G HA2 -0.174 3.787 3.960 0.001 0.000 0.211 61 G HA3 -0.174 3.787 3.960 0.001 0.000 0.211 61 G C 1.119 175.981 174.900 -0.064 0.000 1.143 61 G CA -0.008 45.050 45.100 -0.071 0.000 0.788 61 G HN 0.472 nan 8.290 nan 0.000 0.534 62 N N 0.244 118.909 118.700 -0.058 0.000 2.420 62 N HA 0.107 4.847 4.740 0.001 0.000 0.185 62 N C 1.837 177.295 175.510 -0.086 0.000 1.033 62 N CA 1.669 54.703 53.050 -0.026 0.000 0.879 62 N CB 0.342 38.843 38.487 0.024 0.000 1.071 62 N HN 0.307 nan 8.380 nan 0.000 0.437 63 G N 0.116 108.817 108.800 -0.165 0.000 2.278 63 G HA2 -0.239 3.721 3.960 0.001 0.000 0.210 63 G HA3 -0.239 3.721 3.960 0.001 0.000 0.210 63 G C 0.930 175.819 174.900 -0.019 0.000 1.000 63 G CA 0.486 45.324 45.100 -0.437 0.000 0.635 63 G HN 0.580 nan 8.290 nan 0.000 0.495 64 H N 1.436 120.541 119.070 0.059 0.000 2.326 64 H HA -0.038 4.519 4.556 0.001 0.000 0.301 64 H C 2.674 178.056 175.328 0.091 0.000 1.081 64 H CA 2.536 58.656 56.048 0.120 0.000 1.334 64 H CB -0.590 29.212 29.762 0.066 0.000 1.385 64 H HN 0.422 nan 8.280 nan 0.000 0.504 65 G N -0.444 108.413 108.800 0.094 0.000 2.432 65 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 65 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 65 G C 1.748 176.632 174.900 -0.027 0.000 1.135 65 G CA 1.173 46.290 45.100 0.029 0.000 0.767 65 G HN 0.426 nan 8.290 nan 0.000 0.550 66 T N -0.283 114.250 114.554 -0.034 0.000 2.821 66 T HA -0.094 4.257 4.350 0.001 0.000 0.267 66 T C 2.069 176.751 174.700 -0.030 0.000 1.046 66 T CA 1.229 63.292 62.100 -0.062 0.000 1.139 66 T CB -0.296 68.507 68.868 -0.108 0.000 0.871 66 T HN 0.353 nan 8.240 nan 0.000 0.454 67 H N 1.022 120.051 119.070 -0.068 0.000 2.326 67 H HA 0.028 4.584 4.556 0.001 0.000 0.301 67 H C 2.274 177.536 175.328 -0.110 0.000 1.081 67 H CA 1.172 57.196 56.048 -0.040 0.000 1.334 67 H CB -0.608 29.177 29.762 0.039 0.000 1.385 67 H HN 0.137 nan 8.280 nan 0.000 0.504 68 V N 1.298 121.214 119.914 0.004 0.000 2.332 68 V HA -0.278 3.842 4.120 0.001 0.000 0.248 68 V C 2.985 179.074 176.094 -0.008 0.000 1.055 68 V CA 1.790 64.058 62.300 -0.053 0.000 1.038 68 V CB -1.261 30.464 31.823 -0.164 0.000 0.651 68 V HN 0.595 nan 8.190 nan 0.000 0.450 69 A N 0.252 123.059 122.820 -0.022 0.000 1.933 69 A HA -0.063 4.257 4.320 0.001 0.000 0.218 69 A C 2.370 179.921 177.584 -0.054 0.000 1.175 69 A CA 1.804 53.825 52.037 -0.027 0.000 0.628 69 A CB -1.022 17.958 19.000 -0.033 0.000 0.814 69 A HN 0.547 nan 8.150 nan 0.000 0.444 70 G N -1.511 107.240 108.800 -0.081 0.000 2.448 70 G HA2 -0.048 3.912 3.960 0.001 0.000 0.218 70 G HA3 -0.048 3.912 3.960 0.001 0.000 0.218 70 G C 1.479 176.322 174.900 -0.096 0.000 1.135 70 G CA 1.459 46.489 45.100 -0.118 0.000 0.784 70 G HN 0.417 nan 8.290 nan 0.000 0.543 71 T N 0.836 115.351 114.554 -0.064 0.000 2.777 71 T HA -0.087 4.264 4.350 0.001 0.000 0.266 71 T C 2.592 177.200 174.700 -0.155 0.000 1.040 71 T CA 1.194 63.216 62.100 -0.131 0.000 1.141 71 T CB -0.120 68.694 68.868 -0.091 0.000 0.868 71 T HN 0.080 nan 8.240 nan 0.000 0.444 72 V N 0.822 120.687 119.914 -0.082 0.000 2.307 72 V HA 0.067 4.188 4.120 0.001 0.000 0.245 72 V C 2.049 178.114 176.094 -0.049 0.000 1.045 72 V CA 1.695 63.963 62.300 -0.053 0.000 1.024 72 V CB -0.511 31.308 31.823 -0.006 0.000 0.651 72 V HN 0.539 nan 8.190 nan 0.000 0.449 73 A N -1.314 121.476 122.820 -0.050 0.000 2.596 73 A HA 0.703 5.023 4.320 0.001 0.000 0.276 73 A C 0.686 178.240 177.584 -0.051 0.000 0.962 73 A CA 0.370 52.385 52.037 -0.037 0.000 1.010 73 A CB -0.172 18.817 19.000 -0.018 0.000 1.220 73 A HN 0.484 nan 8.150 nan 0.000 0.549 74 A N 0.616 123.394 122.820 -0.070 0.000 2.540 74 A HA 0.471 4.792 4.320 0.001 0.000 0.239 74 A C 0.371 177.931 177.584 -0.040 0.000 1.061 74 A CA 0.241 52.235 52.037 -0.072 0.000 0.758 74 A CB -0.213 18.738 19.000 -0.081 0.000 0.991 74 A HN 0.596 nan 8.150 nan 0.000 0.502 75 L N 1.520 122.728 121.223 -0.025 0.000 2.439 75 L HA 0.125 4.466 4.340 0.001 0.000 0.269 75 L C 0.405 177.271 176.870 -0.006 0.000 1.179 75 L CA -0.326 54.508 54.840 -0.010 0.000 0.828 75 L CB 0.413 42.474 42.059 0.002 0.000 1.106 75 L HN 0.734 nan 8.230 nan 0.000 0.467 76 D N 2.814 123.211 120.400 -0.006 0.000 2.393 76 D HA 0.222 4.863 4.640 0.001 0.000 0.232 76 D C -0.532 175.767 176.300 -0.002 0.000 1.192 76 D CA -0.112 53.884 54.000 -0.006 0.000 0.882 76 D CB 0.188 40.983 40.800 -0.009 0.000 1.038 76 D HN 0.629 nan 8.370 nan 0.000 0.499 77 N N -0.081 118.620 118.700 0.001 0.000 3.526 77 N HA 0.183 4.924 4.740 0.001 0.000 0.328 77 N C -0.145 175.367 175.510 0.004 0.000 1.601 77 N CA -0.498 52.555 53.050 0.006 0.000 0.834 77 N CB -0.067 38.428 38.487 0.015 0.000 1.983 77 N HN -0.022 nan 8.380 nan 0.000 0.579 78 T N -3.636 110.923 114.554 0.007 0.000 3.244 78 T HA 0.343 4.694 4.350 0.001 0.000 0.254 78 T C -0.038 174.664 174.700 0.004 0.000 1.024 78 T CA 0.080 62.183 62.100 0.004 0.000 0.920 78 T CB -0.912 67.959 68.868 0.005 0.000 1.042 78 T HN 0.670 nan 8.240 nan 0.000 0.572 79 T N -0.856 113.701 114.554 0.006 0.000 2.843 79 T HA 0.598 4.948 4.350 0.001 0.000 0.302 79 T C 0.666 175.342 174.700 -0.039 0.000 1.232 79 T CA 0.695 62.797 62.100 0.002 0.000 1.009 79 T CB 1.140 70.042 68.868 0.058 0.000 1.254 79 T HN 0.790 nan 8.240 nan 0.000 0.504 80 G N 1.171 109.863 108.800 -0.182 0.000 2.583 80 G HA2 -0.173 3.788 3.960 0.001 0.000 0.292 80 G HA3 -0.173 3.788 3.960 0.001 0.000 0.292 80 G C 0.267 174.954 174.900 -0.356 0.000 1.203 80 G CA 0.966 45.754 45.100 -0.519 0.000 0.987 80 G HN 1.812 nan 8.290 nan 0.000 0.554 81 V N -2.599 117.193 119.914 -0.203 0.000 3.285 81 V HA 0.942 5.062 4.120 0.001 0.000 0.302 81 V C -0.190 175.870 176.094 -0.057 0.000 1.247 81 V CA -0.197 62.029 62.300 -0.122 0.000 1.035 81 V CB 1.646 33.369 31.823 -0.167 0.000 1.223 81 V HN 1.911 nan 8.190 nan 0.000 0.475 82 L N 0.922 122.117 121.223 -0.047 0.000 2.438 82 L HA 0.904 5.245 4.340 0.001 0.000 0.270 82 L C 0.209 177.044 176.870 -0.058 0.000 0.972 82 L CA 0.343 55.160 54.840 -0.039 0.000 0.831 82 L CB 1.244 43.289 42.059 -0.023 0.000 1.273 82 L HN 1.139 nan 8.230 nan 0.000 0.405 83 G N 2.769 111.533 108.800 -0.060 0.000 2.572 83 G HA2 0.406 4.367 3.960 0.001 0.000 0.261 83 G HA3 0.406 4.367 3.960 0.001 0.000 0.261 83 G C 0.794 175.650 174.900 -0.074 0.000 1.197 83 G CA -0.140 44.912 45.100 -0.080 0.000 0.870 83 G HN 0.588 nan 8.290 nan 0.000 0.548 84 V N 0.974 120.827 119.914 -0.102 0.000 2.332 84 V HA -0.032 4.088 4.120 0.001 0.000 0.248 84 V C 1.975 178.053 176.094 -0.025 0.000 1.055 84 V CA 2.372 64.628 62.300 -0.073 0.000 1.038 84 V CB -0.543 31.221 31.823 -0.098 0.000 0.651 84 V HN 0.881 nan 8.190 nan 0.000 0.450 85 A N -0.012 122.797 122.820 -0.018 0.000 3.030 85 A HA 0.549 4.869 4.320 0.001 0.000 0.335 85 A C -1.607 175.979 177.584 0.004 0.000 1.089 85 A CA -0.891 51.150 52.037 0.007 0.000 0.807 85 A CB 0.493 19.506 19.000 0.021 0.000 1.099 85 A HN 0.315 nan 8.150 nan 0.000 0.474 86 P HA -0.025 nan 4.420 nan 0.000 0.237 86 P C 0.809 178.109 177.300 -0.000 0.000 1.178 86 P CA 0.987 64.082 63.100 -0.008 0.000 0.766 86 P CB 0.401 32.094 31.700 -0.012 0.000 0.876 87 S N -0.806 114.901 115.700 0.012 0.000 2.557 87 S HA 0.113 4.584 4.470 0.001 0.000 0.223 87 S C 0.788 175.405 174.600 0.028 0.000 0.969 87 S CA -0.341 57.869 58.200 0.017 0.000 0.927 87 S CB -0.209 63.004 63.200 0.021 0.000 0.806 87 S HN -0.065 nan 8.310 nan 0.000 0.489 88 V N 2.925 122.858 119.914 0.032 0.000 2.788 88 V HA 0.021 4.141 4.120 0.001 0.000 0.307 88 V C 0.506 176.626 176.094 0.043 0.000 1.069 88 V CA 0.291 62.622 62.300 0.051 0.000 1.173 88 V CB 1.073 32.929 31.823 0.054 0.000 0.925 88 V HN 0.299 nan 8.190 nan 0.000 0.492 89 S N 5.783 121.530 115.700 0.078 0.000 2.414 89 S HA 0.295 4.766 4.470 0.001 0.000 0.290 89 S C -0.363 174.271 174.600 0.056 0.000 1.160 89 S CA -0.274 57.956 58.200 0.051 0.000 1.069 89 S CB 0.193 63.496 63.200 0.171 0.000 1.012 89 S HN 0.475 nan 8.310 nan 0.000 0.510 90 L N 5.561 126.719 121.223 -0.109 0.000 2.282 90 L HA 0.540 4.880 4.340 0.001 0.000 0.288 90 L C -1.545 175.199 176.870 -0.210 0.000 1.033 90 L CA -0.372 54.445 54.840 -0.038 0.000 0.807 90 L CB 0.307 42.347 42.059 -0.031 0.000 1.209 90 L HN 0.510 nan 8.230 nan 0.000 0.423 91 Y N 3.981 124.352 120.300 0.120 0.000 2.341 91 Y HA 0.687 5.237 4.550 0.001 0.000 0.338 91 Y C 0.313 176.271 175.900 0.097 0.000 0.965 91 Y CA -0.811 57.373 58.100 0.141 0.000 1.108 91 Y CB 1.831 40.439 38.460 0.247 0.000 1.180 91 Y HN 0.725 nan 8.280 nan 0.000 0.458 92 A N 3.481 126.420 122.820 0.198 0.000 2.279 92 A HA 0.610 4.930 4.320 0.001 0.000 0.306 92 A C -0.866 176.749 177.584 0.052 0.000 1.300 92 A CA -0.530 51.595 52.037 0.146 0.000 0.925 92 A CB -0.152 18.946 19.000 0.163 0.000 1.152 92 A HN 0.548 nan 8.150 nan 0.000 0.544 93 V N 4.277 124.204 119.914 0.022 0.000 2.275 93 V HA 0.203 4.324 4.120 0.001 0.000 0.272 93 V C 0.439 176.562 176.094 0.048 0.000 1.028 93 V CA -0.563 61.704 62.300 -0.055 0.000 0.810 93 V CB 0.798 32.632 31.823 0.018 0.000 1.043 93 V HN 0.881 nan 8.190 nan 0.000 0.453 94 K N 3.796 124.207 120.400 0.019 0.000 2.315 94 K HA 0.276 4.596 4.320 0.001 0.000 0.291 94 K C 0.703 177.381 176.600 0.129 0.000 1.074 94 K CA -0.091 56.229 56.287 0.055 0.000 0.936 94 K CB 0.932 33.439 32.500 0.011 0.000 1.049 94 K HN 0.632 nan 8.250 nan 0.000 0.471 95 V N 2.661 122.659 119.914 0.139 0.000 3.556 95 V HA 0.309 4.430 4.120 0.001 0.000 0.287 95 V C -0.050 176.103 176.094 0.097 0.000 1.422 95 V CA -0.280 62.111 62.300 0.152 0.000 1.038 95 V CB -0.164 31.744 31.823 0.142 0.000 0.850 95 V HN 0.477 nan 8.190 nan 0.000 0.437 96 L N 2.566 123.832 121.223 0.072 0.000 2.362 96 L HA 0.580 4.921 4.340 0.001 0.000 0.271 96 L C -0.061 176.826 176.870 0.028 0.000 1.002 96 L CA -0.768 54.096 54.840 0.040 0.000 0.818 96 L CB 2.021 44.097 42.059 0.028 0.000 1.298 96 L HN 0.373 nan 8.230 nan 0.000 0.420 97 N N -0.188 118.520 118.700 0.013 0.000 2.322 97 N HA 0.019 4.759 4.740 0.001 0.000 0.270 97 N C 0.912 176.420 175.510 -0.002 0.000 1.286 97 N CA -0.052 53.000 53.050 0.004 0.000 0.948 97 N CB 0.168 38.654 38.487 -0.001 0.000 1.164 97 N HN 0.594 nan 8.380 nan 0.000 0.551 98 S N -1.950 113.745 115.700 -0.009 0.000 2.447 98 S HA -0.088 4.382 4.470 0.001 0.000 0.233 98 S C 1.322 175.917 174.600 -0.008 0.000 1.006 98 S CA 0.666 58.859 58.200 -0.012 0.000 0.957 98 S CB -0.791 62.397 63.200 -0.019 0.000 0.773 98 S HN 0.504 nan 8.310 nan 0.000 0.507 99 S N 0.798 116.492 115.700 -0.010 0.000 2.555 99 S HA 0.348 4.819 4.470 0.001 0.000 0.230 99 S C 1.434 176.022 174.600 -0.021 0.000 0.978 99 S CA 0.515 58.708 58.200 -0.012 0.000 0.934 99 S CB -0.489 62.702 63.200 -0.015 0.000 0.766 99 S HN 1.142 nan 8.310 nan 0.000 0.533 100 G N 1.935 110.720 108.800 -0.025 0.000 2.160 100 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 100 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 100 G C 0.098 174.962 174.900 -0.059 0.000 1.022 100 G CA 0.352 45.421 45.100 -0.052 0.000 0.741 100 G HN 0.832 nan 8.290 nan 0.000 0.508 101 S N -1.456 114.221 115.700 -0.039 0.000 2.709 101 S HA 1.028 5.498 4.470 0.001 0.000 0.302 101 S C 0.098 174.680 174.600 -0.030 0.000 1.127 101 S CA 0.132 58.307 58.200 -0.043 0.000 0.905 101 S CB 2.952 66.125 63.200 -0.046 0.000 1.151 101 S HN 2.019 nan 8.310 nan 0.000 0.510 102 G N 0.144 108.918 108.800 -0.043 0.000 2.451 102 G HA2 0.541 4.502 3.960 0.001 0.000 0.292 102 G HA3 0.541 4.502 3.960 0.001 0.000 0.292 102 G C -0.978 173.878 174.900 -0.073 0.000 1.427 102 G CA -0.214 44.869 45.100 -0.029 0.000 0.792 102 G HN 1.430 nan 8.290 nan 0.000 0.498 103 S N -0.852 114.821 115.700 -0.044 0.000 2.654 103 S HA 0.503 4.974 4.470 0.001 0.000 0.283 103 S C 0.585 175.188 174.600 0.005 0.000 1.180 103 S CA -0.587 57.565 58.200 -0.079 0.000 1.021 103 S CB 1.319 64.502 63.200 -0.028 0.000 1.018 103 S HN 0.482 nan 8.310 nan 0.000 0.532 104 Y N 1.571 121.875 120.300 0.007 0.000 2.352 104 Y HA -0.082 4.469 4.550 0.001 0.000 0.292 104 Y C 3.070 178.965 175.900 -0.009 0.000 1.136 104 Y CA 0.825 58.929 58.100 0.006 0.000 1.227 104 Y CB -1.264 37.200 38.460 0.006 0.000 0.991 104 Y HN 0.905 nan 8.280 nan 0.000 0.545 105 S N -0.887 114.892 115.700 0.132 0.000 2.382 105 S HA -0.131 4.340 4.470 0.001 0.000 0.228 105 S C 2.439 177.043 174.600 0.007 0.000 1.027 105 S CA 1.164 59.395 58.200 0.052 0.000 0.991 105 S CB -1.124 62.098 63.200 0.036 0.000 0.823 105 S HN 0.406 nan 8.310 nan 0.000 0.469 106 G N 1.687 110.508 108.800 0.034 0.000 2.402 106 G HA2 -0.012 3.949 3.960 0.001 0.000 0.216 106 G HA3 -0.012 3.949 3.960 0.001 0.000 0.216 106 G C 1.418 176.314 174.900 -0.006 0.000 1.162 106 G CA 0.870 45.987 45.100 0.029 0.000 0.777 106 G HN 0.574 nan 8.290 nan 0.000 0.539 107 I N 0.328 120.930 120.570 0.054 0.000 2.252 107 I HA -0.133 4.038 4.170 0.001 0.000 0.245 107 I C 2.753 178.865 176.117 -0.008 0.000 1.102 107 I CA 0.384 61.720 61.300 0.060 0.000 1.385 107 I CB -0.200 37.883 38.000 0.139 0.000 1.064 107 I HN 0.012 nan 8.210 nan 0.000 0.414 108 V N 0.127 120.026 119.914 -0.025 0.000 2.343 108 V HA -0.287 3.833 4.120 0.001 0.000 0.247 108 V C 2.546 178.546 176.094 -0.156 0.000 1.051 108 V CA 2.185 64.445 62.300 -0.066 0.000 1.036 108 V CB -0.601 31.192 31.823 -0.050 0.000 0.654 108 V HN 0.381 nan 8.190 nan 0.000 0.451 109 S N 0.500 116.023 115.700 -0.295 0.000 2.370 109 S HA -0.172 4.298 4.470 0.001 0.000 0.226 109 S C 2.052 176.184 174.600 -0.780 0.000 1.033 109 S CA 1.499 59.307 58.200 -0.652 0.000 1.011 109 S CB -0.732 61.825 63.200 -1.072 0.000 0.852 109 S HN 0.716 nan 8.310 nan 0.000 0.457 110 G N 1.346 109.848 108.800 -0.497 0.000 2.402 110 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 110 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 110 G C 1.339 176.306 174.900 0.112 0.000 1.162 110 G CA 0.619 45.689 45.100 -0.051 0.000 0.777 110 G HN 0.497 nan 8.290 nan 0.000 0.539 111 I N 0.430 121.023 120.570 0.038 0.000 2.252 111 I HA -0.114 4.056 4.170 0.001 0.000 0.245 111 I C 2.732 178.884 176.117 0.058 0.000 1.102 111 I CA 1.125 62.463 61.300 0.063 0.000 1.385 111 I CB -0.203 37.813 38.000 0.028 0.000 1.064 111 I HN 0.217 nan 8.210 nan 0.000 0.414 112 E N -0.149 120.058 120.200 0.012 0.000 2.077 112 E HA -0.275 4.076 4.350 0.001 0.000 0.193 112 E C 1.914 178.552 176.600 0.063 0.000 0.989 112 E CA 1.491 57.895 56.400 0.006 0.000 0.800 112 E CB -0.230 29.450 29.700 -0.034 0.000 0.746 112 E HN 0.533 nan 8.360 nan 0.000 0.452 113 W N 1.472 122.752 121.300 -0.034 0.000 2.335 113 W HA -0.254 4.407 4.660 0.001 0.000 0.311 113 W C 2.364 178.891 176.519 0.013 0.000 1.213 113 W CA 2.272 59.652 57.345 0.057 0.000 1.274 113 W CB -0.249 29.357 29.460 0.243 0.000 1.148 113 W HN 0.034 nan 8.180 nan 0.000 0.498 114 A N -0.595 122.407 122.820 0.304 0.000 1.933 114 A HA -0.176 4.144 4.320 0.001 0.000 0.218 114 A C 1.874 179.387 177.584 -0.118 0.000 1.175 114 A CA 2.346 54.453 52.037 0.117 0.000 0.628 114 A CB -1.275 17.859 19.000 0.222 0.000 0.814 114 A HN 0.329 nan 8.150 nan 0.000 0.444 115 T N -0.554 113.955 114.554 -0.075 0.000 2.770 115 T HA -0.088 4.263 4.350 0.001 0.000 0.263 115 T C 2.024 176.626 174.700 -0.164 0.000 1.039 115 T CA 1.802 63.846 62.100 -0.094 0.000 1.142 115 T CB -0.525 68.313 68.868 -0.049 0.000 0.868 115 T HN 0.506 nan 8.240 nan 0.000 0.435 116 T N 2.479 116.912 114.554 -0.202 0.000 2.759 116 T HA -0.071 4.280 4.350 0.001 0.000 0.269 116 T C 1.608 176.100 174.700 -0.346 0.000 1.042 116 T CA 0.888 62.843 62.100 -0.241 0.000 1.140 116 T CB -0.215 68.517 68.868 -0.226 0.000 0.864 116 T HN 0.351 nan 8.240 nan 0.000 0.455 117 N N 0.287 118.653 118.700 -0.557 0.000 2.268 117 N HA 0.168 4.908 4.740 0.001 0.000 0.204 117 N C 1.094 176.326 175.510 -0.463 0.000 1.124 117 N CA 0.452 53.109 53.050 -0.656 0.000 0.838 117 N CB 0.666 38.371 38.487 -1.302 0.000 0.994 117 N HN 0.506 nan 8.380 nan 0.000 0.489 118 G N 1.486 110.096 108.800 -0.317 0.000 2.198 118 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 118 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 118 G C 0.262 175.044 174.900 -0.197 0.000 1.042 118 G CA -0.176 44.797 45.100 -0.210 0.000 0.791 118 G HN 0.118 nan 8.290 nan 0.000 0.502 119 M N 0.527 119.997 119.600 -0.218 0.000 2.249 119 M HA 0.148 4.628 4.480 0.001 0.000 0.340 119 M C 1.189 177.458 176.300 -0.051 0.000 1.166 119 M CA 0.248 55.466 55.300 -0.137 0.000 1.115 119 M CB 0.213 32.767 32.600 -0.075 0.000 1.606 119 M HN 0.160 nan 8.290 nan 0.000 0.448 120 D N 1.447 121.841 120.400 -0.010 0.000 2.240 120 D HA 0.081 4.721 4.640 0.001 0.000 0.206 120 D C 0.088 176.415 176.300 0.045 0.000 0.963 120 D CA 1.002 55.013 54.000 0.018 0.000 0.863 120 D CB 0.648 41.467 40.800 0.032 0.000 0.973 120 D HN 0.309 nan 8.370 nan 0.000 0.501 121 V N 1.471 121.422 119.914 0.061 0.000 2.686 121 V HA 0.363 4.483 4.120 0.001 0.000 0.306 121 V C -0.354 175.795 176.094 0.092 0.000 1.065 121 V CA -0.737 61.610 62.300 0.079 0.000 0.894 121 V CB 2.847 34.718 31.823 0.081 0.000 1.004 121 V HN -0.117 nan 8.190 nan 0.000 0.424 122 I N 3.447 124.074 120.570 0.094 0.000 2.377 122 I HA 0.438 4.608 4.170 0.001 0.000 0.293 122 I C -0.272 175.903 176.117 0.097 0.000 0.987 122 I CA -0.354 61.009 61.300 0.106 0.000 1.185 122 I CB 1.829 39.891 38.000 0.103 0.000 1.341 122 I HN 0.684 nan 8.210 nan 0.000 0.455 123 N N 6.675 125.438 118.700 0.104 0.000 2.392 123 N HA 0.536 5.277 4.740 0.001 0.000 0.283 123 N C -1.200 174.372 175.510 0.103 0.000 1.003 123 N CA -0.449 52.658 53.050 0.094 0.000 0.892 123 N CB 1.165 39.705 38.487 0.089 0.000 1.193 123 N HN 0.494 nan 8.380 nan 0.000 0.487 124 M N 2.399 122.057 119.600 0.097 0.000 2.016 124 M HA 0.215 4.696 4.480 0.001 0.000 0.315 124 M C -0.534 175.830 176.300 0.107 0.000 0.930 124 M CA -0.389 54.974 55.300 0.105 0.000 0.899 124 M CB 1.273 33.932 32.600 0.097 0.000 1.401 124 M HN 0.431 nan 8.290 nan 0.000 0.386 125 S N 4.397 120.181 115.700 0.141 0.000 4.069 125 S HA 0.421 4.892 4.470 0.001 0.000 0.192 125 S C -0.514 174.173 174.600 0.145 0.000 1.441 125 S CA -0.423 57.880 58.200 0.172 0.000 0.994 125 S CB -0.961 62.388 63.200 0.247 0.000 1.456 125 S HN 0.555 nan 8.310 nan 0.000 0.458 126 L N -2.314 118.961 121.223 0.086 0.000 2.869 126 L HA 1.037 5.378 4.340 0.001 0.000 0.265 126 L C -0.578 176.332 176.870 0.067 0.000 1.011 126 L CA -0.693 54.178 54.840 0.052 0.000 0.913 126 L CB 0.961 43.058 42.059 0.064 0.000 1.490 126 L HN 0.144 nan 8.230 nan 0.000 0.410 127 G N -1.415 107.430 108.800 0.074 0.000 2.489 127 G HA2 0.687 4.647 3.960 0.001 0.000 0.291 127 G HA3 0.687 4.647 3.960 0.001 0.000 0.291 127 G C -1.399 173.590 174.900 0.148 0.000 1.487 127 G CA -0.075 45.094 45.100 0.115 0.000 0.795 127 G HN 1.147 nan 8.290 nan 0.000 0.513 128 G N -1.493 107.457 108.800 0.251 0.000 2.714 128 G HA2 0.734 4.694 3.960 0.001 0.000 0.292 128 G HA3 0.734 4.694 3.960 0.001 0.000 0.292 128 G C 0.835 175.893 174.900 0.263 0.000 1.308 128 G CA 0.423 45.673 45.100 0.250 0.000 0.964 128 G HN 1.556 nan 8.290 nan 0.000 0.484 129 A N -0.496 122.443 122.820 0.199 0.000 2.014 129 A HA 0.372 4.693 4.320 0.001 0.000 0.218 129 A C 1.574 179.318 177.584 0.266 0.000 1.163 129 A CA 1.698 53.844 52.037 0.183 0.000 0.652 129 A CB -0.479 18.581 19.000 0.100 0.000 0.808 129 A HN 1.524 nan 8.150 nan 0.000 0.449 130 S N -1.763 114.063 115.700 0.210 0.000 2.600 130 S HA 0.673 5.144 4.470 0.001 0.000 0.300 130 S C 0.243 174.602 174.600 -0.402 0.000 1.087 130 S CA -0.227 57.950 58.200 -0.039 0.000 0.965 130 S CB 1.372 64.575 63.200 0.004 0.000 1.089 130 S HN 0.683 nan 8.310 nan 0.000 0.496 131 G N 0.550 108.701 108.800 -1.082 0.000 2.562 131 G HA2 0.528 4.489 3.960 0.001 0.000 0.275 131 G HA3 0.528 4.489 3.960 0.001 0.000 0.275 131 G C -0.245 174.415 174.900 -0.400 0.000 1.196 131 G CA -0.230 44.282 45.100 -0.979 0.000 0.908 131 G HN 1.435 nan 8.290 nan 0.000 0.524 132 S N -2.038 113.466 115.700 -0.326 0.000 2.548 132 S HA 0.478 4.949 4.470 0.001 0.000 0.286 132 S C 1.065 175.583 174.600 -0.137 0.000 1.098 132 S CA 0.364 58.456 58.200 -0.180 0.000 0.930 132 S CB 1.669 64.781 63.200 -0.146 0.000 1.070 132 S HN 1.118 nan 8.310 nan 0.000 0.480 133 T N -0.015 114.481 114.554 -0.097 0.000 2.867 133 T HA -0.000 4.350 4.350 0.001 0.000 0.268 133 T C 2.009 176.631 174.700 -0.130 0.000 1.057 133 T CA 1.242 63.276 62.100 -0.110 0.000 1.136 133 T CB -0.899 67.927 68.868 -0.070 0.000 0.874 133 T HN 1.017 nan 8.240 nan 0.000 0.466 134 A N 1.630 124.392 122.820 -0.098 0.000 1.908 134 A HA 0.059 4.379 4.320 0.001 0.000 0.218 134 A C 2.505 180.016 177.584 -0.122 0.000 1.181 134 A CA 1.886 53.870 52.037 -0.088 0.000 0.627 134 A CB -0.864 18.109 19.000 -0.045 0.000 0.818 134 A HN 0.649 nan 8.150 nan 0.000 0.445 135 M N -0.792 118.714 119.600 -0.158 0.000 2.132 135 M HA -0.127 4.353 4.480 0.001 0.000 0.263 135 M C 2.156 178.295 176.300 -0.268 0.000 1.065 135 M CA 2.268 57.469 55.300 -0.165 0.000 1.122 135 M CB -0.172 32.311 32.600 -0.196 0.000 1.365 135 M HN 0.413 nan 8.290 nan 0.000 0.411 136 K N -0.081 120.027 120.400 -0.486 0.000 2.026 136 K HA -0.207 4.114 4.320 0.001 0.000 0.208 136 K C 1.892 178.245 176.600 -0.411 0.000 1.048 136 K CA 1.891 57.669 56.287 -0.849 0.000 0.929 136 K CB -0.122 31.849 32.500 -0.882 0.000 0.713 136 K HN 0.515 nan 8.250 nan 0.000 0.439 137 Q N -0.250 119.399 119.800 -0.252 0.000 2.135 137 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 137 Q C 2.059 177.990 176.000 -0.114 0.000 0.981 137 Q CA 1.637 57.350 55.803 -0.150 0.000 0.856 137 Q CB -0.134 28.540 28.738 -0.107 0.000 0.902 137 Q HN 0.415 nan 8.270 nan 0.000 0.425 138 A N 0.524 123.276 122.820 -0.113 0.000 1.873 138 A HA -0.138 4.182 4.320 0.001 0.000 0.215 138 A C 2.332 179.888 177.584 -0.047 0.000 1.186 138 A CA 1.602 53.598 52.037 -0.069 0.000 0.616 138 A CB -0.891 18.073 19.000 -0.060 0.000 0.823 138 A HN 0.328 nan 8.150 nan 0.000 0.442 139 V N -1.801 118.074 119.914 -0.066 0.000 2.515 139 V HA -0.167 3.954 4.120 0.001 0.000 0.250 139 V C 1.718 177.816 176.094 0.007 0.000 1.058 139 V CA 2.344 64.634 62.300 -0.016 0.000 1.064 139 V CB -0.968 30.858 31.823 0.005 0.000 0.675 139 V HN 0.351 nan 8.190 nan 0.000 0.461 140 D N 1.068 121.442 120.400 -0.044 0.000 2.117 140 D HA -0.146 4.494 4.640 0.001 0.000 0.198 140 D C 2.100 178.426 176.300 0.043 0.000 0.982 140 D CA 1.934 55.941 54.000 0.012 0.000 0.828 140 D CB -0.452 40.320 40.800 -0.046 0.000 0.967 140 D HN 0.618 nan 8.370 nan 0.000 0.464 141 N N 0.341 119.041 118.700 0.001 0.000 2.142 141 N HA -0.102 4.639 4.740 0.001 0.000 0.186 141 N C 1.589 177.107 175.510 0.014 0.000 1.023 141 N CA 1.589 54.637 53.050 -0.004 0.000 0.852 141 N CB -0.084 38.388 38.487 -0.024 0.000 0.998 141 N HN 0.064 nan 8.380 nan 0.000 0.424 142 A N -0.476 122.365 122.820 0.034 0.000 1.877 142 A HA -0.163 4.157 4.320 0.001 0.000 0.216 142 A C 2.176 179.817 177.584 0.095 0.000 1.186 142 A CA 1.368 53.434 52.037 0.048 0.000 0.620 142 A CB -1.327 17.708 19.000 0.058 0.000 0.822 142 A HN 0.545 nan 8.150 nan 0.000 0.443 143 Y N 0.743 121.036 120.300 -0.012 0.000 2.128 143 Y HA -0.129 4.421 4.550 0.001 0.000 0.284 143 Y C 2.694 178.587 175.900 -0.012 0.000 1.154 143 Y CA 1.077 59.174 58.100 -0.006 0.000 1.149 143 Y CB -0.749 37.712 38.460 0.001 0.000 0.976 143 Y HN 0.307 nan 8.280 nan 0.000 0.505 144 A N 0.354 123.144 122.820 -0.050 0.000 1.972 144 A HA -0.168 4.152 4.320 0.001 0.000 0.219 144 A C 2.097 179.606 177.584 -0.126 0.000 1.169 144 A CA 1.546 53.504 52.037 -0.130 0.000 0.635 144 A CB -0.410 18.560 19.000 -0.051 0.000 0.810 144 A HN 0.378 nan 8.150 nan 0.000 0.446 145 R N -1.199 119.253 120.500 -0.080 0.000 2.313 145 R HA 0.129 4.470 4.340 0.001 0.000 0.199 145 R C 1.153 177.406 176.300 -0.078 0.000 0.958 145 R CA 0.762 56.819 56.100 -0.071 0.000 1.047 145 R CB -0.575 29.693 30.300 -0.053 0.000 0.955 145 R HN 0.900 nan 8.270 nan 0.000 0.481 146 G N 0.412 109.151 108.800 -0.101 0.000 2.138 146 G HA2 -0.222 3.739 3.960 0.001 0.000 0.193 146 G HA3 -0.222 3.739 3.960 0.001 0.000 0.193 146 G C -0.062 174.823 174.900 -0.025 0.000 0.998 146 G CA -0.076 44.968 45.100 -0.093 0.000 0.668 146 G HN 0.106 nan 8.290 nan 0.000 0.516 147 V N 1.120 121.046 119.914 0.020 0.000 2.498 147 V HA 0.472 4.592 4.120 0.001 0.000 0.279 147 V C 1.095 177.285 176.094 0.161 0.000 1.048 147 V CA -0.724 61.617 62.300 0.069 0.000 0.967 147 V CB 1.772 33.632 31.823 0.062 0.000 0.988 147 V HN 0.247 nan 8.190 nan 0.000 0.473 148 V N 6.244 126.241 119.914 0.138 0.000 2.439 148 V HA 0.161 4.281 4.120 0.001 0.000 0.271 148 V C 0.153 176.318 176.094 0.119 0.000 1.040 148 V CA -0.108 62.289 62.300 0.162 0.000 1.002 148 V CB 1.105 32.998 31.823 0.116 0.000 1.000 148 V HN 0.632 nan 8.190 nan 0.000 0.477 149 V N 6.482 126.456 119.914 0.100 0.000 2.370 149 V HA 0.491 4.612 4.120 0.001 0.000 0.283 149 V C -0.085 176.021 176.094 0.020 0.000 1.023 149 V CA -0.474 61.860 62.300 0.057 0.000 0.857 149 V CB 1.640 33.490 31.823 0.045 0.000 0.985 149 V HN 0.592 nan 8.190 nan 0.000 0.443 150 V N 3.588 123.527 119.914 0.041 0.000 2.604 150 V HA 0.960 5.080 4.120 0.001 0.000 0.305 150 V C 0.103 176.223 176.094 0.043 0.000 1.043 150 V CA -0.423 61.898 62.300 0.035 0.000 0.888 150 V CB 1.698 33.551 31.823 0.050 0.000 0.995 150 V HN 1.050 nan 8.190 nan 0.000 0.429 151 A N 2.919 125.757 122.820 0.030 0.000 2.572 151 A HA 0.932 5.253 4.320 0.001 0.000 0.295 151 A C -0.202 177.396 177.584 0.025 0.000 1.072 151 A CA -0.292 51.767 52.037 0.036 0.000 0.691 151 A CB 1.596 20.615 19.000 0.031 0.000 1.291 151 A HN 1.598 nan 8.150 nan 0.000 0.404 152 A N 0.568 123.412 122.820 0.040 0.000 2.520 152 A HA 0.499 4.820 4.320 0.001 0.000 0.245 152 A C 1.367 178.950 177.584 -0.001 0.000 1.072 152 A CA 0.473 52.531 52.037 0.034 0.000 0.761 152 A CB -0.106 18.929 19.000 0.057 0.000 1.004 152 A HN 2.184 nan 8.150 nan 0.000 0.499 153 A N 2.412 125.222 122.820 -0.017 0.000 1.969 153 A HA 0.454 4.775 4.320 0.001 0.000 0.218 153 A C 1.421 178.966 177.584 -0.066 0.000 1.169 153 A CA 1.623 53.620 52.037 -0.065 0.000 0.635 153 A CB -0.665 18.286 19.000 -0.081 0.000 0.810 153 A HN 2.767 nan 8.150 nan 0.000 0.445 154 G N -1.842 106.949 108.800 -0.014 0.000 2.375 154 G HA2 0.142 4.102 3.960 0.001 0.000 0.663 154 G HA3 0.142 4.102 3.960 0.001 0.000 0.663 154 G C -0.969 173.964 174.900 0.055 0.000 1.391 154 G CA -0.286 44.812 45.100 -0.003 0.000 0.949 154 G HN 0.154 nan 8.290 nan 0.000 0.646 155 N N 0.178 118.913 118.700 0.058 0.000 2.467 155 N HA 0.261 5.001 4.740 0.001 0.000 0.278 155 N C 1.035 176.603 175.510 0.098 0.000 1.306 155 N CA 0.181 53.310 53.050 0.131 0.000 0.905 155 N CB 1.277 39.758 38.487 -0.010 0.000 1.236 155 N HN 0.341 nan 8.380 nan 0.000 0.509 156 S N -0.409 115.325 115.700 0.057 0.000 2.575 156 S HA 0.278 4.749 4.470 0.001 0.000 0.215 156 S C 1.314 175.939 174.600 0.042 0.000 0.966 156 S CA 0.200 58.421 58.200 0.035 0.000 0.911 156 S CB 0.277 63.479 63.200 0.004 0.000 0.780 156 S HN 0.684 nan 8.310 nan 0.000 0.514 157 G N 2.853 111.687 108.800 0.057 0.000 2.569 157 G HA2 -0.259 3.702 3.960 0.001 0.000 0.259 157 G HA3 -0.259 3.702 3.960 0.001 0.000 0.259 157 G C -0.515 174.398 174.900 0.022 0.000 1.263 157 G CA -0.053 45.075 45.100 0.047 0.000 0.928 157 G HN 0.614 nan 8.290 nan 0.000 0.572 158 N N -1.045 117.691 118.700 0.059 0.000 2.312 158 N HA 0.645 5.386 4.740 0.001 0.000 0.296 158 N C -1.122 174.449 175.510 0.103 0.000 1.193 158 N CA 0.080 53.191 53.050 0.102 0.000 0.773 158 N CB 2.170 40.793 38.487 0.227 0.000 1.435 158 N HN 1.296 nan 8.380 nan 0.000 0.484 159 S N 0.266 116.033 115.700 0.112 0.000 2.397 159 S HA 0.510 4.980 4.470 0.001 0.000 0.190 159 S C 0.469 175.119 174.600 0.083 0.000 1.100 159 S CA 0.413 58.662 58.200 0.083 0.000 1.150 159 S CB -0.838 62.396 63.200 0.057 0.000 1.302 159 S HN 1.294 nan 8.310 nan 0.000 0.417 160 G N 3.800 112.651 108.800 0.084 0.000 2.622 160 G HA2 -0.289 3.671 3.960 0.001 0.000 0.307 160 G HA3 -0.289 3.671 3.960 0.001 0.000 0.307 160 G C 0.778 175.685 174.900 0.011 0.000 1.226 160 G CA 0.493 45.620 45.100 0.045 0.000 0.997 160 G HN 1.350 nan 8.290 nan 0.000 0.551 161 S N 0.998 116.668 115.700 -0.051 0.000 2.577 161 S HA 0.356 4.826 4.470 0.001 0.000 0.219 161 S C 0.801 175.433 174.600 0.053 0.000 0.962 161 S CA 0.876 58.978 58.200 -0.162 0.000 0.921 161 S CB 0.386 63.474 63.200 -0.188 0.000 0.789 161 S HN 0.806 nan 8.310 nan 0.000 0.497 162 T N 4.066 118.692 114.554 0.121 0.000 2.916 162 T HA 0.072 4.422 4.350 0.001 0.000 0.303 162 T C 0.246 175.044 174.700 0.163 0.000 1.025 162 T CA -0.190 61.979 62.100 0.116 0.000 1.142 162 T CB 0.220 69.129 68.868 0.068 0.000 0.947 162 T HN 0.184 nan 8.240 nan 0.000 0.544 163 N N 2.287 121.040 118.700 0.088 0.000 2.430 163 N HA 0.048 4.789 4.740 0.001 0.000 0.265 163 N C 0.737 176.206 175.510 -0.067 0.000 1.100 163 N CA -0.049 52.989 53.050 -0.019 0.000 0.961 163 N CB 0.969 39.444 38.487 -0.021 0.000 1.075 163 N HN 0.752 nan 8.380 nan 0.000 0.478 164 T N 1.043 115.520 114.554 -0.130 0.000 3.182 164 T HA 0.253 4.603 4.350 0.001 0.000 0.277 164 T C 0.780 175.393 174.700 -0.146 0.000 1.013 164 T CA -0.467 61.571 62.100 -0.104 0.000 0.900 164 T CB -0.089 68.736 68.868 -0.071 0.000 1.098 164 T HN 0.247 nan 8.240 nan 0.000 0.543 165 I N 3.020 123.463 120.570 -0.211 0.000 2.618 165 I HA 0.418 4.589 4.170 0.001 0.000 0.284 165 I C 1.287 177.209 176.117 -0.325 0.000 1.146 165 I CA -0.279 60.867 61.300 -0.256 0.000 1.425 165 I CB 0.072 37.893 38.000 -0.299 0.000 1.383 165 I HN 0.349 nan 8.210 nan 0.000 0.562 166 G N 6.021 114.651 108.800 -0.283 0.000 2.568 166 G HA2 0.489 4.449 3.960 0.001 0.000 0.293 166 G HA3 0.489 4.449 3.960 0.001 0.000 0.293 166 G C -1.410 173.193 174.900 -0.495 0.000 1.347 166 G CA -0.349 44.578 45.100 -0.287 0.000 1.039 166 G HN 0.436 nan 8.290 nan 0.000 0.523 167 Y N -0.477 119.733 120.300 -0.150 0.000 2.409 167 Y HA 0.383 4.933 4.550 0.001 0.000 0.339 167 Y C -1.313 174.530 175.900 -0.094 0.000 1.033 167 Y CA -2.020 55.926 58.100 -0.257 0.000 1.094 167 Y CB 2.747 41.007 38.460 -0.333 0.000 1.210 167 Y HN 0.306 nan 8.280 nan 0.000 0.456 168 P HA 0.014 nan 4.420 nan 0.000 0.249 168 P C 0.893 178.159 177.300 -0.056 0.000 1.229 168 P CA 0.812 63.967 63.100 0.092 0.000 0.788 168 P CB 0.165 32.012 31.700 0.245 0.000 1.072 169 A N 1.351 124.099 122.820 -0.121 0.000 1.986 169 A HA -0.219 4.102 4.320 0.001 0.000 0.220 169 A C 2.323 179.766 177.584 -0.235 0.000 1.171 169 A CA 1.789 53.740 52.037 -0.144 0.000 0.640 169 A CB -1.175 17.741 19.000 -0.139 0.000 0.811 169 A HN 0.166 nan 8.150 nan 0.000 0.451 170 K N -1.716 118.405 120.400 -0.466 0.000 2.365 170 K HA -0.062 4.259 4.320 0.001 0.000 0.199 170 K C -0.534 175.887 176.600 -0.298 0.000 1.045 170 K CA 0.080 56.060 56.287 -0.513 0.000 0.962 170 K CB -0.152 31.768 32.500 -0.967 0.000 0.759 170 K HN 0.489 nan 8.250 nan 0.000 0.469 171 Y N 1.926 122.189 120.300 -0.063 0.000 2.511 171 Y HA -0.081 4.470 4.550 0.001 0.000 0.332 171 Y C 1.245 177.105 175.900 -0.067 0.000 1.177 171 Y CA -0.731 57.359 58.100 -0.017 0.000 1.422 171 Y CB 0.486 38.953 38.460 0.011 0.000 1.271 171 Y HN 0.196 nan 8.280 nan 0.000 0.550 172 D N -0.919 119.555 120.400 0.124 0.000 2.350 172 D HA -0.153 4.488 4.640 0.001 0.000 0.216 172 D C 1.291 177.538 176.300 -0.088 0.000 0.968 172 D CA 1.203 55.210 54.000 0.013 0.000 0.894 172 D CB -0.496 40.324 40.800 0.033 0.000 0.909 172 D HN 0.437 nan 8.370 nan 0.000 0.520 173 S N -0.706 114.942 115.700 -0.086 0.000 2.603 173 S HA 0.185 4.655 4.470 0.001 0.000 0.220 173 S C 0.655 175.004 174.600 -0.419 0.000 0.967 173 S CA -0.501 57.511 58.200 -0.313 0.000 0.920 173 S CB -0.019 63.148 63.200 -0.055 0.000 0.773 173 S HN 0.083 nan 8.310 nan 0.000 0.529 174 V N 1.871 121.664 119.914 -0.202 0.000 2.656 174 V HA 0.451 4.572 4.120 0.001 0.000 0.307 174 V C -0.340 175.681 176.094 -0.121 0.000 1.051 174 V CA -1.016 61.210 62.300 -0.124 0.000 0.893 174 V CB 1.795 33.617 31.823 -0.002 0.000 0.999 174 V HN 0.352 nan 8.190 nan 0.000 0.426 175 I N 3.918 124.430 120.570 -0.096 0.000 2.363 175 I HA 0.424 4.595 4.170 0.001 0.000 0.292 175 I C 0.811 176.901 176.117 -0.044 0.000 1.075 175 I CA 0.066 61.328 61.300 -0.065 0.000 1.333 175 I CB 1.084 39.064 38.000 -0.033 0.000 1.415 175 I HN 0.727 nan 8.210 nan 0.000 0.502 176 A N 7.280 130.065 122.820 -0.059 0.000 2.354 176 A HA 0.552 4.872 4.320 0.001 0.000 0.281 176 A C -0.268 177.289 177.584 -0.045 0.000 1.174 176 A CA -0.324 51.674 52.037 -0.065 0.000 0.828 176 A CB 0.333 19.269 19.000 -0.105 0.000 1.099 176 A HN 0.497 nan 8.150 nan 0.000 0.516 177 V N 3.643 123.541 119.914 -0.026 0.000 2.378 177 V HA 0.573 4.693 4.120 0.001 0.000 0.288 177 V C 1.007 177.094 176.094 -0.011 0.000 1.016 177 V CA -0.081 62.215 62.300 -0.008 0.000 0.840 177 V CB 1.174 33.008 31.823 0.018 0.000 0.994 177 V HN 1.094 nan 8.190 nan 0.000 0.431 178 G N 3.151 111.935 108.800 -0.027 0.000 2.557 178 G HA2 0.685 4.646 3.960 0.001 0.000 0.292 178 G HA3 0.685 4.646 3.960 0.001 0.000 0.292 178 G C -0.396 174.492 174.900 -0.020 0.000 1.237 178 G CA -0.161 44.918 45.100 -0.035 0.000 0.978 178 G HN 1.066 nan 8.290 nan 0.000 0.498 179 A N -0.682 122.111 122.820 -0.045 0.000 2.331 179 A HA 0.705 5.026 4.320 0.001 0.000 0.320 179 A C 0.000 177.525 177.584 -0.099 0.000 1.138 179 A CA -0.413 51.598 52.037 -0.043 0.000 0.790 179 A CB 1.282 20.304 19.000 0.037 0.000 1.206 179 A HN 1.767 nan 8.150 nan 0.000 0.470 180 V N 0.119 120.012 119.914 -0.036 0.000 3.166 180 V HA 0.882 5.003 4.120 0.001 0.000 0.317 180 V C -0.327 175.790 176.094 0.038 0.000 1.136 180 V CA -0.628 61.665 62.300 -0.010 0.000 1.035 180 V CB 1.696 33.541 31.823 0.038 0.000 1.110 180 V HN 0.935 nan 8.190 nan 0.000 0.450 181 D N 0.072 120.492 120.400 0.035 0.000 2.588 181 D HA 0.364 5.004 4.640 0.001 0.000 0.268 181 D C 1.178 177.481 176.300 0.005 0.000 1.176 181 D CA 0.108 54.134 54.000 0.044 0.000 1.080 181 D CB 0.914 41.699 40.800 -0.025 0.000 1.186 181 D HN 0.731 nan 8.370 nan 0.000 0.619 182 S N -1.266 114.272 115.700 -0.270 0.000 2.515 182 S HA -0.087 4.384 4.470 0.001 0.000 0.231 182 S C 0.685 175.187 174.600 -0.164 0.000 0.987 182 S CA 0.127 58.052 58.200 -0.458 0.000 0.936 182 S CB -0.632 61.990 63.200 -0.964 0.000 0.766 182 S HN 0.461 nan 8.310 nan 0.000 0.528 183 N N 1.372 120.008 118.700 -0.105 0.000 2.322 183 N HA 0.151 4.891 4.740 0.001 0.000 0.194 183 N C -0.198 175.299 175.510 -0.023 0.000 1.126 183 N CA 0.587 53.605 53.050 -0.055 0.000 0.845 183 N CB 0.259 38.713 38.487 -0.055 0.000 0.976 183 N HN 0.367 nan 8.380 nan 0.000 0.475 184 S N 0.163 115.863 115.700 0.000 0.000 3.476 184 S HA -0.183 4.287 4.470 0.001 0.000 0.309 184 S C -0.163 174.446 174.600 0.014 0.000 1.222 184 S CA 0.433 58.643 58.200 0.016 0.000 0.922 184 S CB -1.918 61.285 63.200 0.004 0.000 1.023 184 S HN 0.583 nan 8.310 nan 0.000 0.591 185 N N 1.000 119.706 118.700 0.010 0.000 2.498 185 N HA 0.356 5.097 4.740 0.001 0.000 0.287 185 N C 0.046 175.574 175.510 0.029 0.000 1.097 185 N CA -0.808 52.261 53.050 0.031 0.000 0.973 185 N CB 0.574 39.057 38.487 -0.007 0.000 1.153 185 N HN 0.309 nan 8.380 nan 0.000 0.472 186 R N 1.726 122.273 120.500 0.078 0.000 2.538 186 R HA 0.148 4.489 4.340 0.001 0.000 0.282 186 R C -0.493 175.693 176.300 -0.190 0.000 1.009 186 R CA -0.370 55.683 56.100 -0.079 0.000 1.063 186 R CB 0.278 30.433 30.300 -0.242 0.000 0.945 186 R HN 0.606 nan 8.270 nan 0.000 0.414 187 A N 3.695 126.315 122.820 -0.332 0.000 2.440 187 A HA 0.118 4.439 4.320 0.001 0.000 0.251 187 A C 1.074 178.316 177.584 -0.570 0.000 1.089 187 A CA -0.155 51.546 52.037 -0.561 0.000 0.779 187 A CB 0.759 19.084 19.000 -1.125 0.000 1.022 187 A HN 0.986 nan 8.150 nan 0.000 0.492 188 S N 1.139 116.620 115.700 -0.366 0.000 2.400 188 S HA -0.178 4.293 4.470 0.001 0.000 0.232 188 S C 1.371 175.898 174.600 -0.122 0.000 1.025 188 S CA 2.124 60.218 58.200 -0.178 0.000 0.993 188 S CB -0.572 62.597 63.200 -0.052 0.000 0.808 188 S HN 0.939 nan 8.310 nan 0.000 0.478 189 F N 1.727 121.670 119.950 -0.012 0.000 2.502 189 F HA 0.335 4.862 4.527 0.001 0.000 0.298 189 F C 1.040 176.822 175.800 -0.030 0.000 1.111 189 F CA -0.358 57.633 58.000 -0.015 0.000 1.445 189 F CB -1.046 37.949 39.000 -0.009 0.000 1.081 189 F HN -0.064 nan 8.300 nan 0.000 0.558 190 S N 1.422 116.981 115.700 -0.235 0.000 2.515 190 S HA 0.134 4.604 4.470 0.001 0.000 0.285 190 S C 0.527 175.083 174.600 -0.073 0.000 1.265 190 S CA -0.425 57.712 58.200 -0.104 0.000 1.079 190 S CB -0.143 62.898 63.200 -0.265 0.000 0.877 190 S HN 0.394 nan 8.310 nan 0.000 0.493 191 S N 2.755 118.427 115.700 -0.047 0.000 2.576 191 S HA 0.388 4.859 4.470 0.001 0.000 0.272 191 S C 0.036 174.489 174.600 -0.245 0.000 1.352 191 S CA -0.275 57.853 58.200 -0.120 0.000 1.021 191 S CB 0.757 63.891 63.200 -0.109 0.000 0.887 191 S HN 0.886 nan 8.310 nan 0.000 0.542 192 V N -1.326 118.364 119.914 -0.373 0.000 3.040 192 V HA 1.091 5.211 4.120 0.001 0.000 0.312 192 V C 0.060 175.628 176.094 -0.876 0.000 1.115 192 V CA -0.064 61.798 62.300 -0.730 0.000 0.998 192 V CB 1.250 32.485 31.823 -0.979 0.000 1.042 192 V HN 1.284 nan 8.190 nan 0.000 0.433 193 G N 0.423 108.499 108.800 -1.205 0.000 2.369 193 G HA2 0.554 4.515 3.960 0.001 0.000 0.307 193 G HA3 0.554 4.515 3.960 0.001 0.000 0.307 193 G C 0.364 175.052 174.900 -0.353 0.000 1.327 193 G CA -0.179 44.493 45.100 -0.713 0.000 0.963 193 G HN 1.844 nan 8.290 nan 0.000 0.590 194 A N -0.648 122.102 122.820 -0.116 0.000 1.978 194 A HA 0.069 4.389 4.320 0.001 0.000 0.220 194 A C 1.901 179.441 177.584 -0.073 0.000 1.170 194 A CA 2.598 54.612 52.037 -0.038 0.000 0.636 194 A CB -0.383 18.620 19.000 0.006 0.000 0.810 194 A HN 0.745 nan 8.150 nan 0.000 0.448 195 E N -0.978 119.150 120.200 -0.119 0.000 2.435 195 E HA 0.122 4.472 4.350 0.001 0.000 0.195 195 E C 0.339 176.867 176.600 -0.121 0.000 1.029 195 E CA -0.307 56.024 56.400 -0.115 0.000 0.865 195 E CB -0.155 29.454 29.700 -0.151 0.000 0.833 195 E HN 0.477 nan 8.360 nan 0.000 0.510 196 L N 1.342 122.473 121.223 -0.155 0.000 2.601 196 L HA -0.069 4.271 4.340 0.001 0.000 0.277 196 L C 0.993 177.820 176.870 -0.073 0.000 1.219 196 L CA 0.940 55.698 54.840 -0.137 0.000 0.915 196 L CB 0.634 42.577 42.059 -0.194 0.000 1.160 196 L HN 0.014 nan 8.230 nan 0.000 0.494 197 E N 3.527 123.697 120.200 -0.050 0.000 2.279 197 E HA 0.232 4.583 4.350 0.001 0.000 0.199 197 E C -0.397 176.207 176.600 0.007 0.000 0.893 197 E CA 0.639 57.029 56.400 -0.018 0.000 0.978 197 E CB 0.662 30.346 29.700 -0.026 0.000 0.964 197 E HN 0.543 nan 8.360 nan 0.000 0.486 198 V N -1.409 118.508 119.914 0.005 0.000 3.206 198 V HA 0.574 4.694 4.120 0.001 0.000 0.305 198 V C -0.764 175.341 176.094 0.018 0.000 1.257 198 V CA -1.214 61.101 62.300 0.024 0.000 1.057 198 V CB 1.872 33.713 31.823 0.030 0.000 1.075 198 V HN -0.010 nan 8.190 nan 0.000 0.443 199 M N 1.504 121.122 119.600 0.031 0.000 2.664 199 M HA 0.961 5.442 4.480 0.001 0.000 0.314 199 M C -0.118 176.187 176.300 0.009 0.000 1.200 199 M CA -0.367 54.946 55.300 0.021 0.000 0.916 199 M CB 1.704 34.334 32.600 0.050 0.000 1.717 199 M HN 1.325 nan 8.290 nan 0.000 0.470 200 A N 1.759 124.565 122.820 -0.023 0.000 2.593 200 A HA 0.900 5.220 4.320 0.001 0.000 0.290 200 A C -2.849 174.623 177.584 -0.187 0.000 1.126 200 A CA -1.450 50.534 52.037 -0.088 0.000 0.695 200 A CB 1.188 20.150 19.000 -0.064 0.000 1.290 200 A HN 0.512 nan 8.150 nan 0.000 0.414 201 P HA 0.264 nan 4.420 nan 0.000 0.265 201 P C 0.591 177.713 177.300 -0.296 0.000 1.222 201 P CA 0.901 63.788 63.100 -0.355 0.000 0.767 201 P CB 0.675 31.982 31.700 -0.656 0.000 0.801 202 G N 2.192 110.994 108.800 0.002 0.000 3.443 202 G HA2 0.412 4.373 3.960 0.001 0.000 0.252 202 G HA3 0.412 4.373 3.960 0.001 0.000 0.252 202 G C -0.003 175.065 174.900 0.280 0.000 1.015 202 G CA 0.086 45.264 45.100 0.131 0.000 0.891 202 G HN 0.647 nan 8.290 nan 0.000 0.510 203 A N 0.126 123.114 122.820 0.279 0.000 2.288 203 A HA 0.662 4.983 4.320 0.001 0.000 0.320 203 A C 1.124 178.890 177.584 0.302 0.000 1.217 203 A CA 0.174 52.386 52.037 0.292 0.000 0.840 203 A CB 0.480 19.598 19.000 0.196 0.000 1.179 203 A HN 1.632 nan 8.150 nan 0.000 0.504 204 G N 1.404 110.356 108.800 0.253 0.000 2.314 204 G HA2 -0.083 3.878 3.960 0.001 0.000 0.292 204 G HA3 -0.083 3.878 3.960 0.001 0.000 0.292 204 G C -0.055 175.071 174.900 0.377 0.000 1.059 204 G CA 0.243 45.493 45.100 0.249 0.000 0.982 204 G HN 1.322 nan 8.290 nan 0.000 0.505 205 V N 1.108 121.234 119.914 0.354 0.000 2.406 205 V HA 0.424 4.544 4.120 0.001 0.000 0.272 205 V C 0.283 176.645 176.094 0.447 0.000 1.043 205 V CA -0.959 61.565 62.300 0.374 0.000 0.915 205 V CB 1.169 33.179 31.823 0.312 0.000 0.988 205 V HN 0.370 nan 8.190 nan 0.000 0.466 206 Y N 4.399 124.812 120.300 0.189 0.000 2.313 206 Y HA 0.647 5.198 4.550 0.001 0.000 0.332 206 Y C 0.358 176.245 175.900 -0.022 0.000 1.071 206 Y CA 0.177 58.322 58.100 0.075 0.000 1.169 206 Y CB 1.487 39.989 38.460 0.071 0.000 1.192 206 Y HN 0.707 nan 8.280 nan 0.000 0.487 207 S N 2.109 117.491 115.700 -0.531 0.000 2.727 207 S HA 0.466 4.937 4.470 0.001 0.000 0.278 207 S C -1.101 173.226 174.600 -0.455 0.000 1.186 207 S CA -0.384 57.501 58.200 -0.526 0.000 0.836 207 S CB 0.436 63.326 63.200 -0.517 0.000 1.186 207 S HN 0.811 nan 8.310 nan 0.000 0.499 208 T N 0.648 115.016 114.554 -0.310 0.000 2.903 208 T HA 0.455 4.805 4.350 0.001 0.000 0.314 208 T C -0.843 173.748 174.700 -0.182 0.000 1.078 208 T CA 0.211 62.080 62.100 -0.385 0.000 1.114 208 T CB 0.243 68.713 68.868 -0.665 0.000 0.987 208 T HN 0.593 nan 8.240 nan 0.000 0.548 209 Y N 1.840 121.983 120.300 -0.263 0.000 2.521 209 Y HA 0.447 4.997 4.550 0.001 0.000 0.332 209 Y C -2.883 172.984 175.900 -0.055 0.000 1.121 209 Y CA -2.395 55.634 58.100 -0.117 0.000 1.037 209 Y CB 2.231 40.633 38.460 -0.096 0.000 1.330 209 Y HN 0.526 nan 8.280 nan 0.000 0.452 210 P HA 0.254 nan 4.420 nan 0.000 0.274 210 P C -1.053 176.146 177.300 -0.168 0.000 1.231 210 P CA -0.138 62.816 63.100 -0.243 0.000 0.790 210 P CB 0.853 32.383 31.700 -0.283 0.000 0.951 211 T N 3.395 117.877 114.554 -0.119 0.000 2.749 211 T HA 0.189 4.539 4.350 0.001 0.000 0.287 211 T C 0.243 174.798 174.700 -0.241 0.000 0.970 211 T CA -0.247 61.754 62.100 -0.165 0.000 0.980 211 T CB -0.541 68.253 68.868 -0.123 0.000 0.924 211 T HN 0.417 nan 8.240 nan 0.000 0.456 212 N N 1.014 119.440 118.700 -0.456 0.000 2.725 212 N HA -0.148 4.593 4.740 0.001 0.000 0.249 212 N C 0.084 175.239 175.510 -0.591 0.000 1.103 212 N CA 1.372 53.980 53.050 -0.736 0.000 0.707 212 N CB -1.167 37.086 38.487 -0.390 0.000 1.043 212 N HN 0.672 nan 8.380 nan 0.000 0.553 213 T N -1.900 112.359 114.554 -0.491 0.000 2.604 213 T HA 0.760 5.111 4.350 0.001 0.000 0.267 213 T C -1.559 172.707 174.700 -0.724 0.000 0.923 213 T CA -0.369 61.510 62.100 -0.368 0.000 1.077 213 T CB 0.947 69.795 68.868 -0.033 0.000 1.392 213 T HN 0.061 nan 8.240 nan 0.000 0.531 214 Y N -0.705 119.662 120.300 0.111 0.000 2.562 214 Y HA 0.752 5.302 4.550 0.001 0.000 0.345 214 Y C -0.074 175.816 175.900 -0.016 0.000 1.045 214 Y CA -0.933 57.129 58.100 -0.063 0.000 1.028 214 Y CB 2.225 40.502 38.460 -0.306 0.000 1.297 214 Y HN 0.891 nan 8.280 nan 0.000 0.463 215 A N 0.277 123.080 122.820 -0.028 0.000 2.606 215 A HA 0.820 5.140 4.320 0.001 0.000 0.293 215 A C -1.432 176.211 177.584 0.099 0.000 1.082 215 A CA -0.855 51.142 52.037 -0.067 0.000 0.685 215 A CB 1.417 20.055 19.000 -0.603 0.000 1.284 215 A HN 0.549 nan 8.150 nan 0.000 0.408 216 T N 1.700 116.367 114.554 0.187 0.000 2.770 216 T HA 0.607 4.957 4.350 0.001 0.000 0.283 216 T C -0.860 173.965 174.700 0.208 0.000 0.988 216 T CA -0.075 62.193 62.100 0.279 0.000 0.957 216 T CB 0.355 69.350 68.868 0.211 0.000 0.930 216 T HN 0.393 nan 8.240 nan 0.000 0.443 217 L N 3.625 125.026 121.223 0.298 0.000 2.333 217 L HA 0.599 4.940 4.340 0.001 0.000 0.263 217 L C -0.098 176.812 176.870 0.065 0.000 1.014 217 L CA -0.805 54.097 54.840 0.104 0.000 0.820 217 L CB 1.904 43.934 42.059 -0.049 0.000 1.352 217 L HN 0.486 nan 8.230 nan 0.000 0.421 218 N N 0.546 119.244 118.700 -0.003 0.000 2.370 218 N HA 0.869 5.610 4.740 0.001 0.000 0.303 218 N C -0.370 175.028 175.510 -0.187 0.000 1.103 218 N CA -0.305 52.734 53.050 -0.018 0.000 0.848 218 N CB 2.286 40.741 38.487 -0.054 0.000 1.235 218 N HN 0.774 nan 8.380 nan 0.000 0.496 219 G N -1.055 107.659 108.800 -0.144 0.000 2.337 219 G HA2 -0.043 3.917 3.960 0.001 0.000 0.310 219 G HA3 -0.043 3.917 3.960 0.001 0.000 0.310 219 G C 0.492 175.482 174.900 0.149 0.000 1.534 219 G CA -0.090 44.866 45.100 -0.239 0.000 0.982 219 G HN 0.434 nan 8.290 nan 0.000 0.672 220 T N -1.530 113.151 114.554 0.210 0.000 2.929 220 T HA -0.046 4.304 4.350 0.001 0.000 0.271 220 T C 2.392 177.155 174.700 0.104 0.000 1.085 220 T CA 2.253 64.456 62.100 0.171 0.000 1.125 220 T CB -0.160 68.789 68.868 0.135 0.000 0.874 220 T HN 0.621 nan 8.240 nan 0.000 0.494 221 S N 1.376 117.132 115.700 0.094 0.000 2.392 221 S HA -0.096 4.374 4.470 0.001 0.000 0.232 221 S C 1.821 176.461 174.600 0.067 0.000 1.041 221 S CA 1.672 59.950 58.200 0.130 0.000 1.026 221 S CB -0.429 62.942 63.200 0.285 0.000 0.845 221 S HN 0.407 nan 8.310 nan 0.000 0.465 222 M N 0.493 120.117 119.600 0.040 0.000 2.388 222 M HA 0.233 4.713 4.480 0.001 0.000 0.265 222 M C 2.108 178.496 176.300 0.148 0.000 1.088 222 M CA 0.814 56.145 55.300 0.051 0.000 1.134 222 M CB -0.698 31.920 32.600 0.030 0.000 1.384 222 M HN 0.287 nan 8.290 nan 0.000 0.447 223 A N -1.138 121.732 122.820 0.082 0.000 1.872 223 A HA -0.112 4.209 4.320 0.001 0.000 0.214 223 A C 2.345 179.994 177.584 0.108 0.000 1.187 223 A CA 1.869 53.921 52.037 0.025 0.000 0.614 223 A CB -1.146 17.858 19.000 0.005 0.000 0.826 223 A HN 0.414 nan 8.150 nan 0.000 0.442 224 S N 0.184 115.944 115.700 0.099 0.000 2.368 224 S HA -0.134 4.337 4.470 0.001 0.000 0.226 224 S C -0.079 174.588 174.600 0.112 0.000 1.044 224 S CA 1.964 60.219 58.200 0.093 0.000 1.062 224 S CB -0.904 62.344 63.200 0.080 0.000 0.931 224 S HN 0.489 nan 8.310 nan 0.000 0.440 225 P HA -0.084 nan 4.420 nan 0.000 0.222 225 P C 0.554 177.896 177.300 0.071 0.000 1.147 225 P CA 1.391 64.540 63.100 0.081 0.000 0.790 225 P CB -0.329 31.399 31.700 0.047 0.000 0.780 226 H N -0.404 118.674 119.070 0.014 0.000 2.353 226 H HA -0.073 4.483 4.556 0.001 0.000 0.300 226 H C 1.998 177.336 175.328 0.017 0.000 1.090 226 H CA 1.391 57.442 56.048 0.006 0.000 1.327 226 H CB -1.106 28.652 29.762 -0.006 0.000 1.383 226 H HN -0.076 nan 8.280 nan 0.000 0.508 227 V N 0.298 120.301 119.914 0.149 0.000 2.453 227 V HA -0.166 3.955 4.120 0.001 0.000 0.247 227 V C 2.542 178.679 176.094 0.071 0.000 1.048 227 V CA 1.386 63.742 62.300 0.092 0.000 1.049 227 V CB -0.954 30.913 31.823 0.073 0.000 0.672 227 V HN 0.552 nan 8.190 nan 0.000 0.457 228 A N 0.835 123.697 122.820 0.070 0.000 1.902 228 A HA -0.088 4.232 4.320 0.001 0.000 0.217 228 A C 2.403 180.018 177.584 0.052 0.000 1.181 228 A CA 1.961 54.036 52.037 0.062 0.000 0.623 228 A CB -1.182 17.858 19.000 0.066 0.000 0.818 228 A HN 0.517 nan 8.150 nan 0.000 0.443 229 G N -0.693 108.129 108.800 0.037 0.000 2.408 229 G HA2 0.055 4.016 3.960 0.001 0.000 0.217 229 G HA3 0.055 4.016 3.960 0.001 0.000 0.217 229 G C 1.700 176.616 174.900 0.027 0.000 1.150 229 G CA 1.311 46.423 45.100 0.019 0.000 0.776 229 G HN 0.770 nan 8.290 nan 0.000 0.542 230 A N 1.250 124.092 122.820 0.037 0.000 1.902 230 A HA 0.291 4.611 4.320 0.001 0.000 0.217 230 A C 2.815 180.420 177.584 0.034 0.000 1.181 230 A CA 2.130 54.190 52.037 0.038 0.000 0.623 230 A CB -0.780 18.251 19.000 0.051 0.000 0.818 230 A HN 0.743 nan 8.150 nan 0.000 0.443 231 A N -0.063 122.783 122.820 0.043 0.000 1.908 231 A HA 0.114 4.435 4.320 0.001 0.000 0.218 231 A C 2.487 180.093 177.584 0.037 0.000 1.181 231 A CA 2.181 54.245 52.037 0.044 0.000 0.627 231 A CB -0.977 18.056 19.000 0.056 0.000 0.818 231 A HN 1.068 nan 8.150 nan 0.000 0.445 232 A N -0.375 122.469 122.820 0.040 0.000 1.930 232 A HA 0.010 4.330 4.320 0.001 0.000 0.217 232 A C 2.156 179.758 177.584 0.030 0.000 1.175 232 A CA 1.388 53.450 52.037 0.042 0.000 0.627 232 A CB -0.538 18.492 19.000 0.051 0.000 0.815 232 A HN 0.477 nan 8.150 nan 0.000 0.443 233 L N -0.683 120.555 121.223 0.024 0.000 2.046 233 L HA -0.173 4.167 4.340 0.001 0.000 0.208 233 L C 2.467 179.308 176.870 -0.049 0.000 1.077 233 L CA 1.254 56.105 54.840 0.017 0.000 0.747 233 L CB -0.554 41.521 42.059 0.026 0.000 0.896 233 L HN 0.366 nan 8.230 nan 0.000 0.432 234 I N -0.238 120.300 120.570 -0.053 0.000 2.226 234 I HA -0.320 3.851 4.170 0.001 0.000 0.245 234 I C 2.374 178.424 176.117 -0.112 0.000 1.100 234 I CA 1.425 62.663 61.300 -0.105 0.000 1.374 234 I CB -0.191 37.797 38.000 -0.021 0.000 1.057 234 I HN 0.210 nan 8.210 nan 0.000 0.413 235 L N 0.183 121.385 121.223 -0.035 0.000 2.217 235 L HA -0.140 4.200 4.340 0.001 0.000 0.211 235 L C 2.724 179.579 176.870 -0.024 0.000 1.107 235 L CA 1.275 56.110 54.840 -0.008 0.000 0.783 235 L CB -0.506 41.567 42.059 0.022 0.000 0.919 235 L HN 0.355 nan 8.230 nan 0.000 0.442 236 S N -0.492 115.192 115.700 -0.026 0.000 2.406 236 S HA -0.218 4.252 4.470 0.001 0.000 0.228 236 S C 1.984 176.539 174.600 -0.075 0.000 1.020 236 S CA 0.987 59.205 58.200 0.029 0.000 0.965 236 S CB -0.148 63.123 63.200 0.118 0.000 0.798 236 S HN 0.373 nan 8.310 nan 0.000 0.488 237 K N 0.279 120.416 120.400 -0.439 0.000 2.137 237 K HA 0.013 4.333 4.320 0.001 0.000 0.202 237 K C -0.047 176.245 176.600 -0.514 0.000 1.052 237 K CA 0.787 56.429 56.287 -1.075 0.000 0.961 237 K CB 0.120 31.719 32.500 -1.502 0.000 0.741 237 K HN 0.392 nan 8.250 nan 0.000 0.452 238 H N 0.096 119.031 119.070 -0.226 0.000 2.380 238 H HA 0.198 4.754 4.556 0.001 0.000 0.231 238 H C -2.189 173.096 175.328 -0.071 0.000 1.415 238 H CA -2.587 53.383 56.048 -0.130 0.000 1.433 238 H CB 1.327 31.023 29.762 -0.111 0.000 1.544 238 H HN 0.179 nan 8.280 nan 0.000 0.503 239 P HA -0.081 nan 4.420 nan 0.000 0.225 239 P C 0.686 178.003 177.300 0.027 0.000 1.148 239 P CA 0.787 63.909 63.100 0.036 0.000 0.779 239 P CB 0.659 32.380 31.700 0.036 0.000 0.780 240 N N -0.700 118.013 118.700 0.022 0.000 2.336 240 N HA 0.043 4.784 4.740 0.001 0.000 0.189 240 N C 0.437 175.944 175.510 -0.005 0.000 1.113 240 N CA 0.062 53.113 53.050 0.002 0.000 0.858 240 N CB -0.191 38.290 38.487 -0.010 0.000 0.970 240 N HN 0.134 nan 8.380 nan 0.000 0.471 241 L N 1.571 122.800 121.223 0.010 0.000 2.456 241 L HA 0.046 4.387 4.340 0.001 0.000 0.272 241 L C 1.245 178.114 176.870 -0.001 0.000 1.189 241 L CA -0.234 54.610 54.840 0.006 0.000 0.846 241 L CB 0.326 42.406 42.059 0.035 0.000 1.111 241 L HN 0.092 nan 8.230 nan 0.000 0.475 242 S N 1.895 117.587 115.700 -0.014 0.000 2.600 242 S HA 0.402 4.872 4.470 0.001 0.000 0.265 242 S C 1.266 175.859 174.600 -0.013 0.000 1.325 242 S CA -0.147 58.033 58.200 -0.032 0.000 1.002 242 S CB 0.836 64.003 63.200 -0.055 0.000 0.921 242 S HN 0.718 nan 8.310 nan 0.000 0.554 243 A N 1.827 124.627 122.820 -0.034 0.000 1.908 243 A HA -0.079 4.241 4.320 0.001 0.000 0.218 243 A C 2.492 180.146 177.584 0.116 0.000 1.181 243 A CA 2.152 54.212 52.037 0.038 0.000 0.627 243 A CB -1.751 17.263 19.000 0.023 0.000 0.818 243 A HN 1.385 nan 8.150 nan 0.000 0.445 244 S N -0.605 115.113 115.700 0.029 0.000 2.402 244 S HA -0.231 4.239 4.470 0.001 0.000 0.229 244 S C 1.929 176.583 174.600 0.090 0.000 1.021 244 S CA 1.378 59.655 58.200 0.127 0.000 0.974 244 S CB -0.501 62.728 63.200 0.048 0.000 0.800 244 S HN 0.687 nan 8.310 nan 0.000 0.484 245 Q N 0.543 120.369 119.800 0.044 0.000 2.079 245 Q HA -0.000 4.340 4.340 0.001 0.000 0.200 245 Q C 2.369 178.402 176.000 0.055 0.000 0.974 245 Q CA 1.524 57.349 55.803 0.038 0.000 0.840 245 Q CB -0.389 28.357 28.738 0.014 0.000 0.898 245 Q HN 0.507 nan 8.270 nan 0.000 0.430 246 V N 0.799 120.752 119.914 0.065 0.000 2.307 246 V HA -0.273 3.848 4.120 0.001 0.000 0.245 246 V C 2.312 178.452 176.094 0.076 0.000 1.045 246 V CA 2.013 64.355 62.300 0.070 0.000 1.024 246 V CB -0.559 31.305 31.823 0.070 0.000 0.651 246 V HN 0.314 nan 8.190 nan 0.000 0.449 247 R N 0.564 121.124 120.500 0.100 0.000 2.081 247 R HA -0.228 4.113 4.340 0.001 0.000 0.235 247 R C 2.185 178.529 176.300 0.072 0.000 1.131 247 R CA 2.258 58.414 56.100 0.093 0.000 0.960 247 R CB -0.381 30.000 30.300 0.135 0.000 0.856 247 R HN 0.579 nan 8.270 nan 0.000 0.436 248 N N 0.256 119.000 118.700 0.074 0.000 2.244 248 N HA -0.109 4.632 4.740 0.001 0.000 0.183 248 N C 1.613 177.153 175.510 0.051 0.000 1.016 248 N CA 1.190 54.275 53.050 0.059 0.000 0.866 248 N CB 0.077 38.596 38.487 0.054 0.000 0.980 248 N HN 0.193 nan 8.380 nan 0.000 0.430 249 R N -0.257 120.274 120.500 0.052 0.000 2.081 249 R HA -0.016 4.325 4.340 0.001 0.000 0.235 249 R C 2.099 178.428 176.300 0.049 0.000 1.131 249 R CA 1.222 57.352 56.100 0.050 0.000 0.960 249 R CB -0.363 29.972 30.300 0.057 0.000 0.856 249 R HN 0.265 nan 8.270 nan 0.000 0.436 250 L N 0.226 121.479 121.223 0.050 0.000 2.046 250 L HA -0.189 4.152 4.340 0.001 0.000 0.208 250 L C 2.585 179.483 176.870 0.047 0.000 1.077 250 L CA 1.639 56.508 54.840 0.048 0.000 0.747 250 L CB -0.399 41.689 42.059 0.048 0.000 0.896 250 L HN 0.308 nan 8.230 nan 0.000 0.432 251 S N -2.183 113.545 115.700 0.047 0.000 2.395 251 S HA -0.079 4.392 4.470 0.001 0.000 0.225 251 S C 2.017 176.648 174.600 0.052 0.000 1.027 251 S CA 0.913 59.142 58.200 0.048 0.000 0.965 251 S CB -0.248 62.978 63.200 0.043 0.000 0.812 251 S HN 0.252 nan 8.310 nan 0.000 0.482 252 S N 1.850 117.578 115.700 0.048 0.000 2.453 252 S HA -0.006 4.464 4.470 0.001 0.000 0.231 252 S C 1.855 176.482 174.600 0.045 0.000 1.005 252 S CA 1.362 59.589 58.200 0.044 0.000 0.949 252 S CB -0.416 62.806 63.200 0.037 0.000 0.774 252 S HN 0.921 nan 8.310 nan 0.000 0.510 253 T N -0.693 113.889 114.554 0.046 0.000 3.092 253 T HA 0.593 4.944 4.350 0.001 0.000 0.258 253 T C 0.453 175.184 174.700 0.050 0.000 1.031 253 T CA 0.045 62.172 62.100 0.045 0.000 0.925 253 T CB 0.082 68.975 68.868 0.042 0.000 1.036 253 T HN 0.232 nan 8.240 nan 0.000 0.544 254 A N 1.672 124.526 122.820 0.057 0.000 2.425 254 A HA 0.505 4.826 4.320 0.001 0.000 0.242 254 A C 0.549 178.175 177.584 0.069 0.000 1.077 254 A CA -0.258 51.815 52.037 0.059 0.000 0.781 254 A CB -0.117 18.920 19.000 0.061 0.000 1.020 254 A HN 0.384 nan 8.150 nan 0.000 0.494 255 T N 2.379 116.968 114.554 0.058 0.000 2.737 255 T HA 0.245 4.596 4.350 0.001 0.000 0.296 255 T C -0.188 174.550 174.700 0.064 0.000 0.922 255 T CA 0.419 62.555 62.100 0.061 0.000 1.079 255 T CB -0.342 68.547 68.868 0.035 0.000 0.892 255 T HN 0.424 nan 8.240 nan 0.000 0.514 256 Y N 4.175 124.458 120.300 -0.028 0.000 2.620 256 Y HA 0.122 4.673 4.550 0.001 0.000 0.330 256 Y C 0.580 176.407 175.900 -0.122 0.000 1.186 256 Y CA -0.091 57.977 58.100 -0.052 0.000 1.467 256 Y CB 0.226 38.665 38.460 -0.036 0.000 1.262 256 Y HN 0.632 nan 8.280 nan 0.000 0.550 257 L N 5.489 126.249 121.223 -0.773 0.000 2.701 257 L HA 0.458 4.799 4.340 0.001 0.000 0.238 257 L C 0.931 177.011 176.870 -1.317 0.000 1.106 257 L CA 0.443 54.751 54.840 -0.887 0.000 0.898 257 L CB 0.112 41.671 42.059 -0.833 0.000 1.188 257 L HN 0.946 nan 8.230 nan 0.000 0.508 258 G N -0.433 107.403 108.800 -1.608 0.000 2.362 258 G HA2 -0.067 3.893 3.960 0.001 0.000 0.288 258 G HA3 -0.067 3.893 3.960 0.001 0.000 0.288 258 G C -0.973 173.767 174.900 -0.267 0.000 1.305 258 G CA -0.242 44.346 45.100 -0.853 0.000 0.910 258 G HN -0.154 nan 8.290 nan 0.000 0.518 259 S N -0.278 115.566 115.700 0.239 0.000 2.642 259 S HA 0.258 4.729 4.470 0.001 0.000 0.308 259 S C 2.061 176.894 174.600 0.388 0.000 1.255 259 S CA 1.153 59.574 58.200 0.369 0.000 1.057 259 S CB 0.378 63.846 63.200 0.446 0.000 0.785 259 S HN 2.166 nan 8.310 nan 0.000 0.500 260 S N 5.294 121.169 115.700 0.292 0.000 2.419 260 S HA -0.153 4.317 4.470 0.001 0.000 0.233 260 S C 1.490 176.176 174.600 0.143 0.000 1.016 260 S CA 1.121 59.448 58.200 0.212 0.000 0.974 260 S CB -0.743 62.561 63.200 0.173 0.000 0.786 260 S HN 0.828 nan 8.310 nan 0.000 0.492 261 F N 1.741 121.682 119.950 -0.016 0.000 2.120 261 F HA -0.106 4.421 4.527 0.001 0.000 0.300 261 F C 1.787 177.373 175.800 -0.357 0.000 1.095 261 F CA 1.420 59.289 58.000 -0.218 0.000 1.249 261 F CB -0.337 38.455 39.000 -0.346 0.000 0.995 261 F HN 0.189 nan 8.300 nan 0.000 0.480 262 Y N -3.037 117.231 120.300 -0.053 0.000 2.503 262 Y HA 0.045 4.595 4.550 0.001 0.000 0.277 262 Y C 0.951 176.510 175.900 -0.569 0.000 1.102 262 Y CA 0.717 58.582 58.100 -0.391 0.000 1.261 262 Y CB -0.235 37.913 38.460 -0.521 0.000 1.096 262 Y HN 0.047 nan 8.280 nan 0.000 0.546 263 Y N -1.354 118.972 120.300 0.043 0.000 2.563 263 Y HA 0.419 4.970 4.550 0.001 0.000 0.250 263 Y C 1.669 177.542 175.900 -0.044 0.000 1.126 263 Y CA -0.317 57.765 58.100 -0.031 0.000 1.231 263 Y CB 0.299 38.705 38.460 -0.089 0.000 1.288 263 Y HN 0.076 nan 8.280 nan 0.000 0.537 264 G N 1.421 110.272 108.800 0.085 0.000 2.614 264 G HA2 -0.374 3.587 3.960 0.001 0.000 0.303 264 G HA3 -0.374 3.587 3.960 0.001 0.000 0.303 264 G C 1.191 176.156 174.900 0.109 0.000 1.270 264 G CA 0.654 45.794 45.100 0.066 0.000 0.988 264 G HN 0.220 nan 8.290 nan 0.000 0.551 265 K N 2.436 122.892 120.400 0.093 0.000 2.486 265 K HA 0.300 4.620 4.320 0.001 0.000 0.194 265 K C 1.440 178.101 176.600 0.101 0.000 1.033 265 K CA 1.499 57.858 56.287 0.119 0.000 1.004 265 K CB -0.291 32.266 32.500 0.095 0.000 0.798 265 K HN 1.896 nan 8.250 nan 0.000 0.495 266 G N 0.987 109.826 108.800 0.066 0.000 2.396 266 G HA2 -0.191 3.769 3.960 0.001 0.000 0.254 266 G HA3 -0.191 3.769 3.960 0.001 0.000 0.254 266 G C -1.478 173.445 174.900 0.038 0.000 1.248 266 G CA -0.643 44.470 45.100 0.022 0.000 1.033 266 G HN 0.113 nan 8.290 nan 0.000 0.502 267 L N 1.647 122.882 121.223 0.021 0.000 2.410 267 L HA 0.616 4.957 4.340 0.001 0.000 0.273 267 L C 1.284 178.177 176.870 0.039 0.000 1.144 267 L CA -0.375 54.483 54.840 0.030 0.000 0.863 267 L CB 0.104 42.177 42.059 0.023 0.000 1.140 267 L HN 0.835 nan 8.230 nan 0.000 0.463 268 I N 2.107 122.702 120.570 0.042 0.000 2.815 268 I HA 0.186 4.357 4.170 0.001 0.000 0.291 268 I C 0.074 176.221 176.117 0.050 0.000 1.209 268 I CA 0.258 61.588 61.300 0.049 0.000 1.431 268 I CB 0.201 38.233 38.000 0.054 0.000 1.351 268 I HN 0.726 nan 8.210 nan 0.000 0.585 269 N N 5.446 124.175 118.700 0.049 0.000 2.623 269 N HA 0.156 4.897 4.740 0.001 0.000 0.256 269 N C 0.024 175.561 175.510 0.044 0.000 1.045 269 N CA -0.561 52.517 53.050 0.047 0.000 0.863 269 N CB 1.763 40.277 38.487 0.044 0.000 1.182 269 N HN 0.684 nan 8.380 nan 0.000 0.523 270 V N 3.134 123.075 119.914 0.044 0.000 2.809 270 V HA -0.058 4.063 4.120 0.001 0.000 0.256 270 V C 1.992 178.103 176.094 0.029 0.000 1.080 270 V CA 1.819 64.141 62.300 0.036 0.000 1.102 270 V CB -0.267 31.578 31.823 0.037 0.000 0.705 270 V HN 0.731 nan 8.190 nan 0.000 0.475 271 E N 0.083 120.304 120.200 0.035 0.000 2.051 271 E HA -0.206 4.145 4.350 0.001 0.000 0.192 271 E C 2.185 178.805 176.600 0.032 0.000 0.991 271 E CA 1.488 57.909 56.400 0.035 0.000 0.799 271 E CB -0.283 29.440 29.700 0.040 0.000 0.748 271 E HN 0.661 nan 8.360 nan 0.000 0.449 272 A N 1.038 123.880 122.820 0.036 0.000 1.898 272 A HA -0.049 4.272 4.320 0.001 0.000 0.216 272 A C 2.353 179.960 177.584 0.039 0.000 1.181 272 A CA 1.662 53.721 52.037 0.037 0.000 0.620 272 A CB -0.651 18.371 19.000 0.038 0.000 0.819 272 A HN 0.403 nan 8.150 nan 0.000 0.442 273 A N -0.529 122.313 122.820 0.037 0.000 1.969 273 A HA 0.276 4.597 4.320 0.001 0.000 0.218 273 A C 2.151 179.759 177.584 0.040 0.000 1.169 273 A CA 1.705 53.766 52.037 0.040 0.000 0.635 273 A CB -0.572 18.451 19.000 0.038 0.000 0.810 273 A HN 1.071 nan 8.150 nan 0.000 0.445 274 A N -1.101 121.725 122.820 0.011 0.000 2.308 274 A HA 0.283 4.604 4.320 0.001 0.000 0.217 274 A C 1.051 178.633 177.584 -0.003 0.000 1.216 274 A CA -0.240 51.764 52.037 -0.054 0.000 0.864 274 A CB -0.195 18.724 19.000 -0.135 0.000 0.902 274 A HN 0.632 nan 8.150 nan 0.000 0.499 275 Q N 0.000 119.838 119.800 0.063 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 275 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 275 Q CB 0.000 28.776 28.738 0.062 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481