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 2x54_1_U DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 3.600 123.462 119.914 -0.087 0.000 3.133 2 V HA 0.603 4.722 4.120 -0.000 0.000 0.305 2 V C 0.782 176.799 176.094 -0.129 0.000 1.084 2 V CA -0.614 61.640 62.300 -0.076 0.000 1.089 2 V CB 1.145 32.952 31.823 -0.027 0.000 1.073 2 V HN 0.958 nan 8.190 nan 0.000 0.477 3 R N 2.675 123.098 120.500 -0.127 0.000 2.442 3 R HA 0.188 4.527 4.340 -0.000 0.000 0.291 3 R C -0.855 175.325 176.300 -0.200 0.000 1.069 3 R CA -0.133 55.835 56.100 -0.220 0.000 1.022 3 R CB 0.551 30.741 30.300 -0.183 0.000 0.976 3 R HN 0.689 nan 8.270 nan 0.000 0.443 4 Q N 3.849 123.498 119.800 -0.251 0.000 2.372 4 Q HA 0.255 4.594 4.340 -0.000 0.000 0.259 4 Q C -1.272 174.642 176.000 -0.144 0.000 0.993 4 Q CA -0.579 55.132 55.803 -0.154 0.000 0.854 4 Q CB 1.191 29.855 28.738 -0.123 0.000 1.231 4 Q HN 0.517 nan 8.270 nan 0.000 0.462 5 Y N 1.324 121.633 120.300 0.015 0.000 2.330 5 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 5 Y C 0.208 176.051 175.900 -0.095 0.000 1.036 5 Y CA -0.312 57.791 58.100 0.005 0.000 1.125 5 Y CB 1.475 39.926 38.460 -0.015 0.000 1.194 5 Y HN 0.203 nan 8.280 nan 0.000 0.469 6 K N 3.960 124.409 120.400 0.083 0.000 2.535 6 K HA 0.443 4.763 4.320 -0.000 0.000 0.250 6 K C -1.565 174.948 176.600 -0.145 0.000 0.948 6 K CA -0.737 55.485 56.287 -0.109 0.000 0.796 6 K CB 2.160 34.541 32.500 -0.198 0.000 1.216 6 K HN 0.438 nan 8.250 nan 0.000 0.432 7 I N 4.106 124.581 120.570 -0.159 0.000 2.304 7 I HA 0.175 4.344 4.170 -0.000 0.000 0.291 7 I C -0.165 175.931 176.117 -0.035 0.000 1.018 7 I CA -0.306 60.965 61.300 -0.049 0.000 1.260 7 I CB 0.591 38.591 38.000 -0.000 0.000 1.390 7 I HN 0.515 nan 8.210 nan 0.000 0.475 8 H N 5.071 124.208 119.070 0.111 0.000 2.476 8 H HA 0.210 4.766 4.556 -0.000 0.000 0.328 8 H C 1.140 176.482 175.328 0.022 0.000 1.073 8 H CA -0.154 55.937 56.048 0.072 0.000 1.229 8 H CB 1.732 31.511 29.762 0.029 0.000 1.432 8 H HN 0.598 nan 8.280 nan 0.000 0.477 9 T N 0.194 114.838 114.554 0.150 0.000 2.732 9 T HA -0.157 4.193 4.350 -0.000 0.000 0.261 9 T C 0.872 175.532 174.700 -0.067 0.000 1.040 9 T CA 0.798 62.922 62.100 0.040 0.000 1.145 9 T CB 0.080 68.991 68.868 0.072 0.000 0.866 9 T HN 0.378 nan 8.240 nan 0.000 0.427 10 N N 0.604 119.272 118.700 -0.054 0.000 2.727 10 N HA 0.330 5.070 4.740 -0.000 0.000 0.252 10 N C -1.187 174.236 175.510 -0.144 0.000 1.283 10 N CA -0.409 52.564 53.050 -0.127 0.000 0.782 10 N CB 0.237 38.665 38.487 -0.098 0.000 1.199 10 N HN 0.407 nan 8.380 nan 0.000 0.520 11 L N 2.150 123.245 121.223 -0.213 0.000 2.485 11 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 11 L C 0.228 176.885 176.870 -0.354 0.000 1.207 11 L CA 0.988 55.593 54.840 -0.393 0.000 0.855 11 L CB 0.389 42.115 42.059 -0.555 0.000 1.114 11 L HN 0.862 nan 8.230 nan 0.000 0.485 12 D N 0.478 120.650 120.400 -0.379 0.000 3.070 12 D HA -0.121 4.518 4.640 -0.000 0.000 0.210 12 D C -0.281 175.978 176.300 -0.069 0.000 1.103 12 D CA 1.054 54.956 54.000 -0.164 0.000 0.980 12 D CB -1.619 39.157 40.800 -0.039 0.000 1.100 12 D HN 0.763 nan 8.370 nan 0.000 0.423 13 G N -1.841 106.902 108.800 -0.095 0.000 2.519 13 G HA2 0.528 4.488 3.960 -0.000 0.000 0.307 13 G HA3 0.528 4.488 3.960 -0.000 0.000 0.307 13 G C 1.041 175.909 174.900 -0.052 0.000 1.266 13 G CA 0.033 45.099 45.100 -0.058 0.000 0.970 13 G HN 0.438 nan 8.290 nan 0.000 0.481 14 T N -1.512 113.017 114.554 -0.042 0.000 2.788 14 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 14 T C 1.083 175.767 174.700 -0.027 0.000 1.044 14 T CA 1.674 63.751 62.100 -0.040 0.000 1.139 14 T CB -0.385 68.455 68.868 -0.047 0.000 0.867 14 T HN 0.557 nan 8.240 nan 0.000 0.454 15 D N 1.236 121.625 120.400 -0.018 0.000 2.994 15 D HA 0.284 4.924 4.640 -0.000 0.000 0.240 15 D C -0.640 175.657 176.300 -0.005 0.000 1.195 15 D CA -0.555 53.440 54.000 -0.008 0.000 0.957 15 D CB -0.321 40.479 40.800 0.000 0.000 1.105 15 D HN 0.185 nan 8.370 nan 0.000 0.477 16 D N 1.093 121.490 120.400 -0.005 0.000 2.467 16 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 16 D C -0.737 175.586 176.300 0.038 0.000 1.103 16 D CA -0.666 53.346 54.000 0.019 0.000 0.886 16 D CB 0.624 41.426 40.800 0.003 0.000 1.025 16 D HN 0.120 nan 8.370 nan 0.000 0.514 17 K N 2.970 123.400 120.400 0.050 0.000 2.312 17 K HA 0.317 4.636 4.320 -0.000 0.000 0.287 17 K C -0.903 175.721 176.600 0.039 0.000 1.062 17 K CA -0.584 55.709 56.287 0.011 0.000 0.934 17 K CB 0.734 33.269 32.500 0.059 0.000 1.027 17 K HN 0.166 nan 8.250 nan 0.000 0.478 18 V N 5.233 125.105 119.914 -0.071 0.000 2.370 18 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 18 V C -0.800 175.168 176.094 -0.211 0.000 1.029 18 V CA -0.859 61.391 62.300 -0.083 0.000 0.870 18 V CB 0.597 32.382 31.823 -0.064 0.000 0.984 18 V HN 0.720 nan 8.190 nan 0.000 0.451 19 W N 2.407 123.637 121.300 -0.117 0.000 2.349 19 W HA 0.418 5.078 4.660 -0.000 0.000 0.309 19 W C 0.246 176.639 176.519 -0.210 0.000 1.083 19 W CA -0.451 56.826 57.345 -0.113 0.000 1.224 19 W CB 0.995 30.457 29.460 0.003 0.000 1.256 19 W HN 0.456 nan 8.180 nan 0.000 0.461 20 D N 3.197 123.578 120.400 -0.032 0.000 2.468 20 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 20 D C 1.014 177.242 176.300 -0.120 0.000 1.155 20 D CA -0.001 53.948 54.000 -0.086 0.000 0.924 20 D CB 1.051 41.798 40.800 -0.087 0.000 1.029 20 D HN 0.307 nan 8.370 nan 0.000 0.515 21 V N 1.430 121.213 119.914 -0.218 0.000 3.573 21 V HA 0.029 4.148 4.120 -0.000 0.000 0.270 21 V C 1.476 177.440 176.094 -0.217 0.000 1.221 21 V CA 0.692 62.769 62.300 -0.371 0.000 1.163 21 V CB -0.211 31.077 31.823 -0.892 0.000 0.847 21 V HN 0.299 nan 8.190 nan 0.000 0.468 22 T N 0.548 115.040 114.554 -0.103 0.000 3.046 22 T HA 0.136 4.486 4.350 -0.000 0.000 0.242 22 T C 1.668 176.326 174.700 -0.070 0.000 1.018 22 T CA 1.041 63.109 62.100 -0.052 0.000 1.131 22 T CB -0.074 68.802 68.868 0.014 0.000 0.904 22 T HN 0.488 nan 8.240 nan 0.000 0.459 23 N N 0.492 119.150 118.700 -0.070 0.000 2.510 23 N HA 0.185 4.925 4.740 -0.000 0.000 0.186 23 N C 1.240 176.707 175.510 -0.072 0.000 1.051 23 N CA 0.207 53.214 53.050 -0.072 0.000 0.877 23 N CB -0.024 38.425 38.487 -0.063 0.000 1.183 23 N HN 0.330 nan 8.380 nan 0.000 0.443 24 G N 1.409 110.176 108.800 -0.054 0.000 2.631 24 G HA2 0.002 3.962 3.960 -0.000 0.000 0.271 24 G HA3 0.002 3.962 3.960 -0.000 0.000 0.271 24 G C 1.031 175.969 174.900 0.063 0.000 1.302 24 G CA -0.195 44.893 45.100 -0.020 0.000 1.002 24 G HN -0.029 nan 8.290 nan 0.000 0.519 25 K N -1.319 119.143 120.400 0.104 0.000 2.057 25 K HA -0.049 4.270 4.320 -0.000 0.000 0.207 25 K C 0.952 177.689 176.600 0.227 0.000 1.049 25 K CA 0.559 56.970 56.287 0.206 0.000 0.931 25 K CB -0.384 32.205 32.500 0.147 0.000 0.714 25 K HN 0.130 nan 8.250 nan 0.000 0.440 26 V N 2.858 122.817 119.914 0.075 0.000 2.364 26 V HA 0.139 4.259 4.120 -0.000 0.000 0.272 26 V C -0.160 175.813 176.094 -0.202 0.000 1.036 26 V CA -0.378 61.826 62.300 -0.161 0.000 0.880 26 V CB 0.852 32.374 31.823 -0.503 0.000 0.991 26 V HN 0.171 nan 8.190 nan 0.000 0.460 27 R N 4.736 125.196 120.500 -0.065 0.000 2.637 27 R HA 0.545 4.885 4.340 -0.000 0.000 0.291 27 R C -1.366 174.898 176.300 -0.059 0.000 0.963 27 R CA -0.699 55.334 56.100 -0.113 0.000 0.901 27 R CB 2.053 32.361 30.300 0.014 0.000 1.160 27 R HN 0.429 nan 8.270 nan 0.000 0.457 28 F N 2.390 122.094 119.950 -0.410 0.000 2.408 28 F HA 0.423 4.950 4.527 -0.001 0.000 0.344 28 F C -0.222 175.396 175.800 -0.303 0.000 1.112 28 F CA -0.967 56.831 58.000 -0.337 0.000 1.096 28 F CB 0.719 39.286 39.000 -0.722 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.340 120.167 120.300 0.345 0.000 2.581 29 Y HA 0.300 4.849 4.550 -0.000 0.000 0.345 29 Y C -0.218 175.836 175.900 0.257 0.000 1.036 29 Y CA -1.517 56.757 58.100 0.291 0.000 1.042 29 Y CB 1.353 39.945 38.460 0.220 0.000 1.289 29 Y HN 0.509 nan 8.280 nan 0.000 0.471 30 Q N 1.454 121.483 119.800 0.382 0.000 2.434 30 Q HA -0.176 4.163 4.340 -0.000 0.000 0.366 30 Q C -2.541 173.479 176.000 0.034 0.000 1.398 30 Q CA -0.240 55.678 55.803 0.193 0.000 1.074 30 Q CB -0.949 27.869 28.738 0.134 0.000 1.236 30 Q HN 0.217 nan 8.270 nan 0.000 0.329 31 P HA -0.075 nan 4.420 nan 0.000 0.268 31 P C 0.720 177.868 177.300 -0.252 0.000 1.204 31 P CA 0.510 63.327 63.100 -0.471 0.000 0.768 31 P CB 1.356 32.841 31.700 -0.358 0.000 0.842 32 S N 2.809 118.325 115.700 -0.306 0.000 2.354 32 S HA -0.152 4.318 4.470 -0.000 0.000 0.219 32 S C 0.787 175.340 174.600 -0.079 0.000 1.035 32 S CA 1.035 59.144 58.200 -0.151 0.000 1.037 32 S CB -0.615 62.495 63.200 -0.148 0.000 0.956 32 S HN 0.596 nan 8.310 nan 0.000 0.428 33 N N -0.535 118.117 118.700 -0.081 0.000 2.425 33 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 33 N C -0.632 174.899 175.510 0.035 0.000 1.074 33 N CA -0.435 52.618 53.050 0.006 0.000 0.905 33 N CB 1.641 40.141 38.487 0.022 0.000 1.586 33 N HN 0.243 nan 8.380 nan 0.000 0.490 34 L N 1.129 122.431 121.223 0.132 0.000 2.693 34 L HA 0.468 4.808 4.340 -0.000 0.000 0.235 34 L C 1.546 178.613 176.870 0.328 0.000 1.127 34 L CA -0.160 54.826 54.840 0.243 0.000 0.914 34 L CB 0.227 42.443 42.059 0.261 0.000 1.193 34 L HN 0.554 nan 8.230 nan 0.000 0.502 35 G N 0.757 109.753 108.800 0.328 0.000 2.580 35 G HA2 0.481 4.441 3.960 -0.000 0.000 0.225 35 G HA3 0.481 4.441 3.960 -0.000 0.000 0.225 35 G C -0.491 174.615 174.900 0.342 0.000 1.521 35 G CA -0.033 45.365 45.100 0.496 0.000 1.068 35 G HN 0.032 nan 8.290 nan 0.000 0.564 36 L N -3.321 118.059 121.223 0.261 0.000 2.630 36 L HA 0.700 5.039 4.340 -0.000 0.000 0.258 36 L C -0.853 176.065 176.870 0.080 0.000 1.072 36 L CA -1.088 53.842 54.840 0.150 0.000 0.885 36 L CB 1.757 43.923 42.059 0.178 0.000 1.502 36 L HN 0.732 nan 8.230 nan 0.000 0.406 37 Q N -0.029 119.800 119.800 0.049 0.000 2.462 37 Q HA 0.874 5.213 4.340 -0.000 0.000 0.285 37 Q C -1.430 174.581 176.000 0.019 0.000 1.035 37 Q CA -0.511 55.308 55.803 0.026 0.000 0.799 37 Q CB 2.348 31.098 28.738 0.019 0.000 1.452 37 Q HN 0.963 nan 8.270 nan 0.000 0.404 38 S N -0.351 115.357 115.700 0.013 0.000 2.607 38 S HA 0.676 5.146 4.470 -0.000 0.000 0.273 38 S C -0.806 173.799 174.600 0.008 0.000 1.148 38 S CA -0.582 57.624 58.200 0.010 0.000 0.833 38 S CB 1.855 65.062 63.200 0.012 0.000 1.130 38 S HN 0.763 nan 8.310 nan 0.000 0.470 39 T N 0.230 114.789 114.554 0.008 0.000 2.779 39 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 39 T C -0.162 174.547 174.700 0.014 0.000 0.987 39 T CA -0.745 61.361 62.100 0.011 0.000 0.966 39 T CB 0.361 69.234 68.868 0.009 0.000 0.933 39 T HN 0.591 nan 8.240 nan 0.000 0.442 40 N N 3.601 122.312 118.700 0.018 0.000 2.236 40 N HA 0.038 4.777 4.740 -0.000 0.000 0.196 40 N C -0.217 175.315 175.510 0.036 0.000 1.114 40 N CA -0.187 52.876 53.050 0.022 0.000 0.859 40 N CB 0.096 38.593 38.487 0.017 0.000 0.982 40 N HN 0.700 nan 8.380 nan 0.000 0.493 41 N N 1.224 119.950 118.700 0.042 0.000 2.714 41 N HA -0.190 4.550 4.740 -0.000 0.000 0.252 41 N C -0.585 174.987 175.510 0.103 0.000 1.014 41 N CA 0.658 53.746 53.050 0.064 0.000 0.735 41 N CB -1.676 36.843 38.487 0.054 0.000 0.924 41 N HN 0.441 nan 8.380 nan 0.000 0.540 42 I N 1.049 121.670 120.570 0.086 0.000 2.322 42 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 42 I C 0.934 177.130 176.117 0.132 0.000 1.060 42 I CA -0.480 60.869 61.300 0.083 0.000 1.309 42 I CB 0.288 38.302 38.000 0.022 0.000 1.415 42 I HN 0.170 nan 8.210 nan 0.000 0.492 43 W N 7.820 129.118 121.300 -0.003 0.000 2.520 43 W HA 0.540 5.200 4.660 -0.000 0.000 0.323 43 W C -1.584 174.933 176.519 -0.003 0.000 1.062 43 W CA -0.853 56.490 57.345 -0.003 0.000 1.215 43 W CB 0.943 30.401 29.460 -0.003 0.000 1.340 43 W HN 0.493 nan 8.180 nan 0.000 0.516 44 Q N 3.146 122.655 119.800 -0.485 0.000 2.333 44 Q HA 0.314 4.653 4.340 -0.000 0.000 0.267 44 Q C -0.850 174.624 176.000 -0.875 0.000 1.012 44 Q CA -0.583 54.810 55.803 -0.684 0.000 0.824 44 Q CB 2.514 31.074 28.738 -0.297 0.000 1.290 44 Q HN 0.435 nan 8.270 nan 0.000 0.449 45 S N 2.369 117.517 115.700 -0.921 0.000 2.474 45 S HA 0.231 4.701 4.470 -0.000 0.000 0.321 45 S C -0.074 174.364 174.600 -0.269 0.000 1.080 45 S CA -0.361 57.497 58.200 -0.570 0.000 1.106 45 S CB 0.198 63.095 63.200 -0.504 0.000 0.984 45 S HN 0.826 nan 8.310 nan 0.000 0.464 46 N N 3.549 122.160 118.700 -0.148 0.000 2.714 46 N HA -0.218 4.522 4.740 -0.000 0.000 0.252 46 N C 0.893 176.345 175.510 -0.097 0.000 1.014 46 N CA 1.732 54.728 53.050 -0.089 0.000 0.735 46 N CB -1.159 37.295 38.487 -0.054 0.000 0.924 46 N HN 1.304 nan 8.380 nan 0.000 0.540 47 G N -1.669 107.062 108.800 -0.115 0.000 2.304 47 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 47 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 47 G C 0.279 175.106 174.900 -0.121 0.000 1.014 47 G CA 0.418 45.458 45.100 -0.100 0.000 0.619 47 G HN 0.544 nan 8.290 nan 0.000 0.525 48 I N 1.974 122.454 120.570 -0.151 0.000 2.474 48 I HA 0.560 4.729 4.170 -0.000 0.000 0.287 48 I C 1.089 177.066 176.117 -0.235 0.000 1.048 48 I CA 0.112 61.318 61.300 -0.156 0.000 1.383 48 I CB 1.480 39.401 38.000 -0.132 0.000 1.412 48 I HN 0.189 nan 8.210 nan 0.000 0.531 49 G N 5.246 113.933 108.800 -0.188 0.000 2.335 49 G HA2 0.574 4.533 3.960 -0.000 0.000 0.316 49 G HA3 0.574 4.533 3.960 -0.000 0.000 0.316 49 G C -0.831 173.959 174.900 -0.183 0.000 1.129 49 G CA -0.389 44.583 45.100 -0.213 0.000 0.899 49 G HN 0.384 nan 8.290 nan 0.000 0.448 50 V N 4.295 124.063 119.914 -0.245 0.000 2.370 50 V HA 0.407 4.527 4.120 -0.000 0.000 0.283 50 V C 0.254 176.367 176.094 0.033 0.000 1.023 50 V CA -0.635 61.620 62.300 -0.075 0.000 0.857 50 V CB 1.436 33.269 31.823 0.018 0.000 0.985 50 V HN 0.822 nan 8.190 nan 0.000 0.443 51 M N 4.253 123.880 119.600 0.046 0.000 2.180 51 M HA 0.563 5.043 4.480 -0.000 0.000 0.350 51 M C 0.865 177.212 176.300 0.077 0.000 1.125 51 M CA -0.146 55.188 55.300 0.057 0.000 1.031 51 M CB 1.366 33.981 32.600 0.026 0.000 1.623 51 M HN 0.779 nan 8.290 nan 0.000 0.451 52 G N 2.056 110.907 108.800 0.086 0.000 3.152 52 G HA2 0.127 4.087 3.960 -0.000 0.000 0.157 52 G HA3 0.127 4.087 3.960 -0.000 0.000 0.157 52 G C -0.414 174.512 174.900 0.042 0.000 1.786 52 G CA -0.039 45.102 45.100 0.069 0.000 1.055 52 G HN 0.616 nan 8.290 nan 0.000 0.528 53 T N 0.182 114.755 114.554 0.032 0.000 2.807 53 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 53 T C -0.020 174.690 174.700 0.018 0.000 0.993 53 T CA -0.748 61.365 62.100 0.021 0.000 0.970 53 T CB 0.831 69.707 68.868 0.014 0.000 0.950 53 T HN 0.571 nan 8.240 nan 0.000 0.441 54 R N 3.672 124.182 120.500 0.016 0.000 2.242 54 R HA 0.360 4.700 4.340 -0.000 0.000 0.334 54 R C -0.764 175.541 176.300 0.009 0.000 1.071 54 R CA -0.509 55.600 56.100 0.014 0.000 0.922 54 R CB -0.049 30.260 30.300 0.015 0.000 1.023 54 R HN 0.561 nan 8.270 nan 0.000 0.458 55 S N 5.052 120.756 115.700 0.006 0.000 2.411 55 S HA 0.245 4.714 4.470 -0.000 0.000 0.304 55 S C 0.338 174.938 174.600 0.000 0.000 1.098 55 S CA -0.809 57.390 58.200 -0.001 0.000 1.068 55 S CB 0.181 63.378 63.200 -0.005 0.000 1.032 55 S HN 0.536 nan 8.310 nan 0.000 0.511 56 I N 3.602 124.173 120.570 0.001 0.000 2.357 56 I HA 0.055 4.225 4.170 -0.000 0.000 0.300 56 I C 0.748 176.862 176.117 -0.005 0.000 1.159 56 I CA 0.320 61.625 61.300 0.007 0.000 1.339 56 I CB -0.546 37.469 38.000 0.024 0.000 1.458 56 I HN 0.469 nan 8.210 nan 0.000 0.577 57 T N 5.733 120.284 114.554 -0.005 0.000 2.919 57 T HA 0.178 4.528 4.350 -0.000 0.000 0.302 57 T C 0.167 174.858 174.700 -0.014 0.000 1.031 57 T CA -0.480 61.612 62.100 -0.014 0.000 1.127 57 T CB 0.480 69.343 68.868 -0.008 0.000 0.952 57 T HN 0.344 nan 8.240 nan 0.000 0.540 58 Q N 3.150 122.931 119.800 -0.032 0.000 2.322 58 Q HA 0.398 4.738 4.340 -0.000 0.000 0.265 58 Q C -2.309 173.668 176.000 -0.038 0.000 0.985 58 Q CA -2.040 53.736 55.803 -0.044 0.000 0.849 58 Q CB 1.849 30.537 28.738 -0.084 0.000 1.274 58 Q HN 0.461 nan 8.270 nan 0.000 0.449 59 P HA 0.224 nan 4.420 nan 0.000 0.284 59 P C -0.619 176.661 177.300 -0.034 0.000 1.258 59 P CA -0.613 62.472 63.100 -0.025 0.000 0.824 59 P CB 1.094 32.787 31.700 -0.011 0.000 1.038 60 Q N 0.822 120.607 119.800 -0.025 0.000 2.315 60 Q HA 0.154 4.494 4.340 -0.000 0.000 0.289 60 Q C -0.116 175.859 176.000 -0.041 0.000 1.044 60 Q CA 0.495 56.288 55.803 -0.016 0.000 0.920 60 Q CB 0.137 28.865 28.738 -0.017 0.000 1.214 60 Q HN 0.415 nan 8.270 nan 0.000 0.392 61 I N 2.158 122.714 120.570 -0.023 0.000 2.339 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 61 I C 0.010 176.038 176.117 -0.148 0.000 0.994 61 I CA -0.299 60.917 61.300 -0.139 0.000 1.191 61 I CB 1.282 39.187 38.000 -0.159 0.000 1.343 61 I HN 0.549 nan 8.210 nan 0.000 0.458 62 E N 6.856 126.884 120.200 -0.287 0.000 2.129 62 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 62 E C -1.601 174.774 176.600 -0.376 0.000 0.900 62 E CA -0.582 55.684 56.400 -0.224 0.000 0.755 62 E CB 1.138 30.755 29.700 -0.138 0.000 1.117 62 E HN 0.336 nan 8.360 nan 0.000 0.410 63 F N 2.587 122.413 119.950 -0.206 0.000 2.458 63 F HA 0.350 4.877 4.527 -0.001 0.000 0.330 63 F C 0.711 176.413 175.800 -0.164 0.000 1.082 63 F CA -0.849 56.986 58.000 -0.274 0.000 0.995 63 F CB 1.459 40.021 39.000 -0.729 0.000 1.170 63 F HN 0.235 nan 8.300 nan 0.000 0.478 64 K N 3.278 123.782 120.400 0.172 0.000 2.183 64 K HA 0.275 4.595 4.320 -0.000 0.000 0.272 64 K C -0.951 175.791 176.600 0.236 0.000 1.113 64 K CA -0.589 55.802 56.287 0.172 0.000 0.949 64 K CB 0.175 32.793 32.500 0.196 0.000 1.365 64 K HN 0.475 nan 8.250 nan 0.000 0.420 65 L N 3.590 124.912 121.223 0.164 0.000 2.315 65 L HA 0.208 4.548 4.340 -0.000 0.000 0.283 65 L C -0.708 176.249 176.870 0.146 0.000 1.089 65 L CA 0.400 55.358 54.840 0.197 0.000 0.833 65 L CB 0.653 42.829 42.059 0.196 0.000 1.170 65 L HN 0.416 nan 8.230 nan 0.000 0.442 66 E N 2.102 122.379 120.200 0.127 0.000 2.227 66 E HA 0.649 4.998 4.350 -0.000 0.000 0.268 66 E C -0.786 175.660 176.600 -0.256 0.000 0.907 66 E CA -0.451 55.927 56.400 -0.037 0.000 0.786 66 E CB 1.763 31.487 29.700 0.040 0.000 1.191 66 E HN 0.706 nan 8.360 nan 0.000 0.411 67 T N -1.118 113.195 114.554 -0.402 0.000 2.885 67 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 67 T C -0.357 173.952 174.700 -0.653 0.000 1.019 67 T CA -0.634 61.243 62.100 -0.371 0.000 1.010 67 T CB 0.516 69.288 68.868 -0.160 0.000 1.022 67 T HN 0.303 nan 8.240 nan 0.000 0.466 68 F N 0.792 120.780 119.950 0.064 0.000 2.881 68 F HA 0.474 5.001 4.527 -0.000 0.000 0.343 68 F C 1.436 177.266 175.800 0.050 0.000 1.233 68 F CA -1.063 56.976 58.000 0.064 0.000 1.262 68 F CB 0.221 39.258 39.000 0.062 0.000 0.980 68 F HN 0.960 nan 8.300 nan 0.000 0.506 69 G N 0.255 109.127 108.800 0.120 0.000 2.664 69 G HA2 0.128 4.088 3.960 -0.000 0.000 0.242 69 G HA3 0.128 4.088 3.960 -0.000 0.000 0.242 69 G C 0.668 175.624 174.900 0.093 0.000 1.225 69 G CA -0.210 44.947 45.100 0.095 0.000 0.849 69 G HN 0.489 nan 8.290 nan 0.000 0.581 70 E N -0.908 119.337 120.200 0.074 0.000 2.364 70 E HA 0.118 4.467 4.350 -0.000 0.000 0.196 70 E C 1.014 177.644 176.600 0.049 0.000 0.990 70 E CA 0.627 57.065 56.400 0.063 0.000 0.886 70 E CB 0.428 30.160 29.700 0.053 0.000 0.866 70 E HN 0.466 nan 8.360 nan 0.000 0.493 71 S N -1.101 114.627 115.700 0.047 0.000 2.685 71 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 71 S C 0.542 175.164 174.600 0.038 0.000 1.159 71 S CA -0.838 57.387 58.200 0.041 0.000 0.833 71 S CB 1.029 64.256 63.200 0.046 0.000 1.151 71 S HN 0.036 nan 8.310 nan 0.000 0.485 72 L N 0.722 121.966 121.223 0.036 0.000 2.093 72 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 72 L C 2.807 179.783 176.870 0.177 0.000 1.085 72 L CA 1.705 56.569 54.840 0.039 0.000 0.755 72 L CB -0.374 41.721 42.059 0.061 0.000 0.904 72 L HN 0.981 nan 8.230 nan 0.000 0.435 73 E N -0.068 120.221 120.200 0.149 0.000 2.051 73 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 73 E C 2.022 178.705 176.600 0.138 0.000 0.991 73 E CA 1.547 58.036 56.400 0.149 0.000 0.799 73 E CB 0.058 29.808 29.700 0.083 0.000 0.748 73 E HN 0.430 nan 8.360 nan 0.000 0.449 74 E N -0.107 120.151 120.200 0.096 0.000 2.106 74 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 74 E C 1.670 178.309 176.600 0.066 0.000 0.984 74 E CA 1.211 57.658 56.400 0.078 0.000 0.806 74 E CB 0.044 29.783 29.700 0.064 0.000 0.750 74 E HN 0.269 nan 8.360 nan 0.000 0.458 75 N N -1.026 117.705 118.700 0.052 0.000 2.216 75 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 75 N C 1.329 176.755 175.510 -0.140 0.000 1.017 75 N CA 0.860 53.900 53.050 -0.017 0.000 0.861 75 N CB -0.040 38.498 38.487 0.085 0.000 0.986 75 N HN 0.152 nan 8.380 nan 0.000 0.428 76 Y N 0.753 121.059 120.300 0.009 0.000 2.242 76 Y HA -0.105 4.444 4.550 -0.000 0.000 0.291 76 Y C 2.498 178.370 175.900 -0.045 0.000 1.137 76 Y CA 1.026 59.119 58.100 -0.012 0.000 1.181 76 Y CB -0.186 38.306 38.460 0.054 0.000 0.989 76 Y HN 0.057 nan 8.280 nan 0.000 0.527 77 Q N 0.208 120.096 119.800 0.147 0.000 2.167 77 Q HA -0.095 4.244 4.340 -0.000 0.000 0.202 77 Q C 1.870 177.923 176.000 0.088 0.000 0.970 77 Q CA 1.379 57.244 55.803 0.104 0.000 0.855 77 Q CB -0.359 28.437 28.738 0.096 0.000 0.911 77 Q HN 0.525 nan 8.270 nan 0.000 0.438 78 L N -1.100 120.149 121.223 0.044 0.000 2.049 78 L HA -0.094 4.246 4.340 -0.000 0.000 0.203 78 L C 2.304 179.156 176.870 -0.031 0.000 1.074 78 L CA 0.801 55.676 54.840 0.059 0.000 0.749 78 L CB -0.412 41.660 42.059 0.022 0.000 0.907 78 L HN 0.278 nan 8.230 nan 0.000 0.439 79 M N -0.137 119.338 119.600 -0.208 0.000 2.149 79 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 79 M C 2.301 178.545 176.300 -0.093 0.000 1.064 79 M CA 1.711 56.860 55.300 -0.252 0.000 1.102 79 M CB -0.829 31.394 32.600 -0.629 0.000 1.369 79 M HN 0.214 nan 8.290 nan 0.000 0.408 80 K N 0.051 120.435 120.400 -0.028 0.000 2.057 80 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 80 K C 1.383 177.993 176.600 0.016 0.000 1.050 80 K CA 1.580 57.876 56.287 0.014 0.000 0.935 80 K CB 0.115 32.648 32.500 0.054 0.000 0.715 80 K HN 0.147 nan 8.250 nan 0.000 0.439 81 D N 0.221 120.662 120.400 0.068 0.000 2.077 81 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 81 D C 1.597 177.910 176.300 0.022 0.000 0.986 81 D CA 0.941 55.026 54.000 0.141 0.000 0.829 81 D CB -0.432 40.562 40.800 0.323 0.000 0.983 81 D HN 0.143 nan 8.370 nan 0.000 0.453 82 F N 1.409 121.119 119.950 -0.401 0.000 2.091 82 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 82 F C 2.089 177.581 175.800 -0.513 0.000 1.103 82 F CA 1.160 58.579 58.000 -0.969 0.000 1.228 82 F CB -0.401 37.941 39.000 -1.095 0.000 0.984 82 F HN -0.175 nan 8.300 nan 0.000 0.477 83 V N 0.743 120.407 119.914 -0.416 0.000 2.307 83 V HA -0.292 3.827 4.120 -0.000 0.000 0.245 83 V C 2.201 178.134 176.094 -0.269 0.000 1.045 83 V CA 2.106 64.181 62.300 -0.375 0.000 1.024 83 V CB -0.876 30.838 31.823 -0.182 0.000 0.651 83 V HN 0.359 nan 8.190 nan 0.000 0.449 84 N N 0.382 118.991 118.700 -0.152 0.000 2.364 84 N HA -0.161 4.578 4.740 -0.000 0.000 0.183 84 N C 1.376 176.839 175.510 -0.078 0.000 1.022 84 N CA 1.325 54.325 53.050 -0.084 0.000 0.883 84 N CB -0.269 38.201 38.487 -0.028 0.000 0.965 84 N HN 0.510 nan 8.380 nan 0.000 0.438 85 D N 0.573 120.904 120.400 -0.115 0.000 2.277 85 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 85 D C 1.797 178.027 176.300 -0.116 0.000 0.962 85 D CA 0.367 54.333 54.000 -0.057 0.000 0.865 85 D CB 0.143 40.971 40.800 0.048 0.000 0.939 85 D HN 0.357 nan 8.370 nan 0.000 0.510 86 I N 0.016 120.451 120.570 -0.225 0.000 3.419 86 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 86 I C 1.732 177.803 176.117 -0.077 0.000 1.268 86 I CA 0.324 61.526 61.300 -0.162 0.000 1.414 86 I CB 0.219 38.078 38.000 -0.235 0.000 1.074 86 I HN -0.095 nan 8.210 nan 0.000 0.457 87 L N -0.331 120.844 121.223 -0.079 0.000 2.515 87 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 87 L C 2.541 179.398 176.870 -0.022 0.000 1.079 87 L CA 0.466 55.281 54.840 -0.042 0.000 0.857 87 L CB -0.247 41.783 42.059 -0.049 0.000 1.050 87 L HN 0.201 nan 8.230 nan 0.000 0.476 88 S N -0.770 114.917 115.700 -0.022 0.000 2.428 88 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 88 S C 0.887 175.481 174.600 -0.009 0.000 1.014 88 S CA 0.439 58.634 58.200 -0.009 0.000 0.957 88 S CB -0.091 63.108 63.200 -0.001 0.000 0.784 88 S HN 0.079 nan 8.310 nan 0.000 0.499 89 K N 2.261 122.649 120.400 -0.020 0.000 2.293 89 K HA 0.346 4.666 4.320 -0.000 0.000 0.267 89 K C 0.865 177.462 176.600 -0.006 0.000 1.010 89 K CA -0.569 55.695 56.287 -0.038 0.000 0.875 89 K CB 1.452 33.901 32.500 -0.084 0.000 1.106 89 K HN 0.348 nan 8.250 nan 0.000 0.450 90 K N 2.603 123.026 120.400 0.038 0.000 2.160 90 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 90 K C 0.080 176.809 176.600 0.216 0.000 1.047 90 K CA 1.275 57.631 56.287 0.115 0.000 0.930 90 K CB -0.351 32.234 32.500 0.143 0.000 0.720 90 K HN 0.460 nan 8.250 nan 0.000 0.450 91 F N -1.068 118.906 119.950 0.040 0.000 2.588 91 F HA 0.565 5.092 4.527 -0.001 0.000 0.314 91 F C -1.467 174.371 175.800 0.064 0.000 1.134 91 F CA -1.444 56.590 58.000 0.057 0.000 0.961 91 F CB 1.651 40.678 39.000 0.045 0.000 1.239 91 F HN -0.318 nan 8.300 nan 0.000 0.448 92 V N 2.799 122.753 119.914 0.067 0.000 2.483 92 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 92 V C -0.228 175.916 176.094 0.084 0.000 1.035 92 V CA -0.537 61.751 62.300 -0.020 0.000 0.896 92 V CB 2.048 33.882 31.823 0.019 0.000 0.986 92 V HN 0.935 nan 8.190 nan 0.000 0.447 93 T N 6.450 121.060 114.554 0.093 0.000 2.728 93 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 93 T C -0.261 174.616 174.700 0.294 0.000 0.940 93 T CA -0.058 62.194 62.100 0.254 0.000 1.013 93 T CB 0.708 69.724 68.868 0.247 0.000 0.912 93 T HN 0.454 nan 8.240 nan 0.000 0.484 94 L N 3.081 124.481 121.223 0.295 0.000 2.399 94 L HA 0.484 4.823 4.340 -0.000 0.000 0.266 94 L C 0.263 177.427 176.870 0.489 0.000 1.114 94 L CA -0.361 54.659 54.840 0.300 0.000 0.804 94 L CB 0.918 43.117 42.059 0.235 0.000 1.146 94 L HN 0.613 nan 8.230 nan 0.000 0.451 95 E N 3.118 123.575 120.200 0.427 0.000 2.191 95 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 95 E C -1.986 174.766 176.600 0.253 0.000 0.881 95 E CA -0.757 55.818 56.400 0.290 0.000 0.757 95 E CB 1.180 31.066 29.700 0.310 0.000 1.147 95 E HN 0.568 nan 8.360 nan 0.000 0.414 96 Y N 4.344 124.626 120.300 -0.030 0.000 2.434 96 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 96 Y C -0.795 174.971 175.900 -0.223 0.000 0.965 96 Y CA -0.792 57.216 58.100 -0.153 0.000 1.205 96 Y CB 0.919 39.201 38.460 -0.296 0.000 1.121 96 Y HN 0.568 nan 8.280 nan 0.000 0.507 97 Q N 4.459 124.089 119.800 -0.283 0.000 2.333 97 Q HA 0.633 4.973 4.340 -0.000 0.000 0.267 97 Q C -0.919 174.699 176.000 -0.637 0.000 1.012 97 Q CA -0.511 55.043 55.803 -0.416 0.000 0.824 97 Q CB 1.475 30.065 28.738 -0.247 0.000 1.290 97 Q HN 0.782 nan 8.270 nan 0.000 0.449 98 T N -0.845 113.200 114.554 -0.849 0.000 2.778 98 T HA 0.309 4.658 4.350 -0.000 0.000 0.293 98 T C 0.543 174.885 174.700 -0.596 0.000 1.144 98 T CA -0.716 60.872 62.100 -0.853 0.000 1.010 98 T CB 1.000 69.029 68.868 -1.397 0.000 1.325 98 T HN 0.607 nan 8.240 nan 0.000 0.515 99 E N 0.045 119.975 120.200 -0.450 0.000 2.118 99 E HA -0.099 4.250 4.350 -0.000 0.000 0.195 99 E C 1.850 178.290 176.600 -0.268 0.000 0.992 99 E CA 1.838 58.066 56.400 -0.288 0.000 0.804 99 E CB -0.492 29.082 29.700 -0.209 0.000 0.741 99 E HN 0.727 nan 8.360 nan 0.000 0.458 100 I N -2.029 118.335 120.570 -0.344 0.000 2.867 100 I HA 0.138 4.308 4.170 -0.000 0.000 0.265 100 I C 0.511 176.549 176.117 -0.130 0.000 1.162 100 I CA -0.150 61.032 61.300 -0.196 0.000 1.471 100 I CB 0.210 38.158 38.000 -0.086 0.000 1.123 100 I HN -0.114 nan 8.210 nan 0.000 0.440 101 F N 0.276 120.090 119.950 -0.227 0.000 2.626 101 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 101 F C -0.581 175.039 175.800 -0.300 0.000 1.088 101 F CA -1.295 56.560 58.000 -0.241 0.000 0.949 101 F CB 1.269 40.108 39.000 -0.270 0.000 1.322 101 F HN -0.145 nan 8.300 nan 0.000 0.461 102 Q N 3.042 122.882 119.800 0.067 0.000 3.064 102 Q HA 0.505 4.844 4.340 -0.000 0.000 0.258 102 Q C -1.384 174.491 176.000 -0.208 0.000 0.972 102 Q CA -0.582 55.158 55.803 -0.105 0.000 0.761 102 Q CB 1.505 30.171 28.738 -0.121 0.000 1.281 102 Q HN 0.817 nan 8.270 nan 0.000 0.455 103 V N -0.675 119.144 119.914 -0.158 0.000 3.134 103 V HA 0.651 4.770 4.120 -0.000 0.000 0.313 103 V C -0.798 175.135 176.094 -0.268 0.000 1.069 103 V CA -0.430 61.775 62.300 -0.158 0.000 1.048 103 V CB 0.789 32.552 31.823 -0.100 0.000 1.119 103 V HN 0.398 nan 8.190 nan 0.000 0.461 104 Y N 0.050 120.466 120.300 0.194 0.000 2.576 104 Y HA 0.849 5.399 4.550 -0.000 0.000 0.346 104 Y C 0.249 176.449 175.900 0.500 0.000 1.018 104 Y CA -0.396 57.827 58.100 0.204 0.000 1.050 104 Y CB 2.249 40.539 38.460 -0.283 0.000 1.280 104 Y HN 1.039 nan 8.280 nan 0.000 0.474 105 A N 0.610 123.842 122.820 0.687 0.000 2.401 105 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 105 A C -1.442 176.427 177.584 0.475 0.000 1.075 105 A CA -0.790 51.518 52.037 0.451 0.000 0.746 105 A CB 0.866 19.932 19.000 0.110 0.000 1.277 105 A HN 0.690 nan 8.150 nan 0.000 0.425 106 D N 2.523 123.129 120.400 0.342 0.000 2.540 106 D HA 0.356 4.995 4.640 -0.000 0.000 0.251 106 D C -0.000 176.431 176.300 0.219 0.000 1.159 106 D CA 0.251 54.453 54.000 0.335 0.000 0.974 106 D CB 0.355 41.242 40.800 0.145 0.000 0.996 106 D HN 0.443 nan 8.370 nan 0.000 0.512 107 L N 0.617 121.955 121.223 0.192 0.000 2.464 107 L HA 0.535 4.874 4.340 -0.000 0.000 0.264 107 L C 0.658 177.694 176.870 0.276 0.000 1.199 107 L CA -0.487 54.437 54.840 0.141 0.000 0.818 107 L CB 0.663 42.623 42.059 -0.164 0.000 1.102 107 L HN 0.157 nan 8.230 nan 0.000 0.473 108 A N 2.737 125.758 122.820 0.335 0.000 2.375 108 A HA 0.379 4.699 4.320 -0.000 0.000 0.295 108 A C -0.621 177.167 177.584 0.340 0.000 1.066 108 A CA -0.582 51.638 52.037 0.305 0.000 0.722 108 A CB 1.314 20.421 19.000 0.178 0.000 1.206 108 A HN 0.606 nan 8.150 nan 0.000 0.435 109 L N 3.205 124.586 121.223 0.263 0.000 2.700 109 L HA 0.080 4.419 4.340 -0.000 0.000 0.272 109 L C 1.085 177.900 176.870 -0.092 0.000 1.176 109 L CA 1.181 56.001 54.840 -0.033 0.000 0.961 109 L CB 0.398 42.413 42.059 -0.074 0.000 1.249 109 L HN 0.934 nan 8.230 nan 0.000 0.487 110 A N 4.815 127.524 122.820 -0.185 0.000 1.871 110 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 110 A C 0.348 177.851 177.584 -0.135 0.000 1.207 110 A CA 0.830 52.797 52.037 -0.116 0.000 0.620 110 A CB 0.058 19.011 19.000 -0.080 0.000 0.860 110 A HN 0.777 nan 8.150 nan 0.000 0.450 111 D N -1.873 118.411 120.400 -0.193 0.000 2.688 111 D HA 0.360 5.000 4.640 -0.000 0.000 0.210 111 D C -1.661 174.538 176.300 -0.168 0.000 1.333 111 D CA -0.170 53.744 54.000 -0.143 0.000 0.920 111 D CB 1.501 42.244 40.800 -0.095 0.000 1.554 111 D HN 0.178 nan 8.370 nan 0.000 0.579 112 V N 3.355 123.187 119.914 -0.137 0.000 2.547 112 V HA 0.820 4.940 4.120 -0.000 0.000 0.299 112 V C -0.335 175.735 176.094 -0.041 0.000 1.040 112 V CA -0.049 62.190 62.300 -0.102 0.000 0.913 112 V CB 1.824 33.582 31.823 -0.107 0.000 0.992 112 V HN 0.764 nan 8.190 nan 0.000 0.449 113 T N 3.429 117.979 114.554 -0.007 0.000 2.823 113 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 113 T C -0.705 174.040 174.700 0.076 0.000 0.998 113 T CA -0.750 61.363 62.100 0.022 0.000 0.994 113 T CB 1.434 70.309 68.868 0.012 0.000 0.960 113 T HN 0.716 nan 8.240 nan 0.000 0.448 114 K N 2.592 123.051 120.400 0.097 0.000 2.450 114 K HA 0.554 4.873 4.320 -0.000 0.000 0.257 114 K C -0.566 176.111 176.600 0.129 0.000 0.953 114 K CA -0.505 55.896 56.287 0.190 0.000 0.844 114 K CB 1.235 33.866 32.500 0.219 0.000 1.103 114 K HN 0.970 nan 8.250 nan 0.000 0.429 115 T N -0.251 114.351 114.554 0.079 0.000 2.916 115 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 115 T C 0.249 174.737 174.700 -0.352 0.000 1.064 115 T CA -0.885 61.162 62.100 -0.090 0.000 1.011 115 T CB 1.568 70.368 68.868 -0.114 0.000 1.152 115 T HN 0.547 nan 8.240 nan 0.000 0.510 116 E N 0.142 120.080 120.200 -0.437 0.000 2.370 116 E HA 0.223 4.573 4.350 -0.000 0.000 0.194 116 E C 0.582 176.612 176.600 -0.951 0.000 1.057 116 E CA -0.492 55.413 56.400 -0.825 0.000 1.011 116 E CB -0.004 29.504 29.700 -0.319 0.000 1.132 116 E HN 0.810 nan 8.360 nan 0.000 0.450 117 G N 1.169 109.502 108.800 -0.778 0.000 2.807 117 G HA2 0.187 4.147 3.960 -0.000 0.000 0.316 117 G HA3 0.187 4.147 3.960 -0.000 0.000 0.316 117 G C -0.633 173.934 174.900 -0.555 0.000 0.900 117 G CA -0.268 44.527 45.100 -0.508 0.000 1.499 117 G HN 0.124 nan 8.290 nan 0.000 0.484 118 Y N 0.981 121.152 120.300 -0.216 0.000 2.320 118 Y HA 0.474 5.024 4.550 -0.001 0.000 0.324 118 Y C 1.470 177.284 175.900 -0.143 0.000 1.190 118 Y CA -0.370 57.579 58.100 -0.251 0.000 1.215 118 Y CB 1.855 40.136 38.460 -0.298 0.000 1.221 118 Y HN 0.443 nan 8.280 nan 0.000 0.486 119 G N 1.815 110.648 108.800 0.056 0.000 2.964 119 G HA2 0.202 4.162 3.960 -0.000 0.000 0.191 119 G HA3 0.202 4.162 3.960 -0.000 0.000 0.191 119 G C -0.603 174.317 174.900 0.033 0.000 1.978 119 G CA -0.478 44.638 45.100 0.026 0.000 0.861 119 G HN 0.424 nan 8.290 nan 0.000 0.584 120 K N 1.249 121.668 120.400 0.032 0.000 2.244 120 K HA 0.271 4.591 4.320 -0.000 0.000 0.260 120 K C -0.613 176.004 176.600 0.028 0.000 0.951 120 K CA -0.570 55.737 56.287 0.033 0.000 0.826 120 K CB 1.365 33.889 32.500 0.040 0.000 1.108 120 K HN 0.406 nan 8.250 nan 0.000 0.433 121 N N 1.366 120.078 118.700 0.019 0.000 2.747 121 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 121 N C 0.364 175.858 175.510 -0.027 0.000 1.107 121 N CA 1.185 54.242 53.050 0.011 0.000 0.707 121 N CB -1.203 37.302 38.487 0.030 0.000 1.054 121 N HN 1.140 nan 8.380 nan 0.000 0.555 122 G N -0.624 108.133 108.800 -0.072 0.000 2.246 122 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.273 122 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.273 122 G C 0.183 174.941 174.900 -0.236 0.000 1.055 122 G CA 0.857 45.799 45.100 -0.263 0.000 0.851 122 G HN 0.676 nan 8.290 nan 0.000 0.500 123 T N -0.503 114.026 114.554 -0.042 0.000 2.918 123 T HA 0.563 4.912 4.350 -0.000 0.000 0.302 123 T C 0.196 174.957 174.700 0.101 0.000 1.045 123 T CA 0.023 62.154 62.100 0.051 0.000 1.114 123 T CB 0.133 69.008 68.868 0.012 0.000 0.965 123 T HN 0.242 nan 8.240 nan 0.000 0.540 124 F N 2.081 122.002 119.950 -0.049 0.000 2.469 124 F HA 0.503 5.029 4.527 -0.000 0.000 0.332 124 F C 0.654 176.427 175.800 -0.044 0.000 1.103 124 F CA -0.840 57.168 58.000 0.012 0.000 0.979 124 F CB 2.089 41.087 39.000 -0.003 0.000 1.137 124 F HN 0.414 nan 8.300 nan 0.000 0.463 125 S N 3.410 119.197 115.700 0.145 0.000 2.745 125 S HA 0.459 4.929 4.470 -0.000 0.000 0.283 125 S C -1.091 173.564 174.600 0.091 0.000 1.170 125 S CA -0.558 57.692 58.200 0.084 0.000 1.119 125 S CB 0.117 63.337 63.200 0.033 0.000 1.035 125 S HN 0.571 nan 8.310 nan 0.000 0.483 126 E N 2.783 123.049 120.200 0.109 0.000 2.393 126 E HA 0.419 4.769 4.350 -0.000 0.000 0.273 126 E C -1.142 175.497 176.600 0.065 0.000 0.918 126 E CA -0.901 55.553 56.400 0.090 0.000 0.773 126 E CB 1.571 31.347 29.700 0.127 0.000 1.275 126 E HN 0.489 nan 8.360 nan 0.000 0.451 127 K N 1.087 121.505 120.400 0.031 0.000 2.213 127 K HA 0.546 4.866 4.320 -0.000 0.000 0.270 127 K C -0.349 176.232 176.600 -0.032 0.000 1.002 127 K CA -0.455 55.833 56.287 0.003 0.000 0.868 127 K CB 1.498 33.990 32.500 -0.013 0.000 1.093 127 K HN 0.395 nan 8.250 nan 0.000 0.454 128 I N 2.454 122.986 120.570 -0.064 0.000 2.389 128 I HA 0.249 4.418 4.170 -0.000 0.000 0.288 128 I C -0.891 175.098 176.117 -0.214 0.000 0.999 128 I CA -0.198 61.004 61.300 -0.164 0.000 1.129 128 I CB 1.538 39.459 38.000 -0.132 0.000 1.288 128 I HN 0.547 nan 8.210 nan 0.000 0.444 129 T N 6.786 121.167 114.554 -0.289 0.000 2.895 129 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 129 T C -0.833 173.660 174.700 -0.346 0.000 1.014 129 T CA -0.245 61.733 62.100 -0.203 0.000 1.037 129 T CB 1.092 69.883 68.868 -0.129 0.000 1.006 129 T HN 0.282 nan 8.240 nan 0.000 0.468 130 F N 0.759 120.709 119.950 -0.001 0.000 2.556 130 F HA 0.340 4.866 4.527 -0.000 0.000 0.314 130 F C 0.076 175.879 175.800 0.005 0.000 1.106 130 F CA -1.093 56.925 58.000 0.031 0.000 0.911 130 F CB 1.913 40.973 39.000 0.099 0.000 1.190 130 F HN 0.418 nan 8.300 nan 0.000 0.448 131 D N 3.620 124.147 120.400 0.212 0.000 2.210 131 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 131 D C -0.120 176.236 176.300 0.093 0.000 1.078 131 D CA -0.077 53.984 54.000 0.103 0.000 0.875 131 D CB 1.786 42.623 40.800 0.062 0.000 1.175 131 D HN 0.161 nan 8.370 nan 0.000 0.440 132 I N 3.636 124.219 120.570 0.023 0.000 2.396 132 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 132 I C 1.472 177.558 176.117 -0.051 0.000 1.056 132 I CA -0.010 61.275 61.300 -0.026 0.000 1.365 132 I CB 0.900 38.851 38.000 -0.080 0.000 1.407 132 I HN 0.341 nan 8.210 nan 0.000 0.509 133 I N 4.250 124.780 120.570 -0.066 0.000 2.522 133 I HA 0.007 4.177 4.170 -0.000 0.000 0.240 133 I C 0.568 176.580 176.117 -0.174 0.000 1.078 133 I CA 1.038 62.256 61.300 -0.137 0.000 1.422 133 I CB 0.162 38.035 38.000 -0.211 0.000 1.188 133 I HN 0.502 nan 8.210 nan 0.000 0.442 134 T N 2.251 116.708 114.554 -0.162 0.000 2.881 134 T HA 0.266 4.616 4.350 -0.000 0.000 0.291 134 T C -0.544 174.113 174.700 -0.071 0.000 0.990 134 T CA -0.634 61.360 62.100 -0.176 0.000 0.976 134 T CB 1.942 70.621 68.868 -0.315 0.000 0.970 134 T HN -0.017 nan 8.240 nan 0.000 0.438 135 K N 2.835 123.157 120.400 -0.130 0.000 2.240 135 K HA 0.280 4.600 4.320 -0.000 0.000 0.271 135 K C -0.825 175.710 176.600 -0.109 0.000 1.018 135 K CA -0.647 55.450 56.287 -0.317 0.000 0.874 135 K CB 0.650 32.851 32.500 -0.499 0.000 1.098 135 K HN 0.809 nan 8.250 nan 0.000 0.458 136 W N 3.702 125.170 121.300 0.279 0.000 3.118 136 W HA -0.277 4.383 4.660 -0.000 0.000 0.444 136 W C -0.585 176.167 176.519 0.388 0.000 1.843 136 W CA -0.049 57.451 57.345 0.259 0.000 0.467 136 W CB -1.791 27.719 29.460 0.083 0.000 2.860 136 W HN 0.569 nan 8.180 nan 0.000 0.433 137 Y N 0.566 121.185 120.300 0.532 0.000 2.433 137 Y HA 0.747 5.297 4.550 -0.000 0.000 0.337 137 Y C 0.008 176.204 175.900 0.494 0.000 1.026 137 Y CA -1.165 57.226 58.100 0.485 0.000 1.037 137 Y CB 1.182 39.995 38.460 0.589 0.000 1.245 137 Y HN 0.253 nan 8.280 nan 0.000 0.443 138 T N 0.631 115.373 114.554 0.313 0.000 2.856 138 T HA 0.277 4.627 4.350 -0.000 0.000 0.292 138 T C -1.201 173.659 174.700 0.266 0.000 0.980 138 T CA -0.332 61.925 62.100 0.262 0.000 1.091 138 T CB 0.834 69.818 68.868 0.194 0.000 0.936 138 T HN 0.709 nan 8.240 nan 0.000 0.503 139 Y N 2.173 122.566 120.300 0.155 0.000 2.491 139 Y HA 0.411 4.961 4.550 -0.000 0.000 0.334 139 Y C 0.045 176.002 175.900 0.095 0.000 0.969 139 Y CA -0.865 57.250 58.100 0.025 0.000 1.241 139 Y CB 0.454 38.741 38.460 -0.288 0.000 1.105 139 Y HN 0.798 nan 8.280 nan 0.000 0.503 140 E N 2.803 122.932 120.200 -0.118 0.000 2.244 140 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 140 E C -1.161 175.357 176.600 -0.136 0.000 0.914 140 E CA -1.394 54.972 56.400 -0.056 0.000 0.794 140 E CB 1.340 31.048 29.700 0.013 0.000 1.210 140 E HN 0.389 nan 8.360 nan 0.000 0.414 141 N N 2.138 120.814 118.700 -0.041 0.000 2.414 141 N HA 0.128 4.868 4.740 -0.000 0.000 0.256 141 N C -1.357 174.190 175.510 0.062 0.000 1.029 141 N CA -0.274 52.779 53.050 0.005 0.000 0.948 141 N CB 0.510 39.015 38.487 0.030 0.000 1.102 141 N HN 0.340 nan 8.380 nan 0.000 0.496 142 L N 3.909 125.217 121.223 0.142 0.000 2.264 142 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 142 L C -0.762 176.306 176.870 0.329 0.000 1.044 142 L CA 0.049 55.013 54.840 0.207 0.000 0.807 142 L CB 0.465 42.665 42.059 0.234 0.000 1.192 142 L HN 0.553 nan 8.230 nan 0.000 0.425 143 T N 4.385 119.018 114.554 0.131 0.000 2.907 143 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 143 T C -0.206 174.219 174.700 -0.458 0.000 1.043 143 T CA -0.454 61.592 62.100 -0.091 0.000 1.003 143 T CB 1.493 70.251 68.868 -0.182 0.000 1.084 143 T HN 0.393 nan 8.240 nan 0.000 0.483 144 F N 0.366 119.583 119.950 -1.222 0.000 2.485 144 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 144 F C -0.340 175.116 175.800 -0.573 0.000 1.203 144 F CA -0.811 56.429 58.000 -1.266 0.000 1.295 144 F CB -0.117 37.798 39.000 -1.808 0.000 1.191 144 F HN 0.352 nan 8.300 nan 0.000 0.588 145 D N 0.558 120.723 120.400 -0.392 0.000 2.350 145 D HA 0.437 5.077 4.640 -0.000 0.000 0.245 145 D C -1.150 175.075 176.300 -0.125 0.000 1.036 145 D CA -0.759 53.051 54.000 -0.315 0.000 0.848 145 D CB 1.739 42.428 40.800 -0.185 0.000 1.307 145 D HN 0.458 nan 8.370 nan 0.000 0.469 146 K N 1.145 121.462 120.400 -0.139 0.000 2.123 146 K HA 0.535 4.854 4.320 -0.000 0.000 0.259 146 K C -1.085 175.494 176.600 -0.035 0.000 0.960 146 K CA -0.621 55.655 56.287 -0.019 0.000 0.872 146 K CB 0.832 33.330 32.500 -0.004 0.000 1.079 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 I N 3.581 124.142 120.570 -0.014 0.000 2.354 147 I HA 0.321 4.490 4.170 -0.000 0.000 0.292 147 I C -0.290 175.813 176.117 -0.025 0.000 0.989 147 I CA -0.522 60.762 61.300 -0.026 0.000 1.188 147 I CB 1.291 39.274 38.000 -0.028 0.000 1.342 147 I HN 0.586 nan 8.210 nan 0.000 0.457 148 Q N 3.861 123.644 119.800 -0.029 0.000 2.309 148 Q HA 0.377 4.717 4.340 -0.000 0.000 0.264 148 Q C -0.514 175.469 176.000 -0.029 0.000 1.008 148 Q CA -0.978 54.812 55.803 -0.022 0.000 0.853 148 Q CB 2.171 30.900 28.738 -0.015 0.000 1.314 148 Q HN 0.394 nan 8.270 nan 0.000 0.448 149 N N 0.790 119.475 118.700 -0.024 0.000 2.483 149 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 149 N C -0.160 175.358 175.510 0.012 0.000 1.197 149 N CA 0.254 53.281 53.050 -0.039 0.000 0.927 149 N CB 0.885 39.373 38.487 0.001 0.000 1.065 149 N HN 0.696 nan 8.380 nan 0.000 0.461 150 G N 1.589 110.390 108.800 0.002 0.000 2.527 150 G HA2 0.096 4.055 3.960 -0.000 0.000 0.248 150 G HA3 0.096 4.055 3.960 -0.000 0.000 0.248 150 G C -0.004 174.969 174.900 0.121 0.000 1.231 150 G CA -0.425 44.703 45.100 0.046 0.000 0.838 150 G HN 0.463 nan 8.290 nan 0.000 0.570 151 K N -0.127 120.326 120.400 0.088 0.000 2.295 151 K HA 0.234 4.554 4.320 -0.000 0.000 0.270 151 K C -0.099 176.558 176.600 0.095 0.000 1.011 151 K CA -0.385 55.954 56.287 0.087 0.000 0.953 151 K CB 1.353 33.880 32.500 0.044 0.000 0.956 151 K HN 0.172 nan 8.250 nan 0.000 0.477 152 V N 4.506 124.456 119.914 0.059 0.000 2.461 152 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 152 V C 0.125 176.217 176.094 -0.004 0.000 1.047 152 V CA -0.393 61.915 62.300 0.012 0.000 0.955 152 V CB 0.263 32.032 31.823 -0.092 0.000 0.988 152 V HN 0.536 nan 8.190 nan 0.000 0.471 153 I N 3.355 123.923 120.570 -0.003 0.000 2.545 153 I HA 0.645 4.814 4.170 -0.000 0.000 0.292 153 I C 0.438 176.544 176.117 -0.019 0.000 1.040 153 I CA -0.761 60.535 61.300 -0.007 0.000 1.068 153 I CB 1.949 39.950 38.000 0.002 0.000 1.251 153 I HN 0.642 nan 8.210 nan 0.000 0.424 154 A N 4.072 126.881 122.820 -0.019 0.000 2.451 154 A HA 0.529 4.849 4.320 -0.000 0.000 0.266 154 A C 1.201 178.777 177.584 -0.013 0.000 1.119 154 A CA 0.761 52.786 52.037 -0.020 0.000 0.786 154 A CB -0.425 18.566 19.000 -0.015 0.000 1.061 154 A HN 1.288 nan 8.150 nan 0.000 0.503 155 G N 1.799 110.589 108.800 -0.016 0.000 2.336 155 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.233 155 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.233 155 G C 1.082 175.980 174.900 -0.003 0.000 1.053 155 G CA 0.754 45.851 45.100 -0.006 0.000 0.625 155 G HN 0.592 nan 8.290 nan 0.000 0.511 156 M N 0.768 120.363 119.600 -0.008 0.000 2.394 156 M HA 0.190 4.670 4.480 -0.000 0.000 0.266 156 M C 1.132 177.425 176.300 -0.011 0.000 1.098 156 M CA 0.949 56.246 55.300 -0.005 0.000 1.149 156 M CB 0.126 32.725 32.600 -0.002 0.000 1.369 156 M HN 0.243 nan 8.290 nan 0.000 0.450 157 S N 0.567 116.250 115.700 -0.027 0.000 2.713 157 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 157 S C 0.021 174.533 174.600 -0.147 0.000 1.161 157 S CA -0.714 57.459 58.200 -0.045 0.000 0.999 157 S CB 1.626 64.815 63.200 -0.019 0.000 1.039 157 S HN 0.130 nan 8.310 nan 0.000 0.548 158 K N 2.110 122.373 120.400 -0.228 0.000 2.219 158 K HA 0.415 4.734 4.320 -0.000 0.000 0.280 158 K C -0.987 175.328 176.600 -0.473 0.000 1.104 158 K CA -0.122 55.831 56.287 -0.557 0.000 0.925 158 K CB -0.683 31.372 32.500 -0.743 0.000 1.261 158 K HN 0.559 nan 8.250 nan 0.000 0.445 159 I N 0.161 120.435 120.570 -0.494 0.000 2.913 159 I HA 0.318 4.488 4.170 -0.000 0.000 0.302 159 I C -1.431 174.469 176.117 -0.362 0.000 1.246 159 I CA -1.244 59.847 61.300 -0.348 0.000 1.010 159 I CB 1.424 39.320 38.000 -0.172 0.000 1.259 159 I HN 0.207 nan 8.210 nan 0.000 0.434 160 Y N 3.131 123.408 120.300 -0.039 0.000 2.804 160 Y HA 0.736 5.285 4.550 -0.000 0.000 0.330 160 Y C 0.813 176.711 175.900 -0.003 0.000 1.092 160 Y CA -0.377 57.734 58.100 0.019 0.000 1.315 160 Y CB 1.111 39.587 38.460 0.028 0.000 1.188 160 Y HN 0.831 nan 8.280 nan 0.000 0.512 161 G N -0.034 108.819 108.800 0.088 0.000 3.016 161 G HA2 0.608 4.568 3.960 -0.000 0.000 0.270 161 G HA3 0.608 4.568 3.960 -0.000 0.000 0.270 161 G C 0.412 175.337 174.900 0.041 0.000 1.352 161 G CA -0.285 44.843 45.100 0.046 0.000 1.060 161 G HN 0.876 nan 8.290 nan 0.000 0.538 162 G N -0.739 108.074 108.800 0.022 0.000 2.583 162 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.292 162 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.292 162 G C 0.760 175.671 174.900 0.019 0.000 1.203 162 G CA 1.298 46.408 45.100 0.016 0.000 0.987 162 G HN 2.092 nan 8.290 nan 0.000 0.554 163 T N -0.139 114.426 114.554 0.018 0.000 2.902 163 T HA 0.608 4.958 4.350 -0.000 0.000 0.301 163 T C 0.693 175.406 174.700 0.021 0.000 1.012 163 T CA 0.684 62.793 62.100 0.015 0.000 1.151 163 T CB 1.194 70.069 68.868 0.011 0.000 0.946 163 T HN 2.172 nan 8.240 nan 0.000 0.542 164 A N 4.860 127.689 122.820 0.014 0.000 2.498 164 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 164 A C -0.856 176.733 177.584 0.008 0.000 1.068 164 A CA -1.205 50.839 52.037 0.011 0.000 0.766 164 A CB -0.527 18.475 19.000 0.002 0.000 1.003 164 A HN 0.859 nan 8.150 nan 0.000 0.497 165 P HA 0.423 nan 4.420 nan 0.000 0.211 165 P C 0.280 177.594 177.300 0.023 0.000 1.856 165 P CA 0.668 63.765 63.100 -0.006 0.000 0.962 165 P CB -0.309 31.371 31.700 -0.033 0.000 1.785 166 G N 1.500 110.342 108.800 0.070 0.000 2.733 166 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.686 166 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.686 166 G C -1.015 173.997 174.900 0.186 0.000 1.373 166 G CA -0.650 44.546 45.100 0.161 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.588 167 N N -1.173 117.628 118.700 0.169 0.000 2.452 167 N HA 0.633 5.373 4.740 -0.000 0.000 0.277 167 N C -0.902 174.645 175.510 0.062 0.000 1.078 167 N CA -0.833 52.273 53.050 0.094 0.000 0.947 167 N CB 1.490 39.996 38.487 0.031 0.000 1.655 167 N HN 1.551 nan 8.380 nan 0.000 0.490 168 Y N -0.150 120.075 120.300 -0.125 0.000 2.338 168 Y HA 0.614 5.163 4.550 -0.000 0.000 0.333 168 Y C -1.187 174.608 175.900 -0.176 0.000 0.968 168 Y CA -1.000 56.956 58.100 -0.240 0.000 1.123 168 Y CB 1.641 39.807 38.460 -0.491 0.000 1.165 168 Y HN 0.275 nan 8.280 nan 0.000 0.452 169 K N 4.404 124.765 120.400 -0.065 0.000 2.156 169 K HA 0.256 4.576 4.320 -0.000 0.000 0.271 169 K C -1.517 175.089 176.600 0.010 0.000 0.995 169 K CA -0.844 55.420 56.287 -0.038 0.000 0.890 169 K CB 1.618 34.125 32.500 0.011 0.000 1.073 169 K HN 0.772 nan 8.250 nan 0.000 0.454 170 Y N 2.726 123.053 120.300 0.045 0.000 2.539 170 Y HA 0.170 4.720 4.550 -0.000 0.000 0.352 170 Y C 0.566 176.495 175.900 0.050 0.000 1.004 170 Y CA -0.200 57.958 58.100 0.096 0.000 1.278 170 Y CB 0.065 38.570 38.460 0.077 0.000 1.136 170 Y HN 0.354 nan 8.280 nan 0.000 0.528 171 I N 2.002 122.665 120.570 0.155 0.000 3.205 171 I HA 0.424 4.594 4.170 -0.000 0.000 0.310 171 I C -0.390 175.776 176.117 0.080 0.000 1.089 171 I CA -1.543 59.813 61.300 0.093 0.000 1.023 171 I CB 1.154 39.186 38.000 0.054 0.000 1.269 171 I HN 0.178 nan 8.210 nan 0.000 0.512 172 K N 1.218 121.649 120.400 0.050 0.000 2.300 172 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 172 K C 0.233 176.846 176.600 0.022 0.000 1.083 172 K CA 0.564 56.873 56.287 0.037 0.000 0.958 172 K CB 0.298 32.816 32.500 0.029 0.000 1.318 172 K HN 0.777 nan 8.250 nan 0.000 0.448 173 G N 1.827 110.635 108.800 0.014 0.000 2.490 173 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G C 1.072 175.969 174.900 -0.004 0.000 1.151 173 G CA 0.509 45.610 45.100 0.002 0.000 0.684 173 G HN 0.617 nan 8.290 nan 0.000 0.518 174 T N -0.648 113.907 114.554 0.003 0.000 2.937 174 T HA 0.320 4.670 4.350 -0.000 0.000 0.260 174 T C 1.987 176.683 174.700 -0.007 0.000 1.051 174 T CA 1.720 63.819 62.100 -0.001 0.000 1.141 174 T CB -0.242 68.630 68.868 0.006 0.000 0.879 174 T HN 1.768 nan 8.240 nan 0.000 0.459 175 S N 1.869 117.573 115.700 0.006 0.000 4.092 175 S HA -0.278 4.192 4.470 -0.000 0.000 0.538 175 S C 0.144 174.754 174.600 0.017 0.000 0.930 175 S CA 1.736 59.943 58.200 0.012 0.000 3.400 175 S CB -1.430 61.764 63.200 -0.010 0.000 2.347 175 S HN 1.059 nan 8.310 nan 0.000 0.539 176 Y N 0.920 121.122 120.300 -0.164 0.000 2.338 176 Y HA 0.690 5.240 4.550 -0.000 0.000 0.333 176 Y C -0.331 175.403 175.900 -0.278 0.000 0.968 176 Y CA -0.181 57.767 58.100 -0.253 0.000 1.123 176 Y CB 1.514 39.748 38.460 -0.377 0.000 1.165 176 Y HN 0.551 nan 8.280 nan 0.000 0.452 177 T N 1.580 116.058 114.554 -0.125 0.000 2.812 177 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 177 T C -0.917 173.754 174.700 -0.048 0.000 0.990 177 T CA -0.688 61.339 62.100 -0.122 0.000 0.960 177 T CB 0.346 69.189 68.868 -0.040 0.000 0.948 177 T HN 0.569 nan 8.240 nan 0.000 0.438 178 Y N 3.152 123.482 120.300 0.051 0.000 2.712 178 Y HA 0.104 4.654 4.550 -0.000 0.000 0.333 178 Y C 1.760 177.692 175.900 0.053 0.000 1.225 178 Y CA -0.347 57.795 58.100 0.070 0.000 1.499 178 Y CB 0.112 38.581 38.460 0.016 0.000 1.288 178 Y HN 0.862 nan 8.280 nan 0.000 0.575 179 Y N 1.553 121.923 120.300 0.117 0.000 2.114 179 Y HA 0.243 4.793 4.550 -0.000 0.000 0.284 179 Y C 1.171 177.104 175.900 0.055 0.000 1.143 179 Y CA 0.842 58.976 58.100 0.057 0.000 1.135 179 Y CB -0.424 38.051 38.460 0.025 0.000 0.980 179 Y HN 0.578 nan 8.280 nan 0.000 0.499 180 G N -0.658 107.532 108.800 -1.017 0.000 2.510 180 G HA2 0.424 4.383 3.960 -0.000 0.000 0.277 180 G HA3 0.424 4.383 3.960 -0.000 0.000 0.277 180 G C -1.821 172.640 174.900 -0.731 0.000 1.223 180 G CA -0.870 43.781 45.100 -0.749 0.000 0.887 180 G HN 0.190 nan 8.290 nan 0.000 0.485 181 E N 0.254 120.179 120.200 -0.460 0.000 2.266 181 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 181 E C -0.441 176.082 176.600 -0.129 0.000 0.879 181 E CA -0.686 55.564 56.400 -0.250 0.000 0.762 181 E CB 2.096 31.702 29.700 -0.158 0.000 1.199 181 E HN 0.614 nan 8.360 nan 0.000 0.422 182 S N 2.183 117.865 115.700 -0.029 0.000 2.509 182 S HA 0.043 4.513 4.470 -0.000 0.000 0.287 182 S C 0.235 174.840 174.600 0.008 0.000 1.248 182 S CA -0.243 57.981 58.200 0.040 0.000 1.089 182 S CB 0.283 63.518 63.200 0.059 0.000 0.900 182 S HN 0.746 nan 8.310 nan 0.000 0.496 183 D N 1.047 121.458 120.400 0.018 0.000 2.760 183 D HA -0.181 4.459 4.640 -0.000 0.000 0.244 183 D C 0.041 176.334 176.300 -0.012 0.000 1.123 183 D CA 0.629 54.633 54.000 0.006 0.000 0.719 183 D CB -1.434 39.370 40.800 0.006 0.000 1.045 183 D HN 0.660 nan 8.370 nan 0.000 0.426 184 I N 0.537 121.094 120.570 -0.022 0.000 2.700 184 I HA -0.112 4.058 4.170 -0.000 0.000 0.261 184 I C 1.687 177.794 176.117 -0.018 0.000 1.219 184 I CA 1.311 62.590 61.300 -0.035 0.000 1.463 184 I CB -0.106 37.862 38.000 -0.053 0.000 1.092 184 I HN 0.296 nan 8.210 nan 0.000 0.452 185 D N 0.335 120.732 120.400 -0.006 0.000 2.351 185 D HA -0.203 4.436 4.640 -0.000 0.000 0.216 185 D C 2.316 178.613 176.300 -0.005 0.000 0.968 185 D CA 0.895 54.896 54.000 0.002 0.000 0.899 185 D CB -0.004 40.800 40.800 0.006 0.000 0.907 185 D HN 0.497 nan 8.370 nan 0.000 0.514 186 R N -0.457 120.037 120.500 -0.010 0.000 2.119 186 R HA -0.016 4.324 4.340 -0.000 0.000 0.222 186 R C 0.253 176.545 176.300 -0.013 0.000 1.088 186 R CA 0.235 56.327 56.100 -0.014 0.000 0.984 186 R CB -0.277 30.015 30.300 -0.014 0.000 0.884 186 R HN 0.081 nan 8.270 nan 0.000 0.447 187 L N 3.363 124.580 121.223 -0.011 0.000 2.361 187 L HA 0.186 4.526 4.340 -0.000 0.000 0.278 187 L C -0.222 176.654 176.870 0.008 0.000 1.113 187 L CA 0.400 55.237 54.840 -0.006 0.000 0.849 187 L CB 0.929 42.980 42.059 -0.015 0.000 1.155 187 L HN 0.338 nan 8.230 nan 0.000 0.452 188 S N 4.243 119.952 115.700 0.015 0.000 2.677 188 S HA 0.636 5.105 4.470 -0.000 0.000 0.283 188 S C -0.617 174.003 174.600 0.034 0.000 1.159 188 S CA -1.045 57.174 58.200 0.031 0.000 1.001 188 S CB 2.368 65.547 63.200 -0.034 0.000 1.032 188 S HN 0.650 nan 8.310 nan 0.000 0.487 189 R N 2.290 122.797 120.500 0.012 0.000 2.387 189 R HA 0.488 4.827 4.340 -0.000 0.000 0.314 189 R C -1.779 174.516 176.300 -0.007 0.000 0.958 189 R CA -0.664 55.457 56.100 0.034 0.000 0.846 189 R CB 0.797 31.109 30.300 0.019 0.000 1.147 189 R HN 0.758 nan 8.270 nan 0.000 0.447 190 W N 4.322 125.627 121.300 0.009 0.000 2.316 190 W HA 0.208 4.868 4.660 -0.000 0.000 0.339 190 W C -0.164 176.332 176.519 -0.039 0.000 1.002 190 W CA -0.335 57.000 57.345 -0.017 0.000 1.465 190 W CB 0.868 30.259 29.460 -0.116 0.000 1.300 190 W HN 0.403 nan 8.180 nan 0.000 0.378 191 D N 3.178 123.649 120.400 0.120 0.000 2.308 191 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 191 D C -0.563 175.790 176.300 0.088 0.000 1.127 191 D CA -0.143 53.906 54.000 0.081 0.000 0.876 191 D CB 0.959 41.778 40.800 0.032 0.000 1.176 191 D HN 0.235 nan 8.370 nan 0.000 0.446 192 I N 4.084 124.708 120.570 0.091 0.000 2.382 192 I HA 0.207 4.376 4.170 -0.000 0.000 0.285 192 I C 1.363 177.525 176.117 0.074 0.000 1.007 192 I CA -0.456 60.897 61.300 0.089 0.000 1.142 192 I CB 1.631 39.705 38.000 0.124 0.000 1.289 192 I HN 0.174 nan 8.210 nan 0.000 0.453 193 K N 3.546 123.981 120.400 0.059 0.000 2.313 193 K HA 0.235 4.555 4.320 -0.000 0.000 0.197 193 K C 0.178 176.808 176.600 0.051 0.000 1.061 193 K CA 0.426 56.743 56.287 0.050 0.000 0.980 193 K CB 0.621 33.145 32.500 0.039 0.000 0.888 193 K HN 0.504 nan 8.250 nan 0.000 0.502 194 E N 1.075 121.309 120.200 0.057 0.000 2.336 194 E HA 0.120 4.469 4.350 -0.000 0.000 0.267 194 E C -1.151 175.489 176.600 0.066 0.000 0.906 194 E CA -0.475 55.962 56.400 0.061 0.000 0.781 194 E CB 1.969 31.710 29.700 0.069 0.000 1.261 194 E HN 0.073 nan 8.360 nan 0.000 0.436 195 E N 2.036 122.277 120.200 0.068 0.000 2.366 195 E HA 0.165 4.515 4.350 -0.000 0.000 0.266 195 E C -0.445 176.221 176.600 0.111 0.000 1.015 195 E CA -0.096 56.347 56.400 0.072 0.000 0.906 195 E CB 0.266 30.003 29.700 0.062 0.000 0.979 195 E HN 0.386 nan 8.360 nan 0.000 0.443 196 I N 1.588 122.219 120.570 0.102 0.000 3.023 196 I HA 0.426 4.595 4.170 -0.000 0.000 0.312 196 I C -0.007 176.234 176.117 0.206 0.000 1.056 196 I CA -0.567 60.803 61.300 0.116 0.000 1.033 196 I CB 1.308 39.333 38.000 0.041 0.000 1.233 196 I HN 0.557 nan 8.210 nan 0.000 0.462 197 F N 0.516 120.560 119.950 0.156 0.000 2.536 197 F HA 0.575 5.102 4.527 -0.000 0.000 0.278 197 F C 0.479 176.399 175.800 0.200 0.000 0.945 197 F CA -0.090 57.994 58.000 0.140 0.000 1.244 197 F CB -0.722 38.322 39.000 0.074 0.000 1.118 197 F HN 0.409 nan 8.300 nan 0.000 0.725 198 S N 0.439 116.099 115.700 -0.067 0.000 2.607 198 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 198 S C -1.273 173.440 174.600 0.188 0.000 1.086 198 S CA -0.492 57.745 58.200 0.061 0.000 0.995 198 S CB 2.038 65.281 63.200 0.072 0.000 1.084 198 S HN 0.351 nan 8.310 nan 0.000 0.507 199 F N -0.664 119.345 119.950 0.098 0.000 2.622 199 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 199 F C -0.744 175.133 175.800 0.129 0.000 1.135 199 F CA -1.043 57.043 58.000 0.144 0.000 1.015 199 F CB 1.208 40.370 39.000 0.270 0.000 1.275 199 F HN 0.384 nan 8.300 nan 0.000 0.457 200 M N 3.882 123.613 119.600 0.219 0.000 3.117 200 M HA 0.392 4.871 4.480 -0.000 0.000 0.292 200 M C -0.126 176.128 176.300 -0.077 0.000 1.357 200 M CA 0.119 55.461 55.300 0.071 0.000 1.463 200 M CB -0.266 32.419 32.600 0.141 0.000 1.105 200 M HN 1.002 nan 8.290 nan 0.000 0.553 201 G N 3.627 112.289 108.800 -0.229 0.000 2.338 201 G HA2 0.582 4.542 3.960 -0.000 0.000 0.298 201 G HA3 0.582 4.542 3.960 -0.000 0.000 0.298 201 G C -0.652 173.923 174.900 -0.541 0.000 1.140 201 G CA -0.522 44.022 45.100 -0.927 0.000 0.860 201 G HN 0.704 nan 8.290 nan 0.000 0.470 202 I N 2.564 122.833 120.570 -0.502 0.000 2.330 202 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 202 I C -0.099 175.822 176.117 -0.327 0.000 1.025 202 I CA -0.245 60.857 61.300 -0.331 0.000 1.197 202 I CB 1.249 39.063 38.000 -0.311 0.000 1.358 202 I HN 0.139 nan 8.210 nan 0.000 0.467 203 L N 6.581 127.652 121.223 -0.254 0.000 2.307 203 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 203 L C -1.032 175.729 176.870 -0.181 0.000 1.051 203 L CA -0.680 54.093 54.840 -0.112 0.000 0.804 203 L CB 0.633 42.680 42.059 -0.021 0.000 1.197 203 L HN 0.423 nan 8.230 nan 0.000 0.431 204 Y N 3.087 123.426 120.300 0.065 0.000 2.402 204 Y HA 0.358 4.908 4.550 -0.000 0.000 0.332 204 Y C -2.201 173.731 175.900 0.053 0.000 0.960 204 Y CA -2.498 55.650 58.100 0.080 0.000 1.228 204 Y CB 1.022 39.523 38.460 0.068 0.000 1.120 204 Y HN 0.388 nan 8.280 nan 0.000 0.491 205 P HA 0.231 nan 4.420 nan 0.000 0.277 205 P C 0.171 177.524 177.300 0.089 0.000 1.240 205 P CA -0.498 62.658 63.100 0.093 0.000 0.798 205 P CB 1.881 33.611 31.700 0.050 0.000 0.979 206 K N 0.944 121.382 120.400 0.062 0.000 2.102 206 K HA 0.204 4.524 4.320 -0.000 0.000 0.208 206 K C 0.335 176.957 176.600 0.036 0.000 1.027 206 K CA 0.566 56.882 56.287 0.047 0.000 0.958 206 K CB -0.103 32.418 32.500 0.035 0.000 0.819 206 K HN 0.316 nan 8.250 nan 0.000 0.453 207 L N 3.031 124.271 121.223 0.028 0.000 2.317 207 L HA 0.363 4.702 4.340 -0.000 0.000 0.281 207 L C -2.333 174.549 176.870 0.020 0.000 1.024 207 L CA -2.338 52.514 54.840 0.021 0.000 0.810 207 L CB 1.477 43.545 42.059 0.015 0.000 1.240 207 L HN 0.125 nan 8.230 nan 0.000 0.427 208 P HA 0.163 nan 4.420 nan 0.000 0.278 208 P C -0.646 176.661 177.300 0.011 0.000 1.238 208 P CA -0.315 62.793 63.100 0.014 0.000 0.794 208 P CB 1.019 32.725 31.700 0.011 0.000 0.955 209 K N -1.802 118.605 120.400 0.012 0.000 3.446 209 K HA -0.076 4.244 4.320 -0.000 0.000 0.312 209 K C -0.281 176.324 176.600 0.009 0.000 1.329 209 K CA 1.006 57.298 56.287 0.010 0.000 0.935 209 K CB -2.382 30.122 32.500 0.007 0.000 1.281 209 K HN 0.557 nan 8.250 nan 0.000 0.457 210 T N 2.155 116.716 114.554 0.011 0.000 2.807 210 T HA 0.343 4.693 4.350 -0.000 0.000 0.279 210 T C -2.635 172.072 174.700 0.013 0.000 0.993 210 T CA -1.527 60.578 62.100 0.008 0.000 0.970 210 T CB 1.818 70.691 68.868 0.008 0.000 0.950 210 T HN -0.119 nan 8.240 nan 0.000 0.441 211 P HA 0.274 nan 4.420 nan 0.000 0.261 211 P C -1.146 176.166 177.300 0.019 0.000 1.203 211 P CA -0.168 62.935 63.100 0.005 0.000 0.767 211 P CB 0.150 31.836 31.700 -0.023 0.000 0.785 212 A N 3.326 126.181 122.820 0.059 0.000 2.342 212 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 212 A C 0.281 177.950 177.584 0.142 0.000 1.125 212 A CA -0.096 51.986 52.037 0.075 0.000 0.785 212 A CB 1.398 20.439 19.000 0.069 0.000 1.221 212 A HN 0.769 nan 8.150 nan 0.000 0.463 213 G N -0.454 108.405 108.800 0.098 0.000 2.361 213 G HA2 0.542 4.502 3.960 -0.000 0.000 0.305 213 G HA3 0.542 4.502 3.960 -0.000 0.000 0.305 213 G C -0.618 174.295 174.900 0.022 0.000 1.367 213 G CA -0.115 45.066 45.100 0.135 0.000 0.951 213 G HN 2.035 nan 8.290 nan 0.000 0.615 214 V N -1.465 118.461 119.914 0.021 0.000 2.834 214 V HA 0.909 5.029 4.120 -0.000 0.000 0.301 214 V C 0.444 176.393 176.094 -0.242 0.000 1.066 214 V CA -0.313 61.869 62.300 -0.196 0.000 1.052 214 V CB 1.274 32.891 31.823 -0.344 0.000 1.021 214 V HN 1.289 nan 8.190 nan 0.000 0.480 215 R N 2.337 122.585 120.500 -0.420 0.000 2.803 215 R HA 0.720 5.059 4.340 -0.000 0.000 0.276 215 R C -1.837 174.085 176.300 -0.630 0.000 0.978 215 R CA -0.725 55.177 56.100 -0.329 0.000 0.939 215 R CB 1.797 31.985 30.300 -0.186 0.000 1.179 215 R HN 0.551 nan 8.270 nan 0.000 0.472 216 F N 2.096 121.851 119.950 -0.324 0.000 2.467 216 F HA 0.460 4.987 4.527 -0.001 0.000 0.336 216 F C -0.273 175.132 175.800 -0.658 0.000 1.123 216 F CA -0.868 56.827 58.000 -0.507 0.000 0.964 216 F CB 1.885 40.507 39.000 -0.629 0.000 1.136 216 F HN 0.160 nan 8.300 nan 0.000 0.447 217 L N 3.615 124.722 121.223 -0.194 0.000 2.317 217 L HA 0.418 4.757 4.340 -0.000 0.000 0.281 217 L C -0.354 176.627 176.870 0.184 0.000 1.024 217 L CA -1.048 53.762 54.840 -0.050 0.000 0.810 217 L CB 1.412 43.460 42.059 -0.019 0.000 1.240 217 L HN 0.592 nan 8.230 nan 0.000 0.427 218 D N 0.186 120.767 120.400 0.303 0.000 2.447 218 D HA 0.002 4.642 4.640 -0.000 0.000 0.265 218 D C 0.655 177.055 176.300 0.165 0.000 1.250 218 D CA -0.473 53.727 54.000 0.333 0.000 1.046 218 D CB 0.407 41.386 40.800 0.299 0.000 1.095 218 D HN 0.588 nan 8.370 nan 0.000 0.555 219 D N -0.517 119.954 120.400 0.119 0.000 2.263 219 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 219 D C 1.642 177.978 176.300 0.060 0.000 0.971 219 D CA 0.848 54.894 54.000 0.076 0.000 0.867 219 D CB -0.647 40.187 40.800 0.056 0.000 0.929 219 D HN 0.697 nan 8.370 nan 0.000 0.492 220 I N -4.771 115.838 120.570 0.064 0.000 3.928 220 I HA 0.486 4.655 4.170 -0.000 0.000 0.335 220 I C 1.220 177.364 176.117 0.046 0.000 1.325 220 I CA 0.079 61.408 61.300 0.049 0.000 1.107 220 I CB 0.147 38.173 38.000 0.043 0.000 1.014 220 I HN 0.020 nan 8.210 nan 0.000 0.400 221 G N 1.906 110.738 108.800 0.054 0.000 2.160 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 221 G C -0.446 174.477 174.900 0.038 0.000 1.022 221 G CA -0.214 44.910 45.100 0.039 0.000 0.741 221 G HN 0.499 nan 8.290 nan 0.000 0.508 222 N N 0.284 119.022 118.700 0.063 0.000 2.405 222 N HA 0.378 5.117 4.740 -0.000 0.000 0.299 222 N C -0.314 175.239 175.510 0.071 0.000 1.075 222 N CA -0.481 52.607 53.050 0.064 0.000 0.884 222 N CB 1.574 40.109 38.487 0.080 0.000 1.194 222 N HN 0.492 nan 8.380 nan 0.000 0.491 223 E N 1.485 121.704 120.200 0.032 0.000 2.289 223 E HA 0.034 4.384 4.350 -0.000 0.000 0.278 223 E C -0.087 176.550 176.600 0.062 0.000 1.032 223 E CA -0.146 56.240 56.400 -0.022 0.000 0.854 223 E CB 0.536 30.215 29.700 -0.036 0.000 1.046 223 E HN 0.623 nan 8.360 nan 0.000 0.409 224 Y N 1.837 122.189 120.300 0.087 0.000 2.609 224 Y HA 0.359 4.909 4.550 -0.001 0.000 0.281 224 Y C 0.748 176.699 175.900 0.084 0.000 1.132 224 Y CA -0.250 57.892 58.100 0.071 0.000 1.264 224 Y CB 0.331 38.823 38.460 0.055 0.000 1.325 224 Y HN 0.317 nan 8.280 nan 0.000 0.514 225 T N 0.488 115.057 114.554 0.025 0.000 2.903 225 T HA 0.812 5.162 4.350 -0.000 0.000 0.299 225 T C -1.825 172.995 174.700 0.200 0.000 1.093 225 T CA -0.223 61.974 62.100 0.163 0.000 1.002 225 T CB 1.513 70.528 68.868 0.246 0.000 1.127 225 T HN 0.680 nan 8.240 nan 0.000 0.488 226 A N 3.544 126.508 122.820 0.240 0.000 2.465 226 A HA 0.655 4.974 4.320 -0.000 0.000 0.292 226 A C -0.862 176.778 177.584 0.092 0.000 1.041 226 A CA -0.658 51.474 52.037 0.159 0.000 0.718 226 A CB 0.807 19.817 19.000 0.016 0.000 1.266 226 A HN 0.815 nan 8.150 nan 0.000 0.403 227 I N 2.896 123.497 120.570 0.051 0.000 2.317 227 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 227 I C -0.300 175.618 176.117 -0.332 0.000 1.119 227 I CA -0.515 60.622 61.300 -0.272 0.000 1.228 227 I CB 0.728 38.652 38.000 -0.128 0.000 1.476 227 I HN 0.307 nan 8.210 nan 0.000 0.514 228 V N 6.176 125.808 119.914 -0.469 0.000 2.435 228 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 228 V C -0.636 175.122 176.094 -0.561 0.000 1.030 228 V CA -0.325 61.775 62.300 -0.333 0.000 0.881 228 V CB 1.807 33.535 31.823 -0.160 0.000 0.983 228 V HN 0.354 nan 8.190 nan 0.000 0.445 229 F N 5.304 125.169 119.950 -0.142 0.000 2.508 229 F HA 0.561 5.088 4.527 -0.001 0.000 0.325 229 F C 0.294 176.039 175.800 -0.092 0.000 1.090 229 F CA -0.841 57.074 58.000 -0.142 0.000 0.945 229 F CB 1.881 40.806 39.000 -0.125 0.000 1.156 229 F HN 0.406 nan 8.300 nan 0.000 0.463 230 K N 0.814 121.257 120.400 0.072 0.000 2.478 230 K HA 0.428 4.748 4.320 -0.000 0.000 0.236 230 K C -0.669 175.956 176.600 0.041 0.000 1.021 230 K CA -0.605 55.706 56.287 0.039 0.000 1.010 230 K CB 0.760 33.262 32.500 0.003 0.000 1.331 230 K HN 0.664 nan 8.250 nan 0.000 0.470 231 T N -0.425 114.154 114.554 0.040 0.000 2.899 231 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 231 T C 0.666 175.372 174.700 0.009 0.000 1.004 231 T CA -0.515 61.596 62.100 0.019 0.000 1.043 231 T CB 1.482 70.350 68.868 0.000 0.000 1.013 231 T HN 0.425 nan 8.240 nan 0.000 0.518 232 E N 0.461 120.663 120.200 0.002 0.000 2.122 232 E HA 0.150 4.499 4.350 -0.000 0.000 0.190 232 E C 0.450 177.050 176.600 -0.000 0.000 0.977 232 E CA 1.011 57.412 56.400 0.001 0.000 0.820 232 E CB 0.044 29.744 29.700 -0.001 0.000 0.770 232 E HN 0.696 nan 8.360 nan 0.000 0.462 233 Q N -1.028 118.769 119.800 -0.005 0.000 2.416 233 Q HA 0.447 4.787 4.340 -0.000 0.000 0.279 233 Q C -1.090 174.908 176.000 -0.003 0.000 1.101 233 Q CA -0.812 54.989 55.803 -0.003 0.000 0.830 233 Q CB 2.574 31.308 28.738 -0.006 0.000 1.402 233 Q HN -0.124 nan 8.270 nan 0.000 0.445 234 V N 2.055 121.972 119.914 0.006 0.000 2.450 234 V HA 0.072 4.192 4.120 -0.000 0.000 0.281 234 V C -0.149 175.951 176.094 0.009 0.000 1.019 234 V CA -0.449 61.859 62.300 0.014 0.000 1.062 234 V CB -0.096 31.743 31.823 0.027 0.000 0.979 234 V HN 0.542 nan 8.190 nan 0.000 0.477 235 Q N 2.969 122.767 119.800 -0.003 0.000 2.261 235 Q HA 0.219 4.559 4.340 -0.000 0.000 0.252 235 Q C 0.591 176.606 176.000 0.024 0.000 0.915 235 Q CA -0.431 55.356 55.803 -0.025 0.000 0.915 235 Q CB 1.392 30.079 28.738 -0.085 0.000 1.204 235 Q HN 0.705 nan 8.270 nan 0.000 0.421 236 D N 1.178 121.605 120.400 0.045 0.000 2.123 236 D HA -0.116 4.523 4.640 -0.000 0.000 0.196 236 D C 0.239 176.696 176.300 0.262 0.000 0.992 236 D CA 1.747 55.848 54.000 0.168 0.000 0.833 236 D CB -0.042 40.885 40.800 0.211 0.000 0.954 236 D HN 0.603 nan 8.370 nan 0.000 0.455 237 Y N -2.398 117.891 120.300 -0.018 0.000 2.521 237 Y HA 0.504 5.054 4.550 -0.000 0.000 0.328 237 Y C -1.539 174.277 175.900 -0.139 0.000 1.151 237 Y CA -1.349 56.612 58.100 -0.231 0.000 1.054 237 Y CB 0.575 38.687 38.460 -0.580 0.000 1.338 237 Y HN -0.287 nan 8.280 nan 0.000 0.453 238 I N 4.377 124.879 120.570 -0.113 0.000 2.321 238 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 238 I C -0.838 175.239 176.117 -0.067 0.000 0.998 238 I CA -0.749 60.449 61.300 -0.171 0.000 1.227 238 I CB 1.712 39.547 38.000 -0.275 0.000 1.368 238 I HN 0.674 nan 8.210 nan 0.000 0.466 239 L N 8.721 129.946 121.223 0.005 0.000 2.283 239 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 239 L C -0.603 176.253 176.870 -0.023 0.000 1.033 239 L CA -0.663 54.209 54.840 0.053 0.000 0.848 239 L CB 0.533 42.725 42.059 0.222 0.000 1.226 239 L HN 0.531 nan 8.230 nan 0.000 0.429 240 I N 1.905 122.444 120.570 -0.051 0.000 2.378 240 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 240 I C -0.690 175.344 176.117 -0.138 0.000 0.992 240 I CA -0.342 60.931 61.300 -0.045 0.000 1.154 240 I CB 1.572 39.689 38.000 0.194 0.000 1.315 240 I HN 0.382 nan 8.210 nan 0.000 0.448 241 N N 3.514 122.047 118.700 -0.279 0.000 2.296 241 N HA 0.414 5.154 4.740 -0.000 0.000 0.294 241 N C 0.027 175.328 175.510 -0.348 0.000 1.033 241 N CA -0.542 52.358 53.050 -0.251 0.000 0.839 241 N CB 2.066 40.471 38.487 -0.138 0.000 1.395 241 N HN 0.704 nan 8.380 nan 0.000 0.479 242 T N 0.746 115.075 114.554 -0.374 0.000 3.100 242 T HA 0.005 4.355 4.350 -0.000 0.000 0.253 242 T C -0.002 174.660 174.700 -0.064 0.000 1.118 242 T CA 0.046 61.975 62.100 -0.286 0.000 1.058 242 T CB -0.390 68.086 68.868 -0.654 0.000 0.953 242 T HN 0.561 nan 8.240 nan 0.000 0.515 243 D N 1.962 122.344 120.400 -0.029 0.000 2.487 243 D HA 0.018 4.657 4.640 -0.000 0.000 0.243 243 D C 1.591 177.912 176.300 0.034 0.000 1.154 243 D CA 0.065 54.097 54.000 0.054 0.000 0.876 243 D CB 1.056 41.918 40.800 0.104 0.000 1.161 243 D HN 0.042 nan 8.370 nan 0.000 0.478 244 V N 2.683 122.615 119.914 0.029 0.000 2.343 244 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 244 V C 1.583 177.674 176.094 -0.005 0.000 1.051 244 V CA 1.489 63.797 62.300 0.014 0.000 1.036 244 V CB -0.557 31.257 31.823 -0.015 0.000 0.654 244 V HN 0.545 nan 8.190 nan 0.000 0.451 245 N N 1.989 120.658 118.700 -0.051 0.000 2.142 245 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 245 N C 0.646 176.205 175.510 0.080 0.000 1.023 245 N CA 1.837 54.869 53.050 -0.030 0.000 0.852 245 N CB -0.350 38.013 38.487 -0.207 0.000 0.998 245 N HN 0.940 nan 8.380 nan 0.000 0.424 246 D N -0.067 120.402 120.400 0.115 0.000 2.739 246 D HA 0.095 4.734 4.640 -0.000 0.000 0.335 246 D C -0.567 175.739 176.300 0.011 0.000 1.216 246 D CA -0.312 53.742 54.000 0.089 0.000 0.808 246 D CB -0.553 40.331 40.800 0.140 0.000 1.121 246 D HN -0.014 nan 8.370 nan 0.000 0.499 247 E N 0.382 120.568 120.200 -0.024 0.000 2.415 247 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 247 E C -0.628 175.833 176.600 -0.233 0.000 0.995 247 E CA 0.447 56.766 56.400 -0.136 0.000 0.915 247 E CB 0.698 30.376 29.700 -0.037 0.000 0.951 247 E HN 0.172 nan 8.360 nan 0.000 0.449 248 T N 4.162 118.460 114.554 -0.427 0.000 2.848 248 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 248 T C -1.421 172.939 174.700 -0.567 0.000 0.995 248 T CA -0.492 61.409 62.100 -0.332 0.000 0.970 248 T CB 0.394 69.182 68.868 -0.134 0.000 0.976 248 T HN 0.291 nan 8.240 nan 0.000 0.441 249 Y N 3.156 123.488 120.300 0.054 0.000 2.628 249 Y HA 0.338 4.887 4.550 -0.001 0.000 0.354 249 Y C 0.167 176.008 175.900 -0.099 0.000 1.061 249 Y CA -1.103 57.009 58.100 0.020 0.000 1.251 249 Y CB 0.810 39.412 38.460 0.237 0.000 1.098 249 Y HN 0.510 nan 8.280 nan 0.000 0.626 250 Q N 0.297 120.062 119.800 -0.059 0.000 2.321 250 Q HA 0.754 5.093 4.340 -0.000 0.000 0.270 250 Q C -0.391 175.468 176.000 -0.235 0.000 1.032 250 Q CA -1.229 54.475 55.803 -0.165 0.000 0.784 250 Q CB 2.470 31.088 28.738 -0.199 0.000 1.264 250 Q HN 0.661 nan 8.270 nan 0.000 0.448 251 G N 2.894 111.501 108.800 -0.322 0.000 2.350 251 G HA2 0.354 4.314 3.960 -0.000 0.000 0.306 251 G HA3 0.354 4.314 3.960 -0.000 0.000 0.306 251 G C -1.284 173.398 174.900 -0.363 0.000 1.094 251 G CA -0.520 44.395 45.100 -0.308 0.000 0.953 251 G HN 0.569 nan 8.290 nan 0.000 0.420 252 W N 1.655 122.613 121.300 -0.571 0.000 2.316 252 W HA 0.506 5.166 4.660 -0.000 0.000 0.311 252 W C 0.625 176.902 176.519 -0.403 0.000 1.217 252 W CA -0.469 56.526 57.345 -0.584 0.000 1.199 252 W CB 1.467 30.282 29.460 -1.075 0.000 1.202 252 W HN 0.267 nan 8.180 nan 0.000 0.528 253 K N 3.221 123.607 120.400 -0.024 0.000 2.579 253 K HA 0.491 4.811 4.320 -0.000 0.000 0.250 253 K C 0.667 177.310 176.600 0.071 0.000 0.952 253 K CA 0.288 56.582 56.287 0.011 0.000 0.857 253 K CB 0.840 33.323 32.500 -0.029 0.000 1.123 253 K HN 0.688 nan 8.250 nan 0.000 0.433 254 G N 2.253 111.122 108.800 0.114 0.000 2.574 254 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.301 254 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.301 254 G C 0.621 175.640 174.900 0.198 0.000 1.166 254 G CA 0.827 46.003 45.100 0.127 0.000 0.971 254 G HN 0.700 nan 8.290 nan 0.000 0.542 255 T N -1.742 112.919 114.554 0.178 0.000 3.054 255 T HA 0.485 4.835 4.350 -0.000 0.000 0.255 255 T C 0.732 175.574 174.700 0.236 0.000 1.035 255 T CA 1.272 63.520 62.100 0.246 0.000 0.941 255 T CB 0.277 69.235 68.868 0.150 0.000 1.026 255 T HN 0.873 nan 8.240 nan 0.000 0.533 256 T N 2.743 117.351 114.554 0.090 0.000 2.799 256 T HA 0.707 5.056 4.350 -0.000 0.000 0.286 256 T C -0.119 174.326 174.700 -0.425 0.000 0.973 256 T CA -0.659 61.370 62.100 -0.118 0.000 1.035 256 T CB 1.404 70.217 68.868 -0.092 0.000 0.932 256 T HN 0.428 nan 8.240 nan 0.000 0.469 257 A N 3.607 125.966 122.820 -0.769 0.000 2.260 257 A HA 0.726 5.045 4.320 -0.000 0.000 0.314 257 A C -0.624 176.578 177.584 -0.637 0.000 1.257 257 A CA -0.636 50.663 52.037 -1.231 0.000 0.871 257 A CB 0.248 18.280 19.000 -1.612 0.000 1.166 257 A HN 0.767 nan 8.150 nan 0.000 0.522 258 L N 2.341 123.242 121.223 -0.537 0.000 2.322 258 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 258 L C 0.093 176.821 176.870 -0.236 0.000 1.014 258 L CA -0.474 54.185 54.840 -0.300 0.000 0.815 258 L CB 1.791 43.715 42.059 -0.225 0.000 1.247 258 L HN 0.811 nan 8.230 nan 0.000 0.421 259 N N 3.569 122.192 118.700 -0.129 0.000 2.420 259 N HA 0.137 4.877 4.740 -0.000 0.000 0.262 259 N C 0.126 175.658 175.510 0.037 0.000 1.144 259 N CA 0.260 53.294 53.050 -0.028 0.000 0.952 259 N CB 0.576 39.075 38.487 0.019 0.000 1.081 259 N HN 0.620 nan 8.380 nan 0.000 0.480 260 L N 3.436 124.705 121.223 0.076 0.000 2.628 260 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 260 L C 1.204 178.265 176.870 0.318 0.000 1.137 260 L CA -0.217 54.700 54.840 0.129 0.000 0.909 260 L CB -0.384 41.583 42.059 -0.153 0.000 1.137 260 L HN 0.545 nan 8.230 nan 0.000 0.470 261 F N 3.010 123.068 119.950 0.180 0.000 2.095 261 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 261 F C -0.540 175.353 175.800 0.156 0.000 1.104 261 F CA 1.779 59.868 58.000 0.148 0.000 1.232 261 F CB -0.912 38.214 39.000 0.209 0.000 0.987 261 F HN 0.113 nan 8.300 nan 0.000 0.475 262 P HA -0.066 nan 4.420 nan 0.000 0.225 262 P C 1.965 179.325 177.300 0.099 0.000 1.156 262 P CA 0.949 64.171 63.100 0.204 0.000 0.787 262 P CB 0.041 31.866 31.700 0.208 0.000 0.802 263 V N 0.064 120.007 119.914 0.048 0.000 2.453 263 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 263 V C 1.582 177.596 176.094 -0.132 0.000 1.048 263 V CA 0.981 63.295 62.300 0.023 0.000 1.049 263 V CB -0.989 30.890 31.823 0.093 0.000 0.672 263 V HN 0.168 nan 8.190 nan 0.000 0.457 264 M N -0.252 119.112 119.600 -0.393 0.000 2.245 264 M HA 0.140 4.620 4.480 -0.000 0.000 0.312 264 M C 0.060 175.858 176.300 -0.836 0.000 1.070 264 M CA 0.561 55.322 55.300 -0.898 0.000 1.162 264 M CB -0.048 31.604 32.600 -1.580 0.000 1.448 264 M HN -0.013 nan 8.290 nan 0.000 0.446 265 D N 1.943 121.937 120.400 -0.676 0.000 2.393 265 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 265 D C -0.003 176.070 176.300 -0.378 0.000 1.192 265 D CA -0.045 53.728 54.000 -0.378 0.000 0.882 265 D CB 0.247 40.913 40.800 -0.223 0.000 1.038 265 D HN 0.675 nan 8.370 nan 0.000 0.499 266 F N 1.685 121.530 119.950 -0.175 0.000 2.293 266 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 266 F C 2.341 178.121 175.800 -0.034 0.000 1.086 266 F CA 0.447 58.385 58.000 -0.104 0.000 1.375 266 F CB 0.191 39.117 39.000 -0.124 0.000 1.045 266 F HN 0.324 nan 8.300 nan 0.000 0.516 267 E N 0.313 120.582 120.200 0.114 0.000 2.112 267 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 267 E C 2.278 178.906 176.600 0.047 0.000 0.979 267 E CA 0.656 57.096 56.400 0.068 0.000 0.814 267 E CB -0.284 29.443 29.700 0.045 0.000 0.762 267 E HN 0.436 nan 8.360 nan 0.000 0.460 268 R N -0.121 120.393 120.500 0.023 0.000 2.090 268 R HA -0.093 4.246 4.340 -0.000 0.000 0.228 268 R C 0.859 177.214 176.300 0.093 0.000 1.110 268 R CA 0.429 56.545 56.100 0.027 0.000 0.973 268 R CB -0.226 30.061 30.300 -0.022 0.000 0.869 268 R HN 0.071 nan 8.270 nan 0.000 0.440 269 Y N 2.892 123.147 120.300 -0.075 0.000 2.532 269 Y HA 0.045 4.594 4.550 -0.001 0.000 0.337 269 Y C 0.935 176.847 175.900 0.020 0.000 1.274 269 Y CA -0.691 57.382 58.100 -0.045 0.000 1.817 269 Y CB -0.264 38.097 38.460 -0.164 0.000 1.769 269 Y HN -0.114 nan 8.280 nan 0.000 0.447 270 R N 0.773 121.262 120.500 -0.018 0.000 2.062 270 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 270 R C 0.526 176.743 176.300 -0.140 0.000 1.128 270 R CA 1.030 57.103 56.100 -0.046 0.000 0.960 270 R CB -0.144 30.180 30.300 0.040 0.000 0.855 270 R HN 0.395 nan 8.270 nan 0.000 0.432 271 T N -1.144 113.322 114.554 -0.146 0.000 2.896 271 T HA 0.327 4.676 4.350 -0.000 0.000 0.297 271 T C 0.319 174.916 174.700 -0.171 0.000 1.108 271 T CA -0.692 61.317 62.100 -0.151 0.000 1.004 271 T CB 2.801 71.650 68.868 -0.032 0.000 1.159 271 T HN 0.068 nan 8.240 nan 0.000 0.499 272 R N 1.865 122.301 120.500 -0.106 0.000 2.112 272 R HA 0.237 4.577 4.340 -0.000 0.000 0.216 272 R C 0.628 177.010 176.300 0.138 0.000 1.080 272 R CA 0.427 56.560 56.100 0.056 0.000 0.996 272 R CB 0.099 30.443 30.300 0.073 0.000 0.902 272 R HN 0.489 nan 8.270 nan 0.000 0.449 273 I N 3.338 123.957 120.570 0.082 0.000 2.587 273 I HA 0.009 4.178 4.170 -0.000 0.000 0.284 273 I C 0.143 176.282 176.117 0.037 0.000 1.134 273 I CA -0.126 61.225 61.300 0.084 0.000 1.410 273 I CB 0.316 38.343 38.000 0.045 0.000 1.392 273 I HN 0.107 nan 8.210 nan 0.000 0.545 274 I N 6.472 127.054 120.570 0.019 0.000 2.342 274 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 274 I C 0.746 176.861 176.117 -0.003 0.000 1.010 274 I CA -0.471 60.806 61.300 -0.038 0.000 1.308 274 I CB 0.694 38.533 38.000 -0.267 0.000 1.400 274 I HN 0.465 nan 8.210 nan 0.000 0.488 275 E N 5.025 125.206 120.200 -0.032 0.000 2.239 275 E HA 0.357 4.706 4.350 -0.000 0.000 0.261 275 E C -0.286 176.357 176.600 0.071 0.000 1.016 275 E CA -0.980 55.361 56.400 -0.099 0.000 0.882 275 E CB 1.134 30.593 29.700 -0.400 0.000 1.190 275 E HN 0.286 nan 8.360 nan 0.000 0.415 276 K N 0.584 121.009 120.400 0.041 0.000 2.472 276 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 276 K C 0.464 177.138 176.600 0.124 0.000 1.028 276 K CA 0.525 56.858 56.287 0.077 0.000 1.045 276 K CB 0.228 32.755 32.500 0.046 0.000 0.902 276 K HN 0.708 nan 8.250 nan 0.000 0.478 277 G N 1.927 110.809 108.800 0.137 0.000 2.530 277 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.081 277 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.081 277 G C -1.757 173.219 174.900 0.126 0.000 1.062 277 G CA -0.505 44.681 45.100 0.142 0.000 1.108 277 G HN 0.624 nan 8.290 nan 0.000 0.466 278 Q N -1.039 118.835 119.800 0.123 0.000 2.456 278 Q HA 0.775 5.115 4.340 -0.000 0.000 0.284 278 Q C -0.971 175.038 176.000 0.016 0.000 1.061 278 Q CA -0.954 54.900 55.803 0.085 0.000 0.799 278 Q CB 2.352 31.130 28.738 0.068 0.000 1.445 278 Q HN 0.758 nan 8.270 nan 0.000 0.411 279 M N 1.586 121.150 119.600 -0.061 0.000 2.268 279 M HA 0.433 4.913 4.480 -0.000 0.000 0.344 279 M C -1.348 174.761 176.300 -0.319 0.000 1.106 279 M CA -0.260 54.806 55.300 -0.389 0.000 1.010 279 M CB 1.788 34.002 32.600 -0.644 0.000 1.649 279 M HN 0.801 nan 8.290 nan 0.000 0.443 280 E N 4.638 124.603 120.200 -0.392 0.000 2.195 280 E HA 0.466 4.815 4.350 -0.000 0.000 0.271 280 E C -1.458 174.952 176.600 -0.315 0.000 0.923 280 E CA -0.735 55.516 56.400 -0.248 0.000 0.790 280 E CB 2.209 31.814 29.700 -0.157 0.000 1.155 280 E HN 0.680 nan 8.360 nan 0.000 0.402 281 L N 4.162 125.255 121.223 -0.217 0.000 2.257 281 L HA 0.442 4.781 4.340 -0.000 0.000 0.290 281 L C -0.263 176.553 176.870 -0.091 0.000 1.044 281 L CA -0.490 54.244 54.840 -0.177 0.000 0.810 281 L CB 0.255 42.240 42.059 -0.122 0.000 1.193 281 L HN 0.351 nan 8.230 nan 0.000 0.425 282 I N 3.396 123.920 120.570 -0.077 0.000 2.315 282 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 282 I C 0.532 176.643 176.117 -0.010 0.000 1.006 282 I CA -0.478 60.796 61.300 -0.042 0.000 1.265 282 I CB 0.885 38.857 38.000 -0.047 0.000 1.387 282 I HN 0.703 nan 8.210 nan 0.000 0.475 283 N N 5.371 124.070 118.700 -0.002 0.000 2.714 283 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 283 N C -1.646 173.883 175.510 0.031 0.000 1.024 283 N CA 0.754 53.812 53.050 0.014 0.000 0.726 283 N CB -0.708 37.789 38.487 0.016 0.000 0.908 283 N HN 0.557 nan 8.380 nan 0.000 0.542 284 L N -0.196 121.046 121.223 0.031 0.000 2.381 284 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 284 L C 1.331 178.236 176.870 0.059 0.000 0.997 284 L CA -0.284 54.592 54.840 0.061 0.000 0.818 284 L CB 1.858 43.955 42.059 0.063 0.000 1.310 284 L HN 0.259 nan 8.230 nan 0.000 0.416 285 S N 0.573 116.322 115.700 0.082 0.000 2.483 285 S HA 0.163 4.633 4.470 -0.000 0.000 0.221 285 S C 0.358 174.973 174.600 0.026 0.000 1.030 285 S CA 0.055 58.281 58.200 0.042 0.000 0.925 285 S CB 0.430 63.651 63.200 0.034 0.000 0.795 285 S HN 0.630 nan 8.310 nan 0.000 0.511 286 K N -0.081 120.377 120.400 0.096 0.000 2.568 286 K HA 0.659 4.979 4.320 -0.000 0.000 0.273 286 K C -2.287 174.520 176.600 0.345 0.000 0.951 286 K CA -0.484 55.863 56.287 0.101 0.000 0.854 286 K CB 2.026 34.398 32.500 -0.214 0.000 1.424 286 K HN 0.238 nan 8.250 nan 0.000 0.427 287 A N 2.570 125.621 122.820 0.385 0.000 2.517 287 A HA 0.498 4.818 4.320 -0.000 0.000 0.297 287 A C -1.748 176.136 177.584 0.499 0.000 1.050 287 A CA -0.687 51.587 52.037 0.395 0.000 0.694 287 A CB 1.529 20.658 19.000 0.215 0.000 1.277 287 A HN 0.693 nan 8.150 nan 0.000 0.400 288 E N 1.205 121.590 120.200 0.308 0.000 2.185 288 E HA 0.557 4.907 4.350 -0.000 0.000 0.261 288 E C -1.790 174.853 176.600 0.071 0.000 0.879 288 E CA -0.090 56.479 56.400 0.283 0.000 0.756 288 E CB 1.882 31.696 29.700 0.189 0.000 1.152 288 E HN 0.508 nan 8.360 nan 0.000 0.416 289 F N 1.900 121.975 119.950 0.209 0.000 2.532 289 F HA 0.432 4.959 4.527 -0.000 0.000 0.321 289 F C 0.231 176.084 175.800 0.088 0.000 1.089 289 F CA -0.935 57.152 58.000 0.146 0.000 0.926 289 F CB 1.636 40.712 39.000 0.126 0.000 1.168 289 F HN -0.018 nan 8.300 nan 0.000 0.459 290 K N 4.278 124.780 120.400 0.170 0.000 2.559 290 K HA 0.439 4.758 4.320 -0.000 0.000 0.249 290 K C -1.308 175.244 176.600 -0.081 0.000 0.958 290 K CA -0.512 55.710 56.287 -0.108 0.000 0.901 290 K CB 2.246 34.572 32.500 -0.290 0.000 1.124 290 K HN 0.473 nan 8.250 nan 0.000 0.437 291 I N 3.653 124.174 120.570 -0.082 0.000 2.353 291 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 291 I C 0.214 176.288 176.117 -0.071 0.000 0.992 291 I CA -0.206 61.097 61.300 0.005 0.000 1.268 291 I CB 0.900 38.935 38.000 0.058 0.000 1.387 291 I HN 0.288 nan 8.210 nan 0.000 0.478 292 K N 7.003 127.382 120.400 -0.035 0.000 2.425 292 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 292 K C -0.618 175.797 176.600 -0.308 0.000 0.978 292 K CA -0.837 55.439 56.287 -0.018 0.000 0.883 292 K CB 1.798 34.474 32.500 0.293 0.000 1.110 292 K HN 0.455 nan 8.250 nan 0.000 0.436 293 R N 2.733 123.241 120.500 0.013 0.000 2.437 293 R HA 0.225 4.565 4.340 -0.000 0.000 0.310 293 R C -0.860 175.688 176.300 0.414 0.000 0.955 293 R CA -0.662 55.524 56.100 0.143 0.000 0.851 293 R CB 1.617 31.997 30.300 0.133 0.000 1.161 293 R HN 0.609 nan 8.270 nan 0.000 0.446 294 K N 2.009 122.782 120.400 0.622 0.000 2.202 294 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 294 K C -1.253 175.551 176.600 0.340 0.000 1.010 294 K CA -0.137 56.484 56.287 0.557 0.000 0.940 294 K CB 1.263 34.020 32.500 0.429 0.000 0.983 294 K HN 0.664 nan 8.250 nan 0.000 0.475 295 A N 3.308 126.321 122.820 0.321 0.000 2.414 295 A HA 0.207 4.527 4.320 -0.000 0.000 0.286 295 A C -0.071 177.683 177.584 0.282 0.000 1.073 295 A CA -0.734 51.455 52.037 0.253 0.000 0.727 295 A CB 0.907 20.032 19.000 0.208 0.000 1.215 295 A HN 0.896 nan 8.150 nan 0.000 0.430 296 D N 0.944 121.484 120.400 0.233 0.000 2.084 296 D HA -0.067 4.573 4.640 -0.000 0.000 0.194 296 D C -0.208 176.311 176.300 0.366 0.000 0.990 296 D CA 2.073 56.213 54.000 0.233 0.000 0.826 296 D CB 0.192 41.097 40.800 0.174 0.000 0.971 296 D HN 0.476 nan 8.370 nan 0.000 0.453 297 F N 0.686 120.768 119.950 0.219 0.000 2.518 297 F HA 0.407 4.934 4.527 -0.000 0.000 0.323 297 F C -0.625 175.247 175.800 0.120 0.000 1.129 297 F CA -0.559 57.585 58.000 0.241 0.000 0.920 297 F CB 1.490 40.580 39.000 0.149 0.000 1.160 297 F HN -0.381 nan 8.300 nan 0.000 0.440 298 V N 0.000 119.569 119.914 -0.575 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.820 62.300 -0.800 0.000 1.235 298 V CB 0.000 31.285 31.823 -0.897 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556