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 2x53_1_W DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.838 174.900 -0.104 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 2 V N 2.829 122.689 119.914 -0.089 0.000 3.083 2 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 2 V C 0.928 176.943 176.094 -0.132 0.000 1.077 2 V CA -0.816 61.431 62.300 -0.088 0.000 1.073 2 V CB 1.371 33.163 31.823 -0.052 0.000 1.081 2 V HN 0.587 nan 8.190 nan 0.000 0.474 3 R N 2.413 122.828 120.500 -0.141 0.000 2.537 3 R HA 0.159 4.498 4.340 -0.000 0.000 0.280 3 R C -0.855 175.315 176.300 -0.218 0.000 1.058 3 R CA 0.032 56.010 56.100 -0.204 0.000 1.057 3 R CB 0.549 30.747 30.300 -0.170 0.000 0.973 3 R HN 0.761 nan 8.270 nan 0.000 0.438 4 Q N 3.761 123.422 119.800 -0.232 0.000 2.340 4 Q HA 0.283 4.623 4.340 -0.000 0.000 0.268 4 Q C -1.287 174.650 176.000 -0.105 0.000 1.031 4 Q CA -0.647 55.065 55.803 -0.152 0.000 0.804 4 Q CB 2.023 30.707 28.738 -0.091 0.000 1.286 4 Q HN 0.489 nan 8.270 nan 0.000 0.448 5 Y N 1.207 121.509 120.300 0.004 0.000 2.447 5 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 5 Y C -0.120 175.734 175.900 -0.077 0.000 0.976 5 Y CA -0.811 57.284 58.100 -0.009 0.000 1.280 5 Y CB 1.192 39.622 38.460 -0.050 0.000 1.104 5 Y HN 0.281 nan 8.280 nan 0.000 0.486 6 K N 3.139 123.630 120.400 0.152 0.000 2.098 6 K HA 0.595 4.915 4.320 -0.000 0.000 0.258 6 K C -0.902 175.683 176.600 -0.025 0.000 0.973 6 K CA -0.448 55.838 56.287 -0.002 0.000 0.898 6 K CB 1.371 33.853 32.500 -0.031 0.000 1.057 6 K HN 0.419 nan 8.250 nan 0.000 0.447 7 I N 3.734 124.229 120.570 -0.126 0.000 2.420 7 I HA 0.168 4.337 4.170 -0.000 0.000 0.282 7 I C -0.582 175.506 176.117 -0.049 0.000 1.019 7 I CA -0.437 60.841 61.300 -0.037 0.000 1.130 7 I CB 0.827 38.804 38.000 -0.038 0.000 1.262 7 I HN 0.578 nan 8.210 nan 0.000 0.454 8 H N 4.462 123.591 119.070 0.098 0.000 2.473 8 H HA 0.239 4.795 4.556 -0.000 0.000 0.327 8 H C 1.062 176.402 175.328 0.019 0.000 1.105 8 H CA -0.142 55.947 56.048 0.069 0.000 1.280 8 H CB 1.891 31.670 29.762 0.028 0.000 1.450 8 H HN 0.572 nan 8.280 nan 0.000 0.492 9 T N 0.082 114.708 114.554 0.120 0.000 2.698 9 T HA -0.155 4.195 4.350 -0.000 0.000 0.260 9 T C 0.878 175.526 174.700 -0.087 0.000 1.044 9 T CA 0.709 62.821 62.100 0.020 0.000 1.149 9 T CB 0.023 68.922 68.868 0.052 0.000 0.864 9 T HN 0.414 nan 8.240 nan 0.000 0.419 10 N N 0.645 119.310 118.700 -0.059 0.000 2.690 10 N HA 0.342 5.082 4.740 -0.000 0.000 0.255 10 N C -1.128 174.316 175.510 -0.111 0.000 1.195 10 N CA -0.431 52.541 53.050 -0.131 0.000 0.790 10 N CB 0.270 38.691 38.487 -0.110 0.000 1.216 10 N HN 0.416 nan 8.380 nan 0.000 0.528 11 L N 2.144 123.268 121.223 -0.165 0.000 2.483 11 L HA 0.113 4.453 4.340 -0.000 0.000 0.276 11 L C 0.310 176.983 176.870 -0.328 0.000 1.213 11 L CA 1.011 55.658 54.840 -0.322 0.000 0.843 11 L CB 0.397 42.145 42.059 -0.519 0.000 1.107 11 L HN 0.883 nan 8.230 nan 0.000 0.487 12 D N 0.051 120.240 120.400 -0.351 0.000 3.006 12 D HA -0.130 4.509 4.640 -0.000 0.000 0.205 12 D C -0.193 176.064 176.300 -0.071 0.000 1.075 12 D CA 1.073 54.968 54.000 -0.175 0.000 1.000 12 D CB -1.687 39.045 40.800 -0.113 0.000 1.097 12 D HN 0.754 nan 8.370 nan 0.000 0.426 13 G N -1.633 107.118 108.800 -0.081 0.000 2.453 13 G HA2 0.519 4.479 3.960 -0.000 0.000 0.323 13 G HA3 0.519 4.479 3.960 -0.000 0.000 0.323 13 G C 1.099 175.979 174.900 -0.032 0.000 1.198 13 G CA -0.007 45.065 45.100 -0.047 0.000 0.959 13 G HN 0.428 nan 8.290 nan 0.000 0.482 14 T N -1.560 112.978 114.554 -0.027 0.000 2.833 14 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 14 T C 1.170 175.864 174.700 -0.010 0.000 1.054 14 T CA 1.711 63.797 62.100 -0.023 0.000 1.135 14 T CB -0.260 68.589 68.868 -0.032 0.000 0.869 14 T HN 0.549 nan 8.240 nan 0.000 0.466 15 D N 0.739 121.136 120.400 -0.005 0.000 2.690 15 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 15 D C -0.313 175.989 176.300 0.002 0.000 1.218 15 D CA -0.615 53.386 54.000 0.002 0.000 0.829 15 D CB -0.316 40.489 40.800 0.008 0.000 1.009 15 D HN 0.199 nan 8.370 nan 0.000 0.482 16 D N 1.114 121.517 120.400 0.005 0.000 2.302 16 D HA 0.237 4.877 4.640 -0.000 0.000 0.248 16 D C -0.662 175.657 176.300 0.032 0.000 1.094 16 D CA -0.270 53.746 54.000 0.027 0.000 0.897 16 D CB 0.919 41.746 40.800 0.045 0.000 1.200 16 D HN 0.116 nan 8.370 nan 0.000 0.429 17 K N 2.668 123.098 120.400 0.049 0.000 2.507 17 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 17 K C -1.652 174.958 176.600 0.017 0.000 0.943 17 K CA -0.821 55.475 56.287 0.014 0.000 0.808 17 K CB 1.329 33.861 32.500 0.052 0.000 1.142 17 K HN 0.197 nan 8.250 nan 0.000 0.426 18 V N 3.854 123.703 119.914 -0.108 0.000 2.435 18 V HA 0.457 4.577 4.120 -0.000 0.000 0.290 18 V C -1.058 174.895 176.094 -0.236 0.000 1.030 18 V CA -0.768 61.422 62.300 -0.182 0.000 0.881 18 V CB 0.952 32.640 31.823 -0.224 0.000 0.983 18 V HN 0.703 nan 8.190 nan 0.000 0.445 19 W N 2.006 123.194 121.300 -0.186 0.000 2.417 19 W HA 0.455 5.115 4.660 -0.000 0.000 0.315 19 W C -0.070 176.310 176.519 -0.232 0.000 1.045 19 W CA -0.467 56.783 57.345 -0.158 0.000 1.221 19 W CB 1.256 30.681 29.460 -0.058 0.000 1.309 19 W HN 0.458 nan 8.180 nan 0.000 0.453 20 D N 2.900 123.277 120.400 -0.038 0.000 2.411 20 D HA 0.091 4.731 4.640 -0.000 0.000 0.225 20 D C 0.919 177.137 176.300 -0.136 0.000 1.156 20 D CA 0.023 53.969 54.000 -0.090 0.000 0.874 20 D CB 1.458 42.200 40.800 -0.096 0.000 1.034 20 D HN 0.326 nan 8.370 nan 0.000 0.502 21 V N 1.549 121.333 119.914 -0.217 0.000 3.623 21 V HA 0.075 4.194 4.120 -0.000 0.000 0.271 21 V C 1.368 177.334 176.094 -0.213 0.000 1.248 21 V CA 0.504 62.591 62.300 -0.354 0.000 1.156 21 V CB -0.058 31.247 31.823 -0.863 0.000 0.870 21 V HN 0.357 nan 8.190 nan 0.000 0.453 22 T N 0.465 114.944 114.554 -0.125 0.000 3.034 22 T HA 0.173 4.523 4.350 -0.000 0.000 0.248 22 T C 1.571 176.198 174.700 -0.122 0.000 1.040 22 T CA 0.844 62.880 62.100 -0.106 0.000 1.107 22 T CB -0.021 68.815 68.868 -0.054 0.000 0.932 22 T HN 0.500 nan 8.240 nan 0.000 0.474 23 N N 0.445 119.074 118.700 -0.119 0.000 2.503 23 N HA 0.190 4.930 4.740 -0.000 0.000 0.210 23 N C 1.263 176.687 175.510 -0.142 0.000 1.077 23 N CA 0.203 53.177 53.050 -0.126 0.000 0.855 23 N CB 0.126 38.554 38.487 -0.097 0.000 1.323 23 N HN 0.332 nan 8.380 nan 0.000 0.452 24 G N 1.484 110.214 108.800 -0.117 0.000 2.583 24 G HA2 0.007 3.967 3.960 -0.000 0.000 0.275 24 G HA3 0.007 3.967 3.960 -0.000 0.000 0.275 24 G C 1.024 175.899 174.900 -0.041 0.000 1.342 24 G CA -0.142 44.907 45.100 -0.086 0.000 1.030 24 G HN -0.040 nan 8.290 nan 0.000 0.520 25 K N -1.374 119.048 120.400 0.035 0.000 2.097 25 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 25 K C 0.883 177.631 176.600 0.246 0.000 1.050 25 K CA 0.452 56.835 56.287 0.159 0.000 0.938 25 K CB -0.311 32.270 32.500 0.135 0.000 0.718 25 K HN 0.119 nan 8.250 nan 0.000 0.442 26 V N 2.945 122.918 119.914 0.098 0.000 2.348 26 V HA 0.148 4.268 4.120 -0.000 0.000 0.270 26 V C -0.201 175.788 176.094 -0.174 0.000 1.037 26 V CA -0.405 61.836 62.300 -0.100 0.000 0.872 26 V CB 0.838 32.389 31.823 -0.453 0.000 1.002 26 V HN 0.157 nan 8.190 nan 0.000 0.464 27 R N 4.745 125.250 120.500 0.007 0.000 2.637 27 R HA 0.543 4.883 4.340 -0.000 0.000 0.291 27 R C -1.343 174.960 176.300 0.004 0.000 0.963 27 R CA -0.691 55.361 56.100 -0.079 0.000 0.901 27 R CB 2.024 32.316 30.300 -0.013 0.000 1.160 27 R HN 0.428 nan 8.270 nan 0.000 0.457 28 F N 2.443 122.192 119.950 -0.335 0.000 2.408 28 F HA 0.420 4.947 4.527 -0.000 0.000 0.344 28 F C -0.214 175.479 175.800 -0.178 0.000 1.112 28 F CA -0.967 56.896 58.000 -0.228 0.000 1.096 28 F CB 0.722 39.378 39.000 -0.574 0.000 1.129 28 F HN 0.360 nan 8.300 nan 0.000 0.486 29 Y N -0.341 120.228 120.300 0.449 0.000 2.581 29 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 29 Y C -0.227 175.870 175.900 0.328 0.000 1.036 29 Y CA -1.517 56.804 58.100 0.369 0.000 1.042 29 Y CB 1.359 39.976 38.460 0.261 0.000 1.289 29 Y HN 0.511 nan 8.280 nan 0.000 0.471 30 Q N 1.457 121.517 119.800 0.434 0.000 2.434 30 Q HA -0.176 4.164 4.340 -0.000 0.000 0.366 30 Q C -2.542 173.503 176.000 0.075 0.000 1.398 30 Q CA -0.238 55.701 55.803 0.227 0.000 1.074 30 Q CB -0.957 27.873 28.738 0.154 0.000 1.236 30 Q HN 0.219 nan 8.270 nan 0.000 0.329 31 P HA -0.077 nan 4.420 nan 0.000 0.268 31 P C 0.723 177.882 177.300 -0.236 0.000 1.204 31 P CA 0.516 63.356 63.100 -0.433 0.000 0.768 31 P CB 1.356 32.866 31.700 -0.317 0.000 0.842 32 S N 2.834 118.357 115.700 -0.294 0.000 2.354 32 S HA -0.150 4.320 4.470 -0.000 0.000 0.219 32 S C 0.789 175.344 174.600 -0.076 0.000 1.035 32 S CA 1.030 59.144 58.200 -0.143 0.000 1.037 32 S CB -0.612 62.504 63.200 -0.140 0.000 0.956 32 S HN 0.594 nan 8.310 nan 0.000 0.428 33 N N -0.558 118.094 118.700 -0.080 0.000 2.369 33 N HA 0.461 5.201 4.740 -0.000 0.000 0.287 33 N C -0.629 174.903 175.510 0.038 0.000 1.067 33 N CA -0.451 52.603 53.050 0.007 0.000 0.888 33 N CB 1.668 40.169 38.487 0.024 0.000 1.616 33 N HN 0.242 nan 8.380 nan 0.000 0.482 34 L N 1.096 122.400 121.223 0.135 0.000 2.766 34 L HA 0.471 4.811 4.340 -0.000 0.000 0.242 34 L C 1.547 178.622 176.870 0.341 0.000 1.136 34 L CA -0.156 54.835 54.840 0.252 0.000 0.933 34 L CB 0.251 42.469 42.059 0.266 0.000 1.241 34 L HN 0.559 nan 8.230 nan 0.000 0.522 35 G N 0.842 109.843 108.800 0.335 0.000 2.580 35 G HA2 0.483 4.443 3.960 -0.000 0.000 0.225 35 G HA3 0.483 4.443 3.960 -0.000 0.000 0.225 35 G C -0.564 174.546 174.900 0.350 0.000 1.521 35 G CA -0.068 45.330 45.100 0.496 0.000 1.068 35 G HN 0.031 nan 8.290 nan 0.000 0.564 36 L N -3.755 117.620 121.223 0.254 0.000 2.540 36 L HA 0.676 5.015 4.340 -0.000 0.000 0.256 36 L C -0.980 175.936 176.870 0.077 0.000 1.001 36 L CA -1.091 53.838 54.840 0.149 0.000 0.843 36 L CB 1.680 43.843 42.059 0.172 0.000 1.436 36 L HN 0.485 nan 8.230 nan 0.000 0.410 37 Q N 0.156 119.985 119.800 0.047 0.000 2.345 37 Q HA 0.844 5.184 4.340 -0.000 0.000 0.268 37 Q C -0.974 175.038 176.000 0.020 0.000 1.054 37 Q CA -0.747 55.071 55.803 0.026 0.000 0.835 37 Q CB 2.357 31.107 28.738 0.019 0.000 1.339 37 Q HN 0.740 nan 8.270 nan 0.000 0.447 38 S N 0.587 116.295 115.700 0.013 0.000 2.547 38 S HA 0.499 4.969 4.470 -0.000 0.000 0.281 38 S C -1.346 173.261 174.600 0.011 0.000 1.118 38 S CA -0.543 57.664 58.200 0.012 0.000 0.947 38 S CB 1.734 64.940 63.200 0.010 0.000 1.053 38 S HN 0.532 nan 8.310 nan 0.000 0.482 39 T N 3.654 118.215 114.554 0.012 0.000 2.874 39 T HA 0.372 4.722 4.350 -0.000 0.000 0.321 39 T C 0.598 175.309 174.700 0.018 0.000 1.075 39 T CA -0.644 61.464 62.100 0.014 0.000 0.966 39 T CB -0.260 68.616 68.868 0.013 0.000 1.001 39 T HN 0.677 nan 8.240 nan 0.000 0.476 40 N N 4.216 122.929 118.700 0.021 0.000 2.467 40 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 40 N C -0.012 175.522 175.510 0.040 0.000 1.106 40 N CA 0.012 53.077 53.050 0.026 0.000 0.892 40 N CB -0.006 38.493 38.487 0.020 0.000 0.969 40 N HN 0.682 nan 8.380 nan 0.000 0.454 41 N N 0.908 119.636 118.700 0.046 0.000 2.725 41 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 41 N C -0.711 174.864 175.510 0.109 0.000 1.031 41 N CA 0.561 53.652 53.050 0.068 0.000 0.720 41 N CB -1.809 36.713 38.487 0.058 0.000 0.930 41 N HN 0.406 nan 8.380 nan 0.000 0.543 42 I N 1.053 121.678 120.570 0.093 0.000 2.363 42 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 42 I C 0.910 177.115 176.117 0.146 0.000 1.075 42 I CA -0.409 60.946 61.300 0.092 0.000 1.333 42 I CB 0.286 38.305 38.000 0.031 0.000 1.415 42 I HN 0.178 nan 8.210 nan 0.000 0.502 43 W N 7.866 129.165 121.300 -0.002 0.000 2.520 43 W HA 0.541 5.201 4.660 -0.000 0.000 0.323 43 W C -1.619 174.899 176.519 -0.001 0.000 1.062 43 W CA -0.869 56.475 57.345 -0.001 0.000 1.215 43 W CB 0.980 30.440 29.460 -0.001 0.000 1.340 43 W HN 0.491 nan 8.180 nan 0.000 0.516 44 Q N 3.236 122.746 119.800 -0.483 0.000 2.333 44 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 44 Q C -0.800 174.674 176.000 -0.876 0.000 1.012 44 Q CA -0.566 54.836 55.803 -0.668 0.000 0.824 44 Q CB 2.516 31.082 28.738 -0.287 0.000 1.290 44 Q HN 0.429 nan 8.270 nan 0.000 0.449 45 S N 2.403 117.546 115.700 -0.928 0.000 2.456 45 S HA 0.226 4.696 4.470 -0.000 0.000 0.316 45 S C -0.050 174.387 174.600 -0.272 0.000 1.089 45 S CA -0.363 57.486 58.200 -0.585 0.000 1.101 45 S CB 0.210 63.100 63.200 -0.518 0.000 0.995 45 S HN 0.827 nan 8.310 nan 0.000 0.468 46 N N 3.531 122.143 118.700 -0.147 0.000 2.707 46 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 46 N C 0.897 176.350 175.510 -0.095 0.000 0.998 46 N CA 1.720 54.718 53.050 -0.087 0.000 0.751 46 N CB -1.159 37.296 38.487 -0.053 0.000 0.920 46 N HN 1.299 nan 8.380 nan 0.000 0.539 47 G N -1.613 107.120 108.800 -0.113 0.000 2.304 47 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 47 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 47 G C 0.288 175.117 174.900 -0.119 0.000 1.014 47 G CA 0.410 45.451 45.100 -0.098 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.048 122.529 120.570 -0.149 0.000 2.474 48 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 48 I C 1.101 177.081 176.117 -0.228 0.000 1.048 48 I CA 0.243 61.451 61.300 -0.154 0.000 1.383 48 I CB 1.417 39.337 38.000 -0.133 0.000 1.412 48 I HN 0.195 nan 8.210 nan 0.000 0.531 49 G N 5.463 114.155 108.800 -0.180 0.000 2.335 49 G HA2 0.590 4.550 3.960 -0.000 0.000 0.316 49 G HA3 0.590 4.550 3.960 -0.000 0.000 0.316 49 G C -0.853 173.946 174.900 -0.170 0.000 1.129 49 G CA -0.373 44.608 45.100 -0.198 0.000 0.899 49 G HN 0.383 nan 8.290 nan 0.000 0.448 50 V N 4.043 123.824 119.914 -0.222 0.000 2.459 50 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 50 V C 0.143 176.245 176.094 0.014 0.000 1.029 50 V CA -0.729 61.518 62.300 -0.088 0.000 0.874 50 V CB 1.698 33.485 31.823 -0.059 0.000 0.985 50 V HN 0.825 nan 8.190 nan 0.000 0.438 51 M N 3.761 123.387 119.600 0.044 0.000 2.205 51 M HA 0.600 5.079 4.480 -0.000 0.000 0.344 51 M C 0.758 177.106 176.300 0.081 0.000 1.085 51 M CA -0.211 55.125 55.300 0.060 0.000 1.001 51 M CB 1.499 34.116 32.600 0.029 0.000 1.626 51 M HN 0.806 nan 8.290 nan 0.000 0.442 52 G N 2.271 111.126 108.800 0.091 0.000 3.022 52 G HA2 0.296 4.256 3.960 -0.000 0.000 0.157 52 G HA3 0.296 4.256 3.960 -0.000 0.000 0.157 52 G C -0.490 174.439 174.900 0.047 0.000 1.691 52 G CA 0.103 45.248 45.100 0.075 0.000 1.079 52 G HN 0.702 nan 8.290 nan 0.000 0.549 53 T N -1.172 113.404 114.554 0.037 0.000 2.807 53 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 53 T C -0.104 174.609 174.700 0.023 0.000 0.993 53 T CA -0.825 61.290 62.100 0.026 0.000 0.970 53 T CB 1.732 70.612 68.868 0.020 0.000 0.950 53 T HN 0.678 nan 8.240 nan 0.000 0.441 54 R N 1.823 122.335 120.500 0.020 0.000 2.248 54 R HA 0.373 4.713 4.340 -0.000 0.000 0.328 54 R C -0.946 175.362 176.300 0.013 0.000 1.067 54 R CA -0.517 55.593 56.100 0.017 0.000 0.924 54 R CB -0.023 30.286 30.300 0.015 0.000 1.013 54 R HN 0.626 nan 8.270 nan 0.000 0.454 55 S N 5.000 120.707 115.700 0.012 0.000 2.415 55 S HA 0.265 4.735 4.470 -0.000 0.000 0.313 55 S C 0.244 174.849 174.600 0.007 0.000 1.067 55 S CA -0.882 57.322 58.200 0.007 0.000 1.099 55 S CB 0.191 63.394 63.200 0.005 0.000 0.991 55 S HN 0.512 nan 8.310 nan 0.000 0.491 56 I N 3.496 124.071 120.570 0.007 0.000 2.494 56 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 56 I C 0.617 176.735 176.117 0.003 0.000 1.106 56 I CA 0.567 61.874 61.300 0.011 0.000 1.369 56 I CB 0.023 38.035 38.000 0.020 0.000 1.410 56 I HN 0.470 nan 8.210 nan 0.000 0.523 57 T N 6.271 120.829 114.554 0.005 0.000 2.799 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.286 57 T C -0.104 174.594 174.700 -0.002 0.000 0.973 57 T CA -0.785 61.314 62.100 -0.002 0.000 1.035 57 T CB 0.938 69.806 68.868 0.000 0.000 0.932 57 T HN 0.338 nan 8.240 nan 0.000 0.469 58 Q N 3.461 123.250 119.800 -0.019 0.000 2.271 58 Q HA 0.415 4.755 4.340 -0.000 0.000 0.258 58 Q C -2.331 173.653 176.000 -0.028 0.000 0.936 58 Q CA -2.061 53.723 55.803 -0.032 0.000 0.909 58 Q CB 1.717 30.409 28.738 -0.076 0.000 1.253 58 Q HN 0.440 nan 8.270 nan 0.000 0.440 59 P HA 0.229 nan 4.420 nan 0.000 0.287 59 P C -0.723 176.560 177.300 -0.028 0.000 1.270 59 P CA -0.696 62.394 63.100 -0.017 0.000 0.844 59 P CB 1.086 32.783 31.700 -0.004 0.000 1.068 60 Q N 0.839 120.627 119.800 -0.020 0.000 2.315 60 Q HA 0.147 4.487 4.340 -0.000 0.000 0.289 60 Q C -0.079 175.897 176.000 -0.040 0.000 1.044 60 Q CA 0.474 56.270 55.803 -0.011 0.000 0.920 60 Q CB 0.053 28.785 28.738 -0.010 0.000 1.214 60 Q HN 0.403 nan 8.270 nan 0.000 0.392 61 I N 2.039 122.592 120.570 -0.029 0.000 2.336 61 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 61 I C 0.130 176.157 176.117 -0.150 0.000 0.991 61 I CA -0.294 60.912 61.300 -0.157 0.000 1.227 61 I CB 1.150 39.016 38.000 -0.223 0.000 1.366 61 I HN 0.546 nan 8.210 nan 0.000 0.466 62 E N 6.666 126.698 120.200 -0.280 0.000 2.145 62 E HA 0.447 4.796 4.350 -0.000 0.000 0.270 62 E C -1.603 174.786 176.600 -0.351 0.000 0.906 62 E CA -0.586 55.694 56.400 -0.201 0.000 0.761 62 E CB 1.120 30.749 29.700 -0.118 0.000 1.116 62 E HN 0.353 nan 8.360 nan 0.000 0.408 63 F N 2.552 122.398 119.950 -0.174 0.000 2.458 63 F HA 0.352 4.879 4.527 -0.000 0.000 0.330 63 F C 0.703 176.431 175.800 -0.121 0.000 1.082 63 F CA -0.849 57.013 58.000 -0.229 0.000 0.995 63 F CB 1.455 40.048 39.000 -0.678 0.000 1.170 63 F HN 0.233 nan 8.300 nan 0.000 0.478 64 K N 3.244 123.775 120.400 0.217 0.000 2.183 64 K HA 0.279 4.599 4.320 -0.000 0.000 0.272 64 K C -0.956 175.815 176.600 0.285 0.000 1.113 64 K CA -0.599 55.815 56.287 0.211 0.000 0.949 64 K CB 0.180 32.817 32.500 0.228 0.000 1.365 64 K HN 0.477 nan 8.250 nan 0.000 0.420 65 L N 3.545 124.897 121.223 0.214 0.000 2.369 65 L HA 0.202 4.542 4.340 -0.000 0.000 0.279 65 L C -0.744 176.257 176.870 0.219 0.000 1.108 65 L CA 0.414 55.411 54.840 0.261 0.000 0.852 65 L CB 0.677 42.888 42.059 0.253 0.000 1.169 65 L HN 0.411 nan 8.230 nan 0.000 0.452 66 E N 2.143 122.480 120.200 0.229 0.000 2.212 66 E HA 0.585 4.935 4.350 -0.000 0.000 0.268 66 E C -0.792 175.795 176.600 -0.022 0.000 0.902 66 E CA -0.431 56.028 56.400 0.098 0.000 0.779 66 E CB 1.715 31.504 29.700 0.149 0.000 1.172 66 E HN 0.699 nan 8.360 nan 0.000 0.409 67 T N -0.638 113.832 114.554 -0.141 0.000 2.855 67 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 67 T C -0.367 174.166 174.700 -0.279 0.000 1.007 67 T CA -0.618 61.430 62.100 -0.085 0.000 1.009 67 T CB 0.397 69.265 68.868 0.000 0.000 0.983 67 T HN 0.317 nan 8.240 nan 0.000 0.455 68 F N 1.615 121.611 119.950 0.077 0.000 2.928 68 F HA 0.458 4.985 4.527 -0.000 0.000 0.337 68 F C 1.458 177.291 175.800 0.054 0.000 1.259 68 F CA -0.954 57.088 58.000 0.070 0.000 1.267 68 F CB 0.293 39.332 39.000 0.065 0.000 0.986 68 F HN 0.946 nan 8.300 nan 0.000 0.507 69 G N 0.151 109.033 108.800 0.138 0.000 2.569 69 G HA2 0.146 4.106 3.960 -0.000 0.000 0.249 69 G HA3 0.146 4.106 3.960 -0.000 0.000 0.249 69 G C 0.626 175.577 174.900 0.085 0.000 1.216 69 G CA -0.260 44.902 45.100 0.104 0.000 0.845 69 G HN 0.496 nan 8.290 nan 0.000 0.568 70 E N -0.645 119.597 120.200 0.071 0.000 2.318 70 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 70 E C 1.101 177.725 176.600 0.040 0.000 0.998 70 E CA 0.718 57.151 56.400 0.056 0.000 0.859 70 E CB 0.335 30.065 29.700 0.050 0.000 0.812 70 E HN 0.476 nan 8.360 nan 0.000 0.492 71 S N -1.062 114.662 115.700 0.039 0.000 2.661 71 S HA 0.311 4.781 4.470 -0.000 0.000 0.285 71 S C 0.585 175.201 174.600 0.028 0.000 1.138 71 S CA -0.840 57.379 58.200 0.032 0.000 0.855 71 S CB 1.241 64.466 63.200 0.041 0.000 1.136 71 S HN 0.042 nan 8.310 nan 0.000 0.484 72 L N 0.762 121.998 121.223 0.022 0.000 2.083 72 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 72 L C 2.818 179.794 176.870 0.177 0.000 1.083 72 L CA 1.810 56.664 54.840 0.024 0.000 0.752 72 L CB -0.377 41.712 42.059 0.050 0.000 0.899 72 L HN 0.987 nan 8.230 nan 0.000 0.433 73 E N -0.138 120.152 120.200 0.150 0.000 2.058 73 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 73 E C 1.984 178.674 176.600 0.150 0.000 0.997 73 E CA 1.648 58.139 56.400 0.152 0.000 0.801 73 E CB 0.066 29.817 29.700 0.084 0.000 0.746 73 E HN 0.450 nan 8.360 nan 0.000 0.450 74 E N 0.145 120.409 120.200 0.107 0.000 2.017 74 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 74 E C 2.001 178.665 176.600 0.107 0.000 0.997 74 E CA 1.329 57.787 56.400 0.096 0.000 0.804 74 E CB 0.019 29.765 29.700 0.077 0.000 0.757 74 E HN 0.258 nan 8.360 nan 0.000 0.448 75 N N -0.457 118.298 118.700 0.092 0.000 2.192 75 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 75 N C 1.678 177.207 175.510 0.033 0.000 1.013 75 N CA 1.138 54.239 53.050 0.086 0.000 0.863 75 N CB -0.214 38.346 38.487 0.121 0.000 0.990 75 N HN 0.273 nan 8.380 nan 0.000 0.430 76 Y N 1.197 121.559 120.300 0.104 0.000 2.243 76 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 76 Y C 2.713 178.613 175.900 -0.000 0.000 1.124 76 Y CA 0.979 59.114 58.100 0.059 0.000 1.159 76 Y CB -0.408 38.105 38.460 0.087 0.000 1.008 76 Y HN 0.007 nan 8.280 nan 0.000 0.527 77 Q N 0.409 120.325 119.800 0.193 0.000 2.170 77 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 77 Q C 1.913 177.989 176.000 0.125 0.000 0.976 77 Q CA 1.531 57.414 55.803 0.133 0.000 0.858 77 Q CB -0.471 28.336 28.738 0.116 0.000 0.907 77 Q HN 0.535 nan 8.270 nan 0.000 0.433 78 L N -1.002 120.283 121.223 0.103 0.000 2.109 78 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 78 L C 2.281 179.174 176.870 0.038 0.000 1.086 78 L CA 0.714 55.625 54.840 0.119 0.000 0.760 78 L CB -0.356 41.752 42.059 0.082 0.000 0.910 78 L HN 0.331 nan 8.230 nan 0.000 0.437 79 M N -0.413 119.125 119.600 -0.105 0.000 2.156 79 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 79 M C 2.274 178.545 176.300 -0.048 0.000 1.067 79 M CA 1.524 56.718 55.300 -0.176 0.000 1.131 79 M CB -0.762 31.532 32.600 -0.511 0.000 1.368 79 M HN 0.144 nan 8.290 nan 0.000 0.416 80 K N 0.102 120.511 120.400 0.015 0.000 2.147 80 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 80 K C 1.210 177.839 176.600 0.048 0.000 1.049 80 K CA 1.259 57.571 56.287 0.041 0.000 0.936 80 K CB 0.208 32.750 32.500 0.070 0.000 0.722 80 K HN 0.241 nan 8.250 nan 0.000 0.446 81 D N -0.146 120.312 120.400 0.097 0.000 2.232 81 D HA -0.108 4.532 4.640 -0.000 0.000 0.220 81 D C 1.617 177.970 176.300 0.089 0.000 0.982 81 D CA 0.653 54.752 54.000 0.165 0.000 0.892 81 D CB -0.520 40.467 40.800 0.311 0.000 1.040 81 D HN 0.090 nan 8.370 nan 0.000 0.463 82 F N 2.310 122.101 119.950 -0.265 0.000 2.087 82 F HA -0.262 4.264 4.527 -0.000 0.000 0.299 82 F C 2.129 177.651 175.800 -0.463 0.000 1.100 82 F CA 1.308 58.804 58.000 -0.840 0.000 1.226 82 F CB -0.445 37.920 39.000 -1.058 0.000 0.983 82 F HN -0.217 nan 8.300 nan 0.000 0.479 83 V N 0.821 120.506 119.914 -0.381 0.000 2.358 83 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 83 V C 2.252 178.188 176.094 -0.263 0.000 1.047 83 V CA 2.131 64.211 62.300 -0.367 0.000 1.035 83 V CB -0.886 30.829 31.823 -0.181 0.000 0.658 83 V HN 0.409 nan 8.190 nan 0.000 0.452 84 N N 0.233 118.841 118.700 -0.152 0.000 2.244 84 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 84 N C 1.511 176.968 175.510 -0.089 0.000 1.016 84 N CA 1.476 54.472 53.050 -0.089 0.000 0.866 84 N CB -0.235 38.235 38.487 -0.029 0.000 0.980 84 N HN 0.514 nan 8.380 nan 0.000 0.430 85 D N 1.284 121.621 120.400 -0.106 0.000 2.144 85 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 85 D C 2.044 178.270 176.300 -0.123 0.000 0.984 85 D CA 0.614 54.582 54.000 -0.053 0.000 0.834 85 D CB -0.100 40.746 40.800 0.077 0.000 0.955 85 D HN 0.322 nan 8.370 nan 0.000 0.465 86 I N 0.523 120.936 120.570 -0.262 0.000 2.394 86 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 86 I C 2.320 178.376 176.117 -0.102 0.000 1.136 86 I CA 0.573 61.752 61.300 -0.201 0.000 1.425 86 I CB -0.052 37.770 38.000 -0.297 0.000 1.079 86 I HN -0.052 nan 8.210 nan 0.000 0.425 87 L N 0.101 121.260 121.223 -0.107 0.000 2.131 87 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 87 L C 2.806 179.657 176.870 -0.033 0.000 1.087 87 L CA 1.255 56.059 54.840 -0.060 0.000 0.767 87 L CB -0.655 41.366 42.059 -0.064 0.000 0.917 87 L HN 0.316 nan 8.230 nan 0.000 0.441 88 S N -0.734 114.946 115.700 -0.033 0.000 2.383 88 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 88 S C 0.993 175.585 174.600 -0.014 0.000 1.030 88 S CA 0.843 59.034 58.200 -0.015 0.000 1.002 88 S CB -0.287 62.910 63.200 -0.006 0.000 0.829 88 S HN 0.171 nan 8.310 nan 0.000 0.467 89 K N 2.012 122.394 120.400 -0.028 0.000 2.156 89 K HA 0.252 4.571 4.320 -0.000 0.000 0.271 89 K C 1.030 177.627 176.600 -0.005 0.000 0.995 89 K CA -0.355 55.905 56.287 -0.045 0.000 0.890 89 K CB 1.538 33.970 32.500 -0.114 0.000 1.073 89 K HN 0.509 nan 8.250 nan 0.000 0.454 90 K N 1.390 121.820 120.400 0.049 0.000 2.209 90 K HA -0.105 4.214 4.320 -0.000 0.000 0.204 90 K C 0.336 177.087 176.600 0.252 0.000 1.048 90 K CA 1.157 57.529 56.287 0.141 0.000 0.940 90 K CB -0.355 32.252 32.500 0.177 0.000 0.729 90 K HN 0.494 nan 8.250 nan 0.000 0.451 91 F N -1.943 118.029 119.950 0.037 0.000 2.641 91 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 91 F C -1.524 174.314 175.800 0.063 0.000 1.105 91 F CA -1.502 56.532 58.000 0.057 0.000 0.964 91 F CB 1.514 40.546 39.000 0.054 0.000 1.294 91 F HN -0.334 nan 8.300 nan 0.000 0.442 92 V N 1.726 121.693 119.914 0.088 0.000 2.604 92 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 92 V C -0.487 175.666 176.094 0.098 0.000 1.043 92 V CA -0.595 61.701 62.300 -0.007 0.000 0.888 92 V CB 2.332 34.161 31.823 0.010 0.000 0.995 92 V HN 0.941 nan 8.190 nan 0.000 0.429 93 T N 6.145 120.759 114.554 0.100 0.000 2.727 93 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 93 T C -0.374 174.479 174.700 0.255 0.000 0.942 93 T CA -0.098 62.134 62.100 0.219 0.000 0.997 93 T CB 0.589 69.570 68.868 0.188 0.000 0.917 93 T HN 0.408 nan 8.240 nan 0.000 0.487 94 L N 3.666 125.019 121.223 0.215 0.000 2.265 94 L HA 0.427 4.767 4.340 -0.000 0.000 0.288 94 L C 0.206 177.313 176.870 0.394 0.000 1.058 94 L CA -0.201 54.763 54.840 0.207 0.000 0.809 94 L CB 0.691 42.781 42.059 0.051 0.000 1.179 94 L HN 0.595 nan 8.230 nan 0.000 0.429 95 E N 4.429 124.883 120.200 0.424 0.000 2.134 95 E HA 0.113 4.463 4.350 -0.000 0.000 0.278 95 E C -1.744 175.084 176.600 0.381 0.000 0.959 95 E CA -0.738 55.872 56.400 0.349 0.000 0.783 95 E CB 0.775 30.708 29.700 0.387 0.000 1.095 95 E HN 0.621 nan 8.360 nan 0.000 0.399 96 Y N 4.101 124.489 120.300 0.146 0.000 2.350 96 Y HA 0.255 4.804 4.550 -0.000 0.000 0.340 96 Y C -0.746 175.105 175.900 -0.082 0.000 1.006 96 Y CA -0.901 57.264 58.100 0.108 0.000 1.166 96 Y CB 1.076 39.435 38.460 -0.168 0.000 1.168 96 Y HN 0.608 nan 8.280 nan 0.000 0.502 97 Q N 4.036 123.837 119.800 0.003 0.000 2.347 97 Q HA 0.653 4.993 4.340 -0.000 0.000 0.271 97 Q C -1.246 174.443 176.000 -0.517 0.000 1.064 97 Q CA -0.579 55.054 55.803 -0.284 0.000 0.800 97 Q CB 1.961 30.607 28.738 -0.154 0.000 1.304 97 Q HN 0.841 nan 8.270 nan 0.000 0.438 98 T N -1.227 112.861 114.554 -0.776 0.000 2.754 98 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 98 T C 0.445 174.813 174.700 -0.553 0.000 1.205 98 T CA -0.730 60.907 62.100 -0.772 0.000 1.009 98 T CB 0.992 69.107 68.868 -1.256 0.000 1.368 98 T HN 0.595 nan 8.240 nan 0.000 0.509 99 E N 0.064 120.019 120.200 -0.409 0.000 2.118 99 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 99 E C 1.844 178.298 176.600 -0.244 0.000 0.992 99 E CA 1.880 58.123 56.400 -0.261 0.000 0.804 99 E CB -0.499 29.088 29.700 -0.188 0.000 0.741 99 E HN 0.722 nan 8.360 nan 0.000 0.458 100 I N -2.025 118.356 120.570 -0.315 0.000 2.867 100 I HA 0.136 4.306 4.170 -0.000 0.000 0.265 100 I C 0.536 176.586 176.117 -0.111 0.000 1.162 100 I CA -0.135 61.060 61.300 -0.176 0.000 1.471 100 I CB 0.193 38.151 38.000 -0.070 0.000 1.123 100 I HN -0.113 nan 8.210 nan 0.000 0.440 101 F N 0.240 120.055 119.950 -0.226 0.000 2.629 101 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 101 F C -0.471 175.152 175.800 -0.295 0.000 1.081 101 F CA -1.247 56.604 58.000 -0.248 0.000 0.954 101 F CB 1.279 40.095 39.000 -0.307 0.000 1.337 101 F HN -0.152 nan 8.300 nan 0.000 0.474 102 Q N 2.885 122.719 119.800 0.057 0.000 3.230 102 Q HA 0.453 4.793 4.340 -0.000 0.000 0.303 102 Q C -1.279 174.560 176.000 -0.267 0.000 0.884 102 Q CA -0.555 55.176 55.803 -0.119 0.000 0.859 102 Q CB 1.386 30.052 28.738 -0.119 0.000 1.432 102 Q HN 0.802 nan 8.270 nan 0.000 0.403 103 V N -0.854 118.953 119.914 -0.177 0.000 3.083 103 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 103 V C -0.728 175.202 176.094 -0.272 0.000 1.077 103 V CA -0.272 61.910 62.300 -0.196 0.000 1.073 103 V CB 0.450 32.159 31.823 -0.190 0.000 1.081 103 V HN 0.340 nan 8.190 nan 0.000 0.474 104 Y N 0.560 120.908 120.300 0.080 0.000 2.477 104 Y HA 0.808 5.358 4.550 -0.000 0.000 0.347 104 Y C 0.182 176.098 175.900 0.025 0.000 0.981 104 Y CA -0.417 57.663 58.100 -0.032 0.000 1.033 104 Y CB 2.288 40.431 38.460 -0.528 0.000 1.245 104 Y HN 1.025 nan 8.280 nan 0.000 0.455 105 A N 1.769 124.789 122.820 0.333 0.000 2.359 105 A HA 0.574 4.894 4.320 -0.000 0.000 0.303 105 A C -1.611 176.118 177.584 0.242 0.000 1.066 105 A CA -0.908 51.220 52.037 0.152 0.000 0.730 105 A CB 0.622 19.395 19.000 -0.380 0.000 1.211 105 A HN 0.662 nan 8.150 nan 0.000 0.439 106 D N 2.535 123.142 120.400 0.345 0.000 2.336 106 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 106 D C -0.111 176.313 176.300 0.207 0.000 1.213 106 D CA 0.675 54.890 54.000 0.358 0.000 0.870 106 D CB 0.778 41.807 40.800 0.383 0.000 1.076 106 D HN 0.430 nan 8.370 nan 0.000 0.483 107 L N 1.086 122.425 121.223 0.193 0.000 2.334 107 L HA 0.775 5.115 4.340 -0.000 0.000 0.270 107 L C 0.203 177.245 176.870 0.286 0.000 1.018 107 L CA -1.104 53.830 54.840 0.156 0.000 0.811 107 L CB 1.619 43.623 42.059 -0.091 0.000 1.271 107 L HN 0.292 nan 8.230 nan 0.000 0.443 108 A N 2.136 125.147 122.820 0.320 0.000 2.371 108 A HA 0.505 4.825 4.320 -0.000 0.000 0.311 108 A C -0.881 176.869 177.584 0.277 0.000 1.068 108 A CA -0.546 51.655 52.037 0.273 0.000 0.744 108 A CB 1.539 20.637 19.000 0.163 0.000 1.239 108 A HN 0.585 nan 8.150 nan 0.000 0.435 109 L N 2.921 124.229 121.223 0.141 0.000 2.530 109 L HA 0.252 4.592 4.340 -0.000 0.000 0.273 109 L C 1.067 177.866 176.870 -0.117 0.000 1.141 109 L CA 0.869 55.633 54.840 -0.127 0.000 0.905 109 L CB 0.669 42.624 42.059 -0.173 0.000 1.202 109 L HN 0.936 nan 8.230 nan 0.000 0.473 110 A N 4.665 127.381 122.820 -0.173 0.000 1.901 110 A HA 0.068 4.388 4.320 -0.000 0.000 0.210 110 A C 0.329 177.837 177.584 -0.126 0.000 1.208 110 A CA 0.560 52.535 52.037 -0.104 0.000 0.644 110 A CB 0.123 19.085 19.000 -0.063 0.000 0.863 110 A HN 0.748 nan 8.150 nan 0.000 0.454 111 D N -2.380 117.908 120.400 -0.186 0.000 2.886 111 D HA 0.434 5.074 4.640 -0.000 0.000 0.216 111 D C -1.700 174.492 176.300 -0.179 0.000 1.256 111 D CA -0.161 53.753 54.000 -0.145 0.000 0.844 111 D CB 1.931 42.674 40.800 -0.094 0.000 1.669 111 D HN 0.195 nan 8.370 nan 0.000 0.513 112 V N 2.766 122.601 119.914 -0.132 0.000 2.709 112 V HA 0.816 4.936 4.120 -0.000 0.000 0.308 112 V C -0.711 175.359 176.094 -0.040 0.000 1.062 112 V CA -0.124 62.114 62.300 -0.102 0.000 0.901 112 V CB 2.042 33.791 31.823 -0.122 0.000 1.003 112 V HN 0.812 nan 8.190 nan 0.000 0.425 113 T N 3.041 117.592 114.554 -0.005 0.000 2.855 113 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 113 T C -0.766 173.984 174.700 0.084 0.000 1.007 113 T CA -0.766 61.352 62.100 0.030 0.000 1.009 113 T CB 1.670 70.553 68.868 0.025 0.000 0.983 113 T HN 0.735 nan 8.240 nan 0.000 0.455 114 K N 2.138 122.603 120.400 0.108 0.000 2.578 114 K HA 0.543 4.862 4.320 -0.000 0.000 0.250 114 K C -0.778 175.918 176.600 0.161 0.000 0.955 114 K CA -0.504 55.910 56.287 0.212 0.000 0.825 114 K CB 1.485 34.117 32.500 0.219 0.000 1.151 114 K HN 1.004 nan 8.250 nan 0.000 0.432 115 T N -0.401 114.229 114.554 0.126 0.000 2.916 115 T HA 0.361 4.711 4.350 -0.000 0.000 0.292 115 T C 0.255 174.759 174.700 -0.326 0.000 1.064 115 T CA -0.865 61.199 62.100 -0.061 0.000 1.011 115 T CB 1.606 70.415 68.868 -0.097 0.000 1.152 115 T HN 0.541 nan 8.240 nan 0.000 0.510 116 E N 0.017 119.951 120.200 -0.443 0.000 2.394 116 E HA 0.225 4.575 4.350 -0.000 0.000 0.191 116 E C 0.618 176.608 176.600 -1.017 0.000 1.044 116 E CA -0.485 55.398 56.400 -0.863 0.000 0.939 116 E CB 0.044 29.562 29.700 -0.303 0.000 1.089 116 E HN 0.811 nan 8.360 nan 0.000 0.456 117 G N 1.173 109.490 108.800 -0.804 0.000 2.977 117 G HA2 0.213 4.173 3.960 -0.000 0.000 0.306 117 G HA3 0.213 4.173 3.960 -0.000 0.000 0.306 117 G C -0.658 173.931 174.900 -0.518 0.000 0.885 117 G CA -0.232 44.568 45.100 -0.500 0.000 1.649 117 G HN 0.099 nan 8.290 nan 0.000 0.514 118 Y N 0.681 120.858 120.300 -0.206 0.000 2.403 118 Y HA 0.553 5.103 4.550 -0.000 0.000 0.323 118 Y C 1.403 177.212 175.900 -0.151 0.000 1.226 118 Y CA -0.570 57.383 58.100 -0.246 0.000 1.235 118 Y CB 1.806 40.083 38.460 -0.305 0.000 1.248 118 Y HN 0.428 nan 8.280 nan 0.000 0.489 119 G N 1.071 109.895 108.800 0.039 0.000 3.348 119 G HA2 0.250 4.210 3.960 -0.000 0.000 0.180 119 G HA3 0.250 4.210 3.960 -0.000 0.000 0.180 119 G C -0.759 174.146 174.900 0.008 0.000 1.915 119 G CA -0.614 44.489 45.100 0.004 0.000 0.937 119 G HN 0.446 nan 8.290 nan 0.000 0.564 120 K N 1.118 121.516 120.400 -0.003 0.000 2.206 120 K HA 0.276 4.595 4.320 -0.000 0.000 0.264 120 K C -0.551 176.042 176.600 -0.012 0.000 0.967 120 K CA -0.538 55.749 56.287 -0.001 0.000 0.844 120 K CB 1.253 33.759 32.500 0.009 0.000 1.099 120 K HN 0.411 nan 8.250 nan 0.000 0.441 121 N N 1.306 119.997 118.700 -0.015 0.000 2.747 121 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 121 N C 0.277 175.742 175.510 -0.075 0.000 1.107 121 N CA 1.193 54.229 53.050 -0.023 0.000 0.707 121 N CB -1.244 37.245 38.487 0.003 0.000 1.054 121 N HN 1.134 nan 8.380 nan 0.000 0.555 122 G N -0.575 108.144 108.800 -0.136 0.000 2.272 122 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 122 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 122 G C 0.213 174.882 174.900 -0.385 0.000 1.067 122 G CA 0.728 45.606 45.100 -0.370 0.000 0.902 122 G HN 0.575 nan 8.290 nan 0.000 0.500 123 T N -0.411 114.046 114.554 -0.161 0.000 2.940 123 T HA 0.465 4.815 4.350 -0.000 0.000 0.309 123 T C 0.138 174.804 174.700 -0.057 0.000 1.056 123 T CA 0.390 62.441 62.100 -0.082 0.000 1.137 123 T CB 0.096 68.922 68.868 -0.070 0.000 0.976 123 T HN 0.232 nan 8.240 nan 0.000 0.547 124 F N 2.083 121.995 119.950 -0.064 0.000 2.469 124 F HA 0.487 5.014 4.527 -0.000 0.000 0.332 124 F C 0.585 176.368 175.800 -0.027 0.000 1.103 124 F CA -0.541 57.465 58.000 0.011 0.000 0.979 124 F CB 2.046 41.038 39.000 -0.013 0.000 1.137 124 F HN 0.396 nan 8.300 nan 0.000 0.463 125 S N 3.822 119.628 115.700 0.177 0.000 2.652 125 S HA 0.457 4.927 4.470 -0.000 0.000 0.252 125 S C -1.128 173.547 174.600 0.124 0.000 1.219 125 S CA -0.556 57.710 58.200 0.110 0.000 1.151 125 S CB -0.008 63.216 63.200 0.039 0.000 1.080 125 S HN 0.574 nan 8.310 nan 0.000 0.481 126 E N 2.444 122.735 120.200 0.152 0.000 2.392 126 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 126 E C -1.072 175.586 176.600 0.096 0.000 0.924 126 E CA -0.907 55.568 56.400 0.126 0.000 0.784 126 E CB 1.516 31.316 29.700 0.167 0.000 1.292 126 E HN 0.464 nan 8.360 nan 0.000 0.447 127 K N 1.018 121.452 120.400 0.056 0.000 2.235 127 K HA 0.533 4.853 4.320 -0.000 0.000 0.266 127 K C -0.404 176.190 176.600 -0.011 0.000 0.980 127 K CA -0.447 55.856 56.287 0.026 0.000 0.849 127 K CB 1.524 34.029 32.500 0.007 0.000 1.098 127 K HN 0.380 nan 8.250 nan 0.000 0.445 128 I N 2.537 123.086 120.570 -0.035 0.000 2.362 128 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 128 I C -0.967 175.053 176.117 -0.162 0.000 0.994 128 I CA -0.175 61.047 61.300 -0.131 0.000 1.158 128 I CB 1.428 39.368 38.000 -0.099 0.000 1.315 128 I HN 0.527 nan 8.210 nan 0.000 0.451 129 T N 7.085 121.491 114.554 -0.247 0.000 2.823 129 T HA 0.554 4.904 4.350 -0.000 0.000 0.279 129 T C -0.785 173.743 174.700 -0.287 0.000 0.998 129 T CA -0.220 61.783 62.100 -0.161 0.000 0.994 129 T CB 0.943 69.749 68.868 -0.104 0.000 0.960 129 T HN 0.243 nan 8.240 nan 0.000 0.448 130 F N 0.917 120.862 119.950 -0.009 0.000 2.546 130 F HA 0.407 4.934 4.527 -0.000 0.000 0.320 130 F C 0.347 176.144 175.800 -0.005 0.000 1.076 130 F CA -1.084 56.925 58.000 0.015 0.000 0.928 130 F CB 1.694 40.734 39.000 0.066 0.000 1.189 130 F HN 0.394 nan 8.300 nan 0.000 0.465 131 D N 2.768 123.287 120.400 0.198 0.000 2.210 131 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 131 D C -0.182 176.173 176.300 0.093 0.000 1.078 131 D CA -0.111 53.949 54.000 0.099 0.000 0.875 131 D CB 1.783 42.620 40.800 0.062 0.000 1.175 131 D HN 0.142 nan 8.370 nan 0.000 0.440 132 I N 3.517 124.104 120.570 0.028 0.000 2.416 132 I HA 0.110 4.280 4.170 -0.000 0.000 0.288 132 I C 1.497 177.604 176.117 -0.016 0.000 1.051 132 I CA -0.035 61.256 61.300 -0.015 0.000 1.375 132 I CB 0.962 38.916 38.000 -0.076 0.000 1.407 132 I HN 0.344 nan 8.210 nan 0.000 0.516 133 I N 4.269 124.834 120.570 -0.010 0.000 2.522 133 I HA -0.007 4.163 4.170 -0.000 0.000 0.240 133 I C 0.559 176.645 176.117 -0.050 0.000 1.078 133 I CA 1.095 62.375 61.300 -0.034 0.000 1.422 133 I CB 0.135 38.098 38.000 -0.062 0.000 1.188 133 I HN 0.511 nan 8.210 nan 0.000 0.442 134 T N 2.051 116.589 114.554 -0.026 0.000 2.949 134 T HA 0.240 4.590 4.350 -0.000 0.000 0.300 134 T C -0.594 174.086 174.700 -0.035 0.000 0.988 134 T CA -0.626 61.443 62.100 -0.050 0.000 0.993 134 T CB 1.793 70.629 68.868 -0.054 0.000 0.984 134 T HN 0.008 nan 8.240 nan 0.000 0.442 135 K N 2.844 123.145 120.400 -0.166 0.000 2.227 135 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 135 K C -0.810 175.651 176.600 -0.233 0.000 1.041 135 K CA -0.575 55.460 56.287 -0.420 0.000 0.905 135 K CB 0.594 32.732 32.500 -0.603 0.000 1.068 135 K HN 0.771 nan 8.250 nan 0.000 0.470 136 W N 3.378 124.758 121.300 0.134 0.000 3.094 136 W HA -0.277 4.383 4.660 -0.000 0.000 0.445 136 W C -0.727 175.901 176.519 0.182 0.000 1.849 136 W CA -0.028 57.368 57.345 0.084 0.000 0.462 136 W CB -1.628 27.816 29.460 -0.027 0.000 2.859 136 W HN 0.573 nan 8.180 nan 0.000 0.423 137 Y N 0.145 120.701 120.300 0.427 0.000 2.534 137 Y HA 0.789 5.339 4.550 -0.000 0.000 0.345 137 Y C -0.163 176.020 175.900 0.472 0.000 1.031 137 Y CA -1.471 56.857 58.100 0.380 0.000 1.022 137 Y CB 1.268 39.976 38.460 0.413 0.000 1.292 137 Y HN 0.270 nan 8.280 nan 0.000 0.459 138 T N 0.727 115.590 114.554 0.516 0.000 2.733 138 T HA 0.300 4.649 4.350 -0.000 0.000 0.294 138 T C -1.303 173.719 174.700 0.536 0.000 0.956 138 T CA -0.367 61.998 62.100 0.441 0.000 0.987 138 T CB 0.066 69.103 68.868 0.282 0.000 0.920 138 T HN 0.699 nan 8.240 nan 0.000 0.470 139 Y N 2.990 123.545 120.300 0.426 0.000 2.477 139 Y HA 0.516 5.066 4.550 -0.000 0.000 0.349 139 Y C 0.215 176.248 175.900 0.221 0.000 0.977 139 Y CA -0.667 57.584 58.100 0.252 0.000 1.214 139 Y CB 0.449 38.854 38.460 -0.090 0.000 1.124 139 Y HN 0.889 nan 8.280 nan 0.000 0.521 140 E N 3.869 123.994 120.200 -0.125 0.000 2.367 140 E HA 0.217 4.567 4.350 -0.000 0.000 0.273 140 E C -1.313 175.205 176.600 -0.138 0.000 0.903 140 E CA -1.172 55.190 56.400 -0.063 0.000 0.764 140 E CB 1.198 30.935 29.700 0.062 0.000 1.252 140 E HN 0.541 nan 8.360 nan 0.000 0.446 141 N N 2.734 121.403 118.700 -0.052 0.000 2.513 141 N HA 0.095 4.835 4.740 -0.000 0.000 0.268 141 N C -1.274 174.275 175.510 0.066 0.000 1.180 141 N CA 0.023 53.076 53.050 0.005 0.000 0.948 141 N CB 0.563 39.071 38.487 0.034 0.000 1.083 141 N HN 0.354 nan 8.380 nan 0.000 0.455 142 L N 3.573 124.888 121.223 0.153 0.000 2.305 142 L HA 0.507 4.846 4.340 -0.000 0.000 0.284 142 L C -0.819 176.252 176.870 0.335 0.000 1.013 142 L CA -0.199 54.773 54.840 0.219 0.000 0.819 142 L CB 0.837 43.048 42.059 0.254 0.000 1.227 142 L HN 0.556 nan 8.230 nan 0.000 0.417 143 T N 4.129 118.768 114.554 0.142 0.000 2.906 143 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 143 T C -0.186 174.242 174.700 -0.453 0.000 1.061 143 T CA -0.462 61.587 62.100 -0.084 0.000 1.000 143 T CB 1.534 70.301 68.868 -0.169 0.000 1.103 143 T HN 0.379 nan 8.240 nan 0.000 0.486 144 F N 0.346 119.564 119.950 -1.221 0.000 2.485 144 F HA 0.648 5.174 4.527 -0.000 0.000 0.327 144 F C -0.320 175.137 175.800 -0.571 0.000 1.203 144 F CA -0.855 56.387 58.000 -1.264 0.000 1.295 144 F CB -0.169 37.746 39.000 -1.808 0.000 1.191 144 F HN 0.387 nan 8.300 nan 0.000 0.588 145 D N 0.737 120.896 120.400 -0.401 0.000 2.256 145 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 145 D C -1.111 175.106 176.300 -0.137 0.000 1.042 145 D CA -0.766 53.044 54.000 -0.315 0.000 0.841 145 D CB 1.687 42.381 40.800 -0.178 0.000 1.223 145 D HN 0.452 nan 8.370 nan 0.000 0.470 146 K N 1.408 121.719 120.400 -0.149 0.000 2.123 146 K HA 0.514 4.834 4.320 -0.000 0.000 0.259 146 K C -1.087 175.491 176.600 -0.036 0.000 0.960 146 K CA -0.611 55.662 56.287 -0.023 0.000 0.872 146 K CB 0.802 33.298 32.500 -0.008 0.000 1.079 146 K HN 0.342 nan 8.250 nan 0.000 0.440 147 I N 3.582 124.144 120.570 -0.013 0.000 2.378 147 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 147 I C -0.252 175.851 176.117 -0.023 0.000 0.992 147 I CA -0.530 60.755 61.300 -0.025 0.000 1.154 147 I CB 1.299 39.283 38.000 -0.026 0.000 1.315 147 I HN 0.582 nan 8.210 nan 0.000 0.448 148 Q N 3.813 123.597 119.800 -0.026 0.000 2.309 148 Q HA 0.381 4.721 4.340 -0.000 0.000 0.264 148 Q C -0.529 175.456 176.000 -0.025 0.000 1.008 148 Q CA -1.005 54.787 55.803 -0.019 0.000 0.853 148 Q CB 2.230 30.961 28.738 -0.013 0.000 1.314 148 Q HN 0.400 nan 8.270 nan 0.000 0.448 149 N N 0.723 119.411 118.700 -0.019 0.000 2.483 149 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 149 N C -0.157 175.364 175.510 0.018 0.000 1.197 149 N CA 0.267 53.298 53.050 -0.031 0.000 0.927 149 N CB 0.870 39.363 38.487 0.009 0.000 1.065 149 N HN 0.692 nan 8.380 nan 0.000 0.461 150 G N 1.506 110.311 108.800 0.009 0.000 2.527 150 G HA2 0.110 4.069 3.960 -0.000 0.000 0.248 150 G HA3 0.110 4.069 3.960 -0.000 0.000 0.248 150 G C -0.013 174.961 174.900 0.125 0.000 1.231 150 G CA -0.413 44.717 45.100 0.051 0.000 0.838 150 G HN 0.461 nan 8.290 nan 0.000 0.570 151 K N -0.146 120.308 120.400 0.090 0.000 2.355 151 K HA 0.234 4.554 4.320 -0.000 0.000 0.270 151 K C -0.044 176.612 176.600 0.093 0.000 1.003 151 K CA -0.354 55.985 56.287 0.086 0.000 0.957 151 K CB 1.289 33.815 32.500 0.044 0.000 0.939 151 K HN 0.177 nan 8.250 nan 0.000 0.482 152 V N 4.689 124.636 119.914 0.055 0.000 2.461 152 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 152 V C 0.114 176.204 176.094 -0.006 0.000 1.047 152 V CA -0.352 61.951 62.300 0.006 0.000 0.955 152 V CB 0.224 31.986 31.823 -0.102 0.000 0.988 152 V HN 0.533 nan 8.190 nan 0.000 0.471 153 I N 3.449 124.016 120.570 -0.004 0.000 2.545 153 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 153 I C 0.468 176.573 176.117 -0.019 0.000 1.040 153 I CA -0.749 60.547 61.300 -0.008 0.000 1.068 153 I CB 1.927 39.928 38.000 0.002 0.000 1.251 153 I HN 0.641 nan 8.210 nan 0.000 0.424 154 A N 4.145 126.953 122.820 -0.019 0.000 2.491 154 A HA 0.516 4.836 4.320 -0.000 0.000 0.261 154 A C 1.221 178.796 177.584 -0.014 0.000 1.101 154 A CA 0.787 52.811 52.037 -0.021 0.000 0.772 154 A CB -0.455 18.536 19.000 -0.015 0.000 1.043 154 A HN 1.293 nan 8.150 nan 0.000 0.501 155 G N 1.741 110.531 108.800 -0.017 0.000 2.299 155 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.237 155 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.237 155 G C 1.096 175.994 174.900 -0.003 0.000 1.027 155 G CA 0.757 45.853 45.100 -0.006 0.000 0.619 155 G HN 0.576 nan 8.290 nan 0.000 0.513 156 M N 0.686 120.281 119.600 -0.008 0.000 2.299 156 M HA 0.173 4.653 4.480 -0.000 0.000 0.264 156 M C 1.216 177.509 176.300 -0.011 0.000 1.095 156 M CA 1.039 56.336 55.300 -0.005 0.000 1.165 156 M CB -0.063 32.536 32.600 -0.001 0.000 1.349 156 M HN 0.234 nan 8.290 nan 0.000 0.446 157 S N 0.981 116.666 115.700 -0.025 0.000 2.632 157 S HA 0.179 4.649 4.470 -0.000 0.000 0.271 157 S C 0.066 174.583 174.600 -0.139 0.000 1.260 157 S CA -0.613 57.564 58.200 -0.038 0.000 1.010 157 S CB 1.343 64.537 63.200 -0.011 0.000 0.965 157 S HN 0.145 nan 8.310 nan 0.000 0.534 158 K N 2.363 122.631 120.400 -0.220 0.000 2.220 158 K HA 0.347 4.667 4.320 -0.000 0.000 0.283 158 K C -0.831 175.488 176.600 -0.469 0.000 1.098 158 K CA -0.056 55.902 56.287 -0.547 0.000 0.928 158 K CB -0.739 31.317 32.500 -0.741 0.000 1.214 158 K HN 0.570 nan 8.250 nan 0.000 0.442 159 I N 0.330 120.606 120.570 -0.490 0.000 2.913 159 I HA 0.307 4.477 4.170 -0.000 0.000 0.302 159 I C -1.426 174.472 176.117 -0.366 0.000 1.246 159 I CA -1.244 59.845 61.300 -0.351 0.000 1.010 159 I CB 1.413 39.308 38.000 -0.175 0.000 1.259 159 I HN 0.205 nan 8.210 nan 0.000 0.434 160 Y N 3.125 123.402 120.300 -0.038 0.000 2.804 160 Y HA 0.733 5.282 4.550 -0.000 0.000 0.330 160 Y C 0.818 176.716 175.900 -0.003 0.000 1.092 160 Y CA -0.359 57.752 58.100 0.019 0.000 1.315 160 Y CB 1.069 39.544 38.460 0.027 0.000 1.188 160 Y HN 0.831 nan 8.280 nan 0.000 0.512 161 G N -0.073 108.778 108.800 0.085 0.000 2.887 161 G HA2 0.608 4.568 3.960 -0.000 0.000 0.277 161 G HA3 0.608 4.568 3.960 -0.000 0.000 0.277 161 G C 0.423 175.347 174.900 0.040 0.000 1.346 161 G CA -0.284 44.843 45.100 0.045 0.000 1.058 161 G HN 0.871 nan 8.290 nan 0.000 0.535 162 G N -0.752 108.061 108.800 0.021 0.000 2.556 162 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.283 162 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.283 162 G C 0.755 175.666 174.900 0.019 0.000 1.177 162 G CA 1.307 46.417 45.100 0.016 0.000 0.978 162 G HN 2.085 nan 8.290 nan 0.000 0.554 163 T N -0.104 114.461 114.554 0.018 0.000 2.888 163 T HA 0.616 4.966 4.350 -0.000 0.000 0.301 163 T C 0.688 175.400 174.700 0.021 0.000 1.001 163 T CA 0.681 62.790 62.100 0.015 0.000 1.147 163 T CB 1.213 70.088 68.868 0.011 0.000 0.931 163 T HN 2.164 nan 8.240 nan 0.000 0.541 164 A N 4.855 127.684 122.820 0.015 0.000 2.498 164 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 164 A C -0.873 176.716 177.584 0.009 0.000 1.068 164 A CA -1.203 50.841 52.037 0.012 0.000 0.766 164 A CB -0.533 18.469 19.000 0.004 0.000 1.003 164 A HN 0.855 nan 8.150 nan 0.000 0.497 165 P HA 0.423 nan 4.420 nan 0.000 0.211 165 P C 0.279 177.594 177.300 0.025 0.000 1.833 165 P CA 0.675 63.773 63.100 -0.003 0.000 0.938 165 P CB -0.308 31.373 31.700 -0.031 0.000 1.808 166 G N 1.467 110.309 108.800 0.071 0.000 2.733 166 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 166 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 166 G C -1.023 173.988 174.900 0.186 0.000 1.373 166 G CA -0.647 44.549 45.100 0.160 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.588 167 N N -1.211 117.591 118.700 0.170 0.000 2.452 167 N HA 0.637 5.377 4.740 -0.000 0.000 0.277 167 N C -0.911 174.634 175.510 0.059 0.000 1.078 167 N CA -0.813 52.294 53.050 0.095 0.000 0.947 167 N CB 1.471 39.977 38.487 0.030 0.000 1.655 167 N HN 1.582 nan 8.380 nan 0.000 0.490 168 Y N -0.249 119.975 120.300 -0.127 0.000 2.338 168 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 168 Y C -1.210 174.585 175.900 -0.176 0.000 0.968 168 Y CA -0.993 56.962 58.100 -0.241 0.000 1.123 168 Y CB 1.670 39.835 38.460 -0.491 0.000 1.165 168 Y HN 0.303 nan 8.280 nan 0.000 0.452 169 K N 4.326 124.683 120.400 -0.071 0.000 2.159 169 K HA 0.269 4.589 4.320 -0.000 0.000 0.266 169 K C -1.544 175.061 176.600 0.009 0.000 0.975 169 K CA -0.875 55.386 56.287 -0.042 0.000 0.865 169 K CB 1.651 34.156 32.500 0.008 0.000 1.087 169 K HN 0.761 nan 8.250 nan 0.000 0.446 170 Y N 2.696 123.023 120.300 0.044 0.000 2.539 170 Y HA 0.172 4.722 4.550 -0.000 0.000 0.352 170 Y C 0.529 176.458 175.900 0.049 0.000 1.004 170 Y CA -0.204 57.953 58.100 0.096 0.000 1.278 170 Y CB 0.064 38.570 38.460 0.077 0.000 1.136 170 Y HN 0.352 nan 8.280 nan 0.000 0.528 171 I N 2.001 122.664 120.570 0.154 0.000 3.217 171 I HA 0.433 4.603 4.170 -0.000 0.000 0.308 171 I C -0.417 175.748 176.117 0.079 0.000 1.091 171 I CA -1.553 59.802 61.300 0.092 0.000 1.013 171 I CB 1.189 39.221 38.000 0.053 0.000 1.250 171 I HN 0.171 nan 8.210 nan 0.000 0.496 172 K N 1.226 121.656 120.400 0.049 0.000 2.299 172 K HA 0.547 4.867 4.320 -0.000 0.000 0.268 172 K C 0.228 176.840 176.600 0.021 0.000 1.075 172 K CA 0.557 56.866 56.287 0.036 0.000 0.936 172 K CB 0.329 32.846 32.500 0.028 0.000 1.228 172 K HN 0.778 nan 8.250 nan 0.000 0.454 173 G N 1.818 110.625 108.800 0.013 0.000 2.490 173 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.214 173 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.214 173 G C 1.066 175.963 174.900 -0.005 0.000 1.151 173 G CA 0.508 45.609 45.100 0.002 0.000 0.684 173 G HN 0.616 nan 8.290 nan 0.000 0.518 174 T N -0.698 113.858 114.554 0.002 0.000 2.937 174 T HA 0.325 4.675 4.350 -0.000 0.000 0.260 174 T C 1.989 176.685 174.700 -0.006 0.000 1.051 174 T CA 1.716 63.815 62.100 -0.001 0.000 1.141 174 T CB -0.235 68.637 68.868 0.006 0.000 0.879 174 T HN 1.748 nan 8.240 nan 0.000 0.459 175 S N 1.867 117.571 115.700 0.006 0.000 4.092 175 S HA -0.279 4.191 4.470 -0.000 0.000 0.538 175 S C 0.147 174.758 174.600 0.019 0.000 0.930 175 S CA 1.761 59.969 58.200 0.013 0.000 3.400 175 S CB -1.422 61.772 63.200 -0.011 0.000 2.347 175 S HN 1.065 nan 8.310 nan 0.000 0.539 176 Y N 0.945 121.148 120.300 -0.161 0.000 2.338 176 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 176 Y C -0.357 175.377 175.900 -0.275 0.000 0.968 176 Y CA -0.173 57.776 58.100 -0.251 0.000 1.123 176 Y CB 1.486 39.723 38.460 -0.372 0.000 1.165 176 Y HN 0.546 nan 8.280 nan 0.000 0.452 177 T N 1.610 116.088 114.554 -0.127 0.000 2.812 177 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 177 T C -0.931 173.738 174.700 -0.051 0.000 0.990 177 T CA -0.683 61.342 62.100 -0.124 0.000 0.960 177 T CB 0.340 69.183 68.868 -0.042 0.000 0.948 177 T HN 0.565 nan 8.240 nan 0.000 0.438 178 Y N 3.280 123.610 120.300 0.050 0.000 2.717 178 Y HA 0.100 4.650 4.550 -0.000 0.000 0.330 178 Y C 1.771 177.696 175.900 0.042 0.000 1.217 178 Y CA -0.399 57.740 58.100 0.065 0.000 1.506 178 Y CB 0.063 38.528 38.460 0.010 0.000 1.268 178 Y HN 0.860 nan 8.280 nan 0.000 0.561 179 Y N 1.649 122.016 120.300 0.112 0.000 2.114 179 Y HA 0.199 4.749 4.550 -0.000 0.000 0.284 179 Y C 1.181 177.115 175.900 0.055 0.000 1.143 179 Y CA 0.839 58.971 58.100 0.054 0.000 1.135 179 Y CB -0.425 38.050 38.460 0.024 0.000 0.980 179 Y HN 0.581 nan 8.280 nan 0.000 0.499 180 G N -0.687 107.531 108.800 -0.969 0.000 2.450 180 G HA2 0.418 4.378 3.960 -0.000 0.000 0.273 180 G HA3 0.418 4.378 3.960 -0.000 0.000 0.273 180 G C -1.821 172.649 174.900 -0.717 0.000 1.221 180 G CA -0.860 43.804 45.100 -0.728 0.000 0.900 180 G HN 0.188 nan 8.290 nan 0.000 0.483 181 E N 0.234 120.160 120.200 -0.457 0.000 2.266 181 E HA 0.488 4.837 4.350 -0.000 0.000 0.268 181 E C -0.415 176.104 176.600 -0.135 0.000 0.879 181 E CA -0.685 55.563 56.400 -0.253 0.000 0.762 181 E CB 2.084 31.689 29.700 -0.158 0.000 1.199 181 E HN 0.618 nan 8.360 nan 0.000 0.422 182 S N 2.204 117.884 115.700 -0.034 0.000 2.509 182 S HA 0.043 4.512 4.470 -0.000 0.000 0.287 182 S C 0.221 174.826 174.600 0.008 0.000 1.248 182 S CA -0.223 58.001 58.200 0.039 0.000 1.089 182 S CB 0.255 63.490 63.200 0.058 0.000 0.900 182 S HN 0.752 nan 8.310 nan 0.000 0.496 183 D N 1.435 121.847 120.400 0.019 0.000 2.760 183 D HA -0.195 4.445 4.640 -0.000 0.000 0.244 183 D C 0.041 176.335 176.300 -0.011 0.000 1.123 183 D CA 0.722 54.726 54.000 0.007 0.000 0.719 183 D CB -1.537 39.267 40.800 0.008 0.000 1.045 183 D HN 0.745 nan 8.370 nan 0.000 0.426 184 I N -0.038 120.519 120.570 -0.021 0.000 2.916 184 I HA -0.150 4.020 4.170 -0.000 0.000 0.267 184 I C 1.695 177.803 176.117 -0.016 0.000 1.263 184 I CA 0.948 62.227 61.300 -0.034 0.000 1.471 184 I CB 0.027 37.993 38.000 -0.057 0.000 1.089 184 I HN 0.226 nan 8.210 nan 0.000 0.468 185 D N 0.874 121.272 120.400 -0.004 0.000 2.351 185 D HA -0.211 4.429 4.640 -0.000 0.000 0.216 185 D C 2.287 178.587 176.300 -0.001 0.000 0.968 185 D CA 0.844 54.846 54.000 0.005 0.000 0.899 185 D CB 0.113 40.919 40.800 0.009 0.000 0.907 185 D HN 0.448 nan 8.370 nan 0.000 0.514 186 R N -0.449 120.047 120.500 -0.007 0.000 2.119 186 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 186 R C 0.278 176.572 176.300 -0.010 0.000 1.088 186 R CA 0.227 56.320 56.100 -0.011 0.000 0.984 186 R CB -0.307 29.985 30.300 -0.012 0.000 0.884 186 R HN 0.080 nan 8.270 nan 0.000 0.447 187 L N 3.352 124.570 121.223 -0.008 0.000 2.361 187 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 187 L C -0.191 176.686 176.870 0.012 0.000 1.113 187 L CA 0.443 55.281 54.840 -0.003 0.000 0.849 187 L CB 0.912 42.963 42.059 -0.013 0.000 1.155 187 L HN 0.349 nan 8.230 nan 0.000 0.452 188 S N 4.241 119.952 115.700 0.019 0.000 2.668 188 S HA 0.629 5.098 4.470 -0.000 0.000 0.277 188 S C -0.631 173.992 174.600 0.039 0.000 1.170 188 S CA -1.050 57.172 58.200 0.037 0.000 0.994 188 S CB 2.343 65.531 63.200 -0.020 0.000 1.051 188 S HN 0.649 nan 8.310 nan 0.000 0.484 189 R N 2.284 122.793 120.500 0.014 0.000 2.387 189 R HA 0.485 4.825 4.340 -0.000 0.000 0.314 189 R C -1.775 174.521 176.300 -0.006 0.000 0.958 189 R CA -0.664 55.457 56.100 0.035 0.000 0.846 189 R CB 0.799 31.111 30.300 0.020 0.000 1.147 189 R HN 0.761 nan 8.270 nan 0.000 0.447 190 W N 4.361 125.667 121.300 0.010 0.000 2.316 190 W HA 0.207 4.867 4.660 -0.000 0.000 0.339 190 W C -0.161 176.337 176.519 -0.034 0.000 1.002 190 W CA -0.344 56.991 57.345 -0.015 0.000 1.465 190 W CB 0.841 30.232 29.460 -0.115 0.000 1.300 190 W HN 0.400 nan 8.180 nan 0.000 0.378 191 D N 3.001 123.474 120.400 0.122 0.000 2.308 191 D HA 0.267 4.906 4.640 -0.000 0.000 0.251 191 D C -0.584 175.772 176.300 0.093 0.000 1.127 191 D CA -0.130 53.920 54.000 0.085 0.000 0.876 191 D CB 0.975 41.795 40.800 0.035 0.000 1.176 191 D HN 0.226 nan 8.370 nan 0.000 0.446 192 I N 4.231 124.859 120.570 0.095 0.000 2.390 192 I HA 0.189 4.358 4.170 -0.000 0.000 0.283 192 I C 1.407 177.570 176.117 0.077 0.000 1.016 192 I CA -0.412 60.944 61.300 0.093 0.000 1.151 192 I CB 1.549 39.621 38.000 0.120 0.000 1.293 192 I HN 0.179 nan 8.210 nan 0.000 0.458 193 K N 3.590 124.029 120.400 0.065 0.000 2.276 193 K HA 0.224 4.543 4.320 -0.000 0.000 0.198 193 K C 0.183 176.816 176.600 0.056 0.000 1.052 193 K CA 0.478 56.797 56.287 0.054 0.000 0.984 193 K CB 0.575 33.101 32.500 0.044 0.000 0.836 193 K HN 0.494 nan 8.250 nan 0.000 0.490 194 E N 1.030 121.270 120.200 0.066 0.000 2.336 194 E HA 0.108 4.458 4.350 -0.000 0.000 0.267 194 E C -1.151 175.496 176.600 0.080 0.000 0.906 194 E CA -0.478 55.964 56.400 0.070 0.000 0.781 194 E CB 1.888 31.635 29.700 0.078 0.000 1.261 194 E HN 0.068 nan 8.360 nan 0.000 0.436 195 E N 2.186 122.432 120.200 0.077 0.000 2.406 195 E HA 0.074 4.424 4.350 -0.000 0.000 0.258 195 E C -0.407 176.270 176.600 0.127 0.000 1.043 195 E CA -0.188 56.262 56.400 0.084 0.000 0.929 195 E CB 0.046 29.787 29.700 0.069 0.000 0.969 195 E HN 0.325 nan 8.360 nan 0.000 0.462 196 I N 3.112 123.759 120.570 0.128 0.000 2.353 196 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 196 I C 0.301 176.554 176.117 0.227 0.000 0.992 196 I CA -0.461 60.948 61.300 0.181 0.000 1.268 196 I CB 0.996 39.081 38.000 0.141 0.000 1.387 196 I HN 0.568 nan 8.210 nan 0.000 0.478 197 F N 4.096 124.108 119.950 0.104 0.000 2.317 197 F HA 0.400 4.927 4.527 -0.000 0.000 0.293 197 F C 0.809 176.653 175.800 0.074 0.000 1.085 197 F CA 0.578 58.623 58.000 0.074 0.000 1.390 197 F CB -0.148 38.878 39.000 0.043 0.000 1.077 197 F HN 0.639 nan 8.300 nan 0.000 0.517 198 S N -0.649 114.720 115.700 -0.551 0.000 2.570 198 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 198 S C -1.273 173.283 174.600 -0.074 0.000 1.149 198 S CA -0.594 57.280 58.200 -0.543 0.000 0.837 198 S CB 1.186 63.739 63.200 -1.078 0.000 1.124 198 S HN 0.449 nan 8.310 nan 0.000 0.465 199 F N 0.472 120.356 119.950 -0.111 0.000 2.711 199 F HA 0.783 5.309 4.527 -0.000 0.000 0.313 199 F C -1.193 174.630 175.800 0.038 0.000 1.141 199 F CA -1.113 56.906 58.000 0.033 0.000 0.941 199 F CB 1.743 40.839 39.000 0.160 0.000 1.349 199 F HN 0.549 nan 8.300 nan 0.000 0.464 200 M N 2.623 122.410 119.600 0.312 0.000 2.124 200 M HA 0.585 5.064 4.480 -0.000 0.000 0.280 200 M C -1.469 174.828 176.300 -0.006 0.000 0.954 200 M CA -0.145 55.221 55.300 0.109 0.000 0.958 200 M CB 1.296 33.970 32.600 0.123 0.000 1.611 200 M HN 1.112 nan 8.290 nan 0.000 0.449 201 G N 4.834 113.511 108.800 -0.205 0.000 2.482 201 G HA2 0.764 4.724 3.960 -0.000 0.000 0.317 201 G HA3 0.764 4.724 3.960 -0.000 0.000 0.317 201 G C -1.398 173.212 174.900 -0.483 0.000 1.241 201 G CA -0.567 44.041 45.100 -0.820 0.000 0.967 201 G HN 0.699 nan 8.290 nan 0.000 0.482 202 I N 1.465 121.745 120.570 -0.482 0.000 2.382 202 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 202 I C -0.535 175.363 176.117 -0.366 0.000 1.007 202 I CA -0.361 60.731 61.300 -0.345 0.000 1.142 202 I CB 1.580 39.371 38.000 -0.349 0.000 1.289 202 I HN 0.119 nan 8.210 nan 0.000 0.453 203 L N 6.516 127.560 121.223 -0.298 0.000 2.322 203 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 203 L C -1.141 175.585 176.870 -0.239 0.000 1.014 203 L CA -0.726 54.014 54.840 -0.166 0.000 0.815 203 L CB 0.792 42.840 42.059 -0.018 0.000 1.247 203 L HN 0.393 nan 8.230 nan 0.000 0.421 204 Y N 2.988 123.335 120.300 0.078 0.000 2.417 204 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 204 Y C -2.217 173.720 175.900 0.061 0.000 0.961 204 Y CA -2.592 55.560 58.100 0.087 0.000 1.215 204 Y CB 0.736 39.239 38.460 0.073 0.000 1.120 204 Y HN 0.378 nan 8.280 nan 0.000 0.499 205 P HA 0.177 nan 4.420 nan 0.000 0.275 205 P C 0.231 177.588 177.300 0.095 0.000 1.228 205 P CA -0.421 62.740 63.100 0.101 0.000 0.786 205 P CB 1.640 33.380 31.700 0.067 0.000 0.927 206 K N 0.992 121.431 120.400 0.066 0.000 2.161 206 K HA 0.204 4.524 4.320 -0.000 0.000 0.205 206 K C 0.253 176.876 176.600 0.038 0.000 1.035 206 K CA 0.645 56.962 56.287 0.050 0.000 0.970 206 K CB 0.055 32.577 32.500 0.036 0.000 0.866 206 K HN 0.324 nan 8.250 nan 0.000 0.461 207 L N 2.833 124.074 121.223 0.030 0.000 2.341 207 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 207 L C -2.424 174.459 176.870 0.022 0.000 1.005 207 L CA -2.363 52.490 54.840 0.022 0.000 0.818 207 L CB 1.731 43.799 42.059 0.015 0.000 1.259 207 L HN 0.053 nan 8.230 nan 0.000 0.418 208 P HA 0.181 nan 4.420 nan 0.000 0.278 208 P C -0.613 176.694 177.300 0.012 0.000 1.238 208 P CA -0.276 62.833 63.100 0.015 0.000 0.794 208 P CB 1.072 32.779 31.700 0.012 0.000 0.955 209 K N -1.847 118.560 120.400 0.011 0.000 3.512 209 K HA -0.072 4.248 4.320 -0.000 0.000 0.309 209 K C -0.303 176.301 176.600 0.007 0.000 1.350 209 K CA 1.002 57.294 56.287 0.008 0.000 0.960 209 K CB -2.368 30.135 32.500 0.005 0.000 1.290 209 K HN 0.554 nan 8.250 nan 0.000 0.454 210 T N 2.355 116.915 114.554 0.010 0.000 2.797 210 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 210 T C -2.609 172.097 174.700 0.011 0.000 0.991 210 T CA -1.508 60.596 62.100 0.006 0.000 0.979 210 T CB 1.737 70.608 68.868 0.005 0.000 0.943 210 T HN -0.115 nan 8.240 nan 0.000 0.444 211 P HA 0.236 nan 4.420 nan 0.000 0.260 211 P C -1.121 176.186 177.300 0.011 0.000 1.185 211 P CA -0.117 62.982 63.100 -0.001 0.000 0.763 211 P CB 0.158 31.837 31.700 -0.035 0.000 0.776 212 A N 3.166 126.021 122.820 0.058 0.000 2.342 212 A HA 0.870 5.190 4.320 -0.000 0.000 0.323 212 A C 0.338 178.007 177.584 0.142 0.000 1.125 212 A CA 0.047 52.131 52.037 0.079 0.000 0.785 212 A CB 1.573 20.624 19.000 0.086 0.000 1.221 212 A HN 0.752 nan 8.150 nan 0.000 0.463 213 G N -0.566 108.282 108.800 0.079 0.000 2.356 213 G HA2 0.554 4.513 3.960 -0.000 0.000 0.266 213 G HA3 0.554 4.513 3.960 -0.000 0.000 0.266 213 G C -0.900 173.977 174.900 -0.038 0.000 1.312 213 G CA 0.255 45.410 45.100 0.092 0.000 0.922 213 G HN 2.111 nan 8.290 nan 0.000 0.480 214 V N -1.524 118.338 119.914 -0.086 0.000 2.680 214 V HA 0.952 5.072 4.120 -0.000 0.000 0.309 214 V C -0.099 175.760 176.094 -0.392 0.000 1.052 214 V CA -0.686 61.436 62.300 -0.297 0.000 0.908 214 V CB 1.469 33.035 31.823 -0.429 0.000 1.001 214 V HN 1.324 nan 8.190 nan 0.000 0.431 215 R N 2.622 122.818 120.500 -0.507 0.000 2.711 215 R HA 0.756 5.096 4.340 -0.000 0.000 0.284 215 R C -1.869 174.018 176.300 -0.689 0.000 0.968 215 R CA -0.605 55.234 56.100 -0.435 0.000 0.924 215 R CB 1.917 32.063 30.300 -0.257 0.000 1.162 215 R HN 0.569 nan 8.270 nan 0.000 0.465 216 F N 1.997 121.713 119.950 -0.390 0.000 2.482 216 F HA 0.480 5.007 4.527 -0.000 0.000 0.331 216 F C -0.296 175.171 175.800 -0.556 0.000 1.115 216 F CA -0.862 56.845 58.000 -0.489 0.000 0.955 216 F CB 1.875 40.512 39.000 -0.604 0.000 1.136 216 F HN 0.201 nan 8.300 nan 0.000 0.452 217 L N 3.061 124.245 121.223 -0.064 0.000 2.342 217 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 217 L C -0.354 176.714 176.870 0.330 0.000 1.008 217 L CA -1.093 53.798 54.840 0.086 0.000 0.818 217 L CB 1.536 43.617 42.059 0.038 0.000 1.296 217 L HN 0.574 nan 8.230 nan 0.000 0.427 218 D N -0.213 120.413 120.400 0.377 0.000 2.440 218 D HA 0.006 4.646 4.640 -0.000 0.000 0.269 218 D C 0.541 176.926 176.300 0.141 0.000 1.249 218 D CA -0.414 53.745 54.000 0.266 0.000 1.055 218 D CB 0.366 41.263 40.800 0.162 0.000 1.104 218 D HN 0.618 nan 8.370 nan 0.000 0.561 219 D N -0.556 119.898 120.400 0.089 0.000 2.263 219 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 219 D C 1.672 178.003 176.300 0.051 0.000 0.971 219 D CA 0.858 54.895 54.000 0.061 0.000 0.867 219 D CB -0.669 40.156 40.800 0.042 0.000 0.929 219 D HN 0.684 nan 8.370 nan 0.000 0.492 220 I N -4.734 115.869 120.570 0.055 0.000 3.928 220 I HA 0.488 4.658 4.170 -0.000 0.000 0.335 220 I C 1.208 177.352 176.117 0.046 0.000 1.325 220 I CA 0.075 61.401 61.300 0.043 0.000 1.107 220 I CB 0.131 38.153 38.000 0.036 0.000 1.014 220 I HN 0.021 nan 8.210 nan 0.000 0.400 221 G N 1.913 110.748 108.800 0.058 0.000 2.160 221 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 221 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 221 G C -0.471 174.461 174.900 0.052 0.000 1.022 221 G CA -0.246 44.883 45.100 0.049 0.000 0.741 221 G HN 0.499 nan 8.290 nan 0.000 0.508 222 N N 0.462 119.212 118.700 0.083 0.000 2.399 222 N HA 0.348 5.088 4.740 -0.000 0.000 0.295 222 N C -0.276 175.310 175.510 0.126 0.000 1.048 222 N CA -0.425 52.679 53.050 0.090 0.000 0.886 222 N CB 1.564 40.108 38.487 0.094 0.000 1.185 222 N HN 0.517 nan 8.380 nan 0.000 0.487 223 E N 1.931 122.172 120.200 0.069 0.000 2.289 223 E HA 0.015 4.365 4.350 -0.000 0.000 0.278 223 E C -0.129 176.530 176.600 0.099 0.000 1.032 223 E CA -0.098 56.310 56.400 0.014 0.000 0.854 223 E CB 0.530 30.208 29.700 -0.036 0.000 1.046 223 E HN 0.644 nan 8.360 nan 0.000 0.409 224 Y N 1.696 122.038 120.300 0.071 0.000 2.638 224 Y HA 0.374 4.923 4.550 -0.000 0.000 0.275 224 Y C 0.673 176.627 175.900 0.090 0.000 1.122 224 Y CA -0.378 57.766 58.100 0.072 0.000 1.266 224 Y CB 0.576 39.076 38.460 0.067 0.000 1.317 224 Y HN 0.309 nan 8.280 nan 0.000 0.501 225 T N 0.629 115.060 114.554 -0.206 0.000 2.900 225 T HA 0.815 5.165 4.350 -0.000 0.000 0.303 225 T C -1.791 172.869 174.700 -0.067 0.000 1.142 225 T CA -0.184 61.893 62.100 -0.039 0.000 1.007 225 T CB 1.567 70.486 68.868 0.084 0.000 1.156 225 T HN 0.637 nan 8.240 nan 0.000 0.490 226 A N 3.397 126.176 122.820 -0.067 0.000 2.517 226 A HA 0.667 4.986 4.320 -0.000 0.000 0.297 226 A C -1.315 176.110 177.584 -0.265 0.000 1.050 226 A CA -0.650 51.306 52.037 -0.134 0.000 0.694 226 A CB 1.111 20.029 19.000 -0.138 0.000 1.277 226 A HN 0.662 nan 8.150 nan 0.000 0.400 227 I N 2.935 123.341 120.570 -0.274 0.000 2.377 227 I HA 0.364 4.534 4.170 -0.000 0.000 0.282 227 I C -0.312 175.544 176.117 -0.436 0.000 1.091 227 I CA -0.519 60.545 61.300 -0.392 0.000 1.207 227 I CB 0.071 38.001 38.000 -0.118 0.000 1.429 227 I HN 0.283 nan 8.210 nan 0.000 0.491 228 V N 6.962 126.522 119.914 -0.589 0.000 2.540 228 V HA 0.584 4.704 4.120 -0.000 0.000 0.302 228 V C -0.997 174.717 176.094 -0.633 0.000 1.035 228 V CA -0.432 61.594 62.300 -0.457 0.000 0.873 228 V CB 2.403 34.089 31.823 -0.227 0.000 0.992 228 V HN 0.382 nan 8.190 nan 0.000 0.428 229 F N 5.117 125.016 119.950 -0.085 0.000 2.529 229 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 229 F C 0.212 175.970 175.800 -0.070 0.000 1.118 229 F CA -0.909 57.035 58.000 -0.094 0.000 0.915 229 F CB 1.903 40.862 39.000 -0.069 0.000 1.161 229 F HN 0.415 nan 8.300 nan 0.000 0.445 230 K N 1.084 121.536 120.400 0.086 0.000 2.296 230 K HA 0.421 4.741 4.320 -0.000 0.000 0.257 230 K C -0.302 176.322 176.600 0.039 0.000 1.088 230 K CA -0.518 55.795 56.287 0.043 0.000 0.980 230 K CB 0.497 33.000 32.500 0.004 0.000 1.430 230 K HN 0.678 nan 8.250 nan 0.000 0.441 231 T N -0.474 114.104 114.554 0.039 0.000 2.816 231 T HA 0.172 4.522 4.350 -0.000 0.000 0.282 231 T C 0.638 175.341 174.700 0.004 0.000 0.993 231 T CA -0.457 61.650 62.100 0.012 0.000 0.994 231 T CB 1.273 70.138 68.868 -0.005 0.000 1.025 231 T HN 0.429 nan 8.240 nan 0.000 0.529 232 E N 0.030 120.227 120.200 -0.005 0.000 2.166 232 E HA 0.208 4.558 4.350 -0.000 0.000 0.192 232 E C 0.418 177.016 176.600 -0.004 0.000 0.967 232 E CA 0.822 57.220 56.400 -0.004 0.000 0.840 232 E CB 0.107 29.802 29.700 -0.008 0.000 0.795 232 E HN 0.671 nan 8.360 nan 0.000 0.470 233 Q N -0.864 118.932 119.800 -0.008 0.000 2.416 233 Q HA 0.455 4.794 4.340 -0.000 0.000 0.279 233 Q C -1.057 174.942 176.000 -0.001 0.000 1.101 233 Q CA -0.821 54.980 55.803 -0.004 0.000 0.830 233 Q CB 2.581 31.315 28.738 -0.007 0.000 1.402 233 Q HN -0.126 nan 8.270 nan 0.000 0.445 234 V N 2.110 122.030 119.914 0.009 0.000 2.450 234 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 234 V C -0.010 176.095 176.094 0.018 0.000 1.019 234 V CA -0.449 61.863 62.300 0.020 0.000 1.062 234 V CB -0.237 31.606 31.823 0.034 0.000 0.979 234 V HN 0.550 nan 8.190 nan 0.000 0.477 235 Q N 2.921 122.725 119.800 0.008 0.000 2.340 235 Q HA 0.175 4.515 4.340 -0.000 0.000 0.249 235 Q C 0.662 176.690 176.000 0.046 0.000 0.957 235 Q CA -0.343 55.455 55.803 -0.009 0.000 0.882 235 Q CB 1.177 29.878 28.738 -0.062 0.000 1.235 235 Q HN 0.700 nan 8.270 nan 0.000 0.439 236 D N 0.723 121.163 120.400 0.067 0.000 2.097 236 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 236 D C 0.276 176.749 176.300 0.288 0.000 0.989 236 D CA 1.672 55.785 54.000 0.189 0.000 0.827 236 D CB 0.007 40.944 40.800 0.227 0.000 0.966 236 D HN 0.586 nan 8.370 nan 0.000 0.456 237 Y N -2.215 118.097 120.300 0.020 0.000 2.592 237 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 237 Y C -1.619 174.217 175.900 -0.107 0.000 1.136 237 Y CA -1.376 56.600 58.100 -0.206 0.000 1.042 237 Y CB 0.794 38.933 38.460 -0.534 0.000 1.325 237 Y HN -0.289 nan 8.280 nan 0.000 0.457 238 I N 4.255 124.788 120.570 -0.061 0.000 2.355 238 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 238 I C -0.949 175.169 176.117 0.001 0.000 0.999 238 I CA -0.712 60.533 61.300 -0.090 0.000 1.163 238 I CB 1.722 39.630 38.000 -0.153 0.000 1.316 238 I HN 0.638 nan 8.210 nan 0.000 0.454 239 L N 8.591 129.862 121.223 0.079 0.000 2.259 239 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 239 L C -0.250 176.631 176.870 0.018 0.000 1.051 239 L CA -0.418 54.477 54.840 0.092 0.000 0.824 239 L CB 0.417 42.608 42.059 0.219 0.000 1.206 239 L HN 0.558 nan 8.230 nan 0.000 0.429 240 I N 2.406 122.964 120.570 -0.020 0.000 2.378 240 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 240 I C -1.043 174.975 176.117 -0.164 0.000 0.992 240 I CA -0.476 60.801 61.300 -0.038 0.000 1.154 240 I CB 1.660 39.794 38.000 0.224 0.000 1.315 240 I HN 0.445 nan 8.210 nan 0.000 0.448 241 N N 4.064 122.546 118.700 -0.362 0.000 2.354 241 N HA 0.305 5.045 4.740 -0.000 0.000 0.287 241 N C 0.426 175.642 175.510 -0.489 0.000 1.016 241 N CA -0.355 52.490 53.050 -0.342 0.000 0.871 241 N CB 2.188 40.545 38.487 -0.216 0.000 1.299 241 N HN 0.815 nan 8.380 nan 0.000 0.482 242 T N -0.918 113.317 114.554 -0.531 0.000 3.129 242 T HA 0.064 4.414 4.350 -0.000 0.000 0.251 242 T C 0.431 174.944 174.700 -0.312 0.000 1.117 242 T CA -0.131 61.687 62.100 -0.470 0.000 1.034 242 T CB -0.129 68.243 68.868 -0.827 0.000 0.968 242 T HN 0.333 nan 8.240 nan 0.000 0.526 243 D N 2.249 122.479 120.400 -0.284 0.000 2.487 243 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 243 D C 1.615 177.820 176.300 -0.157 0.000 1.154 243 D CA 0.298 54.160 54.000 -0.231 0.000 0.876 243 D CB 1.452 42.166 40.800 -0.144 0.000 1.161 243 D HN 0.106 nan 8.370 nan 0.000 0.478 244 V N 2.661 122.488 119.914 -0.145 0.000 2.343 244 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 244 V C 1.605 177.644 176.094 -0.091 0.000 1.051 244 V CA 1.399 63.645 62.300 -0.089 0.000 1.036 244 V CB -0.444 31.343 31.823 -0.060 0.000 0.654 244 V HN 0.487 nan 8.190 nan 0.000 0.451 245 N N 1.979 120.586 118.700 -0.155 0.000 2.142 245 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 245 N C 0.688 176.194 175.510 -0.007 0.000 1.023 245 N CA 1.847 54.800 53.050 -0.162 0.000 0.852 245 N CB -0.341 37.846 38.487 -0.500 0.000 0.998 245 N HN 0.935 nan 8.380 nan 0.000 0.424 246 D N -0.001 120.422 120.400 0.038 0.000 2.739 246 D HA 0.080 4.720 4.640 -0.000 0.000 0.335 246 D C -0.592 175.699 176.300 -0.015 0.000 1.216 246 D CA -0.299 53.743 54.000 0.070 0.000 0.808 246 D CB -0.599 40.302 40.800 0.169 0.000 1.121 246 D HN -0.017 nan 8.370 nan 0.000 0.499 247 E N 0.440 120.615 120.200 -0.041 0.000 2.415 247 E HA 0.144 4.494 4.350 -0.000 0.000 0.260 247 E C -0.661 175.855 176.600 -0.140 0.000 1.016 247 E CA 0.540 56.876 56.400 -0.107 0.000 0.924 247 E CB 0.618 30.329 29.700 0.019 0.000 0.961 247 E HN 0.157 nan 8.360 nan 0.000 0.459 248 T N 4.338 118.692 114.554 -0.332 0.000 2.840 248 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 248 T C -1.543 172.888 174.700 -0.449 0.000 0.991 248 T CA -0.464 61.496 62.100 -0.234 0.000 0.964 248 T CB 0.291 69.103 68.868 -0.094 0.000 0.954 248 T HN 0.267 nan 8.240 nan 0.000 0.438 249 Y N 3.086 123.434 120.300 0.079 0.000 2.346 249 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 249 Y C 0.104 175.984 175.900 -0.035 0.000 0.985 249 Y CA -1.008 57.129 58.100 0.062 0.000 1.112 249 Y CB 1.669 40.253 38.460 0.206 0.000 1.170 249 Y HN 0.548 nan 8.280 nan 0.000 0.447 250 Q N 1.199 121.003 119.800 0.006 0.000 2.426 250 Q HA 0.713 5.053 4.340 -0.000 0.000 0.278 250 Q C -1.262 174.639 176.000 -0.165 0.000 1.007 250 Q CA -1.340 54.406 55.803 -0.095 0.000 0.850 250 Q CB 2.237 30.924 28.738 -0.084 0.000 1.427 250 Q HN 0.820 nan 8.270 nan 0.000 0.391 251 G N 1.330 109.966 108.800 -0.273 0.000 2.335 251 G HA2 0.533 4.493 3.960 -0.000 0.000 0.314 251 G HA3 0.533 4.493 3.960 -0.000 0.000 0.314 251 G C -1.631 173.057 174.900 -0.353 0.000 1.129 251 G CA -0.473 44.467 45.100 -0.267 0.000 0.912 251 G HN 0.482 nan 8.290 nan 0.000 0.443 252 W N 1.545 122.542 121.300 -0.504 0.000 2.429 252 W HA 0.578 5.238 4.660 -0.000 0.000 0.314 252 W C 0.383 176.688 176.519 -0.357 0.000 1.062 252 W CA -0.692 56.328 57.345 -0.541 0.000 1.211 252 W CB 2.044 30.850 29.460 -1.090 0.000 1.305 252 W HN 0.284 nan 8.180 nan 0.000 0.476 253 K N 3.263 123.652 120.400 -0.018 0.000 2.640 253 K HA 0.501 4.821 4.320 -0.000 0.000 0.245 253 K C 0.639 177.277 176.600 0.065 0.000 0.962 253 K CA 0.307 56.604 56.287 0.017 0.000 0.896 253 K CB 0.856 33.340 32.500 -0.027 0.000 1.147 253 K HN 0.684 nan 8.250 nan 0.000 0.445 254 G N 2.167 111.038 108.800 0.118 0.000 2.574 254 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.301 254 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.301 254 G C 0.615 175.638 174.900 0.205 0.000 1.166 254 G CA 0.805 45.984 45.100 0.130 0.000 0.971 254 G HN 0.688 nan 8.290 nan 0.000 0.542 255 T N -1.709 112.944 114.554 0.165 0.000 3.054 255 T HA 0.485 4.835 4.350 -0.000 0.000 0.255 255 T C 0.720 175.501 174.700 0.134 0.000 1.035 255 T CA 1.273 63.506 62.100 0.221 0.000 0.941 255 T CB 0.284 69.236 68.868 0.140 0.000 1.026 255 T HN 0.876 nan 8.240 nan 0.000 0.533 256 T N 2.770 117.324 114.554 -0.001 0.000 2.767 256 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 256 T C -0.121 174.269 174.700 -0.517 0.000 0.963 256 T CA -0.649 61.332 62.100 -0.198 0.000 1.019 256 T CB 1.372 70.161 68.868 -0.131 0.000 0.923 256 T HN 0.436 nan 8.240 nan 0.000 0.468 257 A N 3.650 125.983 122.820 -0.812 0.000 2.276 257 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 257 A C -0.662 176.550 177.584 -0.621 0.000 1.229 257 A CA -0.647 50.659 52.037 -1.219 0.000 0.851 257 A CB 0.333 18.426 19.000 -1.512 0.000 1.165 257 A HN 0.761 nan 8.150 nan 0.000 0.513 258 L N 2.247 123.158 121.223 -0.521 0.000 2.346 258 L HA 0.383 4.722 4.340 -0.000 0.000 0.276 258 L C 0.045 176.784 176.870 -0.218 0.000 1.006 258 L CA -0.469 54.197 54.840 -0.290 0.000 0.817 258 L CB 1.849 43.770 42.059 -0.231 0.000 1.272 258 L HN 0.810 nan 8.230 nan 0.000 0.421 259 N N 3.513 122.144 118.700 -0.114 0.000 2.442 259 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 259 N C 0.128 175.647 175.510 0.015 0.000 1.138 259 N CA 0.249 53.289 53.050 -0.018 0.000 0.956 259 N CB 0.583 39.097 38.487 0.045 0.000 1.067 259 N HN 0.626 nan 8.380 nan 0.000 0.474 260 L N 3.659 124.892 121.223 0.017 0.000 2.628 260 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 260 L C 1.339 178.321 176.870 0.185 0.000 1.137 260 L CA -0.214 54.623 54.840 -0.004 0.000 0.909 260 L CB -0.437 41.400 42.059 -0.370 0.000 1.137 260 L HN 0.576 nan 8.230 nan 0.000 0.470 261 F N 3.196 123.208 119.950 0.104 0.000 2.065 261 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 261 F C -0.662 175.221 175.800 0.139 0.000 1.112 261 F CA 1.589 59.649 58.000 0.101 0.000 1.212 261 F CB -1.242 37.836 39.000 0.129 0.000 0.975 261 F HN 0.092 nan 8.300 nan 0.000 0.476 262 P HA -0.069 nan 4.420 nan 0.000 0.225 262 P C 1.887 179.116 177.300 -0.117 0.000 1.156 262 P CA 1.000 63.929 63.100 -0.286 0.000 0.787 262 P CB 0.007 31.660 31.700 -0.078 0.000 0.802 263 V N -1.157 118.714 119.914 -0.071 0.000 3.129 263 V HA -0.002 4.118 4.120 -0.000 0.000 0.259 263 V C 1.429 177.460 176.094 -0.106 0.000 1.116 263 V CA 0.409 62.691 62.300 -0.029 0.000 1.127 263 V CB -0.660 31.184 31.823 0.035 0.000 0.742 263 V HN 0.166 nan 8.190 nan 0.000 0.474 264 M N 0.678 120.119 119.600 -0.264 0.000 2.252 264 M HA 0.046 4.526 4.480 -0.000 0.000 0.333 264 M C 0.025 175.823 176.300 -0.836 0.000 1.111 264 M CA 0.514 55.438 55.300 -0.628 0.000 1.140 264 M CB 0.303 32.433 32.600 -0.784 0.000 1.538 264 M HN 0.114 nan 8.290 nan 0.000 0.448 265 D N 3.552 123.575 120.400 -0.627 0.000 2.339 265 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 265 D C 0.082 176.153 176.300 -0.382 0.000 1.183 265 D CA -0.026 53.736 54.000 -0.396 0.000 0.859 265 D CB 0.402 41.070 40.800 -0.221 0.000 1.067 265 D HN 0.487 nan 8.370 nan 0.000 0.484 266 F N 1.838 121.733 119.950 -0.093 0.000 2.367 266 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 266 F C 2.323 178.110 175.800 -0.021 0.000 1.094 266 F CA 0.260 58.219 58.000 -0.068 0.000 1.409 266 F CB 0.149 39.092 39.000 -0.095 0.000 1.064 266 F HN 0.327 nan 8.300 nan 0.000 0.528 267 E N 0.430 120.712 120.200 0.137 0.000 2.112 267 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 267 E C 2.259 178.903 176.600 0.073 0.000 0.979 267 E CA 0.679 57.133 56.400 0.090 0.000 0.814 267 E CB -0.298 29.439 29.700 0.061 0.000 0.762 267 E HN 0.420 nan 8.360 nan 0.000 0.460 268 R N -0.201 120.322 120.500 0.039 0.000 2.115 268 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 268 R C 0.742 177.093 176.300 0.084 0.000 1.100 268 R CA 0.386 56.500 56.100 0.024 0.000 0.980 268 R CB -0.171 30.101 30.300 -0.046 0.000 0.875 268 R HN 0.058 nan 8.270 nan 0.000 0.445 269 Y N 2.021 122.292 120.300 -0.048 0.000 2.530 269 Y HA 0.061 4.611 4.550 -0.000 0.000 0.340 269 Y C 1.034 176.958 175.900 0.040 0.000 1.247 269 Y CA -0.781 57.310 58.100 -0.015 0.000 1.727 269 Y CB -0.266 38.148 38.460 -0.077 0.000 1.613 269 Y HN -0.183 nan 8.280 nan 0.000 0.464 270 R N 0.594 121.282 120.500 0.313 0.000 2.100 270 R HA 0.054 4.394 4.340 -0.000 0.000 0.220 270 R C 0.421 176.864 176.300 0.239 0.000 1.091 270 R CA 1.103 57.337 56.100 0.224 0.000 0.986 270 R CB 0.291 30.700 30.300 0.182 0.000 0.888 270 R HN 0.507 nan 8.270 nan 0.000 0.444 271 T N -2.073 112.677 114.554 0.326 0.000 2.864 271 T HA 0.326 4.676 4.350 -0.000 0.000 0.299 271 T C -0.172 174.744 174.700 0.360 0.000 1.166 271 T CA -0.795 61.475 62.100 0.283 0.000 1.007 271 T CB 1.810 70.808 68.868 0.217 0.000 1.219 271 T HN 0.095 nan 8.240 nan 0.000 0.506 272 R N 1.567 122.231 120.500 0.275 0.000 2.175 272 R HA 0.314 4.654 4.340 -0.000 0.000 0.202 272 R C 0.537 176.926 176.300 0.148 0.000 1.018 272 R CA 0.177 56.421 56.100 0.240 0.000 1.029 272 R CB 0.193 30.590 30.300 0.162 0.000 0.959 272 R HN 0.488 nan 8.270 nan 0.000 0.480 273 I N 3.658 124.312 120.570 0.140 0.000 2.494 273 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 273 I C 0.022 176.201 176.117 0.103 0.000 1.106 273 I CA -0.058 61.314 61.300 0.119 0.000 1.369 273 I CB 0.333 38.395 38.000 0.105 0.000 1.410 273 I HN 0.112 nan 8.210 nan 0.000 0.523 274 I N 6.564 127.168 120.570 0.056 0.000 2.342 274 I HA 0.250 4.419 4.170 -0.000 0.000 0.291 274 I C 0.796 176.948 176.117 0.058 0.000 1.010 274 I CA -0.447 60.861 61.300 0.013 0.000 1.308 274 I CB 0.618 38.456 38.000 -0.270 0.000 1.400 274 I HN 0.443 nan 8.210 nan 0.000 0.488 275 E N 5.130 125.374 120.200 0.073 0.000 2.254 275 E HA 0.333 4.683 4.350 -0.000 0.000 0.261 275 E C -0.260 176.386 176.600 0.076 0.000 1.051 275 E CA -0.965 55.422 56.400 -0.021 0.000 0.902 275 E CB 1.074 30.623 29.700 -0.253 0.000 1.168 275 E HN 0.285 nan 8.360 nan 0.000 0.423 276 K N 0.684 121.110 120.400 0.043 0.000 2.453 276 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 276 K C 0.432 177.091 176.600 0.097 0.000 1.045 276 K CA 0.446 56.773 56.287 0.067 0.000 1.059 276 K CB 0.156 32.681 32.500 0.041 0.000 0.901 276 K HN 0.691 nan 8.250 nan 0.000 0.475 277 G N 2.118 110.992 108.800 0.124 0.000 2.601 277 G HA2 0.039 3.999 3.960 -0.000 0.000 0.080 277 G HA3 0.039 3.999 3.960 -0.000 0.000 0.080 277 G C -1.726 173.252 174.900 0.130 0.000 1.046 277 G CA -0.478 44.704 45.100 0.137 0.000 1.143 277 G HN 0.611 nan 8.290 nan 0.000 0.507 278 Q N -1.194 118.688 119.800 0.138 0.000 2.511 278 Q HA 0.782 5.122 4.340 -0.000 0.000 0.289 278 Q C -1.069 174.951 176.000 0.033 0.000 1.021 278 Q CA -0.935 54.928 55.803 0.100 0.000 0.785 278 Q CB 2.303 31.087 28.738 0.076 0.000 1.472 278 Q HN 0.735 nan 8.270 nan 0.000 0.411 279 M N 1.218 120.783 119.600 -0.059 0.000 2.364 279 M HA 0.465 4.945 4.480 -0.000 0.000 0.334 279 M C -1.476 174.629 176.300 -0.326 0.000 1.107 279 M CA -0.286 54.764 55.300 -0.416 0.000 0.988 279 M CB 2.014 34.197 32.600 -0.695 0.000 1.673 279 M HN 0.812 nan 8.290 nan 0.000 0.441 280 E N 4.416 124.366 120.200 -0.416 0.000 2.212 280 E HA 0.460 4.810 4.350 -0.000 0.000 0.268 280 E C -1.489 174.908 176.600 -0.337 0.000 0.902 280 E CA -0.731 55.510 56.400 -0.265 0.000 0.779 280 E CB 2.264 31.862 29.700 -0.171 0.000 1.172 280 E HN 0.669 nan 8.360 nan 0.000 0.409 281 L N 4.325 125.408 121.223 -0.233 0.000 2.255 281 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 281 L C -0.252 176.550 176.870 -0.114 0.000 1.046 281 L CA -0.462 54.259 54.840 -0.198 0.000 0.816 281 L CB 0.067 42.044 42.059 -0.137 0.000 1.197 281 L HN 0.369 nan 8.230 nan 0.000 0.427 282 I N 3.596 124.100 120.570 -0.110 0.000 2.337 282 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 282 I C 0.632 176.730 176.117 -0.030 0.000 1.046 282 I CA -0.339 60.918 61.300 -0.070 0.000 1.324 282 I CB 0.391 38.342 38.000 -0.082 0.000 1.409 282 I HN 0.719 nan 8.210 nan 0.000 0.494 283 N N 5.732 124.423 118.700 -0.016 0.000 2.714 283 N HA -0.189 4.551 4.740 -0.000 0.000 0.253 283 N C -1.651 173.873 175.510 0.024 0.000 1.024 283 N CA 0.724 53.777 53.050 0.005 0.000 0.726 283 N CB -0.710 37.782 38.487 0.009 0.000 0.908 283 N HN 0.577 nan 8.380 nan 0.000 0.542 284 L N -0.024 121.213 121.223 0.023 0.000 2.408 284 L HA 0.425 4.764 4.340 -0.000 0.000 0.268 284 L C 1.361 178.265 176.870 0.057 0.000 0.986 284 L CA -0.295 54.578 54.840 0.055 0.000 0.820 284 L CB 1.847 43.937 42.059 0.050 0.000 1.303 284 L HN 0.274 nan 8.230 nan 0.000 0.411 285 S N 0.788 116.539 115.700 0.086 0.000 2.441 285 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 285 S C 0.423 175.052 174.600 0.049 0.000 1.043 285 S CA 0.185 58.417 58.200 0.054 0.000 0.948 285 S CB 0.376 63.606 63.200 0.050 0.000 0.810 285 S HN 0.622 nan 8.310 nan 0.000 0.504 286 K N 0.039 120.515 120.400 0.128 0.000 2.532 286 K HA 0.675 4.995 4.320 -0.000 0.000 0.265 286 K C -2.237 174.589 176.600 0.377 0.000 0.948 286 K CA -0.547 55.831 56.287 0.151 0.000 0.842 286 K CB 2.119 34.561 32.500 -0.097 0.000 1.392 286 K HN 0.266 nan 8.250 nan 0.000 0.436 287 A N 2.616 125.667 122.820 0.386 0.000 2.488 287 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 287 A C -1.729 176.134 177.584 0.465 0.000 1.044 287 A CA -0.693 51.559 52.037 0.358 0.000 0.693 287 A CB 1.514 20.600 19.000 0.144 0.000 1.272 287 A HN 0.710 nan 8.150 nan 0.000 0.402 288 E N 1.122 121.495 120.200 0.289 0.000 2.185 288 E HA 0.558 4.908 4.350 -0.000 0.000 0.261 288 E C -1.822 174.819 176.600 0.067 0.000 0.879 288 E CA -0.096 56.467 56.400 0.271 0.000 0.756 288 E CB 1.936 31.747 29.700 0.185 0.000 1.152 288 E HN 0.505 nan 8.360 nan 0.000 0.416 289 F N 1.916 121.974 119.950 0.179 0.000 2.532 289 F HA 0.426 4.953 4.527 -0.000 0.000 0.321 289 F C 0.188 176.036 175.800 0.081 0.000 1.089 289 F CA -0.897 57.169 58.000 0.111 0.000 0.926 289 F CB 1.653 40.689 39.000 0.060 0.000 1.168 289 F HN -0.011 nan 8.300 nan 0.000 0.459 290 K N 4.941 125.447 120.400 0.178 0.000 2.559 290 K HA 0.451 4.771 4.320 -0.000 0.000 0.249 290 K C -1.030 175.568 176.600 -0.002 0.000 0.958 290 K CA -0.263 55.993 56.287 -0.052 0.000 0.901 290 K CB 2.214 34.599 32.500 -0.192 0.000 1.124 290 K HN 0.611 nan 8.250 nan 0.000 0.437 291 I N 3.892 124.464 120.570 0.003 0.000 2.353 291 I HA 0.167 4.337 4.170 -0.000 0.000 0.293 291 I C 0.267 176.447 176.117 0.104 0.000 0.992 291 I CA -0.465 60.903 61.300 0.114 0.000 1.268 291 I CB 0.936 39.013 38.000 0.129 0.000 1.387 291 I HN 0.298 nan 8.210 nan 0.000 0.478 292 K N 7.352 127.882 120.400 0.218 0.000 2.425 292 K HA 0.556 4.876 4.320 -0.000 0.000 0.259 292 K C -0.745 176.112 176.600 0.429 0.000 0.978 292 K CA -0.838 55.675 56.287 0.376 0.000 0.883 292 K CB 1.903 34.694 32.500 0.485 0.000 1.110 292 K HN 0.498 nan 8.250 nan 0.000 0.436 293 R N 2.760 123.556 120.500 0.493 0.000 2.437 293 R HA 0.221 4.560 4.340 -0.000 0.000 0.310 293 R C -0.813 175.751 176.300 0.440 0.000 0.955 293 R CA -0.665 55.703 56.100 0.447 0.000 0.851 293 R CB 1.552 32.024 30.300 0.286 0.000 1.161 293 R HN 0.603 nan 8.270 nan 0.000 0.446 294 K N 2.023 122.607 120.400 0.308 0.000 2.202 294 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 294 K C -1.251 175.433 176.600 0.140 0.000 1.010 294 K CA -0.116 56.250 56.287 0.130 0.000 0.940 294 K CB 1.219 33.579 32.500 -0.234 0.000 0.983 294 K HN 0.666 nan 8.250 nan 0.000 0.475 295 A N 3.332 126.247 122.820 0.158 0.000 2.414 295 A HA 0.208 4.528 4.320 -0.000 0.000 0.286 295 A C -0.079 177.611 177.584 0.177 0.000 1.073 295 A CA -0.738 51.387 52.037 0.147 0.000 0.727 295 A CB 0.910 19.989 19.000 0.132 0.000 1.215 295 A HN 0.895 nan 8.150 nan 0.000 0.430 296 D N 0.952 121.442 120.400 0.151 0.000 2.084 296 D HA -0.060 4.580 4.640 -0.000 0.000 0.194 296 D C -0.192 176.295 176.300 0.310 0.000 0.990 296 D CA 2.061 56.164 54.000 0.171 0.000 0.826 296 D CB 0.193 41.070 40.800 0.128 0.000 0.971 296 D HN 0.478 nan 8.370 nan 0.000 0.453 297 F N 0.651 120.695 119.950 0.157 0.000 2.529 297 F HA 0.407 4.934 4.527 -0.000 0.000 0.320 297 F C -0.639 175.188 175.800 0.044 0.000 1.118 297 F CA -0.576 57.528 58.000 0.173 0.000 0.915 297 F CB 1.525 40.587 39.000 0.105 0.000 1.161 297 F HN -0.379 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.495 119.914 -0.699 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.763 62.300 -0.895 0.000 1.235 298 V CB 0.000 31.221 31.823 -1.003 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556