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 1sid_1_D DATA FIRST_RESID 17 DATA SEQUENCE KACPRPAPVP KLLIKGGMEV LDLVTGPDSV TEIEAFLNPR MGQPPTPESL DATA SEQUENCE TEGGQYYGWS RGINLATSDT EDSPGNNTLP TWSMAKLQLP MLNEDLTCDT DATA SEQUENCE LQMWEAVSVK TEVVGSGSLL DVHGFNKPTD TVNTKGISTP VEGSQYHVFA DATA SEQUENCE VGGEPLDLQG LVTDARTKYK EEGVVTIKTI TKKDMVNKDQ VLNPISKAKL DATA SEQUENCE DKDGMYPVEI WHPDPAKNEN TRYFGNYTGG TTTPPVLQFT NTLTTVLLDE DATA SEQUENCE NGVGPLCKGE GLYLSCVDIM GWRVTRNYDV HHWRGLPRYF KITLRKRWVK DATA SEQUENCE NPYPMASLIS SLFNNMLPQV QGQPMEGENT QVEEVRVYDG 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.601 176.600 0.002 0.000 0.988 17 K CA 0.000 56.288 56.287 0.002 0.000 0.838 17 K CB 0.000 32.501 32.500 0.002 0.000 1.064 18 A N 1.359 124.181 122.820 0.002 0.000 1.877 18 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 18 A C 0.915 178.500 177.584 0.002 0.000 1.186 18 A CA 1.405 53.443 52.037 0.002 0.000 0.620 18 A CB -0.704 18.297 19.000 0.002 0.000 0.822 18 A HN 0.452 nan 8.150 nan 0.000 0.443 19 C N 1.601 120.902 119.300 0.002 0.000 2.482 19 C HA 0.446 4.906 4.460 -0.000 0.000 0.378 19 C C -2.180 172.812 174.990 0.002 0.000 1.284 19 C CA -1.231 57.788 59.018 0.002 0.000 1.826 19 C CB -0.187 27.554 27.740 0.002 0.000 2.473 19 C HN 0.386 nan 8.230 nan 0.000 0.562 20 P HA 0.115 nan 4.420 nan 0.000 0.267 20 P C -0.177 177.125 177.300 0.003 0.000 1.209 20 P CA 0.176 63.277 63.100 0.002 0.000 0.763 20 P CB 0.379 32.080 31.700 0.002 0.000 0.816 21 R N 3.747 124.249 120.500 0.003 0.000 2.265 21 R HA 0.468 4.808 4.340 -0.000 0.000 0.314 21 R C -2.401 173.902 176.300 0.004 0.000 1.053 21 R CA -1.636 54.466 56.100 0.004 0.000 0.931 21 R CB -0.857 29.446 30.300 0.004 0.000 1.024 21 R HN 0.277 nan 8.270 nan 0.000 0.457 22 P HA 0.141 nan 4.420 nan 0.000 0.274 22 P C -0.518 176.785 177.300 0.005 0.000 1.264 22 P CA -0.402 62.701 63.100 0.004 0.000 0.795 22 P CB 0.310 32.012 31.700 0.004 0.000 1.064 23 A N 0.566 123.389 122.820 0.005 0.000 2.346 23 A HA 0.483 4.803 4.320 -0.000 0.000 0.252 23 A C -2.030 175.558 177.584 0.007 0.000 1.089 23 A CA -0.656 51.385 52.037 0.006 0.000 0.797 23 A CB -1.426 17.577 19.000 0.006 0.000 1.047 23 A HN 0.432 nan 8.150 nan 0.000 0.494 24 P HA 0.642 nan 4.420 nan 0.000 0.282 24 P C -0.949 176.357 177.300 0.010 0.000 1.259 24 P CA -0.444 62.661 63.100 0.009 0.000 0.826 24 P CB 1.466 33.171 31.700 0.009 0.000 1.064 25 V N 0.439 120.360 119.914 0.011 0.000 3.155 25 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 25 V C -2.793 173.310 176.094 0.014 0.000 1.639 25 V CA -1.477 60.831 62.300 0.012 0.000 1.006 25 V CB 1.302 33.132 31.823 0.011 0.000 1.244 25 V HN 0.595 nan 8.190 nan 0.000 0.458 26 P HA 0.174 nan 4.420 nan 0.000 0.265 26 P C -0.957 176.354 177.300 0.017 0.000 1.187 26 P CA 0.008 63.119 63.100 0.018 0.000 0.766 26 P CB 0.394 32.107 31.700 0.021 0.000 0.820 27 K N 2.187 122.597 120.400 0.017 0.000 2.284 27 K HA 0.200 4.520 4.320 -0.000 0.000 0.287 27 K C 0.269 176.880 176.600 0.018 0.000 1.081 27 K CA -0.787 55.510 56.287 0.016 0.000 0.910 27 K CB 0.365 32.874 32.500 0.015 0.000 1.088 27 K HN 0.377 nan 8.250 nan 0.000 0.478 28 L N 4.085 125.318 121.223 0.018 0.000 2.461 28 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 28 L C 0.392 177.273 176.870 0.018 0.000 1.197 28 L CA 0.658 55.510 54.840 0.019 0.000 0.836 28 L CB 0.485 42.554 42.059 0.017 0.000 1.105 28 L HN 0.762 nan 8.230 nan 0.000 0.477 29 L N 4.900 126.135 121.223 0.020 0.000 2.467 29 L HA 0.435 4.775 4.340 -0.000 0.000 0.213 29 L C 0.223 177.103 176.870 0.017 0.000 1.053 29 L CA 0.067 54.919 54.840 0.019 0.000 0.847 29 L CB 0.510 42.583 42.059 0.023 0.000 1.075 29 L HN 0.683 nan 8.230 nan 0.000 0.479 30 I N -0.510 120.071 120.570 0.018 0.000 2.739 30 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 30 I C -1.682 174.444 176.117 0.014 0.000 1.582 30 I CA -0.615 60.695 61.300 0.015 0.000 1.035 30 I CB 1.896 39.906 38.000 0.015 0.000 1.432 30 I HN -0.134 nan 8.210 nan 0.000 0.444 31 K N 5.210 125.618 120.400 0.013 0.000 2.281 31 K HA 0.951 5.271 4.320 -0.000 0.000 0.242 31 K C -0.322 176.285 176.600 0.011 0.000 0.971 31 K CA 0.228 56.523 56.287 0.013 0.000 0.834 31 K CB 2.214 34.723 32.500 0.016 0.000 1.181 31 K HN 0.986 nan 8.250 nan 0.000 0.435 32 G N 0.445 109.251 108.800 0.010 0.000 2.403 32 G HA2 0.267 4.227 3.960 -0.000 0.000 0.223 32 G HA3 0.267 4.227 3.960 -0.000 0.000 0.223 32 G C -0.594 174.308 174.900 0.004 0.000 1.287 32 G CA -0.405 44.700 45.100 0.008 0.000 0.982 32 G HN 0.871 nan 8.290 nan 0.000 0.471 33 G N -1.679 107.119 108.800 -0.002 0.000 2.890 33 G HA2 0.517 4.477 3.960 -0.000 0.000 0.189 33 G HA3 0.517 4.477 3.960 -0.000 0.000 0.189 33 G C 1.234 176.115 174.900 -0.030 0.000 1.342 33 G CA 0.275 45.368 45.100 -0.012 0.000 1.026 33 G HN 0.460 nan 8.290 nan 0.000 0.579 34 M N 1.036 120.609 119.600 -0.045 0.000 2.149 34 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 34 M C 2.521 178.791 176.300 -0.050 0.000 1.064 34 M CA 1.389 56.650 55.300 -0.066 0.000 1.102 34 M CB -1.131 31.422 32.600 -0.079 0.000 1.369 34 M HN 0.785 nan 8.290 nan 0.000 0.408 35 E N 0.324 120.505 120.200 -0.032 0.000 2.118 35 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 35 E C 1.996 178.589 176.600 -0.013 0.000 0.992 35 E CA 1.491 57.880 56.400 -0.020 0.000 0.804 35 E CB -1.227 28.465 29.700 -0.012 0.000 0.741 35 E HN 0.324 nan 8.360 nan 0.000 0.458 36 V N 1.370 121.276 119.914 -0.014 0.000 2.370 36 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 36 V C 2.625 178.719 176.094 -0.000 0.000 1.068 36 V CA 1.771 64.068 62.300 -0.005 0.000 1.061 36 V CB -0.653 31.166 31.823 -0.007 0.000 0.656 36 V HN 0.147 nan 8.190 nan 0.000 0.455 37 L N 0.256 121.470 121.223 -0.016 0.000 1.997 37 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 37 L C 2.112 179.008 176.870 0.044 0.000 1.074 37 L CA 2.469 57.307 54.840 -0.003 0.000 0.763 37 L CB -1.154 40.875 42.059 -0.049 0.000 0.890 37 L HN 0.401 nan 8.230 nan 0.000 0.434 38 D N -0.410 120.007 120.400 0.027 0.000 2.133 38 D HA -0.159 4.481 4.640 -0.000 0.000 0.192 38 D C 0.928 177.250 176.300 0.037 0.000 1.001 38 D CA 1.293 55.313 54.000 0.034 0.000 0.844 38 D CB -0.636 40.174 40.800 0.017 0.000 0.944 38 D HN 0.320 nan 8.370 nan 0.000 0.447 39 L N -0.181 121.060 121.223 0.030 0.000 2.506 39 L HA 0.092 4.432 4.340 -0.000 0.000 0.281 39 L C -0.335 176.556 176.870 0.035 0.000 1.228 39 L CA -0.543 54.313 54.840 0.027 0.000 0.850 39 L CB 0.386 42.458 42.059 0.022 0.000 1.110 39 L HN -0.200 nan 8.230 nan 0.000 0.496 40 V N 4.513 124.442 119.914 0.025 0.000 2.387 40 V HA 0.114 4.234 4.120 -0.000 0.000 0.260 40 V C 1.630 177.735 176.094 0.019 0.000 1.054 40 V CA 0.309 62.622 62.300 0.022 0.000 0.967 40 V CB -0.440 31.389 31.823 0.009 0.000 1.036 40 V HN 1.161 nan 8.190 nan 0.000 0.481 41 T N 2.956 117.528 114.554 0.030 0.000 2.493 41 T HA -0.034 4.316 4.350 -0.000 0.000 0.256 41 T C 1.246 175.944 174.700 -0.004 0.000 1.195 41 T CA 1.549 63.667 62.100 0.030 0.000 1.183 41 T CB -0.543 68.361 68.868 0.060 0.000 0.863 41 T HN 1.517 nan 8.240 nan 0.000 0.418 42 G N 1.573 110.349 108.800 -0.039 0.000 2.254 42 G HA2 0.145 4.105 3.960 -0.000 0.000 0.193 42 G HA3 0.145 4.105 3.960 -0.000 0.000 0.193 42 G C -2.296 172.549 174.900 -0.092 0.000 1.233 42 G CA 0.133 45.209 45.100 -0.040 0.000 1.290 42 G HN 0.597 nan 8.290 nan 0.000 0.517 43 P HA 0.287 nan 4.420 nan 0.000 0.411 43 P C -0.074 177.150 177.300 -0.127 0.000 1.133 43 P CA 0.807 63.819 63.100 -0.146 0.000 1.549 43 P CB 1.531 33.193 31.700 -0.063 0.000 1.380 44 D N 0.149 120.516 120.400 -0.054 0.000 2.398 44 D HA 0.071 4.711 4.640 -0.000 0.000 0.210 44 D C -0.026 176.272 176.300 -0.004 0.000 1.094 44 D CA 0.287 54.271 54.000 -0.026 0.000 0.839 44 D CB 0.139 40.940 40.800 0.001 0.000 0.963 44 D HN 0.035 nan 8.370 nan 0.000 0.506 45 S N 1.627 117.322 115.700 -0.008 0.000 3.205 45 S HA 0.044 4.514 4.470 -0.000 0.000 0.381 45 S C 0.696 175.349 174.600 0.087 0.000 1.122 45 S CA -0.143 58.078 58.200 0.034 0.000 1.485 45 S CB -0.122 63.097 63.200 0.033 0.000 1.058 45 S HN 0.000 nan 8.310 nan 0.000 0.570 46 V N 3.827 123.790 119.914 0.080 0.000 2.649 46 V HA 0.355 4.475 4.120 -0.000 0.000 0.292 46 V C 0.697 176.857 176.094 0.110 0.000 1.055 46 V CA -0.457 61.906 62.300 0.104 0.000 1.023 46 V CB 1.008 32.873 31.823 0.069 0.000 0.992 46 V HN 0.792 nan 8.190 nan 0.000 0.480 47 T N 4.123 118.751 114.554 0.124 0.000 2.841 47 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 47 T C -0.569 174.131 174.700 0.001 0.000 1.000 47 T CA -0.572 61.557 62.100 0.049 0.000 0.977 47 T CB 1.444 70.307 68.868 -0.008 0.000 0.979 47 T HN 0.770 nan 8.240 nan 0.000 0.446 48 E N 2.375 122.566 120.200 -0.014 0.000 2.176 48 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 48 E C -0.787 175.784 176.600 -0.048 0.000 0.893 48 E CA -0.554 55.834 56.400 -0.020 0.000 0.761 48 E CB 1.748 31.451 29.700 0.005 0.000 1.133 48 E HN 0.493 nan 8.360 nan 0.000 0.409 49 I N 2.692 123.220 120.570 -0.071 0.000 2.447 49 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 49 I C -0.363 175.702 176.117 -0.088 0.000 1.023 49 I CA -0.666 60.582 61.300 -0.087 0.000 1.083 49 I CB 1.785 39.704 38.000 -0.135 0.000 1.245 49 I HN 0.378 nan 8.210 nan 0.000 0.434 50 E N 4.388 124.556 120.200 -0.053 0.000 2.231 50 E HA 0.836 5.186 4.350 -0.000 0.000 0.277 50 E C -0.499 176.113 176.600 0.020 0.000 0.999 50 E CA -0.236 56.124 56.400 -0.068 0.000 0.827 50 E CB 2.115 31.878 29.700 0.105 0.000 1.101 50 E HN 0.739 nan 8.360 nan 0.000 0.393 51 A N 1.703 124.562 122.820 0.064 0.000 2.457 51 A HA 0.746 5.066 4.320 -0.000 0.000 0.305 51 A C -1.813 176.036 177.584 0.442 0.000 1.110 51 A CA -0.709 51.422 52.037 0.157 0.000 0.616 51 A CB 0.645 19.590 19.000 -0.091 0.000 1.371 51 A HN 0.619 nan 8.150 nan 0.000 0.525 52 F N -2.873 117.205 119.950 0.213 0.000 2.858 52 F HA 0.838 5.365 4.527 -0.000 0.000 0.319 52 F C -2.361 173.568 175.800 0.214 0.000 1.166 52 F CA -1.198 57.016 58.000 0.356 0.000 0.899 52 F CB 0.625 39.796 39.000 0.284 0.000 1.332 52 F HN 0.510 nan 8.300 nan 0.000 0.461 53 L N 1.861 123.390 121.223 0.509 0.000 2.401 53 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 53 L C -0.922 176.193 176.870 0.409 0.000 0.991 53 L CA -0.951 54.063 54.840 0.290 0.000 0.818 53 L CB 1.877 44.093 42.059 0.261 0.000 1.321 53 L HN 0.771 nan 8.230 nan 0.000 0.413 54 N N 4.091 122.975 118.700 0.307 0.000 2.422 54 N HA 0.339 5.079 4.740 -0.000 0.000 0.266 54 N C -2.182 173.372 175.510 0.074 0.000 1.007 54 N CA -1.384 51.796 53.050 0.216 0.000 0.941 54 N CB 1.229 39.874 38.487 0.263 0.000 1.115 54 N HN 0.361 nan 8.380 nan 0.000 0.492 55 P HA -0.109 nan 4.420 nan 0.000 0.221 55 P C -0.937 176.284 177.300 -0.132 0.000 1.287 55 P CA 0.480 63.529 63.100 -0.084 0.000 1.317 55 P CB -0.278 31.330 31.700 -0.153 0.000 1.721 56 R N 3.819 124.290 120.500 -0.049 0.000 2.612 56 R HA 0.291 4.631 4.340 -0.000 0.000 0.273 56 R C 0.791 177.060 176.300 -0.051 0.000 1.376 56 R CA 0.038 56.121 56.100 -0.028 0.000 1.171 56 R CB -0.290 30.050 30.300 0.067 0.000 1.151 56 R HN 0.491 nan 8.270 nan 0.000 0.560 57 M N -0.200 119.340 119.600 -0.100 0.000 2.106 57 M HA 0.567 5.047 4.480 -0.000 0.000 0.288 57 M C 0.235 176.504 176.300 -0.051 0.000 0.941 57 M CA -0.517 54.699 55.300 -0.140 0.000 0.934 57 M CB 2.022 34.450 32.600 -0.286 0.000 1.551 57 M HN 0.507 nan 8.290 nan 0.000 0.437 58 G N 3.005 111.814 108.800 0.015 0.000 3.298 58 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 58 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 58 G C -0.420 174.583 174.900 0.172 0.000 1.681 58 G CA 0.305 45.474 45.100 0.114 0.000 1.094 58 G HN 0.939 nan 8.290 nan 0.000 0.575 59 Q N 3.884 123.832 119.800 0.248 0.000 2.295 59 Q HA 0.562 4.902 4.340 -0.000 0.000 0.259 59 Q C -1.950 174.269 176.000 0.364 0.000 0.976 59 Q CA -1.536 54.454 55.803 0.311 0.000 0.923 59 Q CB 1.477 30.470 28.738 0.426 0.000 1.185 59 Q HN 0.526 nan 8.270 nan 0.000 0.410 60 P HA 0.111 nan 4.420 nan 0.000 0.276 60 P C -2.314 175.134 177.300 0.247 0.000 1.252 60 P CA -1.309 61.968 63.100 0.295 0.000 0.802 60 P CB 0.882 32.678 31.700 0.160 0.000 1.035 61 P HA -0.238 nan 4.420 nan 0.000 0.213 61 P C 1.490 178.603 177.300 -0.312 0.000 1.170 61 P CA 2.468 65.221 63.100 -0.578 0.000 0.898 61 P CB -1.034 30.470 31.700 -0.327 0.000 0.787 62 T N -1.849 112.631 114.554 -0.124 0.000 2.635 62 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 62 T C -1.304 173.361 174.700 -0.058 0.000 1.058 62 T CA 1.225 63.283 62.100 -0.069 0.000 1.162 62 T CB -2.953 65.904 68.868 -0.020 0.000 0.859 62 T HN 0.234 nan 8.240 nan 0.000 0.449 63 P HA 0.267 nan 4.420 nan 0.000 0.267 63 P C 0.710 177.981 177.300 -0.049 0.000 1.328 63 P CA -0.123 62.965 63.100 -0.020 0.000 0.990 63 P CB 0.555 32.264 31.700 0.015 0.000 1.168 64 E N 0.927 121.094 120.200 -0.055 0.000 1.996 64 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 64 E C 0.649 177.224 176.600 -0.043 0.000 1.002 64 E CA 1.085 57.448 56.400 -0.061 0.000 0.840 64 E CB -0.634 29.037 29.700 -0.048 0.000 0.786 64 E HN 0.290 nan 8.360 nan 0.000 0.469 65 S N 0.732 116.412 115.700 -0.033 0.000 2.549 65 S HA 0.036 4.506 4.470 -0.000 0.000 0.286 65 S C 1.041 175.614 174.600 -0.044 0.000 1.314 65 S CA -0.390 57.794 58.200 -0.028 0.000 1.062 65 S CB 0.073 63.260 63.200 -0.022 0.000 0.865 65 S HN 0.222 nan 8.310 nan 0.000 0.498 66 L N 3.841 125.042 121.223 -0.037 0.000 2.933 66 L HA 0.241 4.581 4.340 -0.000 0.000 0.258 66 L C 1.163 177.979 176.870 -0.090 0.000 1.253 66 L CA -0.046 54.753 54.840 -0.068 0.000 1.096 66 L CB -1.624 40.423 42.059 -0.021 0.000 1.432 66 L HN 0.752 nan 8.230 nan 0.000 0.418 67 T N -4.639 109.867 114.554 -0.080 0.000 3.176 67 T HA 0.058 4.408 4.350 -0.000 0.000 0.259 67 T C 1.461 176.118 174.700 -0.072 0.000 0.978 67 T CA 0.309 62.371 62.100 -0.063 0.000 1.050 67 T CB -0.011 68.839 68.868 -0.031 0.000 1.136 67 T HN 0.475 nan 8.240 nan 0.000 0.465 68 E N 1.688 121.851 120.200 -0.061 0.000 2.102 68 E HA 0.153 4.503 4.350 -0.000 0.000 0.190 68 E C 2.225 178.786 176.600 -0.064 0.000 0.971 68 E CA 0.993 57.366 56.400 -0.045 0.000 0.821 68 E CB -0.551 29.134 29.700 -0.025 0.000 0.777 68 E HN 0.532 nan 8.360 nan 0.000 0.460 69 G N 0.511 109.256 108.800 -0.092 0.000 3.042 69 G HA2 0.214 4.174 3.960 -0.000 0.000 0.212 69 G HA3 0.214 4.174 3.960 -0.000 0.000 0.212 69 G C 1.217 175.914 174.900 -0.337 0.000 1.166 69 G CA 0.104 45.142 45.100 -0.103 0.000 0.767 69 G HN 0.457 nan 8.290 nan 0.000 0.546 70 G N -0.100 108.458 108.800 -0.404 0.000 2.219 70 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 70 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 70 G C 0.595 175.029 174.900 -0.775 0.000 0.991 70 G CA 0.703 45.374 45.100 -0.714 0.000 0.685 70 G HN 0.630 nan 8.290 nan 0.000 0.531 71 Q N -2.262 117.313 119.800 -0.374 0.000 2.410 71 Q HA -0.205 4.135 4.340 -0.000 0.000 0.369 71 Q C 0.427 176.539 176.000 0.187 0.000 1.342 71 Q CA 1.052 56.836 55.803 -0.033 0.000 1.133 71 Q CB -1.610 27.181 28.738 0.089 0.000 1.288 71 Q HN 0.757 nan 8.270 nan 0.000 0.320 72 Y N -1.126 119.362 120.300 0.312 0.000 2.458 72 Y HA 0.088 4.638 4.550 -0.000 0.000 0.256 72 Y C 0.488 176.747 175.900 0.598 0.000 1.159 72 Y CA -1.192 57.151 58.100 0.405 0.000 1.261 72 Y CB 0.045 38.678 38.460 0.288 0.000 1.119 72 Y HN 0.466 nan 8.280 nan 0.000 0.524 73 Y N 2.489 123.056 120.300 0.444 0.000 2.863 73 Y HA 0.229 4.779 4.550 -0.000 0.000 0.359 73 Y C 1.102 177.177 175.900 0.291 0.000 1.312 73 Y CA 0.967 59.249 58.100 0.302 0.000 1.650 73 Y CB -0.384 38.190 38.460 0.190 0.000 1.201 73 Y HN 0.426 nan 8.280 nan 0.000 0.531 74 G N 5.078 113.822 108.800 -0.093 0.000 2.545 74 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.279 74 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.279 74 G C -0.977 173.861 174.900 -0.103 0.000 1.131 74 G CA -0.160 44.754 45.100 -0.310 0.000 1.100 74 G HN 0.665 nan 8.290 nan 0.000 0.525 75 W N -0.225 121.107 121.300 0.054 0.000 4.150 75 W HA 0.368 5.028 4.660 -0.000 0.000 0.264 75 W C 0.327 176.958 176.519 0.187 0.000 1.296 75 W CA -0.809 56.614 57.345 0.130 0.000 1.270 75 W CB 0.852 30.434 29.460 0.204 0.000 1.214 75 W HN 0.526 nan 8.180 nan 0.000 0.538 76 S N 3.306 119.299 115.700 0.487 0.000 2.552 76 S HA 0.104 4.574 4.470 -0.000 0.000 0.289 76 S C 1.346 176.203 174.600 0.429 0.000 1.304 76 S CA -0.150 58.308 58.200 0.430 0.000 1.063 76 S CB 1.686 65.344 63.200 0.763 0.000 0.848 76 S HN 0.441 nan 8.310 nan 0.000 0.499 77 R N 1.691 122.342 120.500 0.250 0.000 2.070 77 R HA -0.012 4.328 4.340 -0.000 0.000 0.233 77 R C 1.017 177.114 176.300 -0.337 0.000 1.137 77 R CA 1.267 57.380 56.100 0.022 0.000 0.945 77 R CB -0.208 30.133 30.300 0.069 0.000 0.845 77 R HN 0.826 nan 8.270 nan 0.000 0.430 78 G N -0.535 108.201 108.800 -0.106 0.000 2.733 78 G HA2 0.284 4.244 3.960 -0.000 0.000 0.297 78 G HA3 0.284 4.244 3.960 -0.000 0.000 0.297 78 G C -1.229 173.690 174.900 0.031 0.000 1.452 78 G CA -0.810 44.154 45.100 -0.227 0.000 0.940 78 G HN -0.058 nan 8.290 nan 0.000 0.547 79 I N 2.440 123.051 120.570 0.068 0.000 2.494 79 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 79 I C 0.607 176.712 176.117 -0.022 0.000 1.106 79 I CA -0.176 61.140 61.300 0.027 0.000 1.369 79 I CB 0.557 38.506 38.000 -0.086 0.000 1.410 79 I HN 0.510 nan 8.210 nan 0.000 0.523 80 N N 6.792 125.493 118.700 0.002 0.000 2.408 80 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 80 N C -0.129 175.355 175.510 -0.044 0.000 1.064 80 N CA -0.507 52.531 53.050 -0.020 0.000 0.952 80 N CB 1.166 39.659 38.487 0.009 0.000 1.093 80 N HN 0.436 nan 8.380 nan 0.000 0.490 81 L N 2.470 123.652 121.223 -0.068 0.000 2.777 81 L HA 0.580 4.920 4.340 -0.000 0.000 0.195 81 L C 0.392 177.218 176.870 -0.073 0.000 1.190 81 L CA -0.187 54.604 54.840 -0.082 0.000 0.933 81 L CB 0.466 42.466 42.059 -0.097 0.000 1.758 81 L HN 0.619 nan 8.230 nan 0.000 0.515 82 A N -1.549 121.225 122.820 -0.077 0.000 2.435 82 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 82 A C 0.422 177.967 177.584 -0.066 0.000 1.147 82 A CA -0.146 51.849 52.037 -0.071 0.000 0.775 82 A CB 1.089 20.044 19.000 -0.074 0.000 1.340 82 A HN 0.651 nan 8.150 nan 0.000 0.427 83 T N 0.136 114.655 114.554 -0.059 0.000 2.668 83 T HA 0.244 4.594 4.350 -0.000 0.000 0.258 83 T C 0.645 175.315 174.700 -0.050 0.000 1.051 83 T CA 1.915 63.984 62.100 -0.052 0.000 1.155 83 T CB -0.206 68.634 68.868 -0.045 0.000 0.864 83 T HN 1.408 nan 8.240 nan 0.000 0.413 84 S N -1.552 114.119 115.700 -0.049 0.000 2.785 84 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 84 S C -0.340 174.235 174.600 -0.042 0.000 0.918 84 S CA 0.172 58.345 58.200 -0.045 0.000 0.866 84 S CB 0.246 63.423 63.200 -0.039 0.000 1.087 84 S HN 0.393 nan 8.310 nan 0.000 0.472 85 D N 1.538 121.914 120.400 -0.040 0.000 4.054 85 D HA -0.293 4.347 4.640 -0.000 0.000 0.490 85 D C 1.580 177.858 176.300 -0.037 0.000 1.378 85 D CA 3.382 57.360 54.000 -0.036 0.000 1.393 85 D CB -0.624 40.159 40.800 -0.028 0.000 0.330 85 D HN 0.686 nan 8.370 nan 0.000 0.823 86 T N -0.997 113.537 114.554 -0.033 0.000 2.759 86 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 86 T C 0.506 175.182 174.700 -0.039 0.000 1.042 86 T CA 1.795 63.877 62.100 -0.032 0.000 1.140 86 T CB -0.093 68.760 68.868 -0.027 0.000 0.864 86 T HN 0.344 nan 8.240 nan 0.000 0.455 87 E N 0.754 120.927 120.200 -0.044 0.000 2.216 87 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 87 E C -1.869 174.693 176.600 -0.065 0.000 0.880 87 E CA -0.719 55.650 56.400 -0.052 0.000 0.765 87 E CB 1.019 30.693 29.700 -0.044 0.000 1.174 87 E HN 0.139 nan 8.360 nan 0.000 0.417 88 D N 3.250 123.600 120.400 -0.084 0.000 2.402 88 D HA 0.200 4.840 4.640 -0.000 0.000 0.252 88 D C -1.752 174.467 176.300 -0.134 0.000 1.294 88 D CA -0.324 53.612 54.000 -0.106 0.000 0.948 88 D CB 1.560 42.285 40.800 -0.127 0.000 1.202 88 D HN 0.218 nan 8.370 nan 0.000 0.561 89 S N 4.126 119.764 115.700 -0.104 0.000 2.478 89 S HA 0.559 5.029 4.470 -0.000 0.000 0.312 89 S C -1.913 172.637 174.600 -0.083 0.000 1.094 89 S CA -1.545 56.594 58.200 -0.100 0.000 1.081 89 S CB 1.643 64.809 63.200 -0.057 0.000 1.007 89 S HN 0.218 nan 8.310 nan 0.000 0.475 90 P HA 0.215 nan 4.420 nan 0.000 0.205 90 P C 0.200 177.527 177.300 0.045 0.000 1.203 90 P CA 1.162 64.255 63.100 -0.012 0.000 0.926 90 P CB -0.060 31.659 31.700 0.032 0.000 0.767 91 G N -1.036 107.807 108.800 0.071 0.000 3.393 91 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.676 91 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.676 91 G C 0.074 175.041 174.900 0.112 0.000 1.224 91 G CA -0.521 44.624 45.100 0.076 0.000 1.109 91 G HN -0.049 nan 8.290 nan 0.000 0.519 92 N N 0.589 119.352 118.700 0.104 0.000 2.417 92 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 92 N C 1.839 177.417 175.510 0.113 0.000 1.027 92 N CA 1.548 54.664 53.050 0.111 0.000 0.891 92 N CB -0.011 38.530 38.487 0.090 0.000 0.956 92 N HN 0.837 nan 8.380 nan 0.000 0.442 93 N N -2.384 116.387 118.700 0.119 0.000 2.234 93 N HA 0.095 4.835 4.740 -0.000 0.000 0.227 93 N C -0.083 175.526 175.510 0.166 0.000 1.151 93 N CA 0.030 53.160 53.050 0.133 0.000 0.865 93 N CB 0.485 39.054 38.487 0.137 0.000 1.066 93 N HN -0.101 nan 8.380 nan 0.000 0.515 94 T N 0.815 115.478 114.554 0.182 0.000 3.086 94 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 94 T C 0.248 175.142 174.700 0.323 0.000 1.074 94 T CA 0.152 62.413 62.100 0.267 0.000 0.988 94 T CB 0.200 69.193 68.868 0.208 0.000 0.988 94 T HN 0.179 nan 8.240 nan 0.000 0.530 95 L N 3.313 124.645 121.223 0.182 0.000 2.342 95 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 95 L C -2.503 174.332 176.870 -0.059 0.000 0.997 95 L CA -2.378 52.521 54.840 0.098 0.000 0.838 95 L CB 1.930 44.075 42.059 0.143 0.000 1.224 95 L HN -0.190 nan 8.230 nan 0.000 0.416 96 P HA 0.163 nan 4.420 nan 0.000 0.271 96 P C -0.773 176.389 177.300 -0.231 0.000 1.216 96 P CA -0.127 62.753 63.100 -0.367 0.000 0.771 96 P CB 1.001 32.260 31.700 -0.735 0.000 0.864 97 T N -0.389 114.071 114.554 -0.155 0.000 2.907 97 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 97 T C -0.635 174.046 174.700 -0.031 0.000 1.043 97 T CA -0.749 61.330 62.100 -0.036 0.000 1.003 97 T CB 0.600 69.504 68.868 0.060 0.000 1.084 97 T HN 0.229 nan 8.240 nan 0.000 0.483 98 W N 2.325 123.662 121.300 0.061 0.000 2.435 98 W HA 0.272 4.932 4.660 -0.000 0.000 0.337 98 W C 0.387 176.950 176.519 0.074 0.000 1.300 98 W CA 0.482 57.867 57.345 0.068 0.000 1.298 98 W CB 0.199 29.696 29.460 0.061 0.000 1.217 98 W HN 0.601 nan 8.180 nan 0.000 0.565 99 S N 5.134 121.000 115.700 0.278 0.000 2.489 99 S HA 0.797 5.267 4.470 -0.000 0.000 0.291 99 S C -0.313 174.444 174.600 0.262 0.000 1.151 99 S CA -0.931 57.397 58.200 0.213 0.000 1.082 99 S CB 1.431 64.714 63.200 0.138 0.000 1.019 99 S HN 0.419 nan 8.310 nan 0.000 0.492 100 M N 0.974 120.674 119.600 0.168 0.000 2.895 100 M HA 0.923 5.403 4.480 -0.000 0.000 0.271 100 M C -1.730 174.576 176.300 0.010 0.000 1.174 100 M CA -0.700 54.663 55.300 0.106 0.000 0.816 100 M CB 0.838 33.508 32.600 0.118 0.000 1.647 100 M HN 0.789 nan 8.290 nan 0.000 0.506 101 A N 0.589 123.372 122.820 -0.063 0.000 2.586 101 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 101 A C -1.973 175.478 177.584 -0.221 0.000 1.086 101 A CA -0.748 51.208 52.037 -0.136 0.000 0.665 101 A CB 1.537 20.431 19.000 -0.177 0.000 1.279 101 A HN 1.090 nan 8.150 nan 0.000 0.423 102 K N 1.457 121.681 120.400 -0.293 0.000 2.507 102 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 102 K C -1.351 175.029 176.600 -0.367 0.000 0.943 102 K CA -0.640 55.365 56.287 -0.469 0.000 0.808 102 K CB 0.951 33.033 32.500 -0.697 0.000 1.142 102 K HN 0.566 nan 8.250 nan 0.000 0.426 103 L N 3.356 124.371 121.223 -0.347 0.000 2.371 103 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 103 L C -0.015 176.692 176.870 -0.271 0.000 1.124 103 L CA 0.039 54.712 54.840 -0.278 0.000 0.816 103 L CB 1.163 43.065 42.059 -0.263 0.000 1.129 103 L HN 0.758 nan 8.230 nan 0.000 0.448 104 Q N 2.843 122.510 119.800 -0.222 0.000 2.400 104 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 104 Q C -0.935 174.954 176.000 -0.186 0.000 1.008 104 Q CA -0.350 55.343 55.803 -0.184 0.000 0.841 104 Q CB 0.990 29.644 28.738 -0.139 0.000 1.220 104 Q HN 0.406 nan 8.270 nan 0.000 0.474 105 L N 5.606 126.699 121.223 -0.217 0.000 2.479 105 L HA 0.570 4.910 4.340 -0.000 0.000 0.248 105 L C -1.882 174.959 176.870 -0.050 0.000 1.205 105 L CA -1.506 53.156 54.840 -0.298 0.000 0.817 105 L CB 0.123 41.760 42.059 -0.704 0.000 1.162 105 L HN 0.646 nan 8.230 nan 0.000 0.486 106 P HA 0.304 nan 4.420 nan 0.000 0.281 106 P C -1.003 176.466 177.300 0.282 0.000 1.281 106 P CA -0.808 62.394 63.100 0.170 0.000 0.811 106 P CB 0.635 32.452 31.700 0.194 0.000 1.154 107 M N 0.513 120.205 119.600 0.153 0.000 2.274 107 M HA 0.266 4.746 4.480 -0.000 0.000 0.344 107 M C -0.593 175.721 176.300 0.024 0.000 1.161 107 M CA -0.469 54.887 55.300 0.094 0.000 1.126 107 M CB 0.360 32.987 32.600 0.045 0.000 1.522 107 M HN 0.119 nan 8.290 nan 0.000 0.461 108 L N 2.264 123.437 121.223 -0.085 0.000 2.805 108 L HA 0.516 4.856 4.340 -0.000 0.000 0.242 108 L C -0.196 176.583 176.870 -0.153 0.000 1.180 108 L CA -0.351 54.364 54.840 -0.209 0.000 1.001 108 L CB 0.770 42.551 42.059 -0.463 0.000 1.864 108 L HN 0.730 nan 8.230 nan 0.000 0.551 109 N N -1.399 117.175 118.700 -0.209 0.000 2.478 109 N HA 0.618 5.358 4.740 -0.000 0.000 0.275 109 N C -1.205 174.299 175.510 -0.011 0.000 1.221 109 N CA -0.760 52.236 53.050 -0.089 0.000 0.979 109 N CB 1.271 39.723 38.487 -0.058 0.000 1.202 109 N HN 0.564 nan 8.380 nan 0.000 0.564 110 E N -1.088 119.189 120.200 0.128 0.000 2.442 110 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 110 E C -1.687 175.049 176.600 0.226 0.000 1.002 110 E CA -0.825 55.717 56.400 0.237 0.000 0.864 110 E CB 1.715 31.489 29.700 0.123 0.000 1.573 110 E HN 0.352 nan 8.360 nan 0.000 0.456 111 D N 0.497 120.980 120.400 0.138 0.000 2.634 111 D HA 0.118 4.758 4.640 -0.000 0.000 0.236 111 D C 0.059 176.359 176.300 0.001 0.000 1.323 111 D CA -0.192 53.829 54.000 0.036 0.000 0.884 111 D CB 0.831 41.600 40.800 -0.052 0.000 1.496 111 D HN 0.408 nan 8.370 nan 0.000 0.525 112 L N 1.198 122.429 121.223 0.015 0.000 2.349 112 L HA -0.070 4.270 4.340 -0.000 0.000 0.220 112 L C 2.420 179.282 176.870 -0.012 0.000 1.130 112 L CA 1.546 56.390 54.840 0.006 0.000 0.791 112 L CB -0.970 41.095 42.059 0.011 0.000 0.918 112 L HN 0.309 nan 8.230 nan 0.000 0.444 113 T N -2.132 112.408 114.554 -0.023 0.000 2.777 113 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 113 T C 1.468 176.136 174.700 -0.053 0.000 1.040 113 T CA 1.583 63.663 62.100 -0.034 0.000 1.141 113 T CB -0.454 68.391 68.868 -0.039 0.000 0.868 113 T HN 0.449 nan 8.240 nan 0.000 0.444 114 C N 1.221 120.473 119.300 -0.079 0.000 2.778 114 C HA 0.376 4.836 4.460 -0.000 0.000 0.294 114 C C 0.831 175.763 174.990 -0.096 0.000 1.331 114 C CA -1.284 57.669 59.018 -0.108 0.000 1.741 114 C CB -1.573 26.060 27.740 -0.178 0.000 2.106 114 C HN 0.620 nan 8.230 nan 0.000 0.603 115 D N 1.308 121.675 120.400 -0.055 0.000 2.782 115 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 115 D C 0.327 176.609 176.300 -0.030 0.000 1.163 115 D CA 1.348 55.331 54.000 -0.028 0.000 0.680 115 D CB -0.317 40.466 40.800 -0.028 0.000 1.062 115 D HN 0.568 nan 8.370 nan 0.000 0.425 116 T N -0.112 114.409 114.554 -0.056 0.000 2.771 116 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 116 T C -0.374 174.437 174.700 0.185 0.000 0.982 116 T CA -0.748 61.317 62.100 -0.059 0.000 0.978 116 T CB 0.888 69.521 68.868 -0.391 0.000 0.930 116 T HN 0.228 nan 8.240 nan 0.000 0.447 117 L N 4.140 125.551 121.223 0.312 0.000 2.333 117 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 117 L C -0.403 176.709 176.870 0.404 0.000 1.010 117 L CA -0.812 54.224 54.840 0.327 0.000 0.818 117 L CB 2.083 44.232 42.059 0.150 0.000 1.306 117 L HN 0.650 nan 8.230 nan 0.000 0.430 118 Q N 4.413 124.220 119.800 0.012 0.000 2.331 118 Q HA 0.599 4.939 4.340 -0.000 0.000 0.267 118 Q C -1.280 174.516 176.000 -0.339 0.000 1.006 118 Q CA -0.675 54.850 55.803 -0.464 0.000 0.818 118 Q CB 1.707 29.757 28.738 -1.146 0.000 1.276 118 Q HN 0.642 nan 8.270 nan 0.000 0.450 119 M N 0.536 119.969 119.600 -0.279 0.000 2.658 119 M HA 0.546 5.026 4.480 -0.000 0.000 0.295 119 M C -1.385 174.775 176.300 -0.234 0.000 1.248 119 M CA -0.975 54.194 55.300 -0.218 0.000 0.843 119 M CB 1.636 34.211 32.600 -0.042 0.000 1.749 119 M HN 0.418 nan 8.290 nan 0.000 0.464 120 W N 1.431 122.699 121.300 -0.054 0.000 2.368 120 W HA 0.301 4.961 4.660 -0.000 0.000 0.316 120 W C 0.137 176.644 176.519 -0.019 0.000 1.375 120 W CA 0.337 57.657 57.345 -0.043 0.000 1.261 120 W CB 0.453 29.895 29.460 -0.030 0.000 1.298 120 W HN 0.555 nan 8.180 nan 0.000 0.539 121 E N 2.874 123.231 120.200 0.261 0.000 2.191 121 E HA 0.538 4.888 4.350 -0.000 0.000 0.263 121 E C -0.828 175.872 176.600 0.167 0.000 0.881 121 E CA -0.704 55.792 56.400 0.161 0.000 0.757 121 E CB 1.243 30.994 29.700 0.085 0.000 1.147 121 E HN 0.475 nan 8.360 nan 0.000 0.414 122 A N 3.518 126.417 122.820 0.131 0.000 2.327 122 A HA 0.406 4.726 4.320 -0.000 0.000 0.283 122 A C 0.356 177.998 177.584 0.097 0.000 1.127 122 A CA -0.407 51.696 52.037 0.109 0.000 0.810 122 A CB 1.166 20.226 19.000 0.100 0.000 1.066 122 A HN 0.516 nan 8.150 nan 0.000 0.492 123 V N 1.513 121.481 119.914 0.090 0.000 3.050 123 V HA 0.136 4.256 4.120 -0.000 0.000 0.223 123 V C 1.237 177.380 176.094 0.082 0.000 1.162 123 V CA 1.453 63.801 62.300 0.080 0.000 1.247 123 V CB -0.078 31.787 31.823 0.071 0.000 1.125 123 V HN 1.022 nan 8.190 nan 0.000 0.508 124 S N -0.900 114.846 115.700 0.075 0.000 2.806 124 S HA 0.843 5.313 4.470 -0.000 0.000 0.315 124 S C -0.897 173.751 174.600 0.080 0.000 1.127 124 S CA -0.508 57.736 58.200 0.073 0.000 0.918 124 S CB 2.162 65.393 63.200 0.052 0.000 1.240 124 S HN 0.586 nan 8.310 nan 0.000 0.552 125 V N 0.188 120.145 119.914 0.071 0.000 2.971 125 V HA 0.436 4.556 4.120 -0.000 0.000 0.281 125 V C -2.148 173.960 176.094 0.022 0.000 1.470 125 V CA -0.671 61.672 62.300 0.071 0.000 0.966 125 V CB 1.991 33.913 31.823 0.166 0.000 1.156 125 V HN 1.032 nan 8.190 nan 0.000 0.441 126 K N 2.945 123.333 120.400 -0.019 0.000 2.156 126 K HA 0.826 5.146 4.320 -0.000 0.000 0.254 126 K C -0.721 175.799 176.600 -0.133 0.000 0.950 126 K CA -0.597 55.663 56.287 -0.046 0.000 0.849 126 K CB 2.175 34.691 32.500 0.026 0.000 1.100 126 K HN 0.743 nan 8.250 nan 0.000 0.434 127 T N 0.470 114.893 114.554 -0.219 0.000 2.841 127 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 127 T C -1.911 172.640 174.700 -0.249 0.000 1.166 127 T CA -0.610 61.249 62.100 -0.401 0.000 1.007 127 T CB 1.661 70.007 68.868 -0.869 0.000 1.253 127 T HN 0.692 nan 8.240 nan 0.000 0.511 128 E N 1.125 121.184 120.200 -0.235 0.000 2.422 128 E HA 0.487 4.837 4.350 -0.000 0.000 0.289 128 E C -1.956 174.551 176.600 -0.156 0.000 0.985 128 E CA -0.616 55.689 56.400 -0.158 0.000 0.812 128 E CB 1.927 31.599 29.700 -0.046 0.000 1.226 128 E HN 0.443 nan 8.360 nan 0.000 0.419 129 V N 4.023 123.828 119.914 -0.182 0.000 2.370 129 V HA 0.378 4.498 4.120 -0.000 0.000 0.283 129 V C 0.089 176.136 176.094 -0.079 0.000 1.023 129 V CA -0.577 61.634 62.300 -0.147 0.000 0.857 129 V CB 1.200 32.901 31.823 -0.204 0.000 0.985 129 V HN 0.468 nan 8.190 nan 0.000 0.443 130 V N 2.099 122.009 119.914 -0.007 0.000 2.732 130 V HA 1.028 5.148 4.120 -0.000 0.000 0.310 130 V C 0.936 177.065 176.094 0.057 0.000 1.053 130 V CA 0.146 62.516 62.300 0.116 0.000 0.957 130 V CB 1.018 32.860 31.823 0.031 0.000 1.018 130 V HN 1.184 nan 8.190 nan 0.000 0.452 131 G N 1.611 110.508 108.800 0.161 0.000 2.205 131 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.180 131 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.180 131 G C 0.769 175.709 174.900 0.067 0.000 1.004 131 G CA 0.331 45.470 45.100 0.064 0.000 0.670 131 G HN 0.932 nan 8.290 nan 0.000 0.496 132 S N 0.534 116.291 115.700 0.095 0.000 2.365 132 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 132 S C 2.586 177.237 174.600 0.084 0.000 1.039 132 S CA 2.150 60.324 58.200 -0.044 0.000 1.033 132 S CB -0.729 62.208 63.200 -0.440 0.000 0.887 132 S HN 1.424 nan 8.310 nan 0.000 0.447 133 G N 1.240 110.178 108.800 0.231 0.000 2.475 133 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 133 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 133 G C 1.491 176.428 174.900 0.061 0.000 1.125 133 G CA 1.332 46.512 45.100 0.134 0.000 0.755 133 G HN 0.606 nan 8.290 nan 0.000 0.565 134 S N 0.031 115.757 115.700 0.044 0.000 2.440 134 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 134 S C 2.034 176.648 174.600 0.022 0.000 1.010 134 S CA 0.771 58.983 58.200 0.020 0.000 0.972 134 S CB -0.177 63.016 63.200 -0.010 0.000 0.774 134 S HN 0.094 nan 8.310 nan 0.000 0.501 135 L N 1.240 122.476 121.223 0.020 0.000 2.610 135 L HA 0.266 4.606 4.340 -0.000 0.000 0.232 135 L C 1.595 178.477 176.870 0.021 0.000 1.149 135 L CA 0.700 55.554 54.840 0.023 0.000 0.872 135 L CB -1.299 40.768 42.059 0.012 0.000 0.992 135 L HN 0.446 nan 8.230 nan 0.000 0.447 136 L N -1.034 120.201 121.223 0.019 0.000 2.529 136 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 136 L C 0.956 177.823 176.870 -0.005 0.000 1.113 136 L CA 0.061 54.912 54.840 0.018 0.000 0.861 136 L CB 0.035 42.114 42.059 0.032 0.000 1.012 136 L HN 0.196 nan 8.230 nan 0.000 0.461 137 D N 1.538 121.905 120.400 -0.055 0.000 2.342 137 D HA 0.046 4.686 4.640 -0.000 0.000 0.260 137 D C 0.698 176.849 176.300 -0.247 0.000 1.278 137 D CA 0.037 53.899 54.000 -0.230 0.000 0.910 137 D CB 1.553 42.184 40.800 -0.281 0.000 1.079 137 D HN 0.042 nan 8.370 nan 0.000 0.496 138 V N 2.682 122.494 119.914 -0.170 0.000 3.271 138 V HA 0.147 4.267 4.120 -0.000 0.000 0.327 138 V C 0.988 177.083 176.094 0.003 0.000 1.389 138 V CA -0.385 61.886 62.300 -0.048 0.000 1.156 138 V CB -0.785 31.056 31.823 0.031 0.000 1.103 138 V HN 0.500 nan 8.190 nan 0.000 0.453 139 H N 1.247 120.294 119.070 -0.038 0.000 3.109 139 H HA 0.731 5.287 4.556 -0.000 0.000 0.190 139 H C 1.017 176.267 175.328 -0.131 0.000 1.535 139 H CA -0.128 55.858 56.048 -0.103 0.000 1.670 139 H CB -0.512 29.192 29.762 -0.096 0.000 1.373 139 H HN 0.557 nan 8.280 nan 0.000 0.920 140 G N -0.408 108.368 108.800 -0.039 0.000 2.888 140 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.441 140 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.441 140 G C -0.995 173.776 174.900 -0.215 0.000 1.461 140 G CA -0.110 44.923 45.100 -0.111 0.000 0.897 140 G HN 0.453 nan 8.290 nan 0.000 0.547 141 F N 2.422 122.378 119.950 0.010 0.000 2.509 141 F HA 0.376 4.903 4.527 -0.000 0.000 0.344 141 F C 0.981 176.766 175.800 -0.025 0.000 1.197 141 F CA -1.302 56.697 58.000 -0.003 0.000 1.294 141 F CB -0.266 38.733 39.000 -0.001 0.000 1.643 141 F HN 0.429 nan 8.300 nan 0.000 0.596 142 N N 1.313 120.216 118.700 0.338 0.000 2.477 142 N HA 0.288 5.028 4.740 -0.000 0.000 0.284 142 N C -0.452 175.190 175.510 0.219 0.000 1.182 142 N CA -0.986 52.166 53.050 0.170 0.000 0.949 142 N CB 1.305 39.844 38.487 0.087 0.000 1.204 142 N HN 0.178 nan 8.380 nan 0.000 0.526 143 K N 0.918 121.363 120.400 0.076 0.000 2.527 143 K HA 0.077 4.397 4.320 -0.000 0.000 0.278 143 K C -2.321 174.345 176.600 0.109 0.000 0.981 143 K CA -0.475 55.839 56.287 0.046 0.000 1.009 143 K CB 0.209 32.700 32.500 -0.015 0.000 0.895 143 K HN 0.330 nan 8.250 nan 0.000 0.493 144 P HA 0.206 nan 4.420 nan 0.000 0.287 144 P C 0.180 177.525 177.300 0.075 0.000 1.292 144 P CA -0.644 62.532 63.100 0.127 0.000 0.879 144 P CB 1.081 32.892 31.700 0.185 0.000 1.214 145 T N -1.119 113.474 114.554 0.066 0.000 2.531 145 T HA -0.244 4.106 4.350 -0.000 0.000 0.261 145 T C 0.501 175.225 174.700 0.040 0.000 1.141 145 T CA 1.967 64.097 62.100 0.049 0.000 1.176 145 T CB -1.116 67.778 68.868 0.045 0.000 0.863 145 T HN 0.598 nan 8.240 nan 0.000 0.424 146 D N 1.258 121.683 120.400 0.041 0.000 2.347 146 D HA 0.276 4.916 4.640 -0.000 0.000 0.235 146 D C 1.186 177.505 176.300 0.033 0.000 1.149 146 D CA 0.043 54.062 54.000 0.031 0.000 0.850 146 D CB 1.137 41.955 40.800 0.029 0.000 1.061 146 D HN 0.290 nan 8.370 nan 0.000 0.487 147 T N 0.314 114.878 114.554 0.017 0.000 2.976 147 T HA -0.075 4.275 4.350 -0.000 0.000 0.257 147 T C 1.939 176.633 174.700 -0.010 0.000 1.051 147 T CA 0.725 62.825 62.100 0.000 0.000 1.141 147 T CB -0.436 68.422 68.868 -0.016 0.000 0.881 147 T HN 0.241 nan 8.240 nan 0.000 0.461 148 V N 3.507 123.418 119.914 -0.005 0.000 2.225 148 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 148 V C 1.839 177.930 176.094 -0.006 0.000 1.055 148 V CA 2.153 64.448 62.300 -0.008 0.000 1.032 148 V CB -0.853 30.969 31.823 -0.001 0.000 0.655 148 V HN 0.591 nan 8.190 nan 0.000 0.458 149 N N -0.475 118.228 118.700 0.006 0.000 2.346 149 N HA 0.069 4.809 4.740 -0.000 0.000 0.225 149 N C 0.346 175.872 175.510 0.026 0.000 1.144 149 N CA 0.636 53.693 53.050 0.011 0.000 0.837 149 N CB 0.221 38.716 38.487 0.014 0.000 1.069 149 N HN 0.655 nan 8.380 nan 0.000 0.487 150 T N -0.037 114.531 114.554 0.024 0.000 3.558 150 T HA -0.214 4.136 4.350 -0.000 0.000 0.391 150 T C 0.327 175.087 174.700 0.100 0.000 0.766 150 T CA 1.268 63.401 62.100 0.055 0.000 1.951 150 T CB -0.876 68.022 68.868 0.050 0.000 1.743 150 T HN 0.293 nan 8.240 nan 0.000 0.688 151 K N -0.637 119.808 120.400 0.075 0.000 2.349 151 K HA 0.865 5.185 4.320 -0.000 0.000 0.243 151 K C 1.003 177.641 176.600 0.063 0.000 1.058 151 K CA 0.300 56.628 56.287 0.069 0.000 0.871 151 K CB 1.563 34.090 32.500 0.044 0.000 1.337 151 K HN 0.413 nan 8.250 nan 0.000 0.469 152 G N 0.087 108.916 108.800 0.048 0.000 2.936 152 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.237 152 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.237 152 G C -1.161 173.764 174.900 0.042 0.000 1.403 152 G CA -0.192 44.933 45.100 0.042 0.000 1.011 152 G HN 0.392 nan 8.290 nan 0.000 0.568 153 I N 0.922 121.522 120.570 0.050 0.000 2.647 153 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 153 I C 0.137 176.290 176.117 0.059 0.000 1.078 153 I CA -0.618 60.711 61.300 0.048 0.000 1.048 153 I CB 1.835 39.862 38.000 0.046 0.000 1.239 153 I HN 0.416 nan 8.210 nan 0.000 0.421 154 S N 3.733 119.460 115.700 0.045 0.000 2.701 154 S HA 0.122 4.592 4.470 -0.000 0.000 0.317 154 S C 0.189 174.824 174.600 0.057 0.000 1.149 154 S CA -0.121 58.118 58.200 0.066 0.000 1.052 154 S CB -0.512 62.696 63.200 0.013 0.000 1.257 154 S HN 0.639 nan 8.310 nan 0.000 0.532 155 T N 7.489 122.085 114.554 0.070 0.000 2.437 155 T HA -0.063 4.287 4.350 -0.000 0.000 0.212 155 T C -1.596 173.144 174.700 0.068 0.000 1.046 155 T CA -0.180 61.959 62.100 0.066 0.000 1.191 155 T CB -0.145 68.764 68.868 0.070 0.000 1.010 155 T HN 0.505 nan 8.240 nan 0.000 0.462 156 P HA 0.167 nan 4.420 nan 0.000 0.288 156 P C -0.176 177.184 177.300 0.101 0.000 1.291 156 P CA -0.488 62.654 63.100 0.069 0.000 0.766 156 P CB 0.470 32.202 31.700 0.053 0.000 1.242 157 V N -0.330 119.645 119.914 0.102 0.000 2.775 157 V HA 0.239 4.359 4.120 -0.000 0.000 0.299 157 V C 0.769 176.916 176.094 0.088 0.000 1.062 157 V CA 0.404 62.776 62.300 0.120 0.000 1.063 157 V CB 0.020 31.904 31.823 0.101 0.000 0.994 157 V HN 0.536 nan 8.190 nan 0.000 0.483 158 E N 1.073 121.336 120.200 0.105 0.000 2.454 158 E HA 0.654 5.004 4.350 -0.000 0.000 0.279 158 E C -0.131 176.458 176.600 -0.018 0.000 1.029 158 E CA -0.234 56.216 56.400 0.084 0.000 0.831 158 E CB 2.478 32.274 29.700 0.161 0.000 1.405 158 E HN 1.107 nan 8.360 nan 0.000 0.463 159 G N 0.465 109.267 108.800 0.004 0.000 2.566 159 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.599 159 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.599 159 G C -0.603 174.153 174.900 -0.241 0.000 1.292 159 G CA -0.458 44.609 45.100 -0.053 0.000 0.922 159 G HN 0.401 nan 8.290 nan 0.000 0.514 160 S N 1.377 116.951 115.700 -0.210 0.000 2.575 160 S HA 0.379 4.849 4.470 -0.000 0.000 0.295 160 S C 0.688 175.183 174.600 -0.174 0.000 1.267 160 S CA 0.877 59.015 58.200 -0.103 0.000 1.074 160 S CB 0.445 63.763 63.200 0.198 0.000 0.829 160 S HN 0.746 nan 8.310 nan 0.000 0.497 161 Q N 2.005 121.755 119.800 -0.084 0.000 2.359 161 Q HA 0.725 5.065 4.340 -0.000 0.000 0.275 161 Q C -1.392 174.619 176.000 0.020 0.000 1.082 161 Q CA -0.982 54.758 55.803 -0.106 0.000 0.849 161 Q CB 1.873 30.559 28.738 -0.087 0.000 1.377 161 Q HN 0.655 nan 8.270 nan 0.000 0.452 162 Y N 0.229 120.285 120.300 -0.407 0.000 2.424 162 Y HA 0.350 4.899 4.550 -0.000 0.000 0.323 162 Y C -1.927 173.641 175.900 -0.554 0.000 1.174 162 Y CA -0.482 57.473 58.100 -0.242 0.000 1.060 162 Y CB 1.819 40.236 38.460 -0.071 0.000 1.314 162 Y HN 0.777 nan 8.280 nan 0.000 0.439 163 H N 5.004 124.086 119.070 0.019 0.000 2.947 163 H HA 0.763 5.319 4.556 -0.000 0.000 0.354 163 H C -1.563 173.763 175.328 -0.003 0.000 1.085 163 H CA -0.813 55.264 56.048 0.048 0.000 1.253 163 H CB 2.081 31.850 29.762 0.013 0.000 1.757 163 H HN 0.526 nan 8.280 nan 0.000 0.523 164 V N 3.514 123.582 119.914 0.258 0.000 3.147 164 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 164 V C -1.338 175.133 176.094 0.627 0.000 1.209 164 V CA -0.839 61.684 62.300 0.373 0.000 1.023 164 V CB 2.929 34.922 31.823 0.283 0.000 1.059 164 V HN 0.720 nan 8.190 nan 0.000 0.435 165 F N 1.333 121.562 119.950 0.464 0.000 2.773 165 F HA 0.996 5.523 4.527 -0.000 0.000 0.314 165 F C -0.827 175.320 175.800 0.578 0.000 1.160 165 F CA -0.629 57.679 58.000 0.513 0.000 0.920 165 F CB 1.197 40.442 39.000 0.409 0.000 1.323 165 F HN 0.926 nan 8.300 nan 0.000 0.457 166 A N 0.805 123.813 122.820 0.313 0.000 2.608 166 A HA 0.764 5.084 4.320 -0.000 0.000 0.292 166 A C -2.345 175.409 177.584 0.283 0.000 1.066 166 A CA -0.676 51.430 52.037 0.115 0.000 0.676 166 A CB 1.606 20.657 19.000 0.086 0.000 1.277 166 A HN 1.387 nan 8.150 nan 0.000 0.413 167 V N 0.902 120.947 119.914 0.217 0.000 2.483 167 V HA 0.803 4.923 4.120 -0.000 0.000 0.297 167 V C 0.513 176.681 176.094 0.125 0.000 1.027 167 V CA 0.251 62.681 62.300 0.216 0.000 0.855 167 V CB 1.398 33.389 31.823 0.279 0.000 0.995 167 V HN 1.580 nan 8.190 nan 0.000 0.424 168 G N 2.157 111.023 108.800 0.111 0.000 2.680 168 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 168 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 168 G C 0.288 175.247 174.900 0.099 0.000 1.355 168 G CA -0.078 45.054 45.100 0.053 0.000 0.903 168 G HN 0.897 nan 8.290 nan 0.000 0.474 169 G N -0.913 107.894 108.800 0.011 0.000 3.434 169 G HA2 0.519 4.479 3.960 -0.000 0.000 0.258 169 G HA3 0.519 4.479 3.960 -0.000 0.000 0.258 169 G C 0.155 174.966 174.900 -0.149 0.000 1.128 169 G CA 0.230 45.367 45.100 0.061 0.000 0.792 169 G HN 0.860 nan 8.290 nan 0.000 0.539 170 E N -0.749 119.069 120.200 -0.637 0.000 2.403 170 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 170 E C -3.261 172.517 176.600 -1.370 0.000 1.101 170 E CA -1.936 53.776 56.400 -1.147 0.000 0.856 170 E CB 0.928 30.341 29.700 -0.478 0.000 1.303 170 E HN -0.052 nan 8.360 nan 0.000 0.441 171 P HA -0.047 nan 4.420 nan 0.000 0.270 171 P C -0.019 177.055 177.300 -0.378 0.000 1.227 171 P CA -0.406 62.369 63.100 -0.541 0.000 0.788 171 P CB 0.791 32.329 31.700 -0.270 0.000 0.926 172 L N 2.204 123.246 121.223 -0.302 0.000 2.360 172 L HA 0.136 4.476 4.340 -0.000 0.000 0.276 172 L C -0.431 176.216 176.870 -0.373 0.000 1.121 172 L CA 0.078 54.723 54.840 -0.325 0.000 0.845 172 L CB 0.033 41.859 42.059 -0.387 0.000 1.143 172 L HN 0.340 nan 8.230 nan 0.000 0.452 173 D N 5.344 125.568 120.400 -0.293 0.000 2.255 173 D HA 0.587 5.227 4.640 -0.000 0.000 0.249 173 D C -0.755 175.383 176.300 -0.270 0.000 1.078 173 D CA -0.084 53.761 54.000 -0.258 0.000 0.896 173 D CB 1.342 42.044 40.800 -0.163 0.000 1.194 173 D HN 0.292 nan 8.370 nan 0.000 0.429 174 L N -0.819 120.266 121.223 -0.231 0.000 2.518 174 L HA 0.510 4.850 4.340 -0.000 0.000 0.257 174 L C -0.801 176.129 176.870 0.100 0.000 0.980 174 L CA -1.063 53.699 54.840 -0.131 0.000 0.837 174 L CB 0.859 42.766 42.059 -0.255 0.000 1.410 174 L HN 0.299 nan 8.230 nan 0.000 0.410 175 Q N -0.019 119.898 119.800 0.194 0.000 2.306 175 Q HA 0.796 5.136 4.340 -0.000 0.000 0.265 175 Q C -0.643 175.552 176.000 0.325 0.000 1.022 175 Q CA -0.605 55.360 55.803 0.271 0.000 0.853 175 Q CB 2.363 31.183 28.738 0.137 0.000 1.327 175 Q HN 1.076 nan 8.270 nan 0.000 0.449 176 G N 2.404 111.265 108.800 0.101 0.000 2.372 176 G HA2 0.583 4.543 3.960 -0.000 0.000 0.323 176 G HA3 0.583 4.543 3.960 -0.000 0.000 0.323 176 G C -1.403 173.393 174.900 -0.174 0.000 1.152 176 G CA -0.246 44.620 45.100 -0.390 0.000 0.906 176 G HN 0.349 nan 8.290 nan 0.000 0.460 177 L N 1.534 122.731 121.223 -0.043 0.000 2.393 177 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 177 L C 0.000 176.879 176.870 0.015 0.000 1.002 177 L CA -0.993 53.832 54.840 -0.026 0.000 0.818 177 L CB 1.813 43.841 42.059 -0.052 0.000 1.369 177 L HN 0.484 nan 8.230 nan 0.000 0.412 178 V N -0.396 119.512 119.914 -0.010 0.000 3.103 178 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 178 V C 0.322 176.429 176.094 0.022 0.000 1.322 178 V CA 0.339 62.649 62.300 0.018 0.000 1.063 178 V CB 2.339 34.174 31.823 0.020 0.000 1.090 178 V HN 0.951 nan 8.190 nan 0.000 0.462 179 T N -0.550 114.026 114.554 0.036 0.000 3.538 179 T HA 0.216 4.566 4.350 -0.000 0.000 0.204 179 T C 0.059 174.768 174.700 0.015 0.000 0.870 179 T CA 0.507 62.620 62.100 0.021 0.000 1.727 179 T CB -0.391 68.491 68.868 0.024 0.000 1.685 179 T HN 0.621 nan 8.240 nan 0.000 0.454 180 D N 1.336 121.742 120.400 0.010 0.000 2.325 180 D HA 0.545 5.185 4.640 -0.000 0.000 0.251 180 D C 0.766 177.070 176.300 0.007 0.000 1.196 180 D CA -0.100 53.898 54.000 -0.004 0.000 0.866 180 D CB 1.090 41.874 40.800 -0.027 0.000 1.101 180 D HN 0.473 nan 8.370 nan 0.000 0.476 181 A N 4.088 126.913 122.820 0.009 0.000 2.248 181 A HA -0.095 4.225 4.320 -0.000 0.000 0.210 181 A C 1.810 179.402 177.584 0.015 0.000 1.174 181 A CA 0.826 52.876 52.037 0.021 0.000 0.750 181 A CB -0.072 18.936 19.000 0.014 0.000 0.780 181 A HN 0.536 nan 8.150 nan 0.000 0.478 182 R N -0.696 119.797 120.500 -0.012 0.000 2.189 182 R HA 0.072 4.412 4.340 -0.000 0.000 0.203 182 R C 0.324 176.582 176.300 -0.069 0.000 1.012 182 R CA 0.504 56.587 56.100 -0.028 0.000 1.015 182 R CB -0.583 29.697 30.300 -0.033 0.000 0.938 182 R HN 0.281 nan 8.270 nan 0.000 0.472 183 T N 2.628 117.108 114.554 -0.124 0.000 2.588 183 T HA -0.105 4.245 4.350 -0.000 0.000 0.236 183 T C 0.136 174.626 174.700 -0.350 0.000 1.027 183 T CA 0.797 62.709 62.100 -0.313 0.000 1.167 183 T CB 0.051 68.596 68.868 -0.538 0.000 1.014 183 T HN -0.025 nan 8.240 nan 0.000 0.476 184 K N 3.862 124.085 120.400 -0.295 0.000 2.480 184 K HA 0.213 4.533 4.320 -0.000 0.000 0.241 184 K C -0.285 176.209 176.600 -0.177 0.000 1.261 184 K CA -0.053 56.131 56.287 -0.170 0.000 1.193 184 K CB -0.448 31.992 32.500 -0.100 0.000 1.598 184 K HN 0.475 nan 8.250 nan 0.000 0.278 185 Y N 0.715 121.027 120.300 0.019 0.000 2.550 185 Y HA 0.000 4.550 4.550 -0.000 0.000 0.343 185 Y C 0.624 176.541 175.900 0.028 0.000 1.245 185 Y CA -0.141 57.976 58.100 0.029 0.000 1.462 185 Y CB 0.509 38.990 38.460 0.036 0.000 1.340 185 Y HN 0.094 nan 8.280 nan 0.000 0.604 186 K N 2.306 122.830 120.400 0.206 0.000 2.292 186 K HA 0.059 4.379 4.320 -0.000 0.000 0.290 186 K C 0.779 177.451 176.600 0.120 0.000 1.083 186 K CA -0.113 56.246 56.287 0.119 0.000 0.918 186 K CB 0.072 32.629 32.500 0.094 0.000 1.089 186 K HN 0.625 nan 8.250 nan 0.000 0.473 187 E N 0.632 120.891 120.200 0.099 0.000 2.501 187 E HA -0.199 4.151 4.350 -0.000 0.000 0.203 187 E C -0.191 176.438 176.600 0.049 0.000 1.072 187 E CA 0.748 57.196 56.400 0.079 0.000 0.885 187 E CB 0.110 29.850 29.700 0.066 0.000 0.813 187 E HN 0.367 nan 8.360 nan 0.000 0.556 188 E N 0.060 120.288 120.200 0.046 0.000 2.158 188 E HA 0.376 4.726 4.350 -0.000 0.000 0.271 188 E C 0.025 176.640 176.600 0.026 0.000 0.911 188 E CA 0.208 56.624 56.400 0.028 0.000 0.767 188 E CB 1.384 31.101 29.700 0.027 0.000 1.120 188 E HN 0.207 nan 8.360 nan 0.000 0.405 189 G N 2.018 110.821 108.800 0.005 0.000 2.204 189 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.244 189 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.244 189 G C -0.309 174.587 174.900 -0.006 0.000 1.062 189 G CA 0.162 45.263 45.100 0.002 0.000 0.798 189 G HN 0.820 nan 8.290 nan 0.000 0.496 190 V N -1.806 118.087 119.914 -0.036 0.000 3.314 190 V HA 0.621 4.741 4.120 -0.000 0.000 0.285 190 V C -1.145 174.882 176.094 -0.111 0.000 1.630 190 V CA -0.146 62.120 62.300 -0.057 0.000 1.054 190 V CB 2.272 34.101 31.823 0.010 0.000 1.191 190 V HN 0.897 nan 8.190 nan 0.000 0.472 191 V N 2.628 122.454 119.914 -0.146 0.000 2.349 191 V HA 0.622 4.742 4.120 -0.000 0.000 0.284 191 V C 0.103 176.305 176.094 0.181 0.000 1.014 191 V CA -0.227 61.993 62.300 -0.133 0.000 0.826 191 V CB 1.042 32.534 31.823 -0.551 0.000 1.009 191 V HN 0.988 nan 8.190 nan 0.000 0.431 192 T N 2.865 117.508 114.554 0.148 0.000 2.923 192 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 192 T C 1.413 176.310 174.700 0.328 0.000 0.995 192 T CA -0.601 61.586 62.100 0.145 0.000 0.985 192 T CB 1.579 70.457 68.868 0.016 0.000 1.114 192 T HN 0.327 nan 8.240 nan 0.000 0.548 193 I N 0.359 121.057 120.570 0.213 0.000 2.208 193 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 193 I C 2.375 178.604 176.117 0.187 0.000 1.097 193 I CA 1.212 62.655 61.300 0.240 0.000 1.363 193 I CB -1.333 36.682 38.000 0.025 0.000 1.051 193 I HN 0.601 nan 8.210 nan 0.000 0.413 194 K N 1.003 121.481 120.400 0.130 0.000 2.057 194 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 194 K C 1.751 178.410 176.600 0.098 0.000 1.049 194 K CA 1.905 58.254 56.287 0.103 0.000 0.931 194 K CB -1.960 30.596 32.500 0.094 0.000 0.714 194 K HN 0.374 nan 8.250 nan 0.000 0.440 195 T N 1.126 115.744 114.554 0.106 0.000 2.996 195 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 195 T C 1.609 176.351 174.700 0.071 0.000 1.126 195 T CA 1.302 63.446 62.100 0.072 0.000 1.103 195 T CB -0.119 68.780 68.868 0.052 0.000 0.870 195 T HN 0.312 nan 8.240 nan 0.000 0.528 196 I N -0.530 120.109 120.570 0.115 0.000 3.746 196 I HA 0.278 4.448 4.170 -0.000 0.000 0.262 196 I C 0.782 176.953 176.117 0.091 0.000 1.153 196 I CA 0.381 61.740 61.300 0.099 0.000 1.395 196 I CB 0.170 38.245 38.000 0.125 0.000 1.589 196 I HN -0.027 nan 8.210 nan 0.000 0.441 197 T N 2.005 116.627 114.554 0.115 0.000 2.870 197 T HA 0.106 4.456 4.350 -0.000 0.000 0.300 197 T C 0.670 175.410 174.700 0.068 0.000 0.989 197 T CA -0.352 61.797 62.100 0.083 0.000 1.139 197 T CB 0.285 69.203 68.868 0.083 0.000 0.920 197 T HN 0.098 nan 8.240 nan 0.000 0.537 198 K N 3.929 124.358 120.400 0.050 0.000 2.668 198 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 198 K C 0.316 176.941 176.600 0.041 0.000 1.016 198 K CA 0.418 56.730 56.287 0.043 0.000 1.131 198 K CB -0.269 32.250 32.500 0.032 0.000 0.891 198 K HN 0.590 nan 8.250 nan 0.000 0.499 199 K N -0.323 120.104 120.400 0.046 0.000 2.263 199 K HA 0.282 4.602 4.320 -0.000 0.000 0.249 199 K C -0.802 175.827 176.600 0.048 0.000 1.076 199 K CA -0.866 55.445 56.287 0.041 0.000 0.884 199 K CB 1.242 33.762 32.500 0.034 0.000 1.394 199 K HN -0.161 nan 8.250 nan 0.000 0.476 200 D N 1.158 121.583 120.400 0.041 0.000 2.283 200 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 200 D C 0.180 176.504 176.300 0.041 0.000 1.072 200 D CA -0.093 53.934 54.000 0.045 0.000 0.929 200 D CB 0.870 41.692 40.800 0.037 0.000 1.182 200 D HN 0.304 nan 8.370 nan 0.000 0.433 201 M N 0.334 119.961 119.600 0.046 0.000 2.228 201 M HA 0.127 4.607 4.480 -0.000 0.000 0.303 201 M C 0.019 176.334 176.300 0.025 0.000 1.099 201 M CA 0.227 55.548 55.300 0.035 0.000 1.171 201 M CB 0.288 32.912 32.600 0.041 0.000 1.412 201 M HN 0.037 nan 8.290 nan 0.000 0.447 202 V N -0.148 119.776 119.914 0.017 0.000 3.130 202 V HA 0.254 4.374 4.120 -0.000 0.000 0.310 202 V C 0.607 176.706 176.094 0.008 0.000 1.158 202 V CA -0.998 61.309 62.300 0.013 0.000 1.029 202 V CB 1.677 33.508 31.823 0.013 0.000 1.057 202 V HN 0.946 nan 8.190 nan 0.000 0.436 203 N N 1.798 120.502 118.700 0.006 0.000 2.091 203 N HA -0.273 4.467 4.740 -0.000 0.000 0.193 203 N C 1.223 176.734 175.510 0.001 0.000 1.021 203 N CA 2.098 55.150 53.050 0.003 0.000 0.862 203 N CB -0.489 37.999 38.487 0.002 0.000 1.018 203 N HN 0.791 nan 8.380 nan 0.000 0.429 204 K N 0.534 120.936 120.400 0.003 0.000 2.059 204 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 204 K C 1.540 178.138 176.600 -0.004 0.000 1.050 204 K CA 2.127 58.415 56.287 0.001 0.000 0.927 204 K CB -0.267 32.236 32.500 0.006 0.000 0.714 204 K HN 0.250 nan 8.250 nan 0.000 0.447 205 D N 0.428 120.826 120.400 -0.005 0.000 2.158 205 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 205 D C 1.731 178.016 176.300 -0.024 0.000 0.995 205 D CA 1.058 55.046 54.000 -0.019 0.000 0.846 205 D CB -0.146 40.640 40.800 -0.023 0.000 0.941 205 D HN 0.246 nan 8.370 nan 0.000 0.456 206 Q N 0.018 119.811 119.800 -0.012 0.000 2.443 206 Q HA -0.134 4.206 4.340 -0.000 0.000 0.213 206 Q C 1.390 177.381 176.000 -0.015 0.000 0.982 206 Q CA 1.175 56.972 55.803 -0.009 0.000 0.894 206 Q CB 0.259 28.995 28.738 -0.003 0.000 0.947 206 Q HN 0.458 nan 8.270 nan 0.000 0.480 207 V N -4.278 115.626 119.914 -0.017 0.000 3.415 207 V HA 0.295 4.415 4.120 -0.000 0.000 0.204 207 V C -0.129 175.950 176.094 -0.025 0.000 1.365 207 V CA -0.219 62.069 62.300 -0.021 0.000 1.310 207 V CB 0.685 32.500 31.823 -0.013 0.000 1.231 207 V HN 0.103 nan 8.190 nan 0.000 0.538 208 L N 2.585 123.799 121.223 -0.016 0.000 2.409 208 L HA 0.605 4.945 4.340 -0.000 0.000 0.262 208 L C -1.076 175.794 176.870 -0.001 0.000 1.346 208 L CA -0.054 54.779 54.840 -0.012 0.000 0.848 208 L CB 0.725 42.779 42.059 -0.009 0.000 1.006 208 L HN 0.419 nan 8.230 nan 0.000 0.505 209 N N 3.365 122.065 118.700 -0.000 0.000 2.402 209 N HA 0.387 5.127 4.740 -0.000 0.000 0.252 209 N C -1.927 173.600 175.510 0.028 0.000 1.118 209 N CA -2.067 50.991 53.050 0.012 0.000 0.945 209 N CB 1.517 40.011 38.487 0.011 0.000 1.147 209 N HN 0.268 nan 8.380 nan 0.000 0.495 210 P HA -0.056 nan 4.420 nan 0.000 0.225 210 P C 0.701 178.028 177.300 0.044 0.000 1.148 210 P CA 0.706 63.826 63.100 0.033 0.000 0.779 210 P CB 0.303 32.016 31.700 0.022 0.000 0.780 211 I N -1.839 118.759 120.570 0.046 0.000 2.703 211 I HA -0.051 4.119 4.170 -0.000 0.000 0.259 211 I C 0.996 177.168 176.117 0.091 0.000 1.151 211 I CA 1.060 62.394 61.300 0.056 0.000 1.470 211 I CB -1.033 36.995 38.000 0.047 0.000 1.112 211 I HN -0.265 nan 8.210 nan 0.000 0.437 212 S N 2.968 118.725 115.700 0.095 0.000 4.085 212 S HA 0.170 4.640 4.470 -0.000 0.000 0.189 212 S C 0.236 174.993 174.600 0.261 0.000 1.392 212 S CA -0.029 58.260 58.200 0.150 0.000 0.972 212 S CB -0.885 62.342 63.200 0.045 0.000 1.482 212 S HN 0.227 nan 8.310 nan 0.000 0.446 213 K N 1.090 121.646 120.400 0.261 0.000 2.375 213 K HA 0.822 5.142 4.320 -0.000 0.000 0.249 213 K C -0.187 176.502 176.600 0.147 0.000 0.942 213 K CA -0.628 55.806 56.287 0.246 0.000 0.806 213 K CB 2.208 34.768 32.500 0.100 0.000 1.227 213 K HN 0.334 nan 8.250 nan 0.000 0.430 214 A N 1.589 124.387 122.820 -0.038 0.000 3.005 214 A HA 0.705 5.025 4.320 -0.000 0.000 0.282 214 A C -1.351 176.035 177.584 -0.329 0.000 1.218 214 A CA -0.517 51.361 52.037 -0.265 0.000 0.703 214 A CB 1.209 19.844 19.000 -0.608 0.000 1.387 214 A HN 0.437 nan 8.150 nan 0.000 0.592 215 K N -0.470 119.687 120.400 -0.406 0.000 2.409 215 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 215 K C -0.680 175.533 176.600 -0.645 0.000 1.036 215 K CA -0.595 55.448 56.287 -0.407 0.000 0.871 215 K CB 1.668 34.022 32.500 -0.243 0.000 1.374 215 K HN 0.500 nan 8.250 nan 0.000 0.459 216 L N 2.639 123.519 121.223 -0.571 0.000 2.737 216 L HA -0.009 4.331 4.340 -0.000 0.000 0.236 216 L C 0.587 177.301 176.870 -0.259 0.000 1.219 216 L CA 0.344 54.774 54.840 -0.683 0.000 1.021 216 L CB -0.480 41.279 42.059 -0.499 0.000 1.291 216 L HN 0.649 nan 8.230 nan 0.000 0.470 217 D N -0.352 119.991 120.400 -0.095 0.000 2.170 217 D HA -0.260 4.380 4.640 -0.000 0.000 0.193 217 D C 1.358 177.740 176.300 0.136 0.000 1.004 217 D CA 1.516 55.549 54.000 0.056 0.000 0.860 217 D CB 0.190 41.019 40.800 0.047 0.000 0.931 217 D HN 0.135 nan 8.370 nan 0.000 0.448 218 K N -0.260 120.334 120.400 0.324 0.000 2.879 218 K HA 0.487 4.807 4.320 -0.000 0.000 0.287 218 K C -0.268 176.474 176.600 0.237 0.000 0.988 218 K CA 0.112 56.524 56.287 0.208 0.000 1.528 218 K CB 0.039 32.563 32.500 0.041 0.000 2.046 218 K HN 0.359 nan 8.250 nan 0.000 0.785 219 D N -3.738 116.786 120.400 0.207 0.000 2.755 219 D HA 0.295 4.935 4.640 -0.000 0.000 0.277 219 D C -0.497 175.908 176.300 0.174 0.000 1.261 219 D CA -0.103 54.024 54.000 0.213 0.000 0.759 219 D CB 0.366 41.240 40.800 0.123 0.000 1.279 219 D HN 0.463 nan 8.370 nan 0.000 0.420 220 G N 0.471 109.383 108.800 0.187 0.000 2.471 220 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.301 220 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.301 220 G C 0.439 175.392 174.900 0.088 0.000 0.902 220 G CA 1.515 46.694 45.100 0.131 0.000 1.002 220 G HN 0.454 nan 8.290 nan 0.000 0.509 221 M N -2.295 117.356 119.600 0.084 0.000 1.957 221 M HA 0.360 4.840 4.480 -0.000 0.000 0.281 221 M C -0.032 176.206 176.300 -0.103 0.000 1.076 221 M CA -0.175 55.067 55.300 -0.097 0.000 1.083 221 M CB 0.676 33.082 32.600 -0.323 0.000 1.933 221 M HN 0.125 nan 8.290 nan 0.000 0.667 222 Y N 3.166 123.519 120.300 0.088 0.000 2.452 222 Y HA 0.404 4.954 4.550 -0.000 0.000 0.348 222 Y C -2.137 173.950 175.900 0.312 0.000 0.985 222 Y CA -2.427 55.771 58.100 0.163 0.000 1.214 222 Y CB -0.166 38.291 38.460 -0.005 0.000 1.136 222 Y HN 0.093 nan 8.280 nan 0.000 0.523 223 P HA 0.017 nan 4.420 nan 0.000 0.275 223 P C 0.536 177.943 177.300 0.178 0.000 1.227 223 P CA -0.053 63.151 63.100 0.173 0.000 0.781 223 P CB 2.154 33.888 31.700 0.057 0.000 0.906 224 V N 2.555 122.415 119.914 -0.091 0.000 2.809 224 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 224 V C 2.510 178.442 176.094 -0.270 0.000 1.080 224 V CA 1.694 63.828 62.300 -0.276 0.000 1.102 224 V CB -1.412 30.005 31.823 -0.675 0.000 0.705 224 V HN 0.649 nan 8.190 nan 0.000 0.475 225 E N 0.176 120.277 120.200 -0.165 0.000 2.267 225 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 225 E C 1.913 178.434 176.600 -0.132 0.000 0.998 225 E CA 1.401 57.750 56.400 -0.085 0.000 0.830 225 E CB 0.039 29.771 29.700 0.053 0.000 0.751 225 E HN 0.667 nan 8.360 nan 0.000 0.491 226 I N -1.393 119.016 120.570 -0.269 0.000 3.132 226 I HA 0.066 4.236 4.170 -0.000 0.000 0.255 226 I C 0.231 175.896 176.117 -0.753 0.000 1.118 226 I CA -0.206 60.777 61.300 -0.528 0.000 1.463 226 I CB -0.006 37.504 38.000 -0.817 0.000 1.356 226 I HN 0.026 nan 8.210 nan 0.000 0.463 227 W N 2.318 123.500 121.300 -0.197 0.000 2.316 227 W HA 0.384 5.044 4.660 -0.000 0.000 0.321 227 W C -0.025 176.293 176.519 -0.335 0.000 1.203 227 W CA -0.077 57.161 57.345 -0.178 0.000 1.214 227 W CB 0.369 29.800 29.460 -0.049 0.000 1.169 227 W HN 0.019 nan 8.180 nan 0.000 0.561 228 H N 1.799 121.060 119.070 0.317 0.000 2.895 228 H HA 0.237 4.793 4.556 -0.000 0.000 0.373 228 H C -2.407 172.910 175.328 -0.019 0.000 1.174 228 H CA -2.270 53.916 56.048 0.231 0.000 1.144 228 H CB 1.755 31.614 29.762 0.161 0.000 1.793 228 H HN 0.056 nan 8.280 nan 0.000 0.551 229 P HA -0.060 nan 4.420 nan 0.000 0.265 229 P C -0.295 176.839 177.300 -0.276 0.000 1.222 229 P CA 0.314 63.116 63.100 -0.497 0.000 0.767 229 P CB 0.460 31.448 31.700 -1.188 0.000 0.801 230 D N 5.676 125.984 120.400 -0.154 0.000 2.249 230 D HA 0.182 4.822 4.640 -0.000 0.000 0.246 230 D C -2.017 174.289 176.300 0.010 0.000 1.114 230 D CA -2.643 51.341 54.000 -0.028 0.000 0.854 230 D CB 0.470 41.270 40.800 -0.001 0.000 1.132 230 D HN 0.200 nan 8.370 nan 0.000 0.461 231 P HA 0.213 nan 4.420 nan 0.000 0.252 231 P C -0.540 176.783 177.300 0.038 0.000 1.727 231 P CA -0.392 62.766 63.100 0.097 0.000 1.134 231 P CB 0.299 32.059 31.700 0.100 0.000 1.876 232 A N 4.512 127.345 122.820 0.021 0.000 2.425 232 A HA 0.075 4.395 4.320 -0.000 0.000 0.242 232 A C 1.782 179.366 177.584 -0.000 0.000 1.077 232 A CA -0.265 51.772 52.037 0.000 0.000 0.781 232 A CB 0.282 19.270 19.000 -0.021 0.000 1.020 232 A HN 0.516 nan 8.150 nan 0.000 0.494 233 K N 1.365 121.762 120.400 -0.004 0.000 2.071 233 K HA -0.218 4.102 4.320 -0.000 0.000 0.217 233 K C 0.100 176.693 176.600 -0.012 0.000 1.054 233 K CA 1.939 58.223 56.287 -0.006 0.000 0.937 233 K CB -0.466 32.030 32.500 -0.006 0.000 0.719 233 K HN 0.710 nan 8.250 nan 0.000 0.454 234 N N 0.503 119.193 118.700 -0.016 0.000 2.240 234 N HA 0.277 5.017 4.740 -0.000 0.000 0.302 234 N C -1.555 173.938 175.510 -0.029 0.000 1.106 234 N CA -0.612 52.425 53.050 -0.021 0.000 0.778 234 N CB 2.303 40.779 38.487 -0.018 0.000 1.431 234 N HN 0.078 nan 8.380 nan 0.000 0.479 235 E N 0.362 120.542 120.200 -0.035 0.000 2.354 235 E HA 0.224 4.574 4.350 -0.000 0.000 0.283 235 E C -1.395 175.177 176.600 -0.048 0.000 0.938 235 E CA -0.440 55.934 56.400 -0.044 0.000 0.777 235 E CB 1.248 30.928 29.700 -0.033 0.000 1.222 235 E HN 0.494 nan 8.360 nan 0.000 0.423 236 N N 1.682 120.347 118.700 -0.059 0.000 2.338 236 N HA 0.232 4.972 4.740 -0.000 0.000 0.251 236 N C -1.520 173.961 175.510 -0.048 0.000 1.199 236 N CA 0.132 53.153 53.050 -0.048 0.000 0.879 236 N CB 0.694 39.150 38.487 -0.051 0.000 1.159 236 N HN 0.399 nan 8.380 nan 0.000 0.514 237 T N -0.836 113.687 114.554 -0.051 0.000 2.900 237 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 237 T C -0.519 174.137 174.700 -0.073 0.000 1.044 237 T CA -0.892 61.186 62.100 -0.036 0.000 0.995 237 T CB 2.103 70.946 68.868 -0.040 0.000 1.072 237 T HN -0.121 nan 8.240 nan 0.000 0.473 238 R N 1.308 121.755 120.500 -0.087 0.000 2.664 238 R HA 0.694 5.034 4.340 -0.000 0.000 0.286 238 R C -1.208 174.805 176.300 -0.479 0.000 0.967 238 R CA -0.811 55.103 56.100 -0.311 0.000 0.933 238 R CB 1.454 31.745 30.300 -0.015 0.000 1.146 238 R HN 0.927 nan 8.270 nan 0.000 0.468 239 Y N -0.497 119.092 120.300 -1.185 0.000 2.609 239 Y HA 0.775 5.325 4.550 -0.000 0.000 0.336 239 Y C -1.534 173.420 175.900 -1.576 0.000 1.129 239 Y CA -1.814 55.663 58.100 -1.037 0.000 1.040 239 Y CB 1.254 39.464 38.460 -0.417 0.000 1.310 239 Y HN 0.395 nan 8.280 nan 0.000 0.460 240 F N -0.255 119.677 119.950 -0.029 0.000 2.741 240 F HA 0.922 5.449 4.527 -0.000 0.000 0.311 240 F C 0.050 175.975 175.800 0.208 0.000 1.149 240 F CA -1.092 56.952 58.000 0.073 0.000 0.930 240 F CB 1.719 40.729 39.000 0.017 0.000 1.312 240 F HN 1.041 nan 8.300 nan 0.000 0.450 241 G N 0.852 109.885 108.800 0.388 0.000 2.321 241 G HA2 0.465 4.425 3.960 -0.000 0.000 0.298 241 G HA3 0.465 4.425 3.960 -0.000 0.000 0.298 241 G C -2.480 172.468 174.900 0.081 0.000 1.385 241 G CA -0.700 44.537 45.100 0.230 0.000 0.856 241 G HN 1.414 nan 8.290 nan 0.000 0.584 242 N N -1.906 116.772 118.700 -0.036 0.000 2.484 242 N HA 0.630 5.370 4.740 -0.000 0.000 0.269 242 N C -1.523 173.953 175.510 -0.057 0.000 1.237 242 N CA -0.970 52.066 53.050 -0.023 0.000 0.838 242 N CB 2.289 40.804 38.487 0.048 0.000 1.593 242 N HN 0.832 nan 8.380 nan 0.000 0.485 243 Y N 0.771 121.031 120.300 -0.068 0.000 2.387 243 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 243 Y C -1.095 174.849 175.900 0.074 0.000 1.133 243 Y CA -0.488 57.651 58.100 0.065 0.000 1.152 243 Y CB 1.868 40.430 38.460 0.170 0.000 1.215 243 Y HN 0.686 nan 8.280 nan 0.000 0.466 244 T N 4.978 119.090 114.554 -0.738 0.000 3.160 244 T HA 0.420 4.770 4.350 -0.000 0.000 0.346 244 T C 0.263 174.482 174.700 -0.802 0.000 1.027 244 T CA -0.419 61.315 62.100 -0.610 0.000 1.287 244 T CB 0.256 68.994 68.868 -0.216 0.000 0.997 244 T HN 0.997 nan 8.240 nan 0.000 0.518 245 G N 0.926 109.028 108.800 -1.164 0.000 2.583 245 G HA2 0.624 4.584 3.960 -0.000 0.000 0.275 245 G HA3 0.624 4.584 3.960 -0.000 0.000 0.275 245 G C 0.519 175.371 174.900 -0.080 0.000 1.342 245 G CA 0.310 45.142 45.100 -0.448 0.000 1.030 245 G HN 1.360 nan 8.290 nan 0.000 0.520 246 G N -3.129 105.729 108.800 0.098 0.000 2.570 246 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 246 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 246 G C 0.584 175.604 174.900 0.199 0.000 1.257 246 G CA 0.586 45.749 45.100 0.105 0.000 0.846 246 G HN 1.596 nan 8.290 nan 0.000 0.627 247 T N -3.551 111.105 114.554 0.169 0.000 2.983 247 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 247 T C 2.211 177.069 174.700 0.263 0.000 1.037 247 T CA 2.441 64.668 62.100 0.212 0.000 1.142 247 T CB -0.224 68.696 68.868 0.087 0.000 0.876 247 T HN 1.502 nan 8.240 nan 0.000 0.455 248 T N -0.194 114.457 114.554 0.161 0.000 2.990 248 T HA 0.171 4.521 4.350 -0.000 0.000 0.249 248 T C 0.787 175.543 174.700 0.093 0.000 1.039 248 T CA -0.051 62.131 62.100 0.137 0.000 1.036 248 T CB -0.729 68.194 68.868 0.091 0.000 0.994 248 T HN 0.339 nan 8.240 nan 0.000 0.489 249 T N 4.822 119.417 114.554 0.067 0.000 2.367 249 T HA 0.008 4.358 4.350 -0.000 0.000 0.207 249 T C -2.476 172.228 174.700 0.007 0.000 1.065 249 T CA -0.258 61.855 62.100 0.021 0.000 1.252 249 T CB -0.334 68.532 68.868 -0.003 0.000 1.023 249 T HN 0.254 nan 8.240 nan 0.000 0.462 250 P HA 0.254 nan 4.420 nan 0.000 0.271 250 P C -2.277 175.014 177.300 -0.016 0.000 1.218 250 P CA -1.385 61.715 63.100 0.001 0.000 0.780 250 P CB 0.143 31.845 31.700 0.003 0.000 0.901 251 P HA 0.243 nan 4.420 nan 0.000 0.276 251 P C -1.062 176.216 177.300 -0.037 0.000 1.244 251 P CA -0.020 63.067 63.100 -0.022 0.000 0.801 251 P CB 0.618 32.305 31.700 -0.022 0.000 1.006 252 V N -0.513 119.369 119.914 -0.053 0.000 3.077 252 V HA 0.733 4.853 4.120 -0.000 0.000 0.299 252 V C -1.049 174.951 176.094 -0.158 0.000 1.276 252 V CA -0.777 61.468 62.300 -0.092 0.000 0.993 252 V CB 1.681 33.462 31.823 -0.070 0.000 1.076 252 V HN 0.478 nan 8.190 nan 0.000 0.434 253 L N 1.070 122.159 121.223 -0.224 0.000 2.866 253 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 253 L C -1.737 174.894 176.870 -0.398 0.000 0.986 253 L CA -0.358 54.276 54.840 -0.342 0.000 0.925 253 L CB 2.597 44.400 42.059 -0.427 0.000 1.484 253 L HN 0.783 nan 8.230 nan 0.000 0.414 254 Q N 2.168 121.727 119.800 -0.402 0.000 2.325 254 Q HA 0.432 4.772 4.340 -0.000 0.000 0.262 254 Q C -1.199 174.630 176.000 -0.285 0.000 0.968 254 Q CA -0.226 55.393 55.803 -0.306 0.000 0.877 254 Q CB 1.370 29.998 28.738 -0.183 0.000 1.253 254 Q HN 0.287 nan 8.270 nan 0.000 0.448 255 F N 1.535 121.424 119.950 -0.103 0.000 2.451 255 F HA 0.309 4.836 4.527 -0.000 0.000 0.356 255 F C 0.358 176.100 175.800 -0.097 0.000 1.178 255 F CA -0.164 57.773 58.000 -0.105 0.000 1.210 255 F CB 0.835 39.780 39.000 -0.091 0.000 1.504 255 F HN 0.128 nan 8.300 nan 0.000 0.598 256 T N 2.516 117.136 114.554 0.110 0.000 2.971 256 T HA 0.135 4.485 4.350 -0.000 0.000 0.304 256 T C 0.864 175.566 174.700 0.002 0.000 1.038 256 T CA -0.557 61.565 62.100 0.037 0.000 1.007 256 T CB 1.391 70.267 68.868 0.014 0.000 1.055 256 T HN 0.449 nan 8.240 nan 0.000 0.451 257 N N 2.085 120.779 118.700 -0.011 0.000 2.092 257 N HA -0.111 4.629 4.740 -0.000 0.000 0.189 257 N C 1.913 177.422 175.510 -0.000 0.000 1.040 257 N CA 2.674 55.711 53.050 -0.022 0.000 0.845 257 N CB -0.334 38.131 38.487 -0.037 0.000 1.017 257 N HN 0.650 nan 8.380 nan 0.000 0.426 258 T N -0.056 114.496 114.554 -0.004 0.000 2.759 258 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 258 T C 0.713 175.414 174.700 0.001 0.000 1.042 258 T CA 0.597 62.697 62.100 -0.001 0.000 1.140 258 T CB -0.087 68.778 68.868 -0.005 0.000 0.864 258 T HN 0.023 nan 8.240 nan 0.000 0.455 259 L N 2.623 123.842 121.223 -0.006 0.000 2.282 259 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 259 L C 0.075 176.934 176.870 -0.018 0.000 1.033 259 L CA -0.027 54.805 54.840 -0.014 0.000 0.807 259 L CB 1.069 43.113 42.059 -0.024 0.000 1.209 259 L HN 0.225 nan 8.230 nan 0.000 0.423 260 T N 1.280 115.828 114.554 -0.010 0.000 2.902 260 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 260 T C 0.197 174.890 174.700 -0.012 0.000 1.009 260 T CA -0.489 61.608 62.100 -0.006 0.000 1.051 260 T CB 1.818 70.693 68.868 0.011 0.000 0.999 260 T HN 0.486 nan 8.240 nan 0.000 0.474 261 T N 1.816 116.365 114.554 -0.009 0.000 2.861 261 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 261 T C -0.309 174.414 174.700 0.038 0.000 1.003 261 T CA -0.637 61.458 62.100 -0.007 0.000 0.977 261 T CB 1.250 70.080 68.868 -0.064 0.000 0.996 261 T HN 0.463 nan 8.240 nan 0.000 0.448 262 V N 4.801 124.746 119.914 0.053 0.000 2.348 262 V HA 0.265 4.385 4.120 -0.000 0.000 0.270 262 V C 1.251 177.416 176.094 0.119 0.000 1.037 262 V CA -0.480 61.867 62.300 0.078 0.000 0.872 262 V CB 0.525 32.384 31.823 0.060 0.000 1.002 262 V HN 0.844 nan 8.190 nan 0.000 0.464 263 L N 3.540 124.840 121.223 0.128 0.000 2.622 263 L HA 0.083 4.423 4.340 -0.000 0.000 0.233 263 L C 0.889 177.815 176.870 0.093 0.000 1.156 263 L CA 0.209 55.135 54.840 0.143 0.000 0.866 263 L CB -0.303 41.840 42.059 0.140 0.000 0.980 263 L HN 0.440 nan 8.230 nan 0.000 0.448 264 L N 2.207 123.476 121.223 0.076 0.000 2.584 264 L HA -0.059 4.281 4.340 -0.000 0.000 0.272 264 L C 0.858 177.751 176.870 0.040 0.000 1.195 264 L CA 0.454 55.327 54.840 0.054 0.000 0.920 264 L CB -0.148 41.939 42.059 0.047 0.000 1.173 264 L HN 0.201 nan 8.230 nan 0.000 0.489 265 D N 3.006 123.422 120.400 0.028 0.000 2.372 265 D HA -0.078 4.561 4.640 -0.000 0.000 0.243 265 D C 0.536 176.842 176.300 0.010 0.000 1.297 265 D CA -0.111 53.896 54.000 0.011 0.000 0.958 265 D CB 0.579 41.383 40.800 0.006 0.000 1.114 265 D HN 0.599 nan 8.370 nan 0.000 0.496 266 E N -1.059 119.141 120.200 -0.000 0.000 2.463 266 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 266 E C 0.578 177.180 176.600 0.004 0.000 1.045 266 E CA 0.656 57.056 56.400 0.000 0.000 0.872 266 E CB 0.025 29.721 29.700 -0.007 0.000 0.797 266 E HN 0.368 nan 8.360 nan 0.000 0.538 267 N N -0.752 117.952 118.700 0.007 0.000 2.159 267 N HA 0.110 4.850 4.740 -0.000 0.000 0.217 267 N C -0.043 175.475 175.510 0.015 0.000 1.223 267 N CA 0.586 53.641 53.050 0.009 0.000 0.896 267 N CB 1.870 40.361 38.487 0.005 0.000 1.064 267 N HN 0.105 nan 8.380 nan 0.000 0.518 268 G N 1.012 109.823 108.800 0.018 0.000 2.851 268 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.272 268 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.272 268 G C 0.046 174.963 174.900 0.029 0.000 1.100 268 G CA 0.014 45.129 45.100 0.025 0.000 1.197 268 G HN 0.142 nan 8.290 nan 0.000 0.561 269 V N 0.381 120.313 119.914 0.030 0.000 3.110 269 V HA 0.582 4.702 4.120 -0.000 0.000 0.233 269 V C 2.174 178.292 176.094 0.041 0.000 1.550 269 V CA 1.898 64.218 62.300 0.034 0.000 1.186 269 V CB -0.070 31.767 31.823 0.025 0.000 1.052 269 V HN 2.531 nan 8.190 nan 0.000 0.452 270 G N 1.731 110.555 108.800 0.039 0.000 2.598 270 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.269 270 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.269 270 G C -2.767 172.160 174.900 0.045 0.000 1.289 270 G CA 0.127 45.257 45.100 0.050 0.000 0.926 270 G HN 0.406 nan 8.290 nan 0.000 0.567 271 P HA 0.708 nan 4.420 nan 0.000 0.283 271 P C -0.742 176.601 177.300 0.071 0.000 1.278 271 P CA -0.631 62.501 63.100 0.053 0.000 0.834 271 P CB 0.986 32.722 31.700 0.060 0.000 1.150 272 L N 0.007 121.270 121.223 0.068 0.000 2.438 272 L HA 0.385 4.725 4.340 -0.000 0.000 0.270 272 L C -0.806 176.125 176.870 0.102 0.000 0.972 272 L CA -0.353 54.540 54.840 0.090 0.000 0.831 272 L CB 1.163 43.260 42.059 0.063 0.000 1.273 272 L HN 0.334 nan 8.230 nan 0.000 0.405 273 C N 2.325 121.718 119.300 0.154 0.000 2.610 273 C HA 0.188 4.648 4.460 -0.000 0.000 0.382 273 C C 0.936 176.016 174.990 0.149 0.000 1.287 273 C CA -0.751 58.371 59.018 0.174 0.000 1.640 273 C CB -1.335 26.528 27.740 0.204 0.000 2.335 273 C HN 0.610 nan 8.230 nan 0.000 0.577 274 K N 2.493 122.961 120.400 0.114 0.000 2.350 274 K HA 0.461 4.781 4.320 -0.000 0.000 0.279 274 K C 0.947 177.625 176.600 0.131 0.000 1.027 274 K CA 0.944 57.282 56.287 0.085 0.000 0.969 274 K CB 0.693 33.208 32.500 0.025 0.000 0.954 274 K HN 1.057 nan 8.250 nan 0.000 0.474 275 G N 2.234 111.098 108.800 0.107 0.000 2.804 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.230 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.230 275 G C -0.304 174.672 174.900 0.127 0.000 1.386 275 G CA -0.519 44.645 45.100 0.107 0.000 0.875 275 G HN 0.629 nan 8.290 nan 0.000 0.557 276 E N 0.417 120.679 120.200 0.103 0.000 2.349 276 E HA 0.344 4.694 4.350 -0.000 0.000 0.201 276 E C 1.171 177.801 176.600 0.050 0.000 1.087 276 E CA 0.479 56.957 56.400 0.130 0.000 1.128 276 E CB 0.011 29.794 29.700 0.138 0.000 1.188 276 E HN 0.994 nan 8.360 nan 0.000 0.445 277 G N 0.973 109.830 108.800 0.094 0.000 2.355 277 G HA2 0.362 4.322 3.960 -0.000 0.000 0.276 277 G HA3 0.362 4.322 3.960 -0.000 0.000 0.276 277 G C -0.552 174.403 174.900 0.091 0.000 1.198 277 G CA -0.443 44.666 45.100 0.014 0.000 0.876 277 G HN 0.270 nan 8.290 nan 0.000 0.478 278 L N 3.482 124.614 121.223 -0.153 0.000 2.295 278 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 278 L C -1.006 175.775 176.870 -0.147 0.000 1.018 278 L CA -1.094 53.724 54.840 -0.038 0.000 0.841 278 L CB 0.670 42.653 42.059 -0.126 0.000 1.218 278 L HN 0.470 nan 8.230 nan 0.000 0.424 279 Y N 5.315 125.567 120.300 -0.080 0.000 2.383 279 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 279 Y C 0.034 175.880 175.900 -0.091 0.000 0.986 279 Y CA -0.661 57.385 58.100 -0.090 0.000 1.175 279 Y CB 0.848 39.261 38.460 -0.077 0.000 1.152 279 Y HN 0.391 nan 8.280 nan 0.000 0.511 280 L N 3.813 125.001 121.223 -0.058 0.000 2.317 280 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 280 L C -0.374 176.503 176.870 0.012 0.000 1.024 280 L CA -0.423 54.334 54.840 -0.138 0.000 0.810 280 L CB 1.593 43.311 42.059 -0.568 0.000 1.240 280 L HN 0.642 nan 8.230 nan 0.000 0.427 281 S N 1.264 117.084 115.700 0.199 0.000 2.537 281 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 281 S C -0.851 174.107 174.600 0.597 0.000 1.142 281 S CA -0.899 57.500 58.200 0.332 0.000 0.870 281 S CB 1.927 65.245 63.200 0.196 0.000 1.112 281 S HN 0.956 nan 8.310 nan 0.000 0.466 282 C N -0.441 119.262 119.300 0.671 0.000 3.180 282 C HA 0.900 5.360 4.460 -0.000 0.000 0.334 282 C C -1.708 173.394 174.990 0.186 0.000 1.399 282 C CA -0.274 59.094 59.018 0.584 0.000 1.185 282 C CB 0.306 28.393 27.740 0.579 0.000 1.498 282 C HN 1.901 nan 8.230 nan 0.000 0.426 283 V N -2.390 117.552 119.914 0.047 0.000 3.108 283 V HA 0.751 4.871 4.120 -0.000 0.000 0.287 283 V C -2.042 174.051 176.094 -0.002 0.000 1.436 283 V CA -0.252 61.970 62.300 -0.130 0.000 1.001 283 V CB 1.982 33.537 31.823 -0.447 0.000 1.141 283 V HN 1.064 nan 8.190 nan 0.000 0.443 284 D N 3.387 123.747 120.400 -0.066 0.000 2.472 284 D HA 0.424 5.064 4.640 -0.000 0.000 0.248 284 D C -0.953 175.216 176.300 -0.220 0.000 1.271 284 D CA -0.096 53.896 54.000 -0.014 0.000 0.888 284 D CB 1.982 42.906 40.800 0.207 0.000 1.337 284 D HN 0.500 nan 8.370 nan 0.000 0.526 285 I N 1.725 122.056 120.570 -0.398 0.000 2.474 285 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 285 I C 1.765 177.690 176.117 -0.321 0.000 1.048 285 I CA -0.083 61.004 61.300 -0.354 0.000 1.383 285 I CB 0.929 38.722 38.000 -0.345 0.000 1.412 285 I HN 0.216 nan 8.210 nan 0.000 0.531 286 M N 3.170 122.667 119.600 -0.172 0.000 2.516 286 M HA 0.372 4.852 4.480 -0.000 0.000 0.259 286 M C 0.912 177.132 176.300 -0.134 0.000 1.146 286 M CA 0.389 55.635 55.300 -0.090 0.000 1.122 286 M CB -0.460 32.110 32.600 -0.050 0.000 1.341 286 M HN 0.848 nan 8.290 nan 0.000 0.478 287 G N 0.268 108.971 108.800 -0.161 0.000 2.316 287 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.349 287 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.349 287 G C -2.096 172.675 174.900 -0.215 0.000 1.274 287 G CA -0.863 43.971 45.100 -0.444 0.000 1.018 287 G HN 0.338 nan 8.290 nan 0.000 0.486 288 W N -0.048 121.396 121.300 0.241 0.000 2.448 288 W HA 0.854 5.514 4.660 -0.000 0.000 0.339 288 W C 0.505 177.146 176.519 0.203 0.000 1.124 288 W CA -1.146 56.351 57.345 0.253 0.000 1.262 288 W CB 0.841 30.409 29.460 0.179 0.000 1.251 288 W HN 0.633 nan 8.180 nan 0.000 0.597 289 R N 1.145 121.901 120.500 0.426 0.000 2.474 289 R HA 0.692 5.032 4.340 -0.000 0.000 0.295 289 R C -1.642 174.699 176.300 0.068 0.000 0.980 289 R CA -0.622 55.588 56.100 0.184 0.000 0.934 289 R CB 1.345 31.667 30.300 0.038 0.000 1.101 289 R HN 0.572 nan 8.270 nan 0.000 0.469 290 V N 2.729 122.630 119.914 -0.020 0.000 2.487 290 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 290 V C 0.081 176.110 176.094 -0.109 0.000 1.028 290 V CA -1.009 61.187 62.300 -0.173 0.000 0.860 290 V CB 1.498 33.146 31.823 -0.292 0.000 0.991 290 V HN 0.961 nan 8.190 nan 0.000 0.427 291 T N 1.490 115.992 114.554 -0.087 0.000 2.856 291 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 291 T C 0.223 174.886 174.700 -0.061 0.000 0.980 291 T CA -0.690 61.396 62.100 -0.024 0.000 1.091 291 T CB 1.180 70.064 68.868 0.026 0.000 0.936 291 T HN 0.559 nan 8.240 nan 0.000 0.503 292 R N 3.459 123.929 120.500 -0.051 0.000 2.435 292 R HA 0.137 4.477 4.340 -0.000 0.000 0.325 292 R C 0.126 176.255 176.300 -0.285 0.000 1.149 292 R CA 0.356 56.331 56.100 -0.208 0.000 0.995 292 R CB -1.288 28.769 30.300 -0.406 0.000 1.008 292 R HN 1.017 nan 8.270 nan 0.000 0.470 293 N N 2.447 121.002 118.700 -0.243 0.000 2.603 293 N HA -0.087 4.653 4.740 -0.000 0.000 0.383 293 N C -1.022 174.289 175.510 -0.333 0.000 0.834 293 N CA -0.175 52.720 53.050 -0.258 0.000 1.943 293 N CB 0.134 38.554 38.487 -0.112 0.000 0.797 293 N HN 0.198 nan 8.380 nan 0.000 1.929 294 Y N 1.398 121.638 120.300 -0.100 0.000 3.012 294 Y HA 0.408 4.958 4.550 -0.000 0.000 0.324 294 Y C -0.365 175.466 175.900 -0.114 0.000 1.342 294 Y CA -0.094 57.951 58.100 -0.092 0.000 1.076 294 Y CB 0.396 38.811 38.460 -0.074 0.000 1.372 294 Y HN 0.218 nan 8.280 nan 0.000 0.688 295 D N 0.301 120.802 120.400 0.168 0.000 3.110 295 D HA 0.243 4.883 4.640 -0.000 0.000 0.254 295 D C -1.072 175.204 176.300 -0.040 0.000 1.283 295 D CA 0.143 54.124 54.000 -0.031 0.000 0.944 295 D CB -0.115 40.690 40.800 0.008 0.000 1.066 295 D HN 0.032 nan 8.370 nan 0.000 0.496 296 V N 1.186 121.091 119.914 -0.016 0.000 2.364 296 V HA 0.006 4.126 4.120 -0.000 0.000 0.252 296 V C 0.984 177.108 176.094 0.050 0.000 1.075 296 V CA 0.007 62.327 62.300 0.033 0.000 1.033 296 V CB 0.043 31.896 31.823 0.051 0.000 1.116 296 V HN 0.475 nan 8.190 nan 0.000 0.488 297 H N 2.576 121.649 119.070 0.006 0.000 2.524 297 H HA 0.143 4.699 4.556 -0.000 0.000 0.280 297 H C 1.106 176.486 175.328 0.085 0.000 1.018 297 H CA -0.255 55.757 56.048 -0.059 0.000 1.165 297 H CB -0.138 29.408 29.762 -0.361 0.000 1.411 297 H HN 0.948 nan 8.280 nan 0.000 0.569 298 H N -1.170 117.979 119.070 0.132 0.000 3.214 298 H HA -0.132 4.424 4.556 -0.000 0.000 0.291 298 H C 0.045 175.711 175.328 0.563 0.000 0.926 298 H CA -0.212 56.011 56.048 0.292 0.000 1.409 298 H CB -0.084 29.759 29.762 0.136 0.000 1.406 298 H HN 0.470 nan 8.280 nan 0.000 0.561 299 W N 3.322 124.904 121.300 0.471 0.000 2.359 299 W HA 0.527 5.187 4.660 -0.000 0.000 0.344 299 W C -0.326 176.414 176.519 0.367 0.000 1.170 299 W CA -1.755 55.847 57.345 0.428 0.000 1.296 299 W CB 0.818 30.516 29.460 0.396 0.000 1.197 299 W HN 0.598 nan 8.180 nan 0.000 0.618 300 R N 1.181 121.936 120.500 0.424 0.000 2.668 300 R HA 0.728 5.068 4.340 -0.000 0.000 0.279 300 R C -0.446 175.732 176.300 -0.204 0.000 0.976 300 R CA -0.540 55.523 56.100 -0.061 0.000 0.978 300 R CB 1.719 31.905 30.300 -0.190 0.000 1.133 300 R HN 0.865 nan 8.270 nan 0.000 0.484 301 G N 2.285 110.879 108.800 -0.343 0.000 2.642 301 G HA2 0.583 4.543 3.960 -0.000 0.000 0.293 301 G HA3 0.583 4.543 3.960 -0.000 0.000 0.293 301 G C -1.606 173.130 174.900 -0.273 0.000 1.341 301 G CA -0.723 44.213 45.100 -0.273 0.000 0.916 301 G HN 0.439 nan 8.290 nan 0.000 0.474 302 L N 0.804 121.929 121.223 -0.164 0.000 2.279 302 L HA 0.640 4.980 4.340 -0.000 0.000 0.262 302 L C -2.074 174.751 176.870 -0.076 0.000 1.019 302 L CA -2.138 52.620 54.840 -0.137 0.000 0.823 302 L CB 3.235 45.236 42.059 -0.097 0.000 1.358 302 L HN 0.353 nan 8.230 nan 0.000 0.432 303 P HA 0.334 nan 4.420 nan 0.000 0.283 303 P C -1.737 175.594 177.300 0.050 0.000 1.271 303 P CA -0.753 62.365 63.100 0.030 0.000 0.841 303 P CB 1.864 33.578 31.700 0.024 0.000 1.122 304 R N 1.229 121.821 120.500 0.153 0.000 2.621 304 R HA 0.402 4.742 4.340 -0.000 0.000 0.292 304 R C -1.272 175.154 176.300 0.209 0.000 0.969 304 R CA -0.732 55.410 56.100 0.070 0.000 0.887 304 R CB 1.061 31.326 30.300 -0.058 0.000 1.180 304 R HN 0.454 nan 8.270 nan 0.000 0.450 305 Y N 3.759 123.984 120.300 -0.124 0.000 2.326 305 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 305 Y C -1.472 174.258 175.900 -0.284 0.000 1.291 305 Y CA -0.428 57.678 58.100 0.011 0.000 1.348 305 Y CB 0.895 39.330 38.460 -0.043 0.000 1.294 305 Y HN 0.534 nan 8.280 nan 0.000 0.525 306 F N 2.877 122.579 119.950 -0.413 0.000 2.604 306 F HA 0.343 4.870 4.527 -0.000 0.000 0.316 306 F C -0.834 174.485 175.800 -0.802 0.000 1.136 306 F CA -1.131 56.596 58.000 -0.456 0.000 0.989 306 F CB 1.889 40.787 39.000 -0.171 0.000 1.258 306 F HN 0.363 nan 8.300 nan 0.000 0.451 307 K N 4.387 124.551 120.400 -0.393 0.000 2.592 307 K HA 0.602 4.922 4.320 -0.000 0.000 0.212 307 K C -1.568 174.987 176.600 -0.075 0.000 1.013 307 K CA -0.430 55.681 56.287 -0.293 0.000 1.034 307 K CB 0.447 32.802 32.500 -0.242 0.000 1.292 307 K HN 0.538 nan 8.250 nan 0.000 0.521 308 I N 2.608 123.156 120.570 -0.036 0.000 2.474 308 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 308 I C 0.046 176.158 176.117 -0.008 0.000 1.048 308 I CA 0.074 61.379 61.300 0.009 0.000 1.383 308 I CB 1.749 39.750 38.000 0.001 0.000 1.412 308 I HN 0.427 nan 8.210 nan 0.000 0.531 309 T N 7.280 121.848 114.554 0.023 0.000 2.791 309 T HA 0.761 5.111 4.350 -0.000 0.000 0.288 309 T C -0.560 174.175 174.700 0.057 0.000 0.999 309 T CA -0.643 61.476 62.100 0.032 0.000 0.952 309 T CB 0.533 69.425 68.868 0.040 0.000 0.938 309 T HN 0.244 nan 8.240 nan 0.000 0.444 310 L N 1.567 122.833 121.223 0.072 0.000 2.388 310 L HA 0.829 5.169 4.340 -0.000 0.000 0.264 310 L C -0.041 176.986 176.870 0.262 0.000 0.998 310 L CA -1.328 53.604 54.840 0.152 0.000 0.817 310 L CB 1.424 43.563 42.059 0.134 0.000 1.338 310 L HN 0.659 nan 8.230 nan 0.000 0.414 311 R N -0.116 120.536 120.500 0.253 0.000 2.919 311 R HA 0.703 5.043 4.340 -0.000 0.000 0.260 311 R C -1.067 175.236 176.300 0.005 0.000 1.067 311 R CA -0.980 55.215 56.100 0.158 0.000 1.003 311 R CB 1.525 31.860 30.300 0.058 0.000 1.192 311 R HN 0.519 nan 8.270 nan 0.000 0.488 312 K N 1.508 121.776 120.400 -0.220 0.000 2.267 312 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 312 K C -0.385 175.977 176.600 -0.397 0.000 1.078 312 K CA -0.422 55.551 56.287 -0.523 0.000 0.903 312 K CB 1.095 33.230 32.500 -0.608 0.000 1.111 312 K HN 0.325 nan 8.250 nan 0.000 0.475 313 R N 2.945 123.232 120.500 -0.354 0.000 2.637 313 R HA 0.268 4.608 4.340 -0.000 0.000 0.291 313 R C -1.165 175.024 176.300 -0.184 0.000 0.963 313 R CA -0.674 55.297 56.100 -0.215 0.000 0.901 313 R CB 1.006 31.276 30.300 -0.050 0.000 1.160 313 R HN 0.586 nan 8.270 nan 0.000 0.457 314 W N 4.121 125.378 121.300 -0.071 0.000 2.287 314 W HA 0.305 4.965 4.660 -0.000 0.000 0.313 314 W C 0.503 176.993 176.519 -0.048 0.000 1.267 314 W CA -0.419 56.888 57.345 -0.062 0.000 1.201 314 W CB 1.333 30.761 29.460 -0.054 0.000 1.196 314 W HN 0.305 nan 8.180 nan 0.000 0.536 315 V N 1.421 121.537 119.914 0.337 0.000 3.156 315 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 315 V C -1.133 175.021 176.094 0.100 0.000 1.234 315 V CA -1.546 60.844 62.300 0.150 0.000 1.065 315 V CB 1.886 33.765 31.823 0.094 0.000 1.088 315 V HN 0.409 nan 8.190 nan 0.000 0.451 316 K N 1.893 122.310 120.400 0.028 0.000 2.182 316 K HA 0.410 4.730 4.320 -0.000 0.000 0.262 316 K C -0.064 176.524 176.600 -0.019 0.000 0.957 316 K CA -0.317 55.963 56.287 -0.012 0.000 0.842 316 K CB 1.226 33.699 32.500 -0.045 0.000 1.099 316 K HN 0.946 nan 8.250 nan 0.000 0.438 317 N N 5.832 124.527 118.700 -0.009 0.000 2.438 317 N HA 0.042 4.782 4.740 -0.000 0.000 0.267 317 N C -1.724 173.731 175.510 -0.092 0.000 1.222 317 N CA -1.273 51.772 53.050 -0.008 0.000 0.930 317 N CB 0.807 39.313 38.487 0.032 0.000 1.083 317 N HN 0.516 nan 8.380 nan 0.000 0.476 318 P HA 0.081 nan 4.420 nan 0.000 0.255 318 P C -1.157 175.699 177.300 -0.740 0.000 1.357 318 P CA 0.242 63.049 63.100 -0.488 0.000 0.839 318 P CB -0.059 31.238 31.700 -0.671 0.000 1.356 319 Y N 0.622 120.926 120.300 0.006 0.000 2.605 319 Y HA 0.498 5.048 4.550 -0.000 0.000 0.343 319 Y C -2.195 173.707 175.900 0.004 0.000 1.036 319 Y CA -3.055 55.048 58.100 0.005 0.000 1.065 319 Y CB 1.057 39.520 38.460 0.006 0.000 1.288 319 Y HN -0.209 nan 8.280 nan 0.000 0.481 320 P HA 0.179 nan 4.420 nan 0.000 0.291 320 P C 0.237 177.592 177.300 0.092 0.000 1.340 320 P CA -0.248 62.923 63.100 0.119 0.000 0.799 320 P CB 1.305 33.066 31.700 0.102 0.000 0.917 321 M N 4.643 124.284 119.600 0.068 0.000 3.727 321 M HA -0.346 4.134 4.480 -0.000 0.000 0.288 321 M C 2.110 178.432 176.300 0.037 0.000 1.034 321 M CA 2.893 58.220 55.300 0.046 0.000 1.049 321 M CB -1.651 30.969 32.600 0.032 0.000 1.203 321 M HN 0.529 nan 8.290 nan 0.000 0.618 322 A N -0.597 122.245 122.820 0.036 0.000 2.018 322 A HA -0.416 3.904 4.320 -0.000 0.000 0.250 322 A C 2.141 179.749 177.584 0.039 0.000 2.130 322 A CA 4.294 56.355 52.037 0.039 0.000 0.912 322 A CB -2.035 16.988 19.000 0.038 0.000 0.799 322 A HN 0.811 nan 8.150 nan 0.000 0.504 323 S N 0.577 116.297 115.700 0.034 0.000 2.374 323 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 323 S C 1.726 176.327 174.600 0.002 0.000 1.037 323 S CA 2.136 60.349 58.200 0.021 0.000 1.024 323 S CB -1.167 62.042 63.200 0.015 0.000 0.861 323 S HN 1.198 nan 8.310 nan 0.000 0.456 324 L N 0.317 121.536 121.223 -0.006 0.000 2.201 324 L HA 0.235 4.575 4.340 -0.000 0.000 0.212 324 L C 2.059 178.915 176.870 -0.023 0.000 1.105 324 L CA 0.976 55.794 54.840 -0.036 0.000 0.775 324 L CB -1.042 40.996 42.059 -0.035 0.000 0.913 324 L HN 0.203 nan 8.230 nan 0.000 0.440 325 I N 0.249 120.814 120.570 -0.007 0.000 2.163 325 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 325 I C 2.521 178.651 176.117 0.022 0.000 1.081 325 I CA 1.450 62.729 61.300 -0.034 0.000 1.353 325 I CB -0.537 37.457 38.000 -0.010 0.000 1.054 325 I HN 0.282 nan 8.210 nan 0.000 0.407 326 S N 0.696 116.449 115.700 0.088 0.000 2.365 326 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 326 S C 2.178 176.848 174.600 0.116 0.000 1.039 326 S CA 1.913 60.202 58.200 0.149 0.000 1.033 326 S CB -0.690 62.563 63.200 0.089 0.000 0.887 326 S HN 0.665 nan 8.310 nan 0.000 0.447 327 S N 2.781 118.505 115.700 0.041 0.000 2.351 327 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 327 S C 1.929 176.551 174.600 0.037 0.000 1.035 327 S CA 1.407 59.617 58.200 0.017 0.000 1.031 327 S CB -0.949 62.230 63.200 -0.035 0.000 0.928 327 S HN 0.348 nan 8.310 nan 0.000 0.433 328 L N 0.778 122.003 121.223 0.003 0.000 2.011 328 L HA -0.130 4.209 4.340 -0.000 0.000 0.225 328 L C 2.157 179.059 176.870 0.053 0.000 1.084 328 L CA 2.319 57.146 54.840 -0.022 0.000 0.791 328 L CB -1.607 40.384 42.059 -0.114 0.000 0.898 328 L HN 0.317 nan 8.230 nan 0.000 0.440 329 F N 0.806 120.750 119.950 -0.010 0.000 2.063 329 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 329 F C 2.704 178.498 175.800 -0.010 0.000 1.109 329 F CA 1.972 59.968 58.000 -0.008 0.000 1.212 329 F CB -1.165 37.831 39.000 -0.006 0.000 0.973 329 F HN 0.354 nan 8.300 nan 0.000 0.480 330 N N 0.372 119.194 118.700 0.202 0.000 2.149 330 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 330 N C 1.480 177.030 175.510 0.067 0.000 1.019 330 N CA 1.188 54.296 53.050 0.096 0.000 0.857 330 N CB -0.374 38.147 38.487 0.056 0.000 0.997 330 N HN 0.384 nan 8.380 nan 0.000 0.426 331 N N 0.562 119.298 118.700 0.061 0.000 2.300 331 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 331 N C 1.818 177.355 175.510 0.045 0.000 1.016 331 N CA 0.348 53.420 53.050 0.036 0.000 0.876 331 N CB -0.153 38.344 38.487 0.017 0.000 0.979 331 N HN 0.333 nan 8.380 nan 0.000 0.432 332 M N 0.443 120.086 119.600 0.073 0.000 2.175 332 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 332 M C -0.309 176.037 176.300 0.075 0.000 1.063 332 M CA 0.940 56.287 55.300 0.078 0.000 1.119 332 M CB 0.255 32.927 32.600 0.120 0.000 1.377 332 M HN -0.092 nan 8.290 nan 0.000 0.415 333 L N 0.997 122.268 121.223 0.080 0.000 2.312 333 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 333 L C -2.008 174.877 176.870 0.025 0.000 1.070 333 L CA -1.993 52.875 54.840 0.046 0.000 0.805 333 L CB -0.144 41.932 42.059 0.027 0.000 1.174 333 L HN -0.022 nan 8.230 nan 0.000 0.434 334 P HA 0.112 nan 4.420 nan 0.000 0.270 334 P C -0.642 176.661 177.300 0.004 0.000 1.223 334 P CA -0.367 62.738 63.100 0.009 0.000 0.785 334 P CB 0.513 32.216 31.700 0.006 0.000 0.923 335 Q N 1.243 121.044 119.800 0.002 0.000 2.256 335 Q HA 0.509 4.849 4.340 -0.000 0.000 0.254 335 Q C -0.925 175.074 176.000 -0.002 0.000 0.916 335 Q CA -0.304 55.498 55.803 -0.001 0.000 0.932 335 Q CB 0.564 29.302 28.738 -0.000 0.000 1.207 335 Q HN 0.282 nan 8.270 nan 0.000 0.426 336 V N 1.296 121.207 119.914 -0.005 0.000 3.206 336 V HA 0.396 4.516 4.120 -0.000 0.000 0.305 336 V C 0.304 176.394 176.094 -0.007 0.000 1.257 336 V CA -1.020 61.276 62.300 -0.006 0.000 1.057 336 V CB 1.734 33.552 31.823 -0.008 0.000 1.075 336 V HN 0.577 nan 8.190 nan 0.000 0.443 337 Q N 1.118 120.916 119.800 -0.004 0.000 2.364 337 Q HA 0.299 4.639 4.340 -0.000 0.000 0.207 337 Q C 0.791 176.787 176.000 -0.006 0.000 0.970 337 Q CA 1.628 57.428 55.803 -0.005 0.000 0.888 337 Q CB -0.358 28.378 28.738 -0.004 0.000 0.951 337 Q HN 2.202 nan 8.270 nan 0.000 0.469 338 G N 0.867 109.663 108.800 -0.007 0.000 2.949 338 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.658 338 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.658 338 G C -1.096 173.799 174.900 -0.007 0.000 1.194 338 G CA -0.393 44.702 45.100 -0.008 0.000 1.204 338 G HN 0.225 nan 8.290 nan 0.000 0.524 339 Q N 2.294 122.090 119.800 -0.007 0.000 2.386 339 Q HA 0.230 4.570 4.340 -0.000 0.000 0.282 339 Q C -1.372 174.623 176.000 -0.008 0.000 1.050 339 Q CA -0.893 54.906 55.803 -0.007 0.000 0.918 339 Q CB 0.776 29.511 28.738 -0.007 0.000 1.266 339 Q HN 0.465 nan 8.270 nan 0.000 0.423 340 P HA -0.114 nan 4.420 nan 0.000 0.254 340 P C -0.710 176.585 177.300 -0.009 0.000 1.186 340 P CA 0.659 63.754 63.100 -0.008 0.000 0.868 340 P CB 0.328 32.024 31.700 -0.007 0.000 0.856 341 M N 2.507 122.101 119.600 -0.010 0.000 2.963 341 M HA 0.283 4.763 4.480 -0.000 0.000 0.350 341 M C 0.284 176.576 176.300 -0.012 0.000 1.253 341 M CA 0.005 55.298 55.300 -0.012 0.000 0.856 341 M CB -0.243 32.349 32.600 -0.013 0.000 1.356 341 M HN 0.481 nan 8.290 nan 0.000 0.510 342 E N -1.600 118.593 120.200 -0.011 0.000 2.421 342 E HA 0.476 4.826 4.350 -0.000 0.000 0.276 342 E C 0.040 176.634 176.600 -0.009 0.000 1.154 342 E CA 0.439 56.832 56.400 -0.010 0.000 0.883 342 E CB 0.943 30.637 29.700 -0.010 0.000 1.429 342 E HN 0.313 nan 8.360 nan 0.000 0.436 343 G N 1.448 110.243 108.800 -0.008 0.000 2.552 343 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 343 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 343 G C 0.485 175.381 174.900 -0.007 0.000 1.174 343 G CA 0.553 45.649 45.100 -0.007 0.000 0.955 343 G HN 0.489 nan 8.290 nan 0.000 0.546 344 E N 1.089 121.285 120.200 -0.006 0.000 2.434 344 E HA 0.123 4.473 4.350 -0.000 0.000 0.207 344 E C 0.994 177.590 176.600 -0.006 0.000 0.929 344 E CA 0.274 56.671 56.400 -0.006 0.000 1.001 344 E CB 0.185 29.883 29.700 -0.005 0.000 1.016 344 E HN 0.496 nan 8.360 nan 0.000 0.502 345 N N 1.394 120.090 118.700 -0.006 0.000 2.480 345 N HA 0.072 4.812 4.740 -0.000 0.000 0.281 345 N C -0.674 174.832 175.510 -0.007 0.000 1.381 345 N CA 0.037 53.084 53.050 -0.006 0.000 0.903 345 N CB 1.099 39.583 38.487 -0.005 0.000 1.274 345 N HN -0.134 nan 8.380 nan 0.000 0.505 346 T N 1.156 115.705 114.554 -0.008 0.000 2.849 346 T HA -0.062 4.288 4.350 -0.000 0.000 0.289 346 T C 1.251 175.946 174.700 -0.009 0.000 1.010 346 T CA 0.495 62.589 62.100 -0.009 0.000 1.161 346 T CB 0.757 69.618 68.868 -0.011 0.000 0.989 346 T HN 0.237 nan 8.240 nan 0.000 0.523 347 Q N 1.133 120.927 119.800 -0.009 0.000 2.225 347 Q HA 0.210 4.550 4.340 -0.000 0.000 0.222 347 Q C -0.016 175.979 176.000 -0.009 0.000 0.887 347 Q CA -0.176 55.622 55.803 -0.008 0.000 0.958 347 Q CB 0.416 29.149 28.738 -0.007 0.000 1.058 347 Q HN 0.431 nan 8.270 nan 0.000 0.459 348 V N 1.387 121.295 119.914 -0.011 0.000 2.348 348 V HA 0.008 4.128 4.120 -0.000 0.000 0.270 348 V C 0.903 176.989 176.094 -0.013 0.000 1.037 348 V CA 0.185 62.478 62.300 -0.013 0.000 0.872 348 V CB 1.404 33.218 31.823 -0.015 0.000 1.002 348 V HN 0.305 nan 8.190 nan 0.000 0.464 349 E N 4.336 124.529 120.200 -0.012 0.000 2.005 349 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 349 E C 0.581 177.171 176.600 -0.017 0.000 0.987 349 E CA 1.307 57.699 56.400 -0.012 0.000 0.814 349 E CB 0.344 30.038 29.700 -0.010 0.000 0.772 349 E HN 0.745 nan 8.360 nan 0.000 0.453 350 E N -1.309 118.879 120.200 -0.020 0.000 2.460 350 E HA 0.484 4.834 4.350 -0.000 0.000 0.277 350 E C -1.474 175.103 176.600 -0.037 0.000 1.010 350 E CA -0.836 55.547 56.400 -0.029 0.000 0.838 350 E CB 1.951 31.631 29.700 -0.033 0.000 1.448 350 E HN -0.004 nan 8.360 nan 0.000 0.462 351 V N 0.705 120.587 119.914 -0.052 0.000 3.012 351 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 351 V C -1.498 174.530 176.094 -0.110 0.000 1.166 351 V CA -0.637 61.622 62.300 -0.067 0.000 0.974 351 V CB 2.242 34.033 31.823 -0.054 0.000 1.040 351 V HN 0.512 nan 8.190 nan 0.000 0.428 352 R N 3.511 123.918 120.500 -0.155 0.000 2.698 352 R HA 0.774 5.114 4.340 -0.000 0.000 0.275 352 R C -1.899 174.224 176.300 -0.294 0.000 1.001 352 R CA -0.744 55.186 56.100 -0.284 0.000 0.896 352 R CB 2.214 32.243 30.300 -0.452 0.000 1.218 352 R HN 0.378 nan 8.270 nan 0.000 0.462 353 V N 3.055 122.778 119.914 -0.317 0.000 2.482 353 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 353 V C -1.406 174.602 176.094 -0.145 0.000 1.026 353 V CA -0.716 61.480 62.300 -0.175 0.000 0.856 353 V CB 1.366 33.142 31.823 -0.077 0.000 1.001 353 V HN 0.562 nan 8.190 nan 0.000 0.424 354 Y N 2.315 122.614 120.300 -0.002 0.000 2.446 354 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 354 Y C 0.727 176.626 175.900 -0.001 0.000 1.055 354 Y CA -0.870 57.229 58.100 -0.002 0.000 1.101 354 Y CB 1.965 40.424 38.460 -0.002 0.000 1.221 354 Y HN 0.721 nan 8.280 nan 0.000 0.460 355 D N 0.376 120.883 120.400 0.178 0.000 2.845 355 D HA 0.472 5.112 4.640 -0.000 0.000 0.272 355 D C 0.465 176.798 176.300 0.055 0.000 1.275 355 D CA 1.064 55.117 54.000 0.090 0.000 1.029 355 D CB 0.644 41.482 40.800 0.063 0.000 1.131 355 D HN 0.786 nan 8.370 nan 0.000 0.423 356 G N 0.000 108.820 108.800 0.034 0.000 5.446 356 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 356 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 356 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925