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 1vs6_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.075 176.094 -0.032 0.000 1.182 3 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 3 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 4 K N -1.485 118.896 120.400 -0.032 0.000 2.255 4 K HA 0.256 4.576 4.320 0.000 0.000 0.161 4 K C 0.113 176.700 176.600 -0.022 0.000 1.937 4 K CA 0.477 56.749 56.287 -0.025 0.000 1.030 4 K CB -0.139 32.348 32.500 -0.022 0.000 1.857 4 K HN 0.875 nan 8.250 nan 0.000 0.500 5 C N 0.617 119.901 119.300 -0.027 0.000 3.188 5 C HA 0.719 5.179 4.460 0.000 0.000 0.379 5 C C -0.986 173.984 174.990 -0.033 0.000 2.263 5 C CA -1.126 57.879 59.018 -0.023 0.000 1.616 5 C CB 1.023 28.753 27.740 -0.016 0.000 2.632 5 C HN 0.041 nan 8.230 nan 0.000 0.488 6 K N 1.884 122.266 120.400 -0.030 0.000 2.274 6 K HA 0.626 4.946 4.320 0.000 0.000 0.262 6 K C -2.289 174.270 176.600 -0.067 0.000 0.961 6 K CA -0.900 55.363 56.287 -0.040 0.000 0.833 6 K CB 1.551 34.040 32.500 -0.018 0.000 1.102 6 K HN 0.665 nan 8.250 nan 0.000 0.436 7 P HA 0.303 nan 4.420 nan 0.000 0.336 7 P C -0.424 176.811 177.300 -0.108 0.000 1.288 7 P CA -0.283 62.757 63.100 -0.101 0.000 0.766 7 P CB 0.371 32.001 31.700 -0.116 0.000 1.461 8 T N -2.721 111.776 114.554 -0.094 0.000 2.927 8 T HA 0.510 4.860 4.350 0.000 0.000 0.281 8 T C 0.156 174.793 174.700 -0.105 0.000 0.998 8 T CA -0.649 61.400 62.100 -0.085 0.000 1.019 8 T CB 0.443 69.275 68.868 -0.060 0.000 1.061 8 T HN 0.475 nan 8.240 nan 0.000 0.518 9 S N 1.254 116.898 115.700 -0.094 0.000 2.433 9 S HA 0.584 5.054 4.470 0.000 0.000 0.310 9 S C -2.639 171.920 174.600 -0.070 0.000 1.097 9 S CA -1.169 56.972 58.200 -0.098 0.000 1.103 9 S CB 0.222 63.363 63.200 -0.099 0.000 0.992 9 S HN 0.632 nan 8.310 nan 0.000 0.469 10 P HA 0.360 nan 4.420 nan 0.000 0.271 10 P C 0.030 177.307 177.300 -0.038 0.000 1.233 10 P CA -0.080 62.992 63.100 -0.047 0.000 0.795 10 P CB 0.240 31.912 31.700 -0.046 0.000 0.936 11 G N 0.458 109.242 108.800 -0.026 0.000 2.704 11 G HA2 0.278 4.238 3.960 0.000 0.000 0.279 11 G HA3 0.278 4.238 3.960 0.000 0.000 0.279 11 G C -0.653 174.243 174.900 -0.007 0.000 1.510 11 G CA -0.550 44.539 45.100 -0.018 0.000 1.144 11 G HN 0.185 nan 8.290 nan 0.000 0.564 12 R N 0.875 121.374 120.500 -0.001 0.000 2.678 12 R HA 0.043 4.383 4.340 0.000 0.000 0.264 12 R C 0.767 177.083 176.300 0.025 0.000 0.995 12 R CA 0.161 56.267 56.100 0.010 0.000 1.098 12 R CB 0.573 30.881 30.300 0.014 0.000 0.949 12 R HN 0.836 nan 8.270 nan 0.000 0.422 13 R N 0.716 121.235 120.500 0.033 0.000 2.589 13 R HA 0.193 4.533 4.340 0.000 0.000 0.293 13 R C -0.557 175.804 176.300 0.101 0.000 0.963 13 R CA -0.806 55.328 56.100 0.056 0.000 0.905 13 R CB 0.778 31.100 30.300 0.037 0.000 1.144 13 R HN 0.436 nan 8.270 nan 0.000 0.459 14 H N 2.323 121.387 119.070 -0.010 0.000 3.299 14 H HA -0.009 4.547 4.556 0.000 0.000 0.225 14 H C 0.028 175.351 175.328 -0.008 0.000 0.834 14 H CA 0.475 56.518 56.048 -0.009 0.000 1.370 14 H CB 0.092 29.849 29.762 -0.008 0.000 1.526 14 H HN 0.529 nan 8.280 nan 0.000 0.504 15 V N 3.546 123.415 119.914 -0.075 0.000 3.161 15 V HA 0.025 4.145 4.120 0.000 0.000 0.228 15 V C 0.199 176.220 176.094 -0.122 0.000 1.415 15 V CA 0.417 62.671 62.300 -0.078 0.000 1.285 15 V CB 0.896 32.701 31.823 -0.030 0.000 1.100 15 V HN 0.423 nan 8.190 nan 0.000 0.478 16 V N 1.298 121.139 119.914 -0.121 0.000 2.886 16 V HA 0.344 4.464 4.120 0.000 0.000 0.368 16 V C -0.783 175.251 176.094 -0.099 0.000 1.313 16 V CA -0.804 61.432 62.300 -0.108 0.000 1.491 16 V CB 0.426 32.213 31.823 -0.061 0.000 1.345 16 V HN 0.658 nan 8.190 nan 0.000 0.646 17 K N -0.103 120.201 120.400 -0.161 0.000 5.349 17 K HA -0.141 4.179 4.320 0.000 0.000 0.360 17 K C -0.594 176.006 176.600 0.001 0.000 0.960 17 K CA 0.644 56.890 56.287 -0.068 0.000 1.134 17 K CB -1.176 31.297 32.500 -0.043 0.000 1.782 17 K HN 0.512 nan 8.250 nan 0.000 0.408 18 V N 0.154 120.096 119.914 0.046 0.000 3.007 18 V HA 0.839 4.959 4.120 0.000 0.000 0.311 18 V C 0.338 176.469 176.094 0.062 0.000 1.120 18 V CA -1.091 61.234 62.300 0.043 0.000 0.980 18 V CB 2.442 34.279 31.823 0.023 0.000 1.033 18 V HN 0.209 nan 8.190 nan 0.000 0.429 19 V N 0.067 120.003 119.914 0.037 0.000 3.076 19 V HA 0.504 4.624 4.120 0.000 0.000 0.311 19 V C -0.388 175.712 176.094 0.011 0.000 1.346 19 V CA -1.376 60.940 62.300 0.027 0.000 1.056 19 V CB 1.965 33.802 31.823 0.024 0.000 1.093 19 V HN 0.875 nan 8.190 nan 0.000 0.468 20 N N 2.668 121.369 118.700 0.002 0.000 2.052 20 N HA 0.002 4.742 4.740 0.000 0.000 0.283 20 N C -2.056 173.449 175.510 -0.009 0.000 1.272 20 N CA 0.172 53.217 53.050 -0.009 0.000 0.810 20 N CB 0.264 38.744 38.487 -0.012 0.000 1.042 20 N HN 0.538 nan 8.380 nan 0.000 0.483 21 P HA 0.351 nan 4.420 nan 0.000 0.304 21 P C -0.994 176.283 177.300 -0.038 0.000 1.355 21 P CA 0.260 63.345 63.100 -0.025 0.000 0.838 21 P CB 0.768 32.450 31.700 -0.030 0.000 2.121 22 E N -1.088 119.076 120.200 -0.060 0.000 4.494 22 E HA 0.390 4.740 4.350 0.000 0.000 0.391 22 E C -2.006 174.525 176.600 -0.115 0.000 1.076 22 E CA -0.190 56.156 56.400 -0.089 0.000 0.781 22 E CB -1.094 28.570 29.700 -0.060 0.000 1.201 22 E HN 0.338 nan 8.360 nan 0.000 0.576 23 L N 1.576 122.718 121.223 -0.135 0.000 2.506 23 L HA 0.761 5.101 4.340 0.000 0.000 0.257 23 L C -0.581 176.212 176.870 -0.129 0.000 0.964 23 L CA -0.810 53.961 54.840 -0.115 0.000 0.836 23 L CB 1.661 43.670 42.059 -0.084 0.000 1.384 23 L HN 0.545 nan 8.230 nan 0.000 0.410 24 H N 0.792 119.774 119.070 -0.147 0.000 2.517 24 H HA 0.392 4.948 4.556 0.000 0.000 0.346 24 H C 0.268 175.547 175.328 -0.081 0.000 1.222 24 H CA -0.404 55.566 56.048 -0.129 0.000 1.314 24 H CB 2.173 31.902 29.762 -0.056 0.000 1.609 24 H HN 0.806 nan 8.280 nan 0.000 0.571 25 K N 0.738 121.240 120.400 0.171 0.000 2.113 25 K HA -0.019 4.301 4.320 0.000 0.000 0.208 25 K C 0.013 176.696 176.600 0.138 0.000 1.047 25 K CA 1.279 57.647 56.287 0.135 0.000 0.928 25 K CB -0.361 32.230 32.500 0.152 0.000 0.716 25 K HN 0.848 nan 8.250 nan 0.000 0.446 26 G N -0.995 107.919 108.800 0.189 0.000 2.318 26 G HA2 0.241 4.201 3.960 0.000 0.000 0.302 26 G HA3 0.241 4.201 3.960 0.000 0.000 0.302 26 G C -1.485 173.373 174.900 -0.070 0.000 1.633 26 G CA -0.795 44.321 45.100 0.027 0.000 0.965 26 G HN -0.027 nan 8.290 nan 0.000 0.698 27 K N 1.001 121.310 120.400 -0.150 0.000 3.239 27 K HA 0.446 4.766 4.320 0.000 0.000 0.204 27 K C -2.432 173.971 176.600 -0.328 0.000 1.126 27 K CA -1.661 54.470 56.287 -0.261 0.000 0.948 27 K CB 1.304 33.577 32.500 -0.378 0.000 0.818 27 K HN 0.306 nan 8.250 nan 0.000 0.480 28 P HA -0.221 nan 4.420 nan 0.000 0.061 28 P C -0.931 176.464 177.300 0.157 0.000 0.594 28 P CA 1.222 64.331 63.100 0.015 0.000 1.066 28 P CB -0.694 31.050 31.700 0.074 0.000 1.777 29 F N -1.362 118.604 119.950 0.027 0.000 2.205 29 F HA 0.297 4.824 4.527 0.000 0.000 0.318 29 F C -1.076 174.748 175.800 0.039 0.000 1.084 29 F CA -0.802 57.217 58.000 0.030 0.000 0.902 29 F CB -0.754 38.264 39.000 0.031 0.000 4.068 29 F HN 0.036 nan 8.300 nan 0.000 0.168 30 A N 1.340 124.379 122.820 0.364 0.000 2.661 30 A HA 0.639 4.959 4.320 0.000 0.000 0.278 30 A C -2.255 175.507 177.584 0.297 0.000 1.090 30 A CA 0.419 52.572 52.037 0.193 0.000 0.969 30 A CB -0.249 18.794 19.000 0.071 0.000 1.240 30 A HN 0.769 nan 8.150 nan 0.000 0.578 31 P HA 0.489 nan 4.420 nan 0.000 0.239 31 P C 0.265 177.700 177.300 0.226 0.000 1.807 31 P CA -0.469 62.776 63.100 0.243 0.000 1.132 31 P CB -0.701 31.083 31.700 0.139 0.000 1.903 32 L N -2.462 118.992 121.223 0.386 0.000 3.921 32 L HA -0.301 4.039 4.340 0.000 0.000 0.332 32 L C 0.355 177.302 176.870 0.129 0.000 1.232 32 L CA 0.656 55.716 54.840 0.366 0.000 1.355 32 L CB -1.254 41.100 42.059 0.492 0.000 1.436 32 L HN 0.089 nan 8.230 nan 0.000 0.611 33 L N -0.794 120.520 121.223 0.151 0.000 3.277 33 L HA 0.188 4.529 4.340 0.000 0.000 0.178 33 L C 1.560 178.459 176.870 0.048 0.000 1.384 33 L CA 1.137 55.998 54.840 0.035 0.000 1.254 33 L CB 0.153 42.212 42.059 0.000 0.000 1.593 33 L HN 1.181 nan 8.230 nan 0.000 0.748 34 E N -1.367 118.865 120.200 0.053 0.000 2.145 34 E HA 0.018 4.368 4.350 0.000 0.000 0.199 34 E C -0.072 176.532 176.600 0.008 0.000 1.006 34 E CA -0.171 56.245 56.400 0.028 0.000 1.418 34 E CB -0.379 29.326 29.700 0.007 0.000 3.464 34 E HN 0.062 nan 8.360 nan 0.000 1.000 35 K N 2.979 123.397 120.400 0.030 0.000 2.079 35 K HA 0.231 4.551 4.320 0.000 0.000 0.255 35 K C -0.507 176.051 176.600 -0.070 0.000 1.114 35 K CA 0.443 56.736 56.287 0.010 0.000 1.056 35 K CB -0.754 31.788 32.500 0.070 0.000 1.176 35 K HN 0.420 nan 8.250 nan 0.000 0.353 36 N N -0.908 117.737 118.700 -0.092 0.000 2.961 36 N HA 0.208 4.948 4.740 0.000 0.000 0.245 36 N C -0.687 174.772 175.510 -0.085 0.000 1.404 36 N CA -0.803 52.156 53.050 -0.150 0.000 0.880 36 N CB 1.311 39.648 38.487 -0.250 0.000 1.461 36 N HN 0.286 nan 8.380 nan 0.000 0.510 37 S N 0.421 116.072 115.700 -0.083 0.000 3.574 37 S HA 0.320 4.790 4.470 0.000 0.000 0.212 37 S C 0.851 175.436 174.600 -0.025 0.000 1.056 37 S CA 0.357 58.530 58.200 -0.045 0.000 1.501 37 S CB 0.250 63.424 63.200 -0.043 0.000 0.931 37 S HN 0.850 nan 8.310 nan 0.000 0.630 38 K N -0.517 119.873 120.400 -0.017 0.000 2.511 38 K HA 0.487 4.807 4.320 0.000 0.000 0.209 38 K C 0.156 176.754 176.600 -0.003 0.000 1.301 38 K CA 0.456 56.741 56.287 -0.004 0.000 0.967 38 K CB 0.096 32.593 32.500 -0.003 0.000 1.109 38 K HN 0.779 nan 8.250 nan 0.000 0.561 39 S N -1.075 114.619 115.700 -0.009 0.000 3.377 39 S HA -0.052 4.418 4.470 0.000 0.000 0.846 39 S C 0.622 175.220 174.600 -0.002 0.000 1.142 39 S CA 0.002 58.198 58.200 -0.007 0.000 1.051 39 S CB -1.190 62.009 63.200 -0.001 0.000 0.704 39 S HN 0.853 nan 8.310 nan 0.000 0.286 40 G N 2.253 111.053 108.800 -0.001 0.000 2.522 40 G HA2 0.545 4.505 3.960 0.000 0.000 0.223 40 G HA3 0.545 4.505 3.960 0.000 0.000 0.223 40 G C 1.104 176.008 174.900 0.007 0.000 1.565 40 G CA 0.538 45.640 45.100 0.003 0.000 1.053 40 G HN 1.769 nan 8.290 nan 0.000 0.547 41 G N -1.822 106.985 108.800 0.012 0.000 2.610 41 G HA2 0.371 4.331 3.960 0.000 0.000 0.171 41 G HA3 0.371 4.331 3.960 0.000 0.000 0.171 41 G C 0.565 175.480 174.900 0.025 0.000 1.281 41 G CA 0.363 45.476 45.100 0.023 0.000 0.691 41 G HN 0.633 nan 8.290 nan 0.000 0.691 42 R N 0.182 120.693 120.500 0.019 0.000 3.018 42 R HA 0.430 4.770 4.340 0.000 0.000 0.243 42 R C -1.470 174.832 176.300 0.003 0.000 1.315 42 R CA -0.667 55.439 56.100 0.009 0.000 1.039 42 R CB 1.461 31.768 30.300 0.011 0.000 1.315 42 R HN 0.256 nan 8.270 nan 0.000 0.492 43 N N 1.234 119.933 118.700 -0.002 0.000 2.558 43 N HA 0.225 4.965 4.740 0.000 0.000 0.233 43 N C -1.876 173.640 175.510 0.010 0.000 1.038 43 N CA -0.134 52.917 53.050 0.001 0.000 0.934 43 N CB 0.222 38.705 38.487 -0.006 0.000 1.175 43 N HN 0.542 nan 8.380 nan 0.000 0.512 44 N N 1.401 120.108 118.700 0.012 0.000 2.935 44 N HA 0.293 5.033 4.740 0.000 0.000 0.248 44 N C -2.201 173.317 175.510 0.012 0.000 1.276 44 N CA -0.820 52.240 53.050 0.015 0.000 0.906 44 N CB 1.044 39.540 38.487 0.015 0.000 1.564 44 N HN 0.607 nan 8.380 nan 0.000 0.500 45 N N 0.234 118.941 118.700 0.012 0.000 2.549 45 N HA 0.433 5.173 4.740 0.000 0.000 0.281 45 N C -0.426 175.089 175.510 0.008 0.000 1.084 45 N CA -0.013 53.042 53.050 0.009 0.000 0.862 45 N CB 1.260 39.751 38.487 0.007 0.000 1.333 45 N HN 0.750 nan 8.380 nan 0.000 0.523 46 G N 3.250 112.054 108.800 0.007 0.000 2.357 46 G HA2 -0.276 3.684 3.960 0.000 0.000 0.282 46 G HA3 -0.276 3.684 3.960 0.000 0.000 0.282 46 G C 0.458 175.363 174.900 0.007 0.000 0.910 46 G CA 1.304 46.408 45.100 0.006 0.000 1.267 46 G HN 1.063 nan 8.290 nan 0.000 0.476 47 R N -1.567 118.938 120.500 0.009 0.000 3.721 47 R HA -0.197 4.144 4.340 0.000 0.000 0.100 47 R C 1.069 177.376 176.300 0.013 0.000 0.657 47 R CA 0.327 56.433 56.100 0.010 0.000 1.003 47 R CB -1.514 28.791 30.300 0.008 0.000 0.852 47 R HN 0.542 nan 8.270 nan 0.000 0.612 48 I N 2.601 123.178 120.570 0.013 0.000 3.160 48 I HA -0.196 3.974 4.170 0.000 0.000 0.311 48 I C 2.104 178.234 176.117 0.021 0.000 1.218 48 I CA 1.268 62.578 61.300 0.016 0.000 1.440 48 I CB -0.166 37.843 38.000 0.015 0.000 1.310 48 I HN 0.690 nan 8.210 nan 0.000 0.575 49 T N 2.833 117.404 114.554 0.029 0.000 2.674 49 T HA -0.122 4.228 4.350 0.000 0.000 0.265 49 T C 0.478 175.202 174.700 0.040 0.000 1.039 49 T CA 1.719 63.842 62.100 0.038 0.000 1.150 49 T CB -0.177 68.724 68.868 0.056 0.000 0.864 49 T HN 0.823 nan 8.240 nan 0.000 0.427 50 T N 1.837 116.420 114.554 0.048 0.000 0.561 50 T HA -0.090 4.260 4.350 0.000 0.000 0.771 50 T C -0.445 174.289 174.700 0.057 0.000 0.992 50 T CA 0.326 62.452 62.100 0.044 0.000 4.065 50 T CB -0.466 68.416 68.868 0.023 0.000 2.296 50 T HN 0.939 nan 8.240 nan 0.000 0.396 51 R N 1.206 121.753 120.500 0.078 0.000 2.557 51 R HA -0.188 4.152 4.340 0.000 0.000 0.289 51 R C 0.397 176.722 176.300 0.042 0.000 1.001 51 R CA 1.576 57.713 56.100 0.063 0.000 0.869 51 R CB -2.087 28.221 30.300 0.014 0.000 2.320 51 R HN 0.992 nan 8.270 nan 0.000 0.517 52 H N 2.270 121.362 119.070 0.036 0.000 2.540 52 H HA 0.344 4.900 4.556 0.000 0.000 0.383 52 H C 0.987 176.325 175.328 0.018 0.000 1.859 52 H CA 0.175 56.238 56.048 0.026 0.000 1.451 52 H CB 0.413 30.196 29.762 0.035 0.000 1.584 52 H HN 0.620 nan 8.280 nan 0.000 0.575 53 I N -1.091 119.518 120.570 0.065 0.000 8.549 53 I HA -0.120 4.050 4.170 0.000 0.000 0.126 53 I C 0.366 176.450 176.117 -0.056 0.000 1.858 53 I CA 1.568 62.851 61.300 -0.028 0.000 2.038 53 I CB -0.874 37.052 38.000 -0.123 0.000 3.851 53 I HN 1.284 nan 8.210 nan 0.000 0.169 54 G N 3.377 112.129 108.800 -0.080 0.000 2.873 54 G HA2 0.608 4.568 3.960 0.000 0.000 0.507 54 G HA3 0.608 4.568 3.960 0.000 0.000 0.507 54 G C -0.344 174.484 174.900 -0.120 0.000 1.440 54 G CA -0.217 44.828 45.100 -0.092 0.000 1.016 54 G HN 1.721 nan 8.290 nan 0.000 0.615 55 G N 0.120 108.814 108.800 -0.176 0.000 2.927 55 G HA2 0.896 4.856 3.960 0.000 0.000 0.111 55 G HA3 0.896 4.856 3.960 0.000 0.000 0.111 55 G C 1.302 176.061 174.900 -0.235 0.000 1.198 55 G CA 1.746 46.727 45.100 -0.198 0.000 1.382 55 G HN 2.750 nan 8.290 nan 0.000 0.663 56 G N -0.537 108.010 108.800 -0.421 0.000 2.598 56 G HA2 -0.054 3.906 3.960 0.000 0.000 0.269 56 G HA3 -0.054 3.906 3.960 0.000 0.000 0.269 56 G C 0.046 174.931 174.900 -0.024 0.000 1.289 56 G CA 0.904 45.783 45.100 -0.368 0.000 0.926 56 G HN 1.273 nan 8.290 nan 0.000 0.567 57 H N -0.830 118.221 119.070 -0.031 0.000 3.681 57 H HA 0.495 5.051 4.556 0.000 0.000 0.332 57 H C 0.027 175.368 175.328 0.022 0.000 1.668 57 H CA -0.342 55.715 56.048 0.015 0.000 1.170 57 H CB 1.539 31.335 29.762 0.057 0.000 1.645 57 H HN 0.918 nan 8.280 nan 0.000 0.703 58 K N 1.289 121.726 120.400 0.061 0.000 6.865 58 K HA -0.216 4.104 4.320 0.000 0.000 0.761 58 K C -1.490 175.109 176.600 -0.001 0.000 2.274 58 K CA 1.070 57.363 56.287 0.010 0.000 1.700 58 K CB -0.715 31.823 32.500 0.062 0.000 1.937 58 K HN 0.728 nan 8.250 nan 0.000 0.307 59 Q N 1.753 121.536 119.800 -0.029 0.000 2.269 59 Q HA 0.779 5.119 4.340 0.000 0.000 0.437 59 Q C -0.656 175.346 176.000 0.004 0.000 0.480 59 Q CA -0.493 55.304 55.803 -0.009 0.000 1.012 59 Q CB 0.297 29.029 28.738 -0.010 0.000 0.925 59 Q HN 1.485 nan 8.270 nan 0.000 0.325 60 A N -0.589 122.241 122.820 0.017 0.000 6.495 60 A HA -0.062 4.258 4.320 0.000 0.000 0.228 60 A C -1.111 176.556 177.584 0.138 0.000 2.309 60 A CA 0.540 52.608 52.037 0.051 0.000 0.692 60 A CB -1.624 17.402 19.000 0.044 0.000 0.890 60 A HN 1.395 nan 8.150 nan 0.000 0.359 61 Y N -1.405 118.864 120.300 -0.052 0.000 2.585 61 Y HA -0.036 4.514 4.550 0.000 0.000 0.029 61 Y C 0.967 176.812 175.900 -0.092 0.000 1.781 61 Y CA 1.485 59.542 58.100 -0.072 0.000 1.362 61 Y CB -0.255 38.151 38.460 -0.090 0.000 2.012 61 Y HN 1.093 nan 8.280 nan 0.000 0.266 62 R N 3.553 123.898 120.500 -0.259 0.000 2.306 62 R HA 0.334 4.674 4.340 0.000 0.000 0.183 62 R C 0.450 176.526 176.300 -0.373 0.000 0.937 62 R CA 1.406 57.369 56.100 -0.229 0.000 1.118 62 R CB 0.320 30.528 30.300 -0.153 0.000 1.224 62 R HN 0.793 nan 8.270 nan 0.000 0.597 63 I N -0.181 120.095 120.570 -0.490 0.000 9.312 63 I HA -0.315 3.855 4.170 0.000 0.000 0.128 63 I C 0.353 176.235 176.117 -0.392 0.000 1.869 63 I CA 1.012 61.972 61.300 -0.567 0.000 2.043 63 I CB -1.613 35.897 38.000 -0.816 0.000 3.992 63 I HN 0.214 nan 8.210 nan 0.000 0.171 64 V N -3.060 116.621 119.914 -0.389 0.000 3.446 64 V HA 0.728 4.848 4.120 0.000 0.000 0.315 64 V C -0.003 175.850 176.094 -0.402 0.000 1.645 64 V CA 0.043 62.137 62.300 -0.343 0.000 0.937 64 V CB 0.966 32.684 31.823 -0.175 0.000 0.999 64 V HN 1.363 nan 8.190 nan 0.000 0.484 65 D N -1.023 119.193 120.400 -0.306 0.000 10.830 65 D HA -0.138 4.502 4.640 0.000 0.000 0.342 65 D C -1.331 174.714 176.300 -0.425 0.000 3.116 65 D CA 1.373 55.242 54.000 -0.218 0.000 2.688 65 D CB -0.290 40.492 40.800 -0.031 0.000 1.183 65 D HN 0.647 nan 8.370 nan 0.000 0.934 66 F N 1.065 121.023 119.950 0.013 0.000 4.592 66 F HA 0.124 4.651 4.527 0.000 0.000 0.337 66 F C 1.523 177.317 175.800 -0.009 0.000 1.033 66 F CA -0.285 57.710 58.000 -0.008 0.000 0.843 66 F CB -0.441 38.551 39.000 -0.013 0.000 1.968 66 F HN 0.499 nan 8.300 nan 0.000 0.491 67 K N 1.473 122.015 120.400 0.237 0.000 2.440 67 K HA -0.356 3.964 4.320 0.000 0.000 0.196 67 K C -0.234 176.408 176.600 0.071 0.000 0.753 67 K CA 2.592 58.938 56.287 0.098 0.000 1.072 67 K CB -0.928 31.619 32.500 0.078 0.000 1.177 67 K HN 0.603 nan 8.250 nan 0.000 0.608 68 R N 0.525 121.065 120.500 0.066 0.000 2.794 68 R HA -0.061 4.279 4.340 0.000 0.000 0.283 68 R C -0.027 176.276 176.300 0.006 0.000 1.022 68 R CA 0.414 56.537 56.100 0.039 0.000 0.644 68 R CB -1.871 28.462 30.300 0.056 0.000 1.453 68 R HN 0.506 nan 8.270 nan 0.000 0.387 69 N N 1.511 120.207 118.700 -0.007 0.000 2.094 69 N HA -0.158 4.582 4.740 0.000 0.000 0.191 69 N C 0.980 176.462 175.510 -0.046 0.000 1.023 69 N CA 1.175 54.212 53.050 -0.021 0.000 0.857 69 N CB 0.045 38.517 38.487 -0.024 0.000 1.013 69 N HN 0.448 nan 8.380 nan 0.000 0.426 70 K N 1.300 121.649 120.400 -0.086 0.000 2.494 70 K HA -0.091 4.229 4.320 0.000 0.000 0.273 70 K C -0.521 176.023 176.600 -0.094 0.000 0.970 70 K CA 0.721 56.925 56.287 -0.139 0.000 0.963 70 K CB 0.555 32.879 32.500 -0.293 0.000 0.913 70 K HN -0.051 nan 8.250 nan 0.000 0.502 71 D N 0.644 120.993 120.400 -0.085 0.000 3.368 71 D HA 0.200 4.840 4.640 0.000 0.000 0.189 71 D C -0.390 175.897 176.300 -0.021 0.000 1.279 71 D CA -0.080 53.898 54.000 -0.037 0.000 1.206 71 D CB -0.421 40.365 40.800 -0.023 0.000 1.136 71 D HN 0.636 nan 8.370 nan 0.000 0.490 72 G N 0.404 109.199 108.800 -0.007 0.000 2.529 72 G HA2 0.305 4.265 3.960 0.000 0.000 0.285 72 G HA3 0.305 4.265 3.960 0.000 0.000 0.285 72 G C -0.578 174.330 174.900 0.013 0.000 0.632 72 G CA 0.713 45.819 45.100 0.009 0.000 2.116 72 G HN 0.132 nan 8.290 nan 0.000 0.538 73 I N 1.785 122.379 120.570 0.039 0.000 2.529 73 I HA 0.279 4.449 4.170 0.000 0.000 0.284 73 I C -2.384 173.849 176.117 0.193 0.000 1.088 73 I CA -2.327 59.016 61.300 0.072 0.000 1.062 73 I CB 2.663 40.654 38.000 -0.015 0.000 1.218 73 I HN -0.035 nan 8.210 nan 0.000 0.442 74 P HA 0.131 nan 4.420 nan 0.000 0.255 74 P C -0.498 176.869 177.300 0.112 0.000 1.173 74 P CA 0.286 63.449 63.100 0.106 0.000 0.780 74 P CB 0.354 32.089 31.700 0.057 0.000 0.758 75 A N 3.506 126.343 122.820 0.027 0.000 2.256 75 A HA 0.738 5.058 4.320 0.000 0.000 0.318 75 A C -0.668 176.804 177.584 -0.187 0.000 1.103 75 A CA -0.479 51.397 52.037 -0.269 0.000 0.860 75 A CB 1.130 19.835 19.000 -0.492 0.000 1.182 75 A HN 0.324 nan 8.150 nan 0.000 0.501 76 V N 0.840 120.608 119.914 -0.243 0.000 2.655 76 V HA 0.202 4.322 4.120 0.000 0.000 0.301 76 V C -0.456 175.553 176.094 -0.141 0.000 1.082 76 V CA -0.643 61.574 62.300 -0.139 0.000 0.899 76 V CB 1.583 33.349 31.823 -0.095 0.000 1.014 76 V HN 0.673 nan 8.190 nan 0.000 0.429 77 V N 4.473 124.332 119.914 -0.091 0.000 2.434 77 V HA 0.028 4.148 4.120 0.000 0.000 0.281 77 V C 1.568 177.637 176.094 -0.042 0.000 1.005 77 V CA 0.573 62.836 62.300 -0.063 0.000 1.089 77 V CB 0.566 32.376 31.823 -0.022 0.000 0.978 77 V HN 0.973 nan 8.190 nan 0.000 0.474 78 E N 3.562 123.730 120.200 -0.053 0.000 2.028 78 E HA -0.041 4.309 4.350 0.000 0.000 0.191 78 E C 0.959 177.587 176.600 0.047 0.000 0.988 78 E CA 0.841 57.224 56.400 -0.027 0.000 0.799 78 E CB 0.304 29.965 29.700 -0.066 0.000 0.755 78 E HN 0.605 nan 8.360 nan 0.000 0.447 79 R N -1.167 119.388 120.500 0.092 0.000 2.907 79 R HA 0.218 4.558 4.340 0.000 0.000 0.246 79 R C -1.415 174.975 176.300 0.151 0.000 1.082 79 R CA -0.208 55.989 56.100 0.162 0.000 1.003 79 R CB 0.112 30.633 30.300 0.369 0.000 1.261 79 R HN -0.071 nan 8.270 nan 0.000 0.474 80 L N 2.292 123.548 121.223 0.056 0.000 2.473 80 L HA 0.449 4.789 4.340 0.000 0.000 0.268 80 L C 0.251 177.118 176.870 -0.004 0.000 1.215 80 L CA 0.272 55.122 54.840 0.017 0.000 0.823 80 L CB 0.639 42.650 42.059 -0.080 0.000 1.099 80 L HN 0.692 nan 8.230 nan 0.000 0.483 81 E N 0.118 120.343 120.200 0.042 0.000 2.380 81 E HA 0.184 4.534 4.350 0.000 0.000 0.281 81 E C -1.797 174.874 176.600 0.119 0.000 0.999 81 E CA -0.770 55.660 56.400 0.051 0.000 0.800 81 E CB 1.748 31.607 29.700 0.265 0.000 1.228 81 E HN 0.359 nan 8.360 nan 0.000 0.436 82 Y N 2.775 123.063 120.300 -0.019 0.000 2.346 82 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 82 Y C -0.763 175.175 175.900 0.063 0.000 1.178 82 Y CA -0.059 58.042 58.100 0.001 0.000 1.331 82 Y CB 0.985 39.436 38.460 -0.014 0.000 1.253 82 Y HN 0.404 nan 8.280 nan 0.000 0.529 83 D N 7.868 127.905 120.400 -0.604 0.000 2.620 83 D HA 0.337 4.977 4.640 0.000 0.000 0.252 83 D C -2.894 172.961 176.300 -0.742 0.000 1.207 83 D CA -2.064 51.654 54.000 -0.470 0.000 0.884 83 D CB 2.103 42.770 40.800 -0.222 0.000 1.262 83 D HN 0.303 nan 8.370 nan 0.000 0.552 84 P HA 0.079 nan 4.420 nan 0.000 0.270 84 P C 0.370 177.591 177.300 -0.131 0.000 1.221 84 P CA 0.232 63.131 63.100 -0.335 0.000 0.788 84 P CB 0.538 32.152 31.700 -0.143 0.000 0.904 85 N N -1.602 117.080 118.700 -0.030 0.000 1.978 85 N HA -0.281 4.459 4.740 0.000 0.000 0.217 85 N C -0.088 175.430 175.510 0.014 0.000 0.677 85 N CA 2.414 55.467 53.050 0.006 0.000 4.021 85 N CB -1.297 37.188 38.487 -0.002 0.000 0.740 85 N HN 0.588 nan 8.380 nan 0.000 0.276 86 R N 0.695 121.186 120.500 -0.014 0.000 2.229 86 R HA 0.609 4.949 4.340 0.000 0.000 0.332 86 R C -0.567 175.735 176.300 0.004 0.000 0.989 86 R CA -0.225 55.878 56.100 0.006 0.000 0.842 86 R CB 1.346 31.652 30.300 0.011 0.000 1.119 86 R HN 0.208 nan 8.270 nan 0.000 0.456 87 S N 1.843 117.567 115.700 0.039 0.000 3.869 87 S HA 0.417 4.887 4.470 0.000 0.000 0.241 87 S C 0.453 175.017 174.600 -0.060 0.000 1.363 87 S CA -0.270 57.945 58.200 0.026 0.000 0.894 87 S CB 0.811 64.062 63.200 0.086 0.000 1.519 87 S HN 0.811 nan 8.310 nan 0.000 0.470 88 A N 2.612 125.387 122.820 -0.076 0.000 2.543 88 A HA 0.427 4.747 4.320 0.000 0.000 0.279 88 A C 0.463 178.023 177.584 -0.041 0.000 0.917 88 A CA -0.555 51.458 52.037 -0.039 0.000 1.036 88 A CB -0.628 18.403 19.000 0.051 0.000 1.227 88 A HN 0.780 nan 8.150 nan 0.000 0.503 89 N N -2.006 116.627 118.700 -0.111 0.000 1.527 89 N HA -0.281 4.459 4.740 0.000 0.000 0.109 89 N C 0.310 175.825 175.510 0.008 0.000 0.829 89 N CA 1.653 54.691 53.050 -0.020 0.000 0.846 89 N CB -0.466 38.027 38.487 0.010 0.000 0.864 89 N HN 0.593 nan 8.380 nan 0.000 0.691 90 I N -0.958 119.644 120.570 0.053 0.000 4.708 90 I HA 0.334 4.504 4.170 0.000 0.000 0.300 90 I C -1.006 175.220 176.117 0.181 0.000 1.121 90 I CA 1.723 63.070 61.300 0.078 0.000 1.398 90 I CB 0.077 38.077 38.000 0.001 0.000 1.819 90 I HN 0.992 nan 8.210 nan 0.000 0.490 91 A N 0.177 123.105 122.820 0.180 0.000 2.439 91 A HA -0.149 4.171 4.320 0.000 0.000 0.686 91 A C 0.193 177.893 177.584 0.193 0.000 0.142 91 A CA 0.906 53.034 52.037 0.153 0.000 0.040 91 A CB -1.165 17.891 19.000 0.093 0.000 3.973 91 A HN 0.664 nan 8.150 nan 0.000 0.548 92 L N 2.408 123.664 121.223 0.055 0.000 2.370 92 L HA 0.633 4.973 4.340 0.000 0.000 0.191 92 L C 1.005 177.748 176.870 -0.213 0.000 1.203 92 L CA 1.904 56.639 54.840 -0.174 0.000 0.825 92 L CB -0.276 41.692 42.059 -0.152 0.000 1.048 92 L HN 2.064 nan 8.230 nan 0.000 0.487 93 V N 0.426 120.232 119.914 -0.179 0.000 3.322 93 V HA -0.169 3.951 4.120 0.000 0.000 0.477 93 V C -0.571 175.320 176.094 -0.338 0.000 0.682 93 V CA 0.700 62.850 62.300 -0.250 0.000 2.020 93 V CB -1.167 30.497 31.823 -0.265 0.000 2.473 93 V HN 0.616 nan 8.190 nan 0.000 0.500 94 L N 6.326 127.344 121.223 -0.341 0.000 2.354 94 L HA 0.908 5.248 4.340 0.000 0.000 0.269 94 L C -0.641 176.003 176.870 -0.377 0.000 1.005 94 L CA -0.590 54.080 54.840 -0.283 0.000 0.819 94 L CB 2.127 44.102 42.059 -0.139 0.000 1.311 94 L HN 0.554 nan 8.230 nan 0.000 0.423 95 Y N 1.333 121.609 120.300 -0.041 0.000 2.480 95 Y HA 0.399 4.949 4.550 0.000 0.000 0.323 95 Y C 0.402 176.287 175.900 -0.025 0.000 1.267 95 Y CA -0.727 57.356 58.100 -0.029 0.000 1.336 95 Y CB 0.843 39.287 38.460 -0.027 0.000 1.361 95 Y HN 0.386 nan 8.280 nan 0.000 0.518 96 K N 2.743 123.240 120.400 0.160 0.000 3.000 96 K HA 0.052 4.372 4.320 0.000 0.000 0.265 96 K C -1.017 175.622 176.600 0.064 0.000 1.260 96 K CA 0.404 56.737 56.287 0.077 0.000 1.209 96 K CB -0.933 31.602 32.500 0.059 0.000 1.484 96 K HN 0.728 nan 8.250 nan 0.000 0.283 97 D N -1.444 118.997 120.400 0.069 0.000 4.559 97 D HA -0.017 4.623 4.640 0.000 0.000 0.212 97 D C 0.659 176.982 176.300 0.040 0.000 1.399 97 D CA 0.109 54.133 54.000 0.040 0.000 0.822 97 D CB -1.016 39.799 40.800 0.026 0.000 1.402 97 D HN 0.272 nan 8.370 nan 0.000 0.901 98 G N 0.439 109.261 108.800 0.036 0.000 2.216 98 G HA2 -0.399 3.561 3.960 0.000 0.000 0.269 98 G HA3 -0.399 3.561 3.960 0.000 0.000 0.269 98 G C 0.253 175.175 174.900 0.036 0.000 0.981 98 G CA 1.177 46.289 45.100 0.021 0.000 0.658 98 G HN 0.709 nan 8.290 nan 0.000 0.539 99 E N 0.273 120.530 120.200 0.095 0.000 2.390 99 E HA 0.603 4.953 4.350 0.000 0.000 0.261 99 E C 0.694 177.394 176.600 0.168 0.000 1.076 99 E CA -0.237 56.247 56.400 0.140 0.000 0.905 99 E CB 0.247 30.050 29.700 0.173 0.000 0.984 99 E HN 0.396 nan 8.360 nan 0.000 0.427 100 R N 3.686 124.246 120.500 0.099 0.000 2.797 100 R HA 0.285 4.625 4.340 0.000 0.000 0.274 100 R C -0.128 176.149 176.300 -0.037 0.000 1.652 100 R CA -0.771 55.319 56.100 -0.017 0.000 1.175 100 R CB 0.868 31.096 30.300 -0.120 0.000 1.283 100 R HN 0.396 nan 8.270 nan 0.000 0.513 101 R N 0.589 121.125 120.500 0.060 0.000 2.615 101 R HA 0.298 4.638 4.340 0.000 0.000 0.178 101 R C 0.537 176.783 176.300 -0.091 0.000 0.958 101 R CA 0.123 56.255 56.100 0.054 0.000 1.275 101 R CB -0.055 30.358 30.300 0.189 0.000 1.207 101 R HN 0.495 nan 8.270 nan 0.000 0.535 102 Y N -1.483 118.802 120.300 -0.025 0.000 3.147 102 Y HA 0.214 4.764 4.550 0.000 0.000 0.219 102 Y C -0.055 175.820 175.900 -0.041 0.000 1.021 102 Y CA -0.230 57.838 58.100 -0.054 0.000 1.440 102 Y CB 0.773 39.169 38.460 -0.108 0.000 1.472 102 Y HN 0.095 nan 8.280 nan 0.000 0.408 103 I N 0.574 121.234 120.570 0.151 0.000 9.215 103 I HA -0.264 3.906 4.170 0.000 0.000 0.130 103 I C -1.205 174.970 176.117 0.097 0.000 1.870 103 I CA 0.053 61.410 61.300 0.096 0.000 2.039 103 I CB -0.770 37.272 38.000 0.070 0.000 3.977 103 I HN 0.017 nan 8.210 nan 0.000 0.170 104 L N 3.124 124.400 121.223 0.089 0.000 2.314 104 L HA 0.404 4.744 4.340 0.000 0.000 0.275 104 L C 0.890 177.851 176.870 0.151 0.000 1.068 104 L CA -0.281 54.636 54.840 0.127 0.000 0.894 104 L CB 0.525 42.692 42.059 0.179 0.000 1.275 104 L HN 0.856 nan 8.230 nan 0.000 0.432 105 A N 6.540 129.435 122.820 0.124 0.000 2.520 105 A HA 0.063 4.383 4.320 0.000 0.000 0.279 105 A C -1.911 175.764 177.584 0.153 0.000 1.031 105 A CA -0.286 51.822 52.037 0.119 0.000 0.943 105 A CB -1.008 18.047 19.000 0.091 0.000 0.899 105 A HN 0.455 nan 8.150 nan 0.000 0.508 106 P HA 0.157 nan 4.420 nan 0.000 0.296 106 P C 1.083 178.461 177.300 0.130 0.000 1.295 106 P CA -0.488 62.712 63.100 0.167 0.000 0.754 106 P CB 0.573 32.362 31.700 0.150 0.000 1.311 107 K N 0.297 120.763 120.400 0.111 0.000 2.028 107 K HA 0.117 4.437 4.320 0.000 0.000 0.211 107 K C 0.826 177.483 176.600 0.094 0.000 1.034 107 K CA 1.199 57.554 56.287 0.114 0.000 0.999 107 K CB -1.399 31.163 32.500 0.102 0.000 1.060 107 K HN 0.514 nan 8.250 nan 0.000 0.451 108 G N 1.427 110.271 108.800 0.072 0.000 2.298 108 G HA2 0.244 4.204 3.960 0.000 0.000 0.284 108 G HA3 0.244 4.204 3.960 0.000 0.000 0.284 108 G C -0.194 174.738 174.900 0.053 0.000 1.013 108 G CA 0.222 45.357 45.100 0.059 0.000 1.365 108 G HN 0.277 nan 8.290 nan 0.000 0.415 109 L N 1.609 122.865 121.223 0.056 0.000 2.959 109 L HA 0.587 4.927 4.340 0.000 0.000 0.222 109 L C 1.257 178.148 176.870 0.036 0.000 1.653 109 L CA -0.153 54.714 54.840 0.045 0.000 2.504 109 L CB -0.318 41.773 42.059 0.053 0.000 2.343 109 L HN 0.472 nan 8.230 nan 0.000 0.729 110 K N 0.024 120.444 120.400 0.034 0.000 1.898 110 K HA -0.249 4.071 4.320 0.000 0.000 0.256 110 K C 0.138 176.751 176.600 0.022 0.000 1.652 110 K CA 1.413 57.716 56.287 0.027 0.000 0.589 110 K CB -1.910 30.610 32.500 0.033 0.000 0.785 110 K HN 1.036 nan 8.250 nan 0.000 0.824 111 A N 1.785 124.618 122.820 0.023 0.000 2.320 111 A HA 0.181 4.501 4.320 0.000 0.000 0.309 111 A C 1.684 179.273 177.584 0.008 0.000 1.019 111 A CA 2.854 54.902 52.037 0.017 0.000 1.241 111 A CB -1.677 17.334 19.000 0.019 0.000 0.775 111 A HN 1.674 nan 8.150 nan 0.000 0.411 112 G N 2.436 111.235 108.800 -0.001 0.000 3.024 112 G HA2 -0.296 3.664 3.960 0.000 0.000 0.339 112 G HA3 -0.296 3.664 3.960 0.000 0.000 0.339 112 G C 0.400 175.291 174.900 -0.016 0.000 1.200 112 G CA 1.245 46.337 45.100 -0.014 0.000 0.968 112 G HN 1.986 nan 8.290 nan 0.000 0.593 113 D N -2.056 118.339 120.400 -0.008 0.000 10.753 113 D HA -0.089 4.551 4.640 0.000 0.000 0.356 113 D C 1.076 177.370 176.300 -0.010 0.000 3.118 113 D CA 1.211 55.209 54.000 -0.004 0.000 2.600 113 D CB -0.780 40.022 40.800 0.002 0.000 1.206 113 D HN 0.765 nan 8.370 nan 0.000 0.947 114 Q N -0.468 119.330 119.800 -0.002 0.000 1.732 114 Q HA 0.229 4.569 4.340 0.000 0.000 0.350 114 Q C 0.231 176.227 176.000 -0.006 0.000 0.976 114 Q CA 1.299 57.102 55.803 -0.001 0.000 0.895 114 Q CB -0.036 28.706 28.738 0.008 0.000 0.934 114 Q HN 0.577 nan 8.270 nan 0.000 0.413 115 I N 0.768 121.340 120.570 0.004 0.000 7.754 115 I HA -0.230 3.940 4.170 0.000 0.000 0.126 115 I C -1.571 174.567 176.117 0.036 0.000 1.845 115 I CA 0.307 61.612 61.300 0.008 0.000 2.038 115 I CB -0.988 36.992 38.000 -0.032 0.000 3.707 115 I HN 0.347 nan 8.210 nan 0.000 0.169 116 Q N 4.179 124.011 119.800 0.054 0.000 2.268 116 Q HA 0.757 5.097 4.340 0.000 0.000 0.266 116 Q C -0.437 175.604 176.000 0.068 0.000 1.006 116 Q CA -0.688 55.160 55.803 0.074 0.000 0.824 116 Q CB 2.342 31.110 28.738 0.050 0.000 1.306 116 Q HN 0.672 nan 8.270 nan 0.000 0.424 117 S N 0.595 116.345 115.700 0.083 0.000 2.758 117 S HA 0.967 5.437 4.470 0.000 0.000 0.292 117 S C 0.378 174.995 174.600 0.030 0.000 1.131 117 S CA -0.213 58.019 58.200 0.054 0.000 0.997 117 S CB 1.411 64.646 63.200 0.058 0.000 1.111 117 S HN 1.442 nan 8.310 nan 0.000 0.552 118 G N -0.823 107.988 108.800 0.018 0.000 2.663 118 G HA2 0.013 3.974 3.960 0.000 0.000 0.686 118 G HA3 0.013 3.974 3.960 0.000 0.000 0.686 118 G C -0.676 174.232 174.900 0.012 0.000 1.246 118 G CA -0.625 44.481 45.100 0.010 0.000 0.795 118 G HN 1.366 nan 8.290 nan 0.000 0.627 119 V N 1.560 121.480 119.914 0.010 0.000 2.788 119 V HA 0.295 4.415 4.120 0.000 0.000 0.307 119 V C 1.001 177.102 176.094 0.011 0.000 1.069 119 V CA 1.586 63.893 62.300 0.012 0.000 1.173 119 V CB 0.806 32.636 31.823 0.012 0.000 0.925 119 V HN 1.273 nan 8.190 nan 0.000 0.492 120 D N 1.984 122.390 120.400 0.011 0.000 3.357 120 D HA -0.059 4.581 4.640 0.000 0.000 0.238 120 D C 0.054 176.360 176.300 0.011 0.000 1.126 120 D CA 1.233 55.239 54.000 0.009 0.000 0.984 120 D CB -0.641 40.163 40.800 0.008 0.000 0.925 120 D HN 0.997 nan 8.370 nan 0.000 0.414 121 A N 0.290 123.117 122.820 0.013 0.000 3.458 121 A HA 0.923 5.243 4.320 0.000 0.000 0.205 121 A C -0.422 177.170 177.584 0.014 0.000 1.060 121 A CA -0.011 52.036 52.037 0.016 0.000 0.829 121 A CB 0.838 19.850 19.000 0.021 0.000 1.419 121 A HN 0.763 nan 8.150 nan 0.000 0.644 122 A N 0.443 123.273 122.820 0.016 0.000 2.279 122 A HA 0.572 4.892 4.320 0.000 0.000 0.306 122 A C -0.300 177.291 177.584 0.012 0.000 1.300 122 A CA -0.331 51.714 52.037 0.013 0.000 0.925 122 A CB -0.804 18.205 19.000 0.014 0.000 1.152 122 A HN 0.534 nan 8.150 nan 0.000 0.544 123 I N 3.894 124.469 120.570 0.008 0.000 2.455 123 I HA 0.044 4.214 4.170 0.000 0.000 0.303 123 I C 0.835 176.954 176.117 0.004 0.000 1.180 123 I CA 0.391 61.694 61.300 0.005 0.000 1.469 123 I CB -0.672 37.328 38.000 0.001 0.000 1.480 123 I HN 0.905 nan 8.210 nan 0.000 0.669 124 K N 6.731 127.135 120.400 0.007 0.000 1.731 124 K HA 0.515 4.835 4.320 0.000 0.000 0.303 124 K C -2.472 174.134 176.600 0.011 0.000 0.896 124 K CA -0.470 55.821 56.287 0.006 0.000 0.452 124 K CB 0.282 32.788 32.500 0.010 0.000 3.271 124 K HN -0.053 nan 8.250 nan 0.000 1.165 125 P HA 0.185 nan 4.420 nan 0.000 0.323 125 P C 0.498 177.824 177.300 0.042 0.000 1.588 125 P CA 0.054 63.175 63.100 0.035 0.000 1.400 125 P CB 1.175 32.896 31.700 0.035 0.000 1.638 126 G N 1.275 110.093 108.800 0.031 0.000 2.524 126 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 126 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 126 G C 0.571 175.491 174.900 0.033 0.000 1.239 126 G CA 0.878 45.995 45.100 0.028 0.000 0.798 126 G HN 0.411 nan 8.290 nan 0.000 0.557 127 N N -2.999 115.722 118.700 0.035 0.000 2.972 127 N HA 0.399 5.139 4.740 0.000 0.000 0.262 127 N C -0.644 174.880 175.510 0.024 0.000 1.478 127 N CA -0.499 52.573 53.050 0.037 0.000 0.841 127 N CB 1.162 39.686 38.487 0.062 0.000 1.512 127 N HN 0.102 nan 8.380 nan 0.000 0.548 128 T N 0.724 115.288 114.554 0.018 0.000 2.734 128 T HA 0.383 4.733 4.350 0.000 0.000 0.314 128 T C -0.433 174.277 174.700 0.018 0.000 1.057 128 T CA 0.152 62.258 62.100 0.010 0.000 1.047 128 T CB 0.038 68.911 68.868 0.008 0.000 0.991 128 T HN 0.342 nan 8.240 nan 0.000 0.540 129 L N 1.231 122.464 121.223 0.016 0.000 2.735 129 L HA 0.292 4.632 4.340 0.000 0.000 0.258 129 L C -2.773 174.106 176.870 0.015 0.000 0.920 129 L CA -1.965 52.884 54.840 0.016 0.000 0.958 129 L CB 2.610 44.678 42.059 0.015 0.000 1.499 129 L HN 0.419 nan 8.230 nan 0.000 0.441 130 P HA 0.059 nan 4.420 nan 0.000 0.260 130 P C 0.595 177.906 177.300 0.018 0.000 1.172 130 P CA 0.238 63.351 63.100 0.021 0.000 0.760 130 P CB 0.561 32.276 31.700 0.025 0.000 0.773 131 M N 4.046 123.657 119.600 0.019 0.000 2.124 131 M HA -0.308 4.172 4.480 0.000 0.000 0.253 131 M C 1.916 178.215 176.300 -0.002 0.000 1.077 131 M CA 2.150 57.456 55.300 0.010 0.000 1.085 131 M CB -0.338 32.270 32.600 0.015 0.000 1.320 131 M HN 0.291 nan 8.290 nan 0.000 0.404 132 R N -0.182 120.320 120.500 0.003 0.000 2.094 132 R HA -0.146 4.194 4.340 0.000 0.000 0.239 132 R C 0.801 177.092 176.300 -0.016 0.000 1.137 132 R CA 1.530 57.619 56.100 -0.018 0.000 0.943 132 R CB -0.951 29.355 30.300 0.009 0.000 0.850 132 R HN 0.477 nan 8.270 nan 0.000 0.433 133 N N 0.911 119.611 118.700 -0.000 0.000 2.542 133 N HA 0.093 4.833 4.740 0.000 0.000 0.234 133 N C -0.420 175.089 175.510 -0.003 0.000 1.257 133 N CA 0.688 53.737 53.050 -0.000 0.000 0.883 133 N CB 0.141 38.632 38.487 0.007 0.000 1.197 133 N HN 0.251 nan 8.380 nan 0.000 0.488 134 I N 0.166 120.731 120.570 -0.009 0.000 2.607 134 I HA 0.256 4.427 4.170 0.000 0.000 0.290 134 I C -1.987 174.120 176.117 -0.016 0.000 1.129 134 I CA -1.898 59.396 61.300 -0.009 0.000 1.042 134 I CB 2.881 40.877 38.000 -0.006 0.000 1.242 134 I HN -0.185 nan 8.210 nan 0.000 0.421 135 P HA -0.062 nan 4.420 nan 0.000 0.273 135 P C 1.280 178.569 177.300 -0.018 0.000 1.372 135 P CA 0.046 63.136 63.100 -0.017 0.000 0.736 135 P CB 0.203 31.895 31.700 -0.013 0.000 1.539 136 V N -3.744 116.160 119.914 -0.016 0.000 3.041 136 V HA 0.180 4.300 4.120 0.000 0.000 0.260 136 V C 1.223 177.307 176.094 -0.018 0.000 1.105 136 V CA 0.846 63.136 62.300 -0.016 0.000 1.125 136 V CB -1.828 29.988 31.823 -0.013 0.000 0.730 136 V HN 0.656 nan 8.190 nan 0.000 0.479 137 G N 2.014 110.802 108.800 -0.020 0.000 2.395 137 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 137 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 137 G C 0.757 175.639 174.900 -0.031 0.000 0.953 137 G CA 0.977 46.062 45.100 -0.025 0.000 1.207 137 G HN 1.514 nan 8.290 nan 0.000 0.503 138 S N -1.100 114.582 115.700 -0.030 0.000 2.595 138 S HA 0.225 4.695 4.470 0.000 0.000 0.235 138 S C 0.982 175.553 174.600 -0.048 0.000 0.974 138 S CA 1.052 59.239 58.200 -0.022 0.000 0.942 138 S CB 0.211 63.406 63.200 -0.008 0.000 0.766 138 S HN 0.922 nan 8.310 nan 0.000 0.536 139 T N 1.239 115.734 114.554 -0.098 0.000 3.999 139 T HA 0.293 4.643 4.350 0.000 0.000 0.222 139 T C 0.757 175.344 174.700 -0.189 0.000 0.996 139 T CA -0.106 61.856 62.100 -0.230 0.000 1.598 139 T CB 0.323 69.007 68.868 -0.308 0.000 0.762 139 T HN 0.200 nan 8.240 nan 0.000 0.632 140 V N -1.020 118.831 119.914 -0.105 0.000 2.277 140 V HA 0.385 4.505 4.120 0.000 0.000 0.203 140 V C 0.975 177.084 176.094 0.026 0.000 0.984 140 V CA 0.862 63.145 62.300 -0.029 0.000 1.076 140 V CB -0.367 31.458 31.823 0.003 0.000 0.681 140 V HN 0.757 nan 8.190 nan 0.000 0.468 141 H N -0.037 119.001 119.070 -0.053 0.000 2.954 141 H HA 0.056 4.612 4.556 0.000 0.000 0.240 141 H C -0.920 174.401 175.328 -0.013 0.000 1.531 141 H CA -0.006 56.023 56.048 -0.032 0.000 1.190 141 H CB -0.456 29.292 29.762 -0.023 0.000 1.756 141 H HN 0.692 nan 8.280 nan 0.000 0.663 142 N N 2.792 121.776 118.700 0.474 0.000 2.670 142 N HA 0.107 4.847 4.740 0.000 0.000 0.296 142 N C 0.461 175.983 175.510 0.021 0.000 1.216 142 N CA 0.252 53.395 53.050 0.155 0.000 1.123 142 N CB -0.421 38.093 38.487 0.043 0.000 1.459 142 N HN 0.276 nan 8.380 nan 0.000 0.509 143 V N 1.738 121.669 119.914 0.028 0.000 3.950 143 V HA 0.099 4.219 4.120 0.000 0.000 0.265 143 V C 0.718 176.794 176.094 -0.029 0.000 0.909 143 V CA -0.061 62.240 62.300 0.003 0.000 0.910 143 V CB -0.218 31.612 31.823 0.012 0.000 1.213 143 V HN 0.638 nan 8.190 nan 0.000 0.409 144 E N -0.948 119.240 120.200 -0.021 0.000 2.335 144 E HA 0.307 4.657 4.350 0.000 0.000 0.280 144 E C 0.212 176.802 176.600 -0.016 0.000 0.918 144 E CA -0.753 55.628 56.400 -0.031 0.000 0.765 144 E CB 1.539 31.221 29.700 -0.030 0.000 1.218 144 E HN 0.334 nan 8.360 nan 0.000 0.425 145 M N 0.486 120.075 119.600 -0.019 0.000 2.202 145 M HA -0.006 4.474 4.480 0.000 0.000 0.262 145 M C 0.465 176.763 176.300 -0.003 0.000 1.063 145 M CA 1.648 56.943 55.300 -0.008 0.000 1.097 145 M CB -1.279 31.315 32.600 -0.011 0.000 1.382 145 M HN 0.384 nan 8.290 nan 0.000 0.413 146 K N -0.437 119.959 120.400 -0.007 0.000 2.313 146 K HA 0.308 4.628 4.320 0.000 0.000 0.235 146 K C -1.683 174.916 176.600 -0.001 0.000 1.035 146 K CA -1.828 54.457 56.287 -0.003 0.000 0.868 146 K CB 1.784 34.281 32.500 -0.006 0.000 1.232 146 K HN -0.229 nan 8.250 nan 0.000 0.459 147 P HA -0.118 nan 4.420 nan 0.000 0.215 147 P C 0.312 177.614 177.300 0.003 0.000 1.157 147 P CA 1.106 64.210 63.100 0.006 0.000 0.863 147 P CB 0.144 31.848 31.700 0.005 0.000 0.787 148 G N -0.860 107.940 108.800 0.000 0.000 2.437 148 G HA2 0.546 4.506 3.960 0.000 0.000 0.315 148 G HA3 0.546 4.506 3.960 0.000 0.000 0.315 148 G C -0.066 174.834 174.900 -0.000 0.000 1.210 148 G CA -0.225 44.876 45.100 0.002 0.000 0.943 148 G HN 0.069 nan 8.290 nan 0.000 0.471 149 K N 0.678 121.078 120.400 0.000 0.000 2.990 149 K HA 0.259 4.579 4.320 0.000 0.000 0.294 149 K C 1.049 177.640 176.600 -0.015 0.000 2.999 149 K CA 0.281 56.564 56.287 -0.006 0.000 1.605 149 K CB -0.354 32.131 32.500 -0.025 0.000 3.210 149 K HN 1.385 nan 8.250 nan 0.000 0.293 150 G N 0.834 109.597 108.800 -0.063 0.000 2.159 150 G HA2 -0.129 3.831 3.960 0.000 0.000 0.170 150 G HA3 -0.129 3.831 3.960 0.000 0.000 0.170 150 G C 0.460 175.176 174.900 -0.307 0.000 1.007 150 G CA 0.603 45.629 45.100 -0.124 0.000 0.672 150 G HN 0.604 nan 8.290 nan 0.000 0.507 151 G N -1.361 107.297 108.800 -0.236 0.000 2.792 151 G HA2 0.412 4.372 3.960 0.000 0.000 0.147 151 G HA3 0.412 4.372 3.960 0.000 0.000 0.147 151 G C 0.774 175.548 174.900 -0.211 0.000 1.838 151 G CA 1.923 46.859 45.100 -0.273 0.000 0.980 151 G HN 1.077 nan 8.290 nan 0.000 0.436 152 Q N -1.609 118.118 119.800 -0.120 0.000 1.437 152 Q HA -0.250 4.090 4.340 0.000 0.000 0.341 152 Q C 0.891 176.854 176.000 -0.061 0.000 0.937 152 Q CA 1.669 57.431 55.803 -0.069 0.000 0.776 152 Q CB -1.575 27.136 28.738 -0.045 0.000 3.953 152 Q HN 0.989 nan 8.270 nan 0.000 0.583 153 L N -0.583 120.628 121.223 -0.021 0.000 2.399 153 L HA 0.659 4.999 4.340 0.000 0.000 0.257 153 L C 1.047 177.936 176.870 0.032 0.000 1.236 153 L CA 0.499 55.346 54.840 0.010 0.000 1.144 153 L CB 0.038 42.121 42.059 0.040 0.000 1.379 153 L HN 0.543 nan 8.230 nan 0.000 0.414 154 A N 1.671 124.473 122.820 -0.029 0.000 2.235 154 A HA 0.043 4.363 4.320 0.000 0.000 0.208 154 A C 1.850 179.489 177.584 0.092 0.000 1.172 154 A CA 0.055 52.090 52.037 -0.004 0.000 0.786 154 A CB -0.238 18.667 19.000 -0.158 0.000 0.804 154 A HN 0.663 nan 8.150 nan 0.000 0.479 155 R N 0.631 121.171 120.500 0.066 0.000 2.858 155 R HA 0.029 4.369 4.340 0.000 0.000 0.228 155 R C 1.494 177.845 176.300 0.086 0.000 1.471 155 R CA 0.683 56.824 56.100 0.067 0.000 1.342 155 R CB -1.306 29.019 30.300 0.042 0.000 1.152 155 R HN 0.553 nan 8.270 nan 0.000 0.521 156 S N 1.283 117.064 115.700 0.136 0.000 2.545 156 S HA -0.347 4.123 4.470 0.000 0.000 0.311 156 S C 0.913 175.573 174.600 0.100 0.000 1.239 156 S CA 1.785 60.077 58.200 0.153 0.000 1.200 156 S CB -0.345 62.992 63.200 0.229 0.000 1.217 156 S HN 0.651 nan 8.310 nan 0.000 0.441 157 A N 0.863 123.734 122.820 0.085 0.000 2.320 157 A HA 0.282 4.602 4.320 0.000 0.000 0.309 157 A C 1.739 179.351 177.584 0.047 0.000 1.019 157 A CA 1.304 53.384 52.037 0.072 0.000 1.241 157 A CB -1.864 17.171 19.000 0.059 0.000 0.775 157 A HN 2.011 nan 8.150 nan 0.000 0.411 158 G N 2.415 111.247 108.800 0.054 0.000 2.216 158 G HA2 -0.283 3.677 3.960 0.000 0.000 0.269 158 G HA3 -0.283 3.677 3.960 0.000 0.000 0.269 158 G C 0.599 175.391 174.900 -0.180 0.000 0.981 158 G CA 1.554 46.606 45.100 -0.079 0.000 0.658 158 G HN 2.253 nan 8.290 nan 0.000 0.539 159 T N -1.331 113.233 114.554 0.017 0.000 2.761 159 T HA 0.634 4.984 4.350 0.000 0.000 0.296 159 T C 0.139 175.017 174.700 0.296 0.000 0.934 159 T CA -0.497 61.635 62.100 0.053 0.000 1.091 159 T CB 1.265 70.165 68.868 0.053 0.000 0.896 159 T HN 0.338 nan 8.240 nan 0.000 0.515 160 Y N 1.156 121.414 120.300 -0.071 0.000 2.753 160 Y HA 0.749 5.299 4.550 0.000 0.000 0.324 160 Y C -0.195 175.672 175.900 -0.055 0.000 1.147 160 Y CA -1.731 56.321 58.100 -0.081 0.000 1.173 160 Y CB 2.381 40.801 38.460 -0.066 0.000 1.361 160 Y HN 0.406 nan 8.280 nan 0.000 0.545 161 V N 1.184 121.171 119.914 0.121 0.000 2.882 161 V HA 0.124 4.244 4.120 0.000 0.000 0.295 161 V C -1.213 174.893 176.094 0.020 0.000 1.273 161 V CA -0.884 61.445 62.300 0.048 0.000 0.949 161 V CB 2.009 33.848 31.823 0.026 0.000 1.071 161 V HN 0.656 nan 8.190 nan 0.000 0.432 162 Q N 3.321 123.127 119.800 0.009 0.000 2.312 162 Q HA 0.662 5.002 4.340 0.000 0.000 0.263 162 Q C -0.633 175.358 176.000 -0.015 0.000 0.995 162 Q CA -0.457 55.343 55.803 -0.005 0.000 0.853 162 Q CB 2.411 31.145 28.738 -0.006 0.000 1.300 162 Q HN 0.714 nan 8.270 nan 0.000 0.448 163 I N 0.497 121.058 120.570 -0.015 0.000 4.584 163 I HA 0.260 4.430 4.170 0.000 0.000 0.194 163 I C 0.203 176.310 176.117 -0.017 0.000 1.597 163 I CA -0.614 60.678 61.300 -0.015 0.000 1.068 163 I CB 0.577 38.568 38.000 -0.014 0.000 1.773 163 I HN 0.283 nan 8.210 nan 0.000 0.765 164 V N 0.882 120.788 119.914 -0.015 0.000 3.076 164 V HA 0.387 4.507 4.120 0.000 0.000 0.374 164 V C 0.385 176.471 176.094 -0.013 0.000 1.303 164 V CA 0.204 62.497 62.300 -0.012 0.000 1.602 164 V CB -0.090 31.730 31.823 -0.006 0.000 1.167 164 V HN 0.979 nan 8.190 nan 0.000 0.596 165 A N 2.752 125.563 122.820 -0.015 0.000 3.386 165 A HA -0.297 4.023 4.320 0.000 0.000 0.340 165 A C 0.953 178.522 177.584 -0.024 0.000 1.797 165 A CA 2.171 54.198 52.037 -0.017 0.000 0.939 165 A CB -0.869 18.123 19.000 -0.013 0.000 1.453 165 A HN 1.355 nan 8.150 nan 0.000 0.623 166 R N 0.055 120.538 120.500 -0.029 0.000 2.754 166 R HA 0.528 4.868 4.340 0.000 0.000 0.255 166 R C -1.746 174.523 176.300 -0.053 0.000 1.723 166 R CA -0.085 55.988 56.100 -0.045 0.000 1.596 166 R CB -0.161 30.112 30.300 -0.044 0.000 1.424 166 R HN 0.460 nan 8.270 nan 0.000 0.662 167 D N 1.174 121.544 120.400 -0.050 0.000 2.382 167 D HA 0.291 4.931 4.640 0.000 0.000 0.245 167 D C 0.870 177.118 176.300 -0.087 0.000 1.120 167 D CA 0.428 54.401 54.000 -0.046 0.000 0.890 167 D CB 1.098 41.883 40.800 -0.025 0.000 1.201 167 D HN 0.492 nan 8.370 nan 0.000 0.433 168 G N -0.120 108.636 108.800 -0.074 0.000 2.543 168 G HA2 0.467 4.427 3.960 0.000 0.000 0.267 168 G HA3 0.467 4.427 3.960 0.000 0.000 0.267 168 G C 0.558 175.424 174.900 -0.056 0.000 1.406 168 G CA -0.243 44.787 45.100 -0.116 0.000 1.048 168 G HN 0.853 nan 8.290 nan 0.000 0.548 169 A N -2.792 120.044 122.820 0.026 0.000 3.721 169 A HA -0.180 4.140 4.320 0.000 0.000 0.270 169 A C 0.761 178.579 177.584 0.391 0.000 1.036 169 A CA 1.810 53.972 52.037 0.209 0.000 1.102 169 A CB -2.363 16.703 19.000 0.110 0.000 1.100 169 A HN 2.064 nan 8.150 nan 0.000 0.887 170 Y N -3.939 116.365 120.300 0.006 0.000 3.081 170 Y HA 0.020 4.571 4.550 0.000 0.000 0.167 170 Y C 0.155 176.058 175.900 0.005 0.000 1.809 170 Y CA 1.231 59.334 58.100 0.005 0.000 1.121 170 Y CB -2.138 36.324 38.460 0.003 0.000 1.518 170 Y HN 1.907 nan 8.280 nan 0.000 0.409 171 V N -2.375 117.592 119.914 0.089 0.000 2.915 171 V HA 0.902 5.022 4.120 0.000 0.000 0.273 171 V C -0.329 175.784 176.094 0.032 0.000 1.538 171 V CA -0.350 61.988 62.300 0.063 0.000 0.946 171 V CB 1.749 33.612 31.823 0.067 0.000 1.183 171 V HN 0.390 nan 8.190 nan 0.000 0.446 172 T N 2.076 116.644 114.554 0.024 0.000 2.651 172 T HA 0.817 5.167 4.350 0.000 0.000 0.279 172 T C -0.952 173.754 174.700 0.010 0.000 1.447 172 T CA -0.341 61.767 62.100 0.013 0.000 1.056 172 T CB 0.497 69.365 68.868 0.000 0.000 1.904 172 T HN 1.682 nan 8.240 nan 0.000 0.437 173 L N -0.001 121.222 121.223 0.000 0.000 0.584 173 L HA -0.041 4.300 4.340 0.000 0.000 0.356 173 L C -0.554 176.307 176.870 -0.016 0.000 1.004 173 L CA -0.427 54.411 54.840 -0.004 0.000 1.223 173 L CB -0.151 41.910 42.059 0.003 0.000 0.014 173 L HN 0.825 nan 8.230 nan 0.000 0.091 174 R N 2.210 122.695 120.500 -0.024 0.000 2.850 174 R HA 0.535 4.875 4.340 0.000 0.000 0.266 174 R C -0.487 175.792 176.300 -0.036 0.000 1.782 174 R CA -0.649 55.421 56.100 -0.050 0.000 1.310 174 R CB 0.611 30.860 30.300 -0.084 0.000 1.337 174 R HN 0.519 nan 8.270 nan 0.000 0.546 175 L N 2.283 123.492 121.223 -0.024 0.000 2.435 175 L HA 0.101 4.441 4.340 0.000 0.000 0.258 175 L C 1.885 178.742 176.870 -0.021 0.000 1.257 175 L CA -0.458 54.376 54.840 -0.010 0.000 0.823 175 L CB 0.114 42.170 42.059 -0.004 0.000 1.111 175 L HN 0.455 nan 8.230 nan 0.000 0.543 176 R N 0.714 121.207 120.500 -0.011 0.000 2.247 176 R HA -0.109 4.231 4.340 0.000 0.000 0.179 176 R C 1.991 178.274 176.300 -0.028 0.000 0.910 176 R CA 1.748 57.835 56.100 -0.021 0.000 1.095 176 R CB -1.175 29.114 30.300 -0.017 0.000 0.663 176 R HN 0.830 nan 8.270 nan 0.000 0.538 177 S N -0.011 115.679 115.700 -0.017 0.000 2.562 177 S HA 0.019 4.489 4.470 0.000 0.000 0.221 177 S C 1.838 176.437 174.600 -0.002 0.000 0.975 177 S CA 0.529 58.723 58.200 -0.010 0.000 0.918 177 S CB -0.101 63.099 63.200 -0.000 0.000 0.772 177 S HN 0.572 nan 8.310 nan 0.000 0.531 178 G N 1.217 110.014 108.800 -0.005 0.000 2.708 178 G HA2 0.102 4.062 3.960 0.000 0.000 0.210 178 G HA3 0.102 4.062 3.960 0.000 0.000 0.210 178 G C 0.438 175.338 174.900 -0.000 0.000 1.141 178 G CA 0.309 45.411 45.100 0.003 0.000 0.788 178 G HN 0.542 nan 8.290 nan 0.000 0.531 179 E N -1.579 118.604 120.200 -0.029 0.000 3.365 179 E HA -0.265 4.085 4.350 0.000 0.000 0.286 179 E C -0.033 176.519 176.600 -0.081 0.000 1.466 179 E CA 0.913 57.270 56.400 -0.071 0.000 1.995 179 E CB -1.070 28.655 29.700 0.043 0.000 1.981 179 E HN 0.230 nan 8.360 nan 0.000 0.495 180 M N 0.852 120.429 119.600 -0.039 0.000 2.249 180 M HA 0.347 4.827 4.480 0.000 0.000 0.351 180 M C 0.183 176.506 176.300 0.038 0.000 1.180 180 M CA 0.518 55.816 55.300 -0.002 0.000 1.127 180 M CB 0.823 33.468 32.600 0.076 0.000 1.546 180 M HN 0.443 nan 8.290 nan 0.000 0.461 181 R N 2.067 122.582 120.500 0.025 0.000 2.772 181 R HA 0.280 4.620 4.340 0.000 0.000 0.288 181 R C -1.281 175.034 176.300 0.025 0.000 1.365 181 R CA -0.461 55.656 56.100 0.028 0.000 1.023 181 R CB 0.866 31.178 30.300 0.020 0.000 1.261 181 R HN 0.653 nan 8.270 nan 0.000 0.422 182 K N 2.223 122.643 120.400 0.032 0.000 2.436 182 K HA 0.282 4.602 4.320 0.000 0.000 0.275 182 K C -0.692 175.925 176.600 0.029 0.000 0.999 182 K CA 0.008 56.314 56.287 0.033 0.000 0.980 182 K CB 1.266 33.789 32.500 0.039 0.000 0.919 182 K HN 0.233 nan 8.250 nan 0.000 0.484 183 V N 2.638 122.571 119.914 0.032 0.000 2.851 183 V HA 0.048 4.168 4.120 0.000 0.000 0.307 183 V C -0.698 175.422 176.094 0.044 0.000 1.129 183 V CA -1.011 61.307 62.300 0.030 0.000 0.932 183 V CB 1.957 33.793 31.823 0.020 0.000 1.024 183 V HN 0.784 nan 8.190 nan 0.000 0.426 184 E N 2.183 122.410 120.200 0.045 0.000 2.900 184 E HA -0.088 4.262 4.350 0.000 0.000 0.259 184 E C 1.111 177.760 176.600 0.082 0.000 0.918 184 E CA 0.625 57.063 56.400 0.064 0.000 0.960 184 E CB 0.677 30.399 29.700 0.037 0.000 0.908 184 E HN 0.856 nan 8.360 nan 0.000 0.511 185 A N 4.689 127.595 122.820 0.144 0.000 2.066 185 A HA -0.142 4.178 4.320 0.000 0.000 0.218 185 A C 1.246 178.906 177.584 0.126 0.000 1.157 185 A CA 0.969 53.087 52.037 0.136 0.000 0.670 185 A CB 0.014 19.117 19.000 0.173 0.000 0.804 185 A HN 0.666 nan 8.150 nan 0.000 0.453 186 D N -0.466 120.010 120.400 0.127 0.000 2.378 186 D HA -0.032 4.608 4.640 0.000 0.000 0.227 186 D C 0.826 177.155 176.300 0.049 0.000 1.012 186 D CA 0.245 54.295 54.000 0.084 0.000 0.905 186 D CB -0.896 39.933 40.800 0.049 0.000 0.895 186 D HN 0.379 nan 8.370 nan 0.000 0.532 187 C N 1.471 120.798 119.300 0.045 0.000 2.480 187 C HA 0.533 4.993 4.460 0.000 0.000 0.358 187 C C 0.343 175.347 174.990 0.024 0.000 1.309 187 C CA -0.628 58.406 59.018 0.027 0.000 2.465 187 C CB 0.288 28.041 27.740 0.022 0.000 2.379 187 C HN 0.385 nan 8.230 nan 0.000 0.642 188 R N 2.485 122.994 120.500 0.015 0.000 2.795 188 R HA 0.843 5.183 4.340 0.000 0.000 0.275 188 R C -1.335 174.971 176.300 0.011 0.000 0.981 188 R CA -0.570 55.539 56.100 0.014 0.000 0.917 188 R CB 1.510 31.818 30.300 0.013 0.000 1.202 188 R HN 0.834 nan 8.270 nan 0.000 0.469 189 A N 0.605 123.435 122.820 0.016 0.000 2.435 189 A HA 0.444 4.764 4.320 0.000 0.000 0.304 189 A C 0.360 177.959 177.584 0.026 0.000 1.064 189 A CA -0.880 51.172 52.037 0.025 0.000 0.727 189 A CB 1.929 20.952 19.000 0.039 0.000 1.284 189 A HN 0.767 nan 8.150 nan 0.000 0.415 190 T N 2.168 116.732 114.554 0.016 0.000 2.918 190 T HA -0.112 4.238 4.350 0.000 0.000 0.271 190 T C 1.473 176.210 174.700 0.062 0.000 1.104 190 T CA 1.428 63.523 62.100 -0.009 0.000 1.114 190 T CB -0.453 68.281 68.868 -0.223 0.000 0.855 190 T HN 1.307 nan 8.240 nan 0.000 0.518 191 L N -1.128 120.144 121.223 0.081 0.000 5.279 191 L HA -0.281 4.059 4.340 0.000 0.000 0.428 191 L C 1.344 178.230 176.870 0.026 0.000 0.974 191 L CA 1.780 56.643 54.840 0.039 0.000 1.338 191 L CB -1.731 40.340 42.059 0.021 0.000 1.740 191 L HN 0.432 nan 8.230 nan 0.000 0.657 192 G N -0.565 108.294 108.800 0.098 0.000 2.473 192 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 192 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 192 G C 0.432 175.265 174.900 -0.111 0.000 1.211 192 G CA 0.848 45.982 45.100 0.057 0.000 0.813 192 G HN 0.654 nan 8.290 nan 0.000 0.541 193 E N -0.726 119.368 120.200 -0.178 0.000 4.220 193 E HA -0.094 4.256 4.350 0.000 0.000 0.160 193 E C -0.468 175.723 176.600 -0.680 0.000 1.630 193 E CA -0.027 55.922 56.400 -0.752 0.000 0.960 193 E CB -0.958 28.354 29.700 -0.646 0.000 1.061 193 E HN 0.244 nan 8.360 nan 0.000 0.360 194 V N 0.403 120.090 119.914 -0.377 0.000 3.536 194 V HA 0.844 4.964 4.120 0.000 0.000 0.314 194 V C 1.068 177.236 176.094 0.122 0.000 1.591 194 V CA -0.241 62.115 62.300 0.092 0.000 0.938 194 V CB 1.409 33.291 31.823 0.099 0.000 1.039 194 V HN 0.767 nan 8.190 nan 0.000 0.483 195 G N 0.105 109.003 108.800 0.164 0.000 2.870 195 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 195 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 195 G C -0.274 174.725 174.900 0.165 0.000 0.973 195 G CA 0.143 45.332 45.100 0.148 0.000 0.807 195 G HN 1.415 nan 8.290 nan 0.000 0.573 196 N N -1.315 117.501 118.700 0.194 0.000 3.351 196 N HA 0.028 4.768 4.740 0.000 0.000 0.282 196 N C 1.009 176.625 175.510 0.177 0.000 1.898 196 N CA 1.034 54.220 53.050 0.227 0.000 2.037 196 N CB -0.880 37.875 38.487 0.447 0.000 0.724 196 N HN 1.182 nan 8.380 nan 0.000 0.535 197 A N 2.942 125.815 122.820 0.088 0.000 1.854 197 A HA -0.148 4.172 4.320 0.000 0.000 0.214 197 A C 1.858 179.469 177.584 0.045 0.000 1.192 197 A CA 1.584 53.643 52.037 0.036 0.000 0.611 197 A CB -0.445 18.537 19.000 -0.030 0.000 0.832 197 A HN 0.881 nan 8.150 nan 0.000 0.442 198 E N -0.860 119.346 120.200 0.010 0.000 2.333 198 E HA -0.290 4.060 4.350 0.000 0.000 0.200 198 E C 1.468 178.056 176.600 -0.019 0.000 1.010 198 E CA 1.325 57.707 56.400 -0.030 0.000 0.841 198 E CB -0.671 28.977 29.700 -0.087 0.000 0.757 198 E HN 0.684 nan 8.360 nan 0.000 0.508 199 H N -0.247 118.824 119.070 0.002 0.000 2.557 199 H HA 0.006 4.562 4.556 0.000 0.000 0.287 199 H C 0.326 175.669 175.328 0.025 0.000 1.043 199 H CA 0.975 57.040 56.048 0.027 0.000 1.226 199 H CB 0.363 30.174 29.762 0.081 0.000 1.361 199 H HN 0.242 nan 8.280 nan 0.000 0.592 200 M N -0.081 119.589 119.600 0.117 0.000 3.731 200 M HA 0.111 4.591 4.480 0.000 0.000 0.442 200 M C 0.350 176.668 176.300 0.029 0.000 1.776 200 M CA 0.124 55.468 55.300 0.073 0.000 0.646 200 M CB 0.593 33.235 32.600 0.069 0.000 1.439 200 M HN 0.066 nan 8.290 nan 0.000 0.523 201 L N 0.252 121.481 121.223 0.009 0.000 3.229 201 L HA 0.372 4.712 4.340 0.000 0.000 0.286 201 L C -0.056 176.805 176.870 -0.014 0.000 1.239 201 L CA 0.112 54.947 54.840 -0.009 0.000 1.035 201 L CB 0.437 42.482 42.059 -0.023 0.000 1.408 201 L HN 0.235 nan 8.230 nan 0.000 0.593 202 R N 0.183 120.679 120.500 -0.007 0.000 2.562 202 R HA 0.388 4.728 4.340 0.000 0.000 0.298 202 R C -0.585 175.716 176.300 0.002 0.000 0.961 202 R CA -0.603 55.491 56.100 -0.010 0.000 0.881 202 R CB 2.931 33.220 30.300 -0.020 0.000 1.159 202 R HN -0.073 nan 8.270 nan 0.000 0.450 203 V N 5.056 124.971 119.914 0.002 0.000 2.637 203 V HA 0.037 4.157 4.120 0.000 0.000 0.296 203 V C 1.430 177.533 176.094 0.016 0.000 1.046 203 V CA 0.054 62.360 62.300 0.009 0.000 1.066 203 V CB 0.335 32.162 31.823 0.007 0.000 0.968 203 V HN 0.800 nan 8.190 nan 0.000 0.483 204 L N 5.348 126.586 121.223 0.024 0.000 1.997 204 L HA 0.053 4.393 4.340 0.000 0.000 0.216 204 L C 1.920 178.808 176.870 0.030 0.000 1.074 204 L CA 2.108 56.967 54.840 0.032 0.000 0.763 204 L CB -0.979 41.105 42.059 0.041 0.000 0.890 204 L HN 1.114 nan 8.230 nan 0.000 0.434 205 G N -1.514 107.304 108.800 0.029 0.000 1.676 205 G HA2 -0.117 3.843 3.960 0.000 0.000 0.199 205 G HA3 -0.117 3.843 3.960 0.000 0.000 0.199 205 G C -0.338 174.581 174.900 0.032 0.000 1.990 205 G CA -0.363 44.754 45.100 0.029 0.000 1.393 205 G HN 0.046 nan 8.290 nan 0.000 0.449 206 K N 1.087 121.508 120.400 0.035 0.000 2.865 206 K HA 0.631 4.951 4.320 0.000 0.000 0.215 206 K C 0.712 177.339 176.600 0.044 0.000 1.120 206 K CA 0.488 56.795 56.287 0.034 0.000 1.037 206 K CB 1.127 33.640 32.500 0.022 0.000 1.233 206 K HN 1.814 nan 8.250 nan 0.000 0.577 207 A N 1.658 124.515 122.820 0.061 0.000 5.468 207 A HA -0.379 3.941 4.320 0.000 0.000 0.338 207 A C 1.522 179.176 177.584 0.117 0.000 1.722 207 A CA 2.152 54.246 52.037 0.096 0.000 0.740 207 A CB -1.983 17.071 19.000 0.091 0.000 1.424 207 A HN 0.919 nan 8.150 nan 0.000 0.408 208 G N -1.444 107.433 108.800 0.129 0.000 3.760 208 G HA2 -0.060 3.900 3.960 0.000 0.000 0.272 208 G HA3 -0.060 3.900 3.960 0.000 0.000 0.272 208 G C 1.900 176.890 174.900 0.150 0.000 0.944 208 G CA 3.298 48.474 45.100 0.126 0.000 0.841 208 G HN 2.595 nan 8.290 nan 0.000 1.355 209 A N 0.098 122.965 122.820 0.079 0.000 2.292 209 A HA 0.420 4.740 4.320 0.000 0.000 0.209 209 A C 2.184 179.816 177.584 0.081 0.000 1.209 209 A CA 2.303 54.385 52.037 0.075 0.000 0.746 209 A CB -0.524 18.500 19.000 0.040 0.000 0.764 209 A HN 1.811 nan 8.150 nan 0.000 0.492 210 A N -1.940 120.938 122.820 0.097 0.000 1.857 210 A HA 0.401 4.721 4.320 0.000 0.000 0.198 210 A C 1.814 179.457 177.584 0.098 0.000 1.775 210 A CA 0.763 52.850 52.037 0.083 0.000 1.281 210 A CB 0.094 19.130 19.000 0.061 0.000 1.355 210 A HN 0.321 nan 8.150 nan 0.000 0.417 211 R N -0.888 119.688 120.500 0.127 0.000 2.039 211 R HA 0.085 4.425 4.340 0.000 0.000 0.218 211 R C 1.869 178.265 176.300 0.161 0.000 1.220 211 R CA 1.120 57.296 56.100 0.128 0.000 0.993 211 R CB -0.741 29.642 30.300 0.138 0.000 0.881 211 R HN 0.598 nan 8.270 nan 0.000 0.450 212 W N 2.387 123.702 121.300 0.026 0.000 2.303 212 W HA -0.248 4.412 4.660 0.000 0.000 0.287 212 W C 0.162 176.702 176.519 0.036 0.000 1.213 212 W CA 1.488 58.849 57.345 0.026 0.000 1.203 212 W CB -0.017 29.455 29.460 0.020 0.000 1.136 212 W HN 0.132 nan 8.180 nan 0.000 0.547 213 R N -0.177 120.451 120.500 0.213 0.000 4.054 213 R HA 0.099 4.439 4.340 0.000 0.000 0.227 213 R C 1.123 177.458 176.300 0.059 0.000 1.902 213 R CA 0.416 56.599 56.100 0.139 0.000 1.590 213 R CB -0.600 29.785 30.300 0.142 0.000 1.245 213 R HN 0.251 nan 8.270 nan 0.000 0.647 214 G N -0.524 108.266 108.800 -0.017 0.000 4.339 214 G HA2 -0.033 3.927 3.960 0.000 0.000 0.163 214 G HA3 -0.033 3.927 3.960 0.000 0.000 0.163 214 G C -0.325 174.515 174.900 -0.101 0.000 1.118 214 G CA 0.127 45.208 45.100 -0.031 0.000 1.022 214 G HN 0.151 nan 8.290 nan 0.000 0.337 215 V N -0.384 119.461 119.914 -0.115 0.000 2.769 215 V HA 0.841 4.961 4.120 0.000 0.000 0.312 215 V C 0.083 176.024 176.094 -0.256 0.000 1.061 215 V CA -1.320 60.887 62.300 -0.155 0.000 0.931 215 V CB 1.813 33.591 31.823 -0.075 0.000 1.010 215 V HN 0.403 nan 8.190 nan 0.000 0.433 216 R N 1.774 122.090 120.500 -0.307 0.000 2.652 216 R HA 0.354 4.694 4.340 0.000 0.000 0.272 216 R C -2.361 173.887 176.300 -0.086 0.000 1.162 216 R CA -1.742 54.129 56.100 -0.383 0.000 1.199 216 R CB -0.283 29.832 30.300 -0.308 0.000 1.166 216 R HN 0.531 nan 8.270 nan 0.000 0.597 217 P HA 0.016 nan 4.420 nan 0.000 0.257 217 P C -0.478 176.877 177.300 0.092 0.000 1.359 217 P CA 0.700 63.881 63.100 0.135 0.000 1.239 217 P CB -0.236 31.581 31.700 0.195 0.000 1.549 218 T N 1.603 116.195 114.554 0.063 0.000 3.802 218 T HA 0.148 4.498 4.350 0.000 0.000 0.243 218 T C 0.457 175.201 174.700 0.072 0.000 0.934 218 T CA 0.308 62.439 62.100 0.052 0.000 0.931 218 T CB -0.535 68.341 68.868 0.012 0.000 1.167 218 T HN 0.049 nan 8.240 nan 0.000 0.655 219 V N 0.804 120.776 119.914 0.096 0.000 2.777 219 V HA 0.515 4.635 4.120 0.000 0.000 0.306 219 V C 0.262 176.418 176.094 0.103 0.000 1.112 219 V CA -0.854 61.499 62.300 0.089 0.000 0.917 219 V CB 2.490 34.352 31.823 0.065 0.000 1.018 219 V HN 0.104 nan 8.190 nan 0.000 0.426 220 R N 2.275 122.841 120.500 0.109 0.000 2.470 220 R HA 0.540 4.880 4.340 0.000 0.000 0.210 220 R C 1.054 177.398 176.300 0.073 0.000 0.873 220 R CA 0.935 57.097 56.100 0.104 0.000 1.015 220 R CB 0.493 30.881 30.300 0.147 0.000 1.348 220 R HN 1.215 nan 8.270 nan 0.000 0.650 221 G N -0.198 108.647 108.800 0.074 0.000 2.622 221 G HA2 -0.391 3.569 3.960 0.000 0.000 0.272 221 G HA3 -0.391 3.569 3.960 0.000 0.000 0.272 221 G C 0.791 175.719 174.900 0.046 0.000 1.308 221 G CA 0.523 45.656 45.100 0.055 0.000 0.919 221 G HN 0.247 nan 8.290 nan 0.000 0.565 222 T N 0.719 115.261 114.554 -0.020 0.000 2.595 222 T HA 0.161 4.511 4.350 0.000 0.000 0.264 222 T C 2.542 177.028 174.700 -0.356 0.000 1.058 222 T CA 3.648 65.495 62.100 -0.422 0.000 1.166 222 T CB -0.869 67.828 68.868 -0.286 0.000 0.863 222 T HN 2.580 nan 8.240 nan 0.000 0.415 223 A N 0.089 122.815 122.820 -0.156 0.000 3.408 223 A HA -0.260 4.060 4.320 0.000 0.000 0.269 223 A C 0.915 178.437 177.584 -0.103 0.000 1.124 223 A CA 1.329 53.315 52.037 -0.086 0.000 0.999 223 A CB -1.915 17.066 19.000 -0.031 0.000 1.067 223 A HN 0.464 nan 8.150 nan 0.000 0.815 224 M N -3.605 115.882 119.600 -0.189 0.000 7.319 224 M HA -0.239 4.241 4.480 0.000 0.000 0.195 224 M C 0.521 176.777 176.300 -0.074 0.000 0.480 224 M CA 1.756 56.969 55.300 -0.144 0.000 1.311 224 M CB -1.857 30.697 32.600 -0.078 0.000 0.421 224 M HN 1.383 nan 8.290 nan 0.000 0.195 225 N N -0.281 118.398 118.700 -0.035 0.000 2.825 225 N HA -0.101 4.639 4.740 0.000 0.000 0.253 225 N C -2.548 172.974 175.510 0.021 0.000 1.097 225 N CA 0.168 53.216 53.050 -0.002 0.000 0.673 225 N CB -0.608 37.883 38.487 0.006 0.000 0.923 225 N HN 0.383 nan 8.380 nan 0.000 0.561 226 P HA -0.037 nan 4.420 nan 0.000 0.231 226 P C 0.048 177.377 177.300 0.049 0.000 1.210 226 P CA 0.689 63.816 63.100 0.046 0.000 1.332 226 P CB 0.498 32.215 31.700 0.029 0.000 1.594 227 V N 0.921 120.874 119.914 0.065 0.000 3.718 227 V HA -0.099 4.021 4.120 0.000 0.000 0.288 227 V C 0.775 176.903 176.094 0.056 0.000 1.861 227 V CA 0.521 62.851 62.300 0.049 0.000 1.188 227 V CB -0.084 31.758 31.823 0.031 0.000 0.977 227 V HN 0.190 nan 8.190 nan 0.000 0.317 228 D N -0.186 120.261 120.400 0.079 0.000 2.346 228 D HA 0.248 4.888 4.640 0.000 0.000 0.206 228 D C 0.562 176.958 176.300 0.160 0.000 1.001 228 D CA 0.872 54.923 54.000 0.085 0.000 0.871 228 D CB 0.320 41.165 40.800 0.075 0.000 0.943 228 D HN 0.549 nan 8.370 nan 0.000 0.518 229 H N -1.275 117.849 119.070 0.090 0.000 3.121 229 H HA 0.170 4.726 4.556 0.000 0.000 0.337 229 H C -2.720 172.730 175.328 0.203 0.000 1.198 229 H CA -1.338 54.800 56.048 0.151 0.000 1.274 229 H CB 1.774 31.693 29.762 0.262 0.000 1.954 229 H HN -0.331 nan 8.280 nan 0.000 0.531 230 P HA 0.048 nan 4.420 nan 0.000 0.272 230 P C -0.997 176.514 177.300 0.353 0.000 1.542 230 P CA 0.898 64.162 63.100 0.274 0.000 0.846 230 P CB -0.830 30.928 31.700 0.098 0.000 1.782 231 H N -1.715 117.435 119.070 0.134 0.000 3.091 231 H HA 0.540 5.096 4.556 0.000 0.000 0.298 231 H C -0.773 174.545 175.328 -0.015 0.000 1.313 231 H CA -0.839 55.200 56.048 -0.016 0.000 1.638 231 H CB -0.070 29.600 29.762 -0.152 0.000 2.329 231 H HN 0.168 nan 8.280 nan 0.000 0.409 232 G N 0.556 109.310 108.800 -0.078 0.000 2.494 232 G HA2 0.648 4.608 3.960 0.000 0.000 0.308 232 G HA3 0.648 4.608 3.960 0.000 0.000 0.308 232 G C 0.372 175.240 174.900 -0.055 0.000 1.263 232 G CA 0.371 45.393 45.100 -0.129 0.000 0.840 232 G HN 1.690 nan 8.290 nan 0.000 0.479 233 G N -0.652 108.122 108.800 -0.043 0.000 2.583 233 G HA2 0.428 4.388 3.960 0.000 0.000 0.292 233 G HA3 0.428 4.388 3.960 0.000 0.000 0.292 233 G C 1.684 176.574 174.900 -0.016 0.000 1.203 233 G CA 1.757 46.843 45.100 -0.023 0.000 0.987 233 G HN 3.006 nan 8.290 nan 0.000 0.554 234 G N -1.020 107.773 108.800 -0.012 0.000 2.881 234 G HA2 0.204 4.164 3.960 0.000 0.000 0.681 234 G HA3 0.204 4.164 3.960 0.000 0.000 0.681 234 G C 0.670 175.568 174.900 -0.003 0.000 1.567 234 G CA 1.137 46.233 45.100 -0.006 0.000 1.013 234 G HN 2.263 nan 8.290 nan 0.000 0.580 235 E N 0.052 120.247 120.200 -0.007 0.000 2.110 235 E HA 0.234 4.584 4.350 0.000 0.000 0.193 235 E C 1.732 178.342 176.600 0.017 0.000 0.988 235 E CA 1.461 57.861 56.400 -0.001 0.000 0.804 235 E CB 0.036 29.732 29.700 -0.008 0.000 0.745 235 E HN 1.901 nan 8.360 nan 0.000 0.458 236 G N 0.018 108.844 108.800 0.043 0.000 4.791 236 G HA2 0.156 4.116 3.960 0.000 0.000 0.219 236 G HA3 0.156 4.116 3.960 0.000 0.000 0.219 236 G C -0.546 174.404 174.900 0.083 0.000 0.699 236 G CA -0.580 44.549 45.100 0.048 0.000 1.017 236 G HN 0.093 nan 8.290 nan 0.000 0.670 237 R N -0.419 120.168 120.500 0.146 0.000 2.846 237 R HA 0.653 4.993 4.340 0.000 0.000 0.263 237 R C 0.461 176.911 176.300 0.250 0.000 1.080 237 R CA -1.046 55.179 56.100 0.208 0.000 0.961 237 R CB 0.076 30.611 30.300 0.393 0.000 1.231 237 R HN -0.065 nan 8.270 nan 0.000 0.465 238 N N 0.268 119.091 118.700 0.206 0.000 2.297 238 N HA 0.239 4.979 4.740 0.000 0.000 0.204 238 N C -0.527 175.218 175.510 0.392 0.000 1.036 238 N CA 0.583 53.792 53.050 0.266 0.000 0.991 238 N CB -0.457 38.264 38.487 0.390 0.000 1.198 238 N HN 0.387 nan 8.380 nan 0.000 0.515 239 F N -0.159 119.890 119.950 0.166 0.000 2.115 239 F HA 0.063 4.590 4.527 0.000 0.000 0.478 239 F C 1.199 177.009 175.800 0.016 0.000 1.242 239 F CA 0.923 58.977 58.000 0.090 0.000 1.540 239 F CB -1.230 37.794 39.000 0.041 0.000 2.457 239 F HN 0.714 nan 8.300 nan 0.000 0.726 240 G N 1.789 110.700 108.800 0.185 0.000 2.460 240 G HA2 0.078 4.038 3.960 0.000 0.000 0.207 240 G HA3 0.078 4.038 3.960 0.000 0.000 0.207 240 G C -1.055 173.847 174.900 0.003 0.000 1.170 240 G CA -0.449 44.686 45.100 0.058 0.000 1.151 240 G HN 0.590 nan 8.290 nan 0.000 0.575 241 K N 0.724 121.046 120.400 -0.129 0.000 2.221 241 K HA 0.713 5.033 4.320 0.000 0.000 0.243 241 K C -0.635 175.774 176.600 -0.319 0.000 0.968 241 K CA -0.586 55.674 56.287 -0.045 0.000 0.846 241 K CB 1.558 34.067 32.500 0.015 0.000 1.141 241 K HN 0.702 nan 8.250 nan 0.000 0.434 242 H N -0.558 118.488 119.070 -0.040 0.000 2.665 242 H HA 0.192 4.748 4.556 0.000 0.000 0.248 242 H C -2.249 172.973 175.328 -0.177 0.000 1.175 242 H CA -1.099 54.799 56.048 -0.251 0.000 0.952 242 H CB -0.002 29.656 29.762 -0.173 0.000 1.883 242 H HN 0.330 nan 8.280 nan 0.000 0.623 243 P HA 0.155 nan 4.420 nan 0.000 0.294 243 P C 0.070 177.391 177.300 0.036 0.000 1.294 243 P CA -0.424 62.719 63.100 0.071 0.000 0.827 243 P CB 2.522 34.262 31.700 0.067 0.000 0.992 244 V N 2.502 122.366 119.914 -0.083 0.000 2.614 244 V HA 0.094 4.215 4.120 0.000 0.000 0.291 244 V C 0.830 176.897 176.094 -0.046 0.000 1.049 244 V CA 0.077 62.142 62.300 -0.392 0.000 1.038 244 V CB -0.580 31.088 31.823 -0.257 0.000 0.980 244 V HN 0.803 nan 8.190 nan 0.000 0.481 245 T N 6.263 120.763 114.554 -0.089 0.000 3.110 245 T HA -0.095 4.255 4.350 0.000 0.000 0.445 245 T C -1.575 173.165 174.700 0.067 0.000 0.772 245 T CA 0.190 62.291 62.100 0.001 0.000 2.271 245 T CB -1.439 67.443 68.868 0.022 0.000 1.657 245 T HN 0.872 nan 8.240 nan 0.000 0.594 246 P HA -0.209 nan 4.420 nan 0.000 0.016 246 P C 0.858 178.254 177.300 0.161 0.000 0.608 246 P CA 0.892 64.045 63.100 0.088 0.000 1.032 246 P CB -0.462 31.268 31.700 0.050 0.000 1.901 247 W N 0.773 122.062 121.300 -0.019 0.000 2.363 247 W HA -0.018 4.642 4.660 0.000 0.000 0.296 247 W C 1.117 177.638 176.519 0.003 0.000 1.212 247 W CA 2.212 59.552 57.345 -0.008 0.000 1.260 247 W CB -0.736 28.720 29.460 -0.006 0.000 1.131 247 W HN 0.330 nan 8.180 nan 0.000 0.530 248 G N 0.939 109.923 108.800 0.308 0.000 2.531 248 G HA2 -0.208 3.753 3.960 0.000 0.000 0.283 248 G HA3 -0.208 3.753 3.960 0.000 0.000 0.283 248 G C 0.139 175.115 174.900 0.128 0.000 1.068 248 G CA -0.081 45.128 45.100 0.181 0.000 1.273 248 G HN 0.312 nan 8.290 nan 0.000 0.532 249 V N 0.412 120.291 119.914 -0.059 0.000 3.440 249 V HA -0.049 4.071 4.120 0.000 0.000 0.274 249 V C 1.885 177.931 176.094 -0.080 0.000 1.207 249 V CA 2.014 64.183 62.300 -0.218 0.000 1.183 249 V CB -0.153 31.501 31.823 -0.282 0.000 0.837 249 V HN 0.721 nan 8.190 nan 0.000 0.532 250 Q N 0.426 120.227 119.800 0.001 0.000 2.945 250 Q HA 0.169 4.509 4.340 0.000 0.000 0.323 250 Q C 1.034 177.054 176.000 0.033 0.000 1.188 250 Q CA 0.796 56.607 55.803 0.014 0.000 0.929 250 Q CB -0.745 28.012 28.738 0.032 0.000 1.531 250 Q HN 0.683 nan 8.270 nan 0.000 0.444 251 T N -0.678 113.892 114.554 0.028 0.000 13.777 251 T HA -0.389 3.961 4.350 0.000 0.000 0.419 251 T C 0.733 175.495 174.700 0.103 0.000 1.441 251 T CA 1.449 63.580 62.100 0.052 0.000 2.345 251 T CB -0.878 68.013 68.868 0.038 0.000 2.780 251 T HN 0.513 nan 8.240 nan 0.000 0.449 252 K N 0.206 120.660 120.400 0.090 0.000 10.883 252 K HA -0.070 4.250 4.320 0.000 0.000 0.526 252 K C 0.890 177.542 176.600 0.086 0.000 0.382 252 K CA 3.244 59.590 56.287 0.099 0.000 1.943 252 K CB -1.746 30.845 32.500 0.152 0.000 0.766 252 K HN 2.368 nan 8.250 nan 0.000 1.214 253 G N -0.158 108.710 108.800 0.113 0.000 2.662 253 G HA2 0.177 4.137 3.960 0.000 0.000 0.686 253 G HA3 0.177 4.137 3.960 0.000 0.000 0.686 253 G C -0.703 174.233 174.900 0.060 0.000 1.271 253 G CA 0.100 45.251 45.100 0.085 0.000 0.816 253 G HN 0.348 nan 8.290 nan 0.000 0.608 254 K N -0.221 120.203 120.400 0.039 0.000 1.998 254 K HA 0.892 5.212 4.320 0.000 0.000 0.250 254 K C -0.228 176.372 176.600 0.001 0.000 0.935 254 K CA -0.533 55.756 56.287 0.003 0.000 0.795 254 K CB 0.404 32.889 32.500 -0.026 0.000 1.581 254 K HN 1.146 nan 8.250 nan 0.000 0.493 255 K N 0.384 120.776 120.400 -0.014 0.000 7.036 255 K HA -0.106 4.214 4.320 0.000 0.000 0.759 255 K C -1.702 174.894 176.600 -0.005 0.000 2.417 255 K CA 0.944 57.226 56.287 -0.009 0.000 1.750 255 K CB -1.158 31.343 32.500 0.002 0.000 1.984 255 K HN 0.710 nan 8.250 nan 0.000 0.300 256 T N 4.184 118.732 114.554 -0.009 0.000 2.894 256 T HA 0.734 5.084 4.350 0.000 0.000 0.309 256 T C -0.537 174.159 174.700 -0.006 0.000 1.208 256 T CA -0.923 61.173 62.100 -0.006 0.000 1.016 256 T CB 1.804 70.667 68.868 -0.009 0.000 1.192 256 T HN 0.660 nan 8.240 nan 0.000 0.491 257 R N 0.751 121.249 120.500 -0.003 0.000 3.548 257 R HA -0.214 4.126 4.340 0.000 0.000 0.584 257 R C 0.614 176.912 176.300 -0.004 0.000 0.241 257 R CA 1.117 57.215 56.100 -0.003 0.000 1.804 257 R CB -1.975 28.322 30.300 -0.005 0.000 0.899 257 R HN 1.216 nan 8.270 nan 0.000 0.609 258 S N -0.148 115.549 115.700 -0.004 0.000 3.410 258 S HA -0.216 4.254 4.470 0.000 0.000 0.640 258 S C 0.421 175.020 174.600 -0.003 0.000 2.552 258 S CA 0.793 58.990 58.200 -0.005 0.000 2.728 258 S CB -0.695 62.500 63.200 -0.007 0.000 0.329 258 S HN 0.768 nan 8.310 nan 0.000 1.792 259 N N 2.497 121.195 118.700 -0.003 0.000 2.207 259 N HA 0.063 4.803 4.740 0.000 0.000 0.220 259 N C 0.557 176.068 175.510 0.001 0.000 1.303 259 N CA 0.423 53.472 53.050 -0.001 0.000 0.875 259 N CB -0.240 38.245 38.487 -0.003 0.000 1.094 259 N HN 0.733 nan 8.380 nan 0.000 0.435 260 K N -0.580 119.821 120.400 0.003 0.000 2.147 260 K HA -0.269 4.051 4.320 0.000 0.000 0.295 260 K C 0.432 177.037 176.600 0.009 0.000 1.670 260 K CA 1.454 57.745 56.287 0.006 0.000 0.554 260 K CB -1.270 31.233 32.500 0.005 0.000 0.875 260 K HN 0.880 nan 8.250 nan 0.000 0.734 261 R N -1.662 118.844 120.500 0.011 0.000 3.989 261 R HA -0.177 4.163 4.340 0.000 0.000 0.335 261 R C 0.867 177.176 176.300 0.016 0.000 1.223 261 R CA 1.905 58.013 56.100 0.013 0.000 0.962 261 R CB -3.022 27.284 30.300 0.009 0.000 1.393 261 R HN 0.746 nan 8.270 nan 0.000 0.554 262 T N 0.987 115.552 114.554 0.018 0.000 3.243 262 T HA 0.145 4.496 4.350 0.000 0.000 0.264 262 T C -0.145 174.572 174.700 0.028 0.000 1.000 262 T CA -0.011 62.102 62.100 0.021 0.000 0.901 262 T CB -0.006 68.873 68.868 0.018 0.000 1.083 262 T HN 0.449 nan 8.240 nan 0.000 0.559 263 D N 0.733 121.153 120.400 0.032 0.000 2.432 263 D HA 0.518 5.158 4.640 0.000 0.000 0.258 263 D C 0.292 176.626 176.300 0.057 0.000 1.146 263 D CA -0.761 53.265 54.000 0.043 0.000 1.015 263 D CB 0.881 41.706 40.800 0.042 0.000 1.107 263 D HN 0.370 nan 8.370 nan 0.000 0.529 264 K N -1.328 119.122 120.400 0.084 0.000 2.263 264 K HA 0.512 4.832 4.320 0.000 0.000 0.249 264 K C -0.356 176.373 176.600 0.215 0.000 1.076 264 K CA -1.022 55.333 56.287 0.113 0.000 0.884 264 K CB 1.281 33.845 32.500 0.107 0.000 1.394 264 K HN 0.409 nan 8.250 nan 0.000 0.476 265 F N 0.687 120.642 119.950 0.008 0.000 2.534 265 F HA -0.385 4.142 4.527 0.000 0.000 0.744 265 F C 0.115 175.920 175.800 0.008 0.000 0.486 265 F CA 2.296 60.300 58.000 0.008 0.000 0.741 265 F CB -1.317 37.687 39.000 0.008 0.000 1.599 265 F HN 0.910 nan 8.300 nan 0.000 0.276 266 I N -0.717 120.120 120.570 0.445 0.000 4.761 266 I HA -0.053 4.117 4.170 0.000 0.000 0.126 266 I C 0.217 176.445 176.117 0.184 0.000 1.165 266 I CA 0.065 61.516 61.300 0.252 0.000 2.667 266 I CB -1.833 36.244 38.000 0.129 0.000 1.877 266 I HN 0.779 nan 8.210 nan 0.000 0.326 267 V N 3.062 123.114 119.914 0.230 0.000 3.751 267 V HA 0.487 4.607 4.120 0.000 0.000 0.274 267 V C 1.278 177.417 176.094 0.076 0.000 0.960 267 V CA 0.170 62.544 62.300 0.124 0.000 0.960 267 V CB 1.182 33.104 31.823 0.166 0.000 1.244 267 V HN 0.885 nan 8.190 nan 0.000 0.417 268 R N -1.730 118.801 120.500 0.051 0.000 2.526 268 R HA 0.388 4.729 4.340 0.000 0.000 0.346 268 R C 0.257 176.575 176.300 0.031 0.000 0.926 268 R CA -0.381 55.741 56.100 0.037 0.000 1.147 268 R CB 0.217 30.532 30.300 0.025 0.000 1.629 268 R HN 0.902 nan 8.270 nan 0.000 0.516 269 R N 0.000 120.521 120.500 0.036 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.117 56.100 0.028 0.000 0.921 269 R CB 0.000 30.315 30.300 0.025 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535