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 1hld_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 T N 1.384 115.914 114.554 -0.040 0.000 3.065 2 T HA 0.639 4.988 4.350 -0.001 0.000 0.252 2 T C 0.784 175.440 174.700 -0.072 0.000 1.099 2 T CA 0.698 62.753 62.100 -0.076 0.000 1.063 2 T CB -0.146 68.643 68.868 -0.132 0.000 0.948 2 T HN 0.793 nan 8.240 nan 0.000 0.506 3 A N 1.082 123.874 122.820 -0.046 0.000 2.540 3 A HA 0.490 4.809 4.320 -0.001 0.000 0.239 3 A C 1.799 179.360 177.584 -0.039 0.000 1.061 3 A CA 0.326 52.341 52.037 -0.038 0.000 0.758 3 A CB -1.087 17.899 19.000 -0.023 0.000 0.991 3 A HN 1.391 nan 8.150 nan 0.000 0.502 4 G N 1.457 110.233 108.800 -0.040 0.000 2.189 4 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.267 4 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.267 4 G C 0.189 175.066 174.900 -0.039 0.000 0.975 4 G CA 1.212 46.290 45.100 -0.037 0.000 0.644 4 G HN 0.939 nan 8.290 nan 0.000 0.537 5 K N -0.508 119.862 120.400 -0.050 0.000 2.328 5 K HA 0.677 4.996 4.320 -0.001 0.000 0.246 5 K C 0.236 176.798 176.600 -0.065 0.000 0.955 5 K CA -1.068 55.189 56.287 -0.050 0.000 0.817 5 K CB 2.840 35.311 32.500 -0.048 0.000 1.208 5 K HN 0.020 nan 8.250 nan 0.000 0.432 6 V N 2.747 122.631 119.914 -0.051 0.000 2.843 6 V HA 0.105 4.225 4.120 -0.001 0.000 0.305 6 V C 0.183 176.230 176.094 -0.079 0.000 1.065 6 V CA 0.209 62.477 62.300 -0.052 0.000 1.116 6 V CB 0.302 32.111 31.823 -0.023 0.000 0.968 6 V HN 0.537 nan 8.190 nan 0.000 0.487 7 I N 4.778 125.287 120.570 -0.102 0.000 2.474 7 I HA 0.429 4.598 4.170 -0.001 0.000 0.294 7 I C -0.282 175.800 176.117 -0.058 0.000 1.005 7 I CA -0.924 60.283 61.300 -0.155 0.000 1.113 7 I CB 1.783 39.547 38.000 -0.394 0.000 1.289 7 I HN 0.421 nan 8.210 nan 0.000 0.436 8 K N 5.562 125.946 120.400 -0.027 0.000 2.213 8 K HA 0.614 4.933 4.320 -0.001 0.000 0.270 8 K C -0.687 175.950 176.600 0.062 0.000 1.002 8 K CA -0.368 55.938 56.287 0.032 0.000 0.868 8 K CB 1.787 34.307 32.500 0.034 0.000 1.093 8 K HN 0.865 nan 8.250 nan 0.000 0.454 9 C N -0.363 119.003 119.300 0.109 0.000 3.320 9 C HA 0.539 4.998 4.460 -0.001 0.000 0.335 9 C C -0.805 174.284 174.990 0.164 0.000 1.430 9 C CA -1.255 57.859 59.018 0.159 0.000 1.271 9 C CB 1.067 28.959 27.740 0.254 0.000 1.609 9 C HN 0.706 nan 8.230 nan 0.000 0.457 10 K N 0.904 121.422 120.400 0.198 0.000 2.118 10 K HA 0.773 5.092 4.320 -0.001 0.000 0.267 10 K C -0.218 176.563 176.600 0.303 0.000 0.991 10 K CA 0.178 56.615 56.287 0.249 0.000 0.916 10 K CB 1.686 34.375 32.500 0.315 0.000 1.041 10 K HN 1.130 nan 8.250 nan 0.000 0.455 11 A N 0.740 123.751 122.820 0.318 0.000 2.604 11 A HA 0.639 4.958 4.320 -0.001 0.000 0.295 11 A C -1.646 176.105 177.584 0.278 0.000 1.067 11 A CA -0.817 51.424 52.037 0.340 0.000 0.683 11 A CB 1.600 20.619 19.000 0.031 0.000 1.281 11 A HN 0.656 nan 8.150 nan 0.000 0.407 12 A N 1.182 124.185 122.820 0.305 0.000 2.316 12 A HA 0.576 4.896 4.320 -0.001 0.000 0.311 12 A C -0.280 177.342 177.584 0.062 0.000 1.339 12 A CA -0.267 51.806 52.037 0.060 0.000 0.960 12 A CB -0.421 18.466 19.000 -0.188 0.000 1.152 12 A HN 1.279 nan 8.150 nan 0.000 0.547 13 V N 3.642 123.535 119.914 -0.034 0.000 2.465 13 V HA 0.286 4.405 4.120 -0.001 0.000 0.279 13 V C -0.118 175.801 176.094 -0.291 0.000 1.045 13 V CA -0.458 61.667 62.300 -0.291 0.000 0.938 13 V CB 1.231 32.659 31.823 -0.659 0.000 0.986 13 V HN 0.750 nan 8.190 nan 0.000 0.467 14 L N 4.943 126.003 121.223 -0.272 0.000 2.277 14 L HA 0.447 4.787 4.340 -0.001 0.000 0.284 14 L C -0.004 176.708 176.870 -0.263 0.000 1.028 14 L CA 0.216 54.917 54.840 -0.232 0.000 0.835 14 L CB 0.841 42.791 42.059 -0.182 0.000 1.215 14 L HN 0.727 nan 8.230 nan 0.000 0.425 15 W N 2.076 123.352 121.300 -0.039 0.000 2.481 15 W HA 0.205 4.864 4.660 -0.001 0.000 0.293 15 W C 0.573 177.076 176.519 -0.027 0.000 1.201 15 W CA -0.011 57.326 57.345 -0.014 0.000 1.328 15 W CB 0.334 29.785 29.460 -0.016 0.000 1.112 15 W HN 0.375 nan 8.180 nan 0.000 0.546 16 E N 0.325 120.622 120.200 0.162 0.000 2.340 16 E HA 0.115 4.464 4.350 -0.001 0.000 0.273 16 E C -0.577 176.004 176.600 -0.032 0.000 0.891 16 E CA -0.704 55.733 56.400 0.061 0.000 0.757 16 E CB 2.087 31.823 29.700 0.059 0.000 1.231 16 E HN 0.030 nan 8.360 nan 0.000 0.439 17 E N 1.891 122.067 120.200 -0.041 0.000 2.404 17 E HA 0.059 4.408 4.350 -0.001 0.000 0.261 17 E C -0.559 175.989 176.600 -0.088 0.000 1.074 17 E CA -0.278 56.074 56.400 -0.080 0.000 0.917 17 E CB 0.574 30.245 29.700 -0.048 0.000 0.965 17 E HN 0.496 nan 8.360 nan 0.000 0.433 18 K N -0.316 120.013 120.400 -0.120 0.000 3.341 18 K HA -0.201 4.118 4.320 -0.001 0.000 0.305 18 K C -0.866 175.659 176.600 -0.124 0.000 1.270 18 K CA 1.133 57.357 56.287 -0.105 0.000 0.897 18 K CB -1.142 31.324 32.500 -0.057 0.000 1.264 18 K HN 0.430 nan 8.250 nan 0.000 0.468 19 K N -0.040 120.254 120.400 -0.177 0.000 2.340 19 K HA 0.482 4.802 4.320 -0.001 0.000 0.244 19 K C -2.603 173.823 176.600 -0.291 0.000 0.973 19 K CA -2.231 53.957 56.287 -0.165 0.000 0.828 19 K CB 1.088 33.530 32.500 -0.095 0.000 1.226 19 K HN -0.257 nan 8.250 nan 0.000 0.437 20 P HA 0.135 nan 4.420 nan 0.000 0.273 20 P C -0.811 176.305 177.300 -0.308 0.000 1.250 20 P CA -0.229 62.712 63.100 -0.264 0.000 0.793 20 P CB 0.331 31.969 31.700 -0.103 0.000 1.011 21 F N -0.458 119.382 119.950 -0.184 0.000 2.412 21 F HA 0.259 4.785 4.527 -0.001 0.000 0.348 21 F C 1.349 177.086 175.800 -0.104 0.000 1.102 21 F CA 0.199 58.092 58.000 -0.179 0.000 1.196 21 F CB 0.537 39.367 39.000 -0.283 0.000 1.144 21 F HN 0.061 nan 8.300 nan 0.000 0.541 22 S N 4.420 120.210 115.700 0.150 0.000 2.422 22 S HA 0.459 4.929 4.470 -0.001 0.000 0.308 22 S C -0.408 174.251 174.600 0.098 0.000 1.097 22 S CA -0.822 57.469 58.200 0.151 0.000 1.099 22 S CB -0.175 63.227 63.200 0.337 0.000 0.976 22 S HN 0.362 nan 8.310 nan 0.000 0.471 23 I N 5.247 125.832 120.570 0.025 0.000 2.363 23 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 23 I C 0.708 176.872 176.117 0.079 0.000 1.075 23 I CA 0.416 61.712 61.300 -0.007 0.000 1.333 23 I CB -0.048 37.890 38.000 -0.103 0.000 1.415 23 I HN 0.748 nan 8.210 nan 0.000 0.502 24 E N 3.988 124.262 120.200 0.122 0.000 2.446 24 E HA 0.378 4.727 4.350 -0.001 0.000 0.267 24 E C -0.929 175.755 176.600 0.141 0.000 0.955 24 E CA -0.889 55.597 56.400 0.143 0.000 0.842 24 E CB 2.113 31.936 29.700 0.205 0.000 1.504 24 E HN 0.489 nan 8.360 nan 0.000 0.438 25 E N 1.392 121.672 120.200 0.133 0.000 2.197 25 E HA 0.400 4.749 4.350 -0.001 0.000 0.281 25 E C -1.128 175.544 176.600 0.120 0.000 0.995 25 E CA -0.615 55.857 56.400 0.121 0.000 0.808 25 E CB 1.278 31.039 29.700 0.102 0.000 1.093 25 E HN 0.326 nan 8.360 nan 0.000 0.394 26 V N 0.624 120.605 119.914 0.112 0.000 3.102 26 V HA 0.587 4.707 4.120 -0.001 0.000 0.312 26 V C -0.984 175.183 176.094 0.122 0.000 1.135 26 V CA -1.000 61.367 62.300 0.112 0.000 1.022 26 V CB 1.891 33.758 31.823 0.073 0.000 1.056 26 V HN 0.706 nan 8.190 nan 0.000 0.436 27 E N 1.171 121.450 120.200 0.132 0.000 2.158 27 E HA 0.653 5.002 4.350 -0.001 0.000 0.271 27 E C -1.391 175.296 176.600 0.144 0.000 0.911 27 E CA -0.799 55.663 56.400 0.104 0.000 0.767 27 E CB 2.415 32.159 29.700 0.074 0.000 1.120 27 E HN 0.578 nan 8.360 nan 0.000 0.405 28 V N 2.594 122.574 119.914 0.110 0.000 2.357 28 V HA 0.401 4.520 4.120 -0.001 0.000 0.284 28 V C 0.399 176.486 176.094 -0.011 0.000 1.018 28 V CA -0.760 61.597 62.300 0.095 0.000 0.841 28 V CB 1.067 32.986 31.823 0.159 0.000 0.991 28 V HN 0.834 nan 8.190 nan 0.000 0.437 29 A N 8.643 131.436 122.820 -0.045 0.000 2.448 29 A HA 0.565 4.884 4.320 -0.001 0.000 0.239 29 A C -1.982 175.566 177.584 -0.061 0.000 1.080 29 A CA -0.856 51.151 52.037 -0.051 0.000 0.779 29 A CB -0.164 18.805 19.000 -0.053 0.000 1.026 29 A HN 0.653 nan 8.150 nan 0.000 0.499 30 P HA 0.244 nan 4.420 nan 0.000 0.274 30 P C -2.727 174.544 177.300 -0.048 0.000 1.237 30 P CA -1.330 61.739 63.100 -0.051 0.000 0.793 30 P CB -0.080 31.592 31.700 -0.045 0.000 0.977 31 P HA 0.164 nan 4.420 nan 0.000 0.271 31 P C -0.107 177.167 177.300 -0.042 0.000 1.216 31 P CA 0.216 63.293 63.100 -0.038 0.000 0.776 31 P CB 0.933 32.617 31.700 -0.027 0.000 0.881 32 K N 1.277 121.651 120.400 -0.043 0.000 2.362 32 K HA 0.539 4.858 4.320 -0.001 0.000 0.245 32 K C 0.466 177.033 176.600 -0.054 0.000 1.040 32 K CA -0.812 55.448 56.287 -0.044 0.000 0.961 32 K CB 0.362 32.840 32.500 -0.037 0.000 1.252 32 K HN 0.485 nan 8.250 nan 0.000 0.503 33 A N 1.217 123.994 122.820 -0.072 0.000 2.540 33 A HA -0.006 4.313 4.320 -0.001 0.000 0.239 33 A C -0.069 177.459 177.584 -0.095 0.000 1.061 33 A CA 0.321 52.264 52.037 -0.157 0.000 0.758 33 A CB -0.413 18.472 19.000 -0.192 0.000 0.991 33 A HN 0.912 nan 8.150 nan 0.000 0.502 34 H N -0.548 118.506 119.070 -0.026 0.000 3.080 34 H HA -0.127 4.428 4.556 -0.001 0.000 0.254 34 H C 0.071 175.380 175.328 -0.031 0.000 1.179 34 H CA 1.624 57.655 56.048 -0.027 0.000 1.144 34 H CB -1.512 28.232 29.762 -0.030 0.000 1.261 34 H HN 0.896 nan 8.280 nan 0.000 0.333 35 E N -0.105 120.115 120.200 0.035 0.000 2.281 35 E HA 0.694 5.043 4.350 -0.001 0.000 0.262 35 E C -0.193 176.409 176.600 0.003 0.000 0.933 35 E CA -1.022 55.386 56.400 0.012 0.000 0.809 35 E CB 2.830 32.522 29.700 -0.013 0.000 1.242 35 E HN -0.036 nan 8.360 nan 0.000 0.418 36 V N 1.389 121.307 119.914 0.006 0.000 2.686 36 V HA 0.389 4.508 4.120 -0.001 0.000 0.306 36 V C -0.642 175.464 176.094 0.019 0.000 1.065 36 V CA -0.838 61.468 62.300 0.010 0.000 0.894 36 V CB 1.942 33.773 31.823 0.014 0.000 1.004 36 V HN 0.544 nan 8.190 nan 0.000 0.424 37 R N 3.745 124.262 120.500 0.027 0.000 2.294 37 R HA 0.762 5.101 4.340 -0.001 0.000 0.319 37 R C -1.232 175.117 176.300 0.081 0.000 0.984 37 R CA -0.398 55.737 56.100 0.058 0.000 0.861 37 R CB 1.001 31.332 30.300 0.053 0.000 1.104 37 R HN 0.729 nan 8.270 nan 0.000 0.451 38 I N 3.499 124.117 120.570 0.081 0.000 2.474 38 I HA 0.297 4.466 4.170 -0.001 0.000 0.294 38 I C -0.291 175.776 176.117 -0.083 0.000 1.005 38 I CA -0.905 60.401 61.300 0.011 0.000 1.113 38 I CB 2.056 40.038 38.000 -0.030 0.000 1.289 38 I HN 0.447 nan 8.210 nan 0.000 0.436 39 K N 6.761 127.031 120.400 -0.216 0.000 2.262 39 K HA 0.380 4.699 4.320 -0.001 0.000 0.282 39 K C -0.505 175.780 176.600 -0.524 0.000 1.066 39 K CA -0.667 55.236 56.287 -0.641 0.000 0.901 39 K CB 0.765 32.949 32.500 -0.527 0.000 1.089 39 K HN 0.487 nan 8.250 nan 0.000 0.476 40 M N 4.059 123.212 119.600 -0.745 0.000 2.238 40 M HA 0.013 4.492 4.480 -0.001 0.000 0.347 40 M C 0.725 176.655 176.300 -0.616 0.000 1.173 40 M CA 0.175 55.009 55.300 -0.777 0.000 1.147 40 M CB 1.353 33.117 32.600 -1.393 0.000 1.547 40 M HN 0.541 nan 8.290 nan 0.000 0.455 41 V N 1.624 121.399 119.914 -0.233 0.000 3.013 41 V HA 0.387 4.506 4.120 -0.001 0.000 0.238 41 V C 0.382 176.615 176.094 0.231 0.000 1.161 41 V CA 0.774 63.073 62.300 -0.002 0.000 1.170 41 V CB 0.823 32.634 31.823 -0.020 0.000 0.917 41 V HN 0.914 nan 8.190 nan 0.000 0.478 42 A N -1.021 121.927 122.820 0.212 0.000 2.574 42 A HA 0.739 5.059 4.320 -0.001 0.000 0.297 42 A C -0.748 176.991 177.584 0.257 0.000 1.062 42 A CA -0.143 52.043 52.037 0.249 0.000 0.686 42 A CB 2.098 21.163 19.000 0.109 0.000 1.285 42 A HN 0.026 nan 8.150 nan 0.000 0.403 43 T N 0.390 115.101 114.554 0.262 0.000 3.032 43 T HA 0.626 4.975 4.350 -0.001 0.000 0.312 43 T C 0.059 174.860 174.700 0.168 0.000 1.078 43 T CA 0.359 62.612 62.100 0.255 0.000 1.028 43 T CB 1.069 70.219 68.868 0.469 0.000 1.091 43 T HN 1.664 nan 8.240 nan 0.000 0.457 44 G N 3.044 111.906 108.800 0.104 0.000 2.451 44 G HA2 0.633 4.592 3.960 -0.001 0.000 0.303 44 G HA3 0.633 4.592 3.960 -0.001 0.000 0.303 44 G C -0.316 174.611 174.900 0.045 0.000 1.166 44 G CA -0.752 44.372 45.100 0.040 0.000 0.884 44 G HN 0.845 nan 8.290 nan 0.000 0.514 45 I N 1.222 121.751 120.570 -0.068 0.000 2.281 45 I HA 0.161 4.331 4.170 -0.001 0.000 0.293 45 I C 0.468 176.485 176.117 -0.167 0.000 1.085 45 I CA -0.393 60.789 61.300 -0.197 0.000 1.257 45 I CB 0.616 38.279 38.000 -0.561 0.000 1.430 45 I HN 0.301 nan 8.210 nan 0.000 0.489 46 C N 6.081 125.343 119.300 -0.065 0.000 2.405 46 C HA 0.314 4.773 4.460 -0.001 0.000 0.365 46 C C 2.097 177.094 174.990 0.011 0.000 1.233 46 C CA -0.560 58.453 59.018 -0.009 0.000 2.230 46 C CB 1.141 28.905 27.740 0.040 0.000 2.443 46 C HN 0.926 nan 8.230 nan 0.000 0.556 47 R N 2.132 122.612 120.500 -0.033 0.000 2.159 47 R HA -0.058 4.282 4.340 -0.001 0.000 0.237 47 R C 2.089 178.232 176.300 -0.262 0.000 1.131 47 R CA 2.223 58.238 56.100 -0.141 0.000 0.982 47 R CB -0.570 29.631 30.300 -0.165 0.000 0.868 47 R HN 0.832 nan 8.270 nan 0.000 0.453 48 S N 0.591 116.256 115.700 -0.058 0.000 2.447 48 S HA -0.079 4.391 4.470 -0.001 0.000 0.233 48 S C 0.988 175.686 174.600 0.164 0.000 1.006 48 S CA 1.202 59.423 58.200 0.034 0.000 0.957 48 S CB -0.155 63.073 63.200 0.046 0.000 0.773 48 S HN 0.423 nan 8.310 nan 0.000 0.507 49 D N 1.230 121.795 120.400 0.275 0.000 2.162 49 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 49 D C 1.627 178.181 176.300 0.422 0.000 0.967 49 D CA 0.934 55.146 54.000 0.353 0.000 0.840 49 D CB -0.356 40.823 40.800 0.632 0.000 0.972 49 D HN 0.349 nan 8.370 nan 0.000 0.482 50 D N -0.124 120.543 120.400 0.445 0.000 2.178 50 D HA -0.165 4.474 4.640 -0.001 0.000 0.202 50 D C 1.799 178.231 176.300 0.220 0.000 0.974 50 D CA 0.984 55.215 54.000 0.385 0.000 0.841 50 D CB 0.094 41.070 40.800 0.294 0.000 0.953 50 D HN 0.109 nan 8.370 nan 0.000 0.478 51 H N -0.606 118.557 119.070 0.155 0.000 2.421 51 H HA -0.029 4.526 4.556 -0.001 0.000 0.298 51 H C 2.236 177.592 175.328 0.046 0.000 1.087 51 H CA 0.879 56.981 56.048 0.090 0.000 1.330 51 H CB -0.409 29.406 29.762 0.088 0.000 1.388 51 H HN 0.133 nan 8.280 nan 0.000 0.526 52 V N 0.165 120.166 119.914 0.144 0.000 2.358 52 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 52 V C 2.667 178.744 176.094 -0.029 0.000 1.047 52 V CA 1.202 63.509 62.300 0.011 0.000 1.035 52 V CB -0.636 31.086 31.823 -0.168 0.000 0.658 52 V HN 0.191 nan 8.190 nan 0.000 0.452 53 V N 0.152 120.039 119.914 -0.044 0.000 2.261 53 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 53 V C 2.480 178.533 176.094 -0.067 0.000 1.047 53 V CA 2.422 64.632 62.300 -0.149 0.000 1.015 53 V CB -0.882 30.798 31.823 -0.237 0.000 0.642 53 V HN 0.575 nan 8.190 nan 0.000 0.446 54 S N -0.251 115.458 115.700 0.015 0.000 2.474 54 S HA 0.082 4.551 4.470 -0.001 0.000 0.235 54 S C 1.714 176.324 174.600 0.017 0.000 0.997 54 S CA 1.018 59.237 58.200 0.031 0.000 0.949 54 S CB -0.085 63.170 63.200 0.092 0.000 0.766 54 S HN 1.051 nan 8.310 nan 0.000 0.517 55 G N 0.486 109.297 108.800 0.018 0.000 2.159 55 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.256 55 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.256 55 G C 0.769 175.672 174.900 0.006 0.000 0.977 55 G CA 0.719 45.823 45.100 0.008 0.000 0.652 55 G HN 0.448 nan 8.290 nan 0.000 0.531 56 T N -0.647 113.912 114.554 0.008 0.000 2.857 56 T HA 0.139 4.489 4.350 -0.001 0.000 0.266 56 T C 0.807 175.474 174.700 -0.056 0.000 1.048 56 T CA 1.507 63.569 62.100 -0.062 0.000 1.139 56 T CB 0.015 68.777 68.868 -0.176 0.000 0.874 56 T HN 0.474 nan 8.240 nan 0.000 0.455 57 L N 2.260 123.498 121.223 0.026 0.000 2.298 57 L HA 0.522 4.861 4.340 -0.001 0.000 0.284 57 L C -0.907 176.005 176.870 0.071 0.000 1.013 57 L CA -0.884 53.996 54.840 0.067 0.000 0.824 57 L CB 1.229 43.389 42.059 0.168 0.000 1.221 57 L HN -0.176 nan 8.230 nan 0.000 0.418 58 V N 4.702 124.648 119.914 0.054 0.000 2.406 58 V HA 0.607 4.726 4.120 -0.001 0.000 0.272 58 V C 0.357 176.490 176.094 0.066 0.000 1.043 58 V CA -0.119 62.208 62.300 0.045 0.000 0.915 58 V CB 1.024 32.861 31.823 0.022 0.000 0.988 58 V HN 0.900 nan 8.190 nan 0.000 0.466 59 T N 6.041 120.631 114.554 0.060 0.000 2.923 59 T HA 0.494 4.843 4.350 -0.001 0.000 0.311 59 T C -2.936 171.753 174.700 -0.019 0.000 1.183 59 T CA -1.309 60.832 62.100 0.068 0.000 1.020 59 T CB 2.137 71.140 68.868 0.226 0.000 1.165 59 T HN 0.420 nan 8.240 nan 0.000 0.482 60 P HA 0.304 nan 4.420 nan 0.000 0.263 60 P C -0.914 176.244 177.300 -0.238 0.000 1.195 60 P CA 0.046 62.945 63.100 -0.335 0.000 0.762 60 P CB 0.248 31.452 31.700 -0.827 0.000 0.799 61 L N 5.221 126.421 121.223 -0.038 0.000 2.322 61 L HA 0.604 4.943 4.340 -0.001 0.000 0.269 61 L C -1.900 175.125 176.870 0.258 0.000 1.012 61 L CA -2.440 52.462 54.840 0.103 0.000 0.815 61 L CB 1.433 43.523 42.059 0.053 0.000 1.295 61 L HN 0.257 nan 8.230 nan 0.000 0.438 62 P HA 0.205 nan 4.420 nan 0.000 0.274 62 P C -1.050 176.288 177.300 0.063 0.000 1.237 62 P CA -0.160 62.964 63.100 0.039 0.000 0.793 62 P CB 2.283 33.902 31.700 -0.134 0.000 0.977 63 V N 1.989 121.865 119.914 -0.062 0.000 3.147 63 V HA 0.431 4.550 4.120 -0.001 0.000 0.306 63 V C -0.928 175.108 176.094 -0.096 0.000 1.209 63 V CA -1.066 61.237 62.300 0.006 0.000 1.023 63 V CB 2.346 34.209 31.823 0.065 0.000 1.059 63 V HN 0.354 nan 8.190 nan 0.000 0.435 64 I N 4.648 125.166 120.570 -0.086 0.000 2.337 64 I HA 0.588 4.757 4.170 -0.001 0.000 0.285 64 I C 0.746 176.845 176.117 -0.030 0.000 1.041 64 I CA -0.143 61.082 61.300 -0.126 0.000 1.199 64 I CB 1.316 39.076 38.000 -0.399 0.000 1.370 64 I HN 0.820 nan 8.210 nan 0.000 0.470 65 A N 4.800 127.587 122.820 -0.055 0.000 2.267 65 A HA 0.815 5.134 4.320 -0.001 0.000 0.276 65 A C 0.645 177.896 177.584 -0.554 0.000 1.336 65 A CA 0.319 52.167 52.037 -0.316 0.000 0.815 65 A CB -0.179 18.630 19.000 -0.317 0.000 1.256 65 A HN 1.010 nan 8.150 nan 0.000 0.512 66 G N -1.999 106.296 108.800 -0.841 0.000 3.209 66 G HA2 0.267 4.227 3.960 -0.001 0.000 0.686 66 G HA3 0.267 4.227 3.960 -0.001 0.000 0.686 66 G C -0.282 174.556 174.900 -0.103 0.000 1.065 66 G CA 0.420 44.809 45.100 -1.185 0.000 0.812 66 G HN 2.244 nan 8.290 nan 0.000 0.573 67 H N 0.041 119.037 119.070 -0.122 0.000 3.935 67 H HA 0.267 4.823 4.556 -0.001 0.000 0.264 67 H C 0.186 175.552 175.328 0.064 0.000 1.148 67 H CA 0.503 56.555 56.048 0.006 0.000 1.177 67 H CB 0.718 30.444 29.762 -0.060 0.000 1.511 67 H HN 0.606 nan 8.280 nan 0.000 0.745 68 E N 1.641 121.614 120.200 -0.380 0.000 2.070 68 E HA 0.626 4.975 4.350 -0.001 0.000 0.261 68 E C -1.052 175.538 176.600 -0.017 0.000 0.926 68 E CA -0.473 55.835 56.400 -0.154 0.000 0.760 68 E CB 0.742 30.298 29.700 -0.240 0.000 1.133 68 E HN 0.505 nan 8.360 nan 0.000 0.420 69 A N 2.746 125.589 122.820 0.037 0.000 2.557 69 A HA 0.903 5.222 4.320 -0.001 0.000 0.292 69 A C -1.659 175.949 177.584 0.039 0.000 1.139 69 A CA -0.230 51.842 52.037 0.058 0.000 0.665 69 A CB 1.567 20.611 19.000 0.073 0.000 1.285 69 A HN 0.579 nan 8.150 nan 0.000 0.433 70 A N -0.909 121.927 122.820 0.027 0.000 2.488 70 A HA 0.921 5.240 4.320 -0.001 0.000 0.298 70 A C -0.112 177.454 177.584 -0.030 0.000 1.044 70 A CA 0.178 52.216 52.037 0.002 0.000 0.693 70 A CB 1.360 20.361 19.000 0.002 0.000 1.272 70 A HN 2.504 nan 8.150 nan 0.000 0.402 71 G N 0.228 108.999 108.800 -0.049 0.000 2.782 71 G HA2 0.625 4.584 3.960 -0.001 0.000 0.304 71 G HA3 0.625 4.584 3.960 -0.001 0.000 0.304 71 G C -1.557 173.303 174.900 -0.066 0.000 1.315 71 G CA -0.536 44.509 45.100 -0.091 0.000 0.791 71 G HN 0.659 nan 8.290 nan 0.000 0.519 72 I N 0.826 121.346 120.570 -0.083 0.000 2.509 72 I HA 0.361 4.530 4.170 -0.001 0.000 0.293 72 I C 0.077 176.176 176.117 -0.031 0.000 1.020 72 I CA -0.822 60.450 61.300 -0.047 0.000 1.088 72 I CB 1.646 39.620 38.000 -0.044 0.000 1.267 72 I HN 0.146 nan 8.210 nan 0.000 0.430 73 V N 5.563 125.473 119.914 -0.008 0.000 2.479 73 V HA 0.020 4.139 4.120 -0.001 0.000 0.281 73 V C 1.476 177.587 176.094 0.027 0.000 1.031 73 V CA 0.158 62.464 62.300 0.009 0.000 1.038 73 V CB 0.787 32.615 31.823 0.008 0.000 0.981 73 V HN 0.861 nan 8.190 nan 0.000 0.478 74 E N 3.586 123.821 120.200 0.057 0.000 2.127 74 E HA 0.015 4.364 4.350 -0.001 0.000 0.191 74 E C 0.663 177.290 176.600 0.044 0.000 0.964 74 E CA 1.107 57.558 56.400 0.085 0.000 0.832 74 E CB 0.780 30.595 29.700 0.191 0.000 0.790 74 E HN 0.832 nan 8.360 nan 0.000 0.465 75 S N -0.222 115.497 115.700 0.032 0.000 2.567 75 S HA 0.548 5.017 4.470 -0.001 0.000 0.270 75 S C -0.466 174.137 174.600 0.004 0.000 1.152 75 S CA -0.898 57.307 58.200 0.009 0.000 0.835 75 S CB 1.008 64.206 63.200 -0.004 0.000 1.115 75 S HN 0.263 nan 8.310 nan 0.000 0.459 76 I N -0.704 119.861 120.570 -0.008 0.000 2.740 76 I HA 0.941 5.110 4.170 -0.001 0.000 0.303 76 I C 0.467 176.566 176.117 -0.031 0.000 1.044 76 I CA -1.033 60.259 61.300 -0.014 0.000 1.064 76 I CB 1.550 39.542 38.000 -0.012 0.000 1.249 76 I HN 0.861 nan 8.210 nan 0.000 0.433 77 G N 2.857 111.632 108.800 -0.042 0.000 2.535 77 G HA2 0.313 4.272 3.960 -0.001 0.000 0.282 77 G HA3 0.313 4.272 3.960 -0.001 0.000 0.282 77 G C -0.501 174.337 174.900 -0.104 0.000 1.350 77 G CA -0.694 44.366 45.100 -0.067 0.000 1.039 77 G HN 0.786 nan 8.290 nan 0.000 0.509 78 E N -0.615 119.500 120.200 -0.141 0.000 2.373 78 E HA 0.374 4.723 4.350 -0.001 0.000 0.267 78 E C 1.027 177.423 176.600 -0.340 0.000 1.032 78 E CA 0.807 57.100 56.400 -0.178 0.000 0.889 78 E CB 0.999 30.610 29.700 -0.147 0.000 0.984 78 E HN 0.896 nan 8.360 nan 0.000 0.425 79 G N 1.823 110.467 108.800 -0.260 0.000 2.225 79 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 79 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 79 G C 0.383 175.219 174.900 -0.107 0.000 0.988 79 G CA 0.067 44.988 45.100 -0.298 0.000 0.625 79 G HN 0.433 nan 8.290 nan 0.000 0.527 80 V N 2.439 122.303 119.914 -0.084 0.000 2.450 80 V HA 0.406 4.525 4.120 -0.001 0.000 0.281 80 V C 1.668 177.777 176.094 0.026 0.000 1.019 80 V CA 1.514 63.832 62.300 0.030 0.000 1.062 80 V CB 0.935 32.763 31.823 0.007 0.000 0.979 80 V HN 0.756 nan 8.190 nan 0.000 0.477 81 T N -0.768 113.816 114.554 0.050 0.000 2.959 81 T HA -0.048 4.301 4.350 -0.001 0.000 0.254 81 T C 1.562 176.276 174.700 0.024 0.000 1.003 81 T CA 0.533 62.652 62.100 0.031 0.000 0.950 81 T CB 0.117 69.008 68.868 0.038 0.000 1.090 81 T HN 0.686 nan 8.240 nan 0.000 0.503 82 T N 1.091 115.661 114.554 0.027 0.000 3.043 82 T HA 0.309 4.658 4.350 -0.001 0.000 0.263 82 T C 0.758 175.466 174.700 0.014 0.000 1.094 82 T CA 0.534 62.645 62.100 0.019 0.000 1.127 82 T CB -0.583 68.295 68.868 0.017 0.000 0.905 82 T HN 0.617 nan 8.240 nan 0.000 0.490 83 V N -2.349 117.574 119.914 0.014 0.000 3.160 83 V HA 0.870 4.989 4.120 -0.001 0.000 0.310 83 V C -1.235 174.864 176.094 0.007 0.000 1.181 83 V CA -1.790 60.516 62.300 0.010 0.000 1.047 83 V CB 2.136 33.964 31.823 0.009 0.000 1.068 83 V HN 0.223 nan 8.190 nan 0.000 0.441 84 R N 0.556 121.059 120.500 0.006 0.000 2.739 84 R HA 0.607 4.946 4.340 -0.001 0.000 0.271 84 R C -3.080 173.223 176.300 0.005 0.000 1.010 84 R CA -1.907 54.195 56.100 0.004 0.000 0.897 84 R CB 2.562 32.864 30.300 0.003 0.000 1.236 84 R HN 0.522 nan 8.270 nan 0.000 0.466 85 P HA -0.048 nan 4.420 nan 0.000 0.263 85 P C 0.493 177.798 177.300 0.008 0.000 1.175 85 P CA 1.493 64.599 63.100 0.009 0.000 0.761 85 P CB 0.537 32.242 31.700 0.008 0.000 0.794 86 G N 1.932 110.737 108.800 0.008 0.000 2.234 86 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.235 86 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.235 86 G C -0.008 174.893 174.900 0.002 0.000 0.997 86 G CA -0.274 44.830 45.100 0.005 0.000 0.623 86 G HN 0.508 nan 8.290 nan 0.000 0.514 87 D N 1.691 122.092 120.400 0.002 0.000 2.424 87 D HA 0.400 5.039 4.640 -0.001 0.000 0.244 87 D C 0.722 177.020 176.300 -0.002 0.000 1.134 87 D CA 0.331 54.332 54.000 0.002 0.000 0.881 87 D CB 0.737 41.539 40.800 0.003 0.000 1.191 87 D HN 0.366 nan 8.370 nan 0.000 0.445 88 K N 0.990 121.390 120.400 -0.001 0.000 2.276 88 K HA 0.390 4.709 4.320 -0.001 0.000 0.283 88 K C -0.150 176.449 176.600 -0.002 0.000 1.044 88 K CA -0.586 55.698 56.287 -0.005 0.000 0.944 88 K CB 1.088 33.588 32.500 -0.000 0.000 1.012 88 K HN 0.246 nan 8.250 nan 0.000 0.472 89 V N 0.114 120.024 119.914 -0.007 0.000 3.130 89 V HA 0.608 4.728 4.120 -0.001 0.000 0.310 89 V C -0.607 175.487 176.094 -0.001 0.000 1.158 89 V CA -1.129 61.169 62.300 -0.002 0.000 1.029 89 V CB 1.866 33.686 31.823 -0.004 0.000 1.057 89 V HN 0.619 nan 8.190 nan 0.000 0.436 90 I N 3.484 124.058 120.570 0.006 0.000 2.410 90 I HA 0.454 4.623 4.170 -0.001 0.000 0.286 90 I C -2.495 173.627 176.117 0.009 0.000 1.009 90 I CA -2.065 59.244 61.300 0.015 0.000 1.111 90 I CB 2.857 40.876 38.000 0.033 0.000 1.262 90 I HN 0.549 nan 8.210 nan 0.000 0.443 91 P HA 0.166 nan 4.420 nan 0.000 0.271 91 P C -1.087 176.212 177.300 -0.002 0.000 1.216 91 P CA -0.117 62.991 63.100 0.014 0.000 0.776 91 P CB 0.927 32.650 31.700 0.038 0.000 0.881 92 L N 4.291 125.480 121.223 -0.057 0.000 2.276 92 L HA 0.336 4.675 4.340 -0.001 0.000 0.286 92 L C 1.673 178.439 176.870 -0.174 0.000 1.024 92 L CA -0.768 53.958 54.840 -0.190 0.000 0.826 92 L CB 0.568 42.486 42.059 -0.235 0.000 1.211 92 L HN 0.363 nan 8.230 nan 0.000 0.422 93 F N 0.148 119.970 119.950 -0.213 0.000 2.407 93 F HA 0.066 4.592 4.527 -0.001 0.000 0.299 93 F C 0.780 176.463 175.800 -0.194 0.000 1.097 93 F CA 0.025 57.916 58.000 -0.181 0.000 1.422 93 F CB -0.326 38.593 39.000 -0.136 0.000 1.067 93 F HN 0.270 nan 8.300 nan 0.000 0.539 94 T N 4.714 118.781 114.554 -0.811 0.000 2.770 94 T HA 0.329 4.679 4.350 -0.001 0.000 0.297 94 T C -2.371 172.113 174.700 -0.360 0.000 0.997 94 T CA -1.432 60.354 62.100 -0.523 0.000 0.949 94 T CB 1.638 70.136 68.868 -0.616 0.000 0.941 94 T HN 0.002 nan 8.240 nan 0.000 0.457 95 P HA 0.224 nan 4.420 nan 0.000 0.289 95 P C -0.820 176.406 177.300 -0.123 0.000 1.299 95 P CA -0.563 62.439 63.100 -0.163 0.000 0.766 95 P CB 0.918 32.536 31.700 -0.136 0.000 1.226 96 Q N -0.461 119.285 119.800 -0.089 0.000 3.550 96 Q HA 0.221 4.561 4.340 -0.001 0.000 0.206 96 Q C 0.668 176.636 176.000 -0.054 0.000 0.891 96 Q CA -0.430 55.340 55.803 -0.055 0.000 0.737 96 Q CB -0.363 28.359 28.738 -0.026 0.000 1.417 96 Q HN 0.569 nan 8.270 nan 0.000 0.460 97 C N 0.389 119.651 119.300 -0.065 0.000 2.432 97 C HA 0.291 4.750 4.460 -0.001 0.000 0.282 97 C C 1.795 176.755 174.990 -0.050 0.000 1.388 97 C CA 0.871 59.849 59.018 -0.067 0.000 1.777 97 C CB -1.195 26.499 27.740 -0.076 0.000 1.882 97 C HN 1.077 nan 8.230 nan 0.000 0.520 98 G N 0.714 109.494 108.800 -0.034 0.000 2.196 98 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.268 98 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.268 98 G C 0.941 175.830 174.900 -0.018 0.000 0.975 98 G CA 1.064 46.153 45.100 -0.018 0.000 0.648 98 G HN 0.667 nan 8.290 nan 0.000 0.538 99 K N -0.573 119.810 120.400 -0.029 0.000 2.365 99 K HA 0.252 4.572 4.320 -0.001 0.000 0.195 99 K C 1.935 178.523 176.600 -0.020 0.000 1.079 99 K CA 0.515 56.786 56.287 -0.026 0.000 0.979 99 K CB 0.305 32.782 32.500 -0.038 0.000 0.929 99 K HN 0.696 nan 8.250 nan 0.000 0.523 100 C N 0.567 119.853 119.300 -0.025 0.000 2.563 100 C HA 0.282 4.741 4.460 -0.001 0.000 0.358 100 C C 1.766 176.757 174.990 0.002 0.000 1.336 100 C CA -0.882 58.124 59.018 -0.020 0.000 2.454 100 C CB 0.728 28.444 27.740 -0.040 0.000 2.448 100 C HN 0.394 nan 8.230 nan 0.000 0.670 101 R N 0.607 121.112 120.500 0.008 0.000 2.096 101 R HA -0.117 4.222 4.340 -0.001 0.000 0.240 101 R C 2.065 178.404 176.300 0.065 0.000 1.139 101 R CA 1.921 58.042 56.100 0.035 0.000 0.952 101 R CB -0.925 29.392 30.300 0.027 0.000 0.854 101 R HN 0.745 nan 8.270 nan 0.000 0.436 102 V N 0.584 120.520 119.914 0.037 0.000 2.295 102 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 102 V C 2.562 178.704 176.094 0.080 0.000 1.049 102 V CA 1.683 64.015 62.300 0.052 0.000 1.024 102 V CB -0.525 31.310 31.823 0.019 0.000 0.648 102 V HN 0.486 nan 8.190 nan 0.000 0.447 103 C N -0.083 119.241 119.300 0.041 0.000 2.413 103 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 103 C C 2.724 177.745 174.990 0.052 0.000 1.265 103 C CA 0.892 59.933 59.018 0.038 0.000 1.752 103 C CB -1.005 26.738 27.740 0.006 0.000 1.998 103 C HN 0.524 nan 8.230 nan 0.000 0.489 104 K N -0.631 119.801 120.400 0.054 0.000 2.296 104 K HA -0.035 4.285 4.320 -0.001 0.000 0.200 104 K C 0.888 177.523 176.600 0.058 0.000 1.048 104 K CA 0.281 56.594 56.287 0.044 0.000 0.966 104 K CB -0.314 32.204 32.500 0.030 0.000 0.754 104 K HN 0.630 nan 8.250 nan 0.000 0.466 105 H N 3.043 122.121 119.070 0.014 0.000 2.848 105 H HA 0.011 4.566 4.556 -0.001 0.000 0.341 105 H C -1.656 173.685 175.328 0.022 0.000 1.060 105 H CA -1.194 54.864 56.048 0.017 0.000 1.444 105 H CB 1.451 31.225 29.762 0.021 0.000 1.446 105 H HN -0.080 nan 8.280 nan 0.000 0.583 106 P HA -0.115 nan 4.420 nan 0.000 0.220 106 P C 0.683 178.032 177.300 0.083 0.000 1.148 106 P CA 1.067 64.122 63.100 -0.075 0.000 0.803 106 P CB 0.658 32.261 31.700 -0.162 0.000 0.782 107 E N -0.220 120.172 120.200 0.319 0.000 2.290 107 E HA 0.128 4.477 4.350 -0.001 0.000 0.197 107 E C 1.425 178.148 176.600 0.206 0.000 0.948 107 E CA 0.219 56.783 56.400 0.274 0.000 0.895 107 E CB -0.440 29.422 29.700 0.270 0.000 0.865 107 E HN 0.152 nan 8.360 nan 0.000 0.486 108 G N 2.548 111.492 108.800 0.240 0.000 2.491 108 G HA2 0.058 4.017 3.960 -0.001 0.000 0.242 108 G HA3 0.058 4.017 3.960 -0.001 0.000 0.242 108 G C 0.576 175.544 174.900 0.113 0.000 1.266 108 G CA -0.029 45.118 45.100 0.078 0.000 0.844 108 G HN 0.198 nan 8.290 nan 0.000 0.571 109 N N 0.572 119.345 118.700 0.121 0.000 2.113 109 N HA 0.004 4.743 4.740 -0.001 0.000 0.223 109 N C -0.047 175.571 175.510 0.181 0.000 1.310 109 N CA -0.430 52.706 53.050 0.144 0.000 0.896 109 N CB 0.330 38.915 38.487 0.164 0.000 1.097 109 N HN 0.292 nan 8.380 nan 0.000 0.507 110 F N 3.384 123.333 119.950 -0.001 0.000 2.640 110 F HA 0.317 4.843 4.527 -0.001 0.000 0.354 110 F C 0.577 176.362 175.800 -0.025 0.000 1.213 110 F CA -1.642 56.349 58.000 -0.016 0.000 1.314 110 F CB -0.926 38.064 39.000 -0.016 0.000 1.679 110 F HN 0.099 nan 8.300 nan 0.000 0.622 111 C N 4.740 123.959 119.300 -0.136 0.000 2.378 111 C HA -0.082 4.378 4.460 -0.001 0.000 0.395 111 C C 2.074 176.863 174.990 -0.335 0.000 1.476 111 C CA -0.191 58.716 59.018 -0.185 0.000 1.541 111 C CB -0.793 26.862 27.740 -0.142 0.000 2.524 111 C HN 0.833 nan 8.230 nan 0.000 0.595 112 L N 4.479 125.565 121.223 -0.228 0.000 2.549 112 L HA -0.050 4.290 4.340 -0.001 0.000 0.230 112 L C 2.036 178.779 176.870 -0.212 0.000 1.162 112 L CA 1.036 55.740 54.840 -0.226 0.000 0.834 112 L CB -0.442 41.540 42.059 -0.127 0.000 0.947 112 L HN 0.697 nan 8.230 nan 0.000 0.452 113 K N 0.302 120.581 120.400 -0.201 0.000 2.374 113 K HA 0.083 4.402 4.320 -0.001 0.000 0.196 113 K C 0.289 176.779 176.600 -0.184 0.000 1.023 113 K CA -0.121 56.069 56.287 -0.162 0.000 1.103 113 K CB -0.555 31.868 32.500 -0.128 0.000 0.848 113 K HN 0.475 nan 8.250 nan 0.000 0.528 114 N N 0.865 119.400 118.700 -0.274 0.000 2.344 114 N HA -0.116 4.624 4.740 -0.001 0.000 0.236 114 N C 0.028 175.437 175.510 -0.169 0.000 1.279 114 N CA 0.239 53.134 53.050 -0.259 0.000 0.882 114 N CB 0.432 38.642 38.487 -0.461 0.000 1.110 114 N HN -0.203 nan 8.380 nan 0.000 0.436 115 D N -0.240 120.097 120.400 -0.106 0.000 2.593 115 D HA 0.232 4.871 4.640 -0.001 0.000 0.241 115 D C 0.294 176.570 176.300 -0.040 0.000 1.257 115 D CA -0.163 53.796 54.000 -0.069 0.000 0.828 115 D CB -0.016 40.746 40.800 -0.064 0.000 1.049 115 D HN 0.520 nan 8.370 nan 0.000 0.490 116 L N -0.616 120.611 121.223 0.007 0.000 2.200 116 L HA 0.151 4.491 4.340 -0.001 0.000 0.200 116 L C 2.323 179.267 176.870 0.123 0.000 1.072 116 L CA 0.783 55.680 54.840 0.094 0.000 0.787 116 L CB -0.465 41.752 42.059 0.262 0.000 0.957 116 L HN -0.054 nan 8.230 nan 0.000 0.459 117 S N -0.708 115.082 115.700 0.150 0.000 2.344 117 S HA -0.087 4.382 4.470 -0.001 0.000 0.217 117 S C 0.992 175.628 174.600 0.060 0.000 1.033 117 S CA 1.343 59.621 58.200 0.131 0.000 1.017 117 S CB -0.168 63.113 63.200 0.134 0.000 0.941 117 S HN 0.144 nan 8.310 nan 0.000 0.430 118 M N 1.818 121.435 119.600 0.028 0.000 2.808 118 M HA 0.390 4.869 4.480 -0.001 0.000 0.225 118 M C -2.926 173.379 176.300 0.007 0.000 1.103 118 M CA -2.888 52.421 55.300 0.015 0.000 0.982 118 M CB 0.883 33.486 32.600 0.005 0.000 1.314 118 M HN -0.142 nan 8.290 nan 0.000 0.505 119 P HA 0.063 nan 4.420 nan 0.000 0.258 119 P C -0.000 177.301 177.300 0.002 0.000 1.187 119 P CA 0.230 63.336 63.100 0.011 0.000 0.767 119 P CB 0.347 32.065 31.700 0.031 0.000 0.770 120 R N 2.913 123.418 120.500 0.009 0.000 2.404 120 R HA 0.288 4.627 4.340 -0.001 0.000 0.237 120 R C 1.187 177.527 176.300 0.067 0.000 0.907 120 R CA 0.210 56.322 56.100 0.020 0.000 1.063 120 R CB -0.423 29.895 30.300 0.029 0.000 1.134 120 R HN 0.448 nan 8.270 nan 0.000 0.529 121 G N 1.929 110.782 108.800 0.088 0.000 2.305 121 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.287 121 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.287 121 G C 0.090 175.181 174.900 0.319 0.000 1.036 121 G CA 1.020 46.252 45.100 0.219 0.000 0.887 121 G HN 0.695 nan 8.290 nan 0.000 0.505 122 T N -4.120 110.512 114.554 0.130 0.000 2.742 122 T HA 0.817 5.167 4.350 -0.001 0.000 0.282 122 T C 0.652 175.216 174.700 -0.227 0.000 1.025 122 T CA -1.106 60.989 62.100 -0.009 0.000 1.020 122 T CB 1.630 70.508 68.868 0.017 0.000 1.317 122 T HN 0.055 nan 8.240 nan 0.000 0.538 123 M N 1.001 120.395 119.600 -0.344 0.000 2.012 123 M HA 0.324 4.803 4.480 -0.001 0.000 0.248 123 M C 1.616 177.824 176.300 -0.154 0.000 1.238 123 M CA -0.444 54.668 55.300 -0.314 0.000 0.980 123 M CB 0.305 32.722 32.600 -0.305 0.000 1.346 123 M HN 0.699 nan 8.290 nan 0.000 0.511 124 Q N 0.902 120.632 119.800 -0.118 0.000 2.364 124 Q HA -0.134 4.206 4.340 -0.001 0.000 0.207 124 Q C 0.772 176.734 176.000 -0.063 0.000 0.970 124 Q CA 1.151 56.905 55.803 -0.081 0.000 0.888 124 Q CB -0.325 28.370 28.738 -0.072 0.000 0.951 124 Q HN 0.656 nan 8.270 nan 0.000 0.469 125 D N -1.605 118.756 120.400 -0.065 0.000 2.328 125 D HA 0.078 4.718 4.640 -0.001 0.000 0.221 125 D C 1.063 177.340 176.300 -0.038 0.000 1.072 125 D CA 0.635 54.608 54.000 -0.045 0.000 0.850 125 D CB 0.112 40.889 40.800 -0.039 0.000 0.922 125 D HN 0.212 nan 8.370 nan 0.000 0.516 126 G N 0.230 109.003 108.800 -0.044 0.000 2.176 126 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 126 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 126 G C 0.444 175.333 174.900 -0.018 0.000 0.979 126 G CA 0.589 45.676 45.100 -0.021 0.000 0.641 126 G HN 0.786 nan 8.290 nan 0.000 0.530 127 T N -2.113 112.413 114.554 -0.047 0.000 2.949 127 T HA 0.771 5.120 4.350 -0.001 0.000 0.287 127 T C -0.024 174.639 174.700 -0.061 0.000 1.034 127 T CA 0.237 62.315 62.100 -0.036 0.000 1.018 127 T CB 2.191 71.040 68.868 -0.032 0.000 1.135 127 T HN 1.089 nan 8.240 nan 0.000 0.532 128 S N -0.756 114.953 115.700 0.014 0.000 2.537 128 S HA 0.468 4.937 4.470 -0.001 0.000 0.301 128 S C 0.483 175.137 174.600 0.090 0.000 1.092 128 S CA -0.956 57.333 58.200 0.149 0.000 1.048 128 S CB 0.872 64.175 63.200 0.171 0.000 1.053 128 S HN 0.645 nan 8.310 nan 0.000 0.501 129 R N 1.967 122.525 120.500 0.097 0.000 2.432 129 R HA 0.241 4.580 4.340 -0.001 0.000 0.260 129 R C -1.015 175.084 176.300 -0.335 0.000 0.935 129 R CA 0.158 56.131 56.100 -0.211 0.000 1.080 129 R CB -0.281 29.832 30.300 -0.313 0.000 1.155 129 R HN 0.497 nan 8.270 nan 0.000 0.531 130 F N 0.033 119.998 119.950 0.025 0.000 2.480 130 F HA 0.430 4.956 4.527 -0.001 0.000 0.329 130 F C 0.481 176.275 175.800 -0.009 0.000 1.091 130 F CA -0.731 57.248 58.000 -0.035 0.000 0.972 130 F CB 1.954 40.877 39.000 -0.127 0.000 1.150 130 F HN -0.355 nan 8.300 nan 0.000 0.467 131 T N 1.772 116.457 114.554 0.218 0.000 2.928 131 T HA 0.458 4.808 4.350 -0.001 0.000 0.296 131 T C -1.600 173.184 174.700 0.140 0.000 1.000 131 T CA -0.555 61.630 62.100 0.141 0.000 0.989 131 T CB 1.392 70.323 68.868 0.104 0.000 1.005 131 T HN 0.772 nan 8.240 nan 0.000 0.442 132 C N 4.520 123.913 119.300 0.155 0.000 2.551 132 C HA 0.610 5.069 4.460 -0.001 0.000 0.332 132 C C 0.556 175.721 174.990 0.293 0.000 1.139 132 C CA -0.506 58.639 59.018 0.212 0.000 1.328 132 C CB -0.212 27.637 27.740 0.181 0.000 1.903 132 C HN 1.109 nan 8.230 nan 0.000 0.459 133 R N 3.946 124.578 120.500 0.220 0.000 3.525 133 R HA -0.186 4.153 4.340 -0.001 0.000 0.276 133 R C 1.171 177.540 176.300 0.115 0.000 1.116 133 R CA 1.076 57.264 56.100 0.147 0.000 0.745 133 R CB -1.911 28.460 30.300 0.119 0.000 1.185 133 R HN 2.000 nan 8.270 nan 0.000 0.454 134 G N -0.615 108.250 108.800 0.108 0.000 2.184 134 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.264 134 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.264 134 G C 0.067 175.022 174.900 0.091 0.000 0.975 134 G CA 1.120 46.270 45.100 0.083 0.000 0.642 134 G HN 0.378 nan 8.290 nan 0.000 0.536 135 K N 1.290 121.769 120.400 0.130 0.000 2.156 135 K HA 0.593 4.912 4.320 -0.001 0.000 0.254 135 K C -2.387 174.279 176.600 0.110 0.000 0.950 135 K CA -2.112 54.251 56.287 0.125 0.000 0.849 135 K CB 2.328 34.932 32.500 0.173 0.000 1.100 135 K HN 0.030 nan 8.250 nan 0.000 0.434 136 P HA 0.147 nan 4.420 nan 0.000 0.280 136 P C -0.716 176.575 177.300 -0.014 0.000 1.244 136 P CA -0.175 62.947 63.100 0.036 0.000 0.784 136 P CB 0.659 32.360 31.700 0.002 0.000 0.913 137 I N 3.298 123.880 120.570 0.019 0.000 2.498 137 I HA 0.311 4.481 4.170 -0.001 0.000 0.301 137 I C 1.032 177.163 176.117 0.023 0.000 0.984 137 I CA -0.977 60.304 61.300 -0.032 0.000 1.204 137 I CB 0.286 38.248 38.000 -0.064 0.000 1.362 137 I HN 0.429 nan 8.210 nan 0.000 0.471 138 H N 3.625 122.776 119.070 0.136 0.000 2.551 138 H HA 0.292 4.847 4.556 -0.001 0.000 0.358 138 H C 0.101 175.598 175.328 0.282 0.000 1.151 138 H CA -0.002 56.183 56.048 0.229 0.000 1.374 138 H CB 0.702 30.566 29.762 0.170 0.000 1.473 138 H HN 0.416 nan 8.280 nan 0.000 0.574 139 H N 0.760 120.069 119.070 0.398 0.000 2.509 139 H HA 0.152 4.707 4.556 -0.001 0.000 0.359 139 H C -0.862 174.677 175.328 0.351 0.000 1.253 139 H CA -0.297 55.983 56.048 0.387 0.000 1.373 139 H CB 1.296 31.219 29.762 0.269 0.000 1.555 139 H HN 0.384 nan 8.280 nan 0.000 0.586 140 F N 1.489 121.587 119.950 0.247 0.000 2.539 140 F HA 0.191 4.718 4.527 -0.001 0.000 0.328 140 F C 0.046 175.916 175.800 0.116 0.000 1.148 140 F CA -0.802 57.274 58.000 0.128 0.000 0.940 140 F CB 0.131 39.166 39.000 0.058 0.000 1.194 140 F HN 0.570 nan 8.300 nan 0.000 0.438 141 L N 5.814 126.801 121.223 -0.394 0.000 4.137 141 L HA -0.293 4.046 4.340 -0.001 0.000 0.421 141 L C 1.174 177.989 176.870 -0.091 0.000 1.162 141 L CA 0.949 55.586 54.840 -0.338 0.000 0.978 141 L CB -1.952 39.754 42.059 -0.589 0.000 1.957 141 L HN 1.240 nan 8.230 nan 0.000 0.978 142 G N -0.955 107.854 108.800 0.015 0.000 2.179 142 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.257 142 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.257 142 G C 0.652 175.620 174.900 0.114 0.000 1.010 142 G CA 1.347 46.481 45.100 0.058 0.000 0.736 142 G HN 0.684 nan 8.290 nan 0.000 0.513 143 T N -4.513 110.131 114.554 0.149 0.000 3.311 143 T HA 0.470 4.820 4.350 -0.001 0.000 0.239 143 T C 1.191 176.020 174.700 0.216 0.000 0.976 143 T CA 1.119 63.315 62.100 0.160 0.000 1.283 143 T CB 0.124 69.076 68.868 0.141 0.000 1.113 143 T HN 1.409 nan 8.240 nan 0.000 0.392 144 S N 1.969 117.808 115.700 0.232 0.000 3.477 144 S HA -0.126 4.343 4.470 -0.001 0.000 0.426 144 S C 0.850 175.499 174.600 0.082 0.000 0.874 144 S CA 0.685 58.987 58.200 0.171 0.000 1.341 144 S CB -1.827 61.517 63.200 0.241 0.000 0.917 144 S HN 1.118 nan 8.310 nan 0.000 0.607 145 T N -2.479 112.072 114.554 -0.005 0.000 3.107 145 T HA 0.243 4.592 4.350 -0.001 0.000 0.249 145 T C 0.437 175.278 174.700 0.236 0.000 1.096 145 T CA -0.017 62.103 62.100 0.034 0.000 1.012 145 T CB -0.172 68.715 68.868 0.031 0.000 0.977 145 T HN 0.340 nan 8.240 nan 0.000 0.527 146 F N 2.915 122.952 119.950 0.145 0.000 2.833 146 F HA 0.652 5.179 4.527 -0.001 0.000 0.327 146 F C 0.781 176.694 175.800 0.188 0.000 1.184 146 F CA -1.494 56.674 58.000 0.280 0.000 1.328 146 F CB -1.141 37.956 39.000 0.162 0.000 1.440 146 F HN 0.174 nan 8.300 nan 0.000 0.569 147 S N -0.606 115.159 115.700 0.108 0.000 2.537 147 S HA 0.278 4.748 4.470 -0.001 0.000 0.270 147 S C 0.645 175.012 174.600 -0.389 0.000 1.142 147 S CA -0.515 57.639 58.200 -0.078 0.000 0.870 147 S CB 1.445 64.585 63.200 -0.100 0.000 1.112 147 S HN 0.383 nan 8.310 nan 0.000 0.466 148 Q N 1.055 120.657 119.800 -0.330 0.000 2.291 148 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 148 Q C -0.676 174.916 176.000 -0.681 0.000 0.976 148 Q CA 1.343 56.818 55.803 -0.547 0.000 0.875 148 Q CB 0.084 28.736 28.738 -0.143 0.000 0.927 148 Q HN 0.651 nan 8.270 nan 0.000 0.450 149 Y N -1.916 118.275 120.300 -0.182 0.000 2.562 149 Y HA 0.441 4.991 4.550 -0.001 0.000 0.345 149 Y C -0.176 175.752 175.900 0.046 0.000 1.045 149 Y CA -0.722 57.328 58.100 -0.082 0.000 1.028 149 Y CB 2.631 41.082 38.460 -0.016 0.000 1.297 149 Y HN -0.331 nan 8.280 nan 0.000 0.463 150 T N 0.849 115.536 114.554 0.222 0.000 2.802 150 T HA 0.704 5.053 4.350 -0.001 0.000 0.311 150 T C -2.235 172.549 174.700 0.141 0.000 1.405 150 T CA -0.538 61.726 62.100 0.274 0.000 1.016 150 T CB 1.145 70.168 68.868 0.257 0.000 1.352 150 T HN 0.354 nan 8.240 nan 0.000 0.498 151 V N 3.411 123.370 119.914 0.074 0.000 2.487 151 V HA 0.803 4.923 4.120 -0.001 0.000 0.298 151 V C -0.081 176.056 176.094 0.071 0.000 1.028 151 V CA -0.629 61.690 62.300 0.032 0.000 0.860 151 V CB 1.282 33.080 31.823 -0.043 0.000 0.991 151 V HN 0.894 nan 8.190 nan 0.000 0.427 152 V N 0.386 120.327 119.914 0.045 0.000 2.962 152 V HA 0.670 4.789 4.120 -0.001 0.000 0.313 152 V C -0.471 175.624 176.094 0.002 0.000 1.099 152 V CA -0.796 61.525 62.300 0.035 0.000 0.971 152 V CB 2.209 34.059 31.823 0.045 0.000 1.028 152 V HN 0.729 nan 8.190 nan 0.000 0.430 153 D N 1.559 121.949 120.400 -0.018 0.000 2.362 153 D HA 0.097 4.737 4.640 -0.001 0.000 0.242 153 D C 0.903 177.198 176.300 -0.008 0.000 1.132 153 D CA 0.480 54.470 54.000 -0.017 0.000 0.907 153 D CB 1.890 42.666 40.800 -0.040 0.000 1.195 153 D HN 0.949 nan 8.370 nan 0.000 0.429 154 E N 1.347 121.553 120.200 0.011 0.000 2.160 154 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 154 E C 1.953 178.543 176.600 -0.017 0.000 0.991 154 E CA 0.864 57.272 56.400 0.012 0.000 0.810 154 E CB -0.040 29.691 29.700 0.052 0.000 0.742 154 E HN 0.589 nan 8.360 nan 0.000 0.466 155 I N -2.223 118.324 120.570 -0.039 0.000 3.176 155 I HA 0.013 4.182 4.170 -0.001 0.000 0.275 155 I C 1.007 177.087 176.117 -0.063 0.000 1.298 155 I CA 0.638 61.904 61.300 -0.056 0.000 1.445 155 I CB 0.378 38.334 38.000 -0.074 0.000 1.075 155 I HN -0.133 nan 8.210 nan 0.000 0.482 156 S N 0.667 116.335 115.700 -0.053 0.000 2.562 156 S HA 0.443 4.912 4.470 -0.001 0.000 0.246 156 S C -0.148 174.427 174.600 -0.043 0.000 1.056 156 S CA -0.302 57.861 58.200 -0.061 0.000 1.042 156 S CB 0.553 63.723 63.200 -0.049 0.000 0.822 156 S HN 0.294 nan 8.310 nan 0.000 0.465 157 V N 1.118 121.012 119.914 -0.034 0.000 2.932 157 V HA 0.857 4.976 4.120 -0.001 0.000 0.307 157 V C -1.698 174.387 176.094 -0.015 0.000 1.147 157 V CA -0.595 61.693 62.300 -0.019 0.000 0.951 157 V CB 1.964 33.785 31.823 -0.004 0.000 1.031 157 V HN 0.263 nan 8.190 nan 0.000 0.426 158 A N 5.308 128.123 122.820 -0.008 0.000 2.371 158 A HA 0.737 5.057 4.320 -0.001 0.000 0.311 158 A C -0.716 176.872 177.584 0.007 0.000 1.068 158 A CA -0.755 51.283 52.037 0.001 0.000 0.744 158 A CB 1.511 20.515 19.000 0.007 0.000 1.239 158 A HN 0.844 nan 8.150 nan 0.000 0.435 159 K N 3.063 123.469 120.400 0.010 0.000 2.297 159 K HA 0.514 4.833 4.320 -0.001 0.000 0.286 159 K C -0.388 176.221 176.600 0.014 0.000 1.053 159 K CA -0.194 56.099 56.287 0.010 0.000 0.940 159 K CB 0.200 32.706 32.500 0.010 0.000 1.019 159 K HN 0.705 nan 8.250 nan 0.000 0.475 160 I N -0.585 119.993 120.570 0.014 0.000 3.133 160 I HA 0.382 4.552 4.170 -0.001 0.000 0.311 160 I C -0.187 175.941 176.117 0.018 0.000 1.072 160 I CA -1.232 60.080 61.300 0.019 0.000 1.015 160 I CB 1.169 39.182 38.000 0.022 0.000 1.233 160 I HN 0.456 nan 8.210 nan 0.000 0.473 161 D N 1.966 122.380 120.400 0.023 0.000 2.586 161 D HA 0.052 4.692 4.640 -0.001 0.000 0.234 161 D C 1.041 177.351 176.300 0.017 0.000 1.132 161 D CA 0.689 54.701 54.000 0.019 0.000 0.860 161 D CB 1.512 42.327 40.800 0.025 0.000 1.159 161 D HN 0.717 nan 8.370 nan 0.000 0.490 162 A N 3.643 126.469 122.820 0.011 0.000 2.172 162 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 162 A C 1.746 179.335 177.584 0.009 0.000 1.154 162 A CA 1.476 53.518 52.037 0.008 0.000 0.701 162 A CB -0.113 18.890 19.000 0.005 0.000 0.789 162 A HN 0.578 nan 8.150 nan 0.000 0.465 163 A N 0.007 122.834 122.820 0.011 0.000 2.348 163 A HA 0.403 4.722 4.320 -0.001 0.000 0.224 163 A C 1.126 178.724 177.584 0.024 0.000 1.227 163 A CA 0.522 52.565 52.037 0.010 0.000 0.885 163 A CB -0.448 18.552 19.000 0.000 0.000 0.933 163 A HN 0.603 nan 8.150 nan 0.000 0.506 164 S N 1.756 117.478 115.700 0.038 0.000 2.564 164 S HA 0.386 4.855 4.470 -0.001 0.000 0.278 164 S C -2.601 172.036 174.600 0.061 0.000 1.333 164 S CA -1.202 57.040 58.200 0.070 0.000 1.048 164 S CB 0.394 63.639 63.200 0.076 0.000 0.900 164 S HN 0.275 nan 8.310 nan 0.000 0.505 165 P HA 0.183 nan 4.420 nan 0.000 0.271 165 P C 0.693 178.006 177.300 0.021 0.000 1.380 165 P CA -0.345 62.795 63.100 0.066 0.000 0.992 165 P CB 0.274 32.043 31.700 0.114 0.000 1.230 166 L N 2.501 123.731 121.223 0.011 0.000 2.189 166 L HA -0.206 4.133 4.340 -0.001 0.000 0.214 166 L C 2.277 179.145 176.870 -0.003 0.000 1.097 166 L CA 1.449 56.287 54.840 -0.003 0.000 0.764 166 L CB -0.777 41.284 42.059 0.004 0.000 0.900 166 L HN 0.325 nan 8.230 nan 0.000 0.436 167 E N 0.586 120.791 120.200 0.008 0.000 2.409 167 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 167 E C 1.365 177.956 176.600 -0.015 0.000 1.024 167 E CA 0.903 57.310 56.400 0.011 0.000 0.861 167 E CB -0.039 29.673 29.700 0.020 0.000 0.788 167 E HN 0.577 nan 8.360 nan 0.000 0.521 168 K N 0.353 120.721 120.400 -0.054 0.000 2.353 168 K HA 0.063 4.383 4.320 -0.001 0.000 0.206 168 K C 2.097 178.536 176.600 -0.268 0.000 1.191 168 K CA 0.780 56.984 56.287 -0.139 0.000 0.897 168 K CB 0.212 32.639 32.500 -0.121 0.000 1.283 168 K HN 0.055 nan 8.250 nan 0.000 0.477 169 V N 1.183 120.908 119.914 -0.316 0.000 3.284 169 V HA -0.218 3.901 4.120 -0.001 0.000 0.273 169 V C 2.224 178.241 176.094 -0.130 0.000 1.178 169 V CA 1.466 63.573 62.300 -0.321 0.000 1.177 169 V CB -1.962 29.729 31.823 -0.219 0.000 0.793 169 V HN 0.470 nan 8.190 nan 0.000 0.536 170 C N -0.608 118.647 119.300 -0.075 0.000 2.419 170 C HA 0.036 4.495 4.460 -0.001 0.000 0.281 170 C C 2.393 177.395 174.990 0.020 0.000 1.336 170 C CA 0.452 59.467 59.018 -0.006 0.000 1.770 170 C CB -1.794 25.957 27.740 0.018 0.000 1.929 170 C HN 0.562 nan 8.230 nan 0.000 0.509 171 L N 0.644 121.862 121.223 -0.009 0.000 2.265 171 L HA -0.039 4.300 4.340 -0.001 0.000 0.215 171 L C 2.570 179.524 176.870 0.139 0.000 1.117 171 L CA 1.268 56.139 54.840 0.053 0.000 0.782 171 L CB -0.515 41.560 42.059 0.027 0.000 0.914 171 L HN 0.323 nan 8.230 nan 0.000 0.441 172 I N -0.123 120.507 120.570 0.101 0.000 3.001 172 I HA -0.120 4.050 4.170 -0.001 0.000 0.268 172 I C 2.373 178.663 176.117 0.289 0.000 1.267 172 I CA 0.788 62.197 61.300 0.181 0.000 1.472 172 I CB -0.372 37.685 38.000 0.094 0.000 1.089 172 I HN 0.214 nan 8.210 nan 0.000 0.468 173 G N -0.856 108.092 108.800 0.246 0.000 2.534 173 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 173 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 173 G C 1.172 176.387 174.900 0.524 0.000 1.128 173 G CA 0.973 46.249 45.100 0.294 0.000 0.784 173 G HN 0.509 nan 8.290 nan 0.000 0.542 174 C N -2.836 116.772 119.300 0.514 0.000 3.409 174 C HA 0.383 4.843 4.460 -0.001 0.000 0.297 174 C C 2.853 178.076 174.990 0.388 0.000 2.229 174 C CA 1.480 60.886 59.018 0.645 0.000 1.497 174 C CB -0.617 27.410 27.740 0.480 0.000 1.699 174 C HN 0.390 nan 8.230 nan 0.000 0.615 175 G N 0.797 109.739 108.800 0.238 0.000 2.599 175 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 175 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 175 G C 1.314 176.288 174.900 0.124 0.000 1.193 175 G CA 1.781 46.978 45.100 0.163 0.000 0.778 175 G HN 0.635 nan 8.290 nan 0.000 0.589 176 F N 2.081 122.042 119.950 0.019 0.000 2.060 176 F HA -0.053 4.473 4.527 -0.001 0.000 0.295 176 F C 3.018 178.769 175.800 -0.082 0.000 1.120 176 F CA 1.960 59.921 58.000 -0.065 0.000 1.205 176 F CB -0.519 38.386 39.000 -0.159 0.000 0.986 176 F HN 0.169 nan 8.300 nan 0.000 0.470 177 S N -0.317 115.235 115.700 -0.246 0.000 2.383 177 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 177 S C 1.931 176.372 174.600 -0.266 0.000 1.030 177 S CA 1.780 59.743 58.200 -0.394 0.000 1.002 177 S CB -0.841 62.019 63.200 -0.567 0.000 0.829 177 S HN 0.507 nan 8.310 nan 0.000 0.467 178 T N 1.580 116.032 114.554 -0.171 0.000 2.701 178 T HA -0.018 4.331 4.350 -0.001 0.000 0.263 178 T C 2.136 176.772 174.700 -0.108 0.000 1.040 178 T CA 1.341 63.407 62.100 -0.056 0.000 1.147 178 T CB -0.890 68.066 68.868 0.146 0.000 0.865 178 T HN 0.545 nan 8.240 nan 0.000 0.426 179 G N -0.191 108.523 108.800 -0.144 0.000 2.433 179 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 179 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 179 G C 1.413 176.145 174.900 -0.279 0.000 1.186 179 G CA 0.670 45.658 45.100 -0.185 0.000 0.779 179 G HN 0.489 nan 8.290 nan 0.000 0.543 180 Y N 1.806 121.766 120.300 -0.566 0.000 2.145 180 Y HA -0.015 4.534 4.550 -0.001 0.000 0.286 180 Y C 2.857 178.557 175.900 -0.333 0.000 1.145 180 Y CA 1.698 59.463 58.100 -0.559 0.000 1.148 180 Y CB -0.457 37.359 38.460 -1.073 0.000 0.981 180 Y HN 0.144 nan 8.280 nan 0.000 0.507 181 G N -1.529 107.188 108.800 -0.138 0.000 2.422 181 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 181 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 181 G C 1.862 176.513 174.900 -0.414 0.000 1.140 181 G CA 0.985 45.801 45.100 -0.473 0.000 0.775 181 G HN 0.417 nan 8.290 nan 0.000 0.545 182 S N 0.874 116.415 115.700 -0.265 0.000 2.370 182 S HA -0.051 4.418 4.470 -0.001 0.000 0.226 182 S C 2.747 177.322 174.600 -0.042 0.000 1.033 182 S CA 1.328 59.461 58.200 -0.112 0.000 1.011 182 S CB -0.308 62.879 63.200 -0.021 0.000 0.852 182 S HN 0.596 nan 8.310 nan 0.000 0.457 183 A N 0.776 123.425 122.820 -0.286 0.000 1.840 183 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 183 A C 2.357 179.779 177.584 -0.270 0.000 1.198 183 A CA 1.298 53.154 52.037 -0.302 0.000 0.608 183 A CB -0.954 17.714 19.000 -0.553 0.000 0.839 183 A HN 0.318 nan 8.150 nan 0.000 0.443 184 V N -0.110 119.566 119.914 -0.397 0.000 2.358 184 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 184 V C 2.535 178.472 176.094 -0.262 0.000 1.047 184 V CA 2.484 64.568 62.300 -0.359 0.000 1.035 184 V CB -0.406 31.124 31.823 -0.488 0.000 0.658 184 V HN 0.677 nan 8.190 nan 0.000 0.452 185 K N -1.071 119.143 120.400 -0.310 0.000 2.262 185 K HA 0.038 4.357 4.320 -0.001 0.000 0.200 185 K C 1.915 178.398 176.600 -0.194 0.000 1.058 185 K CA 0.663 56.780 56.287 -0.284 0.000 0.974 185 K CB 0.465 32.657 32.500 -0.515 0.000 0.910 185 K HN 0.234 nan 8.250 nan 0.000 0.484 186 V N 1.181 120.990 119.914 -0.175 0.000 2.256 186 V HA -0.076 4.043 4.120 -0.001 0.000 0.240 186 V C 2.342 178.432 176.094 -0.006 0.000 1.036 186 V CA 1.989 64.244 62.300 -0.075 0.000 1.008 186 V CB -0.433 31.366 31.823 -0.040 0.000 0.648 186 V HN 0.420 nan 8.190 nan 0.000 0.453 187 A N -1.309 121.534 122.820 0.039 0.000 1.929 187 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 187 A C 1.199 178.759 177.584 -0.039 0.000 1.176 187 A CA 1.044 53.120 52.037 0.064 0.000 0.628 187 A CB -0.318 18.745 19.000 0.105 0.000 0.816 187 A HN 0.595 nan 8.150 nan 0.000 0.444 188 K N -0.804 119.506 120.400 -0.150 0.000 3.353 188 K HA -0.101 4.218 4.320 -0.001 0.000 0.272 188 K C -0.575 175.801 176.600 -0.374 0.000 1.071 188 K CA 0.300 56.482 56.287 -0.175 0.000 0.789 188 K CB -2.139 30.331 32.500 -0.050 0.000 1.325 188 K HN 0.247 nan 8.250 nan 0.000 0.464 189 V N 1.773 121.314 119.914 -0.623 0.000 2.644 189 V HA -0.065 4.054 4.120 -0.001 0.000 0.305 189 V C 1.381 177.252 176.094 -0.371 0.000 1.053 189 V CA 0.959 62.704 62.300 -0.926 0.000 1.186 189 V CB 0.831 32.320 31.823 -0.557 0.000 0.895 189 V HN 0.543 nan 8.190 nan 0.000 0.490 190 T N 2.909 117.371 114.554 -0.153 0.000 2.934 190 T HA 0.397 4.746 4.350 -0.001 0.000 0.283 190 T C -0.212 174.509 174.700 0.034 0.000 1.005 190 T CA -0.727 61.392 62.100 0.031 0.000 1.041 190 T CB 1.256 70.220 68.868 0.160 0.000 1.042 190 T HN 0.691 nan 8.240 nan 0.000 0.505 191 Q N 0.194 120.007 119.800 0.022 0.000 2.330 191 Q HA 0.369 4.709 4.340 -0.001 0.000 0.279 191 Q C 1.390 177.414 176.000 0.041 0.000 1.024 191 Q CA 1.140 56.957 55.803 0.022 0.000 0.900 191 Q CB -0.183 28.564 28.738 0.014 0.000 1.221 191 Q HN 1.259 nan 8.270 nan 0.000 0.396 192 G N 2.352 111.177 108.800 0.043 0.000 2.199 192 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.254 192 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.254 192 G C 0.155 175.098 174.900 0.071 0.000 0.982 192 G CA 0.394 45.522 45.100 0.047 0.000 0.632 192 G HN 0.920 nan 8.290 nan 0.000 0.529 193 S N -0.442 115.327 115.700 0.114 0.000 2.617 193 S HA 0.636 5.105 4.470 -0.001 0.000 0.259 193 S C 0.126 174.825 174.600 0.164 0.000 1.301 193 S CA 0.702 59.008 58.200 0.177 0.000 0.984 193 S CB 1.642 65.060 63.200 0.363 0.000 0.954 193 S HN 0.611 nan 8.310 nan 0.000 0.572 194 T N 1.026 115.687 114.554 0.179 0.000 2.779 194 T HA 0.574 4.923 4.350 -0.001 0.000 0.280 194 T C -0.579 174.246 174.700 0.208 0.000 0.987 194 T CA -0.466 61.720 62.100 0.144 0.000 0.966 194 T CB 0.235 69.156 68.868 0.089 0.000 0.933 194 T HN 0.789 nan 8.240 nan 0.000 0.442 195 C N 2.515 121.935 119.300 0.200 0.000 2.614 195 C HA 0.964 5.423 4.460 -0.001 0.000 0.320 195 C C 0.250 175.354 174.990 0.190 0.000 1.200 195 C CA -0.901 58.282 59.018 0.274 0.000 1.700 195 C CB 0.947 28.889 27.740 0.338 0.000 2.275 195 C HN 1.008 nan 8.230 nan 0.000 0.492 196 A N 1.526 124.487 122.820 0.234 0.000 2.356 196 A HA 0.796 5.115 4.320 -0.001 0.000 0.310 196 A C -1.196 176.545 177.584 0.262 0.000 1.075 196 A CA -0.291 51.825 52.037 0.133 0.000 0.746 196 A CB 0.922 19.985 19.000 0.104 0.000 1.221 196 A HN 0.747 nan 8.150 nan 0.000 0.443 197 V N 2.684 122.663 119.914 0.108 0.000 2.378 197 V HA 0.396 4.516 4.120 -0.001 0.000 0.288 197 V C -1.127 174.992 176.094 0.042 0.000 1.016 197 V CA -0.257 62.161 62.300 0.198 0.000 0.840 197 V CB 0.834 32.714 31.823 0.095 0.000 0.994 197 V HN 0.719 nan 8.190 nan 0.000 0.431 198 F N 3.211 123.257 119.950 0.160 0.000 2.390 198 F HA 0.697 5.223 4.527 -0.002 0.000 0.361 198 F C 0.943 176.820 175.800 0.128 0.000 1.124 198 F CA 0.114 58.192 58.000 0.130 0.000 1.149 198 F CB 1.346 40.418 39.000 0.119 0.000 1.160 198 F HN 0.770 nan 8.300 nan 0.000 0.501 199 G N 4.296 113.226 108.800 0.217 0.000 3.434 199 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 199 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 199 G C -0.887 174.094 174.900 0.136 0.000 1.099 199 G CA -1.107 44.101 45.100 0.180 0.000 0.931 199 G HN 0.669 nan 8.290 nan 0.000 0.520 200 L N 2.845 124.145 121.223 0.127 0.000 3.096 200 L HA 0.480 4.819 4.340 -0.001 0.000 0.247 200 L C 1.487 178.415 176.870 0.095 0.000 1.321 200 L CA 0.036 54.944 54.840 0.113 0.000 1.044 200 L CB 0.171 42.319 42.059 0.148 0.000 1.434 200 L HN 0.740 nan 8.230 nan 0.000 0.533 201 G N -0.553 108.299 108.800 0.086 0.000 2.543 201 G HA2 0.369 4.328 3.960 -0.001 0.000 0.267 201 G HA3 0.369 4.328 3.960 -0.001 0.000 0.267 201 G C 1.023 175.963 174.900 0.067 0.000 1.406 201 G CA 0.221 45.362 45.100 0.069 0.000 1.048 201 G HN 0.259 nan 8.290 nan 0.000 0.548 202 G N -1.189 107.646 108.800 0.059 0.000 2.440 202 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 202 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 202 G C 1.594 176.538 174.900 0.074 0.000 1.154 202 G CA 1.578 46.718 45.100 0.067 0.000 0.767 202 G HN 0.421 nan 8.290 nan 0.000 0.552 203 V N 1.266 121.220 119.914 0.067 0.000 2.453 203 V HA 0.030 4.149 4.120 -0.001 0.000 0.247 203 V C 3.082 179.192 176.094 0.027 0.000 1.048 203 V CA 1.708 64.040 62.300 0.053 0.000 1.049 203 V CB -0.824 31.043 31.823 0.072 0.000 0.672 203 V HN 0.432 nan 8.190 nan 0.000 0.457 204 G N 0.041 108.870 108.800 0.048 0.000 2.408 204 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 204 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 204 G C 1.567 176.476 174.900 0.014 0.000 1.150 204 G CA 0.683 45.805 45.100 0.036 0.000 0.776 204 G HN 0.463 nan 8.290 nan 0.000 0.542 205 L N 0.883 122.132 121.223 0.044 0.000 2.141 205 L HA -0.048 4.291 4.340 -0.001 0.000 0.209 205 L C 3.067 179.968 176.870 0.052 0.000 1.094 205 L CA 0.955 55.827 54.840 0.054 0.000 0.763 205 L CB -0.268 41.839 42.059 0.080 0.000 0.908 205 L HN 0.158 nan 8.230 nan 0.000 0.437 206 S N -0.558 115.170 115.700 0.046 0.000 2.402 206 S HA -0.109 4.360 4.470 -0.001 0.000 0.229 206 S C 2.030 176.579 174.600 -0.086 0.000 1.021 206 S CA 0.849 59.065 58.200 0.028 0.000 0.974 206 S CB -0.065 63.106 63.200 -0.047 0.000 0.800 206 S HN 0.166 nan 8.310 nan 0.000 0.484 207 V N 2.014 121.833 119.914 -0.157 0.000 2.358 207 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 207 V C 2.031 177.950 176.094 -0.290 0.000 1.047 207 V CA 1.306 63.397 62.300 -0.347 0.000 1.035 207 V CB -0.576 30.966 31.823 -0.468 0.000 0.658 207 V HN 0.458 nan 8.190 nan 0.000 0.452 208 I N -0.586 119.899 120.570 -0.142 0.000 2.264 208 I HA -0.327 3.842 4.170 -0.001 0.000 0.248 208 I C 2.498 178.599 176.117 -0.026 0.000 1.111 208 I CA 1.828 63.084 61.300 -0.074 0.000 1.382 208 I CB -0.273 37.720 38.000 -0.012 0.000 1.060 208 I HN 0.298 nan 8.210 nan 0.000 0.418 209 M N 0.005 119.631 119.600 0.044 0.000 2.117 209 M HA -0.118 4.362 4.480 -0.001 0.000 0.262 209 M C 2.370 178.751 176.300 0.134 0.000 1.065 209 M CA 1.991 57.389 55.300 0.163 0.000 1.114 209 M CB -0.816 31.977 32.600 0.322 0.000 1.361 209 M HN 0.350 nan 8.290 nan 0.000 0.408 210 G N -0.576 108.189 108.800 -0.058 0.000 2.408 210 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.217 210 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.217 210 G C 1.505 176.208 174.900 -0.329 0.000 1.150 210 G CA 0.818 45.637 45.100 -0.468 0.000 0.776 210 G HN 0.448 nan 8.290 nan 0.000 0.542 211 C N -0.070 119.084 119.300 -0.243 0.000 2.446 211 C HA 0.086 4.545 4.460 -0.001 0.000 0.277 211 C C 2.722 177.663 174.990 -0.080 0.000 1.275 211 C CA 1.118 60.037 59.018 -0.165 0.000 1.727 211 C CB -0.528 27.141 27.740 -0.117 0.000 2.010 211 C HN 0.528 nan 8.230 nan 0.000 0.486 212 K N 1.031 121.410 120.400 -0.035 0.000 2.057 212 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 212 K C 2.112 178.724 176.600 0.020 0.000 1.049 212 K CA 1.521 57.814 56.287 0.011 0.000 0.931 212 K CB -0.272 32.254 32.500 0.044 0.000 0.714 212 K HN 0.416 nan 8.250 nan 0.000 0.440 213 A N 0.893 123.729 122.820 0.026 0.000 1.933 213 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 213 A C 2.204 179.778 177.584 -0.016 0.000 1.175 213 A CA 1.790 53.858 52.037 0.052 0.000 0.628 213 A CB -0.629 18.447 19.000 0.126 0.000 0.814 213 A HN 0.449 nan 8.150 nan 0.000 0.444 214 A N -1.868 120.897 122.820 -0.092 0.000 2.168 214 A HA 0.384 4.704 4.320 -0.001 0.000 0.215 214 A C 1.735 179.290 177.584 -0.049 0.000 1.152 214 A CA 1.332 53.310 52.037 -0.098 0.000 0.716 214 A CB -0.857 18.039 19.000 -0.174 0.000 0.794 214 A HN 1.949 nan 8.150 nan 0.000 0.465 215 G N -1.991 106.794 108.800 -0.024 0.000 2.140 215 G HA2 0.176 4.135 3.960 -0.001 0.000 0.211 215 G HA3 0.176 4.135 3.960 -0.001 0.000 0.211 215 G C 0.293 175.199 174.900 0.009 0.000 1.013 215 G CA 0.131 45.231 45.100 0.000 0.000 0.705 215 G HN 1.523 nan 8.290 nan 0.000 0.508 216 A N -0.169 122.655 122.820 0.005 0.000 2.511 216 A HA 0.743 5.062 4.320 -0.001 0.000 0.242 216 A C 1.650 179.257 177.584 0.038 0.000 1.069 216 A CA 1.093 53.151 52.037 0.034 0.000 0.763 216 A CB 0.539 19.564 19.000 0.040 0.000 1.001 216 A HN 1.816 nan 8.150 nan 0.000 0.498 217 A N 2.370 125.220 122.820 0.050 0.000 1.975 217 A HA 0.211 4.530 4.320 -0.001 0.000 0.215 217 A C 1.316 178.922 177.584 0.037 0.000 1.170 217 A CA 1.237 53.298 52.037 0.040 0.000 0.656 217 A CB 0.013 19.037 19.000 0.040 0.000 0.821 217 A HN 0.798 nan 8.150 nan 0.000 0.449 218 R N -0.669 119.859 120.500 0.047 0.000 2.538 218 R HA 0.635 4.974 4.340 -0.001 0.000 0.292 218 R C -2.106 174.222 176.300 0.046 0.000 1.008 218 R CA -0.458 55.664 56.100 0.036 0.000 0.896 218 R CB 1.181 31.501 30.300 0.033 0.000 1.187 218 R HN 0.239 nan 8.270 nan 0.000 0.440 219 I N 6.300 126.885 120.570 0.025 0.000 2.448 219 I HA 0.336 4.505 4.170 -0.001 0.000 0.281 219 I C -0.502 175.606 176.117 -0.014 0.000 1.027 219 I CA -0.534 60.780 61.300 0.024 0.000 1.111 219 I CB 1.807 39.817 38.000 0.016 0.000 1.236 219 I HN 0.456 nan 8.210 nan 0.000 0.452 220 I N 5.216 125.771 120.570 -0.026 0.000 2.315 220 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 220 I C 0.906 176.944 176.117 -0.131 0.000 1.006 220 I CA -0.200 61.046 61.300 -0.090 0.000 1.265 220 I CB 1.292 39.233 38.000 -0.098 0.000 1.387 220 I HN 0.608 nan 8.210 nan 0.000 0.475 221 G N 5.872 114.568 108.800 -0.174 0.000 2.338 221 G HA2 0.546 4.505 3.960 -0.001 0.000 0.298 221 G HA3 0.546 4.505 3.960 -0.001 0.000 0.298 221 G C -0.663 174.090 174.900 -0.245 0.000 1.140 221 G CA -0.288 44.711 45.100 -0.170 0.000 0.860 221 G HN 0.375 nan 8.290 nan 0.000 0.470 222 V N 3.356 123.135 119.914 -0.224 0.000 2.378 222 V HA 0.515 4.634 4.120 -0.001 0.000 0.288 222 V C -0.807 175.310 176.094 0.038 0.000 1.016 222 V CA -0.739 61.433 62.300 -0.213 0.000 0.840 222 V CB 1.512 32.941 31.823 -0.656 0.000 0.994 222 V HN 0.751 nan 8.190 nan 0.000 0.431 223 D N 2.636 123.198 120.400 0.270 0.000 2.837 223 D HA 0.378 5.018 4.640 -0.001 0.000 0.220 223 D C 0.666 177.116 176.300 0.249 0.000 1.236 223 D CA -0.508 53.661 54.000 0.283 0.000 0.838 223 D CB 2.559 43.545 40.800 0.310 0.000 1.647 223 D HN 0.474 nan 8.370 nan 0.000 0.486 224 I N 0.091 120.744 120.570 0.138 0.000 3.111 224 I HA 0.153 4.323 4.170 -0.001 0.000 0.272 224 I C 0.610 176.715 176.117 -0.021 0.000 1.268 224 I CA 0.243 61.594 61.300 0.085 0.000 1.467 224 I CB -0.094 37.956 38.000 0.083 0.000 1.087 224 I HN 0.103 nan 8.210 nan 0.000 0.467 225 N N 2.538 121.190 118.700 -0.079 0.000 2.678 225 N HA 0.113 4.852 4.740 -0.001 0.000 0.231 225 N C 0.849 176.068 175.510 -0.485 0.000 1.038 225 N CA -0.422 52.519 53.050 -0.181 0.000 0.932 225 N CB 0.709 39.143 38.487 -0.088 0.000 1.176 225 N HN 0.208 nan 8.380 nan 0.000 0.511 226 K N 1.837 121.842 120.400 -0.657 0.000 2.442 226 K HA -0.106 4.213 4.320 -0.001 0.000 0.199 226 K C 0.512 176.693 176.600 -0.698 0.000 1.044 226 K CA 1.147 56.721 56.287 -1.187 0.000 0.941 226 K CB 0.193 32.314 32.500 -0.631 0.000 0.759 226 K HN 0.430 nan 8.250 nan 0.000 0.472 227 D N 1.041 121.229 120.400 -0.354 0.000 2.312 227 D HA -0.066 4.574 4.640 -0.001 0.000 0.211 227 D C 1.150 177.394 176.300 -0.092 0.000 0.964 227 D CA 0.704 54.608 54.000 -0.160 0.000 0.877 227 D CB 0.170 40.916 40.800 -0.091 0.000 0.924 227 D HN 0.225 nan 8.370 nan 0.000 0.515 228 K N 0.167 120.495 120.400 -0.121 0.000 2.361 228 K HA 0.024 4.343 4.320 -0.001 0.000 0.196 228 K C 1.772 178.500 176.600 0.213 0.000 1.039 228 K CA -0.038 56.275 56.287 0.043 0.000 1.001 228 K CB -0.161 32.381 32.500 0.070 0.000 0.795 228 K HN 0.119 nan 8.250 nan 0.000 0.495 229 F N 1.850 121.814 119.950 0.023 0.000 2.095 229 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 229 F C 2.502 178.314 175.800 0.020 0.000 1.104 229 F CA 0.748 58.760 58.000 0.020 0.000 1.232 229 F CB -1.463 37.549 39.000 0.020 0.000 0.987 229 F HN 0.003 nan 8.300 nan 0.000 0.475 230 A N -0.084 122.865 122.820 0.216 0.000 1.865 230 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 230 A C 2.253 179.895 177.584 0.097 0.000 1.191 230 A CA 2.245 54.356 52.037 0.124 0.000 0.623 230 A CB -0.769 18.281 19.000 0.084 0.000 0.826 230 A HN 0.236 nan 8.150 nan 0.000 0.444 231 K N 0.137 120.593 120.400 0.094 0.000 2.097 231 K HA 0.022 4.341 4.320 -0.001 0.000 0.206 231 K C 1.966 178.617 176.600 0.084 0.000 1.049 231 K CA 1.637 57.971 56.287 0.078 0.000 0.933 231 K CB -0.622 31.921 32.500 0.072 0.000 0.717 231 K HN 0.343 nan 8.250 nan 0.000 0.442 232 A N 1.183 124.067 122.820 0.107 0.000 1.902 232 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 232 A C 1.912 179.530 177.584 0.056 0.000 1.181 232 A CA 1.667 53.756 52.037 0.087 0.000 0.623 232 A CB -0.441 18.623 19.000 0.107 0.000 0.818 232 A HN 0.232 nan 8.150 nan 0.000 0.443 233 K N -0.362 120.072 120.400 0.056 0.000 2.097 233 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 233 K C 1.909 178.533 176.600 0.040 0.000 1.049 233 K CA 1.506 57.813 56.287 0.034 0.000 0.933 233 K CB -0.320 32.203 32.500 0.038 0.000 0.717 233 K HN 0.723 nan 8.250 nan 0.000 0.442 234 E N 0.758 120.988 120.200 0.050 0.000 2.085 234 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 234 E C 1.713 178.345 176.600 0.053 0.000 0.994 234 E CA 1.514 57.943 56.400 0.048 0.000 0.801 234 E CB 0.187 29.918 29.700 0.051 0.000 0.743 234 E HN 0.196 nan 8.360 nan 0.000 0.453 235 V N -4.219 115.731 119.914 0.060 0.000 3.649 235 V HA 0.414 4.534 4.120 -0.001 0.000 0.275 235 V C 1.157 177.289 176.094 0.063 0.000 1.281 235 V CA 0.815 63.158 62.300 0.071 0.000 1.143 235 V CB 0.610 32.485 31.823 0.087 0.000 0.892 235 V HN 0.328 nan 8.190 nan 0.000 0.441 236 G N -0.531 108.297 108.800 0.045 0.000 3.259 236 G HA2 0.145 4.104 3.960 -0.001 0.000 0.217 236 G HA3 0.145 4.104 3.960 -0.001 0.000 0.217 236 G C 0.494 175.404 174.900 0.017 0.000 0.993 236 G CA 0.041 45.162 45.100 0.034 0.000 0.836 236 G HN 1.223 nan 8.290 nan 0.000 0.514 237 A N 1.241 124.066 122.820 0.009 0.000 2.540 237 A HA 0.523 4.842 4.320 -0.001 0.000 0.239 237 A C 1.661 179.234 177.584 -0.018 0.000 1.061 237 A CA 1.717 53.745 52.037 -0.015 0.000 0.758 237 A CB 0.267 19.245 19.000 -0.037 0.000 0.991 237 A HN 1.257 nan 8.150 nan 0.000 0.502 238 T N -0.132 114.407 114.554 -0.025 0.000 3.044 238 T HA 0.266 4.615 4.350 -0.001 0.000 0.255 238 T C 0.364 175.039 174.700 -0.043 0.000 1.073 238 T CA 0.991 63.079 62.100 -0.021 0.000 1.125 238 T CB -0.090 68.773 68.868 -0.008 0.000 0.908 238 T HN 0.718 nan 8.240 nan 0.000 0.480 239 E N -0.977 119.177 120.200 -0.077 0.000 2.392 239 E HA 0.625 4.974 4.350 -0.001 0.000 0.279 239 E C -1.809 174.661 176.600 -0.218 0.000 0.964 239 E CA -0.859 55.471 56.400 -0.117 0.000 0.777 239 E CB 2.318 31.965 29.700 -0.089 0.000 1.249 239 E HN 0.161 nan 8.360 nan 0.000 0.449 240 C N 1.704 120.791 119.300 -0.354 0.000 2.482 240 C HA 0.670 5.129 4.460 -0.001 0.000 0.317 240 C C -0.592 173.994 174.990 -0.673 0.000 1.197 240 C CA -0.580 58.007 59.018 -0.718 0.000 1.432 240 C CB 1.013 27.957 27.740 -1.327 0.000 2.062 240 C HN 0.465 nan 8.230 nan 0.000 0.471 241 V N 3.680 123.303 119.914 -0.486 0.000 2.628 241 V HA 0.540 4.659 4.120 -0.001 0.000 0.306 241 V C -0.459 175.707 176.094 0.120 0.000 1.045 241 V CA -0.363 61.869 62.300 -0.113 0.000 0.905 241 V CB 1.994 33.763 31.823 -0.090 0.000 0.997 241 V HN 0.825 nan 8.190 nan 0.000 0.436 242 N N 5.028 123.954 118.700 0.377 0.000 2.524 242 N HA 0.435 5.174 4.740 -0.001 0.000 0.261 242 N C -2.045 173.683 175.510 0.364 0.000 0.998 242 N CA -2.191 51.116 53.050 0.429 0.000 0.915 242 N CB 2.409 41.154 38.487 0.430 0.000 1.187 242 N HN 0.151 nan 8.380 nan 0.000 0.507 243 P HA -0.202 nan 4.420 nan 0.000 0.217 243 P C 0.975 178.435 177.300 0.267 0.000 1.148 243 P CA 1.362 64.621 63.100 0.265 0.000 0.834 243 P CB 0.381 32.193 31.700 0.186 0.000 0.783 244 Q N -0.680 119.235 119.800 0.191 0.000 2.170 244 Q HA -0.159 4.180 4.340 -0.001 0.000 0.203 244 Q C 1.259 177.304 176.000 0.075 0.000 0.976 244 Q CA 1.223 57.097 55.803 0.118 0.000 0.858 244 Q CB -0.926 27.858 28.738 0.077 0.000 0.907 244 Q HN 0.405 nan 8.270 nan 0.000 0.433 245 D N -0.409 120.018 120.400 0.044 0.000 2.371 245 D HA -0.030 4.609 4.640 -0.001 0.000 0.221 245 D C -0.158 175.906 176.300 -0.392 0.000 0.986 245 D CA 0.606 54.491 54.000 -0.192 0.000 0.899 245 D CB -0.020 40.589 40.800 -0.319 0.000 0.902 245 D HN 0.228 nan 8.370 nan 0.000 0.530 246 Y N -0.042 120.283 120.300 0.042 0.000 2.446 246 Y HA 0.300 4.849 4.550 -0.001 0.000 0.338 246 Y C 1.484 177.402 175.900 0.030 0.000 1.055 246 Y CA -0.793 57.327 58.100 0.033 0.000 1.101 246 Y CB 1.619 40.099 38.460 0.034 0.000 1.221 246 Y HN -0.411 nan 8.280 nan 0.000 0.460 247 K N 1.382 121.881 120.400 0.164 0.000 2.404 247 K HA 0.067 4.386 4.320 -0.001 0.000 0.194 247 K C -0.014 176.648 176.600 0.104 0.000 1.023 247 K CA 0.182 56.530 56.287 0.101 0.000 1.094 247 K CB 0.425 32.963 32.500 0.063 0.000 0.841 247 K HN 0.493 nan 8.250 nan 0.000 0.523 248 K N 1.831 122.317 120.400 0.142 0.000 2.318 248 K HA 0.272 4.591 4.320 -0.001 0.000 0.249 248 K C -2.680 173.961 176.600 0.069 0.000 0.942 248 K CA -2.186 54.153 56.287 0.087 0.000 0.808 248 K CB 1.672 34.218 32.500 0.076 0.000 1.189 248 K HN -0.260 nan 8.250 nan 0.000 0.428 249 P HA -0.067 nan 4.420 nan 0.000 0.266 249 P C 0.644 177.942 177.300 -0.003 0.000 1.193 249 P CA -0.103 63.013 63.100 0.027 0.000 0.770 249 P CB 0.547 32.255 31.700 0.013 0.000 0.836 250 I N 2.347 122.926 120.570 0.015 0.000 2.264 250 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 250 I C 2.391 178.506 176.117 -0.004 0.000 1.111 250 I CA 1.649 62.943 61.300 -0.010 0.000 1.382 250 I CB -0.725 37.333 38.000 0.097 0.000 1.060 250 I HN 0.379 nan 8.210 nan 0.000 0.418 251 Q N 0.111 119.923 119.800 0.020 0.000 2.170 251 Q HA -0.241 4.099 4.340 -0.001 0.000 0.203 251 Q C 1.819 177.799 176.000 -0.033 0.000 0.976 251 Q CA 1.849 57.654 55.803 0.003 0.000 0.858 251 Q CB -0.866 27.855 28.738 -0.029 0.000 0.907 251 Q HN 0.616 nan 8.270 nan 0.000 0.433 252 E N 0.731 120.905 120.200 -0.043 0.000 2.046 252 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 252 E C 2.337 178.893 176.600 -0.073 0.000 0.982 252 E CA 1.158 57.528 56.400 -0.050 0.000 0.800 252 E CB 0.044 29.722 29.700 -0.036 0.000 0.756 252 E HN 0.154 nan 8.360 nan 0.000 0.449 253 V N 2.061 121.903 119.914 -0.120 0.000 2.252 253 V HA -0.295 3.825 4.120 -0.001 0.000 0.249 253 V C 2.420 178.414 176.094 -0.166 0.000 1.056 253 V CA 1.642 63.816 62.300 -0.210 0.000 1.022 253 V CB -0.562 30.974 31.823 -0.478 0.000 0.641 253 V HN 0.291 nan 8.190 nan 0.000 0.445 254 L N -0.475 120.668 121.223 -0.132 0.000 2.046 254 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 254 L C 2.647 179.482 176.870 -0.058 0.000 1.077 254 L CA 2.069 56.858 54.840 -0.085 0.000 0.747 254 L CB -1.138 40.905 42.059 -0.028 0.000 0.896 254 L HN 0.385 nan 8.230 nan 0.000 0.432 255 T N -0.641 113.881 114.554 -0.054 0.000 2.746 255 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 255 T C 1.763 176.434 174.700 -0.048 0.000 1.039 255 T CA 1.389 63.457 62.100 -0.053 0.000 1.142 255 T CB -0.108 68.724 68.868 -0.060 0.000 0.866 255 T HN 0.379 nan 8.240 nan 0.000 0.444 256 E N 1.161 121.332 120.200 -0.049 0.000 2.051 256 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 256 E C 2.260 178.842 176.600 -0.030 0.000 0.991 256 E CA 1.299 57.677 56.400 -0.036 0.000 0.799 256 E CB -0.249 29.432 29.700 -0.032 0.000 0.748 256 E HN 0.639 nan 8.360 nan 0.000 0.449 257 M N -0.045 119.531 119.600 -0.040 0.000 2.549 257 M HA 0.023 4.502 4.480 -0.001 0.000 0.260 257 M C 1.608 177.895 176.300 -0.021 0.000 1.076 257 M CA 1.470 56.752 55.300 -0.029 0.000 1.090 257 M CB 0.053 32.629 32.600 -0.040 0.000 1.418 257 M HN -0.076 nan 8.290 nan 0.000 0.486 258 S N -0.814 114.871 115.700 -0.024 0.000 2.540 258 S HA 0.239 4.708 4.470 -0.001 0.000 0.218 258 S C 0.046 174.640 174.600 -0.009 0.000 0.977 258 S CA -0.171 58.022 58.200 -0.012 0.000 0.918 258 S CB -0.612 62.580 63.200 -0.013 0.000 0.806 258 S HN 0.739 nan 8.310 nan 0.000 0.496 259 N N 1.182 119.873 118.700 -0.015 0.000 2.746 259 N HA -0.084 4.655 4.740 -0.001 0.000 0.250 259 N C 0.518 176.014 175.510 -0.023 0.000 1.055 259 N CA 0.504 53.547 53.050 -0.012 0.000 0.699 259 N CB -1.494 36.993 38.487 0.000 0.000 0.919 259 N HN 0.896 nan 8.380 nan 0.000 0.548 260 G N -1.846 106.930 108.800 -0.041 0.000 2.154 260 G HA2 0.375 4.334 3.960 -0.001 0.000 0.186 260 G HA3 0.375 4.334 3.960 -0.001 0.000 0.186 260 G C 0.433 175.274 174.900 -0.098 0.000 1.000 260 G CA 0.152 45.213 45.100 -0.066 0.000 0.664 260 G HN 1.527 nan 8.290 nan 0.000 0.513 261 G N -2.005 106.747 108.800 -0.080 0.000 2.640 261 G HA2 0.475 4.434 3.960 -0.001 0.000 0.686 261 G HA3 0.475 4.434 3.960 -0.001 0.000 0.686 261 G C 0.109 174.964 174.900 -0.075 0.000 1.229 261 G CA 0.147 45.188 45.100 -0.098 0.000 0.796 261 G HN 1.948 nan 8.290 nan 0.000 0.654 262 V N -0.751 119.129 119.914 -0.057 0.000 3.133 262 V HA 0.563 4.683 4.120 -0.001 0.000 0.305 262 V C 1.094 177.145 176.094 -0.071 0.000 1.084 262 V CA 0.699 62.988 62.300 -0.019 0.000 1.089 262 V CB 1.494 33.336 31.823 0.030 0.000 1.073 262 V HN 0.731 nan 8.190 nan 0.000 0.477 263 D N 0.708 121.081 120.400 -0.044 0.000 2.162 263 D HA 0.115 4.754 4.640 -0.001 0.000 0.203 263 D C -0.161 175.696 176.300 -0.739 0.000 0.967 263 D CA 1.734 55.574 54.000 -0.268 0.000 0.840 263 D CB 0.200 40.909 40.800 -0.152 0.000 0.972 263 D HN 0.559 nan 8.370 nan 0.000 0.482 264 F N 0.070 120.021 119.950 0.001 0.000 2.574 264 F HA 0.239 4.765 4.527 -0.001 0.000 0.313 264 F C -0.100 175.611 175.800 -0.148 0.000 1.130 264 F CA -0.990 56.937 58.000 -0.122 0.000 0.936 264 F CB 2.139 41.103 39.000 -0.060 0.000 1.219 264 F HN -0.324 nan 8.300 nan 0.000 0.445 265 S N 1.513 117.111 115.700 -0.170 0.000 2.548 265 S HA 0.881 5.351 4.470 -0.001 0.000 0.286 265 S C -1.439 172.967 174.600 -0.324 0.000 1.098 265 S CA -0.739 57.442 58.200 -0.032 0.000 0.930 265 S CB 1.844 65.107 63.200 0.105 0.000 1.070 265 S HN 0.328 nan 8.310 nan 0.000 0.480 266 F N 0.570 120.677 119.950 0.262 0.000 2.547 266 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 266 F C 0.216 176.172 175.800 0.259 0.000 1.121 266 F CA -0.649 57.476 58.000 0.209 0.000 0.911 266 F CB 1.905 40.992 39.000 0.146 0.000 1.179 266 F HN 0.587 nan 8.300 nan 0.000 0.443 267 E N 2.839 123.231 120.200 0.320 0.000 2.081 267 E HA 0.437 4.787 4.350 -0.001 0.000 0.276 267 E C -0.980 175.765 176.600 0.241 0.000 0.950 267 E CA -0.200 56.343 56.400 0.237 0.000 0.776 267 E CB 1.546 31.314 29.700 0.113 0.000 1.094 267 E HN 0.504 nan 8.360 nan 0.000 0.402 268 V N 5.975 126.041 119.914 0.253 0.000 2.647 268 V HA 0.283 4.402 4.120 -0.001 0.000 0.305 268 V C 0.703 176.904 176.094 0.179 0.000 1.162 268 V CA -0.126 62.291 62.300 0.196 0.000 1.248 268 V CB -0.352 31.574 31.823 0.171 0.000 1.508 268 V HN 0.601 nan 8.190 nan 0.000 0.647 269 I N 0.593 121.269 120.570 0.177 0.000 3.746 269 I HA 0.597 4.766 4.170 -0.001 0.000 0.262 269 I C 1.606 177.828 176.117 0.175 0.000 1.153 269 I CA 0.828 62.230 61.300 0.170 0.000 1.395 269 I CB 0.841 38.944 38.000 0.171 0.000 1.589 269 I HN 0.482 nan 8.210 nan 0.000 0.441 270 G N 2.269 111.153 108.800 0.140 0.000 2.245 270 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.130 270 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.130 270 G C -0.203 174.731 174.900 0.057 0.000 1.040 270 G CA -0.677 44.488 45.100 0.109 0.000 0.713 270 G HN 0.173 nan 8.290 nan 0.000 0.488 271 R N -0.505 120.030 120.500 0.060 0.000 2.637 271 R HA 0.637 4.977 4.340 -0.001 0.000 0.291 271 R C 1.512 177.829 176.300 0.029 0.000 0.963 271 R CA -0.965 55.159 56.100 0.041 0.000 0.901 271 R CB 1.345 31.678 30.300 0.055 0.000 1.160 271 R HN 0.089 nan 8.270 nan 0.000 0.457 272 L N 1.516 122.751 121.223 0.020 0.000 2.083 272 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 272 L C 1.921 178.808 176.870 0.028 0.000 1.083 272 L CA 1.397 56.252 54.840 0.026 0.000 0.752 272 L CB -0.430 41.639 42.059 0.018 0.000 0.899 272 L HN 0.762 nan 8.230 nan 0.000 0.433 273 D N -0.536 119.874 120.400 0.017 0.000 2.123 273 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 273 D C 1.875 178.154 176.300 -0.036 0.000 0.976 273 D CA 1.951 55.951 54.000 0.001 0.000 0.831 273 D CB -0.817 39.989 40.800 0.009 0.000 0.974 273 D HN 0.339 nan 8.370 nan 0.000 0.469 274 T N -1.275 113.256 114.554 -0.038 0.000 2.962 274 T HA -0.019 4.330 4.350 -0.001 0.000 0.270 274 T C 2.215 176.784 174.700 -0.218 0.000 1.088 274 T CA 0.763 62.777 62.100 -0.143 0.000 1.127 274 T CB -0.357 68.484 68.868 -0.044 0.000 0.883 274 T HN 0.089 nan 8.240 nan 0.000 0.493 275 M N 0.777 120.346 119.600 -0.053 0.000 2.132 275 M HA -0.012 4.467 4.480 -0.001 0.000 0.263 275 M C 2.409 178.743 176.300 0.057 0.000 1.065 275 M CA 1.198 56.533 55.300 0.058 0.000 1.122 275 M CB -0.405 32.293 32.600 0.163 0.000 1.365 275 M HN 0.136 nan 8.290 nan 0.000 0.411 276 V N -0.403 119.515 119.914 0.006 0.000 2.453 276 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 276 V C 2.256 178.218 176.094 -0.220 0.000 1.048 276 V CA 1.957 64.191 62.300 -0.111 0.000 1.049 276 V CB -0.982 30.806 31.823 -0.058 0.000 0.672 276 V HN 0.482 nan 8.190 nan 0.000 0.457 277 T N 0.682 115.103 114.554 -0.221 0.000 2.746 277 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 277 T C 2.112 176.578 174.700 -0.389 0.000 1.039 277 T CA 1.651 63.592 62.100 -0.264 0.000 1.142 277 T CB -0.415 68.307 68.868 -0.243 0.000 0.866 277 T HN 0.557 nan 8.240 nan 0.000 0.444 278 A N 1.294 123.751 122.820 -0.605 0.000 1.908 278 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 278 A C 2.304 179.716 177.584 -0.287 0.000 1.181 278 A CA 1.100 52.800 52.037 -0.563 0.000 0.627 278 A CB -0.872 17.817 19.000 -0.518 0.000 0.818 278 A HN 0.464 nan 8.150 nan 0.000 0.445 279 L N -0.259 120.752 121.223 -0.352 0.000 2.017 279 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 279 L C 2.665 179.314 176.870 -0.368 0.000 1.073 279 L CA 2.106 56.650 54.840 -0.492 0.000 0.745 279 L CB -0.466 41.053 42.059 -0.900 0.000 0.894 279 L HN 0.404 nan 8.230 nan 0.000 0.432 280 S N -0.374 115.140 115.700 -0.308 0.000 2.383 280 S HA -0.232 4.238 4.470 -0.001 0.000 0.229 280 S C 1.926 176.426 174.600 -0.167 0.000 1.030 280 S CA 1.460 59.525 58.200 -0.225 0.000 1.002 280 S CB -0.690 62.404 63.200 -0.178 0.000 0.829 280 S HN 0.803 nan 8.310 nan 0.000 0.467 281 C N 1.643 120.869 119.300 -0.124 0.000 2.522 281 C HA 0.340 4.799 4.460 -0.001 0.000 0.271 281 C C 1.471 176.412 174.990 -0.083 0.000 1.425 281 C CA -1.414 57.568 59.018 -0.060 0.000 1.751 281 C CB -2.472 25.300 27.740 0.053 0.000 1.775 281 C HN 0.670 nan 8.230 nan 0.000 0.557 282 C N 0.917 120.134 119.300 -0.139 0.000 2.401 282 C HA 0.426 4.885 4.460 -0.001 0.000 0.365 282 C C 0.569 175.419 174.990 -0.233 0.000 1.250 282 C CA -0.642 58.273 59.018 -0.172 0.000 2.131 282 C CB 0.167 27.790 27.740 -0.195 0.000 2.445 282 C HN 0.648 nan 8.230 nan 0.000 0.550 283 Q N 2.282 121.911 119.800 -0.285 0.000 2.398 283 Q HA -0.079 4.260 4.340 -0.001 0.000 0.329 283 Q C 1.539 177.280 176.000 -0.431 0.000 1.079 283 Q CA 1.239 56.789 55.803 -0.422 0.000 1.041 283 Q CB 0.570 28.879 28.738 -0.715 0.000 1.084 283 Q HN 1.054 nan 8.270 nan 0.000 0.386 284 E N 3.292 123.287 120.200 -0.343 0.000 2.209 284 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 284 E C 1.003 177.448 176.600 -0.259 0.000 0.993 284 E CA 1.408 57.648 56.400 -0.267 0.000 0.819 284 E CB -0.013 29.567 29.700 -0.200 0.000 0.745 284 E HN 0.589 nan 8.360 nan 0.000 0.477 285 A N 0.324 122.936 122.820 -0.347 0.000 1.997 285 A HA 0.035 4.355 4.320 -0.001 0.000 0.212 285 A C 1.266 178.777 177.584 -0.122 0.000 1.178 285 A CA 0.823 52.730 52.037 -0.217 0.000 0.698 285 A CB -0.212 18.700 19.000 -0.146 0.000 0.842 285 A HN 0.575 nan 8.150 nan 0.000 0.458 286 Y N -3.274 116.957 120.300 -0.116 0.000 2.729 286 Y HA 0.500 5.049 4.550 -0.002 0.000 0.266 286 Y C 0.798 176.570 175.900 -0.213 0.000 1.064 286 Y CA -1.128 56.891 58.100 -0.136 0.000 1.251 286 Y CB -0.860 37.528 38.460 -0.119 0.000 1.379 286 Y HN 0.095 nan 8.280 nan 0.000 0.569 287 G N 1.532 110.180 108.800 -0.253 0.000 2.614 287 G HA2 0.428 4.388 3.960 -0.001 0.000 0.239 287 G HA3 0.428 4.388 3.960 -0.001 0.000 0.239 287 G C -0.926 173.830 174.900 -0.240 0.000 1.240 287 G CA 0.046 44.980 45.100 -0.277 0.000 0.842 287 G HN 0.122 nan 8.290 nan 0.000 0.584 288 V N 0.294 120.025 119.914 -0.304 0.000 2.638 288 V HA 0.601 4.720 4.120 -0.001 0.000 0.306 288 V C -0.028 175.987 176.094 -0.132 0.000 1.052 288 V CA -0.753 61.459 62.300 -0.147 0.000 0.885 288 V CB 1.906 33.715 31.823 -0.023 0.000 0.999 288 V HN 0.793 nan 8.190 nan 0.000 0.424 289 S N 3.009 118.672 115.700 -0.062 0.000 2.502 289 S HA 0.786 5.256 4.470 -0.001 0.000 0.304 289 S C -0.950 173.705 174.600 0.093 0.000 1.097 289 S CA -0.423 57.744 58.200 -0.055 0.000 1.045 289 S CB 1.591 64.742 63.200 -0.082 0.000 1.019 289 S HN 0.492 nan 8.310 nan 0.000 0.481 290 V N 6.199 126.077 119.914 -0.059 0.000 2.448 290 V HA 0.492 4.611 4.120 -0.001 0.000 0.295 290 V C -0.252 175.914 176.094 0.120 0.000 1.025 290 V CA -0.665 61.660 62.300 0.042 0.000 0.859 290 V CB 1.508 33.362 31.823 0.052 0.000 0.988 290 V HN 0.816 nan 8.190 nan 0.000 0.431 291 I N 4.887 125.503 120.570 0.076 0.000 2.337 291 I HA 0.218 4.388 4.170 -0.001 0.000 0.291 291 I C 0.713 176.870 176.117 0.067 0.000 1.046 291 I CA 0.094 61.430 61.300 0.059 0.000 1.324 291 I CB 1.488 39.444 38.000 -0.074 0.000 1.409 291 I HN 0.415 nan 8.210 nan 0.000 0.494 292 V N 5.219 125.206 119.914 0.121 0.000 3.455 292 V HA 0.172 4.291 4.120 -0.001 0.000 0.250 292 V C 1.256 177.416 176.094 0.110 0.000 1.230 292 V CA 0.185 62.557 62.300 0.119 0.000 1.105 292 V CB 0.321 32.237 31.823 0.155 0.000 0.850 292 V HN 0.835 nan 8.190 nan 0.000 0.461 293 G N 0.635 109.506 108.800 0.117 0.000 2.483 293 G HA2 0.399 4.358 3.960 -0.001 0.000 0.248 293 G HA3 0.399 4.358 3.960 -0.001 0.000 0.248 293 G C -0.494 174.464 174.900 0.097 0.000 1.248 293 G CA -0.046 45.130 45.100 0.127 0.000 0.838 293 G HN 0.081 nan 8.290 nan 0.000 0.566 294 V N 4.762 124.756 119.914 0.134 0.000 2.406 294 V HA 0.263 4.382 4.120 -0.001 0.000 0.272 294 V C -1.415 174.669 176.094 -0.017 0.000 1.043 294 V CA -1.163 61.181 62.300 0.074 0.000 0.915 294 V CB 1.280 33.190 31.823 0.145 0.000 0.988 294 V HN 0.683 nan 8.190 nan 0.000 0.466 295 P HA 0.373 nan 4.420 nan 0.000 0.276 295 P C -2.818 174.415 177.300 -0.112 0.000 1.244 295 P CA -2.062 60.996 63.100 -0.070 0.000 0.801 295 P CB 0.426 32.094 31.700 -0.052 0.000 1.006 296 P HA 0.092 nan 4.420 nan 0.000 0.268 296 P C -0.264 176.996 177.300 -0.067 0.000 1.205 296 P CA 0.251 63.284 63.100 -0.111 0.000 0.771 296 P CB -0.002 31.651 31.700 -0.079 0.000 0.858 297 D N 1.587 121.955 120.400 -0.054 0.000 2.525 297 D HA -0.024 4.616 4.640 -0.001 0.000 0.235 297 D C 0.039 176.324 176.300 -0.024 0.000 1.137 297 D CA 1.156 55.138 54.000 -0.030 0.000 0.868 297 D CB -0.055 40.735 40.800 -0.016 0.000 1.180 297 D HN 0.304 nan 8.370 nan 0.000 0.465 298 S N 0.705 116.393 115.700 -0.021 0.000 3.521 298 S HA -0.205 4.264 4.470 -0.001 0.000 0.328 298 S C -0.480 174.110 174.600 -0.018 0.000 1.165 298 S CA 0.414 58.604 58.200 -0.017 0.000 0.941 298 S CB -0.979 62.214 63.200 -0.011 0.000 0.951 298 S HN 0.581 nan 8.310 nan 0.000 0.539 299 Q N 1.144 120.930 119.800 -0.023 0.000 2.293 299 Q HA 0.488 4.827 4.340 -0.001 0.000 0.261 299 Q C 0.091 176.079 176.000 -0.020 0.000 0.960 299 Q CA -0.145 55.646 55.803 -0.019 0.000 0.882 299 Q CB 0.930 29.655 28.738 -0.021 0.000 1.275 299 Q HN 0.543 nan 8.270 nan 0.000 0.445 300 N N 1.554 120.247 118.700 -0.012 0.000 2.456 300 N HA 0.525 5.264 4.740 -0.001 0.000 0.296 300 N C -0.592 174.920 175.510 0.003 0.000 1.102 300 N CA -0.654 52.391 53.050 -0.009 0.000 0.924 300 N CB 1.182 39.666 38.487 -0.005 0.000 1.186 300 N HN 0.279 nan 8.380 nan 0.000 0.492 301 L N -1.057 120.175 121.223 0.014 0.000 2.352 301 L HA 0.714 5.053 4.340 -0.001 0.000 0.269 301 L C -0.210 176.690 176.870 0.051 0.000 1.034 301 L CA -0.470 54.394 54.840 0.041 0.000 0.806 301 L CB 1.418 43.523 42.059 0.075 0.000 1.244 301 L HN 0.254 nan 8.230 nan 0.000 0.447 302 S N 2.154 117.883 115.700 0.047 0.000 2.482 302 S HA 0.926 5.395 4.470 -0.001 0.000 0.303 302 S C -0.465 174.159 174.600 0.040 0.000 1.091 302 S CA -0.590 57.633 58.200 0.038 0.000 1.057 302 S CB 1.485 64.696 63.200 0.018 0.000 1.031 302 S HN 0.785 nan 8.310 nan 0.000 0.485 303 M N 1.111 120.733 119.600 0.037 0.000 2.682 303 M HA 0.561 5.040 4.480 -0.001 0.000 0.272 303 M C -1.435 174.859 176.300 -0.010 0.000 1.232 303 M CA -0.771 54.531 55.300 0.004 0.000 0.849 303 M CB 0.975 33.579 32.600 0.007 0.000 1.695 303 M HN 0.300 nan 8.290 nan 0.000 0.481 304 N N 2.261 120.933 118.700 -0.046 0.000 2.414 304 N HA 0.433 5.172 4.740 -0.001 0.000 0.256 304 N C -2.005 173.473 175.510 -0.053 0.000 1.029 304 N CA -1.837 51.186 53.050 -0.044 0.000 0.948 304 N CB 1.314 39.767 38.487 -0.057 0.000 1.102 304 N HN 0.598 nan 8.380 nan 0.000 0.496 305 P HA -0.135 nan 4.420 nan 0.000 0.231 305 P C 1.192 178.467 177.300 -0.042 0.000 1.158 305 P CA 0.572 63.660 63.100 -0.020 0.000 0.763 305 P CB 0.314 32.015 31.700 0.002 0.000 0.805 306 M N -0.351 119.217 119.600 -0.052 0.000 2.374 306 M HA -0.019 4.460 4.480 -0.001 0.000 0.264 306 M C 1.892 178.140 176.300 -0.086 0.000 1.067 306 M CA 1.345 56.610 55.300 -0.059 0.000 1.103 306 M CB -1.164 31.404 32.600 -0.054 0.000 1.402 306 M HN -0.197 nan 8.290 nan 0.000 0.444 307 L N -1.106 120.048 121.223 -0.115 0.000 2.131 307 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 307 L C 2.083 178.855 176.870 -0.164 0.000 1.092 307 L CA 1.037 55.778 54.840 -0.165 0.000 0.759 307 L CB -0.696 41.221 42.059 -0.236 0.000 0.903 307 L HN 0.355 nan 8.230 nan 0.000 0.435 308 L N -1.414 119.735 121.223 -0.123 0.000 2.202 308 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 308 L C 2.410 179.244 176.870 -0.059 0.000 1.083 308 L CA 0.184 54.974 54.840 -0.084 0.000 0.790 308 L CB -0.278 41.766 42.059 -0.024 0.000 0.942 308 L HN 0.182 nan 8.230 nan 0.000 0.452 309 L N 0.434 121.627 121.223 -0.051 0.000 2.079 309 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 309 L C 2.745 179.587 176.870 -0.047 0.000 1.081 309 L CA 2.112 56.928 54.840 -0.039 0.000 0.752 309 L CB -0.520 41.519 42.059 -0.034 0.000 0.896 309 L HN 0.348 nan 8.230 nan 0.000 0.433 310 S N -1.542 114.118 115.700 -0.067 0.000 2.474 310 S HA 0.149 4.618 4.470 -0.001 0.000 0.235 310 S C 1.525 176.083 174.600 -0.071 0.000 0.997 310 S CA 0.624 58.781 58.200 -0.072 0.000 0.949 310 S CB -0.196 62.947 63.200 -0.095 0.000 0.766 310 S HN 0.687 nan 8.310 nan 0.000 0.517 311 G N 0.406 109.165 108.800 -0.070 0.000 2.321 311 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.174 311 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.174 311 G C 0.011 174.869 174.900 -0.070 0.000 1.008 311 G CA -0.718 44.349 45.100 -0.055 0.000 0.739 311 G HN 0.421 nan 8.290 nan 0.000 0.502 312 R N 0.524 120.961 120.500 -0.104 0.000 2.641 312 R HA 0.534 4.873 4.340 -0.001 0.000 0.269 312 R C -0.432 175.829 176.300 -0.064 0.000 1.074 312 R CA 0.500 56.525 56.100 -0.126 0.000 1.133 312 R CB 0.551 30.735 30.300 -0.194 0.000 1.029 312 R HN 0.130 nan 8.270 nan 0.000 0.488 313 T N 1.570 116.096 114.554 -0.047 0.000 2.812 313 T HA 0.245 4.594 4.350 -0.001 0.000 0.282 313 T C -1.352 173.412 174.700 0.106 0.000 0.990 313 T CA -0.531 61.589 62.100 0.033 0.000 0.960 313 T CB 0.967 69.855 68.868 0.034 0.000 0.948 313 T HN 0.387 nan 8.240 nan 0.000 0.438 314 W N 4.986 126.251 121.300 -0.060 0.000 2.587 314 W HA 0.640 5.300 4.660 -0.001 0.000 0.324 314 W C -0.702 175.787 176.519 -0.051 0.000 1.040 314 W CA -1.655 55.651 57.345 -0.065 0.000 1.222 314 W CB 1.031 30.452 29.460 -0.065 0.000 1.381 314 W HN 0.701 nan 8.180 nan 0.000 0.483 315 K N 3.552 124.018 120.400 0.110 0.000 2.556 315 K HA 0.901 5.220 4.320 -0.001 0.000 0.274 315 K C -0.491 176.044 176.600 -0.108 0.000 0.966 315 K CA -1.166 55.091 56.287 -0.050 0.000 0.865 315 K CB 1.725 34.229 32.500 0.006 0.000 1.444 315 K HN 0.514 nan 8.250 nan 0.000 0.433 316 G N -0.296 108.419 108.800 -0.141 0.000 2.605 316 G HA2 0.838 4.797 3.960 -0.001 0.000 0.296 316 G HA3 0.838 4.797 3.960 -0.001 0.000 0.296 316 G C -1.624 173.219 174.900 -0.095 0.000 1.304 316 G CA -0.797 44.229 45.100 -0.124 0.000 0.941 316 G HN 0.768 nan 8.290 nan 0.000 0.475 317 A N -0.079 122.702 122.820 -0.065 0.000 2.604 317 A HA 0.725 5.044 4.320 -0.001 0.000 0.295 317 A C -1.287 176.290 177.584 -0.012 0.000 1.067 317 A CA -0.547 51.456 52.037 -0.057 0.000 0.683 317 A CB 1.161 20.137 19.000 -0.040 0.000 1.281 317 A HN 0.672 nan 8.150 nan 0.000 0.407 318 I N 1.523 122.095 120.570 0.003 0.000 2.377 318 I HA 0.402 4.571 4.170 -0.001 0.000 0.293 318 I C 0.152 176.438 176.117 0.282 0.000 0.987 318 I CA -0.308 61.074 61.300 0.138 0.000 1.185 318 I CB 1.201 39.242 38.000 0.069 0.000 1.341 318 I HN 0.852 nan 8.210 nan 0.000 0.455 319 F N 6.265 126.330 119.950 0.193 0.000 3.080 319 F HA -0.256 4.271 4.527 -0.001 0.000 0.292 319 F C 1.137 177.040 175.800 0.172 0.000 0.891 319 F CA 0.837 58.946 58.000 0.182 0.000 1.086 319 F CB -1.255 37.715 39.000 -0.050 0.000 1.095 319 F HN 0.853 nan 8.300 nan 0.000 0.633 320 G N -0.027 108.757 108.800 -0.027 0.000 2.203 320 G HA2 0.095 4.054 3.960 -0.001 0.000 0.263 320 G HA3 0.095 4.054 3.960 -0.001 0.000 0.263 320 G C 2.283 176.934 174.900 -0.416 0.000 1.012 320 G CA 1.171 46.139 45.100 -0.221 0.000 0.749 320 G HN 2.344 nan 8.290 nan 0.000 0.512 321 G N -2.068 106.621 108.800 -0.185 0.000 2.212 321 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.266 321 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.266 321 G C 0.393 175.212 174.900 -0.134 0.000 0.978 321 G CA 0.523 45.515 45.100 -0.180 0.000 0.632 321 G HN 1.215 nan 8.290 nan 0.000 0.537 322 F N 1.736 121.684 119.950 -0.003 0.000 2.495 322 F HA 0.413 4.940 4.527 -0.001 0.000 0.365 322 F C 1.278 177.183 175.800 0.175 0.000 1.090 322 F CA -0.180 57.848 58.000 0.046 0.000 1.235 322 F CB 0.774 39.729 39.000 -0.076 0.000 1.119 322 F HN -0.099 nan 8.300 nan 0.000 0.562 323 K N 2.471 123.068 120.400 0.327 0.000 2.363 323 K HA 0.043 4.362 4.320 -0.001 0.000 0.289 323 K C 1.258 177.999 176.600 0.236 0.000 1.063 323 K CA 0.132 56.550 56.287 0.218 0.000 0.967 323 K CB 0.646 33.238 32.500 0.152 0.000 0.987 323 K HN 0.834 nan 8.250 nan 0.000 0.473 324 S N 3.639 119.454 115.700 0.192 0.000 2.359 324 S HA -0.275 4.194 4.470 -0.001 0.000 0.223 324 S C 1.789 176.433 174.600 0.073 0.000 1.039 324 S CA 1.187 59.464 58.200 0.129 0.000 1.042 324 S CB -0.087 63.010 63.200 -0.171 0.000 0.915 324 S HN 0.612 nan 8.310 nan 0.000 0.439 325 K N 0.741 121.158 120.400 0.027 0.000 2.097 325 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 325 K C 1.661 178.285 176.600 0.040 0.000 1.050 325 K CA 1.516 57.815 56.287 0.019 0.000 0.938 325 K CB -0.214 32.286 32.500 0.001 0.000 0.718 325 K HN 0.391 nan 8.250 nan 0.000 0.442 326 D N -0.410 120.026 120.400 0.059 0.000 2.149 326 D HA -0.066 4.574 4.640 -0.001 0.000 0.201 326 D C 1.803 178.141 176.300 0.064 0.000 0.972 326 D CA 1.031 55.068 54.000 0.063 0.000 0.835 326 D CB 0.052 40.899 40.800 0.078 0.000 0.966 326 D HN 0.049 nan 8.370 nan 0.000 0.476 327 S N -0.158 115.587 115.700 0.076 0.000 2.387 327 S HA -0.023 4.446 4.470 -0.001 0.000 0.221 327 S C 2.357 176.928 174.600 -0.049 0.000 1.041 327 S CA 0.105 58.305 58.200 0.000 0.000 0.959 327 S CB -0.160 63.003 63.200 -0.063 0.000 0.843 327 S HN 0.031 nan 8.310 nan 0.000 0.488 328 V N 3.760 123.687 119.914 0.022 0.000 2.278 328 V HA -0.156 3.963 4.120 -0.001 0.000 0.251 328 V C -0.631 175.484 176.094 0.034 0.000 1.062 328 V CA 2.030 64.356 62.300 0.043 0.000 1.038 328 V CB -1.676 30.207 31.823 0.100 0.000 0.646 328 V HN 0.382 nan 8.190 nan 0.000 0.447 329 P HA -0.132 nan 4.420 nan 0.000 0.219 329 P C 1.393 178.717 177.300 0.041 0.000 1.150 329 P CA 1.381 64.502 63.100 0.036 0.000 0.814 329 P CB -0.071 31.647 31.700 0.030 0.000 0.787 330 K N -0.289 120.132 120.400 0.036 0.000 2.155 330 K HA 0.009 4.328 4.320 -0.001 0.000 0.203 330 K C 2.293 178.937 176.600 0.075 0.000 1.052 330 K CA 0.863 57.179 56.287 0.048 0.000 0.948 330 K CB -0.531 31.997 32.500 0.048 0.000 0.728 330 K HN 0.176 nan 8.250 nan 0.000 0.448 331 L N 0.769 122.026 121.223 0.056 0.000 2.093 331 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 331 L C 2.306 179.327 176.870 0.252 0.000 1.085 331 L CA 0.740 55.670 54.840 0.149 0.000 0.755 331 L CB -0.338 41.724 42.059 0.006 0.000 0.904 331 L HN -0.033 nan 8.230 nan 0.000 0.435 332 V N -0.124 119.873 119.914 0.138 0.000 2.358 332 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 332 V C 2.727 178.888 176.094 0.112 0.000 1.047 332 V CA 1.680 64.055 62.300 0.126 0.000 1.035 332 V CB -0.779 31.087 31.823 0.072 0.000 0.658 332 V HN 0.463 nan 8.190 nan 0.000 0.452 333 A N 0.084 122.944 122.820 0.067 0.000 1.883 333 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 333 A C 1.971 179.539 177.584 -0.027 0.000 1.186 333 A CA 2.222 54.272 52.037 0.021 0.000 0.624 333 A CB -0.744 18.270 19.000 0.023 0.000 0.822 333 A HN 0.520 nan 8.150 nan 0.000 0.444 334 D N -1.272 119.130 120.400 0.004 0.000 2.149 334 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 334 D C 1.538 177.601 176.300 -0.394 0.000 0.990 334 D CA 1.297 55.254 54.000 -0.071 0.000 0.839 334 D CB -0.376 40.516 40.800 0.153 0.000 0.948 334 D HN 0.485 nan 8.370 nan 0.000 0.460 335 F N 0.748 120.289 119.950 -0.683 0.000 2.171 335 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 335 F C 2.005 177.496 175.800 -0.515 0.000 1.090 335 F CA 1.104 58.492 58.000 -1.020 0.000 1.293 335 F CB -0.126 38.458 39.000 -0.693 0.000 1.013 335 F HN -0.154 nan 8.300 nan 0.000 0.486 336 M N 0.465 119.842 119.600 -0.372 0.000 2.175 336 M HA -0.030 4.449 4.480 -0.001 0.000 0.264 336 M C 2.161 178.251 176.300 -0.349 0.000 1.063 336 M CA 1.421 56.513 55.300 -0.346 0.000 1.119 336 M CB -1.964 30.563 32.600 -0.122 0.000 1.377 336 M HN 0.299 nan 8.290 nan 0.000 0.415 337 A N -0.060 122.585 122.820 -0.291 0.000 2.327 337 A HA 0.070 4.389 4.320 -0.001 0.000 0.228 337 A C 0.768 178.192 177.584 -0.266 0.000 1.275 337 A CA 0.015 51.918 52.037 -0.222 0.000 0.875 337 A CB -0.622 18.296 19.000 -0.137 0.000 0.925 337 A HN 0.558 nan 8.150 nan 0.000 0.493 338 K N -0.972 119.177 120.400 -0.418 0.000 3.069 338 K HA -0.184 4.136 4.320 -0.001 0.000 0.267 338 K C 0.480 176.906 176.600 -0.290 0.000 1.082 338 K CA 0.822 56.868 56.287 -0.401 0.000 0.782 338 K CB -0.891 31.445 32.500 -0.273 0.000 1.230 338 K HN 0.350 nan 8.250 nan 0.000 0.488 339 K N -0.003 120.199 120.400 -0.329 0.000 2.288 339 K HA -0.006 4.313 4.320 -0.001 0.000 0.201 339 K C 0.749 177.374 176.600 0.043 0.000 1.048 339 K CA 1.147 57.367 56.287 -0.110 0.000 0.956 339 K CB -0.053 32.441 32.500 -0.010 0.000 0.746 339 K HN 0.426 nan 8.250 nan 0.000 0.461 340 F N -2.637 117.268 119.950 -0.075 0.000 2.693 340 F HA 0.631 5.157 4.527 -0.001 0.000 0.309 340 F C -1.394 174.364 175.800 -0.070 0.000 1.129 340 F CA -1.974 55.983 58.000 -0.071 0.000 0.948 340 F CB 0.825 39.726 39.000 -0.165 0.000 1.315 340 F HN -0.236 nan 8.300 nan 0.000 0.447 341 A N 2.037 124.975 122.820 0.196 0.000 2.330 341 A HA 0.765 5.084 4.320 -0.001 0.000 0.327 341 A C -0.344 177.347 177.584 0.180 0.000 1.155 341 A CA -0.723 51.402 52.037 0.147 0.000 0.803 341 A CB 1.100 20.148 19.000 0.080 0.000 1.208 341 A HN 0.991 nan 8.150 nan 0.000 0.477 342 L N 0.723 122.069 121.223 0.204 0.000 2.515 342 L HA 0.063 4.402 4.340 -0.001 0.000 0.223 342 L C 1.192 178.103 176.870 0.068 0.000 1.079 342 L CA 0.121 54.997 54.840 0.061 0.000 0.857 342 L CB -0.128 41.866 42.059 -0.108 0.000 1.050 342 L HN 0.682 nan 8.230 nan 0.000 0.476 343 D N 1.190 121.646 120.400 0.094 0.000 2.149 343 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 343 D C -0.505 175.824 176.300 0.048 0.000 1.001 343 D CA 1.540 55.577 54.000 0.061 0.000 0.849 343 D CB -1.322 39.511 40.800 0.054 0.000 0.939 343 D HN 0.263 nan 8.370 nan 0.000 0.449 344 P HA -0.069 nan 4.420 nan 0.000 0.221 344 P C 1.559 178.894 177.300 0.058 0.000 1.145 344 P CA 0.737 63.871 63.100 0.056 0.000 0.795 344 P CB -0.056 31.687 31.700 0.071 0.000 0.775 345 L N -1.943 119.319 121.223 0.066 0.000 2.341 345 L HA 0.053 4.393 4.340 -0.001 0.000 0.214 345 L C 1.055 177.956 176.870 0.052 0.000 1.115 345 L CA 0.236 55.117 54.840 0.068 0.000 0.820 345 L CB -0.407 41.703 42.059 0.084 0.000 0.944 345 L HN -0.099 nan 8.230 nan 0.000 0.452 346 I N 0.503 121.096 120.570 0.039 0.000 2.301 346 I HA 0.021 4.190 4.170 -0.001 0.000 0.292 346 I C 1.329 177.455 176.117 0.017 0.000 1.046 346 I CA -0.043 61.276 61.300 0.031 0.000 1.282 346 I CB 1.322 39.334 38.000 0.020 0.000 1.409 346 I HN 0.094 nan 8.210 nan 0.000 0.484 347 T N 0.781 115.361 114.554 0.043 0.000 3.023 347 T HA 0.187 4.537 4.350 -0.001 0.000 0.249 347 T C 0.408 174.956 174.700 -0.252 0.000 1.050 347 T CA 0.328 62.398 62.100 -0.049 0.000 1.088 347 T CB 0.032 68.942 68.868 0.070 0.000 0.946 347 T HN 0.509 nan 8.240 nan 0.000 0.480 348 H N -0.438 118.618 119.070 -0.024 0.000 2.930 348 H HA 0.728 5.283 4.556 -0.001 0.000 0.371 348 H C -1.521 173.786 175.328 -0.036 0.000 1.169 348 H CA -0.852 55.178 56.048 -0.031 0.000 1.157 348 H CB 2.287 32.025 29.762 -0.040 0.000 1.789 348 H HN 0.043 nan 8.280 nan 0.000 0.547 349 V N 3.787 123.751 119.914 0.082 0.000 2.482 349 V HA 0.402 4.521 4.120 -0.001 0.000 0.295 349 V C -0.626 175.476 176.094 0.013 0.000 1.026 349 V CA -0.549 61.767 62.300 0.028 0.000 0.856 349 V CB 1.221 33.051 31.823 0.011 0.000 1.001 349 V HN 0.492 nan 8.190 nan 0.000 0.424 350 L N 6.339 127.551 121.223 -0.018 0.000 2.333 350 L HA 0.687 5.026 4.340 -0.001 0.000 0.263 350 L C -2.465 174.363 176.870 -0.071 0.000 1.014 350 L CA -2.023 52.792 54.840 -0.042 0.000 0.820 350 L CB 3.286 45.306 42.059 -0.066 0.000 1.352 350 L HN 0.375 nan 8.230 nan 0.000 0.421 351 P HA 0.034 nan 4.420 nan 0.000 0.277 351 P C 0.573 177.801 177.300 -0.120 0.000 1.240 351 P CA -0.397 62.659 63.100 -0.074 0.000 0.798 351 P CB 0.853 32.530 31.700 -0.038 0.000 0.979 352 F N 2.442 122.166 119.950 -0.376 0.000 2.176 352 F HA -0.258 4.268 4.527 -0.001 0.000 0.301 352 F C 1.639 177.260 175.800 -0.299 0.000 1.071 352 F CA 2.018 59.717 58.000 -0.503 0.000 1.289 352 F CB -0.680 37.866 39.000 -0.757 0.000 1.028 352 F HN 0.274 nan 8.300 nan 0.000 0.494 353 E N 0.221 120.256 120.200 -0.274 0.000 2.265 353 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 353 E C 1.316 177.745 176.600 -0.286 0.000 0.996 353 E CA 1.168 57.387 56.400 -0.300 0.000 0.832 353 E CB -0.296 29.333 29.700 -0.117 0.000 0.756 353 E HN 0.387 nan 8.360 nan 0.000 0.491 354 K N 0.359 120.614 120.400 -0.241 0.000 2.675 354 K HA 0.206 4.526 4.320 -0.001 0.000 0.213 354 K C 1.270 177.747 176.600 -0.205 0.000 1.074 354 K CA -0.161 56.017 56.287 -0.182 0.000 1.172 354 K CB 0.105 32.535 32.500 -0.116 0.000 0.927 354 K HN 0.153 nan 8.250 nan 0.000 0.471 355 I N 1.175 121.548 120.570 -0.329 0.000 2.151 355 I HA -0.398 3.771 4.170 -0.001 0.000 0.243 355 I C 1.536 177.630 176.117 -0.039 0.000 1.080 355 I CA 1.573 62.683 61.300 -0.318 0.000 1.339 355 I CB 0.116 37.728 38.000 -0.646 0.000 1.039 355 I HN 0.358 nan 8.210 nan 0.000 0.409 356 N N 0.674 119.358 118.700 -0.028 0.000 2.166 356 N HA -0.219 4.520 4.740 -0.001 0.000 0.186 356 N C 1.707 177.263 175.510 0.076 0.000 1.019 356 N CA 1.545 54.648 53.050 0.089 0.000 0.856 356 N CB -0.270 38.235 38.487 0.031 0.000 0.993 356 N HN 0.464 nan 8.380 nan 0.000 0.426 357 E N 0.243 120.441 120.200 -0.004 0.000 2.150 357 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 357 E C 2.051 178.623 176.600 -0.046 0.000 0.985 357 E CA 0.927 57.311 56.400 -0.026 0.000 0.814 357 E CB -0.579 29.090 29.700 -0.052 0.000 0.752 357 E HN 0.392 nan 8.360 nan 0.000 0.466 358 G N -0.136 108.629 108.800 -0.058 0.000 2.421 358 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 358 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 358 G C 1.202 176.022 174.900 -0.133 0.000 1.171 358 G CA 0.481 45.498 45.100 -0.139 0.000 0.775 358 G HN 0.193 nan 8.290 nan 0.000 0.543 359 F N 1.268 121.170 119.950 -0.080 0.000 2.293 359 F HA 0.040 4.566 4.527 -0.001 0.000 0.300 359 F C 2.332 178.117 175.800 -0.024 0.000 1.086 359 F CA 1.138 59.131 58.000 -0.012 0.000 1.375 359 F CB 0.066 39.125 39.000 0.098 0.000 1.045 359 F HN 0.068 nan 8.300 nan 0.000 0.516 360 D N -0.004 120.459 120.400 0.106 0.000 2.149 360 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 360 D C 2.488 178.772 176.300 -0.027 0.000 0.972 360 D CA 0.896 54.918 54.000 0.037 0.000 0.835 360 D CB -0.373 40.435 40.800 0.015 0.000 0.966 360 D HN 0.218 nan 8.370 nan 0.000 0.476 361 L N 0.243 121.408 121.223 -0.097 0.000 2.042 361 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 361 L C 2.402 179.197 176.870 -0.126 0.000 1.076 361 L CA 0.547 55.284 54.840 -0.172 0.000 0.749 361 L CB -0.300 41.536 42.059 -0.372 0.000 0.893 361 L HN 0.095 nan 8.230 nan 0.000 0.432 362 L N -0.001 121.151 121.223 -0.119 0.000 2.027 362 L HA -0.179 4.161 4.340 -0.001 0.000 0.206 362 L C 2.694 179.550 176.870 -0.025 0.000 1.074 362 L CA 1.682 56.469 54.840 -0.088 0.000 0.745 362 L CB -0.387 41.589 42.059 -0.138 0.000 0.898 362 L HN 0.052 nan 8.230 nan 0.000 0.433 363 R N -0.997 119.508 120.500 0.009 0.000 2.120 363 R HA -0.062 4.277 4.340 -0.001 0.000 0.234 363 R C 2.072 178.383 176.300 0.017 0.000 1.123 363 R CA 1.343 57.463 56.100 0.033 0.000 0.975 363 R CB -0.415 29.920 30.300 0.059 0.000 0.866 363 R HN 0.362 nan 8.270 nan 0.000 0.446 364 S N -0.649 115.051 115.700 -0.000 0.000 2.522 364 S HA 0.077 4.546 4.470 -0.001 0.000 0.227 364 S C 1.336 175.933 174.600 -0.005 0.000 0.986 364 S CA 0.732 58.930 58.200 -0.004 0.000 0.929 364 S CB 0.607 63.798 63.200 -0.014 0.000 0.769 364 S HN 0.663 nan 8.310 nan 0.000 0.529 365 G N 1.359 110.155 108.800 -0.006 0.000 2.148 365 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 365 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 365 G C 0.554 175.454 174.900 0.001 0.000 0.981 365 G CA 0.616 45.715 45.100 -0.001 0.000 0.670 365 G HN 0.514 nan 8.290 nan 0.000 0.528 366 E N 0.031 120.228 120.200 -0.006 0.000 2.216 366 E HA 0.190 4.539 4.350 -0.001 0.000 0.192 366 E C 1.745 178.395 176.600 0.084 0.000 0.988 366 E CA 0.975 57.388 56.400 0.022 0.000 0.834 366 E CB 0.104 29.802 29.700 -0.003 0.000 0.772 366 E HN 0.740 nan 8.360 nan 0.000 0.479 367 S N -1.564 114.147 115.700 0.018 0.000 2.689 367 S HA 0.452 4.921 4.470 -0.001 0.000 0.306 367 S C 0.570 175.204 174.600 0.057 0.000 1.104 367 S CA -0.899 57.357 58.200 0.094 0.000 0.973 367 S CB 1.482 64.622 63.200 -0.101 0.000 1.121 367 S HN 0.025 nan 8.310 nan 0.000 0.523 368 I N -0.186 120.435 120.570 0.085 0.000 4.518 368 I HA 0.360 4.529 4.170 -0.001 0.000 0.231 368 I C 0.519 176.655 176.117 0.031 0.000 1.003 368 I CA -0.419 60.913 61.300 0.054 0.000 1.610 368 I CB 0.097 38.136 38.000 0.065 0.000 1.481 368 I HN 0.359 nan 8.210 nan 0.000 0.462 369 R N 1.439 121.966 120.500 0.045 0.000 2.387 369 R HA 0.447 4.786 4.340 -0.001 0.000 0.314 369 R C -1.192 175.123 176.300 0.025 0.000 0.958 369 R CA -0.321 55.789 56.100 0.016 0.000 0.846 369 R CB 1.430 31.744 30.300 0.024 0.000 1.147 369 R HN 0.173 nan 8.270 nan 0.000 0.447 370 T N 4.315 118.851 114.554 -0.031 0.000 2.794 370 T HA 0.472 4.821 4.350 -0.001 0.000 0.280 370 T C 0.304 174.979 174.700 -0.042 0.000 0.987 370 T CA -0.471 61.613 62.100 -0.026 0.000 0.993 370 T CB 0.939 69.735 68.868 -0.119 0.000 0.939 370 T HN 0.194 nan 8.240 nan 0.000 0.449 371 I N 4.239 124.801 120.570 -0.012 0.000 2.336 371 I HA 0.373 4.543 4.170 -0.001 0.000 0.292 371 I C -0.021 176.075 176.117 -0.035 0.000 0.991 371 I CA -0.806 60.487 61.300 -0.012 0.000 1.227 371 I CB 1.204 39.208 38.000 0.006 0.000 1.366 371 I HN 0.474 nan 8.210 nan 0.000 0.466 372 L N 5.956 127.145 121.223 -0.056 0.000 2.289 372 L HA 0.439 4.778 4.340 -0.001 0.000 0.285 372 L C 0.467 177.246 176.870 -0.150 0.000 1.049 372 L CA -0.510 54.253 54.840 -0.128 0.000 0.804 372 L CB 1.631 43.577 42.059 -0.189 0.000 1.195 372 L HN 0.647 nan 8.230 nan 0.000 0.428 373 T N -0.946 113.520 114.554 -0.148 0.000 2.859 373 T HA 0.627 4.976 4.350 -0.001 0.000 0.281 373 T C -0.255 174.342 174.700 -0.172 0.000 1.005 373 T CA -0.583 61.468 62.100 -0.081 0.000 1.025 373 T CB 1.248 70.113 68.868 -0.005 0.000 0.977 373 T HN 0.097 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.940 119.950 -0.017 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 374 F CB 0.000 38.885 39.000 -0.191 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574