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 3ikt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVPEAAISR LITYLRILEE LEAQGVHRTS SEQLGELAQV TAFQVRKDLS DATA SEQUENCE YFGSYGTRGV GYTVPVLKRE LRHILGLNRK WGLCIVGMGR LGSALADYPG DATA SEQUENCE FGESFELRGF FDVDPEKVGR PVRGGVIEHV DLLPQRVPGR IEIALLTVPR DATA SEQUENCE EAAQKAADLL VAAGIKGILN FAPVVLEVPK EVAVENVDFL AGLTRLSFAI DATA SEQUENCE LNPKWR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 2.862 123.249 120.400 -0.023 0.000 2.265 2 K HA 0.576 4.899 4.320 0.004 0.000 0.267 2 K C -0.681 175.745 176.600 -0.289 0.000 0.994 2 K CA -0.471 55.748 56.287 -0.114 0.000 0.860 2 K CB 2.706 35.169 32.500 -0.061 0.000 1.099 2 K HN 0.077 nan 8.250 nan 0.000 0.448 3 V N 5.376 125.047 119.914 -0.405 0.000 2.408 3 V HA 0.141 4.263 4.120 0.004 0.000 0.267 3 V C -1.383 174.486 176.094 -0.374 0.000 1.047 3 V CA -1.568 60.345 62.300 -0.645 0.000 0.937 3 V CB 0.077 31.609 31.823 -0.485 0.000 0.999 3 V HN 0.734 nan 8.190 nan 0.000 0.472 4 P HA 0.146 nan 4.420 nan 0.000 0.271 4 P C 0.700 177.933 177.300 -0.112 0.000 1.218 4 P CA -0.362 62.637 63.100 -0.168 0.000 0.780 4 P CB 0.989 32.626 31.700 -0.105 0.000 0.901 5 E N 1.470 121.631 120.200 -0.065 0.000 2.338 5 E HA -0.125 4.228 4.350 0.004 0.000 0.197 5 E C 1.506 178.088 176.600 -0.030 0.000 1.007 5 E CA 0.894 57.270 56.400 -0.041 0.000 0.849 5 E CB -0.445 29.233 29.700 -0.038 0.000 0.774 5 E HN 0.449 nan 8.360 nan 0.000 0.506 6 A N 1.602 124.408 122.820 -0.023 0.000 2.015 6 A HA 0.090 4.412 4.320 0.004 0.000 0.219 6 A C 2.425 180.009 177.584 0.001 0.000 1.163 6 A CA 1.339 53.370 52.037 -0.010 0.000 0.646 6 A CB -0.463 18.541 19.000 0.006 0.000 0.806 6 A HN 0.415 nan 8.150 nan 0.000 0.448 7 A N 0.044 122.877 122.820 0.021 0.000 1.929 7 A HA 0.031 4.353 4.320 0.004 0.000 0.216 7 A C 1.934 179.545 177.584 0.046 0.000 1.176 7 A CA 1.303 53.390 52.037 0.084 0.000 0.628 7 A CB -0.384 18.703 19.000 0.145 0.000 0.816 7 A HN 0.384 nan 8.150 nan 0.000 0.444 8 I N 0.371 120.957 120.570 0.027 0.000 2.226 8 I HA -0.173 3.999 4.170 0.004 0.000 0.245 8 I C 2.517 178.592 176.117 -0.069 0.000 1.100 8 I CA 1.654 62.954 61.300 -0.000 0.000 1.374 8 I CB -1.589 36.413 38.000 0.003 0.000 1.057 8 I HN 0.209 nan 8.210 nan 0.000 0.413 9 S N 0.568 116.223 115.700 -0.075 0.000 2.368 9 S HA -0.138 4.334 4.470 0.004 0.000 0.225 9 S C 2.070 176.562 174.600 -0.180 0.000 1.030 9 S CA 1.118 59.257 58.200 -0.102 0.000 0.999 9 S CB -0.191 62.964 63.200 -0.076 0.000 0.844 9 S HN 0.418 nan 8.310 nan 0.000 0.459 10 R N 0.645 121.006 120.500 -0.232 0.000 2.115 10 R HA 0.076 4.419 4.340 0.004 0.000 0.230 10 R C 2.188 177.923 176.300 -0.942 0.000 1.111 10 R CA 0.823 56.617 56.100 -0.510 0.000 0.976 10 R CB -0.456 29.613 30.300 -0.384 0.000 0.870 10 R HN 0.364 nan 8.270 nan 0.000 0.445 11 L N 0.492 121.402 121.223 -0.522 0.000 2.046 11 L HA -0.189 4.153 4.340 0.004 0.000 0.208 11 L C 2.349 179.072 176.870 -0.244 0.000 1.077 11 L CA 1.293 55.926 54.840 -0.344 0.000 0.747 11 L CB -0.406 41.589 42.059 -0.107 0.000 0.896 11 L HN 0.197 nan 8.230 nan 0.000 0.432 12 I N -0.537 119.915 120.570 -0.196 0.000 2.264 12 I HA -0.293 3.880 4.170 0.004 0.000 0.248 12 I C 2.466 178.521 176.117 -0.102 0.000 1.111 12 I CA 1.517 62.752 61.300 -0.109 0.000 1.382 12 I CB -0.431 37.520 38.000 -0.082 0.000 1.060 12 I HN 0.255 nan 8.210 nan 0.000 0.418 13 T N -0.209 114.236 114.554 -0.180 0.000 2.777 13 T HA -0.147 4.205 4.350 0.004 0.000 0.266 13 T C 1.745 176.449 174.700 0.007 0.000 1.040 13 T CA 1.225 63.262 62.100 -0.105 0.000 1.141 13 T CB -0.253 68.534 68.868 -0.134 0.000 0.868 13 T HN 0.186 nan 8.240 nan 0.000 0.444 14 Y N 1.154 121.444 120.300 -0.017 0.000 2.181 14 Y HA 0.027 4.578 4.550 0.002 0.000 0.288 14 Y C 2.209 178.084 175.900 -0.042 0.000 1.146 14 Y CA -0.326 57.753 58.100 -0.035 0.000 1.164 14 Y CB -1.307 37.121 38.460 -0.053 0.000 0.982 14 Y HN 0.120 nan 8.280 nan 0.000 0.515 15 L N 0.652 121.934 121.223 0.099 0.000 2.083 15 L HA -0.172 4.170 4.340 0.004 0.000 0.209 15 L C 2.254 179.145 176.870 0.035 0.000 1.083 15 L CA 1.634 56.498 54.840 0.040 0.000 0.752 15 L CB -0.557 41.507 42.059 0.008 0.000 0.899 15 L HN 0.024 nan 8.230 nan 0.000 0.433 16 R N -0.649 119.872 120.500 0.035 0.000 2.096 16 R HA -0.076 4.266 4.340 0.004 0.000 0.235 16 R C 2.287 178.609 176.300 0.036 0.000 1.127 16 R CA 1.809 57.928 56.100 0.032 0.000 0.968 16 R CB -0.413 29.903 30.300 0.026 0.000 0.861 16 R HN 0.404 nan 8.270 nan 0.000 0.440 17 I N 0.579 121.180 120.570 0.052 0.000 2.315 17 I HA -0.268 3.905 4.170 0.004 0.000 0.248 17 I C 2.012 178.146 176.117 0.029 0.000 1.117 17 I CA 1.161 62.488 61.300 0.046 0.000 1.404 17 I CB -0.128 37.912 38.000 0.067 0.000 1.071 17 I HN 0.143 nan 8.210 nan 0.000 0.419 18 L N 0.070 121.308 121.223 0.026 0.000 2.056 18 L HA -0.176 4.167 4.340 0.004 0.000 0.207 18 L C 2.615 179.491 176.870 0.010 0.000 1.078 18 L CA 1.128 55.972 54.840 0.007 0.000 0.749 18 L CB -0.558 41.498 42.059 -0.005 0.000 0.901 18 L HN 0.218 nan 8.230 nan 0.000 0.433 19 E N -0.110 120.099 120.200 0.016 0.000 2.110 19 E HA -0.251 4.101 4.350 0.004 0.000 0.193 19 E C 2.010 178.621 176.600 0.019 0.000 0.988 19 E CA 1.103 57.513 56.400 0.017 0.000 0.804 19 E CB 0.006 29.718 29.700 0.020 0.000 0.745 19 E HN 0.371 nan 8.360 nan 0.000 0.458 20 E N 1.053 121.265 120.200 0.020 0.000 2.072 20 E HA -0.070 4.282 4.350 0.004 0.000 0.190 20 E C 2.200 178.812 176.600 0.020 0.000 0.982 20 E CA 0.634 57.046 56.400 0.020 0.000 0.803 20 E CB -0.319 29.394 29.700 0.022 0.000 0.755 20 E HN 0.174 nan 8.360 nan 0.000 0.453 21 L N 0.436 121.670 121.223 0.018 0.000 2.046 21 L HA -0.153 4.190 4.340 0.004 0.000 0.208 21 L C 2.659 179.543 176.870 0.024 0.000 1.077 21 L CA 1.763 56.614 54.840 0.019 0.000 0.747 21 L CB -0.437 41.630 42.059 0.013 0.000 0.896 21 L HN 0.282 nan 8.230 nan 0.000 0.432 22 E N 0.333 120.546 120.200 0.023 0.000 2.077 22 E HA -0.236 4.116 4.350 0.004 0.000 0.193 22 E C 2.205 178.823 176.600 0.031 0.000 0.989 22 E CA 1.129 57.547 56.400 0.031 0.000 0.800 22 E CB -0.002 29.714 29.700 0.026 0.000 0.746 22 E HN 0.454 nan 8.360 nan 0.000 0.452 23 A N 0.605 123.440 122.820 0.024 0.000 2.019 23 A HA -0.189 4.133 4.320 0.004 0.000 0.219 23 A C 1.839 179.436 177.584 0.022 0.000 1.164 23 A CA 1.304 53.353 52.037 0.022 0.000 0.644 23 A CB -0.293 18.718 19.000 0.018 0.000 0.805 23 A HN 0.338 nan 8.150 nan 0.000 0.449 24 Q N -1.562 118.252 119.800 0.023 0.000 2.320 24 Q HA 0.293 4.635 4.340 0.004 0.000 0.201 24 Q C 1.031 177.048 176.000 0.027 0.000 0.910 24 Q CA 0.281 56.098 55.803 0.023 0.000 0.946 24 Q CB 0.198 28.948 28.738 0.021 0.000 1.062 24 Q HN 0.827 nan 8.270 nan 0.000 0.503 25 G N 0.677 109.497 108.800 0.034 0.000 2.162 25 G HA2 -0.257 3.705 3.960 0.004 0.000 0.260 25 G HA3 -0.257 3.705 3.960 0.004 0.000 0.260 25 G C 0.176 175.112 174.900 0.061 0.000 0.976 25 G CA 0.041 45.167 45.100 0.043 0.000 0.655 25 G HN 0.244 nan 8.290 nan 0.000 0.533 26 V N 0.675 120.624 119.914 0.057 0.000 2.470 26 V HA 0.384 4.506 4.120 0.004 0.000 0.276 26 V C 1.389 177.541 176.094 0.097 0.000 1.040 26 V CA 0.655 62.995 62.300 0.067 0.000 1.008 26 V CB 1.273 33.120 31.823 0.040 0.000 0.990 26 V HN 0.464 nan 8.190 nan 0.000 0.477 27 H N 4.505 123.586 119.070 0.019 0.000 2.547 27 H HA 0.278 4.835 4.556 0.001 0.000 0.272 27 H C 1.039 176.386 175.328 0.031 0.000 0.971 27 H CA 0.659 56.720 56.048 0.022 0.000 1.245 27 H CB 0.374 30.146 29.762 0.018 0.000 1.440 27 H HN 0.609 nan 8.280 nan 0.000 0.540 28 R N -0.015 120.500 120.500 0.025 0.000 2.686 28 R HA 0.429 4.772 4.340 0.004 0.000 0.283 28 R C -1.210 175.103 176.300 0.022 0.000 0.978 28 R CA -0.431 55.666 56.100 -0.005 0.000 0.897 28 R CB 2.026 32.352 30.300 0.043 0.000 1.192 28 R HN 0.174 nan 8.270 nan 0.000 0.457 29 T N 0.423 115.002 114.554 0.041 0.000 2.669 29 T HA 0.635 4.988 4.350 0.004 0.000 0.283 29 T C -1.321 173.443 174.700 0.107 0.000 1.019 29 T CA -0.241 61.892 62.100 0.055 0.000 1.039 29 T CB 1.295 70.182 68.868 0.031 0.000 1.374 29 T HN 0.787 nan 8.240 nan 0.000 0.523 30 S N -0.540 115.222 115.700 0.103 0.000 2.638 30 S HA 0.457 4.929 4.470 0.004 0.000 0.274 30 S C 1.190 175.864 174.600 0.122 0.000 1.157 30 S CA 0.191 58.479 58.200 0.147 0.000 0.826 30 S CB 1.062 64.292 63.200 0.050 0.000 1.139 30 S HN 1.044 nan 8.310 nan 0.000 0.474 31 S N -0.038 115.761 115.700 0.165 0.000 2.399 31 S HA -0.165 4.307 4.470 0.004 0.000 0.231 31 S C 1.485 176.058 174.600 -0.045 0.000 1.022 31 S CA 1.289 59.516 58.200 0.045 0.000 0.983 31 S CB -0.790 62.470 63.200 0.100 0.000 0.803 31 S HN 0.839 nan 8.310 nan 0.000 0.480 32 E N 1.210 121.390 120.200 -0.034 0.000 2.047 32 E HA -0.248 4.104 4.350 0.004 0.000 0.191 32 E C 2.372 178.945 176.600 -0.045 0.000 0.987 32 E CA 1.186 57.551 56.400 -0.058 0.000 0.799 32 E CB -0.328 29.338 29.700 -0.057 0.000 0.752 32 E HN 0.781 nan 8.360 nan 0.000 0.449 33 Q N 0.377 120.161 119.800 -0.028 0.000 2.079 33 Q HA -0.150 4.192 4.340 0.004 0.000 0.200 33 Q C 2.410 178.389 176.000 -0.035 0.000 0.974 33 Q CA 1.244 57.034 55.803 -0.022 0.000 0.840 33 Q CB -0.061 28.673 28.738 -0.007 0.000 0.898 33 Q HN 0.374 nan 8.270 nan 0.000 0.430 34 L N 0.006 121.188 121.223 -0.069 0.000 2.042 34 L HA -0.154 4.188 4.340 0.004 0.000 0.210 34 L C 2.470 179.284 176.870 -0.095 0.000 1.076 34 L CA 1.249 56.017 54.840 -0.119 0.000 0.749 34 L CB -0.838 41.056 42.059 -0.273 0.000 0.893 34 L HN 0.450 nan 8.230 nan 0.000 0.432 35 G N -0.414 108.327 108.800 -0.098 0.000 2.421 35 G HA2 -0.329 3.633 3.960 0.004 0.000 0.216 35 G HA3 -0.329 3.633 3.960 0.004 0.000 0.216 35 G C 1.432 176.334 174.900 0.003 0.000 1.171 35 G CA 0.934 46.011 45.100 -0.039 0.000 0.775 35 G HN 0.348 nan 8.290 nan 0.000 0.543 36 E N 0.573 120.766 120.200 -0.012 0.000 2.085 36 E HA -0.077 4.275 4.350 0.004 0.000 0.194 36 E C 2.435 179.043 176.600 0.014 0.000 0.994 36 E CA 0.929 57.328 56.400 -0.001 0.000 0.801 36 E CB -0.499 29.196 29.700 -0.010 0.000 0.743 36 E HN 0.445 nan 8.360 nan 0.000 0.453 37 L N -0.522 120.712 121.223 0.017 0.000 2.217 37 L HA 0.043 4.386 4.340 0.004 0.000 0.211 37 L C 2.126 179.029 176.870 0.054 0.000 1.107 37 L CA 0.915 55.773 54.840 0.030 0.000 0.783 37 L CB -0.230 41.845 42.059 0.027 0.000 0.919 37 L HN 0.198 nan 8.230 nan 0.000 0.442 38 A N -1.466 121.405 122.820 0.084 0.000 2.308 38 A HA 0.039 4.361 4.320 0.004 0.000 0.217 38 A C 0.981 178.621 177.584 0.093 0.000 1.216 38 A CA -0.151 51.962 52.037 0.127 0.000 0.864 38 A CB -0.011 19.160 19.000 0.284 0.000 0.902 38 A HN 0.452 nan 8.150 nan 0.000 0.499 39 Q N -1.048 118.791 119.800 0.064 0.000 2.463 39 Q HA -0.152 4.190 4.340 0.004 0.000 0.299 39 Q C -0.289 175.746 176.000 0.058 0.000 1.353 39 Q CA 0.610 56.441 55.803 0.046 0.000 0.828 39 Q CB -2.161 26.597 28.738 0.033 0.000 1.157 39 Q HN 1.153 nan 8.270 nan 0.000 0.436 40 V N -4.514 115.445 119.914 0.076 0.000 3.181 40 V HA 0.835 4.957 4.120 0.004 0.000 0.308 40 V C 0.416 176.547 176.094 0.063 0.000 1.214 40 V CA -0.374 61.980 62.300 0.090 0.000 1.053 40 V CB 2.027 33.944 31.823 0.156 0.000 1.069 40 V HN 0.277 nan 8.190 nan 0.000 0.441 41 T N -0.640 113.957 114.554 0.072 0.000 2.868 41 T HA 0.613 4.966 4.350 0.004 0.000 0.292 41 T C 1.332 176.034 174.700 0.004 0.000 1.028 41 T CA 0.232 62.351 62.100 0.032 0.000 1.059 41 T CB 1.273 70.198 68.868 0.095 0.000 0.991 41 T HN 1.750 nan 8.240 nan 0.000 0.531 42 A N 1.106 123.865 122.820 -0.102 0.000 1.933 42 A HA 0.075 4.397 4.320 0.004 0.000 0.218 42 A C 1.894 179.463 177.584 -0.025 0.000 1.175 42 A CA 1.012 52.979 52.037 -0.117 0.000 0.628 42 A CB -1.121 17.755 19.000 -0.206 0.000 0.814 42 A HN 0.783 nan 8.150 nan 0.000 0.444 43 F N -0.164 119.791 119.950 0.009 0.000 2.065 43 F HA -0.223 4.306 4.527 0.004 0.000 0.298 43 F C 2.595 178.405 175.800 0.018 0.000 1.112 43 F CA 1.838 59.844 58.000 0.010 0.000 1.212 43 F CB -1.054 37.953 39.000 0.011 0.000 0.975 43 F HN 0.303 nan 8.300 nan 0.000 0.476 44 Q N 0.540 120.490 119.800 0.249 0.000 2.084 44 Q HA -0.134 4.208 4.340 0.004 0.000 0.202 44 Q C 2.166 178.272 176.000 0.176 0.000 0.978 44 Q CA 1.789 57.709 55.803 0.195 0.000 0.844 44 Q CB -0.619 28.237 28.738 0.196 0.000 0.898 44 Q HN 0.247 nan 8.270 nan 0.000 0.426 45 V N 0.799 120.760 119.914 0.079 0.000 2.255 45 V HA -0.307 3.816 4.120 0.004 0.000 0.247 45 V C 2.346 178.429 176.094 -0.017 0.000 1.051 45 V CA 2.389 64.624 62.300 -0.108 0.000 1.018 45 V CB -0.581 31.022 31.823 -0.366 0.000 0.641 45 V HN 0.396 nan 8.190 nan 0.000 0.445 46 R N 0.105 120.629 120.500 0.040 0.000 2.096 46 R HA -0.203 4.139 4.340 0.004 0.000 0.235 46 R C 2.356 178.684 176.300 0.046 0.000 1.127 46 R CA 1.550 57.704 56.100 0.091 0.000 0.968 46 R CB -0.381 29.996 30.300 0.129 0.000 0.861 46 R HN 0.358 nan 8.270 nan 0.000 0.440 47 K N 1.336 121.748 120.400 0.021 0.000 2.057 47 K HA -0.124 4.198 4.320 0.004 0.000 0.206 47 K C 1.452 177.903 176.600 -0.249 0.000 1.050 47 K CA 1.693 57.895 56.287 -0.143 0.000 0.935 47 K CB -0.248 32.198 32.500 -0.091 0.000 0.715 47 K HN -0.010 nan 8.250 nan 0.000 0.439 48 D N 0.457 120.916 120.400 0.099 0.000 2.104 48 D HA -0.163 4.479 4.640 0.004 0.000 0.194 48 D C 1.948 178.514 176.300 0.443 0.000 0.994 48 D CA 1.415 55.656 54.000 0.401 0.000 0.830 48 D CB -0.159 40.958 40.800 0.527 0.000 0.959 48 D HN 0.222 nan 8.370 nan 0.000 0.452 49 L N 1.071 122.482 121.223 0.312 0.000 2.093 49 L HA -0.150 4.192 4.340 0.004 0.000 0.208 49 L C 2.584 179.641 176.870 0.311 0.000 1.085 49 L CA 1.263 56.331 54.840 0.380 0.000 0.755 49 L CB -0.631 41.585 42.059 0.262 0.000 0.904 49 L HN 0.054 nan 8.230 nan 0.000 0.435 50 S N -0.936 114.809 115.700 0.075 0.000 2.419 50 S HA -0.237 4.235 4.470 0.004 0.000 0.235 50 S C 1.878 176.441 174.600 -0.062 0.000 1.019 50 S CA 0.949 59.120 58.200 -0.047 0.000 0.982 50 S CB -0.905 62.209 63.200 -0.144 0.000 0.789 50 S HN 0.451 nan 8.310 nan 0.000 0.490 51 Y N 0.414 120.722 120.300 0.014 0.000 2.384 51 Y HA -0.051 4.501 4.550 0.003 0.000 0.289 51 Y C 1.578 177.182 175.900 -0.493 0.000 1.152 51 Y CA 1.195 59.132 58.100 -0.272 0.000 1.258 51 Y CB -0.261 37.938 38.460 -0.435 0.000 0.979 51 Y HN 0.332 nan 8.280 nan 0.000 0.549 52 F N -1.898 118.206 119.950 0.258 0.000 2.711 52 F HA 0.459 4.990 4.527 0.007 0.000 0.296 52 F C 1.127 177.002 175.800 0.125 0.000 1.096 52 F CA 0.508 58.656 58.000 0.246 0.000 1.280 52 F CB 0.632 39.850 39.000 0.363 0.000 1.060 52 F HN -0.149 nan 8.300 nan 0.000 0.608 53 G N -0.656 108.174 108.800 0.049 0.000 2.320 53 G HA2 0.361 4.323 3.960 0.004 0.000 0.296 53 G HA3 0.361 4.323 3.960 0.004 0.000 0.296 53 G C -1.508 172.971 174.900 -0.702 0.000 1.306 53 G CA -0.803 44.027 45.100 -0.449 0.000 0.836 53 G HN -0.224 nan 8.290 nan 0.000 0.517 54 S N 0.363 115.669 115.700 -0.657 0.000 2.528 54 S HA 0.424 4.896 4.470 0.004 0.000 0.303 54 S C -0.429 173.970 174.600 -0.335 0.000 1.123 54 S CA -0.411 57.572 58.200 -0.361 0.000 1.138 54 S CB 0.193 63.291 63.200 -0.169 0.000 0.984 54 S HN 0.485 nan 8.310 nan 0.000 0.474 55 Y N 0.889 121.295 120.300 0.177 0.000 2.467 55 Y HA 0.341 4.895 4.550 0.007 0.000 0.250 55 Y C 1.630 177.647 175.900 0.196 0.000 1.155 55 Y CA -0.726 57.484 58.100 0.183 0.000 1.249 55 Y CB 0.429 39.011 38.460 0.204 0.000 1.146 55 Y HN 0.645 nan 8.280 nan 0.000 0.524 56 G N -0.018 108.873 108.800 0.152 0.000 2.557 56 G HA2 0.461 4.423 3.960 0.004 0.000 0.302 56 G HA3 0.461 4.423 3.960 0.004 0.000 0.302 56 G C -0.782 173.990 174.900 -0.213 0.000 1.311 56 G CA -0.443 44.461 45.100 -0.328 0.000 1.030 56 G HN -0.046 nan 8.290 nan 0.000 0.509 57 T N 1.052 115.437 114.554 -0.282 0.000 2.833 57 T HA 0.366 4.718 4.350 0.004 0.000 0.297 57 T C 0.210 174.807 174.700 -0.173 0.000 1.015 57 T CA -0.432 61.575 62.100 -0.156 0.000 0.963 57 T CB 0.844 69.653 68.868 -0.099 0.000 0.955 57 T HN 0.457 nan 8.240 nan 0.000 0.449 58 R N 1.408 121.832 120.500 -0.127 0.000 2.583 58 R HA 0.302 4.645 4.340 0.004 0.000 0.274 58 R C 1.558 177.808 176.300 -0.084 0.000 0.998 58 R CA 1.101 57.139 56.100 -0.104 0.000 1.081 58 R CB -0.033 30.225 30.300 -0.070 0.000 0.940 58 R HN 1.024 nan 8.270 nan 0.000 0.413 59 G N 0.962 109.715 108.800 -0.078 0.000 2.196 59 G HA2 -0.307 3.655 3.960 0.004 0.000 0.268 59 G HA3 -0.307 3.655 3.960 0.004 0.000 0.268 59 G C 0.513 175.377 174.900 -0.059 0.000 0.975 59 G CA 0.568 45.633 45.100 -0.057 0.000 0.648 59 G HN 0.457 nan 8.290 nan 0.000 0.538 60 V N -1.382 118.482 119.914 -0.084 0.000 3.054 60 V HA 0.737 4.860 4.120 0.004 0.000 0.227 60 V C 1.682 177.721 176.094 -0.092 0.000 1.252 60 V CA 1.613 63.870 62.300 -0.072 0.000 1.279 60 V CB 0.129 31.915 31.823 -0.062 0.000 1.118 60 V HN 1.966 nan 8.190 nan 0.000 0.504 61 G N -0.715 107.979 108.800 -0.177 0.000 2.247 61 G HA2 0.070 4.032 3.960 0.004 0.000 0.229 61 G HA3 0.070 4.032 3.960 0.004 0.000 0.229 61 G C -1.872 172.812 174.900 -0.360 0.000 1.345 61 G CA -0.514 44.455 45.100 -0.217 0.000 1.100 61 G HN 0.124 nan 8.290 nan 0.000 0.473 62 Y N 0.450 120.735 120.300 -0.025 0.000 2.409 62 Y HA 0.631 5.183 4.550 0.004 0.000 0.343 62 Y C 0.662 176.521 175.900 -0.068 0.000 0.973 62 Y CA -0.498 57.586 58.100 -0.027 0.000 1.064 62 Y CB 2.404 40.853 38.460 -0.018 0.000 1.207 62 Y HN 0.449 nan 8.280 nan 0.000 0.452 63 T N 2.964 117.553 114.554 0.058 0.000 2.761 63 T HA 0.102 4.454 4.350 0.004 0.000 0.296 63 T C 1.341 175.971 174.700 -0.117 0.000 0.934 63 T CA -0.319 61.703 62.100 -0.129 0.000 1.091 63 T CB 0.922 69.706 68.868 -0.140 0.000 0.896 63 T HN 0.569 nan 8.240 nan 0.000 0.515 64 V N 6.588 126.389 119.914 -0.189 0.000 2.252 64 V HA -0.153 3.970 4.120 0.004 0.000 0.249 64 V C -0.492 175.551 176.094 -0.084 0.000 1.056 64 V CA 1.793 64.029 62.300 -0.106 0.000 1.022 64 V CB -1.316 30.457 31.823 -0.084 0.000 0.641 64 V HN 0.706 nan 8.190 nan 0.000 0.445 65 P HA -0.086 nan 4.420 nan 0.000 0.217 65 P C 1.855 179.136 177.300 -0.031 0.000 1.150 65 P CA 1.158 64.237 63.100 -0.034 0.000 0.832 65 P CB -0.043 31.664 31.700 0.013 0.000 0.787 66 V N -0.527 119.365 119.914 -0.038 0.000 2.283 66 V HA -0.184 3.938 4.120 0.004 0.000 0.243 66 V C 2.345 178.416 176.094 -0.039 0.000 1.039 66 V CA 1.436 63.727 62.300 -0.015 0.000 1.016 66 V CB -1.244 30.593 31.823 0.023 0.000 0.650 66 V HN 0.039 nan 8.190 nan 0.000 0.449 67 L N 0.659 121.869 121.223 -0.023 0.000 2.083 67 L HA -0.173 4.170 4.340 0.004 0.000 0.209 67 L C 2.454 179.257 176.870 -0.112 0.000 1.083 67 L CA 2.242 57.038 54.840 -0.073 0.000 0.752 67 L CB -0.892 41.130 42.059 -0.061 0.000 0.899 67 L HN 0.370 nan 8.230 nan 0.000 0.433 68 K N -0.613 119.745 120.400 -0.070 0.000 2.009 68 K HA -0.260 4.062 4.320 0.004 0.000 0.210 68 K C 2.438 179.000 176.600 -0.063 0.000 1.049 68 K CA 1.715 57.970 56.287 -0.054 0.000 0.929 68 K CB -0.367 32.115 32.500 -0.029 0.000 0.714 68 K HN 0.275 nan 8.250 nan 0.000 0.440 69 R N 0.463 120.926 120.500 -0.061 0.000 2.081 69 R HA -0.137 4.205 4.340 0.004 0.000 0.235 69 R C 1.934 178.182 176.300 -0.087 0.000 1.131 69 R CA 1.739 57.806 56.100 -0.055 0.000 0.960 69 R CB -0.117 30.156 30.300 -0.046 0.000 0.856 69 R HN 0.323 nan 8.270 nan 0.000 0.436 70 E N 0.794 120.885 120.200 -0.183 0.000 2.077 70 E HA -0.189 4.163 4.350 0.004 0.000 0.193 70 E C 2.155 178.597 176.600 -0.265 0.000 0.989 70 E CA 1.010 57.211 56.400 -0.332 0.000 0.800 70 E CB -0.210 29.010 29.700 -0.799 0.000 0.746 70 E HN 0.429 nan 8.360 nan 0.000 0.452 71 L N 0.227 121.317 121.223 -0.222 0.000 2.093 71 L HA -0.105 4.237 4.340 0.004 0.000 0.208 71 L C 2.629 179.437 176.870 -0.103 0.000 1.085 71 L CA 0.922 55.664 54.840 -0.164 0.000 0.755 71 L CB -0.321 41.678 42.059 -0.101 0.000 0.904 71 L HN 0.040 nan 8.230 nan 0.000 0.435 72 R N -1.096 119.369 120.500 -0.059 0.000 2.120 72 R HA -0.195 4.147 4.340 0.004 0.000 0.234 72 R C 2.241 178.529 176.300 -0.019 0.000 1.123 72 R CA 1.249 57.332 56.100 -0.029 0.000 0.975 72 R CB -0.363 29.929 30.300 -0.014 0.000 0.866 72 R HN 0.360 nan 8.270 nan 0.000 0.446 73 H N 0.737 119.749 119.070 -0.097 0.000 2.299 73 H HA 0.005 4.562 4.556 0.002 0.000 0.302 73 H C 1.872 177.156 175.328 -0.073 0.000 1.078 73 H CA 1.750 57.754 56.048 -0.075 0.000 1.323 73 H CB -0.052 29.664 29.762 -0.077 0.000 1.381 73 H HN 0.031 nan 8.280 nan 0.000 0.498 74 I N -0.247 120.258 120.570 -0.109 0.000 2.208 74 I HA -0.239 3.933 4.170 0.004 0.000 0.245 74 I C 1.563 177.558 176.117 -0.204 0.000 1.097 74 I CA 0.712 61.874 61.300 -0.230 0.000 1.363 74 I CB -0.140 37.561 38.000 -0.499 0.000 1.051 74 I HN 0.272 nan 8.210 nan 0.000 0.413 75 L N 0.477 121.610 121.223 -0.151 0.000 2.465 75 L HA 0.058 4.400 4.340 0.004 0.000 0.224 75 L C 1.692 178.577 176.870 0.024 0.000 1.145 75 L CA 1.316 56.117 54.840 -0.066 0.000 0.834 75 L CB -1.398 40.635 42.059 -0.044 0.000 0.944 75 L HN 0.486 nan 8.230 nan 0.000 0.451 76 G N -1.015 107.781 108.800 -0.007 0.000 2.137 76 G HA2 -0.282 3.680 3.960 0.004 0.000 0.237 76 G HA3 -0.282 3.680 3.960 0.004 0.000 0.237 76 G C 0.937 175.927 174.900 0.150 0.000 1.002 76 G CA 0.454 45.614 45.100 0.099 0.000 0.702 76 G HN 0.385 nan 8.290 nan 0.000 0.515 77 L N 0.585 121.825 121.223 0.029 0.000 2.558 77 L HA 0.132 4.474 4.340 0.004 0.000 0.225 77 L C 1.904 178.730 176.870 -0.072 0.000 1.128 77 L CA 0.687 55.509 54.840 -0.030 0.000 0.868 77 L CB -0.190 41.851 42.059 -0.030 0.000 1.006 77 L HN 0.457 nan 8.230 nan 0.000 0.454 78 N N 1.574 120.235 118.700 -0.066 0.000 2.441 78 N HA -0.019 4.723 4.740 0.004 0.000 0.225 78 N C 0.183 175.625 175.510 -0.113 0.000 1.208 78 N CA -0.124 52.892 53.050 -0.056 0.000 0.847 78 N CB 0.009 38.510 38.487 0.023 0.000 1.121 78 N HN 0.483 nan 8.380 nan 0.000 0.479 79 R N -1.623 118.766 120.500 -0.184 0.000 2.810 79 R HA 0.436 4.779 4.340 0.004 0.000 0.266 79 R C -1.444 174.684 176.300 -0.288 0.000 1.061 79 R CA -1.035 54.897 56.100 -0.279 0.000 0.943 79 R CB 0.971 30.989 30.300 -0.470 0.000 1.237 79 R HN -0.054 nan 8.270 nan 0.000 0.459 80 K N 1.276 121.499 120.400 -0.295 0.000 2.473 80 K HA 0.236 4.559 4.320 0.004 0.000 0.246 80 K C -1.455 175.053 176.600 -0.154 0.000 1.011 80 K CA -0.624 55.559 56.287 -0.173 0.000 0.984 80 K CB 0.639 33.085 32.500 -0.090 0.000 1.250 80 K HN 0.413 nan 8.250 nan 0.000 0.454 81 W N 1.696 122.958 121.300 -0.063 0.000 2.170 81 W HA 0.287 4.946 4.660 -0.001 0.000 0.336 81 W C 1.068 177.631 176.519 0.074 0.000 1.283 81 W CA -0.156 57.213 57.345 0.040 0.000 1.224 81 W CB 0.975 30.534 29.460 0.166 0.000 1.132 81 W HN 0.631 nan 8.180 nan 0.000 0.571 82 G N 2.840 111.836 108.800 0.326 0.000 2.319 82 G HA2 0.599 4.561 3.960 0.004 0.000 0.308 82 G HA3 0.599 4.561 3.960 0.004 0.000 0.308 82 G C -1.466 173.538 174.900 0.172 0.000 1.117 82 G CA -0.480 44.730 45.100 0.184 0.000 0.903 82 G HN 0.275 nan 8.290 nan 0.000 0.436 83 L N 1.198 122.471 121.223 0.083 0.000 2.301 83 L HA 0.776 5.118 4.340 0.004 0.000 0.264 83 L C 0.342 177.154 176.870 -0.098 0.000 1.016 83 L CA -0.737 54.108 54.840 0.008 0.000 0.821 83 L CB 2.119 44.168 42.059 -0.017 0.000 1.346 83 L HN 0.821 nan 8.230 nan 0.000 0.429 84 C N -0.250 118.989 119.300 -0.102 0.000 3.173 84 C HA 0.789 5.251 4.460 0.004 0.000 0.310 84 C C -0.792 174.136 174.990 -0.104 0.000 1.306 84 C CA -1.017 57.917 59.018 -0.140 0.000 1.426 84 C CB 0.865 28.645 27.740 0.066 0.000 1.800 84 C HN 0.643 nan 8.230 nan 0.000 0.470 85 I N 2.220 122.722 120.570 -0.113 0.000 2.406 85 I HA 0.526 4.698 4.170 0.004 0.000 0.290 85 I C -0.634 175.565 176.117 0.137 0.000 0.999 85 I CA -0.576 60.731 61.300 0.012 0.000 1.124 85 I CB 1.944 39.971 38.000 0.045 0.000 1.289 85 I HN 0.572 nan 8.210 nan 0.000 0.441 86 V N 5.179 125.153 119.914 0.101 0.000 2.313 86 V HA 0.736 4.858 4.120 0.004 0.000 0.278 86 V C 0.360 176.497 176.094 0.073 0.000 1.017 86 V CA -0.473 61.895 62.300 0.113 0.000 0.823 86 V CB 1.000 32.848 31.823 0.042 0.000 1.010 86 V HN 1.055 nan 8.190 nan 0.000 0.443 87 G N 5.765 114.611 108.800 0.076 0.000 2.599 87 G HA2 -0.109 3.853 3.960 0.004 0.000 0.440 87 G HA3 -0.109 3.853 3.960 0.004 0.000 0.440 87 G C -0.348 174.572 174.900 0.033 0.000 1.018 87 G CA -0.848 44.276 45.100 0.039 0.000 1.311 87 G HN 0.379 nan 8.290 nan 0.000 0.604 88 M N 2.127 121.751 119.600 0.041 0.000 3.131 88 M HA 0.215 4.697 4.480 0.004 0.000 0.213 88 M C 1.531 177.834 176.300 0.005 0.000 1.307 88 M CA 0.251 55.573 55.300 0.035 0.000 1.263 88 M CB -0.800 31.825 32.600 0.042 0.000 1.419 88 M HN 0.621 nan 8.290 nan 0.000 0.446 89 G N 0.931 109.727 108.800 -0.005 0.000 2.580 89 G HA2 0.129 4.091 3.960 0.004 0.000 0.225 89 G HA3 0.129 4.091 3.960 0.004 0.000 0.225 89 G C 1.117 176.003 174.900 -0.024 0.000 1.521 89 G CA -0.324 44.768 45.100 -0.014 0.000 1.068 89 G HN 0.432 nan 8.290 nan 0.000 0.564 90 R N -1.186 119.296 120.500 -0.031 0.000 2.092 90 R HA -0.003 4.339 4.340 0.004 0.000 0.231 90 R C 2.459 178.722 176.300 -0.062 0.000 1.119 90 R CA 0.744 56.820 56.100 -0.040 0.000 0.970 90 R CB -0.491 29.785 30.300 -0.040 0.000 0.864 90 R HN 0.305 nan 8.270 nan 0.000 0.440 91 L N 0.448 121.617 121.223 -0.089 0.000 2.044 91 L HA 0.064 4.407 4.340 0.004 0.000 0.205 91 L C 2.153 178.938 176.870 -0.143 0.000 1.075 91 L CA 2.035 56.783 54.840 -0.154 0.000 0.747 91 L CB -1.054 40.871 42.059 -0.223 0.000 0.903 91 L HN 0.157 nan 8.230 nan 0.000 0.435 92 G N -1.458 107.281 108.800 -0.101 0.000 2.440 92 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 92 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 92 G C 1.555 176.473 174.900 0.031 0.000 1.154 92 G CA 0.951 46.030 45.100 -0.034 0.000 0.767 92 G HN 0.484 nan 8.290 nan 0.000 0.552 93 S N 0.955 116.660 115.700 0.008 0.000 2.402 93 S HA 0.060 4.532 4.470 0.004 0.000 0.229 93 S C 2.736 177.352 174.600 0.026 0.000 1.021 93 S CA 1.046 59.254 58.200 0.012 0.000 0.974 93 S CB -0.253 62.939 63.200 -0.013 0.000 0.800 93 S HN 0.584 nan 8.310 nan 0.000 0.484 94 A N 1.449 124.272 122.820 0.005 0.000 1.898 94 A HA 0.061 4.383 4.320 0.004 0.000 0.216 94 A C 2.083 179.717 177.584 0.083 0.000 1.181 94 A CA 0.968 53.015 52.037 0.016 0.000 0.620 94 A CB -0.641 18.334 19.000 -0.042 0.000 0.819 94 A HN 0.438 nan 8.150 nan 0.000 0.442 95 L N -0.715 120.555 121.223 0.078 0.000 2.046 95 L HA -0.179 4.163 4.340 0.004 0.000 0.208 95 L C 3.045 180.155 176.870 0.399 0.000 1.077 95 L CA 0.993 55.967 54.840 0.224 0.000 0.747 95 L CB -0.489 41.658 42.059 0.147 0.000 0.896 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 A N -0.487 122.503 122.820 0.283 0.000 2.024 96 A HA -0.214 4.108 4.320 0.004 0.000 0.220 96 A C 1.703 179.426 177.584 0.231 0.000 1.164 96 A CA 1.934 54.153 52.037 0.303 0.000 0.643 96 A CB -0.357 18.755 19.000 0.187 0.000 0.806 96 A HN 0.369 nan 8.150 nan 0.000 0.451 97 D N -2.478 118.045 120.400 0.205 0.000 2.350 97 D HA 0.074 4.716 4.640 0.004 0.000 0.213 97 D C -0.030 176.413 176.300 0.237 0.000 1.031 97 D CA -0.051 54.048 54.000 0.165 0.000 0.861 97 D CB -0.207 40.652 40.800 0.098 0.000 0.926 97 D HN 0.446 nan 8.370 nan 0.000 0.520 98 Y N 3.865 124.284 120.300 0.198 0.000 2.677 98 Y HA 0.086 4.650 4.550 0.024 0.000 0.335 98 Y C -1.493 174.535 175.900 0.214 0.000 1.162 98 Y CA -2.061 56.131 58.100 0.154 0.000 1.483 98 Y CB 0.800 39.307 38.460 0.079 0.000 1.209 98 Y HN -0.064 nan 8.280 nan 0.000 0.528 99 P HA 0.140 nan 4.420 nan 0.000 0.255 99 P C 0.505 177.546 177.300 -0.432 0.000 1.357 99 P CA 0.604 63.577 63.100 -0.211 0.000 0.839 99 P CB 0.140 31.771 31.700 -0.115 0.000 1.356 100 G N -1.329 106.801 108.800 -1.116 0.000 3.575 100 G HA2 0.085 4.047 3.960 0.004 0.000 0.273 100 G HA3 0.085 4.047 3.960 0.004 0.000 0.273 100 G C 0.568 175.246 174.900 -0.370 0.000 1.053 100 G CA -0.161 44.402 45.100 -0.895 0.000 0.803 100 G HN 0.024 nan 8.290 nan 0.000 0.528 101 F N 1.484 121.386 119.950 -0.081 0.000 2.325 101 F HA 0.237 4.761 4.527 -0.005 0.000 0.299 101 F C 2.059 178.005 175.800 0.244 0.000 1.090 101 F CA 1.160 59.288 58.000 0.213 0.000 1.392 101 F CB 0.032 39.180 39.000 0.246 0.000 1.053 101 F HN 0.343 nan 8.300 nan 0.000 0.521 102 G N 0.115 109.074 108.800 0.266 0.000 2.796 102 G HA2 -0.226 3.736 3.960 0.004 0.000 0.226 102 G HA3 -0.226 3.736 3.960 0.004 0.000 0.226 102 G C 0.637 175.631 174.900 0.158 0.000 1.381 102 G CA 0.050 45.250 45.100 0.168 0.000 0.867 102 G HN 0.405 nan 8.290 nan 0.000 0.552 103 E N -1.034 119.210 120.200 0.073 0.000 2.418 103 E HA 0.171 4.523 4.350 0.004 0.000 0.197 103 E C 2.635 179.224 176.600 -0.018 0.000 1.026 103 E CA 2.063 58.482 56.400 0.032 0.000 0.862 103 E CB -0.285 29.419 29.700 0.006 0.000 0.799 103 E HN 1.129 nan 8.360 nan 0.000 0.518 104 S N -0.909 114.734 115.700 -0.095 0.000 2.496 104 S HA 0.294 4.766 4.470 0.004 0.000 0.224 104 S C -0.108 174.242 174.600 -0.416 0.000 0.996 104 S CA -0.082 57.919 58.200 -0.332 0.000 0.927 104 S CB -0.050 62.800 63.200 -0.583 0.000 0.774 104 S HN 0.492 nan 8.310 nan 0.000 0.524 105 F N 1.299 121.393 119.950 0.241 0.000 2.536 105 F HA 0.463 4.989 4.527 -0.001 0.000 0.322 105 F C -0.096 175.769 175.800 0.108 0.000 1.144 105 F CA -0.833 57.311 58.000 0.240 0.000 0.924 105 F CB 1.489 40.697 39.000 0.347 0.000 1.181 105 F HN -0.095 nan 8.300 nan 0.000 0.438 106 E N 4.583 124.904 120.200 0.203 0.000 2.191 106 E HA 0.470 4.822 4.350 0.004 0.000 0.263 106 E C -1.324 175.251 176.600 -0.043 0.000 0.881 106 E CA -0.703 55.728 56.400 0.053 0.000 0.757 106 E CB 1.377 31.111 29.700 0.056 0.000 1.147 106 E HN 0.652 nan 8.360 nan 0.000 0.414 107 L N 5.116 126.243 121.223 -0.159 0.000 2.410 107 L HA 0.273 4.616 4.340 0.004 0.000 0.273 107 L C 1.232 178.013 176.870 -0.149 0.000 1.144 107 L CA 0.250 54.938 54.840 -0.254 0.000 0.863 107 L CB 0.511 42.395 42.059 -0.292 0.000 1.140 107 L HN 0.629 nan 8.230 nan 0.000 0.463 108 R N 1.807 122.191 120.500 -0.192 0.000 2.521 108 R HA 0.296 4.638 4.340 0.004 0.000 0.289 108 R C 0.317 176.563 176.300 -0.089 0.000 0.936 108 R CA -0.132 55.927 56.100 -0.068 0.000 1.089 108 R CB 1.305 31.607 30.300 0.002 0.000 1.348 108 R HN 0.752 nan 8.270 nan 0.000 0.536 109 G N 0.351 108.959 108.800 -0.320 0.000 2.733 109 G HA2 0.565 4.527 3.960 0.004 0.000 0.297 109 G HA3 0.565 4.527 3.960 0.004 0.000 0.297 109 G C -1.535 172.971 174.900 -0.657 0.000 1.422 109 G CA -0.452 44.508 45.100 -0.233 0.000 0.942 109 G HN -0.013 nan 8.290 nan 0.000 0.510 110 F N 0.751 120.482 119.950 -0.366 0.000 2.612 110 F HA 0.621 5.147 4.527 -0.000 0.000 0.332 110 F C -0.811 174.729 175.800 -0.433 0.000 1.167 110 F CA -0.864 57.025 58.000 -0.184 0.000 0.970 110 F CB 1.836 40.750 39.000 -0.144 0.000 1.234 110 F HN 0.274 nan 8.300 nan 0.000 0.453 111 F N 1.385 121.387 119.950 0.086 0.000 2.556 111 F HA 0.755 5.283 4.527 0.003 0.000 0.327 111 F C -0.056 175.741 175.800 -0.005 0.000 1.059 111 F CA -0.878 57.142 58.000 0.035 0.000 0.953 111 F CB 1.625 40.628 39.000 0.004 0.000 1.227 111 F HN 0.351 nan 8.300 nan 0.000 0.478 112 D N -1.240 119.219 120.400 0.098 0.000 2.769 112 D HA 0.320 4.962 4.640 0.004 0.000 0.309 112 D C -0.610 175.551 176.300 -0.232 0.000 1.315 112 D CA -0.181 53.803 54.000 -0.026 0.000 0.780 112 D CB 1.859 42.652 40.800 -0.011 0.000 1.312 112 D HN 0.358 nan 8.370 nan 0.000 0.437 113 V N -1.854 117.917 119.914 -0.238 0.000 3.398 113 V HA 0.398 4.520 4.120 0.004 0.000 0.298 113 V C 0.246 176.273 176.094 -0.112 0.000 1.496 113 V CA -0.208 61.854 62.300 -0.395 0.000 1.044 113 V CB 0.680 32.356 31.823 -0.245 0.000 0.880 113 V HN 0.407 nan 8.190 nan 0.000 0.443 114 D N 2.209 122.574 120.400 -0.057 0.000 2.343 114 D HA 0.259 4.901 4.640 0.004 0.000 0.255 114 D C -1.598 174.713 176.300 0.018 0.000 1.187 114 D CA -1.514 52.483 54.000 -0.005 0.000 0.875 114 D CB 2.253 43.049 40.800 -0.007 0.000 1.136 114 D HN 0.104 nan 8.370 nan 0.000 0.469 115 P HA -0.151 nan 4.420 nan 0.000 0.216 115 P C 1.065 178.379 177.300 0.024 0.000 1.150 115 P CA 0.977 64.105 63.100 0.047 0.000 0.843 115 P CB 0.421 32.147 31.700 0.043 0.000 0.787 116 E N 0.031 120.239 120.200 0.013 0.000 2.051 116 E HA -0.174 4.178 4.350 0.004 0.000 0.192 116 E C 1.822 178.420 176.600 -0.004 0.000 0.991 116 E CA 1.337 57.739 56.400 0.003 0.000 0.799 116 E CB -0.437 29.263 29.700 0.000 0.000 0.748 116 E HN 0.388 nan 8.360 nan 0.000 0.449 117 K N 0.618 121.014 120.400 -0.006 0.000 1.991 117 K HA 0.006 4.328 4.320 0.004 0.000 0.207 117 K C 1.006 177.596 176.600 -0.017 0.000 1.045 117 K CA 0.329 56.606 56.287 -0.015 0.000 0.937 117 K CB -0.322 32.169 32.500 -0.015 0.000 0.720 117 K HN -0.079 nan 8.250 nan 0.000 0.438 118 V N 1.336 121.247 119.914 -0.005 0.000 2.726 118 V HA -0.096 4.026 4.120 0.004 0.000 0.304 118 V C 1.417 177.511 176.094 -0.000 0.000 1.115 118 V CA 1.611 63.914 62.300 0.005 0.000 1.264 118 V CB -0.068 31.788 31.823 0.056 0.000 0.867 118 V HN 0.856 nan 8.190 nan 0.000 0.498 119 G N 3.736 112.526 108.800 -0.017 0.000 2.213 119 G HA2 -0.267 3.695 3.960 0.004 0.000 0.236 119 G HA3 -0.267 3.695 3.960 0.004 0.000 0.236 119 G C 0.461 175.336 174.900 -0.042 0.000 0.991 119 G CA 0.272 45.358 45.100 -0.023 0.000 0.629 119 G HN 0.803 nan 8.290 nan 0.000 0.517 120 R N 2.248 122.716 120.500 -0.053 0.000 2.442 120 R HA 0.413 4.755 4.340 0.004 0.000 0.291 120 R C -2.172 174.064 176.300 -0.106 0.000 1.069 120 R CA -1.092 54.966 56.100 -0.069 0.000 1.022 120 R CB 0.658 30.918 30.300 -0.066 0.000 0.976 120 R HN 0.178 nan 8.270 nan 0.000 0.443 121 P HA 0.056 nan 4.420 nan 0.000 0.281 121 P C -0.834 176.357 177.300 -0.182 0.000 1.252 121 P CA -0.212 62.807 63.100 -0.135 0.000 0.778 121 P CB 1.403 33.047 31.700 -0.093 0.000 0.895 122 V N 0.876 120.616 119.914 -0.289 0.000 3.126 122 V HA 0.639 4.761 4.120 0.004 0.000 0.314 122 V C 0.226 176.112 176.094 -0.347 0.000 1.138 122 V CA -1.836 60.252 62.300 -0.354 0.000 1.034 122 V CB 1.502 32.985 31.823 -0.567 0.000 1.075 122 V HN 0.342 nan 8.190 nan 0.000 0.442 123 R N 1.954 122.299 120.500 -0.258 0.000 2.526 123 R HA 0.289 4.631 4.340 0.004 0.000 0.319 123 R C 1.177 177.390 176.300 -0.145 0.000 0.888 123 R CA 1.462 57.476 56.100 -0.144 0.000 1.127 123 R CB -0.898 29.368 30.300 -0.057 0.000 0.888 123 R HN 2.458 nan 8.270 nan 0.000 0.410 124 G N 2.072 110.834 108.800 -0.064 0.000 2.305 124 G HA2 -0.107 3.856 3.960 0.004 0.000 0.287 124 G HA3 -0.107 3.856 3.960 0.004 0.000 0.287 124 G C 0.403 175.320 174.900 0.027 0.000 1.036 124 G CA 0.643 45.749 45.100 0.010 0.000 0.887 124 G HN 1.218 nan 8.290 nan 0.000 0.505 125 G N -2.897 105.837 108.800 -0.111 0.000 2.336 125 G HA2 0.616 4.578 3.960 0.004 0.000 0.286 125 G HA3 0.616 4.578 3.960 0.004 0.000 0.286 125 G C -1.161 173.614 174.900 -0.208 0.000 1.269 125 G CA 0.361 45.407 45.100 -0.090 0.000 0.873 125 G HN 1.779 nan 8.290 nan 0.000 0.494 126 V N 0.578 120.395 119.914 -0.161 0.000 2.789 126 V HA 0.530 4.652 4.120 0.004 0.000 0.300 126 V C -0.307 175.713 176.094 -0.124 0.000 1.184 126 V CA -0.848 61.357 62.300 -0.159 0.000 0.930 126 V CB 1.190 32.958 31.823 -0.090 0.000 1.041 126 V HN 0.884 nan 8.190 nan 0.000 0.430 127 I N 5.699 126.184 120.570 -0.141 0.000 2.845 127 I HA 0.160 4.332 4.170 0.004 0.000 0.296 127 I C 0.616 176.671 176.117 -0.103 0.000 1.216 127 I CA 0.786 62.030 61.300 -0.094 0.000 1.438 127 I CB 0.164 38.123 38.000 -0.069 0.000 1.342 127 I HN 0.660 nan 8.210 nan 0.000 0.577 128 E N 3.388 123.486 120.200 -0.170 0.000 2.423 128 E HA 0.362 4.715 4.350 0.004 0.000 0.269 128 E C -0.859 175.745 176.600 0.006 0.000 0.948 128 E CA -0.948 55.385 56.400 -0.112 0.000 0.802 128 E CB 1.867 31.433 29.700 -0.223 0.000 1.339 128 E HN 0.501 nan 8.360 nan 0.000 0.445 129 H N 1.132 120.232 119.070 0.049 0.000 2.511 129 H HA 0.062 4.620 4.556 0.004 0.000 0.346 129 H C 1.230 176.710 175.328 0.254 0.000 1.128 129 H CA 0.008 56.128 56.048 0.119 0.000 1.342 129 H CB 1.561 31.371 29.762 0.080 0.000 1.470 129 H HN 0.467 nan 8.280 nan 0.000 0.546 130 V N 1.822 121.857 119.914 0.202 0.000 2.392 130 V HA -0.282 3.841 4.120 0.004 0.000 0.249 130 V C 1.295 177.556 176.094 0.277 0.000 1.059 130 V CA 2.238 64.701 62.300 0.272 0.000 1.051 130 V CB -0.658 31.213 31.823 0.080 0.000 0.658 130 V HN 0.751 nan 8.190 nan 0.000 0.455 131 D N 0.989 121.618 120.400 0.382 0.000 2.389 131 D HA -0.122 4.520 4.640 0.004 0.000 0.221 131 D C 1.686 178.081 176.300 0.158 0.000 0.974 131 D CA 1.022 55.140 54.000 0.196 0.000 0.923 131 D CB -0.602 40.268 40.800 0.118 0.000 0.892 131 D HN 0.509 nan 8.370 nan 0.000 0.518 132 L N 0.081 121.451 121.223 0.245 0.000 2.612 132 L HA 0.161 4.504 4.340 0.004 0.000 0.230 132 L C 1.705 178.722 176.870 0.245 0.000 1.140 132 L CA -0.073 54.909 54.840 0.236 0.000 0.896 132 L CB -0.043 42.181 42.059 0.275 0.000 1.065 132 L HN 0.134 nan 8.230 nan 0.000 0.447 133 L N 0.427 121.710 121.223 0.099 0.000 2.017 133 L HA -0.134 4.209 4.340 0.004 0.000 0.208 133 L C -0.209 176.632 176.870 -0.049 0.000 1.073 133 L CA 1.456 56.208 54.840 -0.146 0.000 0.745 133 L CB -1.541 40.333 42.059 -0.309 0.000 0.894 133 L HN 0.220 nan 8.230 nan 0.000 0.432 134 P HA -0.173 nan 4.420 nan 0.000 0.221 134 P C 0.567 177.881 177.300 0.024 0.000 1.145 134 P CA 1.261 64.361 63.100 0.001 0.000 0.795 134 P CB 0.040 31.746 31.700 0.009 0.000 0.775 135 Q N -1.644 118.188 119.800 0.052 0.000 2.186 135 Q HA 0.254 4.596 4.340 0.004 0.000 0.241 135 Q C 1.135 177.190 176.000 0.091 0.000 0.849 135 Q CA -0.107 55.734 55.803 0.063 0.000 1.053 135 Q CB 0.631 29.408 28.738 0.065 0.000 1.146 135 Q HN 0.026 nan 8.270 nan 0.000 0.475 136 R N -1.441 119.118 120.500 0.099 0.000 2.729 136 R HA 0.146 4.488 4.340 0.004 0.000 0.215 136 R C 1.244 177.600 176.300 0.093 0.000 0.970 136 R CA 0.352 56.538 56.100 0.143 0.000 1.196 136 R CB 0.446 30.940 30.300 0.322 0.000 1.670 136 R HN 0.077 nan 8.270 nan 0.000 0.575 137 V N 2.151 122.081 119.914 0.026 0.000 2.256 137 V HA 0.008 4.130 4.120 0.004 0.000 0.240 137 V C -1.623 174.480 176.094 0.015 0.000 1.036 137 V CA 0.988 63.283 62.300 -0.007 0.000 1.008 137 V CB -0.997 30.788 31.823 -0.065 0.000 0.648 137 V HN 0.081 nan 8.190 nan 0.000 0.453 138 P HA 0.039 nan 4.420 nan 0.000 0.259 138 P C 0.898 178.212 177.300 0.024 0.000 1.163 138 P CA 2.177 65.287 63.100 0.018 0.000 0.760 138 P CB -0.181 31.528 31.700 0.015 0.000 0.762 139 G N 3.454 112.269 108.800 0.025 0.000 2.228 139 G HA2 -0.366 3.596 3.960 0.004 0.000 0.270 139 G HA3 -0.366 3.596 3.960 0.004 0.000 0.270 139 G C 1.109 176.024 174.900 0.026 0.000 0.976 139 G CA 0.612 45.725 45.100 0.022 0.000 0.636 139 G HN 0.565 nan 8.290 nan 0.000 0.542 140 R N -1.039 119.484 120.500 0.037 0.000 2.276 140 R HA 0.451 4.793 4.340 0.004 0.000 0.195 140 R C 0.573 176.909 176.300 0.059 0.000 0.908 140 R CA 0.444 56.571 56.100 0.044 0.000 1.083 140 R CB 0.771 31.101 30.300 0.051 0.000 1.182 140 R HN 0.415 nan 8.270 nan 0.000 0.608 141 I N 1.082 121.688 120.570 0.059 0.000 2.439 141 I HA 0.195 4.368 4.170 0.004 0.000 0.285 141 I C -0.158 176.007 176.117 0.080 0.000 1.021 141 I CA -0.308 61.032 61.300 0.067 0.000 1.091 141 I CB 2.346 40.366 38.000 0.032 0.000 1.242 141 I HN -0.077 nan 8.210 nan 0.000 0.439 142 E N 4.548 124.838 120.200 0.150 0.000 2.201 142 E HA 0.314 4.666 4.350 0.004 0.000 0.193 142 E C -0.099 176.557 176.600 0.093 0.000 0.957 142 E CA 0.690 57.199 56.400 0.182 0.000 0.858 142 E CB 0.554 30.508 29.700 0.423 0.000 0.816 142 E HN 0.461 nan 8.360 nan 0.000 0.475 143 I N 0.695 121.310 120.570 0.074 0.000 2.433 143 I HA 0.510 4.682 4.170 0.004 0.000 0.292 143 I C -0.816 175.291 176.117 -0.018 0.000 1.001 143 I CA -1.124 60.169 61.300 -0.013 0.000 1.119 143 I CB 1.958 39.917 38.000 -0.069 0.000 1.289 143 I HN -0.081 nan 8.210 nan 0.000 0.438 144 A N 7.291 130.090 122.820 -0.033 0.000 2.318 144 A HA 0.761 5.084 4.320 0.004 0.000 0.324 144 A C -0.720 176.876 177.584 0.019 0.000 1.170 144 A CA -0.557 51.465 52.037 -0.026 0.000 0.810 144 A CB 0.788 19.755 19.000 -0.054 0.000 1.198 144 A HN 0.696 nan 8.150 nan 0.000 0.484 145 L N 3.120 124.380 121.223 0.060 0.000 2.268 145 L HA 0.270 4.613 4.340 0.004 0.000 0.289 145 L C -0.579 176.389 176.870 0.164 0.000 1.064 145 L CA -0.628 54.322 54.840 0.182 0.000 0.824 145 L CB 0.764 42.932 42.059 0.183 0.000 1.202 145 L HN 0.589 nan 8.230 nan 0.000 0.433 146 L N 4.895 126.250 121.223 0.221 0.000 2.295 146 L HA 0.260 4.602 4.340 0.004 0.000 0.288 146 L C 0.685 177.680 176.870 0.210 0.000 1.079 146 L CA 0.417 55.353 54.840 0.160 0.000 0.830 146 L CB 0.774 42.895 42.059 0.103 0.000 1.200 146 L HN 0.616 nan 8.230 nan 0.000 0.438 147 T N 2.353 116.953 114.554 0.077 0.000 3.438 147 T HA 0.489 4.841 4.350 0.004 0.000 0.244 147 T C -0.109 174.601 174.700 0.017 0.000 1.269 147 T CA -0.292 61.810 62.100 0.003 0.000 1.371 147 T CB -0.317 68.457 68.868 -0.156 0.000 1.002 147 T HN 0.322 nan 8.240 nan 0.000 0.637 148 V N -2.082 117.858 119.914 0.043 0.000 3.096 148 V HA 0.844 4.966 4.120 0.004 0.000 0.319 148 V C -2.765 173.351 176.094 0.036 0.000 1.103 148 V CA -3.060 59.258 62.300 0.030 0.000 1.016 148 V CB 0.623 32.462 31.823 0.026 0.000 1.090 148 V HN 0.131 nan 8.190 nan 0.000 0.449 149 P HA 0.172 nan 4.420 nan 0.000 0.268 149 P C 0.891 178.208 177.300 0.028 0.000 1.208 149 P CA -0.251 62.867 63.100 0.029 0.000 0.777 149 P CB 0.394 32.106 31.700 0.021 0.000 0.875 150 R N 3.591 124.107 120.500 0.028 0.000 2.134 150 R HA -0.235 4.107 4.340 0.004 0.000 0.248 150 R C 1.376 177.683 176.300 0.012 0.000 1.143 150 R CA 2.285 58.396 56.100 0.019 0.000 0.957 150 R CB -0.709 29.597 30.300 0.010 0.000 0.867 150 R HN 0.621 nan 8.270 nan 0.000 0.441 151 E N -0.135 120.071 120.200 0.010 0.000 2.418 151 E HA -0.068 4.284 4.350 0.004 0.000 0.197 151 E C 1.256 177.861 176.600 0.008 0.000 1.026 151 E CA 1.137 57.541 56.400 0.007 0.000 0.862 151 E CB -0.082 29.622 29.700 0.006 0.000 0.799 151 E HN 0.457 nan 8.360 nan 0.000 0.518 152 A N 0.895 123.722 122.820 0.012 0.000 2.252 152 A HA 0.543 4.866 4.320 0.004 0.000 0.213 152 A C 2.253 179.844 177.584 0.011 0.000 1.188 152 A CA 0.644 52.688 52.037 0.011 0.000 0.863 152 A CB -0.040 18.968 19.000 0.013 0.000 0.893 152 A HN 0.300 nan 8.150 nan 0.000 0.495 153 A N 0.204 123.033 122.820 0.014 0.000 1.842 153 A HA -0.294 4.028 4.320 0.004 0.000 0.217 153 A C 2.100 179.687 177.584 0.005 0.000 1.206 153 A CA 2.304 54.350 52.037 0.015 0.000 0.630 153 A CB -0.812 18.198 19.000 0.018 0.000 0.839 153 A HN 0.478 nan 8.150 nan 0.000 0.447 154 Q N -0.373 119.427 119.800 0.000 0.000 2.173 154 Q HA -0.209 4.133 4.340 0.004 0.000 0.208 154 Q C 2.099 178.096 176.000 -0.005 0.000 0.989 154 Q CA 3.488 59.288 55.803 -0.005 0.000 0.872 154 Q CB -0.675 28.059 28.738 -0.006 0.000 0.909 154 Q HN 0.674 nan 8.270 nan 0.000 0.420 155 K N -0.133 120.267 120.400 -0.001 0.000 2.001 155 K HA 0.082 4.404 4.320 0.004 0.000 0.208 155 K C 2.241 178.839 176.600 -0.003 0.000 1.048 155 K CA 1.637 57.925 56.287 0.000 0.000 0.932 155 K CB -1.545 30.958 32.500 0.005 0.000 0.715 155 K HN 0.486 nan 8.250 nan 0.000 0.437 156 A N 1.070 123.889 122.820 -0.002 0.000 1.978 156 A HA 0.202 4.524 4.320 0.004 0.000 0.220 156 A C 2.756 180.328 177.584 -0.020 0.000 1.170 156 A CA 2.203 54.235 52.037 -0.009 0.000 0.636 156 A CB -0.837 18.162 19.000 -0.002 0.000 0.810 156 A HN 0.940 nan 8.150 nan 0.000 0.448 157 A N 0.134 122.945 122.820 -0.015 0.000 1.902 157 A HA -0.180 4.142 4.320 0.004 0.000 0.217 157 A C 1.785 179.354 177.584 -0.025 0.000 1.181 157 A CA 1.728 53.752 52.037 -0.022 0.000 0.623 157 A CB -0.530 18.459 19.000 -0.017 0.000 0.818 157 A HN 0.506 nan 8.150 nan 0.000 0.443 158 D N -0.142 120.247 120.400 -0.019 0.000 2.117 158 D HA -0.130 4.513 4.640 0.004 0.000 0.197 158 D C 1.766 178.053 176.300 -0.022 0.000 0.987 158 D CA 1.089 55.079 54.000 -0.017 0.000 0.829 158 D CB -0.338 40.456 40.800 -0.010 0.000 0.961 158 D HN 0.278 nan 8.370 nan 0.000 0.460 159 L N 0.636 121.845 121.223 -0.024 0.000 2.131 159 L HA -0.122 4.221 4.340 0.004 0.000 0.210 159 L C 2.487 179.323 176.870 -0.057 0.000 1.092 159 L CA 0.993 55.814 54.840 -0.031 0.000 0.759 159 L CB -0.556 41.487 42.059 -0.027 0.000 0.903 159 L HN 0.049 nan 8.230 nan 0.000 0.435 160 L N -2.226 118.958 121.223 -0.065 0.000 2.095 160 L HA -0.139 4.204 4.340 0.004 0.000 0.204 160 L C 2.356 179.190 176.870 -0.060 0.000 1.080 160 L CA 0.445 55.235 54.840 -0.085 0.000 0.759 160 L CB -0.406 41.605 42.059 -0.082 0.000 0.914 160 L HN 0.040 nan 8.230 nan 0.000 0.439 161 V N 0.192 120.081 119.914 -0.041 0.000 2.295 161 V HA -0.289 3.833 4.120 0.004 0.000 0.246 161 V C 2.723 178.801 176.094 -0.025 0.000 1.049 161 V CA 1.879 64.162 62.300 -0.029 0.000 1.024 161 V CB -1.001 30.808 31.823 -0.023 0.000 0.648 161 V HN 0.478 nan 8.190 nan 0.000 0.447 162 A N -0.079 122.726 122.820 -0.025 0.000 2.015 162 A HA 0.021 4.343 4.320 0.004 0.000 0.219 162 A C 2.249 179.819 177.584 -0.023 0.000 1.163 162 A CA 1.651 53.677 52.037 -0.019 0.000 0.646 162 A CB -0.561 18.430 19.000 -0.015 0.000 0.806 162 A HN 0.593 nan 8.150 nan 0.000 0.448 163 A N -1.557 121.240 122.820 -0.038 0.000 2.206 163 A HA 0.401 4.723 4.320 0.004 0.000 0.211 163 A C 1.660 179.222 177.584 -0.035 0.000 1.158 163 A CA 1.158 53.167 52.037 -0.046 0.000 0.761 163 A CB -0.908 18.038 19.000 -0.089 0.000 0.801 163 A HN 1.893 nan 8.150 nan 0.000 0.473 164 G N -1.023 107.761 108.800 -0.026 0.000 2.203 164 G HA2 -0.180 3.783 3.960 0.004 0.000 0.231 164 G HA3 -0.180 3.783 3.960 0.004 0.000 0.231 164 G C -0.005 174.889 174.900 -0.011 0.000 1.058 164 G CA 0.147 45.240 45.100 -0.012 0.000 0.781 164 G HN 0.664 nan 8.290 nan 0.000 0.496 165 I N -0.763 119.793 120.570 -0.024 0.000 2.638 165 I HA 0.620 4.792 4.170 0.004 0.000 0.286 165 I C 1.293 177.409 176.117 -0.001 0.000 1.088 165 I CA -0.448 60.840 61.300 -0.020 0.000 1.397 165 I CB 1.101 39.073 38.000 -0.046 0.000 1.414 165 I HN 0.006 nan 8.210 nan 0.000 0.566 166 K N 3.637 124.049 120.400 0.020 0.000 2.242 166 K HA 0.404 4.726 4.320 0.004 0.000 0.200 166 K C 0.209 176.804 176.600 -0.009 0.000 1.050 166 K CA 0.584 56.890 56.287 0.031 0.000 0.981 166 K CB 0.166 32.725 32.500 0.099 0.000 0.795 166 K HN 0.762 nan 8.250 nan 0.000 0.477 167 G N -0.326 108.453 108.800 -0.036 0.000 2.733 167 G HA2 0.586 4.549 3.960 0.004 0.000 0.297 167 G HA3 0.586 4.549 3.960 0.004 0.000 0.297 167 G C -1.467 173.389 174.900 -0.073 0.000 1.422 167 G CA -0.663 44.393 45.100 -0.073 0.000 0.942 167 G HN -0.007 nan 8.290 nan 0.000 0.510 168 I N 1.315 121.839 120.570 -0.076 0.000 2.418 168 I HA 0.287 4.459 4.170 0.004 0.000 0.287 168 I C -0.855 175.207 176.117 -0.092 0.000 1.008 168 I CA -0.796 60.465 61.300 -0.065 0.000 1.104 168 I CB 2.140 40.110 38.000 -0.049 0.000 1.264 168 I HN 0.267 nan 8.210 nan 0.000 0.438 169 L N 7.159 128.332 121.223 -0.084 0.000 2.270 169 L HA 0.365 4.707 4.340 0.004 0.000 0.286 169 L C -0.165 176.613 176.870 -0.154 0.000 1.059 169 L CA 0.008 54.747 54.840 -0.168 0.000 0.839 169 L CB 0.237 42.216 42.059 -0.133 0.000 1.221 169 L HN 0.484 nan 8.230 nan 0.000 0.431 170 N N 3.586 122.160 118.700 -0.209 0.000 2.414 170 N HA 0.181 4.923 4.740 0.004 0.000 0.256 170 N C 0.005 175.390 175.510 -0.209 0.000 1.029 170 N CA 0.074 53.055 53.050 -0.116 0.000 0.948 170 N CB 0.416 38.855 38.487 -0.080 0.000 1.102 170 N HN 0.452 nan 8.380 nan 0.000 0.496 171 F N 1.435 121.379 119.950 -0.010 0.000 2.727 171 F HA 0.400 4.928 4.527 0.002 0.000 0.302 171 F C 1.251 177.064 175.800 0.022 0.000 1.097 171 F CA -0.291 57.716 58.000 0.012 0.000 1.330 171 F CB 0.095 39.108 39.000 0.021 0.000 1.084 171 F HN 0.429 nan 8.300 nan 0.000 0.578 172 A N 1.887 124.797 122.820 0.149 0.000 2.331 172 A HA 0.411 4.733 4.320 0.004 0.000 0.283 172 A C -2.010 175.589 177.584 0.026 0.000 1.142 172 A CA -1.433 50.654 52.037 0.085 0.000 0.812 172 A CB -0.271 18.766 19.000 0.062 0.000 1.074 172 A HN -0.039 nan 8.150 nan 0.000 0.497 173 P HA 0.175 nan 4.420 nan 0.000 0.231 173 P C -0.549 176.731 177.300 -0.033 0.000 1.756 173 P CA 0.564 63.642 63.100 -0.035 0.000 0.990 173 P CB -0.225 31.438 31.700 -0.062 0.000 1.973 174 V N 1.723 121.620 119.914 -0.028 0.000 3.147 174 V HA 0.237 4.359 4.120 0.004 0.000 0.299 174 V C -0.971 175.104 176.094 -0.032 0.000 1.302 174 V CA -0.929 61.355 62.300 -0.028 0.000 1.015 174 V CB 2.970 34.783 31.823 -0.017 0.000 1.086 174 V HN -0.159 nan 8.190 nan 0.000 0.437 175 V N 6.636 126.531 119.914 -0.033 0.000 2.427 175 V HA 0.359 4.481 4.120 0.004 0.000 0.268 175 V C 0.361 176.437 176.094 -0.030 0.000 1.046 175 V CA -0.182 62.097 62.300 -0.035 0.000 0.970 175 V CB 0.928 32.730 31.823 -0.035 0.000 1.001 175 V HN 0.654 nan 8.190 nan 0.000 0.476 176 L N 4.620 125.824 121.223 -0.031 0.000 2.395 176 L HA 0.410 4.752 4.340 0.004 0.000 0.269 176 L C 0.513 177.367 176.870 -0.026 0.000 1.133 176 L CA -0.084 54.740 54.840 -0.027 0.000 0.812 176 L CB 0.803 42.845 42.059 -0.029 0.000 1.125 176 L HN 0.629 nan 8.230 nan 0.000 0.452 177 E N 2.287 122.474 120.200 -0.022 0.000 2.092 177 E HA 0.456 4.808 4.350 0.004 0.000 0.271 177 E C -1.141 175.447 176.600 -0.020 0.000 0.919 177 E CA -0.364 56.023 56.400 -0.020 0.000 0.760 177 E CB 1.655 31.345 29.700 -0.017 0.000 1.106 177 E HN 0.390 nan 8.360 nan 0.000 0.408 178 V N 1.090 120.992 119.914 -0.021 0.000 3.114 178 V HA 0.660 4.782 4.120 0.004 0.000 0.308 178 V C -2.587 173.496 176.094 -0.018 0.000 1.168 178 V CA -2.244 60.044 62.300 -0.020 0.000 1.015 178 V CB 1.506 33.315 31.823 -0.024 0.000 1.050 178 V HN 0.487 nan 8.190 nan 0.000 0.433 179 P HA 0.197 nan 4.420 nan 0.000 0.271 179 P C 0.636 177.928 177.300 -0.012 0.000 1.216 179 P CA -0.267 62.825 63.100 -0.012 0.000 0.776 179 P CB 1.003 32.698 31.700 -0.009 0.000 0.881 180 K N 3.711 124.104 120.400 -0.011 0.000 2.293 180 K HA -0.201 4.121 4.320 0.004 0.000 0.204 180 K C 0.956 177.551 176.600 -0.008 0.000 1.045 180 K CA 1.739 58.019 56.287 -0.011 0.000 0.933 180 K CB -0.690 31.805 32.500 -0.009 0.000 0.736 180 K HN 0.549 nan 8.250 nan 0.000 0.463 181 E N 1.056 121.254 120.200 -0.005 0.000 2.418 181 E HA -0.016 4.337 4.350 0.004 0.000 0.197 181 E C 0.284 176.884 176.600 -0.001 0.000 1.026 181 E CA 0.193 56.593 56.400 0.000 0.000 0.862 181 E CB -0.256 29.446 29.700 0.004 0.000 0.799 181 E HN 0.109 nan 8.360 nan 0.000 0.518 182 V N 1.756 121.664 119.914 -0.009 0.000 2.398 182 V HA 0.483 4.606 4.120 0.004 0.000 0.286 182 V C 0.203 176.281 176.094 -0.026 0.000 1.026 182 V CA -0.788 61.503 62.300 -0.016 0.000 0.868 182 V CB 1.382 33.193 31.823 -0.020 0.000 0.982 182 V HN 0.248 nan 8.190 nan 0.000 0.443 183 A N 5.023 127.823 122.820 -0.034 0.000 2.354 183 A HA 0.753 5.075 4.320 0.004 0.000 0.269 183 A C -0.460 177.085 177.584 -0.065 0.000 1.109 183 A CA -0.302 51.706 52.037 -0.050 0.000 0.800 183 A CB 0.799 19.763 19.000 -0.061 0.000 1.045 183 A HN 0.706 nan 8.150 nan 0.000 0.489 184 V N 1.840 121.713 119.914 -0.069 0.000 2.709 184 V HA 0.586 4.708 4.120 0.004 0.000 0.308 184 V C -0.633 175.402 176.094 -0.098 0.000 1.062 184 V CA -0.482 61.770 62.300 -0.080 0.000 0.901 184 V CB 1.860 33.644 31.823 -0.065 0.000 1.003 184 V HN 1.027 nan 8.190 nan 0.000 0.425 185 E N 3.307 123.431 120.200 -0.127 0.000 2.263 185 E HA 0.460 4.812 4.350 0.004 0.000 0.268 185 E C -1.113 175.370 176.600 -0.194 0.000 0.884 185 E CA -0.470 55.840 56.400 -0.150 0.000 0.766 185 E CB 1.385 30.985 29.700 -0.167 0.000 1.196 185 E HN 0.659 nan 8.360 nan 0.000 0.416 186 N N 2.450 121.042 118.700 -0.179 0.000 2.473 186 N HA 0.420 5.162 4.740 0.004 0.000 0.291 186 N C -1.145 174.210 175.510 -0.258 0.000 1.083 186 N CA -0.447 52.478 53.050 -0.209 0.000 0.951 186 N CB 1.926 40.332 38.487 -0.136 0.000 1.164 186 N HN 0.182 nan 8.380 nan 0.000 0.480 187 V N 1.618 121.315 119.914 -0.361 0.000 2.380 187 V HA 0.184 4.306 4.120 0.004 0.000 0.286 187 V C -0.581 175.427 176.094 -0.143 0.000 1.015 187 V CA -0.671 61.433 62.300 -0.328 0.000 0.834 187 V CB 1.422 32.849 31.823 -0.659 0.000 1.009 187 V HN 0.535 nan 8.190 nan 0.000 0.428 188 D N 3.863 124.232 120.400 -0.051 0.000 2.438 188 D HA 0.231 4.873 4.640 0.004 0.000 0.257 188 D C 0.681 176.998 176.300 0.028 0.000 1.148 188 D CA -0.565 53.427 54.000 -0.013 0.000 0.902 188 D CB 1.218 41.979 40.800 -0.065 0.000 1.062 188 D HN 0.401 nan 8.370 nan 0.000 0.518 189 F N 3.078 123.035 119.950 0.012 0.000 2.259 189 F HA 0.030 4.560 4.527 0.005 0.000 0.298 189 F C 1.257 177.064 175.800 0.012 0.000 1.088 189 F CA 0.607 58.616 58.000 0.014 0.000 1.358 189 F CB -0.297 38.720 39.000 0.029 0.000 1.040 189 F HN 0.240 nan 8.300 nan 0.000 0.505 190 L N 0.774 121.448 121.223 -0.915 0.000 2.056 190 L HA -0.112 4.231 4.340 0.004 0.000 0.207 190 L C 2.991 179.692 176.870 -0.282 0.000 1.078 190 L CA 1.155 55.565 54.840 -0.717 0.000 0.749 190 L CB -1.110 40.578 42.059 -0.618 0.000 0.901 190 L HN 0.364 nan 8.230 nan 0.000 0.433 191 A N 0.261 122.967 122.820 -0.190 0.000 1.902 191 A HA -0.125 4.197 4.320 0.004 0.000 0.217 191 A C 2.399 179.953 177.584 -0.050 0.000 1.181 191 A CA 1.675 53.652 52.037 -0.101 0.000 0.623 191 A CB -1.256 17.696 19.000 -0.080 0.000 0.818 191 A HN 0.439 nan 8.150 nan 0.000 0.443 192 G N -0.183 108.602 108.800 -0.025 0.000 2.440 192 G HA2 -0.209 3.753 3.960 0.004 0.000 0.218 192 G HA3 -0.209 3.753 3.960 0.004 0.000 0.218 192 G C 1.576 176.502 174.900 0.044 0.000 1.154 192 G CA 1.060 46.177 45.100 0.029 0.000 0.767 192 G HN 0.422 nan 8.290 nan 0.000 0.552 193 L N 0.340 121.580 121.223 0.029 0.000 2.017 193 L HA -0.111 4.231 4.340 0.004 0.000 0.208 193 L C 3.232 180.120 176.870 0.031 0.000 1.073 193 L CA 1.771 56.637 54.840 0.043 0.000 0.745 193 L CB -0.733 41.339 42.059 0.022 0.000 0.894 193 L HN 0.217 nan 8.230 nan 0.000 0.432 194 T N -0.963 113.590 114.554 -0.002 0.000 2.788 194 T HA -0.166 4.186 4.350 0.004 0.000 0.268 194 T C 1.969 176.707 174.700 0.063 0.000 1.044 194 T CA 0.998 63.106 62.100 0.014 0.000 1.139 194 T CB -0.164 68.689 68.868 -0.025 0.000 0.867 194 T HN 0.281 nan 8.240 nan 0.000 0.454 195 R N 0.444 120.981 120.500 0.062 0.000 2.092 195 R HA 0.084 4.426 4.340 0.004 0.000 0.231 195 R C 2.407 178.815 176.300 0.180 0.000 1.119 195 R CA 0.856 57.029 56.100 0.121 0.000 0.970 195 R CB -0.495 29.863 30.300 0.097 0.000 0.864 195 R HN 0.377 nan 8.270 nan 0.000 0.440 196 L N 0.091 121.389 121.223 0.125 0.000 2.093 196 L HA -0.177 4.165 4.340 0.004 0.000 0.208 196 L C 2.695 179.632 176.870 0.110 0.000 1.085 196 L CA 1.109 56.019 54.840 0.117 0.000 0.755 196 L CB -0.440 41.669 42.059 0.084 0.000 0.904 196 L HN 0.223 nan 8.230 nan 0.000 0.435 197 S N 0.027 115.787 115.700 0.100 0.000 2.353 197 S HA -0.274 4.199 4.470 0.004 0.000 0.222 197 S C 2.023 176.673 174.600 0.083 0.000 1.035 197 S CA 1.541 59.786 58.200 0.076 0.000 1.025 197 S CB -0.426 62.815 63.200 0.067 0.000 0.902 197 S HN 0.391 nan 8.310 nan 0.000 0.440 198 F N 2.269 122.217 119.950 -0.004 0.000 2.126 198 F HA 0.003 4.532 4.527 0.003 0.000 0.299 198 F C 2.370 178.187 175.800 0.028 0.000 1.096 198 F CA 1.354 59.331 58.000 -0.037 0.000 1.255 198 F CB -0.916 38.025 39.000 -0.098 0.000 0.997 198 F HN 0.302 nan 8.300 nan 0.000 0.479 199 A N 0.615 123.567 122.820 0.221 0.000 1.877 199 A HA -0.167 4.155 4.320 0.004 0.000 0.216 199 A C 2.284 179.911 177.584 0.073 0.000 1.186 199 A CA 2.006 54.187 52.037 0.240 0.000 0.620 199 A CB -1.240 17.925 19.000 0.276 0.000 0.822 199 A HN 0.488 nan 8.150 nan 0.000 0.443 200 I N -0.914 119.679 120.570 0.038 0.000 2.286 200 I HA -0.204 3.968 4.170 0.004 0.000 0.248 200 I C 1.996 178.086 176.117 -0.044 0.000 1.115 200 I CA 0.739 62.044 61.300 0.007 0.000 1.392 200 I CB -0.175 37.834 38.000 0.015 0.000 1.065 200 I HN 0.207 nan 8.210 nan 0.000 0.418 201 L N 0.024 121.180 121.223 -0.112 0.000 2.395 201 L HA 0.019 4.361 4.340 0.004 0.000 0.218 201 L C 0.717 177.451 176.870 -0.227 0.000 1.130 201 L CA 1.421 56.160 54.840 -0.167 0.000 0.826 201 L CB -0.610 41.324 42.059 -0.208 0.000 0.941 201 L HN 0.248 nan 8.230 nan 0.000 0.451 202 N N -0.090 118.453 118.700 -0.262 0.000 2.757 202 N HA 0.177 4.919 4.740 0.004 0.000 0.296 202 N C -1.915 173.624 175.510 0.048 0.000 1.874 202 N CA -0.787 52.147 53.050 -0.192 0.000 0.885 202 N CB 1.231 39.412 38.487 -0.510 0.000 1.242 202 N HN 0.099 nan 8.380 nan 0.000 0.488 203 P HA -0.240 nan 4.420 nan 0.000 0.215 203 P C 1.518 178.862 177.300 0.073 0.000 1.157 203 P CA 1.830 64.961 63.100 0.052 0.000 0.874 203 P CB 0.440 32.152 31.700 0.020 0.000 0.790 204 K N 0.048 120.492 120.400 0.073 0.000 2.020 204 K HA -0.210 4.113 4.320 0.004 0.000 0.212 204 K C 1.988 178.662 176.600 0.124 0.000 1.050 204 K CA 2.136 58.470 56.287 0.078 0.000 0.929 204 K CB -2.317 30.228 32.500 0.074 0.000 0.714 204 K HN 0.310 nan 8.250 nan 0.000 0.443 205 W N 1.543 122.836 121.300 -0.013 0.000 2.338 205 W HA -0.093 4.569 4.660 0.004 0.000 0.304 205 W C 1.377 177.919 176.519 0.037 0.000 1.212 205 W CA 1.525 58.883 57.345 0.023 0.000 1.264 205 W CB 0.023 29.509 29.460 0.043 0.000 1.142 205 W HN 0.377 nan 8.180 nan 0.000 0.512 206 R N 0.000 120.549 120.500 0.082 0.000 2.786 206 R HA 0.000 4.342 4.340 0.004 0.000 0.208 206 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 206 R CB 0.000 30.340 30.300 0.066 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535