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 2ft0_1_B DATA FIRST_RESID 3 DATA SEQUENCE VRASIEPLTW ENAFFGVNSA IVRITSEAPL LTPDALAPWS RVQAKIAASN DATA SEQUENCE TGELDALQQL GFSLVEGEVD LALPVNNVSD SGAVVAQETD IPALRQLASA DATA SEQUENCE AFAQSRFRAP WYAPDASGRF YAQWIENAVR GTFDHQCLIL RAASGDIRGY DATA SEQUENCE VSLRELNATD ARIGLLAGRG AGAELMQTAL NWAYARGKTT LRVATQMGNT DATA SEQUENCE AALKRYIQSG ANVESTAYWL YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.002 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 4 R N 4.380 124.878 120.500 -0.004 0.000 2.514 4 R HA 0.946 5.286 4.340 -0.000 0.000 0.301 4 R C -0.529 175.769 176.300 -0.005 0.000 0.962 4 R CA -0.078 56.025 56.100 0.004 0.000 0.882 4 R CB 2.085 32.388 30.300 0.004 0.000 1.143 4 R HN 1.169 nan 8.270 nan 0.000 0.452 5 A N 1.189 124.012 122.820 0.005 0.000 2.594 5 A HA 0.437 4.757 4.320 -0.000 0.000 0.296 5 A C -0.692 176.901 177.584 0.014 0.000 1.061 5 A CA -0.852 51.184 52.037 -0.002 0.000 0.689 5 A CB 1.558 20.547 19.000 -0.019 0.000 1.280 5 A HN 0.718 nan 8.150 nan 0.000 0.406 6 S N 0.738 116.444 115.700 0.009 0.000 2.601 6 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 6 S C -0.238 174.365 174.600 0.004 0.000 1.305 6 S CA -0.310 57.901 58.200 0.018 0.000 1.022 6 S CB 0.467 63.677 63.200 0.016 0.000 0.940 6 S HN 0.623 nan 8.310 nan 0.000 0.525 7 I N 1.885 122.460 120.570 0.008 0.000 2.410 7 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 7 I C -0.540 175.529 176.117 -0.080 0.000 1.009 7 I CA -0.439 60.820 61.300 -0.069 0.000 1.111 7 I CB 1.598 39.567 38.000 -0.051 0.000 1.262 7 I HN 0.581 nan 8.210 nan 0.000 0.443 8 E N 7.418 127.530 120.200 -0.147 0.000 2.293 8 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 8 E C -2.580 173.919 176.600 -0.167 0.000 0.879 8 E CA -2.096 54.256 56.400 -0.081 0.000 0.756 8 E CB 2.291 31.989 29.700 -0.003 0.000 1.208 8 E HN 0.204 nan 8.360 nan 0.000 0.428 9 P HA 0.103 nan 4.420 nan 0.000 0.268 9 P C -0.052 177.280 177.300 0.053 0.000 1.205 9 P CA -0.106 62.996 63.100 0.002 0.000 0.771 9 P CB 0.651 32.499 31.700 0.246 0.000 0.858 10 L N 3.229 124.501 121.223 0.081 0.000 2.387 10 L HA 0.086 4.426 4.340 -0.000 0.000 0.267 10 L C 1.694 178.688 176.870 0.206 0.000 1.197 10 L CA -0.052 54.880 54.840 0.153 0.000 1.070 10 L CB -0.637 41.529 42.059 0.179 0.000 1.349 10 L HN 0.386 nan 8.230 nan 0.000 0.422 11 T N -0.220 114.447 114.554 0.189 0.000 2.684 11 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 11 T C 1.419 176.232 174.700 0.187 0.000 1.036 11 T CA 1.645 63.850 62.100 0.175 0.000 1.148 11 T CB -0.201 68.754 68.868 0.146 0.000 0.863 11 T HN 0.708 nan 8.240 nan 0.000 0.436 12 W N 1.893 123.224 121.300 0.052 0.000 2.333 12 W HA -0.121 4.539 4.660 -0.000 0.000 0.316 12 W C 2.308 178.849 176.519 0.037 0.000 1.215 12 W CA 1.380 58.737 57.345 0.021 0.000 1.278 12 W CB -0.145 29.302 29.460 -0.022 0.000 1.154 12 W HN 0.302 nan 8.180 nan 0.000 0.486 13 E N -0.291 120.201 120.200 0.487 0.000 2.110 13 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 13 E C 1.785 178.548 176.600 0.272 0.000 0.988 13 E CA 1.646 58.282 56.400 0.393 0.000 0.804 13 E CB -0.562 29.445 29.700 0.512 0.000 0.745 13 E HN 0.534 nan 8.360 nan 0.000 0.458 14 N N 0.413 119.256 118.700 0.238 0.000 2.120 14 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 14 N C 1.904 177.461 175.510 0.077 0.000 1.024 14 N CA 0.842 54.012 53.050 0.201 0.000 0.852 14 N CB -0.110 38.490 38.487 0.188 0.000 1.003 14 N HN 0.089 nan 8.380 nan 0.000 0.424 15 A N 0.648 123.443 122.820 -0.041 0.000 1.930 15 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 15 A C 1.923 179.363 177.584 -0.241 0.000 1.175 15 A CA 0.871 52.820 52.037 -0.146 0.000 0.627 15 A CB -0.702 18.170 19.000 -0.213 0.000 0.815 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 F N -0.855 118.748 119.950 -0.579 0.000 2.163 16 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 16 F C 1.630 177.162 175.800 -0.446 0.000 1.094 16 F CA 1.427 58.988 58.000 -0.730 0.000 1.290 16 F CB -0.079 38.143 39.000 -1.296 0.000 1.017 16 F HN 0.194 nan 8.300 nan 0.000 0.483 17 F N 0.480 120.429 119.950 -0.001 0.000 2.619 17 F HA 0.321 4.848 4.527 -0.000 0.000 0.293 17 F C 1.840 177.639 175.800 -0.002 0.000 1.119 17 F CA 0.519 58.530 58.000 0.018 0.000 1.445 17 F CB -0.780 38.354 39.000 0.223 0.000 1.119 17 F HN 0.032 nan 8.300 nan 0.000 0.573 18 G N 1.526 110.412 108.800 0.143 0.000 2.326 18 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.286 18 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.286 18 G C -0.263 174.722 174.900 0.142 0.000 1.096 18 G CA 0.184 45.338 45.100 0.090 0.000 1.003 18 G HN 0.630 nan 8.290 nan 0.000 0.503 19 V N -2.862 117.174 119.914 0.203 0.000 3.102 19 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 19 V C -0.072 176.138 176.094 0.193 0.000 1.135 19 V CA -1.322 61.091 62.300 0.188 0.000 1.022 19 V CB 2.330 34.291 31.823 0.231 0.000 1.056 19 V HN 0.501 nan 8.190 nan 0.000 0.436 20 N N 1.944 120.752 118.700 0.181 0.000 2.955 20 N HA 0.501 5.240 4.740 -0.000 0.000 0.242 20 N C -0.430 175.307 175.510 0.377 0.000 1.123 20 N CA 0.247 53.446 53.050 0.250 0.000 0.949 20 N CB 0.486 39.066 38.487 0.155 0.000 1.214 20 N HN 1.134 nan 8.380 nan 0.000 0.504 21 S N 1.185 117.093 115.700 0.346 0.000 2.568 21 S HA 0.933 5.403 4.470 -0.000 0.000 0.302 21 S C -0.495 174.120 174.600 0.026 0.000 1.082 21 S CA -0.788 57.549 58.200 0.228 0.000 1.009 21 S CB 1.952 65.266 63.200 0.190 0.000 1.069 21 S HN 0.481 nan 8.310 nan 0.000 0.500 22 A N 1.298 123.956 122.820 -0.270 0.000 2.527 22 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 22 A C -1.233 176.198 177.584 -0.255 0.000 1.117 22 A CA -0.922 50.786 52.037 -0.549 0.000 0.723 22 A CB 1.223 19.314 19.000 -1.516 0.000 1.313 22 A HN 1.078 nan 8.150 nan 0.000 0.411 23 I N 0.737 121.202 120.570 -0.175 0.000 2.569 23 I HA 0.572 4.742 4.170 -0.000 0.000 0.296 23 I C -1.122 174.972 176.117 -0.039 0.000 1.028 23 I CA -0.938 60.353 61.300 -0.016 0.000 1.082 23 I CB 1.876 39.929 38.000 0.088 0.000 1.264 23 I HN 0.409 nan 8.210 nan 0.000 0.429 24 V N 7.635 127.556 119.914 0.012 0.000 2.546 24 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 24 V C -0.056 176.018 176.094 -0.033 0.000 1.050 24 V CA -0.321 61.969 62.300 -0.016 0.000 0.981 24 V CB 1.337 33.146 31.823 -0.023 0.000 0.990 24 V HN 0.645 nan 8.190 nan 0.000 0.474 25 R N 5.149 125.628 120.500 -0.034 0.000 2.468 25 R HA 0.494 4.834 4.340 -0.000 0.000 0.302 25 R C -1.093 175.182 176.300 -0.040 0.000 1.041 25 R CA -0.567 55.509 56.100 -0.038 0.000 0.899 25 R CB 1.718 32.006 30.300 -0.020 0.000 1.167 25 R HN 0.593 nan 8.270 nan 0.000 0.483 26 I N 3.280 123.814 120.570 -0.060 0.000 2.452 26 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 26 I C 0.042 176.134 176.117 -0.041 0.000 1.079 26 I CA 0.649 61.916 61.300 -0.055 0.000 1.387 26 I CB 0.953 38.907 38.000 -0.077 0.000 1.404 26 I HN 0.510 nan 8.210 nan 0.000 0.522 27 T N 1.747 116.285 114.554 -0.027 0.000 2.889 27 T HA 0.105 4.455 4.350 -0.000 0.000 0.315 27 T C 0.810 175.502 174.700 -0.013 0.000 1.291 27 T CA -0.609 61.479 62.100 -0.020 0.000 1.028 27 T CB 1.734 70.593 68.868 -0.014 0.000 1.235 27 T HN 0.622 nan 8.240 nan 0.000 0.491 28 S N 0.632 116.325 115.700 -0.012 0.000 2.399 28 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 28 S C 1.205 175.804 174.600 -0.002 0.000 1.022 28 S CA 0.979 59.174 58.200 -0.007 0.000 0.983 28 S CB -0.327 62.868 63.200 -0.008 0.000 0.803 28 S HN 0.714 nan 8.310 nan 0.000 0.480 29 E N 1.267 121.467 120.200 -0.000 0.000 2.478 29 E HA 0.343 4.692 4.350 -0.000 0.000 0.194 29 E C 0.878 177.483 176.600 0.009 0.000 1.045 29 E CA 0.246 56.648 56.400 0.004 0.000 0.868 29 E CB 0.257 29.960 29.700 0.004 0.000 0.885 29 E HN 0.685 nan 8.360 nan 0.000 0.505 30 A N 2.614 125.439 122.820 0.008 0.000 2.296 30 A HA 0.344 4.664 4.320 -0.000 0.000 0.264 30 A C -2.299 175.296 177.584 0.020 0.000 1.097 30 A CA -1.111 50.935 52.037 0.014 0.000 0.811 30 A CB -0.168 18.839 19.000 0.011 0.000 1.072 30 A HN -0.131 nan 8.150 nan 0.000 0.495 31 P HA 0.256 nan 4.420 nan 0.000 0.272 31 P C -0.585 176.736 177.300 0.034 0.000 1.230 31 P CA -0.281 62.839 63.100 0.033 0.000 0.788 31 P CB 0.254 31.980 31.700 0.044 0.000 0.949 32 L N 1.268 122.512 121.223 0.035 0.000 2.540 32 L HA -0.030 4.310 4.340 -0.000 0.000 0.276 32 L C 0.735 177.635 176.870 0.050 0.000 1.212 32 L CA -0.233 54.628 54.840 0.036 0.000 0.893 32 L CB -0.224 41.857 42.059 0.035 0.000 1.138 32 L HN 0.287 nan 8.230 nan 0.000 0.491 33 L N 4.779 126.033 121.223 0.050 0.000 2.325 33 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 33 L C 0.341 177.262 176.870 0.086 0.000 1.089 33 L CA 0.430 55.313 54.840 0.073 0.000 0.836 33 L CB 0.745 42.842 42.059 0.064 0.000 1.184 33 L HN 0.726 nan 8.230 nan 0.000 0.444 34 T N 1.938 116.551 114.554 0.100 0.000 2.916 34 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 34 T C -2.162 172.603 174.700 0.108 0.000 1.055 34 T CA -1.797 60.358 62.100 0.093 0.000 1.009 34 T CB 1.679 70.591 68.868 0.074 0.000 1.118 34 T HN 0.280 nan 8.240 nan 0.000 0.497 35 P HA -0.069 nan 4.420 nan 0.000 0.216 35 P C 0.929 178.281 177.300 0.085 0.000 1.153 35 P CA 1.064 64.216 63.100 0.087 0.000 0.858 35 P CB 0.009 31.748 31.700 0.065 0.000 0.789 36 D N -0.680 119.765 120.400 0.075 0.000 2.104 36 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 36 D C 2.031 178.387 176.300 0.095 0.000 0.994 36 D CA 1.723 55.764 54.000 0.069 0.000 0.830 36 D CB -0.879 39.954 40.800 0.055 0.000 0.959 36 D HN 0.060 nan 8.370 nan 0.000 0.452 37 A N 0.208 123.099 122.820 0.119 0.000 1.933 37 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 37 A C 2.329 180.068 177.584 0.258 0.000 1.175 37 A CA 0.940 53.078 52.037 0.168 0.000 0.628 37 A CB -0.639 18.453 19.000 0.153 0.000 0.814 37 A HN 0.232 nan 8.150 nan 0.000 0.444 38 L N -1.017 120.342 121.223 0.227 0.000 2.240 38 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 38 L C 2.963 179.999 176.870 0.278 0.000 1.106 38 L CA 0.593 55.601 54.840 0.281 0.000 0.793 38 L CB -0.482 41.679 42.059 0.171 0.000 0.927 38 L HN 0.390 nan 8.230 nan 0.000 0.446 39 A N 1.398 124.312 122.820 0.157 0.000 1.903 39 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 39 A C 0.231 177.844 177.584 0.048 0.000 1.191 39 A CA 2.192 54.279 52.037 0.084 0.000 0.638 39 A CB -1.922 17.105 19.000 0.045 0.000 0.823 39 A HN 0.380 nan 8.150 nan 0.000 0.451 40 P HA -0.018 nan 4.420 nan 0.000 0.236 40 P C -0.307 176.874 177.300 -0.197 0.000 1.177 40 P CA 0.117 63.118 63.100 -0.164 0.000 0.773 40 P CB -0.185 31.337 31.700 -0.297 0.000 0.878 41 W N 1.112 122.419 121.300 0.011 0.000 2.266 41 W HA 0.148 4.808 4.660 -0.000 0.000 0.317 41 W C 1.714 178.231 176.519 -0.004 0.000 1.310 41 W CA -0.144 57.209 57.345 0.013 0.000 1.207 41 W CB 0.137 29.611 29.460 0.024 0.000 1.199 41 W HN -0.166 nan 8.180 nan 0.000 0.544 42 S N 1.421 117.257 115.700 0.226 0.000 2.368 42 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 42 S C 0.722 175.381 174.600 0.099 0.000 1.030 42 S CA 0.966 59.235 58.200 0.116 0.000 0.999 42 S CB -0.189 63.060 63.200 0.082 0.000 0.844 42 S HN 0.404 nan 8.310 nan 0.000 0.459 43 R N 0.047 120.625 120.500 0.131 0.000 2.604 43 R HA 0.578 4.918 4.340 -0.000 0.000 0.281 43 R C -2.060 174.251 176.300 0.019 0.000 1.020 43 R CA -0.262 55.855 56.100 0.028 0.000 0.899 43 R CB 1.568 31.809 30.300 -0.098 0.000 1.205 43 R HN -0.036 nan 8.270 nan 0.000 0.450 44 V N 3.874 123.763 119.914 -0.040 0.000 2.656 44 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 44 V C -0.619 175.530 176.094 0.091 0.000 1.051 44 V CA -0.846 61.437 62.300 -0.027 0.000 0.893 44 V CB 1.985 33.804 31.823 -0.006 0.000 0.999 44 V HN 0.726 nan 8.190 nan 0.000 0.426 45 Q N 2.070 121.960 119.800 0.150 0.000 2.345 45 Q HA 0.876 5.216 4.340 -0.000 0.000 0.268 45 Q C -0.688 175.562 176.000 0.418 0.000 1.054 45 Q CA -0.763 55.242 55.803 0.336 0.000 0.835 45 Q CB 2.735 31.587 28.738 0.190 0.000 1.339 45 Q HN 0.940 nan 8.270 nan 0.000 0.447 46 A N 1.911 124.987 122.820 0.427 0.000 2.455 46 A HA 0.592 4.912 4.320 -0.000 0.000 0.300 46 A C -1.544 175.986 177.584 -0.090 0.000 1.040 46 A CA -0.663 51.402 52.037 0.047 0.000 0.697 46 A CB 1.635 20.439 19.000 -0.326 0.000 1.265 46 A HN 0.571 nan 8.150 nan 0.000 0.407 47 K N 2.792 122.941 120.400 -0.418 0.000 2.376 47 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 47 K C -1.103 175.226 176.600 -0.452 0.000 0.939 47 K CA -0.512 55.300 56.287 -0.792 0.000 0.809 47 K CB 0.953 32.550 32.500 -1.505 0.000 1.121 47 K HN 0.811 nan 8.250 nan 0.000 0.425 48 I N 0.290 120.652 120.570 -0.348 0.000 2.828 48 I HA 0.606 4.776 4.170 -0.000 0.000 0.302 48 I C -0.324 175.654 176.117 -0.232 0.000 1.101 48 I CA -1.288 59.875 61.300 -0.228 0.000 1.031 48 I CB 2.072 39.988 38.000 -0.140 0.000 1.231 48 I HN 0.602 nan 8.210 nan 0.000 0.427 49 A N 3.230 125.934 122.820 -0.193 0.000 2.511 49 A HA 0.501 4.821 4.320 -0.000 0.000 0.242 49 A C 1.300 178.756 177.584 -0.215 0.000 1.069 49 A CA 0.352 52.268 52.037 -0.202 0.000 0.763 49 A CB 0.455 19.370 19.000 -0.143 0.000 1.001 49 A HN 1.193 nan 8.150 nan 0.000 0.498 50 A N 2.035 124.638 122.820 -0.360 0.000 2.121 50 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 50 A C 2.214 179.729 177.584 -0.115 0.000 1.154 50 A CA 1.889 53.640 52.037 -0.477 0.000 0.679 50 A CB -0.687 17.848 19.000 -0.774 0.000 0.795 50 A HN 1.615 nan 8.150 nan 0.000 0.458 51 S N -0.385 115.254 115.700 -0.102 0.000 2.522 51 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 51 S C 0.819 175.407 174.600 -0.019 0.000 0.986 51 S CA 0.341 58.515 58.200 -0.044 0.000 0.929 51 S CB -0.346 62.822 63.200 -0.054 0.000 0.769 51 S HN 0.436 nan 8.310 nan 0.000 0.529 52 N N 2.967 121.653 118.700 -0.023 0.000 2.868 52 N HA 0.127 4.867 4.740 -0.000 0.000 0.252 52 N C 1.041 176.556 175.510 0.008 0.000 1.130 52 N CA 0.467 53.506 53.050 -0.018 0.000 1.026 52 N CB 0.882 39.344 38.487 -0.042 0.000 1.335 52 N HN 0.540 nan 8.380 nan 0.000 0.516 53 T N -1.390 113.173 114.554 0.015 0.000 2.951 53 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 53 T C 1.910 176.612 174.700 0.003 0.000 1.073 53 T CA 1.002 63.115 62.100 0.020 0.000 1.134 53 T CB -0.218 68.661 68.868 0.018 0.000 0.884 53 T HN 0.282 nan 8.240 nan 0.000 0.479 54 G N 1.466 110.263 108.800 -0.005 0.000 2.446 54 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 54 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 54 G C 1.532 176.421 174.900 -0.019 0.000 1.168 54 G CA 0.741 45.834 45.100 -0.011 0.000 0.771 54 G HN 0.611 nan 8.290 nan 0.000 0.551 55 E N -0.364 119.819 120.200 -0.029 0.000 2.106 55 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 55 E C 2.394 178.962 176.600 -0.054 0.000 0.984 55 E CA 0.576 56.945 56.400 -0.053 0.000 0.806 55 E CB -0.160 29.497 29.700 -0.071 0.000 0.750 55 E HN 0.325 nan 8.360 nan 0.000 0.458 56 L N 1.880 123.089 121.223 -0.025 0.000 1.989 56 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 56 L C 1.536 178.395 176.870 -0.019 0.000 1.071 56 L CA 2.009 56.836 54.840 -0.021 0.000 0.749 56 L CB -0.442 41.618 42.059 0.001 0.000 0.890 56 L HN -0.023 nan 8.230 nan 0.000 0.431 57 D N -0.066 120.329 120.400 -0.009 0.000 2.097 57 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 57 D C 2.201 178.506 176.300 0.010 0.000 0.989 57 D CA 1.655 55.656 54.000 0.002 0.000 0.827 57 D CB -0.364 40.437 40.800 0.003 0.000 0.966 57 D HN 0.515 nan 8.370 nan 0.000 0.456 58 A N 0.633 123.451 122.820 -0.003 0.000 1.908 58 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 58 A C 2.405 179.998 177.584 0.016 0.000 1.181 58 A CA 1.022 53.061 52.037 0.003 0.000 0.627 58 A CB -0.764 18.227 19.000 -0.015 0.000 0.818 58 A HN 0.216 nan 8.150 nan 0.000 0.445 59 L N -1.055 120.151 121.223 -0.028 0.000 2.109 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 59 L C 2.814 179.791 176.870 0.179 0.000 1.086 59 L CA 1.146 55.966 54.840 -0.034 0.000 0.760 59 L CB -0.520 41.344 42.059 -0.326 0.000 0.910 59 L HN 0.479 nan 8.230 nan 0.000 0.437 60 Q N -0.419 119.447 119.800 0.110 0.000 2.170 60 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 60 Q C 1.869 177.943 176.000 0.123 0.000 0.976 60 Q CA 0.924 56.805 55.803 0.130 0.000 0.858 60 Q CB 0.003 28.781 28.738 0.066 0.000 0.907 60 Q HN 0.461 nan 8.270 nan 0.000 0.433 61 Q N -0.114 119.745 119.800 0.099 0.000 2.482 61 Q HA 0.036 4.376 4.340 -0.000 0.000 0.209 61 Q C 0.882 176.950 176.000 0.113 0.000 0.961 61 Q CA 0.667 56.521 55.803 0.086 0.000 0.945 61 Q CB 0.444 29.217 28.738 0.058 0.000 1.012 61 Q HN 0.384 nan 8.270 nan 0.000 0.515 62 L N -1.055 120.277 121.223 0.183 0.000 3.066 62 L HA 0.288 4.628 4.340 -0.000 0.000 0.265 62 L C 0.788 177.793 176.870 0.226 0.000 1.232 62 L CA 0.052 55.027 54.840 0.225 0.000 1.031 62 L CB 0.587 42.827 42.059 0.302 0.000 1.379 62 L HN 0.208 nan 8.230 nan 0.000 0.563 63 G N -0.460 108.445 108.800 0.174 0.000 2.143 63 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.249 63 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.249 63 G C 0.084 175.009 174.900 0.042 0.000 0.981 63 G CA -0.341 44.805 45.100 0.077 0.000 0.665 63 G HN 0.165 nan 8.290 nan 0.000 0.528 64 F N 1.517 121.515 119.950 0.080 0.000 2.389 64 F HA 0.633 5.160 4.527 -0.000 0.000 0.337 64 F C 0.999 176.843 175.800 0.072 0.000 1.112 64 F CA 0.096 58.145 58.000 0.081 0.000 1.192 64 F CB 1.685 40.716 39.000 0.052 0.000 1.185 64 F HN 0.027 nan 8.300 nan 0.000 0.552 65 S N 2.501 118.347 115.700 0.244 0.000 2.536 65 S HA 0.472 4.942 4.470 -0.000 0.000 0.298 65 S C -1.110 173.517 174.600 0.046 0.000 1.083 65 S CA -0.721 57.584 58.200 0.175 0.000 0.995 65 S CB 1.799 65.195 63.200 0.327 0.000 1.058 65 S HN 0.494 nan 8.310 nan 0.000 0.488 66 L N 3.573 124.798 121.223 0.003 0.000 2.499 66 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 66 L C 0.592 177.389 176.870 -0.122 0.000 1.195 66 L CA 0.823 55.613 54.840 -0.084 0.000 0.882 66 L CB 0.334 42.327 42.059 -0.109 0.000 1.133 66 L HN 0.583 nan 8.230 nan 0.000 0.483 67 V N 3.547 123.279 119.914 -0.303 0.000 2.599 67 V HA 0.231 4.351 4.120 -0.000 0.000 0.237 67 V C 0.357 176.353 176.094 -0.162 0.000 1.081 67 V CA 1.055 63.108 62.300 -0.411 0.000 1.107 67 V CB -0.289 30.869 31.823 -1.108 0.000 0.808 67 V HN 0.971 nan 8.190 nan 0.000 0.486 68 E N -0.733 119.418 120.200 -0.083 0.000 2.416 68 E HA 0.531 4.881 4.350 -0.000 0.000 0.280 68 E C -0.617 176.089 176.600 0.177 0.000 1.055 68 E CA -0.531 55.894 56.400 0.042 0.000 0.825 68 E CB 1.473 31.181 29.700 0.013 0.000 1.312 68 E HN 0.169 nan 8.360 nan 0.000 0.452 69 G N 0.583 109.502 108.800 0.198 0.000 2.412 69 G HA2 0.534 4.494 3.960 -0.000 0.000 0.318 69 G HA3 0.534 4.494 3.960 -0.000 0.000 0.318 69 G C -0.962 173.996 174.900 0.097 0.000 1.146 69 G CA -0.339 44.884 45.100 0.205 0.000 0.882 69 G HN 0.306 nan 8.290 nan 0.000 0.501 70 E N -0.503 119.707 120.200 0.017 0.000 2.266 70 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 70 E C -0.855 175.724 176.600 -0.034 0.000 0.879 70 E CA -0.566 55.850 56.400 0.026 0.000 0.762 70 E CB 2.266 31.998 29.700 0.053 0.000 1.199 70 E HN 0.238 nan 8.360 nan 0.000 0.422 71 V N 2.382 122.295 119.914 -0.000 0.000 2.495 71 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 71 V C -0.700 175.394 176.094 0.001 0.000 1.031 71 V CA -0.928 61.365 62.300 -0.012 0.000 0.871 71 V CB 1.984 33.815 31.823 0.013 0.000 0.988 71 V HN 0.547 nan 8.190 nan 0.000 0.432 72 D N 3.685 124.072 120.400 -0.023 0.000 2.256 72 D HA 0.686 5.326 4.640 -0.000 0.000 0.240 72 D C -0.875 175.407 176.300 -0.030 0.000 1.062 72 D CA -0.080 53.904 54.000 -0.026 0.000 0.832 72 D CB 1.472 42.252 40.800 -0.032 0.000 1.135 72 D HN 0.302 nan 8.370 nan 0.000 0.484 73 L N 1.930 123.126 121.223 -0.045 0.000 2.303 73 L HA 0.920 5.260 4.340 -0.000 0.000 0.266 73 L C -0.202 176.631 176.870 -0.062 0.000 1.011 73 L CA -0.975 53.840 54.840 -0.043 0.000 0.818 73 L CB 1.949 43.993 42.059 -0.025 0.000 1.326 73 L HN 0.468 nan 8.230 nan 0.000 0.435 74 A N 1.473 124.269 122.820 -0.040 0.000 2.414 74 A HA 0.920 5.240 4.320 -0.000 0.000 0.306 74 A C -1.566 176.006 177.584 -0.020 0.000 1.054 74 A CA -0.403 51.613 52.037 -0.034 0.000 0.724 74 A CB 1.233 20.221 19.000 -0.019 0.000 1.267 74 A HN 0.486 nan 8.150 nan 0.000 0.418 75 L N 2.272 123.485 121.223 -0.016 0.000 2.362 75 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 75 L C -2.474 174.407 176.870 0.019 0.000 0.998 75 L CA -1.568 53.274 54.840 0.004 0.000 0.820 75 L CB 1.989 44.049 42.059 0.003 0.000 1.270 75 L HN 0.393 nan 8.230 nan 0.000 0.415 76 P HA 0.086 nan 4.420 nan 0.000 0.268 76 P C -0.900 176.429 177.300 0.049 0.000 1.204 76 P CA -0.150 62.970 63.100 0.034 0.000 0.768 76 P CB 0.649 32.366 31.700 0.028 0.000 0.842 77 V N 5.147 125.104 119.914 0.071 0.000 2.370 77 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 77 V C 0.273 176.452 176.094 0.142 0.000 1.023 77 V CA -0.204 62.163 62.300 0.110 0.000 0.857 77 V CB 0.879 32.784 31.823 0.137 0.000 0.985 77 V HN 0.582 nan 8.190 nan 0.000 0.443 78 N N 2.660 121.419 118.700 0.099 0.000 2.831 78 N HA 0.273 5.013 4.740 -0.000 0.000 0.276 78 N C -0.690 174.643 175.510 -0.294 0.000 1.416 78 N CA -0.848 52.215 53.050 0.023 0.000 0.799 78 N CB 1.158 39.637 38.487 -0.014 0.000 1.554 78 N HN 0.526 nan 8.380 nan 0.000 0.541 79 N N 1.461 119.775 118.700 -0.643 0.000 2.671 79 N HA 0.048 4.788 4.740 -0.000 0.000 0.274 79 N C 0.889 176.150 175.510 -0.415 0.000 1.188 79 N CA -0.096 52.349 53.050 -1.009 0.000 1.065 79 N CB -0.239 37.712 38.487 -0.895 0.000 1.415 79 N HN 0.423 nan 8.380 nan 0.000 0.511 80 V N 0.181 119.930 119.914 -0.275 0.000 3.406 80 V HA 0.222 4.342 4.120 -0.000 0.000 0.263 80 V C 0.803 176.846 176.094 -0.085 0.000 1.172 80 V CA 0.191 62.418 62.300 -0.122 0.000 1.140 80 V CB -1.260 30.532 31.823 -0.052 0.000 0.784 80 V HN 0.592 nan 8.190 nan 0.000 0.467 81 S N 0.780 116.420 115.700 -0.100 0.000 3.656 81 S HA -0.154 4.316 4.470 -0.000 0.000 0.764 81 S C -0.341 174.261 174.600 0.003 0.000 1.134 81 S CA 0.022 58.196 58.200 -0.043 0.000 1.138 81 S CB -1.262 61.916 63.200 -0.036 0.000 0.596 81 S HN 1.436 nan 8.310 nan 0.000 0.459 82 D N 0.657 121.071 120.400 0.023 0.000 2.312 82 D HA 0.639 5.279 4.640 -0.000 0.000 0.248 82 D C 1.113 177.436 176.300 0.039 0.000 1.086 82 D CA -0.017 54.011 54.000 0.047 0.000 0.948 82 D CB 1.296 42.131 40.800 0.058 0.000 1.162 82 D HN 0.652 nan 8.370 nan 0.000 0.446 83 S N 0.446 116.175 115.700 0.049 0.000 2.556 83 S HA 0.340 4.810 4.470 -0.000 0.000 0.216 83 S C 1.756 176.380 174.600 0.041 0.000 0.970 83 S CA -0.003 58.221 58.200 0.041 0.000 0.912 83 S CB -0.137 63.090 63.200 0.045 0.000 0.790 83 S HN 1.283 nan 8.310 nan 0.000 0.504 84 G N 0.962 109.790 108.800 0.046 0.000 2.176 84 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.253 84 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.253 84 G C 0.354 175.285 174.900 0.052 0.000 0.979 84 G CA -0.096 45.031 45.100 0.044 0.000 0.641 84 G HN 1.305 nan 8.290 nan 0.000 0.530 85 A N -0.367 122.491 122.820 0.062 0.000 2.520 85 A HA 0.636 4.956 4.320 -0.000 0.000 0.235 85 A C 0.926 178.556 177.584 0.076 0.000 1.065 85 A CA 0.730 52.809 52.037 0.070 0.000 0.764 85 A CB 0.506 19.555 19.000 0.080 0.000 1.002 85 A HN 1.955 nan 8.150 nan 0.000 0.502 86 V N 0.455 120.412 119.914 0.072 0.000 2.919 86 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 86 V C 0.068 176.207 176.094 0.076 0.000 1.077 86 V CA -0.973 61.369 62.300 0.070 0.000 0.977 86 V CB 1.415 33.270 31.823 0.054 0.000 1.039 86 V HN 0.676 nan 8.190 nan 0.000 0.441 87 V N 3.024 122.984 119.914 0.076 0.000 2.508 87 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 87 V C 1.154 177.275 176.094 0.045 0.000 1.041 87 V CA 0.416 62.759 62.300 0.071 0.000 1.016 87 V CB 0.630 32.498 31.823 0.076 0.000 0.984 87 V HN 1.332 nan 8.190 nan 0.000 0.478 88 A N 6.141 128.982 122.820 0.035 0.000 2.511 88 A HA 0.375 4.695 4.320 -0.000 0.000 0.242 88 A C 0.259 177.847 177.584 0.007 0.000 1.069 88 A CA -0.178 51.870 52.037 0.019 0.000 0.763 88 A CB 0.120 19.125 19.000 0.008 0.000 1.001 88 A HN 0.782 nan 8.150 nan 0.000 0.498 89 Q N 0.859 120.662 119.800 0.005 0.000 2.195 89 Q HA 0.226 4.566 4.340 -0.000 0.000 0.250 89 Q C 0.764 176.761 176.000 -0.006 0.000 0.988 89 Q CA -0.614 55.189 55.803 -0.000 0.000 0.911 89 Q CB 0.843 29.584 28.738 0.005 0.000 1.258 89 Q HN 0.858 nan 8.270 nan 0.000 0.475 90 E N 0.259 120.454 120.200 -0.008 0.000 2.171 90 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 90 E C 1.382 177.978 176.600 -0.007 0.000 0.997 90 E CA 1.960 58.354 56.400 -0.009 0.000 0.810 90 E CB 0.083 29.778 29.700 -0.008 0.000 0.738 90 E HN 0.753 nan 8.360 nan 0.000 0.467 91 T N -0.839 113.713 114.554 -0.004 0.000 3.051 91 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 91 T C 1.146 175.844 174.700 -0.003 0.000 1.127 91 T CA 0.820 62.919 62.100 -0.002 0.000 1.107 91 T CB 0.020 68.889 68.868 0.002 0.000 0.898 91 T HN 0.016 nan 8.240 nan 0.000 0.517 92 D N 0.784 121.180 120.400 -0.007 0.000 2.348 92 D HA 0.218 4.858 4.640 -0.000 0.000 0.211 92 D C 1.917 178.201 176.300 -0.026 0.000 0.998 92 D CA 0.111 54.103 54.000 -0.013 0.000 0.873 92 D CB 0.031 40.824 40.800 -0.012 0.000 0.925 92 D HN 0.428 nan 8.370 nan 0.000 0.524 93 I N 1.741 122.299 120.570 -0.021 0.000 2.118 93 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 93 I C -0.563 175.543 176.117 -0.019 0.000 1.070 93 I CA 1.463 62.749 61.300 -0.023 0.000 1.327 93 I CB -1.437 36.554 38.000 -0.014 0.000 1.034 93 I HN -0.011 nan 8.210 nan 0.000 0.405 94 P HA -0.191 nan 4.420 nan 0.000 0.215 94 P C 1.463 178.759 177.300 -0.006 0.000 1.153 94 P CA 1.961 65.061 63.100 -0.001 0.000 0.853 94 P CB -0.043 31.659 31.700 0.003 0.000 0.788 95 A N -0.776 122.035 122.820 -0.015 0.000 1.873 95 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 95 A C 2.239 179.791 177.584 -0.053 0.000 1.186 95 A CA 1.425 53.450 52.037 -0.019 0.000 0.616 95 A CB -1.625 17.366 19.000 -0.014 0.000 0.823 95 A HN 0.098 nan 8.150 nan 0.000 0.442 96 L N -1.112 120.052 121.223 -0.098 0.000 2.056 96 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 96 L C 2.867 179.655 176.870 -0.136 0.000 1.078 96 L CA 1.354 56.063 54.840 -0.218 0.000 0.749 96 L CB -0.473 41.439 42.059 -0.244 0.000 0.901 96 L HN 0.344 nan 8.230 nan 0.000 0.433 97 R N -0.568 119.906 120.500 -0.043 0.000 2.091 97 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 97 R C 2.366 178.699 176.300 0.055 0.000 1.136 97 R CA 1.407 57.524 56.100 0.029 0.000 0.959 97 R CB -0.376 29.948 30.300 0.041 0.000 0.856 97 R HN 0.373 nan 8.270 nan 0.000 0.437 98 Q N 1.183 121.001 119.800 0.030 0.000 2.050 98 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 98 Q C 2.170 178.202 176.000 0.054 0.000 0.980 98 Q CA 1.571 57.401 55.803 0.045 0.000 0.840 98 Q CB -0.157 28.598 28.738 0.029 0.000 0.898 98 Q HN 0.373 nan 8.270 nan 0.000 0.424 99 L N 0.228 121.471 121.223 0.032 0.000 2.012 99 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 99 L C 2.621 179.568 176.870 0.127 0.000 1.073 99 L CA 1.410 56.293 54.840 0.073 0.000 0.748 99 L CB -0.677 41.433 42.059 0.085 0.000 0.891 99 L HN 0.193 nan 8.230 nan 0.000 0.431 100 A N -0.076 122.842 122.820 0.163 0.000 1.898 100 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 100 A C 2.524 180.324 177.584 0.361 0.000 1.181 100 A CA 1.878 54.149 52.037 0.390 0.000 0.620 100 A CB -0.731 18.514 19.000 0.410 0.000 0.819 100 A HN 0.529 nan 8.150 nan 0.000 0.442 101 S N 0.160 116.013 115.700 0.254 0.000 2.399 101 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 101 S C 2.029 176.733 174.600 0.173 0.000 1.022 101 S CA 1.353 59.702 58.200 0.249 0.000 0.983 101 S CB -0.564 62.752 63.200 0.193 0.000 0.803 101 S HN 0.852 nan 8.310 nan 0.000 0.480 102 A N 1.765 124.643 122.820 0.097 0.000 1.898 102 A HA 0.516 4.836 4.320 -0.000 0.000 0.214 102 A C 2.475 180.031 177.584 -0.046 0.000 1.183 102 A CA 1.325 53.383 52.037 0.036 0.000 0.622 102 A CB -1.265 17.747 19.000 0.020 0.000 0.824 102 A HN 0.846 nan 8.150 nan 0.000 0.444 103 A N -1.559 121.162 122.820 -0.166 0.000 2.016 103 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 103 A C 0.933 178.107 177.584 -0.683 0.000 1.162 103 A CA 0.759 52.493 52.037 -0.506 0.000 0.662 103 A CB -0.354 18.169 19.000 -0.796 0.000 0.812 103 A HN 0.443 nan 8.150 nan 0.000 0.450 104 F N -1.089 118.876 119.950 0.025 0.000 2.908 104 F HA 0.490 5.017 4.527 -0.000 0.000 0.328 104 F C 1.660 177.513 175.800 0.088 0.000 1.211 104 F CA -0.288 57.670 58.000 -0.070 0.000 1.291 104 F CB -0.082 38.713 39.000 -0.341 0.000 0.962 104 F HN 0.169 nan 8.300 nan 0.000 0.505 105 A N -0.786 122.154 122.820 0.200 0.000 2.066 105 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 105 A C 1.635 179.340 177.584 0.203 0.000 1.157 105 A CA 1.102 53.272 52.037 0.222 0.000 0.670 105 A CB -0.094 18.994 19.000 0.147 0.000 0.804 105 A HN 0.212 nan 8.150 nan 0.000 0.453 106 Q N 0.817 120.705 119.800 0.147 0.000 2.640 106 Q HA 0.200 4.540 4.340 -0.000 0.000 0.389 106 Q C 0.176 176.242 176.000 0.109 0.000 1.012 106 Q CA 0.139 56.014 55.803 0.120 0.000 1.060 106 Q CB 0.217 28.998 28.738 0.072 0.000 1.332 106 Q HN 0.706 nan 8.270 nan 0.000 0.418 107 S N -0.257 115.541 115.700 0.164 0.000 2.607 107 S HA 0.293 4.763 4.470 -0.000 0.000 0.272 107 S C 1.108 175.710 174.600 0.003 0.000 1.166 107 S CA -0.639 57.629 58.200 0.113 0.000 1.021 107 S CB 0.787 64.193 63.200 0.344 0.000 1.113 107 S HN 0.531 nan 8.310 nan 0.000 0.531 108 R N -0.718 119.652 120.500 -0.215 0.000 2.339 108 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 108 R C -0.158 175.806 176.300 -0.560 0.000 1.018 108 R CA 0.741 56.562 56.100 -0.465 0.000 1.036 108 R CB -0.740 29.096 30.300 -0.772 0.000 0.899 108 R HN 0.530 nan 8.270 nan 0.000 0.473 109 F N 2.367 122.265 119.950 -0.087 0.000 2.668 109 F HA 0.274 4.801 4.527 0.000 0.000 0.297 109 F C 0.591 176.441 175.800 0.084 0.000 1.124 109 F CA -1.072 56.788 58.000 -0.233 0.000 1.353 109 F CB -0.011 38.648 39.000 -0.568 0.000 0.992 109 F HN 0.005 nan 8.300 nan 0.000 0.524 110 R N 0.604 121.274 120.500 0.284 0.000 2.707 110 R HA 0.659 4.999 4.340 -0.000 0.000 0.270 110 R C 0.316 176.811 176.300 0.325 0.000 1.083 110 R CA -0.492 55.776 56.100 0.280 0.000 1.182 110 R CB 0.334 30.762 30.300 0.212 0.000 1.084 110 R HN 0.062 nan 8.270 nan 0.000 0.528 111 A N 1.869 124.817 122.820 0.213 0.000 2.466 111 A HA 0.181 4.501 4.320 -0.000 0.000 0.238 111 A C -1.499 176.124 177.584 0.066 0.000 1.074 111 A CA -1.259 50.852 52.037 0.124 0.000 0.774 111 A CB -0.170 18.873 19.000 0.071 0.000 1.015 111 A HN 0.835 nan 8.150 nan 0.000 0.498 112 P HA 0.037 nan 4.420 nan 0.000 0.255 112 P C 0.438 177.593 177.300 -0.242 0.000 1.248 112 P CA 0.319 63.289 63.100 -0.216 0.000 0.807 112 P CB 0.030 31.512 31.700 -0.364 0.000 1.150 113 W N -0.341 121.001 121.300 0.071 0.000 2.388 113 W HA -0.023 4.636 4.660 -0.000 0.000 0.294 113 W C 0.813 177.188 176.519 -0.239 0.000 1.212 113 W CA 0.533 57.894 57.345 0.027 0.000 1.271 113 W CB -0.616 29.027 29.460 0.305 0.000 1.126 113 W HN -0.115 nan 8.180 nan 0.000 0.535 114 Y N -1.292 119.133 120.300 0.208 0.000 2.662 114 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 114 Y C 0.520 176.451 175.900 0.051 0.000 1.066 114 Y CA -2.312 55.824 58.100 0.059 0.000 1.116 114 Y CB 0.288 38.703 38.460 -0.074 0.000 1.308 114 Y HN -0.284 nan 8.280 nan 0.000 0.502 115 A N 1.706 124.641 122.820 0.193 0.000 2.483 115 A HA 0.212 4.532 4.320 -0.000 0.000 0.238 115 A C -1.772 175.907 177.584 0.157 0.000 1.070 115 A CA -0.906 51.213 52.037 0.136 0.000 0.770 115 A CB -0.396 18.678 19.000 0.124 0.000 1.008 115 A HN 0.650 nan 8.150 nan 0.000 0.497 116 P HA -0.221 nan 4.420 nan 0.000 0.218 116 P C 0.724 178.114 177.300 0.151 0.000 1.154 116 P CA 1.953 65.125 63.100 0.121 0.000 0.872 116 P CB 0.047 31.797 31.700 0.084 0.000 0.790 117 D N -1.378 119.112 120.400 0.150 0.000 2.349 117 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 117 D C 1.643 178.087 176.300 0.241 0.000 1.016 117 D CA 0.643 54.745 54.000 0.170 0.000 0.870 117 D CB -0.850 40.025 40.800 0.125 0.000 0.917 117 D HN 0.079 nan 8.370 nan 0.000 0.524 118 A N 0.689 123.673 122.820 0.273 0.000 1.908 118 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 118 A C 2.359 180.254 177.584 0.518 0.000 1.181 118 A CA 2.042 54.321 52.037 0.402 0.000 0.627 118 A CB -0.936 18.215 19.000 0.251 0.000 0.818 118 A HN 0.316 nan 8.150 nan 0.000 0.445 119 S N -0.785 115.167 115.700 0.420 0.000 2.355 119 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 119 S C 2.078 177.046 174.600 0.614 0.000 1.031 119 S CA 1.689 60.209 58.200 0.533 0.000 0.993 119 S CB -0.739 62.742 63.200 0.468 0.000 0.859 119 S HN 0.701 nan 8.310 nan 0.000 0.453 120 G N 1.315 110.389 108.800 0.456 0.000 2.440 120 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 120 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 120 G C 1.640 176.785 174.900 0.408 0.000 1.154 120 G CA 0.515 45.859 45.100 0.407 0.000 0.767 120 G HN 0.500 nan 8.290 nan 0.000 0.552 121 R N -0.906 119.837 120.500 0.406 0.000 2.073 121 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 121 R C 2.309 178.955 176.300 0.577 0.000 1.134 121 R CA 1.251 57.603 56.100 0.419 0.000 0.952 121 R CB -0.548 29.942 30.300 0.318 0.000 0.850 121 R HN 0.435 nan 8.270 nan 0.000 0.433 122 F N 0.232 120.433 119.950 0.419 0.000 2.095 122 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 122 F C 1.607 177.306 175.800 -0.168 0.000 1.104 122 F CA 1.587 59.547 58.000 -0.066 0.000 1.232 122 F CB -0.137 38.703 39.000 -0.267 0.000 0.987 122 F HN -0.029 nan 8.300 nan 0.000 0.475 123 Y N -0.245 120.253 120.300 0.331 0.000 2.420 123 Y HA 0.135 4.685 4.550 -0.000 0.000 0.292 123 Y C 2.392 178.403 175.900 0.184 0.000 1.119 123 Y CA 0.597 58.815 58.100 0.196 0.000 1.229 123 Y CB -1.125 37.478 38.460 0.240 0.000 1.026 123 Y HN 0.141 nan 8.280 nan 0.000 0.554 124 A N -0.104 122.906 122.820 0.317 0.000 1.902 124 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 124 A C 2.113 179.776 177.584 0.131 0.000 1.181 124 A CA 2.001 54.166 52.037 0.212 0.000 0.623 124 A CB -0.616 18.502 19.000 0.197 0.000 0.818 124 A HN 0.382 nan 8.150 nan 0.000 0.443 125 Q N -1.219 118.633 119.800 0.086 0.000 2.119 125 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 125 Q C 1.865 177.808 176.000 -0.095 0.000 0.972 125 Q CA 1.597 57.393 55.803 -0.012 0.000 0.847 125 Q CB -0.406 28.287 28.738 -0.074 0.000 0.903 125 Q HN 0.782 nan 8.270 nan 0.000 0.433 126 W N 0.177 121.260 121.300 -0.363 0.000 2.333 126 W HA -0.220 4.440 4.660 0.000 0.000 0.316 126 W C 1.728 178.146 176.519 -0.167 0.000 1.215 126 W CA 1.475 58.608 57.345 -0.353 0.000 1.278 126 W CB -0.597 28.649 29.460 -0.356 0.000 1.154 126 W HN 0.312 nan 8.180 nan 0.000 0.486 127 I N 1.347 122.083 120.570 0.278 0.000 2.394 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 127 I C 2.524 178.667 176.117 0.044 0.000 1.136 127 I CA 2.158 63.564 61.300 0.177 0.000 1.425 127 I CB -0.812 37.249 38.000 0.101 0.000 1.079 127 I HN 0.096 nan 8.210 nan 0.000 0.425 128 E N 0.140 120.350 120.200 0.017 0.000 2.077 128 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 128 E C 1.823 178.393 176.600 -0.049 0.000 0.989 128 E CA 1.499 57.890 56.400 -0.016 0.000 0.800 128 E CB -0.107 29.590 29.700 -0.004 0.000 0.746 128 E HN 0.449 nan 8.360 nan 0.000 0.452 129 N N 0.577 119.219 118.700 -0.097 0.000 2.223 129 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 129 N C 1.566 176.988 175.510 -0.147 0.000 1.016 129 N CA 1.269 54.225 53.050 -0.156 0.000 0.863 129 N CB -0.451 37.865 38.487 -0.286 0.000 0.983 129 N HN 0.313 nan 8.380 nan 0.000 0.429 130 A N 0.605 123.356 122.820 -0.115 0.000 1.898 130 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 130 A C 2.457 180.006 177.584 -0.058 0.000 1.181 130 A CA 1.230 53.225 52.037 -0.070 0.000 0.620 130 A CB -0.767 18.246 19.000 0.022 0.000 0.819 130 A HN 0.092 nan 8.150 nan 0.000 0.442 131 V N 0.228 120.116 119.914 -0.043 0.000 2.332 131 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 131 V C 2.519 178.580 176.094 -0.055 0.000 1.055 131 V CA 2.251 64.526 62.300 -0.042 0.000 1.038 131 V CB -0.822 30.982 31.823 -0.031 0.000 0.651 131 V HN 0.526 nan 8.190 nan 0.000 0.450 132 R N -0.090 120.376 120.500 -0.057 0.000 2.275 132 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 132 R C 1.679 177.942 176.300 -0.060 0.000 0.989 132 R CA 0.717 56.785 56.100 -0.053 0.000 1.016 132 R CB -0.090 30.183 30.300 -0.045 0.000 0.918 132 R HN 0.616 nan 8.270 nan 0.000 0.473 133 G N 1.096 109.850 108.800 -0.076 0.000 2.137 133 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.237 133 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.237 133 G C 0.769 175.654 174.900 -0.026 0.000 1.002 133 G CA 0.772 45.838 45.100 -0.057 0.000 0.702 133 G HN 0.464 nan 8.290 nan 0.000 0.515 134 T N -5.528 108.979 114.554 -0.078 0.000 3.037 134 T HA 0.560 4.910 4.350 -0.000 0.000 0.251 134 T C 1.844 176.441 174.700 -0.173 0.000 1.079 134 T CA 1.354 63.396 62.100 -0.095 0.000 1.067 134 T CB -0.018 68.799 68.868 -0.086 0.000 0.948 134 T HN 1.416 nan 8.240 nan 0.000 0.496 135 F N 1.579 121.376 119.950 -0.256 0.000 2.294 135 F HA 0.451 4.978 4.527 -0.000 0.000 0.241 135 F C 0.808 176.429 175.800 -0.299 0.000 1.009 135 F CA -0.648 57.109 58.000 -0.406 0.000 1.165 135 F CB -0.750 37.802 39.000 -0.746 0.000 1.445 135 F HN 0.082 nan 8.300 nan 0.000 0.632 136 D N -0.845 119.373 120.400 -0.302 0.000 2.371 136 D HA 0.228 4.868 4.640 -0.000 0.000 0.242 136 D C 0.679 176.980 176.300 0.002 0.000 1.218 136 D CA 0.601 54.542 54.000 -0.099 0.000 0.945 136 D CB 1.067 41.848 40.800 -0.031 0.000 1.137 136 D HN 0.566 nan 8.370 nan 0.000 0.464 137 H N -0.322 118.735 119.070 -0.022 0.000 2.370 137 H HA 0.151 4.707 4.556 -0.000 0.000 0.304 137 H C -0.022 175.352 175.328 0.077 0.000 1.055 137 H CA 1.233 57.325 56.048 0.072 0.000 1.373 137 H CB 0.588 30.498 29.762 0.248 0.000 1.423 137 H HN 0.273 nan 8.280 nan 0.000 0.533 138 Q N -0.764 119.024 119.800 -0.020 0.000 2.456 138 Q HA 0.351 4.691 4.340 -0.000 0.000 0.284 138 Q C -1.500 174.446 176.000 -0.090 0.000 1.061 138 Q CA -0.958 54.804 55.803 -0.069 0.000 0.799 138 Q CB 3.162 31.943 28.738 0.071 0.000 1.445 138 Q HN 0.266 nan 8.270 nan 0.000 0.411 139 C N 2.756 122.033 119.300 -0.038 0.000 2.345 139 C HA 0.684 5.144 4.460 -0.000 0.000 0.323 139 C C -0.875 174.127 174.990 0.021 0.000 1.276 139 C CA -0.386 58.631 59.018 -0.003 0.000 1.543 139 C CB -0.621 27.137 27.740 0.030 0.000 2.211 139 C HN 0.684 nan 8.230 nan 0.000 0.493 140 L N 6.327 127.567 121.223 0.028 0.000 2.325 140 L HA 0.690 5.029 4.340 -0.000 0.000 0.278 140 L C -0.484 176.448 176.870 0.103 0.000 1.023 140 L CA -0.581 54.295 54.840 0.061 0.000 0.811 140 L CB 1.449 43.536 42.059 0.048 0.000 1.249 140 L HN 0.488 nan 8.230 nan 0.000 0.431 141 I N 2.479 123.108 120.570 0.098 0.000 2.608 141 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 141 I C -0.571 175.600 176.117 0.089 0.000 1.049 141 I CA -0.089 61.280 61.300 0.115 0.000 1.063 141 I CB 2.211 40.269 38.000 0.097 0.000 1.248 141 I HN 0.367 nan 8.210 nan 0.000 0.424 142 L N 5.744 127.022 121.223 0.091 0.000 2.329 142 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 142 L C -0.236 176.673 176.870 0.064 0.000 1.014 142 L CA -0.717 54.162 54.840 0.066 0.000 0.814 142 L CB 1.302 43.392 42.059 0.052 0.000 1.257 142 L HN 0.456 nan 8.230 nan 0.000 0.424 143 R N 1.600 122.130 120.500 0.050 0.000 2.589 143 R HA 0.739 5.079 4.340 -0.000 0.000 0.293 143 R C -0.408 175.913 176.300 0.034 0.000 0.963 143 R CA -0.744 55.382 56.100 0.043 0.000 0.905 143 R CB 2.108 32.431 30.300 0.038 0.000 1.144 143 R HN 0.728 nan 8.270 nan 0.000 0.459 144 A N 1.365 124.204 122.820 0.031 0.000 2.280 144 A HA 0.452 4.772 4.320 -0.000 0.000 0.268 144 A C 1.261 178.858 177.584 0.021 0.000 1.111 144 A CA 0.367 52.419 52.037 0.024 0.000 0.814 144 A CB 0.183 19.196 19.000 0.022 0.000 1.093 144 A HN 0.894 nan 8.150 nan 0.000 0.498 145 A N 0.179 123.009 122.820 0.017 0.000 1.917 145 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 145 A C 2.249 179.842 177.584 0.015 0.000 1.182 145 A CA 2.674 54.720 52.037 0.015 0.000 0.633 145 A CB -1.306 17.701 19.000 0.012 0.000 0.819 145 A HN 1.692 nan 8.150 nan 0.000 0.448 146 S N -1.907 113.802 115.700 0.015 0.000 2.547 146 S HA 0.299 4.769 4.470 -0.000 0.000 0.235 146 S C 1.570 176.180 174.600 0.017 0.000 0.980 146 S CA 1.195 59.404 58.200 0.015 0.000 0.941 146 S CB -0.489 62.720 63.200 0.014 0.000 0.763 146 S HN 1.993 nan 8.310 nan 0.000 0.532 147 G N 0.790 109.602 108.800 0.020 0.000 2.199 147 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 147 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 147 G C -0.362 174.553 174.900 0.025 0.000 0.982 147 G CA 0.072 45.185 45.100 0.022 0.000 0.632 147 G HN 0.564 nan 8.290 nan 0.000 0.529 148 D N 0.469 120.884 120.400 0.026 0.000 2.399 148 D HA 0.377 5.017 4.640 -0.000 0.000 0.241 148 D C 1.235 177.560 176.300 0.041 0.000 1.133 148 D CA -0.087 53.931 54.000 0.030 0.000 0.890 148 D CB 0.617 41.434 40.800 0.028 0.000 1.201 148 D HN 0.360 nan 8.370 nan 0.000 0.432 149 I N 2.050 122.652 120.570 0.052 0.000 2.517 149 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 149 I C 1.758 177.929 176.117 0.089 0.000 1.106 149 I CA 0.204 61.552 61.300 0.080 0.000 1.402 149 I CB 0.444 38.502 38.000 0.097 0.000 1.399 149 I HN 0.356 nan 8.210 nan 0.000 0.535 150 R N 4.556 125.104 120.500 0.080 0.000 2.397 150 R HA 0.465 4.804 4.340 -0.000 0.000 0.241 150 R C 0.392 176.723 176.300 0.053 0.000 0.914 150 R CA -0.173 55.962 56.100 0.058 0.000 1.071 150 R CB 0.564 30.884 30.300 0.034 0.000 1.116 150 R HN 0.680 nan 8.270 nan 0.000 0.524 151 G N 0.771 109.627 108.800 0.093 0.000 2.556 151 G HA2 0.415 4.375 3.960 -0.000 0.000 0.294 151 G HA3 0.415 4.375 3.960 -0.000 0.000 0.294 151 G C -1.937 173.051 174.900 0.145 0.000 1.516 151 G CA -0.889 44.231 45.100 0.035 0.000 0.824 151 G HN 0.214 nan 8.290 nan 0.000 0.535 152 Y N -1.666 118.661 120.300 0.045 0.000 2.597 152 Y HA 0.849 5.399 4.550 -0.000 0.000 0.340 152 Y C -1.345 174.584 175.900 0.048 0.000 1.097 152 Y CA -1.853 56.275 58.100 0.046 0.000 1.037 152 Y CB 2.026 40.521 38.460 0.058 0.000 1.305 152 Y HN 0.966 nan 8.280 nan 0.000 0.463 153 V N 2.428 122.436 119.914 0.156 0.000 2.711 153 V HA 0.682 4.802 4.120 -0.000 0.000 0.304 153 V C -1.097 175.019 176.094 0.037 0.000 1.097 153 V CA -0.085 62.250 62.300 0.058 0.000 0.906 153 V CB 1.910 33.724 31.823 -0.014 0.000 1.015 153 V HN 1.280 nan 8.190 nan 0.000 0.427 154 S N 7.258 122.985 115.700 0.044 0.000 2.525 154 S HA 0.920 5.390 4.470 -0.000 0.000 0.290 154 S C -0.929 173.587 174.600 -0.141 0.000 1.152 154 S CA -0.642 57.551 58.200 -0.012 0.000 1.072 154 S CB 1.646 64.931 63.200 0.142 0.000 1.027 154 S HN 0.737 nan 8.310 nan 0.000 0.500 155 L N 2.136 123.159 121.223 -0.333 0.000 2.409 155 L HA 0.736 5.076 4.340 -0.000 0.000 0.262 155 L C -0.231 176.389 176.870 -0.415 0.000 0.992 155 L CA -0.748 53.749 54.840 -0.572 0.000 0.817 155 L CB 2.399 43.610 42.059 -1.414 0.000 1.350 155 L HN 0.986 nan 8.230 nan 0.000 0.411 156 R N 0.303 120.690 120.500 -0.188 0.000 2.740 156 R HA 0.588 4.928 4.340 -0.000 0.000 0.273 156 R C -1.402 175.041 176.300 0.239 0.000 0.998 156 R CA -0.921 55.235 56.100 0.094 0.000 0.900 156 R CB 1.775 32.112 30.300 0.063 0.000 1.223 156 R HN 0.467 nan 8.270 nan 0.000 0.466 157 E N 1.841 122.214 120.200 0.289 0.000 2.313 157 E HA 0.126 4.476 4.350 -0.000 0.000 0.276 157 E C 0.219 176.866 176.600 0.079 0.000 1.031 157 E CA -0.223 56.283 56.400 0.177 0.000 0.857 157 E CB 1.498 31.234 29.700 0.060 0.000 1.040 157 E HN 0.479 nan 8.360 nan 0.000 0.408 158 L N 2.177 123.437 121.223 0.062 0.000 2.269 158 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 158 L C 0.548 177.425 176.870 0.010 0.000 1.069 158 L CA 0.544 55.402 54.840 0.031 0.000 0.804 158 L CB -0.117 41.961 42.059 0.031 0.000 0.987 158 L HN 0.616 nan 8.230 nan 0.000 0.468 159 N N -2.744 115.961 118.700 0.008 0.000 3.449 159 N HA 0.233 4.973 4.740 -0.000 0.000 0.312 159 N C 0.285 175.786 175.510 -0.014 0.000 1.557 159 N CA -0.019 53.027 53.050 -0.007 0.000 0.864 159 N CB 0.394 38.877 38.487 -0.006 0.000 1.799 159 N HN -0.171 nan 8.380 nan 0.000 0.554 160 A N -0.855 121.952 122.820 -0.021 0.000 1.978 160 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 160 A C 1.694 179.262 177.584 -0.027 0.000 1.170 160 A CA 2.890 54.909 52.037 -0.030 0.000 0.636 160 A CB -1.491 17.491 19.000 -0.029 0.000 0.810 160 A HN 0.883 nan 8.150 nan 0.000 0.448 161 T N -4.122 110.424 114.554 -0.014 0.000 2.990 161 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 161 T C -0.210 174.495 174.700 0.008 0.000 1.041 161 T CA 0.194 62.290 62.100 -0.008 0.000 1.010 161 T CB 0.103 68.967 68.868 -0.006 0.000 1.003 161 T HN 0.207 nan 8.240 nan 0.000 0.499 162 D N 1.238 121.649 120.400 0.017 0.000 2.342 162 D HA 0.770 5.410 4.640 -0.000 0.000 0.243 162 D C -0.692 175.649 176.300 0.069 0.000 1.019 162 D CA -0.471 53.551 54.000 0.036 0.000 0.864 162 D CB 1.920 42.734 40.800 0.025 0.000 1.315 162 D HN 0.432 nan 8.370 nan 0.000 0.468 163 A N 1.444 124.325 122.820 0.101 0.000 2.387 163 A HA 0.868 5.188 4.320 -0.000 0.000 0.303 163 A C -0.663 176.973 177.584 0.087 0.000 1.145 163 A CA -0.755 51.378 52.037 0.159 0.000 0.801 163 A CB 1.608 20.797 19.000 0.315 0.000 1.342 163 A HN 0.456 nan 8.150 nan 0.000 0.440 164 R N 0.729 121.267 120.500 0.064 0.000 2.621 164 R HA 0.576 4.916 4.340 -0.000 0.000 0.284 164 R C -1.642 174.641 176.300 -0.029 0.000 0.998 164 R CA -0.607 55.501 56.100 0.013 0.000 0.895 164 R CB 1.173 31.493 30.300 0.032 0.000 1.195 164 R HN 0.695 nan 8.270 nan 0.000 0.450 165 I N 4.108 124.640 120.570 -0.063 0.000 2.471 165 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 165 I C 1.309 177.409 176.117 -0.029 0.000 1.079 165 I CA 0.314 61.565 61.300 -0.081 0.000 1.398 165 I CB 1.587 39.514 38.000 -0.122 0.000 1.403 165 I HN 0.934 nan 8.210 nan 0.000 0.530 166 G N 7.218 116.039 108.800 0.035 0.000 2.572 166 G HA2 0.197 4.157 3.960 -0.000 0.000 0.214 166 G HA3 0.197 4.157 3.960 -0.000 0.000 0.214 166 G C 0.430 175.202 174.900 -0.214 0.000 1.246 166 G CA 0.055 45.225 45.100 0.116 0.000 0.835 166 G HN 0.396 nan 8.290 nan 0.000 0.551 167 L N -0.070 121.057 121.223 -0.161 0.000 2.354 167 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 167 L C -1.172 175.685 176.870 -0.022 0.000 1.005 167 L CA -0.703 53.988 54.840 -0.249 0.000 0.819 167 L CB 2.522 44.393 42.059 -0.314 0.000 1.311 167 L HN 0.183 nan 8.230 nan 0.000 0.423 168 L N 2.377 123.613 121.223 0.021 0.000 2.543 168 L HA 0.881 5.220 4.340 -0.000 0.000 0.265 168 L C -1.495 175.324 176.870 -0.085 0.000 0.945 168 L CA -0.049 54.767 54.840 -0.040 0.000 0.869 168 L CB 1.824 43.905 42.059 0.038 0.000 1.294 168 L HN 0.789 nan 8.230 nan 0.000 0.405 169 A N 3.275 125.828 122.820 -0.445 0.000 2.566 169 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 169 A C -0.551 176.769 177.584 -0.440 0.000 1.059 169 A CA 0.076 51.843 52.037 -0.449 0.000 0.691 169 A CB 1.908 20.596 19.000 -0.519 0.000 1.282 169 A HN 1.250 nan 8.150 nan 0.000 0.401 170 G N 1.041 109.703 108.800 -0.231 0.000 1.873 170 G HA2 0.448 4.408 3.960 -0.000 0.000 0.199 170 G HA3 0.448 4.408 3.960 -0.000 0.000 0.199 170 G C -0.695 174.151 174.900 -0.091 0.000 1.821 170 G CA -0.804 44.215 45.100 -0.134 0.000 0.955 170 G HN 1.065 nan 8.290 nan 0.000 0.616 171 R N 1.372 121.827 120.500 -0.075 0.000 2.504 171 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 171 R C 1.693 177.967 176.300 -0.044 0.000 0.974 171 R CA 2.108 58.172 56.100 -0.060 0.000 1.077 171 R CB 0.240 30.511 30.300 -0.049 0.000 0.926 171 R HN 2.133 nan 8.270 nan 0.000 0.407 172 G N 2.363 111.137 108.800 -0.044 0.000 2.189 172 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 172 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 172 G C 0.498 175.382 174.900 -0.026 0.000 0.975 172 G CA 0.514 45.595 45.100 -0.031 0.000 0.644 172 G HN 0.878 nan 8.290 nan 0.000 0.537 173 A N -0.030 122.770 122.820 -0.033 0.000 2.470 173 A HA 0.677 4.997 4.320 -0.000 0.000 0.251 173 A C 2.202 179.772 177.584 -0.024 0.000 1.245 173 A CA 1.211 53.234 52.037 -0.023 0.000 0.932 173 A CB -0.187 18.799 19.000 -0.023 0.000 1.037 173 A HN 1.389 nan 8.150 nan 0.000 0.522 174 G N 0.581 109.361 108.800 -0.034 0.000 2.459 174 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 174 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 174 G C 1.714 176.614 174.900 0.001 0.000 1.183 174 G CA 1.374 46.457 45.100 -0.029 0.000 0.776 174 G HN 0.728 nan 8.290 nan 0.000 0.552 175 A N 0.947 123.766 122.820 -0.001 0.000 1.883 175 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 175 A C 2.187 179.783 177.584 0.020 0.000 1.186 175 A CA 2.058 54.103 52.037 0.012 0.000 0.624 175 A CB -0.469 18.534 19.000 0.005 0.000 0.822 175 A HN 0.479 nan 8.150 nan 0.000 0.444 176 E N -0.240 119.968 120.200 0.014 0.000 2.110 176 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 176 E C 1.919 178.536 176.600 0.028 0.000 0.988 176 E CA 1.120 57.532 56.400 0.020 0.000 0.804 176 E CB -0.273 29.437 29.700 0.017 0.000 0.745 176 E HN 0.629 nan 8.360 nan 0.000 0.458 177 L N 0.179 121.416 121.223 0.022 0.000 2.109 177 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 177 L C 2.420 179.316 176.870 0.043 0.000 1.086 177 L CA 0.502 55.357 54.840 0.025 0.000 0.760 177 L CB -0.242 41.818 42.059 0.002 0.000 0.910 177 L HN 0.225 nan 8.230 nan 0.000 0.437 178 M N -0.578 119.056 119.600 0.057 0.000 2.117 178 M HA -0.248 4.232 4.480 -0.000 0.000 0.262 178 M C 2.238 178.574 176.300 0.060 0.000 1.065 178 M CA 1.618 56.960 55.300 0.069 0.000 1.114 178 M CB -1.138 31.517 32.600 0.092 0.000 1.361 178 M HN 0.348 nan 8.290 nan 0.000 0.408 179 Q N -0.198 119.633 119.800 0.051 0.000 2.084 179 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 179 Q C 1.745 177.787 176.000 0.070 0.000 0.978 179 Q CA 2.135 57.967 55.803 0.049 0.000 0.844 179 Q CB 0.056 28.814 28.738 0.034 0.000 0.898 179 Q HN 0.458 nan 8.270 nan 0.000 0.426 180 T N 0.658 115.256 114.554 0.072 0.000 2.684 180 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 180 T C 1.750 176.531 174.700 0.135 0.000 1.036 180 T CA 1.501 63.659 62.100 0.097 0.000 1.148 180 T CB -0.393 68.519 68.868 0.073 0.000 0.863 180 T HN 0.490 nan 8.240 nan 0.000 0.436 181 A N 0.808 123.684 122.820 0.094 0.000 1.898 181 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 181 A C 2.300 179.994 177.584 0.183 0.000 1.181 181 A CA 1.068 53.162 52.037 0.095 0.000 0.620 181 A CB -0.744 18.268 19.000 0.019 0.000 0.819 181 A HN 0.466 nan 8.150 nan 0.000 0.442 182 L N -0.398 120.909 121.223 0.139 0.000 2.056 182 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 182 L C 2.485 179.474 176.870 0.199 0.000 1.078 182 L CA 1.591 56.520 54.840 0.148 0.000 0.749 182 L CB -0.554 41.558 42.059 0.089 0.000 0.901 182 L HN 0.561 nan 8.230 nan 0.000 0.433 183 N N -0.436 118.373 118.700 0.182 0.000 2.120 183 N HA -0.280 4.460 4.740 -0.000 0.000 0.188 183 N C 1.746 177.423 175.510 0.278 0.000 1.024 183 N CA 1.400 54.568 53.050 0.197 0.000 0.852 183 N CB -0.311 38.261 38.487 0.142 0.000 1.003 183 N HN 0.348 nan 8.380 nan 0.000 0.424 184 W N 0.910 122.269 121.300 0.099 0.000 2.358 184 W HA -0.066 4.594 4.660 -0.000 0.000 0.303 184 W C 2.308 178.879 176.519 0.087 0.000 1.208 184 W CA 2.237 59.637 57.345 0.091 0.000 1.274 184 W CB -0.503 29.005 29.460 0.080 0.000 1.138 184 W HN 0.190 nan 8.180 nan 0.000 0.515 185 A N -0.807 122.282 122.820 0.449 0.000 1.902 185 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 185 A C 1.813 179.460 177.584 0.106 0.000 1.181 185 A CA 1.680 53.880 52.037 0.273 0.000 0.623 185 A CB -1.637 17.529 19.000 0.276 0.000 0.818 185 A HN 0.590 nan 8.150 nan 0.000 0.443 186 Y N 0.665 120.990 120.300 0.042 0.000 2.128 186 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 186 Y C 2.609 178.481 175.900 -0.046 0.000 1.154 186 Y CA 1.661 59.763 58.100 0.002 0.000 1.149 186 Y CB -0.404 38.067 38.460 0.018 0.000 0.976 186 Y HN 0.309 nan 8.280 nan 0.000 0.505 187 A N 0.374 123.186 122.820 -0.013 0.000 2.024 187 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 187 A C 2.014 179.435 177.584 -0.271 0.000 1.164 187 A CA 1.733 53.684 52.037 -0.142 0.000 0.643 187 A CB -0.511 18.434 19.000 -0.092 0.000 0.806 187 A HN 0.569 nan 8.150 nan 0.000 0.451 188 R N -1.502 118.813 120.500 -0.308 0.000 2.466 188 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 188 R C 1.005 177.166 176.300 -0.232 0.000 0.976 188 R CA 0.452 56.361 56.100 -0.317 0.000 1.081 188 R CB 0.048 30.068 30.300 -0.468 0.000 1.215 188 R HN 0.590 nan 8.270 nan 0.000 0.546 189 G N 1.703 110.350 108.800 -0.255 0.000 2.160 189 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 189 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 189 G C -0.216 174.606 174.900 -0.131 0.000 1.008 189 G CA 0.084 45.050 45.100 -0.222 0.000 0.724 189 G HN 0.072 nan 8.290 nan 0.000 0.514 190 K N 0.193 120.541 120.400 -0.086 0.000 2.144 190 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 190 K C 1.643 178.251 176.600 0.013 0.000 1.005 190 K CA 0.186 56.463 56.287 -0.017 0.000 0.932 190 K CB 1.192 33.713 32.500 0.034 0.000 1.021 190 K HN 0.378 nan 8.250 nan 0.000 0.462 191 T N -2.683 111.883 114.554 0.020 0.000 3.037 191 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 191 T C 0.361 175.088 174.700 0.045 0.000 1.079 191 T CA 0.282 62.404 62.100 0.035 0.000 1.067 191 T CB 0.196 69.076 68.868 0.020 0.000 0.948 191 T HN 0.395 nan 8.240 nan 0.000 0.496 192 T N 2.108 116.687 114.554 0.042 0.000 2.921 192 T HA 0.631 4.981 4.350 -0.000 0.000 0.297 192 T C -1.767 172.960 174.700 0.044 0.000 1.013 192 T CA -0.666 61.455 62.100 0.035 0.000 0.990 192 T CB 2.106 70.986 68.868 0.019 0.000 1.023 192 T HN 0.225 nan 8.240 nan 0.000 0.447 193 L N 3.792 125.036 121.223 0.035 0.000 2.325 193 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 193 L C -0.443 176.415 176.870 -0.020 0.000 1.004 193 L CA -0.375 54.482 54.840 0.028 0.000 0.823 193 L CB 0.885 42.968 42.059 0.040 0.000 1.236 193 L HN 0.520 nan 8.230 nan 0.000 0.415 194 R N 3.734 124.217 120.500 -0.028 0.000 2.474 194 R HA 0.835 5.175 4.340 -0.000 0.000 0.295 194 R C -1.511 174.720 176.300 -0.115 0.000 0.980 194 R CA -0.930 55.134 56.100 -0.060 0.000 0.934 194 R CB 2.355 32.638 30.300 -0.028 0.000 1.101 194 R HN 0.485 nan 8.270 nan 0.000 0.469 195 V N 1.156 120.962 119.914 -0.179 0.000 2.817 195 V HA 0.668 4.788 4.120 -0.000 0.000 0.303 195 V C -1.428 174.544 176.094 -0.204 0.000 1.151 195 V CA -0.453 61.689 62.300 -0.265 0.000 0.929 195 V CB 1.957 33.440 31.823 -0.567 0.000 1.030 195 V HN 0.958 nan 8.190 nan 0.000 0.427 196 A N 4.033 126.789 122.820 -0.106 0.000 2.337 196 A HA 0.975 5.295 4.320 -0.000 0.000 0.331 196 A C -0.200 177.408 177.584 0.040 0.000 1.137 196 A CA -0.151 51.873 52.037 -0.021 0.000 0.807 196 A CB 2.083 21.090 19.000 0.011 0.000 1.250 196 A HN 1.263 nan 8.150 nan 0.000 0.468 197 T N -0.064 114.545 114.554 0.092 0.000 2.843 197 T HA 0.426 4.776 4.350 -0.000 0.000 0.302 197 T C -1.032 173.715 174.700 0.077 0.000 1.232 197 T CA -0.504 61.668 62.100 0.119 0.000 1.009 197 T CB 1.104 70.118 68.868 0.242 0.000 1.254 197 T HN 0.725 nan 8.240 nan 0.000 0.504 198 Q N 2.725 122.561 119.800 0.059 0.000 2.364 198 Q HA 0.173 4.513 4.340 -0.000 0.000 0.267 198 Q C 1.394 177.421 176.000 0.045 0.000 0.999 198 Q CA -0.471 55.362 55.803 0.051 0.000 0.886 198 Q CB 0.550 29.310 28.738 0.036 0.000 1.243 198 Q HN 0.576 nan 8.270 nan 0.000 0.415 199 M N 1.327 120.956 119.600 0.048 0.000 2.144 199 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 199 M C 1.731 178.049 176.300 0.030 0.000 1.067 199 M CA 1.859 57.183 55.300 0.041 0.000 1.095 199 M CB -1.097 31.540 32.600 0.061 0.000 1.365 199 M HN 0.954 nan 8.290 nan 0.000 0.406 200 G N -0.460 108.358 108.800 0.029 0.000 2.650 200 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 200 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 200 G C 0.817 175.717 174.900 0.000 0.000 1.136 200 G CA 0.061 45.171 45.100 0.016 0.000 0.789 200 G HN 0.374 nan 8.290 nan 0.000 0.536 201 N N 1.549 120.248 118.700 -0.003 0.000 3.124 201 N HA 0.046 4.786 4.740 -0.000 0.000 0.284 201 N C 1.950 177.428 175.510 -0.052 0.000 1.209 201 N CA 0.459 53.493 53.050 -0.026 0.000 1.149 201 N CB 0.272 38.748 38.487 -0.018 0.000 1.434 201 N HN 0.191 nan 8.380 nan 0.000 0.529 202 T N -1.463 113.063 114.554 -0.046 0.000 2.788 202 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 202 T C 1.852 176.497 174.700 -0.093 0.000 1.044 202 T CA 1.131 63.198 62.100 -0.056 0.000 1.139 202 T CB -0.207 68.639 68.868 -0.038 0.000 0.867 202 T HN 0.250 nan 8.240 nan 0.000 0.454 203 A N 2.099 124.858 122.820 -0.102 0.000 1.908 203 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 203 A C 2.843 180.292 177.584 -0.225 0.000 1.181 203 A CA 2.135 54.093 52.037 -0.132 0.000 0.627 203 A CB -1.446 17.486 19.000 -0.113 0.000 0.818 203 A HN 0.762 nan 8.150 nan 0.000 0.445 204 A N -0.361 122.293 122.820 -0.277 0.000 1.873 204 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 204 A C 2.189 179.326 177.584 -0.745 0.000 1.186 204 A CA 1.427 53.118 52.037 -0.575 0.000 0.616 204 A CB -0.663 18.089 19.000 -0.414 0.000 0.823 204 A HN 0.462 nan 8.150 nan 0.000 0.442 205 L N -0.555 120.478 121.223 -0.317 0.000 2.013 205 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 205 L C 2.653 179.449 176.870 -0.123 0.000 1.073 205 L CA 2.067 56.828 54.840 -0.132 0.000 0.753 205 L CB -0.501 41.537 42.059 -0.035 0.000 0.890 205 L HN 0.374 nan 8.230 nan 0.000 0.432 206 K N -0.516 119.804 120.400 -0.133 0.000 2.032 206 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 206 K C 2.251 178.793 176.600 -0.098 0.000 1.048 206 K CA 1.578 57.812 56.287 -0.089 0.000 0.927 206 K CB -0.204 32.247 32.500 -0.082 0.000 0.712 206 K HN 0.041 nan 8.250 nan 0.000 0.441 207 R N 0.614 121.000 120.500 -0.190 0.000 2.073 207 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 207 R C 1.995 178.281 176.300 -0.023 0.000 1.134 207 R CA 1.667 57.678 56.100 -0.149 0.000 0.952 207 R CB -0.756 29.408 30.300 -0.226 0.000 0.850 207 R HN 0.215 nan 8.270 nan 0.000 0.433 208 Y N 0.339 120.632 120.300 -0.012 0.000 2.181 208 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 208 Y C 2.255 178.152 175.900 -0.006 0.000 1.146 208 Y CA 0.906 59.001 58.100 -0.009 0.000 1.164 208 Y CB -0.689 37.765 38.460 -0.009 0.000 0.982 208 Y HN 0.033 nan 8.280 nan 0.000 0.515 209 I N -0.277 120.375 120.570 0.136 0.000 2.252 209 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 209 I C 2.258 178.405 176.117 0.049 0.000 1.102 209 I CA 1.287 62.632 61.300 0.075 0.000 1.385 209 I CB -0.467 37.560 38.000 0.044 0.000 1.064 209 I HN 0.211 nan 8.210 nan 0.000 0.414 210 Q N 0.073 119.893 119.800 0.033 0.000 2.181 210 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 210 Q C 2.024 178.044 176.000 0.032 0.000 0.980 210 Q CA 1.619 57.435 55.803 0.021 0.000 0.862 210 Q CB -0.036 28.705 28.738 0.004 0.000 0.905 210 Q HN 0.373 nan 8.270 nan 0.000 0.429 211 S N -1.510 114.224 115.700 0.056 0.000 2.593 211 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 211 S C 0.955 175.585 174.600 0.050 0.000 0.966 211 S CA 0.524 58.759 58.200 0.058 0.000 0.914 211 S CB 0.862 64.115 63.200 0.088 0.000 0.776 211 S HN 0.624 nan 8.310 nan 0.000 0.523 212 G N 0.921 109.749 108.800 0.047 0.000 2.175 212 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.182 212 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.182 212 G C 0.129 175.050 174.900 0.035 0.000 1.003 212 G CA -0.295 44.826 45.100 0.035 0.000 0.666 212 G HN 0.734 nan 8.290 nan 0.000 0.506 213 A N -0.214 122.637 122.820 0.051 0.000 2.386 213 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 213 A C 0.341 177.946 177.584 0.034 0.000 1.082 213 A CA 0.385 52.446 52.037 0.040 0.000 0.789 213 A CB 0.603 19.641 19.000 0.064 0.000 1.025 213 A HN 0.469 nan 8.150 nan 0.000 0.490 214 N N -0.062 118.649 118.700 0.019 0.000 2.405 214 N HA 0.465 5.205 4.740 -0.000 0.000 0.285 214 N C -1.189 174.325 175.510 0.007 0.000 1.262 214 N CA -0.514 52.545 53.050 0.014 0.000 0.773 214 N CB 1.928 40.419 38.487 0.007 0.000 1.490 214 N HN 0.303 nan 8.380 nan 0.000 0.486 215 V N 2.318 122.234 119.914 0.003 0.000 2.614 215 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 215 V C 1.194 177.278 176.094 -0.017 0.000 1.049 215 V CA 0.245 62.541 62.300 -0.006 0.000 1.038 215 V CB 1.227 33.045 31.823 -0.009 0.000 0.980 215 V HN 0.648 nan 8.190 nan 0.000 0.481 216 E N 2.061 122.246 120.200 -0.025 0.000 2.256 216 E HA 0.154 4.504 4.350 -0.000 0.000 0.198 216 E C 0.494 177.068 176.600 -0.043 0.000 0.908 216 E CA 0.674 57.056 56.400 -0.031 0.000 0.915 216 E CB 1.051 30.734 29.700 -0.029 0.000 0.890 216 E HN 0.793 nan 8.360 nan 0.000 0.484 217 S N -0.059 115.609 115.700 -0.053 0.000 2.570 217 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 217 S C -0.453 174.090 174.600 -0.096 0.000 1.149 217 S CA -0.760 57.394 58.200 -0.076 0.000 0.837 217 S CB 2.067 65.218 63.200 -0.082 0.000 1.124 217 S HN 0.019 nan 8.310 nan 0.000 0.465 218 T N -1.449 113.022 114.554 -0.139 0.000 2.900 218 T HA 0.929 5.279 4.350 -0.000 0.000 0.295 218 T C -0.462 174.062 174.700 -0.294 0.000 1.044 218 T CA -0.569 61.416 62.100 -0.193 0.000 0.995 218 T CB 1.363 70.113 68.868 -0.197 0.000 1.072 218 T HN 1.850 nan 8.240 nan 0.000 0.473 219 A N 1.274 123.874 122.820 -0.367 0.000 2.587 219 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 219 A C -2.098 175.170 177.584 -0.526 0.000 1.087 219 A CA -1.022 50.746 52.037 -0.448 0.000 0.692 219 A CB 1.206 19.989 19.000 -0.362 0.000 1.291 219 A HN 0.765 nan 8.150 nan 0.000 0.407 220 Y N -0.784 119.399 120.300 -0.195 0.000 2.377 220 Y HA 0.532 5.082 4.550 -0.000 0.000 0.339 220 Y C -0.616 175.137 175.900 -0.246 0.000 1.011 220 Y CA -0.766 57.243 58.100 -0.151 0.000 1.093 220 Y CB 1.401 39.799 38.460 -0.103 0.000 1.201 220 Y HN 0.698 nan 8.280 nan 0.000 0.455 221 W N 4.881 126.195 121.300 0.022 0.000 2.338 221 W HA 0.686 5.346 4.660 -0.000 0.000 0.307 221 W C -1.060 175.351 176.519 -0.181 0.000 1.167 221 W CA -0.383 56.911 57.345 -0.084 0.000 1.208 221 W CB 0.897 30.242 29.460 -0.191 0.000 1.228 221 W HN 0.220 nan 8.180 nan 0.000 0.499 222 L N 4.755 126.088 121.223 0.184 0.000 2.365 222 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 222 L C -0.917 176.197 176.870 0.407 0.000 1.000 222 L CA -1.378 53.534 54.840 0.119 0.000 0.819 222 L CB 1.109 43.254 42.059 0.144 0.000 1.284 222 L HN 0.238 nan 8.230 nan 0.000 0.418 223 Y N 1.257 121.505 120.300 -0.086 0.000 2.562 223 Y HA 0.677 5.227 4.550 0.000 0.000 0.343 223 Y C -0.008 175.748 175.900 -0.240 0.000 1.025 223 Y CA -1.354 56.615 58.100 -0.219 0.000 1.082 223 Y CB 2.034 40.004 38.460 -0.816 0.000 1.264 223 Y HN 0.541 nan 8.280 nan 0.000 0.478 224 R N 0.000 120.389 120.500 -0.184 0.000 2.786 224 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 224 R CA 0.000 55.924 56.100 -0.293 0.000 0.921 224 R CB 0.000 29.737 30.300 -0.939 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535