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 3mcs_1_A DATA FIRST_RESID 2 DATA SEQUENCE YAVPILNVYD FEVKKDKETS YKSATEDYVN KTXGVEQGVL GLFAATDERD DATA SEQUENCE KTTSYIVEIY NDYLAFSNHT KNQASKDFKA VIPQIAEGNL NSAEIDVQIA DATA SEQUENCE KDKKIEQNDN TFAVYTVIDV KPENDKEFAE IIKNIVETTF NEEGTLLVYL DATA SEQUENCE GTDRRNFNKW CLFEVYKDID SYLNHRSAKY FKDYITQTKD XIAGKKRAEL DATA SEQUENCE QVLKIENKGG LDYKKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.926 175.900 0.044 0.000 1.272 2 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 2 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 3 A N 0.847 123.736 122.820 0.115 0.000 2.303 3 A HA 0.743 5.063 4.320 0.000 0.000 0.317 3 A C -0.389 177.218 177.584 0.038 0.000 1.149 3 A CA -0.514 51.560 52.037 0.061 0.000 0.822 3 A CB 0.753 19.753 19.000 -0.000 0.000 1.131 3 A HN -0.006 nan 8.150 nan 0.000 0.493 4 V N 4.526 124.459 119.914 0.032 0.000 2.406 4 V HA 0.311 4.431 4.120 0.000 0.000 0.272 4 V C -1.911 174.113 176.094 -0.117 0.000 1.043 4 V CA -1.217 61.076 62.300 -0.013 0.000 0.915 4 V CB 1.093 32.947 31.823 0.051 0.000 0.988 4 V HN 0.841 nan 8.190 nan 0.000 0.466 5 P HA 0.253 nan 4.420 nan 0.000 0.275 5 P C -0.901 176.291 177.300 -0.180 0.000 1.227 5 P CA -0.230 62.686 63.100 -0.307 0.000 0.781 5 P CB 0.880 32.227 31.700 -0.588 0.000 0.906 6 I N 4.117 124.634 120.570 -0.087 0.000 2.312 6 I HA 0.255 4.425 4.170 0.000 0.000 0.290 6 I C 0.211 176.294 176.117 -0.058 0.000 1.008 6 I CA -0.753 60.506 61.300 -0.069 0.000 1.226 6 I CB 0.607 38.571 38.000 -0.059 0.000 1.371 6 I HN 0.241 nan 8.210 nan 0.000 0.468 7 L N 8.434 129.592 121.223 -0.108 0.000 2.342 7 L HA 0.547 4.887 4.340 0.000 0.000 0.276 7 L C -0.944 175.863 176.870 -0.106 0.000 0.997 7 L CA -0.054 54.727 54.840 -0.099 0.000 0.838 7 L CB 0.777 42.763 42.059 -0.123 0.000 1.224 7 L HN 0.399 nan 8.230 nan 0.000 0.416 8 N N 3.892 122.531 118.700 -0.101 0.000 2.284 8 N HA 0.580 5.320 4.740 0.000 0.000 0.300 8 N C -1.359 173.968 175.510 -0.306 0.000 1.047 8 N CA -0.369 52.522 53.050 -0.264 0.000 0.821 8 N CB 2.805 41.084 38.487 -0.347 0.000 1.337 8 N HN 0.294 nan 8.380 nan 0.000 0.482 9 V N 3.187 122.877 119.914 -0.373 0.000 2.350 9 V HA 0.369 4.490 4.120 0.000 0.000 0.285 9 V C -1.030 174.891 176.094 -0.287 0.000 1.014 9 V CA -0.647 61.496 62.300 -0.260 0.000 0.831 9 V CB 0.034 31.737 31.823 -0.199 0.000 1.000 9 V HN 0.488 nan 8.190 nan 0.000 0.433 10 Y N 3.072 123.429 120.300 0.096 0.000 2.342 10 Y HA 0.612 5.162 4.550 0.001 0.000 0.334 10 Y C 0.273 176.210 175.900 0.061 0.000 1.067 10 Y CA -0.909 57.270 58.100 0.132 0.000 1.128 10 Y CB 1.497 40.094 38.460 0.229 0.000 1.200 10 Y HN 0.849 nan 8.280 nan 0.000 0.464 11 D N 1.859 122.345 120.400 0.144 0.000 2.645 11 D HA 0.718 5.358 4.640 0.000 0.000 0.228 11 D C -1.277 175.041 176.300 0.030 0.000 1.148 11 D CA -0.632 53.271 54.000 -0.161 0.000 0.860 11 D CB 1.962 42.423 40.800 -0.565 0.000 1.548 11 D HN 0.301 nan 8.370 nan 0.000 0.460 12 F N -1.632 118.202 119.950 -0.194 0.000 2.719 12 F HA 0.493 5.021 4.527 0.000 0.000 0.309 12 F C -1.228 174.464 175.800 -0.181 0.000 1.138 12 F CA -1.263 56.650 58.000 -0.144 0.000 0.943 12 F CB 1.313 40.255 39.000 -0.096 0.000 1.304 12 F HN 0.436 nan 8.300 nan 0.000 0.445 13 E N 1.916 122.161 120.200 0.075 0.000 2.289 13 E HA 0.523 4.873 4.350 0.000 0.000 0.278 13 E C -1.248 175.379 176.600 0.045 0.000 1.032 13 E CA -0.697 55.684 56.400 -0.031 0.000 0.854 13 E CB 1.465 31.163 29.700 -0.003 0.000 1.046 13 E HN 0.615 nan 8.360 nan 0.000 0.409 14 V N 5.274 125.113 119.914 -0.124 0.000 2.509 14 V HA 0.144 4.265 4.120 0.000 0.000 0.284 14 V C 0.423 176.498 176.094 -0.032 0.000 1.047 14 V CA -0.605 61.636 62.300 -0.099 0.000 0.952 14 V CB 1.233 32.839 31.823 -0.362 0.000 0.988 14 V HN 0.719 nan 8.190 nan 0.000 0.469 15 K N 2.858 123.264 120.400 0.011 0.000 2.469 15 K HA 0.115 4.436 4.320 0.000 0.000 0.274 15 K C 1.594 178.200 176.600 0.010 0.000 0.983 15 K CA 0.520 56.813 56.287 0.010 0.000 0.974 15 K CB 0.328 32.837 32.500 0.015 0.000 0.913 15 K HN 0.775 nan 8.250 nan 0.000 0.493 16 K N 2.580 122.986 120.400 0.009 0.000 2.015 16 K HA -0.207 4.113 4.320 0.000 0.000 0.220 16 K C 1.094 177.709 176.600 0.024 0.000 1.055 16 K CA 2.493 58.788 56.287 0.013 0.000 0.951 16 K CB -0.934 31.573 32.500 0.012 0.000 0.725 16 K HN 0.904 nan 8.250 nan 0.000 0.449 17 D N -0.856 119.560 120.400 0.026 0.000 2.561 17 D HA 0.103 4.743 4.640 0.000 0.000 0.232 17 D C 0.168 176.496 176.300 0.046 0.000 1.198 17 D CA -0.085 53.936 54.000 0.034 0.000 0.826 17 D CB 0.810 41.626 40.800 0.026 0.000 0.992 17 D HN 0.347 nan 8.370 nan 0.000 0.490 18 K N 0.349 120.784 120.400 0.060 0.000 2.592 18 K HA 0.152 4.472 4.320 0.000 0.000 0.203 18 K C 0.911 177.599 176.600 0.147 0.000 1.070 18 K CA -0.142 56.197 56.287 0.087 0.000 1.062 18 K CB 0.854 33.401 32.500 0.078 0.000 0.814 18 K HN 0.237 nan 8.250 nan 0.000 0.502 19 E N 0.563 120.849 120.200 0.143 0.000 2.085 19 E HA -0.141 4.209 4.350 0.000 0.000 0.194 19 E C 1.163 177.895 176.600 0.219 0.000 0.994 19 E CA 1.527 58.065 56.400 0.230 0.000 0.801 19 E CB -0.019 29.783 29.700 0.170 0.000 0.743 19 E HN 0.122 nan 8.360 nan 0.000 0.453 20 T N 0.794 115.427 114.554 0.131 0.000 2.684 20 T HA -0.147 4.203 4.350 0.000 0.000 0.267 20 T C 2.191 176.948 174.700 0.095 0.000 1.036 20 T CA 1.505 63.660 62.100 0.091 0.000 1.148 20 T CB -0.217 68.690 68.868 0.064 0.000 0.863 20 T HN 0.052 nan 8.240 nan 0.000 0.436 21 S N 0.289 116.059 115.700 0.116 0.000 2.382 21 S HA -0.095 4.376 4.470 0.000 0.000 0.228 21 S C 1.738 176.442 174.600 0.173 0.000 1.027 21 S CA 1.100 59.371 58.200 0.117 0.000 0.991 21 S CB -0.469 62.792 63.200 0.102 0.000 0.823 21 S HN 0.655 nan 8.310 nan 0.000 0.469 22 Y N 2.565 122.930 120.300 0.108 0.000 2.128 22 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 22 Y C 1.908 177.905 175.900 0.163 0.000 1.154 22 Y CA 1.597 59.794 58.100 0.161 0.000 1.149 22 Y CB -0.482 38.069 38.460 0.152 0.000 0.976 22 Y HN 0.080 nan 8.280 nan 0.000 0.505 23 K N -0.263 119.980 120.400 -0.261 0.000 2.026 23 K HA -0.140 4.181 4.320 0.000 0.000 0.208 23 K C 2.495 179.004 176.600 -0.153 0.000 1.048 23 K CA 1.465 57.535 56.287 -0.362 0.000 0.929 23 K CB -0.393 32.003 32.500 -0.174 0.000 0.713 23 K HN 0.211 nan 8.250 nan 0.000 0.439 24 S N 0.558 116.233 115.700 -0.041 0.000 2.359 24 S HA -0.176 4.295 4.470 0.000 0.000 0.224 24 S C 2.063 176.684 174.600 0.035 0.000 1.035 24 S CA 1.432 59.634 58.200 0.003 0.000 1.018 24 S CB -0.227 62.991 63.200 0.031 0.000 0.876 24 S HN 0.453 nan 8.310 nan 0.000 0.448 25 A N 0.405 123.282 122.820 0.096 0.000 1.930 25 A HA -0.067 4.253 4.320 0.000 0.000 0.217 25 A C 2.281 179.976 177.584 0.184 0.000 1.175 25 A CA 2.002 54.161 52.037 0.202 0.000 0.627 25 A CB -1.110 18.074 19.000 0.306 0.000 0.815 25 A HN 0.525 nan 8.150 nan 0.000 0.443 26 T N -0.163 114.446 114.554 0.093 0.000 2.857 26 T HA -0.085 4.266 4.350 0.000 0.000 0.266 26 T C 1.736 176.389 174.700 -0.078 0.000 1.048 26 T CA 1.435 63.495 62.100 -0.066 0.000 1.139 26 T CB -0.184 68.627 68.868 -0.096 0.000 0.874 26 T HN 0.632 nan 8.240 nan 0.000 0.455 27 E N 1.114 121.273 120.200 -0.068 0.000 2.038 27 E HA -0.169 4.182 4.350 0.000 0.000 0.195 27 E C 2.066 178.642 176.600 -0.040 0.000 1.000 27 E CA 1.324 57.688 56.400 -0.059 0.000 0.803 27 E CB -0.141 29.529 29.700 -0.050 0.000 0.750 27 E HN 0.388 nan 8.360 nan 0.000 0.448 28 D N -0.022 120.376 120.400 -0.003 0.000 2.123 28 D HA -0.199 4.441 4.640 0.000 0.000 0.196 28 D C 1.722 178.033 176.300 0.018 0.000 0.992 28 D CA 1.017 55.027 54.000 0.016 0.000 0.833 28 D CB -0.467 40.366 40.800 0.055 0.000 0.954 28 D HN 0.209 nan 8.370 nan 0.000 0.455 29 Y N 1.467 121.674 120.300 -0.156 0.000 2.145 29 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 29 Y C 2.171 177.969 175.900 -0.170 0.000 1.145 29 Y CA 1.086 59.050 58.100 -0.227 0.000 1.148 29 Y CB -0.443 37.632 38.460 -0.641 0.000 0.981 29 Y HN -0.176 nan 8.280 nan 0.000 0.507 30 V N 1.036 120.789 119.914 -0.267 0.000 2.358 30 V HA -0.291 3.829 4.120 0.000 0.000 0.246 30 V C 2.073 178.025 176.094 -0.237 0.000 1.047 30 V CA 2.132 64.238 62.300 -0.323 0.000 1.035 30 V CB -0.712 30.985 31.823 -0.210 0.000 0.658 30 V HN 0.440 nan 8.190 nan 0.000 0.452 31 N N 0.125 118.736 118.700 -0.149 0.000 2.188 31 N HA -0.140 4.601 4.740 0.000 0.000 0.184 31 N C 1.831 177.286 175.510 -0.092 0.000 1.018 31 N CA 1.230 54.216 53.050 -0.106 0.000 0.858 31 N CB -0.232 38.214 38.487 -0.067 0.000 0.989 31 N HN 0.502 nan 8.380 nan 0.000 0.426 32 K N 0.256 120.605 120.400 -0.084 0.000 2.186 32 K HA 0.040 4.361 4.320 0.000 0.000 0.202 32 K C 0.432 176.993 176.600 -0.066 0.000 1.052 32 K CA 0.552 56.808 56.287 -0.052 0.000 0.965 32 K CB 0.111 32.604 32.500 -0.012 0.000 0.746 32 K HN 0.011 nan 8.250 nan 0.000 0.457 36 V N 0.726 120.625 119.914 -0.025 0.000 3.359 36 V HA 0.299 4.419 4.120 0.000 0.000 0.245 36 V C 0.768 176.864 176.094 0.002 0.000 1.247 36 V CA 0.502 62.796 62.300 -0.010 0.000 1.145 36 V CB 0.950 32.769 31.823 -0.006 0.000 0.906 36 V HN 0.267 nan 8.190 nan 0.000 0.464 37 E N 0.803 121.011 120.200 0.012 0.000 2.283 37 E HA 0.360 4.710 4.350 0.000 0.000 0.271 37 E C -0.617 176.004 176.600 0.034 0.000 1.031 37 E CA -0.482 55.942 56.400 0.040 0.000 0.868 37 E CB 0.746 30.505 29.700 0.098 0.000 1.094 37 E HN 0.204 nan 8.360 nan 0.000 0.401 38 Q N 0.100 119.925 119.800 0.043 0.000 2.230 38 Q HA 0.296 4.636 4.340 0.000 0.000 0.248 38 Q C 0.738 176.777 176.000 0.064 0.000 0.915 38 Q CA 0.094 55.919 55.803 0.036 0.000 0.900 38 Q CB 1.583 30.335 28.738 0.024 0.000 1.229 38 Q HN 0.935 nan 8.270 nan 0.000 0.439 39 G N 0.800 109.629 108.800 0.049 0.000 2.162 39 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 39 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 39 G C 0.018 174.988 174.900 0.116 0.000 0.976 39 G CA 0.360 45.503 45.100 0.073 0.000 0.655 39 G HN 0.500 nan 8.290 nan 0.000 0.533 40 V N 1.425 121.378 119.914 0.064 0.000 2.385 40 V HA 0.620 4.740 4.120 0.000 0.000 0.269 40 V C 1.464 177.473 176.094 -0.142 0.000 1.043 40 V CA -0.173 62.086 62.300 -0.069 0.000 0.906 40 V CB 0.980 32.742 31.823 -0.101 0.000 0.995 40 V HN 0.270 nan 8.190 nan 0.000 0.467 41 L N 6.371 127.477 121.223 -0.195 0.000 2.307 41 L HA 0.505 4.846 4.340 0.000 0.000 0.211 41 L C 1.072 177.894 176.870 -0.080 0.000 1.099 41 L CA 0.932 55.708 54.840 -0.106 0.000 0.816 41 L CB -0.056 41.950 42.059 -0.087 0.000 0.952 41 L HN 0.847 nan 8.230 nan 0.000 0.455 42 G N -0.338 108.352 108.800 -0.183 0.000 2.404 42 G HA2 0.456 4.416 3.960 0.000 0.000 0.298 42 G HA3 0.456 4.416 3.960 0.000 0.000 0.298 42 G C -2.153 172.495 174.900 -0.420 0.000 1.577 42 G CA -0.661 44.278 45.100 -0.268 0.000 0.847 42 G HN -0.175 nan 8.290 nan 0.000 0.598 43 L N 0.224 120.989 121.223 -0.763 0.000 2.408 43 L HA 0.820 5.160 4.340 0.000 0.000 0.268 43 L C -1.180 175.211 176.870 -0.798 0.000 0.986 43 L CA -0.519 54.001 54.840 -0.534 0.000 0.820 43 L CB 2.042 43.878 42.059 -0.372 0.000 1.303 43 L HN 0.486 nan 8.230 nan 0.000 0.411 44 F N 2.167 122.096 119.950 -0.035 0.000 2.659 44 F HA 0.704 5.231 4.527 0.000 0.000 0.342 44 F C 0.190 175.989 175.800 -0.001 0.000 1.168 44 F CA -0.818 57.183 58.000 0.002 0.000 1.003 44 F CB 1.566 40.578 39.000 0.020 0.000 1.267 44 F HN 0.434 nan 8.300 nan 0.000 0.463 45 A N 2.398 125.305 122.820 0.145 0.000 2.274 45 A HA 0.936 5.257 4.320 0.000 0.000 0.309 45 A C -0.427 177.250 177.584 0.154 0.000 1.226 45 A CA -0.108 52.012 52.037 0.139 0.000 0.853 45 A CB 0.599 19.644 19.000 0.075 0.000 1.146 45 A HN 0.936 nan 8.150 nan 0.000 0.518 46 A N 1.797 124.729 122.820 0.186 0.000 2.530 46 A HA 0.965 5.285 4.320 0.000 0.000 0.288 46 A C -0.294 177.428 177.584 0.230 0.000 1.172 46 A CA -0.568 51.576 52.037 0.177 0.000 0.733 46 A CB 1.345 20.442 19.000 0.161 0.000 1.320 46 A HN 0.893 nan 8.150 nan 0.000 0.419 47 T N 0.735 115.406 114.554 0.196 0.000 2.933 47 T HA 0.535 4.885 4.350 0.000 0.000 0.305 47 T C -1.895 172.902 174.700 0.163 0.000 1.092 47 T CA -0.350 61.874 62.100 0.207 0.000 1.008 47 T CB 1.670 70.669 68.868 0.219 0.000 1.102 47 T HN 0.613 nan 8.240 nan 0.000 0.469 48 D N 1.334 121.843 120.400 0.181 0.000 2.414 48 D HA 0.271 4.912 4.640 0.000 0.000 0.232 48 D C 0.499 176.850 176.300 0.084 0.000 1.070 48 D CA -0.522 53.567 54.000 0.148 0.000 0.839 48 D CB 1.154 42.111 40.800 0.262 0.000 1.079 48 D HN 0.513 nan 8.370 nan 0.000 0.521 49 E N 2.254 122.493 120.200 0.065 0.000 2.474 49 E HA 0.094 4.444 4.350 0.000 0.000 0.195 49 E C 0.167 176.792 176.600 0.042 0.000 1.039 49 E CA -0.154 56.274 56.400 0.047 0.000 0.881 49 E CB 0.701 30.431 29.700 0.051 0.000 0.970 49 E HN 0.265 nan 8.360 nan 0.000 0.486 50 R N 1.854 122.384 120.500 0.050 0.000 2.537 50 R HA -0.025 4.315 4.340 0.000 0.000 0.280 50 R C 0.138 176.461 176.300 0.039 0.000 1.058 50 R CA 0.085 56.213 56.100 0.046 0.000 1.057 50 R CB 0.366 30.699 30.300 0.055 0.000 0.973 50 R HN 0.023 nan 8.270 nan 0.000 0.438 51 D N 0.746 121.165 120.400 0.032 0.000 4.435 51 D HA -0.251 4.389 4.640 0.000 0.000 0.221 51 D C -0.552 175.759 176.300 0.017 0.000 1.021 51 D CA 1.838 55.853 54.000 0.026 0.000 2.165 51 D CB -0.397 40.420 40.800 0.028 0.000 1.159 51 D HN 0.539 nan 8.370 nan 0.000 0.408 52 K N 0.170 120.578 120.400 0.012 0.000 2.507 52 K HA 0.499 4.819 4.320 0.000 0.000 0.251 52 K C -1.145 175.443 176.600 -0.020 0.000 0.943 52 K CA -0.374 55.911 56.287 -0.003 0.000 0.794 52 K CB 2.353 34.849 32.500 -0.006 0.000 1.188 52 K HN -0.072 nan 8.250 nan 0.000 0.428 53 T N 2.500 117.033 114.554 -0.036 0.000 2.831 53 T HA 0.025 4.376 4.350 0.000 0.000 0.291 53 T C -0.059 174.548 174.700 -0.156 0.000 0.981 53 T CA 0.525 62.583 62.100 -0.071 0.000 1.174 53 T CB 0.032 68.852 68.868 -0.080 0.000 0.929 53 T HN 0.387 nan 8.240 nan 0.000 0.532 54 T N 3.197 117.658 114.554 -0.155 0.000 2.807 54 T HA 0.412 4.762 4.350 0.000 0.000 0.279 54 T C 0.186 174.655 174.700 -0.385 0.000 0.993 54 T CA -0.640 61.287 62.100 -0.287 0.000 0.970 54 T CB 1.519 70.258 68.868 -0.214 0.000 0.950 54 T HN 0.528 nan 8.240 nan 0.000 0.441 55 S N 2.783 118.050 115.700 -0.723 0.000 2.537 55 S HA 0.546 5.016 4.470 0.000 0.000 0.275 55 S C -1.301 173.015 174.600 -0.473 0.000 1.272 55 S CA -0.435 57.396 58.200 -0.616 0.000 1.050 55 S CB 0.062 62.534 63.200 -1.212 0.000 0.961 55 S HN 0.543 nan 8.310 nan 0.000 0.496 56 Y N 3.429 123.683 120.300 -0.077 0.000 2.425 56 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 56 Y C -0.003 175.910 175.900 0.021 0.000 0.969 56 Y CA -0.849 57.219 58.100 -0.053 0.000 1.052 56 Y CB 1.716 40.106 38.460 -0.117 0.000 1.215 56 Y HN 0.514 nan 8.280 nan 0.000 0.451 57 I N 4.014 124.720 120.570 0.226 0.000 2.500 57 I HA 0.331 4.501 4.170 0.000 0.000 0.286 57 I C -1.232 174.991 176.117 0.175 0.000 1.063 57 I CA -0.931 60.511 61.300 0.237 0.000 1.062 57 I CB 1.704 39.923 38.000 0.365 0.000 1.223 57 I HN 0.217 nan 8.210 nan 0.000 0.435 58 V N 6.010 125.928 119.914 0.008 0.000 2.383 58 V HA 0.326 4.447 4.120 0.000 0.000 0.275 58 V C 0.047 176.252 176.094 0.185 0.000 1.036 58 V CA -0.366 61.883 62.300 -0.086 0.000 0.889 58 V CB 1.222 32.672 31.823 -0.622 0.000 0.985 58 V HN 0.684 nan 8.190 nan 0.000 0.459 59 E N 4.700 125.011 120.200 0.184 0.000 2.210 59 E HA 0.632 4.982 4.350 0.000 0.000 0.266 59 E C -1.027 175.570 176.600 -0.004 0.000 0.883 59 E CA -0.586 55.895 56.400 0.135 0.000 0.761 59 E CB 3.158 33.114 29.700 0.426 0.000 1.156 59 E HN 0.600 nan 8.360 nan 0.000 0.412 60 I N 3.187 123.587 120.570 -0.283 0.000 2.499 60 I HA 0.398 4.568 4.170 0.000 0.000 0.288 60 I C -1.725 174.069 176.117 -0.537 0.000 1.048 60 I CA -0.633 60.503 61.300 -0.274 0.000 1.062 60 I CB 0.941 38.822 38.000 -0.198 0.000 1.238 60 I HN 0.519 nan 8.210 nan 0.000 0.426 61 Y N 5.173 125.442 120.300 -0.051 0.000 2.602 61 Y HA 0.385 4.936 4.550 0.000 0.000 0.342 61 Y C 0.845 176.701 175.900 -0.074 0.000 1.029 61 Y CA -0.817 57.266 58.100 -0.029 0.000 1.080 61 Y CB 0.923 39.422 38.460 0.064 0.000 1.284 61 Y HN 0.469 nan 8.280 nan 0.000 0.485 62 N N 0.607 119.369 118.700 0.105 0.000 2.270 62 N HA -0.085 4.656 4.740 0.000 0.000 0.181 62 N C -0.686 174.815 175.510 -0.015 0.000 1.016 62 N CA 1.470 54.520 53.050 -0.002 0.000 0.870 62 N CB -0.066 38.419 38.487 -0.003 0.000 0.979 62 N HN 0.924 nan 8.380 nan 0.000 0.431 63 D N -2.861 117.557 120.400 0.031 0.000 2.692 63 D HA -0.012 4.628 4.640 0.000 0.000 0.290 63 D C 0.651 176.974 176.300 0.039 0.000 1.281 63 D CA -0.685 53.305 54.000 -0.016 0.000 0.804 63 D CB -0.320 40.406 40.800 -0.123 0.000 1.331 63 D HN 0.022 nan 8.370 nan 0.000 0.432 64 Y N -0.352 119.983 120.300 0.060 0.000 2.421 64 Y HA 0.061 4.612 4.550 0.000 0.000 0.292 64 Y C 1.695 177.668 175.900 0.122 0.000 1.136 64 Y CA 0.672 58.831 58.100 0.099 0.000 1.255 64 Y CB -0.492 38.011 38.460 0.071 0.000 0.991 64 Y HN 0.310 nan 8.280 nan 0.000 0.552 65 L N 1.516 122.627 121.223 -0.187 0.000 2.072 65 L HA 0.148 4.488 4.340 0.000 0.000 0.205 65 L C 2.474 179.344 176.870 0.001 0.000 1.079 65 L CA 1.699 56.493 54.840 -0.075 0.000 0.752 65 L CB -1.284 40.657 42.059 -0.197 0.000 0.906 65 L HN 0.267 nan 8.230 nan 0.000 0.436 66 A N -0.741 122.082 122.820 0.006 0.000 1.902 66 A HA -0.265 4.056 4.320 0.000 0.000 0.217 66 A C 2.266 179.847 177.584 -0.005 0.000 1.181 66 A CA 1.929 53.993 52.037 0.046 0.000 0.623 66 A CB -1.179 17.890 19.000 0.114 0.000 0.818 66 A HN 0.557 nan 8.150 nan 0.000 0.443 67 F N 1.221 121.039 119.950 -0.220 0.000 2.113 67 F HA -0.143 4.384 4.527 0.000 0.000 0.297 67 F C 2.760 178.463 175.800 -0.162 0.000 1.103 67 F CA 1.934 59.651 58.000 -0.470 0.000 1.248 67 F CB -0.566 38.212 39.000 -0.371 0.000 0.999 67 F HN 0.267 nan 8.300 nan 0.000 0.475 68 S N 0.415 116.057 115.700 -0.097 0.000 2.383 68 S HA -0.232 4.238 4.470 0.000 0.000 0.229 68 S C 1.973 176.470 174.600 -0.171 0.000 1.030 68 S CA 1.734 59.843 58.200 -0.151 0.000 1.002 68 S CB -0.697 62.541 63.200 0.064 0.000 0.829 68 S HN 0.534 nan 8.310 nan 0.000 0.467 69 N N 0.653 119.295 118.700 -0.096 0.000 2.188 69 N HA -0.095 4.645 4.740 0.000 0.000 0.184 69 N C 1.592 177.053 175.510 -0.082 0.000 1.018 69 N CA 1.505 54.516 53.050 -0.066 0.000 0.858 69 N CB -0.841 37.636 38.487 -0.018 0.000 0.989 69 N HN 0.781 nan 8.380 nan 0.000 0.426 70 H N 0.631 119.572 119.070 -0.214 0.000 2.353 70 H HA -0.064 4.492 4.556 0.000 0.000 0.300 70 H C 1.939 177.141 175.328 -0.209 0.000 1.090 70 H CA 2.390 58.328 56.048 -0.182 0.000 1.327 70 H CB -0.371 29.261 29.762 -0.217 0.000 1.383 70 H HN 0.230 nan 8.280 nan 0.000 0.508 71 T N -2.131 112.162 114.554 -0.436 0.000 3.051 71 T HA -0.035 4.315 4.350 0.000 0.000 0.269 71 T C 1.561 176.102 174.700 -0.265 0.000 1.127 71 T CA 1.086 62.937 62.100 -0.414 0.000 1.107 71 T CB -0.071 68.533 68.868 -0.440 0.000 0.898 71 T HN 0.397 nan 8.240 nan 0.000 0.517 72 K N 0.182 120.457 120.400 -0.209 0.000 2.354 72 K HA 0.243 4.563 4.320 0.000 0.000 0.194 72 K C 0.836 177.369 176.600 -0.112 0.000 1.038 72 K CA -0.382 55.825 56.287 -0.133 0.000 1.052 72 K CB 0.172 32.616 32.500 -0.094 0.000 0.861 72 K HN 0.202 nan 8.250 nan 0.000 0.535 73 N N 1.108 119.728 118.700 -0.133 0.000 2.347 73 N HA -0.043 4.697 4.740 0.000 0.000 0.253 73 N C 0.895 176.358 175.510 -0.079 0.000 1.274 73 N CA 0.276 53.274 53.050 -0.086 0.000 0.941 73 N CB 1.243 39.697 38.487 -0.056 0.000 1.200 73 N HN -0.126 nan 8.380 nan 0.000 0.514 74 Q N 1.167 120.945 119.800 -0.038 0.000 2.084 74 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 74 Q C 1.642 177.650 176.000 0.013 0.000 0.978 74 Q CA 2.177 57.971 55.803 -0.015 0.000 0.844 74 Q CB -0.619 28.117 28.738 -0.003 0.000 0.898 74 Q HN 0.693 nan 8.270 nan 0.000 0.426 75 A N -0.497 122.339 122.820 0.028 0.000 1.873 75 A HA -0.263 4.057 4.320 0.000 0.000 0.218 75 A C 2.320 180.040 177.584 0.226 0.000 1.193 75 A CA 2.254 54.362 52.037 0.118 0.000 0.629 75 A CB -1.371 17.680 19.000 0.086 0.000 0.826 75 A HN 0.452 nan 8.150 nan 0.000 0.447 76 S N -0.704 115.054 115.700 0.097 0.000 2.368 76 S HA -0.131 4.339 4.470 0.000 0.000 0.224 76 S C 2.317 176.913 174.600 -0.007 0.000 1.029 76 S CA 2.280 60.517 58.200 0.061 0.000 0.988 76 S CB -0.491 62.534 63.200 -0.292 0.000 0.838 76 S HN 0.804 nan 8.310 nan 0.000 0.462 77 K N 0.985 121.360 120.400 -0.042 0.000 2.103 77 K HA -0.117 4.203 4.320 0.000 0.000 0.207 77 K C 1.696 178.284 176.600 -0.021 0.000 1.048 77 K CA 1.947 58.205 56.287 -0.048 0.000 0.930 77 K CB -1.272 31.199 32.500 -0.049 0.000 0.716 77 K HN 0.554 nan 8.250 nan 0.000 0.444 78 D N -0.921 119.497 120.400 0.030 0.000 2.123 78 D HA -0.006 4.634 4.640 0.000 0.000 0.200 78 D C 1.687 178.026 176.300 0.065 0.000 0.976 78 D CA 0.798 54.826 54.000 0.047 0.000 0.831 78 D CB -0.333 40.514 40.800 0.078 0.000 0.974 78 D HN 0.398 nan 8.370 nan 0.000 0.469 79 F N 2.000 121.889 119.950 -0.102 0.000 2.113 79 F HA -0.185 4.343 4.527 0.000 0.000 0.297 79 F C 2.288 177.946 175.800 -0.236 0.000 1.103 79 F CA 1.206 59.079 58.000 -0.212 0.000 1.248 79 F CB -0.250 38.442 39.000 -0.513 0.000 0.999 79 F HN -0.232 nan 8.300 nan 0.000 0.475 80 K N 0.180 120.423 120.400 -0.261 0.000 2.280 80 K HA 0.019 4.339 4.320 0.000 0.000 0.202 80 K C 2.276 178.711 176.600 -0.276 0.000 1.047 80 K CA 0.753 56.838 56.287 -0.336 0.000 0.942 80 K CB -1.267 31.105 32.500 -0.213 0.000 0.739 80 K HN 0.486 nan 8.250 nan 0.000 0.457 81 A N -0.001 122.704 122.820 -0.191 0.000 2.066 81 A HA 0.022 4.342 4.320 0.000 0.000 0.218 81 A C 2.207 179.690 177.584 -0.167 0.000 1.157 81 A CA 1.150 53.100 52.037 -0.145 0.000 0.670 81 A CB -0.112 18.838 19.000 -0.084 0.000 0.804 81 A HN 0.261 nan 8.150 nan 0.000 0.453 82 V N -0.416 119.361 119.914 -0.228 0.000 3.125 82 V HA -0.024 4.096 4.120 0.000 0.000 0.249 82 V C 2.187 178.094 176.094 -0.312 0.000 1.113 82 V CA 0.583 62.758 62.300 -0.209 0.000 1.106 82 V CB -0.341 31.411 31.823 -0.120 0.000 0.768 82 V HN 0.529 nan 8.190 nan 0.000 0.468 83 I N 1.029 121.286 120.570 -0.523 0.000 2.113 83 I HA -0.244 3.927 4.170 0.000 0.000 0.242 83 I C -0.187 175.685 176.117 -0.409 0.000 1.064 83 I CA 2.153 63.081 61.300 -0.619 0.000 1.320 83 I CB -1.434 36.099 38.000 -0.779 0.000 1.028 83 I HN 0.355 nan 8.210 nan 0.000 0.406 84 P HA -0.196 nan 4.420 nan 0.000 0.217 84 P C 1.377 178.589 177.300 -0.148 0.000 1.148 84 P CA 1.464 64.439 63.100 -0.208 0.000 0.828 84 P CB -0.102 31.500 31.700 -0.162 0.000 0.783 85 Q N -0.844 118.878 119.800 -0.130 0.000 2.224 85 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 85 Q C 1.951 177.922 176.000 -0.048 0.000 0.970 85 Q CA 1.112 56.870 55.803 -0.074 0.000 0.865 85 Q CB -0.320 28.385 28.738 -0.055 0.000 0.922 85 Q HN 0.430 nan 8.270 nan 0.000 0.445 86 I N -4.469 116.063 120.570 -0.064 0.000 4.154 86 I HA 0.429 4.600 4.170 0.000 0.000 0.334 86 I C 0.295 176.429 176.117 0.028 0.000 1.371 86 I CA -0.518 60.792 61.300 0.016 0.000 1.110 86 I CB 0.685 38.749 38.000 0.106 0.000 1.085 86 I HN -0.206 nan 8.210 nan 0.000 0.398 87 A N 1.348 124.116 122.820 -0.086 0.000 2.304 87 A HA 0.486 4.806 4.320 0.000 0.000 0.323 87 A C 0.677 178.241 177.584 -0.033 0.000 1.195 87 A CA -0.349 51.652 52.037 -0.061 0.000 0.826 87 A CB 1.445 20.217 19.000 -0.381 0.000 1.184 87 A HN 0.281 nan 8.150 nan 0.000 0.496 88 E N 2.206 122.420 120.200 0.022 0.000 2.042 88 E HA 0.319 4.670 4.350 0.000 0.000 0.189 88 E C 0.930 177.526 176.600 -0.006 0.000 0.974 88 E CA 1.811 58.212 56.400 0.002 0.000 0.806 88 E CB 0.091 29.796 29.700 0.009 0.000 0.769 88 E HN 0.974 nan 8.360 nan 0.000 0.451 89 G N -2.469 106.339 108.800 0.013 0.000 2.500 89 G HA2 0.311 4.272 3.960 0.000 0.000 0.299 89 G HA3 0.311 4.272 3.960 0.000 0.000 0.299 89 G C -0.535 174.383 174.900 0.029 0.000 1.242 89 G CA 0.025 45.127 45.100 0.004 0.000 0.859 89 G HN 0.104 nan 8.290 nan 0.000 0.481 90 N N -1.098 117.615 118.700 0.021 0.000 3.788 90 N HA -0.230 4.511 4.740 0.000 0.000 0.214 90 N C 1.012 176.548 175.510 0.043 0.000 0.294 90 N CA 1.834 54.904 53.050 0.034 0.000 2.466 90 N CB -0.930 37.580 38.487 0.038 0.000 1.407 90 N HN 1.752 nan 8.380 nan 0.000 0.362 91 L N 0.025 121.298 121.223 0.084 0.000 3.632 91 L HA -0.226 4.115 4.340 0.000 0.000 0.510 91 L C -1.005 175.930 176.870 0.108 0.000 1.299 91 L CA 0.163 55.059 54.840 0.092 0.000 0.829 91 L CB -0.913 41.136 42.059 -0.018 0.000 1.559 91 L HN 0.505 nan 8.230 nan 0.000 0.857 92 N N 0.905 119.676 118.700 0.119 0.000 2.434 92 N HA 0.680 5.420 4.740 0.000 0.000 0.266 92 N C -0.062 175.535 175.510 0.146 0.000 1.223 92 N CA 0.292 53.405 53.050 0.106 0.000 0.972 92 N CB 1.604 40.135 38.487 0.074 0.000 1.207 92 N HN 0.458 nan 8.380 nan 0.000 0.525 93 S N -1.973 113.782 115.700 0.092 0.000 2.605 93 S HA 0.676 5.146 4.470 0.000 0.000 0.279 93 S C -1.320 173.251 174.600 -0.048 0.000 1.166 93 S CA -1.105 57.097 58.200 0.004 0.000 0.975 93 S CB 0.695 63.946 63.200 0.085 0.000 1.111 93 S HN 0.681 nan 8.310 nan 0.000 0.465 94 A N 2.895 125.663 122.820 -0.088 0.000 2.290 94 A HA 0.707 5.027 4.320 0.000 0.000 0.310 94 A C 0.034 177.548 177.584 -0.117 0.000 1.202 94 A CA -0.627 51.383 52.037 -0.045 0.000 0.837 94 A CB 0.437 19.465 19.000 0.047 0.000 1.139 94 A HN 0.841 nan 8.150 nan 0.000 0.509 95 E N 1.964 122.112 120.200 -0.087 0.000 2.156 95 E HA 0.497 4.847 4.350 0.000 0.000 0.279 95 E C -1.108 175.451 176.600 -0.069 0.000 0.965 95 E CA -0.165 56.170 56.400 -0.108 0.000 0.789 95 E CB 1.655 31.295 29.700 -0.099 0.000 1.098 95 E HN 0.602 nan 8.360 nan 0.000 0.397 96 I N 2.211 122.740 120.570 -0.069 0.000 2.465 96 I HA 0.183 4.354 4.170 0.000 0.000 0.291 96 I C -0.445 175.644 176.117 -0.046 0.000 1.014 96 I CA -0.984 60.292 61.300 -0.040 0.000 1.093 96 I CB 1.697 39.697 38.000 0.000 0.000 1.267 96 I HN 0.270 nan 8.210 nan 0.000 0.431 97 D N 5.973 126.345 120.400 -0.046 0.000 2.338 97 D HA 0.143 4.783 4.640 0.000 0.000 0.255 97 D C -0.119 176.179 176.300 -0.004 0.000 1.237 97 D CA 0.028 54.010 54.000 -0.030 0.000 0.883 97 D CB 1.385 42.161 40.800 -0.041 0.000 1.087 97 D HN 0.062 nan 8.370 nan 0.000 0.485 98 V N 4.156 124.088 119.914 0.029 0.000 2.521 98 V HA -0.045 4.076 4.120 0.000 0.000 0.286 98 V C 1.428 177.649 176.094 0.212 0.000 1.034 98 V CA 0.102 62.460 62.300 0.097 0.000 1.045 98 V CB 1.287 33.125 31.823 0.026 0.000 0.974 98 V HN 0.451 nan 8.190 nan 0.000 0.480 99 Q N 3.744 123.655 119.800 0.184 0.000 2.287 99 Q HA 0.384 4.725 4.340 0.000 0.000 0.201 99 Q C 0.148 176.226 176.000 0.131 0.000 0.946 99 Q CA 1.014 56.917 55.803 0.167 0.000 0.868 99 Q CB 0.886 29.771 28.738 0.245 0.000 0.967 99 Q HN 0.682 nan 8.270 nan 0.000 0.516 100 I N 0.164 120.835 120.570 0.168 0.000 2.569 100 I HA 0.530 4.700 4.170 0.000 0.000 0.290 100 I C -1.202 175.010 176.117 0.159 0.000 1.088 100 I CA -0.957 60.413 61.300 0.117 0.000 1.047 100 I CB 2.305 40.346 38.000 0.068 0.000 1.237 100 I HN -0.136 nan 8.210 nan 0.000 0.421 101 A N 6.087 128.995 122.820 0.147 0.000 2.446 101 A HA 0.762 5.082 4.320 0.000 0.000 0.282 101 A C -1.000 176.615 177.584 0.053 0.000 1.102 101 A CA -0.615 51.498 52.037 0.128 0.000 0.737 101 A CB 0.991 19.922 19.000 -0.115 0.000 1.212 101 A HN 0.709 nan 8.150 nan 0.000 0.434 102 K N 2.100 122.485 120.400 -0.026 0.000 2.482 102 K HA 0.608 4.928 4.320 0.000 0.000 0.251 102 K C -1.750 174.655 176.600 -0.325 0.000 0.936 102 K CA -0.661 55.375 56.287 -0.419 0.000 0.791 102 K CB 2.540 34.365 32.500 -1.126 0.000 1.213 102 K HN 0.871 nan 8.250 nan 0.000 0.428 103 D N 1.123 121.497 120.400 -0.042 0.000 2.615 103 D HA 0.382 5.022 4.640 0.000 0.000 0.267 103 D C -1.054 175.442 176.300 0.327 0.000 1.236 103 D CA -0.830 53.318 54.000 0.247 0.000 0.839 103 D CB 1.181 42.115 40.800 0.223 0.000 1.380 103 D HN 0.221 nan 8.370 nan 0.000 0.433 104 K N -0.458 120.100 120.400 0.262 0.000 2.306 104 K HA 0.428 4.748 4.320 0.000 0.000 0.236 104 K C -0.325 176.347 176.600 0.121 0.000 1.013 104 K CA -1.226 55.158 56.287 0.161 0.000 0.857 104 K CB 1.814 34.363 32.500 0.081 0.000 1.214 104 K HN 0.198 nan 8.250 nan 0.000 0.449 105 K N 2.224 122.674 120.400 0.083 0.000 2.379 105 K HA 0.200 4.520 4.320 0.000 0.000 0.284 105 K C -0.593 176.041 176.600 0.056 0.000 1.044 105 K CA 0.022 56.349 56.287 0.066 0.000 0.974 105 K CB 0.206 32.730 32.500 0.040 0.000 0.962 105 K HN 0.498 nan 8.250 nan 0.000 0.474 106 I N 4.333 124.942 120.570 0.065 0.000 2.321 106 I HA 0.094 4.264 4.170 0.000 0.000 0.291 106 I C 0.291 176.426 176.117 0.030 0.000 0.998 106 I CA -0.408 60.926 61.300 0.058 0.000 1.227 106 I CB 1.288 39.351 38.000 0.104 0.000 1.368 106 I HN 0.271 nan 8.210 nan 0.000 0.466 107 E N 7.325 127.539 120.200 0.023 0.000 2.070 107 E HA 0.121 4.472 4.350 0.000 0.000 0.261 107 E C -0.376 176.236 176.600 0.021 0.000 0.926 107 E CA -0.469 55.939 56.400 0.014 0.000 0.760 107 E CB 1.128 30.833 29.700 0.009 0.000 1.133 107 E HN 0.558 nan 8.360 nan 0.000 0.420 108 Q N 2.908 122.721 119.800 0.022 0.000 2.395 108 Q HA 0.098 4.438 4.340 0.000 0.000 0.271 108 Q C -0.388 175.627 176.000 0.027 0.000 1.026 108 Q CA 0.143 55.965 55.803 0.032 0.000 0.900 108 Q CB 0.525 29.284 28.738 0.034 0.000 1.266 108 Q HN 0.366 nan 8.270 nan 0.000 0.430 109 N N 0.840 119.561 118.700 0.035 0.000 3.278 109 N HA 0.206 4.946 4.740 0.000 0.000 0.307 109 N C -0.658 174.876 175.510 0.040 0.000 1.551 109 N CA -0.592 52.477 53.050 0.031 0.000 0.794 109 N CB 0.331 38.835 38.487 0.028 0.000 1.770 109 N HN 0.448 nan 8.380 nan 0.000 0.612 110 D N -0.893 119.530 120.400 0.037 0.000 2.264 110 D HA -0.055 4.585 4.640 0.000 0.000 0.208 110 D C 0.254 176.591 176.300 0.061 0.000 0.966 110 D CA 1.111 55.138 54.000 0.044 0.000 0.864 110 D CB -0.259 40.563 40.800 0.036 0.000 0.933 110 D HN 0.433 nan 8.370 nan 0.000 0.499 111 N N -0.184 118.552 118.700 0.061 0.000 2.412 111 N HA -0.021 4.719 4.740 0.000 0.000 0.184 111 N C -0.197 175.384 175.510 0.119 0.000 1.101 111 N CA 0.217 53.314 53.050 0.078 0.000 0.881 111 N CB 0.146 38.664 38.487 0.052 0.000 0.969 111 N HN -0.013 nan 8.380 nan 0.000 0.459 112 T N 0.900 115.519 114.554 0.108 0.000 2.908 112 T HA 0.013 4.363 4.350 0.000 0.000 0.301 112 T C -0.402 174.410 174.700 0.186 0.000 1.019 112 T CA 0.310 62.485 62.100 0.125 0.000 1.152 112 T CB 0.065 68.984 68.868 0.084 0.000 0.966 112 T HN 0.041 nan 8.240 nan 0.000 0.540 113 F N 2.647 122.608 119.950 0.019 0.000 2.499 113 F HA 0.593 5.120 4.527 0.000 0.000 0.333 113 F C -0.348 175.426 175.800 -0.044 0.000 1.138 113 F CA -0.908 57.083 58.000 -0.015 0.000 0.945 113 F CB 0.840 39.827 39.000 -0.023 0.000 1.181 113 F HN 0.674 nan 8.300 nan 0.000 0.435 114 A N 5.187 127.718 122.820 -0.481 0.000 2.337 114 A HA 0.886 5.207 4.320 0.000 0.000 0.329 114 A C -1.673 175.571 177.584 -0.566 0.000 1.146 114 A CA -0.635 51.145 52.037 -0.427 0.000 0.800 114 A CB 1.494 20.367 19.000 -0.212 0.000 1.220 114 A HN 0.592 nan 8.150 nan 0.000 0.472 115 V N 1.402 121.080 119.914 -0.394 0.000 2.841 115 V HA 0.483 4.603 4.120 0.000 0.000 0.310 115 V C -1.507 174.595 176.094 0.014 0.000 1.090 115 V CA -0.500 61.657 62.300 -0.238 0.000 0.930 115 V CB 1.860 33.559 31.823 -0.206 0.000 1.014 115 V HN 0.847 nan 8.190 nan 0.000 0.425 116 Y N 1.983 122.242 120.300 -0.068 0.000 2.346 116 Y HA 0.708 5.258 4.550 0.000 0.000 0.332 116 Y C -0.194 175.729 175.900 0.038 0.000 0.985 116 Y CA -0.342 57.776 58.100 0.030 0.000 1.112 116 Y CB 2.078 40.491 38.460 -0.079 0.000 1.170 116 Y HN 0.693 nan 8.280 nan 0.000 0.447 117 T N 5.783 120.145 114.554 -0.320 0.000 2.856 117 T HA 0.645 4.996 4.350 0.000 0.000 0.283 117 T C -1.237 173.230 174.700 -0.388 0.000 1.008 117 T CA -0.642 61.321 62.100 -0.229 0.000 0.997 117 T CB 1.520 70.413 68.868 0.041 0.000 0.992 117 T HN 0.362 nan 8.240 nan 0.000 0.454 118 V N 4.233 124.013 119.914 -0.223 0.000 2.487 118 V HA 0.553 4.673 4.120 0.000 0.000 0.298 118 V C -0.565 175.548 176.094 0.031 0.000 1.028 118 V CA -0.785 61.454 62.300 -0.101 0.000 0.860 118 V CB 1.485 33.265 31.823 -0.072 0.000 0.991 118 V HN 0.781 nan 8.190 nan 0.000 0.427 119 I N 3.529 124.164 120.570 0.108 0.000 2.439 119 I HA 0.409 4.579 4.170 0.000 0.000 0.285 119 I C -0.934 175.231 176.117 0.079 0.000 1.021 119 I CA -0.538 60.822 61.300 0.100 0.000 1.091 119 I CB 1.916 40.008 38.000 0.154 0.000 1.242 119 I HN 0.467 nan 8.210 nan 0.000 0.439 120 D N 7.328 127.738 120.400 0.017 0.000 2.411 120 D HA 0.342 4.983 4.640 0.000 0.000 0.225 120 D C 0.349 176.606 176.300 -0.072 0.000 1.156 120 D CA 0.102 54.101 54.000 -0.001 0.000 0.874 120 D CB 1.831 42.628 40.800 -0.005 0.000 1.034 120 D HN 0.424 nan 8.370 nan 0.000 0.502 121 V N 2.182 122.036 119.914 -0.100 0.000 2.686 121 V HA 0.168 4.288 4.120 0.000 0.000 0.295 121 V C 0.809 176.848 176.094 -0.092 0.000 1.057 121 V CA -0.560 61.605 62.300 -0.225 0.000 1.012 121 V CB 0.544 32.134 31.823 -0.388 0.000 1.006 121 V HN 0.252 nan 8.190 nan 0.000 0.477 122 K N 5.357 125.706 120.400 -0.085 0.000 2.412 122 K HA 0.252 4.573 4.320 0.000 0.000 0.281 122 K C -1.678 174.925 176.600 0.004 0.000 1.027 122 K CA -0.998 55.269 56.287 -0.033 0.000 0.989 122 K CB 0.971 33.456 32.500 -0.024 0.000 0.935 122 K HN 0.648 nan 8.250 nan 0.000 0.475 123 P HA -0.262 nan 4.420 nan 0.000 0.216 123 P C 0.763 178.110 177.300 0.078 0.000 1.150 123 P CA 1.308 64.438 63.100 0.050 0.000 0.843 123 P CB 0.179 31.885 31.700 0.011 0.000 0.787 124 E N -0.160 120.070 120.200 0.050 0.000 2.153 124 E HA -0.171 4.180 4.350 0.000 0.000 0.194 124 E C 0.835 177.476 176.600 0.068 0.000 0.988 124 E CA 1.282 57.714 56.400 0.053 0.000 0.811 124 E CB -1.402 28.318 29.700 0.033 0.000 0.746 124 E HN 0.452 nan 8.360 nan 0.000 0.466 125 N N 0.642 119.382 118.700 0.067 0.000 2.230 125 N HA 0.005 4.745 4.740 0.000 0.000 0.202 125 N C 0.927 176.525 175.510 0.147 0.000 1.119 125 N CA 0.291 53.394 53.050 0.089 0.000 0.851 125 N CB 0.367 38.892 38.487 0.062 0.000 0.990 125 N HN 0.102 nan 8.380 nan 0.000 0.497 126 D N 0.856 121.360 120.400 0.172 0.000 2.097 126 D HA -0.155 4.486 4.640 0.000 0.000 0.195 126 D C 1.883 178.373 176.300 0.318 0.000 0.989 126 D CA 1.196 55.367 54.000 0.286 0.000 0.827 126 D CB 0.347 41.355 40.800 0.347 0.000 0.966 126 D HN -0.123 nan 8.370 nan 0.000 0.456 127 K N -0.002 120.534 120.400 0.225 0.000 1.987 127 K HA -0.208 4.112 4.320 0.000 0.000 0.216 127 K C 2.237 178.931 176.600 0.156 0.000 1.051 127 K CA 1.654 58.046 56.287 0.174 0.000 0.942 127 K CB -0.973 31.596 32.500 0.115 0.000 0.722 127 K HN 0.492 nan 8.250 nan 0.000 0.444 128 E N -0.791 119.489 120.200 0.134 0.000 2.085 128 E HA -0.212 4.138 4.350 0.000 0.000 0.194 128 E C 1.944 178.601 176.600 0.095 0.000 0.994 128 E CA 1.618 58.076 56.400 0.096 0.000 0.801 128 E CB -0.245 29.504 29.700 0.082 0.000 0.743 128 E HN 0.451 nan 8.360 nan 0.000 0.453 129 F N 0.906 120.848 119.950 -0.014 0.000 2.146 129 F HA -0.077 4.451 4.527 0.000 0.000 0.298 129 F C 2.054 177.728 175.800 -0.211 0.000 1.096 129 F CA 1.401 59.344 58.000 -0.095 0.000 1.275 129 F CB -0.447 38.490 39.000 -0.105 0.000 1.008 129 F HN 0.093 nan 8.300 nan 0.000 0.480 130 A N 0.400 123.275 122.820 0.091 0.000 1.873 130 A HA -0.221 4.100 4.320 0.000 0.000 0.218 130 A C 2.139 179.634 177.584 -0.148 0.000 1.193 130 A CA 2.002 54.013 52.037 -0.043 0.000 0.629 130 A CB -0.847 18.396 19.000 0.404 0.000 0.826 130 A HN 0.448 nan 8.150 nan 0.000 0.447 131 E N -0.181 119.982 120.200 -0.061 0.000 2.150 131 E HA -0.118 4.233 4.350 0.000 0.000 0.193 131 E C 1.989 178.495 176.600 -0.157 0.000 0.985 131 E CA 0.915 57.271 56.400 -0.072 0.000 0.814 131 E CB -0.406 29.279 29.700 -0.025 0.000 0.752 131 E HN 0.758 nan 8.360 nan 0.000 0.466 132 I N 0.823 121.248 120.570 -0.241 0.000 2.163 132 I HA -0.225 3.945 4.170 0.000 0.000 0.240 132 I C 2.634 178.514 176.117 -0.396 0.000 1.081 132 I CA 0.839 61.971 61.300 -0.280 0.000 1.353 132 I CB -0.190 37.642 38.000 -0.281 0.000 1.054 132 I HN 0.038 nan 8.210 nan 0.000 0.407 133 I N 0.901 121.066 120.570 -0.675 0.000 2.286 133 I HA -0.308 3.862 4.170 0.000 0.000 0.248 133 I C 2.486 178.394 176.117 -0.349 0.000 1.115 133 I CA 1.558 62.471 61.300 -0.645 0.000 1.392 133 I CB -0.099 37.377 38.000 -0.875 0.000 1.065 133 I HN 0.164 nan 8.210 nan 0.000 0.418 134 K N 0.556 120.800 120.400 -0.261 0.000 2.044 134 K HA -0.275 4.045 4.320 0.000 0.000 0.210 134 K C 2.023 178.569 176.600 -0.090 0.000 1.049 134 K CA 2.126 58.354 56.287 -0.099 0.000 0.927 134 K CB -0.471 32.007 32.500 -0.037 0.000 0.713 134 K HN 0.500 nan 8.250 nan 0.000 0.443 135 N N 0.845 119.476 118.700 -0.114 0.000 2.084 135 N HA -0.174 4.566 4.740 0.000 0.000 0.190 135 N C 1.771 177.232 175.510 -0.082 0.000 1.030 135 N CA 1.070 54.068 53.050 -0.087 0.000 0.849 135 N CB 0.097 38.533 38.487 -0.084 0.000 1.012 135 N HN 0.029 nan 8.380 nan 0.000 0.423 136 I N 1.465 121.961 120.570 -0.124 0.000 2.208 136 I HA -0.191 3.979 4.170 0.000 0.000 0.245 136 I C 2.398 178.528 176.117 0.021 0.000 1.097 136 I CA 0.799 62.059 61.300 -0.066 0.000 1.363 136 I CB -1.153 36.658 38.000 -0.315 0.000 1.051 136 I HN 0.037 nan 8.210 nan 0.000 0.413 137 V N 0.645 120.545 119.914 -0.024 0.000 2.427 137 V HA -0.228 3.892 4.120 0.000 0.000 0.248 137 V C 2.393 178.516 176.094 0.048 0.000 1.051 137 V CA 1.496 63.820 62.300 0.040 0.000 1.048 137 V CB -0.654 31.192 31.823 0.038 0.000 0.666 137 V HN 0.424 nan 8.190 nan 0.000 0.456 138 E N 0.037 120.245 120.200 0.014 0.000 2.072 138 E HA -0.167 4.183 4.350 0.000 0.000 0.191 138 E C 2.310 178.926 176.600 0.026 0.000 0.985 138 E CA 1.734 58.150 56.400 0.027 0.000 0.801 138 E CB -0.267 29.429 29.700 -0.007 0.000 0.750 138 E HN 0.604 nan 8.360 nan 0.000 0.452 139 T N 0.554 115.080 114.554 -0.046 0.000 2.720 139 T HA -0.159 4.192 4.350 0.000 0.000 0.268 139 T C 2.023 176.653 174.700 -0.117 0.000 1.037 139 T CA 1.701 63.703 62.100 -0.163 0.000 1.144 139 T CB -0.483 68.156 68.868 -0.381 0.000 0.864 139 T HN 0.162 nan 8.240 nan 0.000 0.444 140 T N 1.681 116.250 114.554 0.025 0.000 2.720 140 T HA -0.072 4.278 4.350 0.000 0.000 0.268 140 T C 1.526 176.247 174.700 0.033 0.000 1.037 140 T CA 1.049 63.202 62.100 0.088 0.000 1.144 140 T CB -0.538 68.370 68.868 0.067 0.000 0.864 140 T HN 0.340 nan 8.240 nan 0.000 0.444 141 F N 2.722 122.621 119.950 -0.085 0.000 2.216 141 F HA -0.079 4.448 4.527 0.001 0.000 0.300 141 F C 1.781 177.536 175.800 -0.075 0.000 1.085 141 F CA 0.935 58.877 58.000 -0.097 0.000 1.326 141 F CB -0.355 38.602 39.000 -0.072 0.000 1.027 141 F HN 0.083 nan 8.300 nan 0.000 0.497 142 N N 0.471 119.154 118.700 -0.029 0.000 2.494 142 N HA -0.065 4.676 4.740 0.000 0.000 0.182 142 N C 0.324 175.757 175.510 -0.127 0.000 1.076 142 N CA 0.310 53.298 53.050 -0.102 0.000 0.908 142 N CB -0.395 38.069 38.487 -0.038 0.000 0.967 142 N HN 0.350 nan 8.380 nan 0.000 0.449 143 E N 1.022 121.161 120.200 -0.102 0.000 2.398 143 E HA -0.012 4.338 4.350 0.000 0.000 0.263 143 E C -0.241 176.307 176.600 -0.087 0.000 1.046 143 E CA -0.285 56.087 56.400 -0.047 0.000 0.908 143 E CB 0.530 30.263 29.700 0.055 0.000 0.963 143 E HN -0.001 nan 8.360 nan 0.000 0.431 144 E N 2.012 122.182 120.200 -0.049 0.000 2.316 144 E HA 0.341 4.691 4.350 0.000 0.000 0.275 144 E C 0.551 177.134 176.600 -0.029 0.000 1.029 144 E CA 1.031 57.395 56.400 -0.061 0.000 0.871 144 E CB 0.514 30.191 29.700 -0.039 0.000 1.022 144 E HN 0.628 nan 8.360 nan 0.000 0.418 145 G N 3.309 112.077 108.800 -0.054 0.000 2.232 145 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 145 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 145 G C 0.273 175.163 174.900 -0.017 0.000 0.996 145 G CA 0.081 45.181 45.100 0.001 0.000 0.626 145 G HN 0.655 nan 8.290 nan 0.000 0.509 146 T N 1.915 116.390 114.554 -0.132 0.000 2.799 146 T HA 0.515 4.865 4.350 0.000 0.000 0.296 146 T C 1.672 176.152 174.700 -0.367 0.000 0.947 146 T CA 0.259 62.147 62.100 -0.353 0.000 1.141 146 T CB 1.260 69.903 68.868 -0.376 0.000 0.891 146 T HN 0.256 nan 8.240 nan 0.000 0.533 147 L N 3.108 124.140 121.223 -0.317 0.000 2.515 147 L HA 0.509 4.849 4.340 0.000 0.000 0.223 147 L C 0.428 177.282 176.870 -0.027 0.000 1.079 147 L CA 0.288 55.032 54.840 -0.160 0.000 0.857 147 L CB 0.222 42.223 42.059 -0.097 0.000 1.050 147 L HN 0.442 nan 8.230 nan 0.000 0.476 148 L N 0.582 121.718 121.223 -0.145 0.000 2.591 148 L HA 0.520 4.861 4.340 0.000 0.000 0.257 148 L C -1.830 174.865 176.870 -0.292 0.000 0.935 148 L CA -0.790 53.954 54.840 -0.160 0.000 0.873 148 L CB 2.381 44.192 42.059 -0.413 0.000 1.397 148 L HN -0.224 nan 8.230 nan 0.000 0.414 149 V N 0.583 120.381 119.914 -0.193 0.000 2.567 149 V HA 0.573 4.694 4.120 0.000 0.000 0.298 149 V C -1.815 174.321 176.094 0.071 0.000 1.047 149 V CA -0.433 61.793 62.300 -0.123 0.000 0.880 149 V CB 1.404 33.219 31.823 -0.013 0.000 1.009 149 V HN 0.598 nan 8.190 nan 0.000 0.429 150 Y N 5.331 125.653 120.300 0.037 0.000 2.328 150 Y HA 0.841 5.391 4.550 0.001 0.000 0.337 150 Y C -0.319 175.673 175.900 0.153 0.000 0.966 150 Y CA -1.692 56.461 58.100 0.088 0.000 1.136 150 Y CB 1.949 40.474 38.460 0.108 0.000 1.170 150 Y HN 0.790 nan 8.280 nan 0.000 0.470 151 L N 3.124 124.533 121.223 0.309 0.000 2.356 151 L HA 0.995 5.336 4.340 0.000 0.000 0.277 151 L C -0.272 176.776 176.870 0.296 0.000 0.996 151 L CA -0.022 55.007 54.840 0.315 0.000 0.822 151 L CB 1.715 43.952 42.059 0.296 0.000 1.256 151 L HN 0.678 nan 8.230 nan 0.000 0.413 152 G N 1.453 110.424 108.800 0.286 0.000 2.600 152 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 152 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 152 G C -1.398 173.462 174.900 -0.067 0.000 1.408 152 G CA -0.033 45.134 45.100 0.110 0.000 0.782 152 G HN 0.689 nan 8.290 nan 0.000 0.482 153 T N -1.439 112.957 114.554 -0.264 0.000 2.856 153 T HA 0.564 4.915 4.350 0.000 0.000 0.283 153 T C -0.770 173.833 174.700 -0.162 0.000 1.008 153 T CA -0.679 61.180 62.100 -0.401 0.000 0.997 153 T CB 2.204 70.663 68.868 -0.681 0.000 0.992 153 T HN 0.440 nan 8.240 nan 0.000 0.454 154 D N 0.749 121.083 120.400 -0.111 0.000 2.424 154 D HA 0.085 4.725 4.640 0.000 0.000 0.244 154 D C 1.062 177.338 176.300 -0.040 0.000 1.134 154 D CA -0.217 53.754 54.000 -0.048 0.000 0.881 154 D CB 0.944 41.730 40.800 -0.023 0.000 1.191 154 D HN 0.570 nan 8.370 nan 0.000 0.445 155 R N 2.567 123.050 120.500 -0.028 0.000 2.235 155 R HA 0.013 4.353 4.340 0.000 0.000 0.213 155 R C 1.973 178.268 176.300 -0.008 0.000 1.059 155 R CA 0.402 56.495 56.100 -0.011 0.000 0.997 155 R CB 0.320 30.608 30.300 -0.020 0.000 0.884 155 R HN 0.351 nan 8.270 nan 0.000 0.462 156 R N 0.306 120.793 120.500 -0.023 0.000 2.193 156 R HA 0.014 4.354 4.340 0.000 0.000 0.213 156 R C -0.046 176.215 176.300 -0.064 0.000 1.055 156 R CA 0.579 56.660 56.100 -0.032 0.000 0.995 156 R CB 0.149 30.435 30.300 -0.024 0.000 0.893 156 R HN 0.015 nan 8.270 nan 0.000 0.459 157 N N -0.416 118.235 118.700 -0.080 0.000 2.905 157 N HA -0.056 4.684 4.740 0.000 0.000 0.255 157 N C -0.183 175.234 175.510 -0.155 0.000 1.199 157 N CA -0.473 52.477 53.050 -0.167 0.000 0.911 157 N CB 0.436 38.840 38.487 -0.137 0.000 1.550 157 N HN -0.056 nan 8.380 nan 0.000 0.599 158 F N 2.235 122.121 119.950 -0.107 0.000 2.771 158 F HA 0.312 4.839 4.527 0.001 0.000 0.299 158 F C 0.607 176.284 175.800 -0.205 0.000 1.177 158 F CA 0.148 58.033 58.000 -0.192 0.000 1.450 158 F CB -0.645 38.261 39.000 -0.156 0.000 1.114 158 F HN 0.377 nan 8.300 nan 0.000 0.587 159 N N 0.353 118.999 118.700 -0.090 0.000 2.412 159 N HA -0.032 4.709 4.740 0.000 0.000 0.184 159 N C 0.273 175.825 175.510 0.070 0.000 1.101 159 N CA 0.018 53.101 53.050 0.054 0.000 0.881 159 N CB 0.063 38.535 38.487 -0.026 0.000 0.969 159 N HN 0.222 nan 8.380 nan 0.000 0.459 160 K N 1.097 121.472 120.400 -0.040 0.000 2.257 160 K HA 0.108 4.429 4.320 0.000 0.000 0.270 160 K C -1.318 175.280 176.600 -0.005 0.000 1.098 160 K CA -0.510 55.788 56.287 0.019 0.000 0.943 160 K CB 0.282 32.777 32.500 -0.008 0.000 1.316 160 K HN 0.011 nan 8.250 nan 0.000 0.447 161 W N 3.612 124.949 121.300 0.061 0.000 2.316 161 W HA 0.277 4.938 4.660 0.000 0.000 0.321 161 W C -0.264 176.307 176.519 0.086 0.000 1.203 161 W CA -0.491 56.927 57.345 0.122 0.000 1.214 161 W CB 0.966 30.555 29.460 0.215 0.000 1.169 161 W HN 0.381 nan 8.180 nan 0.000 0.561 162 C N 4.446 123.925 119.300 0.298 0.000 2.340 162 C HA 0.606 5.066 4.460 0.000 0.000 0.323 162 C C -0.686 174.459 174.990 0.258 0.000 1.260 162 C CA -0.877 58.250 59.018 0.183 0.000 1.464 162 C CB 0.115 27.992 27.740 0.229 0.000 2.156 162 C HN 0.446 nan 8.230 nan 0.000 0.476 163 L N 4.416 125.737 121.223 0.164 0.000 2.343 163 L HA 0.679 5.019 4.340 0.000 0.000 0.278 163 L C -1.084 175.979 176.870 0.321 0.000 0.996 163 L CA -0.227 54.763 54.840 0.250 0.000 0.831 163 L CB 0.631 42.823 42.059 0.222 0.000 1.232 163 L HN 0.615 nan 8.230 nan 0.000 0.413 164 F N 5.043 125.120 119.950 0.210 0.000 2.436 164 F HA 0.664 5.191 4.527 0.000 0.000 0.340 164 F C -0.458 175.295 175.800 -0.078 0.000 1.113 164 F CA -0.299 57.777 58.000 0.127 0.000 1.022 164 F CB 1.235 40.264 39.000 0.049 0.000 1.128 164 F HN 0.656 nan 8.300 nan 0.000 0.466 165 E N 4.755 124.515 120.200 -0.734 0.000 2.321 165 E HA 0.627 4.978 4.350 0.000 0.000 0.278 165 E C -2.071 174.050 176.600 -0.798 0.000 0.902 165 E CA -1.079 54.921 56.400 -0.667 0.000 0.758 165 E CB 2.230 31.782 29.700 -0.247 0.000 1.213 165 E HN 0.333 nan 8.360 nan 0.000 0.426 166 V N 2.641 122.095 119.914 -0.767 0.000 2.555 166 V HA 0.449 4.570 4.120 0.000 0.000 0.302 166 V C -1.260 174.551 176.094 -0.472 0.000 1.038 166 V CA -0.658 61.348 62.300 -0.490 0.000 0.887 166 V CB 0.919 32.503 31.823 -0.399 0.000 0.991 166 V HN 0.632 nan 8.190 nan 0.000 0.434 167 Y N 2.098 122.372 120.300 -0.043 0.000 2.562 167 Y HA 0.368 4.918 4.550 0.001 0.000 0.343 167 Y C 1.255 177.172 175.900 0.029 0.000 1.025 167 Y CA -1.131 56.976 58.100 0.011 0.000 1.082 167 Y CB 1.871 40.384 38.460 0.089 0.000 1.264 167 Y HN 0.675 nan 8.280 nan 0.000 0.478 168 K N -0.228 120.262 120.400 0.150 0.000 2.148 168 K HA -0.043 4.277 4.320 0.000 0.000 0.204 168 K C -0.803 175.856 176.600 0.099 0.000 1.050 168 K CA 1.810 58.148 56.287 0.085 0.000 0.942 168 K CB -0.059 32.465 32.500 0.039 0.000 0.724 168 K HN 0.770 nan 8.250 nan 0.000 0.446 169 D N -1.480 118.985 120.400 0.107 0.000 2.622 169 D HA 0.039 4.679 4.640 0.000 0.000 0.255 169 D C 0.381 176.640 176.300 -0.068 0.000 1.246 169 D CA -0.768 53.260 54.000 0.046 0.000 0.795 169 D CB 0.301 41.106 40.800 0.009 0.000 1.369 169 D HN -0.035 nan 8.370 nan 0.000 0.425 170 I N 0.284 120.728 120.570 -0.211 0.000 2.335 170 I HA -0.250 3.920 4.170 0.000 0.000 0.251 170 I C 0.654 176.545 176.117 -0.376 0.000 1.129 170 I CA 1.651 62.604 61.300 -0.578 0.000 1.402 170 I CB 0.019 37.717 38.000 -0.503 0.000 1.069 170 I HN 0.354 nan 8.210 nan 0.000 0.424 171 D N -0.039 120.239 120.400 -0.204 0.000 2.117 171 D HA -0.171 4.469 4.640 0.000 0.000 0.197 171 D C 2.307 178.514 176.300 -0.154 0.000 0.987 171 D CA 1.425 55.331 54.000 -0.157 0.000 0.829 171 D CB -0.085 40.658 40.800 -0.096 0.000 0.961 171 D HN 0.236 nan 8.370 nan 0.000 0.460 172 S N -0.302 115.336 115.700 -0.104 0.000 2.370 172 S HA -0.223 4.247 4.470 0.000 0.000 0.226 172 S C 1.759 176.253 174.600 -0.177 0.000 1.033 172 S CA 0.912 59.085 58.200 -0.044 0.000 1.011 172 S CB -0.450 62.811 63.200 0.101 0.000 0.852 172 S HN 0.392 nan 8.310 nan 0.000 0.457 173 Y N 2.160 122.123 120.300 -0.562 0.000 2.200 173 Y HA -0.027 4.523 4.550 0.000 0.000 0.290 173 Y C 1.839 177.449 175.900 -0.482 0.000 1.137 173 Y CA 1.187 58.746 58.100 -0.901 0.000 1.163 173 Y CB -0.471 37.420 38.460 -0.948 0.000 0.988 173 Y HN 0.136 nan 8.280 nan 0.000 0.518 174 L N 0.199 121.100 121.223 -0.537 0.000 2.093 174 L HA -0.222 4.118 4.340 0.000 0.000 0.208 174 L C 2.007 178.634 176.870 -0.405 0.000 1.085 174 L CA 1.232 55.765 54.840 -0.512 0.000 0.755 174 L CB -0.634 41.248 42.059 -0.294 0.000 0.904 174 L HN 0.252 nan 8.230 nan 0.000 0.435 175 N N -0.633 117.902 118.700 -0.275 0.000 2.244 175 N HA -0.202 4.538 4.740 0.000 0.000 0.183 175 N C 1.765 177.166 175.510 -0.181 0.000 1.016 175 N CA 1.195 54.139 53.050 -0.176 0.000 0.866 175 N CB -0.385 38.048 38.487 -0.090 0.000 0.980 175 N HN 0.477 nan 8.380 nan 0.000 0.430 176 H N 1.905 120.775 119.070 -0.333 0.000 2.321 176 H HA -0.017 4.540 4.556 0.000 0.000 0.300 176 H C 1.921 176.887 175.328 -0.604 0.000 1.087 176 H CA 1.974 57.818 56.048 -0.340 0.000 1.319 176 H CB -0.030 29.549 29.762 -0.304 0.000 1.379 176 H HN 0.232 nan 8.280 nan 0.000 0.501 177 R N 0.491 120.284 120.500 -1.179 0.000 2.297 177 R HA 0.072 4.413 4.340 0.000 0.000 0.197 177 R C 1.308 177.318 176.300 -0.482 0.000 0.943 177 R CA 0.904 56.279 56.100 -1.208 0.000 1.038 177 R CB -0.148 29.438 30.300 -1.190 0.000 0.957 177 R HN 0.425 nan 8.270 nan 0.000 0.484 178 S N -0.225 115.244 115.700 -0.384 0.000 2.577 178 S HA 0.345 4.815 4.470 0.000 0.000 0.219 178 S C 0.721 175.221 174.600 -0.167 0.000 0.962 178 S CA -0.331 57.741 58.200 -0.214 0.000 0.921 178 S CB 0.462 63.556 63.200 -0.176 0.000 0.789 178 S HN 0.409 nan 8.310 nan 0.000 0.497 179 A N 1.773 124.457 122.820 -0.227 0.000 2.340 179 A HA 0.501 4.821 4.320 0.000 0.000 0.268 179 A C 1.220 178.716 177.584 -0.146 0.000 1.100 179 A CA -0.567 51.379 52.037 -0.152 0.000 0.803 179 A CB 0.477 19.403 19.000 -0.123 0.000 1.043 179 A HN 0.375 nan 8.150 nan 0.000 0.488 180 K N 0.682 121.071 120.400 -0.019 0.000 2.044 180 K HA -0.254 4.066 4.320 0.000 0.000 0.210 180 K C 1.641 178.257 176.600 0.028 0.000 1.049 180 K CA 2.570 58.864 56.287 0.011 0.000 0.927 180 K CB -0.491 32.039 32.500 0.051 0.000 0.713 180 K HN 0.930 nan 8.250 nan 0.000 0.443 181 Y N -1.421 118.915 120.300 0.061 0.000 2.274 181 Y HA -0.162 4.388 4.550 0.001 0.000 0.290 181 Y C 1.852 177.821 175.900 0.116 0.000 1.145 181 Y CA 1.025 59.167 58.100 0.071 0.000 1.203 181 Y CB -0.706 37.795 38.460 0.068 0.000 0.984 181 Y HN 0.074 nan 8.280 nan 0.000 0.533 182 F N 1.283 120.790 119.950 -0.738 0.000 2.219 182 F HA 0.098 4.625 4.527 0.000 0.000 0.294 182 F C 2.169 177.886 175.800 -0.139 0.000 1.086 182 F CA 1.073 58.796 58.000 -0.461 0.000 1.330 182 F CB -0.195 38.339 39.000 -0.777 0.000 1.047 182 F HN -0.151 nan 8.300 nan 0.000 0.495 183 K N 0.155 120.518 120.400 -0.063 0.000 2.032 183 K HA -0.198 4.122 4.320 0.000 0.000 0.209 183 K C 1.651 178.183 176.600 -0.113 0.000 1.048 183 K CA 1.802 58.042 56.287 -0.079 0.000 0.927 183 K CB -0.387 32.081 32.500 -0.052 0.000 0.712 183 K HN 0.215 nan 8.250 nan 0.000 0.441 184 D N -0.016 120.345 120.400 -0.065 0.000 2.149 184 D HA -0.193 4.448 4.640 0.000 0.000 0.198 184 D C 1.713 177.971 176.300 -0.070 0.000 0.990 184 D CA 1.076 55.049 54.000 -0.045 0.000 0.839 184 D CB -0.300 40.506 40.800 0.009 0.000 0.948 184 D HN 0.294 nan 8.370 nan 0.000 0.460 185 Y N 1.237 121.405 120.300 -0.220 0.000 2.200 185 Y HA -0.166 4.385 4.550 0.000 0.000 0.290 185 Y C 2.020 177.741 175.900 -0.298 0.000 1.137 185 Y CA 1.114 59.048 58.100 -0.276 0.000 1.163 185 Y CB -0.281 37.961 38.460 -0.363 0.000 0.988 185 Y HN -0.163 nan 8.280 nan 0.000 0.518 186 I N 0.561 120.696 120.570 -0.724 0.000 2.127 186 I HA -0.315 3.855 4.170 0.000 0.000 0.241 186 I C 2.286 178.170 176.117 -0.387 0.000 1.075 186 I CA 2.089 62.992 61.300 -0.661 0.000 1.334 186 I CB -1.662 36.098 38.000 -0.401 0.000 1.040 186 I HN 0.315 nan 8.210 nan 0.000 0.405 187 T N 0.344 114.748 114.554 -0.251 0.000 2.652 187 T HA -0.278 4.072 4.350 0.000 0.000 0.267 187 T C 1.874 176.486 174.700 -0.146 0.000 1.039 187 T CA 1.841 63.846 62.100 -0.158 0.000 1.153 187 T CB -0.293 68.512 68.868 -0.105 0.000 0.863 187 T HN 0.397 nan 8.240 nan 0.000 0.428 188 Q N 0.515 120.225 119.800 -0.150 0.000 2.096 188 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 188 Q C 2.085 178.021 176.000 -0.106 0.000 0.982 188 Q CA 1.873 57.612 55.803 -0.106 0.000 0.850 188 Q CB -0.156 28.537 28.738 -0.076 0.000 0.901 188 Q HN 0.671 nan 8.270 nan 0.000 0.422 189 T N -3.560 110.883 114.554 -0.185 0.000 3.086 189 T HA 0.259 4.609 4.350 0.000 0.000 0.250 189 T C 1.748 176.391 174.700 -0.096 0.000 1.074 189 T CA 0.549 62.590 62.100 -0.099 0.000 0.988 189 T CB 0.252 69.065 68.868 -0.091 0.000 0.988 189 T HN 0.348 nan 8.240 nan 0.000 0.530 190 K N 2.051 122.370 120.400 -0.135 0.000 2.034 190 K HA -0.133 4.187 4.320 0.000 0.000 0.214 190 K C 1.076 177.637 176.600 -0.065 0.000 1.051 190 K CA 1.920 58.143 56.287 -0.106 0.000 0.931 190 K CB -1.212 31.231 32.500 -0.096 0.000 0.715 190 K HN 0.645 nan 8.250 nan 0.000 0.446 194 A N 3.468 126.249 122.820 -0.065 0.000 2.044 194 A HA 0.773 5.093 4.320 0.000 0.000 0.213 194 A C 0.792 178.362 177.584 -0.025 0.000 1.169 194 A CA 0.919 52.933 52.037 -0.039 0.000 0.724 194 A CB 0.284 19.263 19.000 -0.035 0.000 0.840 194 A HN 1.023 nan 8.150 nan 0.000 0.463 195 G N -1.128 107.658 108.800 -0.023 0.000 2.579 195 G HA2 0.505 4.466 3.960 0.000 0.000 0.292 195 G HA3 0.505 4.466 3.960 0.000 0.000 0.292 195 G C -1.517 173.386 174.900 0.006 0.000 1.484 195 G CA -0.444 44.653 45.100 -0.004 0.000 0.813 195 G HN 0.249 nan 8.290 nan 0.000 0.515 196 K N 0.043 120.455 120.400 0.020 0.000 2.557 196 K HA 0.556 4.876 4.320 0.000 0.000 0.257 196 K C -1.594 175.032 176.600 0.043 0.000 0.933 196 K CA -0.810 55.499 56.287 0.036 0.000 0.820 196 K CB 2.181 34.706 32.500 0.041 0.000 1.330 196 K HN 0.501 nan 8.250 nan 0.000 0.432 197 K N 3.690 124.116 120.400 0.044 0.000 2.579 197 K HA 0.308 4.628 4.320 0.000 0.000 0.250 197 K C -1.421 175.202 176.600 0.039 0.000 0.952 197 K CA -0.695 55.622 56.287 0.050 0.000 0.857 197 K CB 1.436 33.973 32.500 0.062 0.000 1.123 197 K HN 0.559 nan 8.250 nan 0.000 0.433 198 R N 2.582 123.120 120.500 0.063 0.000 2.393 198 R HA 0.626 4.966 4.340 0.000 0.000 0.310 198 R C -1.482 174.854 176.300 0.060 0.000 0.968 198 R CA -0.388 55.753 56.100 0.069 0.000 0.867 198 R CB 1.675 32.051 30.300 0.125 0.000 1.124 198 R HN 0.617 nan 8.270 nan 0.000 0.450 199 A N 4.521 127.360 122.820 0.031 0.000 2.363 199 A HA 0.283 4.603 4.320 0.000 0.000 0.296 199 A C -0.890 176.656 177.584 -0.063 0.000 1.237 199 A CA -0.755 51.287 52.037 0.008 0.000 0.773 199 A CB 0.851 19.852 19.000 0.001 0.000 1.153 199 A HN 0.835 nan 8.150 nan 0.000 0.473 200 E N 1.924 122.078 120.200 -0.078 0.000 2.344 200 E HA 0.372 4.722 4.350 0.000 0.000 0.270 200 E C -0.856 175.606 176.600 -0.230 0.000 1.021 200 E CA 0.227 56.486 56.400 -0.235 0.000 0.887 200 E CB 0.937 30.568 29.700 -0.115 0.000 0.997 200 E HN 0.587 nan 8.360 nan 0.000 0.429 201 L N 2.469 123.481 121.223 -0.352 0.000 2.354 201 L HA 0.286 4.626 4.340 0.000 0.000 0.269 201 L C -0.041 176.712 176.870 -0.195 0.000 1.005 201 L CA -0.810 53.915 54.840 -0.192 0.000 0.819 201 L CB 1.923 43.911 42.059 -0.117 0.000 1.311 201 L HN 0.464 nan 8.230 nan 0.000 0.423 202 Q N 2.086 121.851 119.800 -0.058 0.000 2.337 202 Q HA 0.277 4.617 4.340 0.000 0.000 0.255 202 Q C -0.899 175.115 176.000 0.023 0.000 0.997 202 Q CA -0.549 55.246 55.803 -0.013 0.000 0.925 202 Q CB 1.251 30.011 28.738 0.036 0.000 1.212 202 Q HN 0.451 nan 8.270 nan 0.000 0.436 203 V N 6.154 126.076 119.914 0.013 0.000 2.673 203 V HA -0.107 4.014 4.120 0.000 0.000 0.303 203 V C 0.963 177.088 176.094 0.053 0.000 1.046 203 V CA 0.710 63.041 62.300 0.051 0.000 1.126 203 V CB 0.907 32.761 31.823 0.051 0.000 0.934 203 V HN 0.913 nan 8.190 nan 0.000 0.487 204 L N 3.111 124.367 121.223 0.056 0.000 2.590 204 L HA 0.460 4.801 4.340 0.000 0.000 0.181 204 L C 0.530 177.398 176.870 -0.003 0.000 1.134 204 L CA 0.339 55.188 54.840 0.014 0.000 0.850 204 L CB 0.597 42.649 42.059 -0.012 0.000 1.172 204 L HN 0.603 nan 8.230 nan 0.000 0.498 205 K N 0.322 120.724 120.400 0.004 0.000 2.550 205 K HA 0.537 4.857 4.320 0.000 0.000 0.252 205 K C -1.740 174.846 176.600 -0.023 0.000 0.943 205 K CA -0.188 56.086 56.287 -0.021 0.000 0.806 205 K CB 1.607 34.074 32.500 -0.056 0.000 1.289 205 K HN 0.088 nan 8.250 nan 0.000 0.435 206 I N 3.158 123.707 120.570 -0.035 0.000 2.498 206 I HA 0.462 4.633 4.170 0.000 0.000 0.290 206 I C -0.730 175.286 176.117 -0.169 0.000 1.032 206 I CA -0.786 60.457 61.300 -0.095 0.000 1.073 206 I CB 2.039 40.081 38.000 0.071 0.000 1.251 206 I HN 0.425 nan 8.210 nan 0.000 0.426 207 E N 5.748 125.752 120.200 -0.327 0.000 2.290 207 E HA 0.436 4.787 4.350 0.000 0.000 0.274 207 E C -1.627 174.751 176.600 -0.370 0.000 0.889 207 E CA -0.707 55.534 56.400 -0.264 0.000 0.760 207 E CB 2.759 32.331 29.700 -0.213 0.000 1.206 207 E HN 0.717 nan 8.360 nan 0.000 0.419 208 N N 0.604 119.179 118.700 -0.208 0.000 2.591 208 N HA 0.162 4.903 4.740 0.000 0.000 0.263 208 N C 0.217 175.701 175.510 -0.043 0.000 1.308 208 N CA -0.657 52.309 53.050 -0.139 0.000 0.837 208 N CB 1.710 40.188 38.487 -0.015 0.000 1.548 208 N HN 0.306 nan 8.380 nan 0.000 0.493 209 K N 0.074 120.464 120.400 -0.016 0.000 2.103 209 K HA 0.108 4.428 4.320 0.000 0.000 0.204 209 K C 0.638 177.258 176.600 0.033 0.000 1.052 209 K CA 1.419 57.706 56.287 0.000 0.000 0.945 209 K CB -0.775 31.724 32.500 -0.002 0.000 0.722 209 K HN 0.932 nan 8.250 nan 0.000 0.443 210 G N -1.635 107.210 108.800 0.074 0.000 2.781 210 G HA2 0.004 3.964 3.960 0.000 0.000 0.683 210 G HA3 0.004 3.964 3.960 0.000 0.000 0.683 210 G C 0.426 175.379 174.900 0.088 0.000 1.390 210 G CA -0.342 44.816 45.100 0.097 0.000 0.850 210 G HN 0.774 nan 8.290 nan 0.000 0.557 211 G N -1.761 107.103 108.800 0.107 0.000 2.155 211 G HA2 0.086 4.046 3.960 0.000 0.000 0.257 211 G HA3 0.086 4.046 3.960 0.000 0.000 0.257 211 G C 0.687 175.632 174.900 0.076 0.000 0.983 211 G CA 0.863 46.018 45.100 0.092 0.000 0.676 211 G HN 2.099 nan 8.290 nan 0.000 0.528 212 L N 0.810 122.085 121.223 0.086 0.000 2.456 212 L HA 0.638 4.979 4.340 0.000 0.000 0.272 212 L C -0.047 176.833 176.870 0.016 0.000 1.189 212 L CA 0.255 55.130 54.840 0.058 0.000 0.846 212 L CB 1.227 43.338 42.059 0.086 0.000 1.111 212 L HN 0.178 nan 8.230 nan 0.000 0.475 213 D N 3.362 123.774 120.400 0.021 0.000 2.527 213 D HA 0.149 4.789 4.640 0.000 0.000 0.242 213 D C -1.909 174.418 176.300 0.045 0.000 1.285 213 D CA -0.209 53.783 54.000 -0.014 0.000 0.886 213 D CB -0.042 40.748 40.800 -0.016 0.000 1.402 213 D HN 0.372 nan 8.370 nan 0.000 0.528 214 Y N 1.769 122.017 120.300 -0.087 0.000 2.446 214 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 214 Y C -1.204 174.663 175.900 -0.055 0.000 0.984 214 Y CA -0.766 57.293 58.100 -0.068 0.000 1.058 214 Y CB 1.491 39.906 38.460 -0.075 0.000 1.220 214 Y HN 0.071 nan 8.280 nan 0.000 0.455 215 K N 5.346 125.219 120.400 -0.878 0.000 2.553 215 K HA 0.238 4.559 4.320 0.000 0.000 0.250 215 K C -1.439 174.650 176.600 -0.851 0.000 0.953 215 K CA -0.895 55.000 56.287 -0.654 0.000 0.800 215 K CB 1.381 33.707 32.500 -0.291 0.000 1.243 215 K HN 0.727 nan 8.250 nan 0.000 0.435 216 K N 5.157 125.216 120.400 -0.569 0.000 2.319 216 K HA 0.066 4.386 4.320 0.000 0.000 0.277 216 K C 0.697 177.196 176.600 -0.168 0.000 1.111 216 K CA 0.568 56.690 56.287 -0.276 0.000 1.093 216 K CB -0.935 31.544 32.500 -0.035 0.000 0.910 216 K HN 0.671 nan 8.250 nan 0.000 0.452 217 L N 0.000 121.132 121.223 -0.152 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 217 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502