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 3jze_1_D DATA FIRST_RESID 6 DATA SEQUENCE QVLKIRRPDD WHVHLRDGDM LKTVVPYTSE IYGRAIVMPN LASPITTVDA DATA SEQUENCE AIAYRQRILD AVPAGHDFTP LMTCYLTDSL DADELERGFH EGVFTAAXLY DATA SEQUENCE PANATTNSSH GVTSVDAIMP VLERMEKLGI PLLVHGEVTH ADVDIFDREA DATA SEQUENCE RFIDTVMEPL RQRLTALKVV FEHITTKDAA QYVRDGNDYL AATITPQHLM DATA SEQUENCE FNRNDMLVGG IRPHLYCLPI LKRNIHQQAL RELVASGFTR AFLGTDSAPH DATA SEQUENCE SRHRKETSCG CAGCFNAPSA LGSYAAVFEE MNALAHFEAF CSLNGPQFYG DATA SEQUENCE LPMNTGWVEL VRDEQQIPGN IALADDSLVP FLAGETVRWS VK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.082 176.000 0.137 0.000 1.003 6 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 6 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 7 V N 0.971 120.992 119.914 0.178 0.000 2.680 7 V HA 0.566 4.685 4.120 -0.002 0.000 0.309 7 V C -0.817 175.394 176.094 0.195 0.000 1.052 7 V CA -0.751 61.677 62.300 0.213 0.000 0.908 7 V CB 1.734 33.619 31.823 0.104 0.000 1.001 7 V HN 0.618 nan 8.190 nan 0.000 0.431 8 L N 4.218 125.547 121.223 0.176 0.000 2.318 8 L HA 0.536 4.875 4.340 -0.002 0.000 0.277 8 L C -0.132 176.791 176.870 0.088 0.000 1.008 8 L CA -0.336 54.530 54.840 0.044 0.000 0.846 8 L CB 1.429 43.363 42.059 -0.208 0.000 1.220 8 L HN 0.592 nan 8.230 nan 0.000 0.423 9 K N 5.753 126.201 120.400 0.080 0.000 2.211 9 K HA 0.674 4.993 4.320 -0.002 0.000 0.275 9 K C -0.798 175.911 176.600 0.181 0.000 1.024 9 K CA -0.460 55.887 56.287 0.100 0.000 0.887 9 K CB 1.156 33.648 32.500 -0.013 0.000 1.084 9 K HN 0.630 nan 8.250 nan 0.000 0.463 10 I N 0.021 120.749 120.570 0.263 0.000 2.934 10 I HA 0.504 4.673 4.170 -0.002 0.000 0.306 10 I C -0.576 175.739 176.117 0.331 0.000 1.110 10 I CA -1.451 60.005 61.300 0.260 0.000 1.019 10 I CB 1.915 39.957 38.000 0.071 0.000 1.227 10 I HN 0.469 nan 8.210 nan 0.000 0.434 11 R N 2.240 122.817 120.500 0.128 0.000 2.679 11 R HA 0.151 4.490 4.340 -0.002 0.000 0.268 11 R C 0.135 176.315 176.300 -0.201 0.000 1.044 11 R CA -0.416 55.496 56.100 -0.314 0.000 1.105 11 R CB 0.366 30.429 30.300 -0.396 0.000 0.989 11 R HN 0.595 nan 8.270 nan 0.000 0.447 12 R N 3.923 124.258 120.500 -0.274 0.000 2.494 12 R HA -0.034 4.305 4.340 -0.002 0.000 0.291 12 R C -1.949 174.261 176.300 -0.150 0.000 0.953 12 R CA -0.645 55.347 56.100 -0.181 0.000 1.098 12 R CB 0.311 30.502 30.300 -0.183 0.000 0.911 12 R HN 0.378 nan 8.270 nan 0.000 0.407 13 P HA 0.216 nan 4.420 nan 0.000 0.293 13 P C -1.169 176.157 177.300 0.042 0.000 1.304 13 P CA -0.254 62.811 63.100 -0.059 0.000 0.767 13 P CB 0.965 32.624 31.700 -0.068 0.000 1.247 14 D N -1.087 119.363 120.400 0.083 0.000 2.581 14 D HA 0.241 4.880 4.640 -0.002 0.000 0.232 14 D C -1.218 174.881 176.300 -0.334 0.000 1.143 14 D CA 0.061 53.947 54.000 -0.190 0.000 0.881 14 D CB 1.848 42.219 40.800 -0.715 0.000 1.500 14 D HN 0.289 nan 8.370 nan 0.000 0.458 15 D N 0.623 120.641 120.400 -0.636 0.000 2.441 15 D HA 0.190 4.829 4.640 -0.002 0.000 0.231 15 D C -0.278 175.699 176.300 -0.537 0.000 1.073 15 D CA -0.561 53.081 54.000 -0.597 0.000 0.850 15 D CB 0.352 40.673 40.800 -0.797 0.000 1.062 15 D HN 0.342 nan 8.370 nan 0.000 0.524 16 W N 2.239 123.534 121.300 -0.008 0.000 3.434 16 W HA 0.158 4.816 4.660 -0.002 0.000 0.297 16 W C 0.559 177.161 176.519 0.138 0.000 1.295 16 W CA -0.333 57.042 57.345 0.050 0.000 1.731 16 W CB -0.156 29.436 29.460 0.219 0.000 1.070 16 W HN 0.510 nan 8.180 nan 0.000 0.726 17 H N -0.986 118.139 119.070 0.091 0.000 3.288 17 H HA 0.368 4.923 4.556 -0.002 0.000 0.337 17 H C -1.726 173.609 175.328 0.012 0.000 1.363 17 H CA -0.565 55.523 56.048 0.067 0.000 1.641 17 H CB 0.538 30.370 29.762 0.117 0.000 2.077 17 H HN -0.197 nan 8.280 nan 0.000 0.522 18 V N 4.967 124.977 119.914 0.159 0.000 3.007 18 V HA 0.408 4.527 4.120 -0.002 0.000 0.311 18 V C -1.241 174.855 176.094 0.003 0.000 1.120 18 V CA -0.517 61.857 62.300 0.124 0.000 0.980 18 V CB 2.363 34.216 31.823 0.050 0.000 1.033 18 V HN 0.801 nan 8.190 nan 0.000 0.429 19 H N 6.599 125.804 119.070 0.225 0.000 2.587 19 H HA 0.434 4.989 4.556 -0.002 0.000 0.325 19 H C 0.049 175.480 175.328 0.173 0.000 1.012 19 H CA -0.272 55.902 56.048 0.210 0.000 1.213 19 H CB 1.911 31.784 29.762 0.185 0.000 1.431 19 H HN 0.496 nan 8.280 nan 0.000 0.492 20 L N 2.297 123.689 121.223 0.282 0.000 2.640 20 L HA 0.082 4.421 4.340 -0.002 0.000 0.230 20 L C 0.744 177.753 176.870 0.231 0.000 1.123 20 L CA -0.069 54.904 54.840 0.223 0.000 0.900 20 L CB 0.083 42.241 42.059 0.165 0.000 1.146 20 L HN 0.485 nan 8.230 nan 0.000 0.484 21 R N 0.618 121.272 120.500 0.257 0.000 3.860 21 R HA -0.231 4.108 4.340 -0.002 0.000 0.460 21 R C -0.265 176.168 176.300 0.222 0.000 0.241 21 R CA 1.347 57.549 56.100 0.171 0.000 1.452 21 R CB -1.275 29.058 30.300 0.055 0.000 1.021 21 R HN 0.257 nan 8.270 nan 0.000 0.555 22 D N -1.798 118.681 120.400 0.131 0.000 2.677 22 D HA 0.534 5.173 4.640 -0.002 0.000 0.298 22 D C 0.650 177.005 176.300 0.091 0.000 1.250 22 D CA 1.152 55.239 54.000 0.146 0.000 0.888 22 D CB 0.993 41.820 40.800 0.046 0.000 1.397 22 D HN 0.745 nan 8.370 nan 0.000 0.461 23 G N 1.098 109.950 108.800 0.087 0.000 2.614 23 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.303 23 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.303 23 G C 0.882 175.813 174.900 0.052 0.000 1.270 23 G CA 1.120 46.255 45.100 0.059 0.000 0.988 23 G HN 0.655 nan 8.290 nan 0.000 0.551 24 D N -0.761 119.660 120.400 0.036 0.000 2.144 24 D HA -0.057 4.582 4.640 -0.002 0.000 0.199 24 D C 2.537 178.851 176.300 0.022 0.000 0.984 24 D CA 2.370 56.386 54.000 0.028 0.000 0.834 24 D CB -0.146 40.666 40.800 0.021 0.000 0.955 24 D HN 0.411 nan 8.370 nan 0.000 0.465 25 M N 0.184 119.791 119.600 0.012 0.000 2.080 25 M HA -0.077 4.402 4.480 -0.002 0.000 0.260 25 M C 1.974 178.281 176.300 0.012 0.000 1.068 25 M CA 1.348 56.639 55.300 -0.015 0.000 1.109 25 M CB -0.601 31.978 32.600 -0.036 0.000 1.342 25 M HN 0.290 nan 8.290 nan 0.000 0.405 26 L N -0.349 120.906 121.223 0.054 0.000 2.046 26 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 26 L C 2.000 178.912 176.870 0.070 0.000 1.077 26 L CA 1.716 56.609 54.840 0.088 0.000 0.747 26 L CB -0.463 41.681 42.059 0.142 0.000 0.896 26 L HN 0.311 nan 8.230 nan 0.000 0.432 27 K N -0.809 119.625 120.400 0.056 0.000 2.147 27 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 27 K C 1.883 178.513 176.600 0.050 0.000 1.049 27 K CA 1.835 58.148 56.287 0.043 0.000 0.936 27 K CB -0.190 32.331 32.500 0.033 0.000 0.722 27 K HN 0.405 nan 8.250 nan 0.000 0.446 28 T N 0.684 115.275 114.554 0.063 0.000 2.851 28 T HA -0.068 4.281 4.350 -0.002 0.000 0.262 28 T C 2.016 176.846 174.700 0.217 0.000 1.043 28 T CA 1.343 63.508 62.100 0.108 0.000 1.140 28 T CB 0.048 68.957 68.868 0.069 0.000 0.872 28 T HN 0.197 nan 8.240 nan 0.000 0.446 29 V N -0.212 119.804 119.914 0.171 0.000 2.878 29 V HA 0.070 4.189 4.120 -0.002 0.000 0.250 29 V C 2.327 178.600 176.094 0.299 0.000 1.075 29 V CA 0.572 63.060 62.300 0.314 0.000 1.096 29 V CB -1.050 30.840 31.823 0.113 0.000 0.724 29 V HN 0.250 nan 8.190 nan 0.000 0.467 30 V N 1.198 121.194 119.914 0.136 0.000 2.278 30 V HA -0.171 3.948 4.120 -0.002 0.000 0.251 30 V C 0.496 176.577 176.094 -0.022 0.000 1.062 30 V CA 3.125 65.442 62.300 0.028 0.000 1.038 30 V CB -1.996 29.825 31.823 -0.003 0.000 0.646 30 V HN 0.507 nan 8.190 nan 0.000 0.447 31 P HA -0.155 nan 4.420 nan 0.000 0.219 31 P C 1.241 178.480 177.300 -0.101 0.000 1.146 31 P CA 1.433 64.493 63.100 -0.066 0.000 0.808 31 P CB -0.139 31.461 31.700 -0.167 0.000 0.779 32 Y N -1.285 119.070 120.300 0.091 0.000 2.352 32 Y HA -0.099 4.450 4.550 -0.002 0.000 0.292 32 Y C 2.345 178.289 175.900 0.073 0.000 1.136 32 Y CA 1.365 59.519 58.100 0.090 0.000 1.227 32 Y CB -1.237 37.297 38.460 0.124 0.000 0.991 32 Y HN -0.039 nan 8.280 nan 0.000 0.545 33 T N -1.361 113.263 114.554 0.118 0.000 2.953 33 T HA -0.112 4.237 4.350 -0.002 0.000 0.247 33 T C 2.149 176.740 174.700 -0.180 0.000 1.029 33 T CA 1.270 63.383 62.100 0.022 0.000 1.144 33 T CB -0.405 68.365 68.868 -0.163 0.000 0.870 33 T HN 0.443 nan 8.240 nan 0.000 0.446 34 S N 1.718 117.135 115.700 -0.473 0.000 2.419 34 S HA -0.115 4.354 4.470 -0.002 0.000 0.233 34 S C 1.917 176.405 174.600 -0.188 0.000 1.016 34 S CA 1.242 59.162 58.200 -0.467 0.000 0.974 34 S CB -0.401 62.649 63.200 -0.251 0.000 0.786 34 S HN 0.585 nan 8.310 nan 0.000 0.492 35 E N 0.366 120.390 120.200 -0.295 0.000 2.106 35 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 35 E C 1.537 177.911 176.600 -0.376 0.000 0.984 35 E CA 1.261 57.249 56.400 -0.688 0.000 0.806 35 E CB 0.027 29.461 29.700 -0.444 0.000 0.750 35 E HN 0.527 nan 8.360 nan 0.000 0.458 36 I N -0.295 120.124 120.570 -0.251 0.000 2.810 36 I HA -0.006 4.163 4.170 -0.002 0.000 0.262 36 I C 0.371 176.200 176.117 -0.479 0.000 1.131 36 I CA 0.546 61.615 61.300 -0.384 0.000 1.453 36 I CB -0.636 37.029 38.000 -0.559 0.000 1.161 36 I HN -0.030 nan 8.210 nan 0.000 0.444 37 Y N 0.614 120.888 120.300 -0.044 0.000 2.334 37 Y HA 0.508 5.057 4.550 -0.001 0.000 0.328 37 Y C 1.613 177.565 175.900 0.087 0.000 1.130 37 Y CA -0.266 57.830 58.100 -0.006 0.000 1.163 37 Y CB 1.105 39.562 38.460 -0.006 0.000 1.207 37 Y HN -0.044 nan 8.280 nan 0.000 0.471 38 G N 2.468 111.334 108.800 0.111 0.000 2.403 38 G HA2 0.022 3.981 3.960 -0.002 0.000 0.216 38 G HA3 0.022 3.981 3.960 -0.002 0.000 0.216 38 G C 0.371 175.256 174.900 -0.026 0.000 1.154 38 G CA 0.240 45.362 45.100 0.037 0.000 0.784 38 G HN 0.523 nan 8.290 nan 0.000 0.538 39 R N -1.572 118.860 120.500 -0.113 0.000 2.799 39 R HA 0.693 5.032 4.340 -0.002 0.000 0.270 39 R C -1.493 174.618 176.300 -0.315 0.000 1.010 39 R CA -0.473 55.409 56.100 -0.363 0.000 0.916 39 R CB 2.176 32.194 30.300 -0.469 0.000 1.228 39 R HN 0.215 nan 8.270 nan 0.000 0.469 40 A N 1.594 124.212 122.820 -0.337 0.000 2.549 40 A HA 0.511 4.830 4.320 -0.002 0.000 0.297 40 A C -1.208 176.224 177.584 -0.253 0.000 1.061 40 A CA -0.699 51.171 52.037 -0.278 0.000 0.690 40 A CB 1.282 20.313 19.000 0.053 0.000 1.287 40 A HN 0.474 nan 8.150 nan 0.000 0.402 41 I N 2.657 123.095 120.570 -0.221 0.000 2.363 41 I HA 0.178 4.347 4.170 -0.002 0.000 0.292 41 I C -0.157 175.938 176.117 -0.038 0.000 1.075 41 I CA 0.046 61.300 61.300 -0.076 0.000 1.333 41 I CB 0.709 38.731 38.000 0.037 0.000 1.415 41 I HN 0.298 nan 8.210 nan 0.000 0.502 42 V N 7.597 127.509 119.914 -0.003 0.000 2.364 42 V HA 0.245 4.364 4.120 -0.002 0.000 0.272 42 V C 0.753 176.891 176.094 0.073 0.000 1.036 42 V CA -0.714 61.608 62.300 0.038 0.000 0.880 42 V CB 1.153 32.995 31.823 0.031 0.000 0.991 42 V HN 0.571 nan 8.190 nan 0.000 0.460 43 M N 7.845 127.436 119.600 -0.014 0.000 2.245 43 M HA 0.240 4.719 4.480 -0.002 0.000 0.330 43 M C -1.503 174.936 176.300 0.231 0.000 1.098 43 M CA -2.106 53.191 55.300 -0.006 0.000 1.172 43 M CB 0.399 32.821 32.600 -0.297 0.000 1.467 43 M HN 0.342 nan 8.290 nan 0.000 0.454 44 P HA 0.097 nan 4.420 nan 0.000 0.269 44 P C -0.456 177.091 177.300 0.412 0.000 1.478 44 P CA 0.037 63.348 63.100 0.352 0.000 1.045 44 P CB -0.331 31.580 31.700 0.352 0.000 1.512 45 N N 1.282 120.227 118.700 0.407 0.000 3.259 45 N HA 0.070 4.809 4.740 -0.002 0.000 0.308 45 N C -0.047 175.574 175.510 0.185 0.000 1.334 45 N CA -0.134 53.135 53.050 0.365 0.000 1.202 45 N CB -0.645 37.983 38.487 0.233 0.000 1.485 45 N HN 0.165 nan 8.380 nan 0.000 0.549 46 L N -0.163 121.112 121.223 0.086 0.000 2.468 46 L HA 0.332 4.671 4.340 -0.002 0.000 0.254 46 L C 1.805 178.678 176.870 0.004 0.000 1.171 46 L CA -0.669 54.161 54.840 -0.016 0.000 0.809 46 L CB 0.283 42.242 42.059 -0.167 0.000 1.155 46 L HN 0.203 nan 8.230 nan 0.000 0.473 47 A N 0.698 123.516 122.820 -0.004 0.000 1.915 47 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 47 A C 1.161 178.774 177.584 0.049 0.000 1.198 47 A CA 1.722 53.769 52.037 0.017 0.000 0.647 47 A CB -0.489 18.514 19.000 0.006 0.000 0.825 47 A HN 0.619 nan 8.150 nan 0.000 0.456 48 S N 1.529 117.230 115.700 0.003 0.000 2.474 48 S HA 0.463 4.932 4.470 -0.002 0.000 0.320 48 S C -2.596 171.954 174.600 -0.084 0.000 1.067 48 S CA -1.168 57.016 58.200 -0.026 0.000 1.127 48 S CB 1.231 64.412 63.200 -0.031 0.000 0.971 48 S HN 0.371 nan 8.310 nan 0.000 0.472 49 P HA 0.130 nan 4.420 nan 0.000 0.269 49 P C -0.455 176.820 177.300 -0.041 0.000 1.215 49 P CA -0.462 62.562 63.100 -0.127 0.000 0.780 49 P CB 0.458 31.876 31.700 -0.470 0.000 0.898 50 I N 3.081 123.708 120.570 0.095 0.000 2.389 50 I HA 0.020 4.189 4.170 -0.002 0.000 0.295 50 I C 1.452 177.687 176.117 0.197 0.000 1.117 50 I CA 0.823 62.226 61.300 0.173 0.000 1.317 50 I CB -0.836 37.335 38.000 0.284 0.000 1.431 50 I HN 0.487 nan 8.210 nan 0.000 0.521 51 T N 0.170 114.808 114.554 0.139 0.000 3.111 51 T HA 0.177 4.526 4.350 -0.002 0.000 0.284 51 T C 0.466 175.269 174.700 0.173 0.000 0.983 51 T CA -0.249 61.916 62.100 0.108 0.000 0.900 51 T CB 0.129 68.998 68.868 0.001 0.000 1.132 51 T HN 0.534 nan 8.240 nan 0.000 0.531 52 T N -1.581 113.130 114.554 0.260 0.000 2.903 52 T HA 0.598 4.947 4.350 -0.002 0.000 0.299 52 T C 1.083 175.942 174.700 0.265 0.000 1.093 52 T CA -0.533 61.713 62.100 0.244 0.000 1.002 52 T CB 1.761 70.700 68.868 0.118 0.000 1.127 52 T HN -0.192 nan 8.240 nan 0.000 0.488 53 V N 1.287 121.298 119.914 0.161 0.000 2.287 53 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 53 V C 2.366 178.422 176.094 -0.063 0.000 1.053 53 V CA 2.204 64.453 62.300 -0.085 0.000 1.027 53 V CB -0.722 31.071 31.823 -0.050 0.000 0.646 53 V HN 0.904 nan 8.190 nan 0.000 0.447 54 D N 0.337 120.741 120.400 0.006 0.000 2.123 54 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 54 D C 2.194 178.512 176.300 0.030 0.000 0.992 54 D CA 1.700 55.706 54.000 0.010 0.000 0.833 54 D CB -0.350 40.462 40.800 0.021 0.000 0.954 54 D HN 0.467 nan 8.370 nan 0.000 0.455 55 A N 0.743 123.598 122.820 0.060 0.000 1.930 55 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 55 A C 2.270 179.930 177.584 0.127 0.000 1.175 55 A CA 1.859 53.945 52.037 0.082 0.000 0.627 55 A CB -0.501 18.548 19.000 0.083 0.000 0.815 55 A HN 0.228 nan 8.150 nan 0.000 0.443 56 A N -0.101 122.786 122.820 0.112 0.000 1.929 56 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 56 A C 2.084 179.691 177.584 0.038 0.000 1.176 56 A CA 1.324 53.428 52.037 0.113 0.000 0.628 56 A CB -0.513 18.434 19.000 -0.088 0.000 0.816 56 A HN 0.470 nan 8.150 nan 0.000 0.444 57 I N -0.289 120.264 120.570 -0.029 0.000 2.226 57 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 57 I C 2.956 179.086 176.117 0.021 0.000 1.100 57 I CA 1.056 62.336 61.300 -0.033 0.000 1.374 57 I CB -0.269 37.701 38.000 -0.049 0.000 1.057 57 I HN 0.361 nan 8.210 nan 0.000 0.413 58 A N -0.007 122.847 122.820 0.058 0.000 1.898 58 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 58 A C 2.291 179.967 177.584 0.152 0.000 1.181 58 A CA 1.428 53.515 52.037 0.082 0.000 0.620 58 A CB -0.926 18.119 19.000 0.076 0.000 0.819 58 A HN 0.496 nan 8.150 nan 0.000 0.442 59 Y N 0.572 120.889 120.300 0.028 0.000 2.242 59 Y HA -0.138 4.411 4.550 -0.001 0.000 0.291 59 Y C 2.425 178.351 175.900 0.043 0.000 1.137 59 Y CA 1.661 59.789 58.100 0.046 0.000 1.181 59 Y CB -0.563 37.939 38.460 0.070 0.000 0.989 59 Y HN 0.363 nan 8.280 nan 0.000 0.527 60 R N -0.129 120.367 120.500 -0.007 0.000 2.091 60 R HA -0.250 4.089 4.340 -0.002 0.000 0.238 60 R C 2.282 178.540 176.300 -0.070 0.000 1.136 60 R CA 1.950 57.981 56.100 -0.116 0.000 0.959 60 R CB -0.291 29.958 30.300 -0.085 0.000 0.856 60 R HN 0.311 nan 8.270 nan 0.000 0.437 61 Q N 0.532 120.323 119.800 -0.014 0.000 2.167 61 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 61 Q C 1.846 177.855 176.000 0.016 0.000 0.970 61 Q CA 1.604 57.406 55.803 -0.002 0.000 0.855 61 Q CB 0.051 28.794 28.738 0.008 0.000 0.911 61 Q HN 0.329 nan 8.270 nan 0.000 0.438 62 R N -0.514 120.014 120.500 0.047 0.000 2.115 62 R HA -0.016 4.323 4.340 -0.002 0.000 0.230 62 R C 2.210 178.532 176.300 0.037 0.000 1.111 62 R CA 1.313 57.456 56.100 0.071 0.000 0.976 62 R CB -0.267 30.127 30.300 0.156 0.000 0.870 62 R HN 0.340 nan 8.270 nan 0.000 0.445 63 I N 0.819 121.372 120.570 -0.029 0.000 2.163 63 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 63 I C 2.209 178.346 176.117 0.034 0.000 1.081 63 I CA 1.279 62.561 61.300 -0.030 0.000 1.353 63 I CB -0.235 37.691 38.000 -0.123 0.000 1.054 63 I HN 0.110 nan 8.210 nan 0.000 0.407 64 L N 0.325 121.559 121.223 0.018 0.000 2.079 64 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 64 L C 2.086 178.970 176.870 0.023 0.000 1.081 64 L CA 1.178 56.038 54.840 0.033 0.000 0.752 64 L CB -0.736 41.323 42.059 -0.000 0.000 0.896 64 L HN 0.282 nan 8.230 nan 0.000 0.433 65 D N 0.266 120.676 120.400 0.016 0.000 2.178 65 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 65 D C 2.024 178.327 176.300 0.004 0.000 0.980 65 D CA 1.502 55.508 54.000 0.010 0.000 0.842 65 D CB 0.074 40.885 40.800 0.017 0.000 0.948 65 D HN 0.353 nan 8.370 nan 0.000 0.472 66 A N 0.207 123.034 122.820 0.011 0.000 2.238 66 A HA 0.142 4.461 4.320 -0.002 0.000 0.210 66 A C 0.921 178.487 177.584 -0.029 0.000 1.179 66 A CA -0.130 51.906 52.037 -0.001 0.000 0.827 66 A CB 0.327 19.338 19.000 0.019 0.000 0.856 66 A HN 0.014 nan 8.150 nan 0.000 0.488 67 V N 2.687 122.591 119.914 -0.017 0.000 2.470 67 V HA 0.157 4.276 4.120 -0.002 0.000 0.276 67 V C -2.128 173.865 176.094 -0.169 0.000 1.040 67 V CA -1.260 61.009 62.300 -0.052 0.000 1.008 67 V CB 0.546 32.412 31.823 0.072 0.000 0.990 67 V HN 0.276 nan 8.190 nan 0.000 0.477 68 P HA 0.169 nan 4.420 nan 0.000 0.269 68 P C -0.219 176.853 177.300 -0.380 0.000 1.215 68 P CA -0.140 62.689 63.100 -0.452 0.000 0.780 68 P CB 0.444 31.718 31.700 -0.710 0.000 0.898 69 A N 2.257 124.960 122.820 -0.195 0.000 2.566 69 A HA 0.391 4.710 4.320 -0.002 0.000 0.245 69 A C 1.507 179.071 177.584 -0.034 0.000 1.056 69 A CA 0.856 52.840 52.037 -0.088 0.000 0.757 69 A CB -1.461 17.509 19.000 -0.050 0.000 0.979 69 A HN 0.900 nan 8.150 nan 0.000 0.508 70 G N 1.344 110.163 108.800 0.032 0.000 2.175 70 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 70 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 70 G C 0.745 175.762 174.900 0.195 0.000 0.982 70 G CA 0.744 45.902 45.100 0.097 0.000 0.641 70 G HN 0.965 nan 8.290 nan 0.000 0.527 71 H N 0.732 119.811 119.070 0.016 0.000 2.423 71 H HA 0.026 4.581 4.556 -0.002 0.000 0.297 71 H C 0.568 175.931 175.328 0.059 0.000 1.075 71 H CA 0.482 56.547 56.048 0.028 0.000 1.342 71 H CB 0.094 29.867 29.762 0.020 0.000 1.395 71 H HN 0.398 nan 8.280 nan 0.000 0.530 72 D N -0.285 120.221 120.400 0.177 0.000 2.956 72 D HA -0.223 4.416 4.640 -0.002 0.000 0.240 72 D C -0.906 175.483 176.300 0.149 0.000 1.141 72 D CA 0.792 54.855 54.000 0.104 0.000 0.820 72 D CB -1.714 39.114 40.800 0.046 0.000 0.988 72 D HN 0.267 nan 8.370 nan 0.000 0.417 73 F N 0.387 120.340 119.950 0.006 0.000 2.520 73 F HA 0.509 5.034 4.527 -0.002 0.000 0.322 73 F C -0.404 175.371 175.800 -0.041 0.000 1.103 73 F CA -0.426 57.566 58.000 -0.013 0.000 0.926 73 F CB 1.856 40.874 39.000 0.029 0.000 1.154 73 F HN -0.173 nan 8.300 nan 0.000 0.453 74 T N 7.623 121.643 114.554 -0.891 0.000 2.809 74 T HA 0.390 4.739 4.350 -0.002 0.000 0.296 74 T C -2.839 171.211 174.700 -1.084 0.000 1.015 74 T CA -1.309 60.337 62.100 -0.756 0.000 0.954 74 T CB 1.349 69.969 68.868 -0.414 0.000 0.950 74 T HN 0.321 nan 8.240 nan 0.000 0.450 75 P HA 0.337 nan 4.420 nan 0.000 0.280 75 P C -0.864 176.244 177.300 -0.321 0.000 1.244 75 P CA -0.511 62.254 63.100 -0.558 0.000 0.784 75 P CB 0.842 32.387 31.700 -0.258 0.000 0.913 76 L N 3.989 125.069 121.223 -0.237 0.000 2.280 76 L HA 0.398 4.737 4.340 -0.002 0.000 0.287 76 L C 0.677 177.538 176.870 -0.014 0.000 1.023 76 L CA -0.727 54.040 54.840 -0.122 0.000 0.819 76 L CB 0.850 42.831 42.059 -0.130 0.000 1.212 76 L HN 0.175 nan 8.230 nan 0.000 0.420 77 M N 2.434 122.066 119.600 0.053 0.000 2.288 77 M HA 0.420 4.899 4.480 -0.002 0.000 0.334 77 M C 0.338 176.835 176.300 0.327 0.000 1.150 77 M CA -0.305 55.097 55.300 0.169 0.000 1.118 77 M CB 1.163 33.854 32.600 0.151 0.000 1.501 77 M HN 0.590 nan 8.290 nan 0.000 0.462 78 T N -1.638 113.123 114.554 0.344 0.000 2.924 78 T HA 0.569 4.918 4.350 -0.002 0.000 0.291 78 T C -0.651 174.169 174.700 0.200 0.000 1.045 78 T CA -0.866 61.389 62.100 0.259 0.000 1.015 78 T CB 1.980 70.919 68.868 0.119 0.000 1.103 78 T HN 0.778 nan 8.240 nan 0.000 0.496 79 C N 2.688 121.862 119.300 -0.209 0.000 2.329 79 C HA 0.573 5.032 4.460 -0.002 0.000 0.329 79 C C -0.245 174.706 174.990 -0.064 0.000 1.275 79 C CA -0.944 57.824 59.018 -0.417 0.000 1.726 79 C CB -0.840 26.264 27.740 -1.061 0.000 2.291 79 C HN 0.954 nan 8.230 nan 0.000 0.514 80 Y N 6.239 126.519 120.300 -0.033 0.000 2.436 80 Y HA 0.439 4.988 4.550 -0.002 0.000 0.336 80 Y C 0.116 176.022 175.900 0.009 0.000 1.049 80 Y CA -0.345 57.795 58.100 0.066 0.000 1.294 80 Y CB 0.456 38.983 38.460 0.112 0.000 1.179 80 Y HN 0.612 nan 8.280 nan 0.000 0.520 81 L N 6.794 128.164 121.223 0.246 0.000 2.367 81 L HA 0.275 4.614 4.340 -0.002 0.000 0.275 81 L C 0.307 177.347 176.870 0.283 0.000 1.129 81 L CA -0.052 54.889 54.840 0.169 0.000 0.839 81 L CB 0.640 42.733 42.059 0.057 0.000 1.133 81 L HN 0.712 nan 8.230 nan 0.000 0.453 82 T N -2.560 112.085 114.554 0.152 0.000 2.896 82 T HA 0.266 4.615 4.350 -0.002 0.000 0.297 82 T C 0.364 175.100 174.700 0.060 0.000 1.108 82 T CA -0.845 61.319 62.100 0.108 0.000 1.004 82 T CB 1.891 70.769 68.868 0.017 0.000 1.159 82 T HN 0.408 nan 8.240 nan 0.000 0.499 83 D N 1.086 121.518 120.400 0.053 0.000 2.182 83 D HA -0.084 4.555 4.640 -0.002 0.000 0.201 83 D C 2.153 178.465 176.300 0.021 0.000 0.986 83 D CA 2.035 56.057 54.000 0.036 0.000 0.847 83 D CB -0.143 40.678 40.800 0.036 0.000 0.942 83 D HN 0.703 nan 8.370 nan 0.000 0.467 84 S N -0.453 115.254 115.700 0.011 0.000 2.558 84 S HA 0.038 4.507 4.470 -0.002 0.000 0.217 84 S C 0.766 175.367 174.600 0.002 0.000 0.975 84 S CA -0.536 57.665 58.200 0.002 0.000 0.912 84 S CB -0.208 62.987 63.200 -0.008 0.000 0.776 84 S HN 0.141 nan 8.310 nan 0.000 0.526 85 L N 3.261 124.488 121.223 0.006 0.000 2.490 85 L HA 0.324 4.663 4.340 -0.002 0.000 0.274 85 L C -0.177 176.700 176.870 0.013 0.000 1.201 85 L CA 0.371 55.216 54.840 0.009 0.000 0.869 85 L CB 0.271 42.337 42.059 0.010 0.000 1.123 85 L HN 0.099 nan 8.230 nan 0.000 0.484 86 D N 3.645 124.058 120.400 0.021 0.000 2.277 86 D HA 0.271 4.910 4.640 -0.002 0.000 0.249 86 D C 0.840 177.155 176.300 0.025 0.000 1.134 86 D CA 0.446 54.460 54.000 0.022 0.000 0.863 86 D CB 1.959 42.776 40.800 0.028 0.000 1.143 86 D HN 0.782 nan 8.370 nan 0.000 0.458 87 A N 4.319 127.148 122.820 0.015 0.000 1.948 87 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 87 A C 1.610 179.213 177.584 0.032 0.000 1.177 87 A CA 1.559 53.603 52.037 0.012 0.000 0.636 87 A CB -0.220 18.781 19.000 0.000 0.000 0.815 87 A HN 0.616 nan 8.150 nan 0.000 0.449 88 D N -0.934 119.487 120.400 0.036 0.000 2.218 88 D HA -0.096 4.543 4.640 -0.002 0.000 0.204 88 D C 1.847 178.198 176.300 0.084 0.000 0.976 88 D CA 1.466 55.495 54.000 0.048 0.000 0.853 88 D CB -0.188 40.633 40.800 0.034 0.000 0.939 88 D HN 0.644 nan 8.370 nan 0.000 0.481 89 E N 0.234 120.491 120.200 0.094 0.000 2.072 89 E HA -0.096 4.253 4.350 -0.002 0.000 0.190 89 E C 1.859 178.603 176.600 0.240 0.000 0.982 89 E CA 0.366 56.854 56.400 0.147 0.000 0.803 89 E CB -0.242 29.536 29.700 0.130 0.000 0.755 89 E HN 0.139 nan 8.360 nan 0.000 0.453 90 L N 1.137 122.464 121.223 0.172 0.000 2.056 90 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 90 L C 2.202 179.238 176.870 0.277 0.000 1.078 90 L CA 2.248 57.198 54.840 0.183 0.000 0.749 90 L CB -0.740 41.312 42.059 -0.012 0.000 0.901 90 L HN 0.296 nan 8.230 nan 0.000 0.433 91 E N -0.406 119.903 120.200 0.182 0.000 2.038 91 E HA -0.320 4.029 4.350 -0.002 0.000 0.195 91 E C 2.456 179.220 176.600 0.273 0.000 1.000 91 E CA 1.508 58.030 56.400 0.202 0.000 0.803 91 E CB -0.253 29.508 29.700 0.101 0.000 0.750 91 E HN 0.478 nan 8.360 nan 0.000 0.448 92 R N -0.321 120.305 120.500 0.211 0.000 2.081 92 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 92 R C 2.400 178.831 176.300 0.219 0.000 1.131 92 R CA 1.632 57.850 56.100 0.196 0.000 0.960 92 R CB -0.588 29.791 30.300 0.131 0.000 0.856 92 R HN 0.305 nan 8.270 nan 0.000 0.436 93 G N 0.006 108.971 108.800 0.274 0.000 2.418 93 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 93 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 93 G C 1.228 176.277 174.900 0.248 0.000 1.158 93 G CA 0.588 45.784 45.100 0.159 0.000 0.771 93 G HN 0.395 nan 8.290 nan 0.000 0.545 94 F N 0.892 121.014 119.950 0.287 0.000 2.113 94 F HA -0.014 4.512 4.527 -0.002 0.000 0.297 94 F C 2.414 178.309 175.800 0.158 0.000 1.103 94 F CA 1.775 59.908 58.000 0.222 0.000 1.248 94 F CB -0.450 38.672 39.000 0.204 0.000 0.999 94 F HN 0.301 nan 8.300 nan 0.000 0.475 95 H N 0.013 119.125 119.070 0.070 0.000 2.456 95 H HA -0.056 4.500 4.556 -0.001 0.000 0.296 95 H C 1.681 176.949 175.328 -0.100 0.000 1.079 95 H CA 2.061 58.085 56.048 -0.040 0.000 1.322 95 H CB -0.149 29.652 29.762 0.064 0.000 1.388 95 H HN 0.438 nan 8.280 nan 0.000 0.538 96 E N -1.020 119.142 120.200 -0.062 0.000 2.479 96 E HA 0.120 4.469 4.350 -0.002 0.000 0.193 96 E C 1.060 177.561 176.600 -0.164 0.000 1.049 96 E CA 0.312 56.637 56.400 -0.125 0.000 0.870 96 E CB 0.506 30.174 29.700 -0.053 0.000 0.944 96 E HN 0.664 nan 8.360 nan 0.000 0.492 97 G N 0.935 109.615 108.800 -0.200 0.000 2.148 97 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.254 97 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.254 97 G C 0.976 175.792 174.900 -0.140 0.000 0.981 97 G CA 0.492 45.476 45.100 -0.195 0.000 0.670 97 G HN 0.249 nan 8.290 nan 0.000 0.528 98 V N -0.570 119.251 119.914 -0.155 0.000 2.331 98 V HA 0.282 4.401 4.120 -0.002 0.000 0.242 98 V C 1.273 177.255 176.094 -0.185 0.000 1.034 98 V CA 1.403 63.558 62.300 -0.241 0.000 1.027 98 V CB -0.348 31.229 31.823 -0.410 0.000 0.667 98 V HN 0.253 nan 8.190 nan 0.000 0.457 99 F N 0.447 120.459 119.950 0.102 0.000 2.411 99 F HA 0.384 4.910 4.527 -0.002 0.000 0.350 99 F C 1.326 177.273 175.800 0.245 0.000 1.114 99 F CA -0.387 57.717 58.000 0.172 0.000 1.135 99 F CB 1.033 40.163 39.000 0.218 0.000 1.120 99 F HN -0.191 nan 8.300 nan 0.000 0.495 100 T N 1.614 116.421 114.554 0.421 0.000 3.031 100 T HA 0.485 4.834 4.350 -0.002 0.000 0.254 100 T C 0.534 175.508 174.700 0.457 0.000 1.060 100 T CA 0.869 63.204 62.100 0.392 0.000 1.135 100 T CB 0.149 69.172 68.868 0.258 0.000 0.896 100 T HN 0.637 nan 8.240 nan 0.000 0.472 101 A N -0.046 122.986 122.820 0.352 0.000 2.564 101 A HA 0.882 5.201 4.320 -0.002 0.000 0.291 101 A C -1.475 176.147 177.584 0.063 0.000 1.102 101 A CA -0.398 51.765 52.037 0.209 0.000 0.660 101 A CB 0.650 19.818 19.000 0.280 0.000 1.283 101 A HN 0.345 nan 8.150 nan 0.000 0.430 105 Y N 4.405 124.627 120.300 -0.129 0.000 2.374 105 Y HA 0.664 5.213 4.550 -0.002 0.000 0.322 105 Y C -1.791 174.081 175.900 -0.046 0.000 1.275 105 Y CA -1.812 56.214 58.100 -0.123 0.000 1.307 105 Y CB 0.473 38.828 38.460 -0.176 0.000 1.282 105 Y HN 0.471 nan 8.280 nan 0.000 0.509 106 P HA 0.049 nan 4.420 nan 0.000 0.265 106 P C -1.079 176.291 177.300 0.117 0.000 1.187 106 P CA 0.084 63.228 63.100 0.073 0.000 0.766 106 P CB 0.428 32.122 31.700 -0.010 0.000 0.820 107 A N 2.996 125.899 122.820 0.139 0.000 2.322 107 A HA 0.391 4.710 4.320 -0.002 0.000 0.269 107 A C 0.130 177.787 177.584 0.121 0.000 1.094 107 A CA -0.138 51.980 52.037 0.134 0.000 0.807 107 A CB 0.041 19.124 19.000 0.138 0.000 1.047 107 A HN 0.713 nan 8.150 nan 0.000 0.487 108 N N 0.721 119.489 118.700 0.113 0.000 2.455 108 N HA 0.346 5.085 4.740 -0.002 0.000 0.285 108 N C 0.336 175.898 175.510 0.088 0.000 1.080 108 N CA 0.056 53.171 53.050 0.108 0.000 0.932 108 N CB 1.742 40.279 38.487 0.083 0.000 1.610 108 N HN 0.599 nan 8.380 nan 0.000 0.493 109 A N 1.873 124.742 122.820 0.081 0.000 2.125 109 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 109 A C 1.578 179.188 177.584 0.043 0.000 1.156 109 A CA 2.049 54.118 52.037 0.055 0.000 0.671 109 A CB -0.553 18.471 19.000 0.040 0.000 0.794 109 A HN 0.769 nan 8.150 nan 0.000 0.459 110 T N -4.129 110.451 114.554 0.044 0.000 3.145 110 T HA 0.227 4.576 4.350 -0.002 0.000 0.255 110 T C 0.595 175.313 174.700 0.031 0.000 1.039 110 T CA 0.497 62.616 62.100 0.031 0.000 0.928 110 T CB -0.451 68.431 68.868 0.024 0.000 1.029 110 T HN 0.195 nan 8.240 nan 0.000 0.554 111 T N 2.921 117.502 114.554 0.044 0.000 2.907 111 T HA 0.173 4.522 4.350 -0.002 0.000 0.298 111 T C 0.261 174.991 174.700 0.050 0.000 1.017 111 T CA -0.594 61.535 62.100 0.048 0.000 1.118 111 T CB 0.198 69.111 68.868 0.074 0.000 0.948 111 T HN 0.439 nan 8.240 nan 0.000 0.531 112 N N 2.499 121.230 118.700 0.052 0.000 2.458 112 N HA -0.055 4.684 4.740 -0.002 0.000 0.258 112 N C 1.504 177.064 175.510 0.083 0.000 1.219 112 N CA 0.508 53.601 53.050 0.071 0.000 0.902 112 N CB 0.996 39.543 38.487 0.100 0.000 1.076 112 N HN 0.758 nan 8.380 nan 0.000 0.455 113 S N 1.419 117.151 115.700 0.054 0.000 2.469 113 S HA -0.148 4.322 4.470 -0.002 0.000 0.238 113 S C 1.548 176.147 174.600 -0.001 0.000 0.998 113 S CA 1.219 59.438 58.200 0.032 0.000 0.957 113 S CB -0.299 62.914 63.200 0.022 0.000 0.764 113 S HN 0.636 nan 8.310 nan 0.000 0.514 114 S N -0.242 115.445 115.700 -0.022 0.000 2.556 114 S HA 0.213 4.682 4.470 -0.002 0.000 0.216 114 S C 1.023 175.367 174.600 -0.426 0.000 0.970 114 S CA -0.376 57.721 58.200 -0.172 0.000 0.912 114 S CB -0.457 62.639 63.200 -0.175 0.000 0.790 114 S HN 0.690 nan 8.310 nan 0.000 0.504 115 H N 0.211 119.198 119.070 -0.139 0.000 3.058 115 H HA 0.447 5.002 4.556 -0.002 0.000 0.266 115 H C 0.913 176.121 175.328 -0.201 0.000 1.135 115 H CA 0.508 56.406 56.048 -0.250 0.000 1.174 115 H CB 1.341 31.002 29.762 -0.168 0.000 1.581 115 H HN 0.568 nan 8.280 nan 0.000 0.553 116 G N 0.205 109.041 108.800 0.060 0.000 2.428 116 G HA2 0.343 4.302 3.960 -0.002 0.000 0.304 116 G HA3 0.343 4.302 3.960 -0.002 0.000 0.304 116 G C -1.730 173.268 174.900 0.164 0.000 1.303 116 G CA -0.525 44.704 45.100 0.214 0.000 0.825 116 G HN -0.018 nan 8.290 nan 0.000 0.484 117 V N 0.495 120.517 119.914 0.180 0.000 2.581 117 V HA 0.528 4.647 4.120 -0.002 0.000 0.303 117 V C 1.497 177.656 176.094 0.107 0.000 1.041 117 V CA 0.369 62.745 62.300 0.127 0.000 0.907 117 V CB 1.581 33.482 31.823 0.129 0.000 0.994 117 V HN 1.203 nan 8.190 nan 0.000 0.442 118 T N -0.831 113.772 114.554 0.081 0.000 3.031 118 T HA 0.158 4.507 4.350 -0.002 0.000 0.254 118 T C 0.587 175.331 174.700 0.073 0.000 1.060 118 T CA 0.633 62.776 62.100 0.073 0.000 1.135 118 T CB 0.157 69.057 68.868 0.053 0.000 0.896 118 T HN 0.914 nan 8.240 nan 0.000 0.472 119 S N -0.929 114.809 115.700 0.064 0.000 2.567 119 S HA 0.477 4.946 4.470 -0.002 0.000 0.270 119 S C 0.474 175.099 174.600 0.041 0.000 1.152 119 S CA -0.448 57.784 58.200 0.054 0.000 0.835 119 S CB 1.443 64.664 63.200 0.035 0.000 1.115 119 S HN -0.110 nan 8.310 nan 0.000 0.459 120 V N 1.438 121.369 119.914 0.028 0.000 2.490 120 V HA -0.148 3.971 4.120 -0.002 0.000 0.250 120 V C 2.101 178.196 176.094 0.001 0.000 1.061 120 V CA 2.349 64.655 62.300 0.011 0.000 1.064 120 V CB -0.906 30.907 31.823 -0.016 0.000 0.670 120 V HN 0.926 nan 8.190 nan 0.000 0.461 121 D N 0.604 121.003 120.400 -0.002 0.000 2.133 121 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 121 D C 2.219 178.519 176.300 0.001 0.000 0.997 121 D CA 1.733 55.730 54.000 -0.005 0.000 0.840 121 D CB -0.289 40.508 40.800 -0.005 0.000 0.947 121 D HN 0.471 nan 8.370 nan 0.000 0.452 122 A N 0.754 123.580 122.820 0.011 0.000 2.019 122 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 122 A C 2.087 179.679 177.584 0.013 0.000 1.164 122 A CA 1.045 53.090 52.037 0.014 0.000 0.644 122 A CB -0.613 18.402 19.000 0.025 0.000 0.805 122 A HN 0.463 nan 8.150 nan 0.000 0.449 123 I N -5.031 115.547 120.570 0.013 0.000 3.927 123 I HA 0.327 4.496 4.170 -0.002 0.000 0.332 123 I C 1.561 177.675 176.117 -0.005 0.000 1.485 123 I CA -0.017 61.288 61.300 0.008 0.000 1.131 123 I CB 0.222 38.233 38.000 0.018 0.000 1.092 123 I HN 0.060 nan 8.210 nan 0.000 0.410 124 M N 2.819 122.414 119.600 -0.009 0.000 2.106 124 M HA -0.006 4.473 4.480 -0.002 0.000 0.259 124 M C -0.931 175.357 176.300 -0.021 0.000 1.068 124 M CA 2.298 57.587 55.300 -0.018 0.000 1.100 124 M CB -1.308 31.281 32.600 -0.019 0.000 1.351 124 M HN 0.110 nan 8.290 nan 0.000 0.404 125 P HA -0.117 nan 4.420 nan 0.000 0.215 125 P C 1.740 179.027 177.300 -0.022 0.000 1.153 125 P CA 1.315 64.405 63.100 -0.017 0.000 0.853 125 P CB -0.156 31.538 31.700 -0.011 0.000 0.788 126 V N -0.731 119.170 119.914 -0.021 0.000 2.453 126 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 126 V C 2.422 178.489 176.094 -0.045 0.000 1.048 126 V CA 1.435 63.717 62.300 -0.029 0.000 1.049 126 V CB -1.169 30.640 31.823 -0.025 0.000 0.672 126 V HN 0.064 nan 8.190 nan 0.000 0.457 127 L N -0.343 120.855 121.223 -0.041 0.000 2.093 127 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 127 L C 2.542 179.377 176.870 -0.058 0.000 1.085 127 L CA 1.580 56.390 54.840 -0.050 0.000 0.755 127 L CB -0.590 41.444 42.059 -0.041 0.000 0.904 127 L HN 0.375 nan 8.230 nan 0.000 0.435 128 E N -0.222 119.948 120.200 -0.049 0.000 2.106 128 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 128 E C 2.216 178.784 176.600 -0.054 0.000 0.984 128 E CA 0.749 57.119 56.400 -0.050 0.000 0.806 128 E CB 0.020 29.696 29.700 -0.039 0.000 0.750 128 E HN 0.203 nan 8.360 nan 0.000 0.458 129 R N 0.937 121.406 120.500 -0.052 0.000 2.066 129 R HA -0.063 4.276 4.340 -0.002 0.000 0.232 129 R C 2.096 178.342 176.300 -0.089 0.000 1.131 129 R CA 1.464 57.531 56.100 -0.055 0.000 0.955 129 R CB -0.237 30.039 30.300 -0.041 0.000 0.851 129 R HN 0.125 nan 8.270 nan 0.000 0.432 130 M N -0.013 119.521 119.600 -0.111 0.000 2.080 130 M HA -0.201 4.278 4.480 -0.002 0.000 0.260 130 M C 2.261 178.470 176.300 -0.151 0.000 1.068 130 M CA 2.228 57.428 55.300 -0.167 0.000 1.109 130 M CB -0.448 32.064 32.600 -0.146 0.000 1.342 130 M HN 0.297 nan 8.290 nan 0.000 0.405 131 E N 0.887 121.024 120.200 -0.105 0.000 2.058 131 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 131 E C 2.018 178.572 176.600 -0.076 0.000 0.997 131 E CA 1.565 57.911 56.400 -0.090 0.000 0.801 131 E CB -0.052 29.596 29.700 -0.086 0.000 0.746 131 E HN 0.401 nan 8.360 nan 0.000 0.450 132 K N 0.330 120.691 120.400 -0.066 0.000 2.063 132 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 132 K C 2.057 178.638 176.600 -0.032 0.000 1.048 132 K CA 1.424 57.685 56.287 -0.042 0.000 0.928 132 K CB -0.071 32.409 32.500 -0.034 0.000 0.713 132 K HN 0.220 nan 8.250 nan 0.000 0.442 133 L N -0.672 120.511 121.223 -0.066 0.000 2.509 133 L HA 0.169 4.508 4.340 -0.002 0.000 0.222 133 L C 1.065 177.895 176.870 -0.066 0.000 1.123 133 L CA 0.448 55.261 54.840 -0.045 0.000 0.856 133 L CB 0.245 42.239 42.059 -0.108 0.000 0.985 133 L HN 0.587 nan 8.230 nan 0.000 0.456 134 G N 1.197 109.921 108.800 -0.127 0.000 2.142 134 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.225 134 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.225 134 G C 0.094 174.853 174.900 -0.235 0.000 1.015 134 G CA -0.375 44.665 45.100 -0.100 0.000 0.716 134 G HN 0.256 nan 8.290 nan 0.000 0.508 135 I N 1.532 121.832 120.570 -0.451 0.000 2.352 135 I HA 0.254 4.423 4.170 -0.002 0.000 0.290 135 I C -1.803 174.184 176.117 -0.217 0.000 1.036 135 I CA -2.198 58.788 61.300 -0.522 0.000 1.336 135 I CB 1.113 38.724 38.000 -0.648 0.000 1.407 135 I HN -0.104 nan 8.210 nan 0.000 0.497 136 P HA 0.110 nan 4.420 nan 0.000 0.271 136 P C -0.729 176.544 177.300 -0.045 0.000 1.216 136 P CA -0.396 62.654 63.100 -0.084 0.000 0.776 136 P CB 0.749 32.356 31.700 -0.156 0.000 0.881 137 L N 4.562 125.767 121.223 -0.031 0.000 2.264 137 L HA 0.335 4.674 4.340 -0.002 0.000 0.289 137 L C -0.969 175.882 176.870 -0.031 0.000 1.044 137 L CA -0.147 54.669 54.840 -0.040 0.000 0.807 137 L CB 0.056 42.092 42.059 -0.039 0.000 1.192 137 L HN 0.197 nan 8.230 nan 0.000 0.425 138 L N 6.303 127.489 121.223 -0.062 0.000 2.275 138 L HA 0.566 4.905 4.340 -0.002 0.000 0.288 138 L C -0.715 176.051 176.870 -0.174 0.000 1.046 138 L CA -0.836 53.949 54.840 -0.091 0.000 0.805 138 L CB 1.541 43.542 42.059 -0.097 0.000 1.193 138 L HN 0.311 nan 8.230 nan 0.000 0.426 139 V N 1.922 121.730 119.914 -0.176 0.000 2.448 139 V HA 0.192 4.311 4.120 -0.002 0.000 0.295 139 V C -0.370 175.558 176.094 -0.278 0.000 1.025 139 V CA -0.659 61.503 62.300 -0.231 0.000 0.859 139 V CB 1.617 33.304 31.823 -0.226 0.000 0.988 139 V HN 0.681 nan 8.190 nan 0.000 0.431 140 H N 3.454 122.292 119.070 -0.386 0.000 2.911 140 H HA 0.493 5.048 4.556 -0.002 0.000 0.273 140 H C 0.743 175.772 175.328 -0.498 0.000 1.157 140 H CA -0.161 55.740 56.048 -0.245 0.000 1.402 140 H CB 0.755 30.465 29.762 -0.086 0.000 1.463 140 H HN 0.806 nan 8.280 nan 0.000 0.475 141 G N 5.181 113.661 108.800 -0.533 0.000 3.161 141 G HA2 0.177 4.136 3.960 -0.002 0.000 0.293 141 G HA3 0.177 4.136 3.960 -0.002 0.000 0.293 141 G C -0.623 173.785 174.900 -0.821 0.000 0.893 141 G CA -0.432 43.818 45.100 -1.416 0.000 1.756 141 G HN 0.706 nan 8.290 nan 0.000 0.549 142 E N 0.233 120.087 120.200 -0.576 0.000 2.331 142 E HA 0.351 4.700 4.350 -0.002 0.000 0.275 142 E C -0.481 176.173 176.600 0.090 0.000 0.895 142 E CA -0.945 55.426 56.400 -0.050 0.000 0.753 142 E CB 2.971 32.723 29.700 0.088 0.000 1.216 142 E HN 0.259 nan 8.360 nan 0.000 0.434 143 V N -0.419 119.565 119.914 0.116 0.000 2.607 143 V HA 0.472 4.591 4.120 -0.002 0.000 0.289 143 V C 0.576 176.541 176.094 -0.216 0.000 1.053 143 V CA -0.214 62.024 62.300 -0.103 0.000 0.996 143 V CB 1.116 32.821 31.823 -0.196 0.000 0.995 143 V HN 0.910 nan 8.190 nan 0.000 0.476 144 T N -0.455 113.904 114.554 -0.326 0.000 3.252 144 T HA 0.350 4.699 4.350 -0.002 0.000 0.286 144 T C 0.250 174.895 174.700 -0.091 0.000 1.013 144 T CA -0.177 61.832 62.100 -0.152 0.000 0.914 144 T CB -1.194 67.636 68.868 -0.064 0.000 1.131 144 T HN 0.870 nan 8.240 nan 0.000 0.529 145 H N 0.878 119.976 119.070 0.047 0.000 2.928 145 H HA 0.455 5.010 4.556 -0.002 0.000 0.338 145 H C 1.748 177.093 175.328 0.028 0.000 1.047 145 H CA -0.205 55.864 56.048 0.035 0.000 1.435 145 H CB 0.871 30.654 29.762 0.035 0.000 1.428 145 H HN 0.314 nan 8.280 nan 0.000 0.590 146 A N 2.959 125.866 122.820 0.144 0.000 1.986 146 A HA -0.238 4.082 4.320 -0.002 0.000 0.220 146 A C 1.712 179.341 177.584 0.076 0.000 1.171 146 A CA 1.811 53.897 52.037 0.081 0.000 0.640 146 A CB -0.325 18.710 19.000 0.059 0.000 0.811 146 A HN 0.915 nan 8.150 nan 0.000 0.451 147 D N -0.778 119.678 120.400 0.094 0.000 2.328 147 D HA 0.122 4.761 4.640 -0.002 0.000 0.226 147 D C -0.024 176.326 176.300 0.084 0.000 1.066 147 D CA 0.037 54.081 54.000 0.075 0.000 0.861 147 D CB -0.448 40.388 40.800 0.059 0.000 0.912 147 D HN 0.135 nan 8.370 nan 0.000 0.521 148 V N 1.192 121.163 119.914 0.096 0.000 2.370 148 V HA 0.132 4.251 4.120 -0.002 0.000 0.279 148 V C 0.055 176.184 176.094 0.059 0.000 1.029 148 V CA -1.136 61.215 62.300 0.085 0.000 0.870 148 V CB 1.119 32.995 31.823 0.089 0.000 0.984 148 V HN 0.009 nan 8.190 nan 0.000 0.451 149 D N 2.892 123.333 120.400 0.070 0.000 2.488 149 D HA -0.015 4.624 4.640 -0.002 0.000 0.238 149 D C 1.204 177.523 176.300 0.032 0.000 1.138 149 D CA 0.292 54.338 54.000 0.076 0.000 0.873 149 D CB 0.742 41.620 40.800 0.131 0.000 1.183 149 D HN 0.538 nan 8.370 nan 0.000 0.458 150 I N 3.099 123.636 120.570 -0.055 0.000 2.264 150 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 150 I C 1.115 177.063 176.117 -0.282 0.000 1.111 150 I CA 1.182 62.353 61.300 -0.215 0.000 1.382 150 I CB -0.042 37.745 38.000 -0.355 0.000 1.060 150 I HN 0.516 nan 8.210 nan 0.000 0.418 151 F N 0.600 120.566 119.950 0.026 0.000 2.604 151 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 151 F C 1.732 177.523 175.800 -0.015 0.000 1.131 151 F CA 0.672 58.674 58.000 0.005 0.000 1.457 151 F CB -0.352 38.659 39.000 0.019 0.000 1.095 151 F HN 0.133 nan 8.300 nan 0.000 0.574 152 D N -0.777 119.703 120.400 0.133 0.000 2.360 152 D HA 0.066 4.705 4.640 -0.002 0.000 0.210 152 D C 2.034 178.370 176.300 0.061 0.000 1.047 152 D CA 0.188 54.243 54.000 0.092 0.000 0.854 152 D CB -0.117 40.742 40.800 0.098 0.000 0.936 152 D HN 0.207 nan 8.370 nan 0.000 0.514 153 R N 0.690 121.211 120.500 0.034 0.000 2.120 153 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 153 R C 1.985 178.332 176.300 0.079 0.000 1.123 153 R CA 1.007 57.130 56.100 0.037 0.000 0.975 153 R CB 0.050 30.349 30.300 -0.000 0.000 0.866 153 R HN 0.270 nan 8.270 nan 0.000 0.446 154 E N 0.642 120.876 120.200 0.057 0.000 2.028 154 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 154 E C 1.997 178.687 176.600 0.151 0.000 0.984 154 E CA 0.963 57.422 56.400 0.099 0.000 0.800 154 E CB -0.027 29.678 29.700 0.009 0.000 0.758 154 E HN 0.321 nan 8.360 nan 0.000 0.448 155 A N 1.220 124.088 122.820 0.080 0.000 1.908 155 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 155 A C 2.194 179.827 177.584 0.083 0.000 1.181 155 A CA 1.839 53.921 52.037 0.075 0.000 0.627 155 A CB -0.584 18.449 19.000 0.055 0.000 0.818 155 A HN 0.165 nan 8.150 nan 0.000 0.445 156 R N -1.066 119.489 120.500 0.092 0.000 2.081 156 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 156 R C 1.760 178.109 176.300 0.082 0.000 1.131 156 R CA 1.870 58.018 56.100 0.081 0.000 0.960 156 R CB -0.939 29.414 30.300 0.089 0.000 0.856 156 R HN 0.508 nan 8.270 nan 0.000 0.436 157 F N 0.318 120.257 119.950 -0.019 0.000 2.134 157 F HA -0.114 4.412 4.527 -0.002 0.000 0.299 157 F C 1.787 177.521 175.800 -0.110 0.000 1.097 157 F CA 1.576 59.544 58.000 -0.053 0.000 1.264 157 F CB -0.136 38.839 39.000 -0.043 0.000 1.001 157 F HN 0.004 nan 8.300 nan 0.000 0.479 158 I N 0.118 120.718 120.570 0.049 0.000 2.163 158 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 158 I C 2.248 178.210 176.117 -0.258 0.000 1.085 158 I CA 1.941 63.126 61.300 -0.192 0.000 1.347 158 I CB -0.624 37.267 38.000 -0.182 0.000 1.044 158 I HN 0.173 nan 8.210 nan 0.000 0.408 159 D N 0.607 120.923 120.400 -0.141 0.000 2.097 159 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 159 D C 2.192 178.413 176.300 -0.132 0.000 0.984 159 D CA 2.211 56.149 54.000 -0.103 0.000 0.826 159 D CB -0.039 40.737 40.800 -0.040 0.000 0.973 159 D HN 0.366 nan 8.370 nan 0.000 0.460 160 T N -2.730 111.730 114.554 -0.155 0.000 3.043 160 T HA 0.075 4.424 4.350 -0.002 0.000 0.263 160 T C 1.785 176.326 174.700 -0.265 0.000 1.094 160 T CA 1.034 63.041 62.100 -0.155 0.000 1.127 160 T CB 0.185 69.012 68.868 -0.069 0.000 0.905 160 T HN 0.024 nan 8.240 nan 0.000 0.490 161 V N -0.378 119.228 119.914 -0.513 0.000 3.102 161 V HA 0.317 4.436 4.120 -0.002 0.000 0.225 161 V C 2.244 177.966 176.094 -0.620 0.000 1.301 161 V CA 0.519 62.414 62.300 -0.675 0.000 1.308 161 V CB -0.043 31.049 31.823 -1.218 0.000 1.129 161 V HN 0.283 nan 8.190 nan 0.000 0.502 162 M N 1.210 120.350 119.600 -0.766 0.000 2.067 162 M HA -0.121 4.358 4.480 -0.002 0.000 0.260 162 M C 2.009 178.213 176.300 -0.160 0.000 1.069 162 M CA 2.328 57.399 55.300 -0.381 0.000 1.117 162 M CB -0.400 31.997 32.600 -0.337 0.000 1.334 162 M HN 0.371 nan 8.290 nan 0.000 0.407 163 E N -0.089 120.022 120.200 -0.148 0.000 2.051 163 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 163 E C -0.892 175.700 176.600 -0.014 0.000 0.991 163 E CA 1.996 58.410 56.400 0.024 0.000 0.799 163 E CB -1.461 28.262 29.700 0.039 0.000 0.748 163 E HN 0.349 nan 8.360 nan 0.000 0.449 164 P HA -0.120 nan 4.420 nan 0.000 0.218 164 P C 1.566 178.828 177.300 -0.062 0.000 1.149 164 P CA 0.842 63.905 63.100 -0.063 0.000 0.817 164 P CB -0.082 31.569 31.700 -0.083 0.000 0.785 165 L N 0.191 121.362 121.223 -0.086 0.000 2.017 165 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 165 L C 2.461 179.304 176.870 -0.044 0.000 1.073 165 L CA 1.875 56.673 54.840 -0.070 0.000 0.745 165 L CB -0.987 41.020 42.059 -0.085 0.000 0.894 165 L HN -0.229 nan 8.230 nan 0.000 0.432 166 R N -1.076 119.413 120.500 -0.019 0.000 2.148 166 R HA -0.090 4.249 4.340 -0.002 0.000 0.227 166 R C 2.047 178.334 176.300 -0.021 0.000 1.103 166 R CA 0.973 57.072 56.100 -0.001 0.000 0.983 166 R CB -0.235 30.105 30.300 0.067 0.000 0.874 166 R HN 0.482 nan 8.270 nan 0.000 0.451 167 Q N 0.004 119.796 119.800 -0.013 0.000 2.378 167 Q HA -0.070 4.269 4.340 -0.002 0.000 0.205 167 Q C 1.769 177.746 176.000 -0.039 0.000 0.954 167 Q CA 0.886 56.677 55.803 -0.021 0.000 0.901 167 Q CB 0.105 28.839 28.738 -0.007 0.000 0.981 167 Q HN 0.335 nan 8.270 nan 0.000 0.483 168 R N 0.185 120.658 120.500 -0.045 0.000 2.055 168 R HA 0.102 4.441 4.340 -0.002 0.000 0.221 168 R C 0.473 176.733 176.300 -0.067 0.000 1.154 168 R CA 0.261 56.331 56.100 -0.050 0.000 0.975 168 R CB 0.209 30.482 30.300 -0.047 0.000 0.869 168 R HN 0.104 nan 8.270 nan 0.000 0.437 169 L N 2.941 124.119 121.223 -0.075 0.000 2.422 169 L HA 0.191 4.530 4.340 -0.002 0.000 0.256 169 L C 0.983 177.765 176.870 -0.146 0.000 1.202 169 L CA -0.341 54.440 54.840 -0.099 0.000 1.119 169 L CB 1.191 43.201 42.059 -0.082 0.000 1.383 169 L HN 0.351 nan 8.230 nan 0.000 0.411 170 T N -3.074 111.375 114.554 -0.175 0.000 3.113 170 T HA 0.001 4.350 4.350 -0.002 0.000 0.263 170 T C 1.277 175.655 174.700 -0.537 0.000 1.143 170 T CA 0.746 62.691 62.100 -0.258 0.000 1.090 170 T CB 0.256 69.012 68.868 -0.187 0.000 0.922 170 T HN 0.494 nan 8.240 nan 0.000 0.521 171 A N 0.210 122.739 122.820 -0.485 0.000 2.503 171 A HA 0.616 4.935 4.320 -0.002 0.000 0.263 171 A C 0.345 177.688 177.584 -0.402 0.000 1.258 171 A CA -0.568 51.054 52.037 -0.692 0.000 0.936 171 A CB -0.030 18.790 19.000 -0.301 0.000 1.070 171 A HN 0.455 nan 8.150 nan 0.000 0.522 172 L N 0.951 122.014 121.223 -0.268 0.000 2.290 172 L HA 0.345 4.684 4.340 -0.002 0.000 0.284 172 L C -0.027 176.878 176.870 0.059 0.000 1.078 172 L CA -0.080 54.711 54.840 -0.081 0.000 0.815 172 L CB 0.573 42.587 42.059 -0.074 0.000 1.162 172 L HN 0.134 nan 8.230 nan 0.000 0.435 173 K N 4.144 124.609 120.400 0.110 0.000 2.322 173 K HA 0.468 4.787 4.320 -0.002 0.000 0.283 173 K C -1.131 175.578 176.600 0.182 0.000 1.042 173 K CA -0.367 56.021 56.287 0.168 0.000 0.958 173 K CB 1.136 33.567 32.500 -0.115 0.000 0.984 173 K HN 0.434 nan 8.250 nan 0.000 0.473 174 V N 3.489 123.584 119.914 0.302 0.000 2.638 174 V HA 0.251 4.370 4.120 -0.002 0.000 0.306 174 V C -0.626 175.535 176.094 0.112 0.000 1.052 174 V CA -0.996 61.400 62.300 0.160 0.000 0.885 174 V CB 2.100 33.985 31.823 0.104 0.000 0.999 174 V HN 0.423 nan 8.190 nan 0.000 0.424 175 V N 4.941 124.870 119.914 0.025 0.000 2.357 175 V HA 0.397 4.516 4.120 -0.002 0.000 0.284 175 V C -0.469 175.625 176.094 -0.000 0.000 1.018 175 V CA -0.522 61.735 62.300 -0.073 0.000 0.841 175 V CB 1.464 33.261 31.823 -0.044 0.000 0.991 175 V HN 0.695 nan 8.190 nan 0.000 0.437 176 F N 5.306 125.172 119.950 -0.141 0.000 2.439 176 F HA 0.389 4.915 4.527 -0.002 0.000 0.356 176 F C 0.870 176.547 175.800 -0.206 0.000 1.161 176 F CA -0.826 57.102 58.000 -0.120 0.000 1.151 176 F CB 0.076 39.051 39.000 -0.042 0.000 1.222 176 F HN 0.508 nan 8.300 nan 0.000 0.558 177 E N 4.021 124.244 120.200 0.038 0.000 2.390 177 E HA -0.003 4.346 4.350 -0.002 0.000 0.261 177 E C 0.258 176.636 176.600 -0.369 0.000 1.076 177 E CA -0.092 56.173 56.400 -0.225 0.000 0.905 177 E CB 0.091 29.552 29.700 -0.397 0.000 0.984 177 E HN 0.676 nan 8.360 nan 0.000 0.427 178 H N -1.173 117.879 119.070 -0.029 0.000 2.262 178 H HA -0.218 4.337 4.556 -0.002 0.000 0.319 178 H C 0.117 175.262 175.328 -0.305 0.000 0.947 178 H CA 0.434 56.388 56.048 -0.157 0.000 1.060 178 H CB -2.532 27.114 29.762 -0.194 0.000 1.605 178 H HN 0.454 nan 8.280 nan 0.000 0.346 179 I N -1.724 118.727 120.570 -0.199 0.000 2.754 179 I HA 0.332 4.501 4.170 -0.002 0.000 0.285 179 I C 1.064 176.961 176.117 -0.366 0.000 1.166 179 I CA 0.321 61.383 61.300 -0.396 0.000 1.417 179 I CB 1.326 38.992 38.000 -0.557 0.000 1.382 179 I HN 0.568 nan 8.210 nan 0.000 0.588 180 T N -0.284 114.046 114.554 -0.374 0.000 3.130 180 T HA 0.216 4.566 4.350 -0.002 0.000 0.288 180 T C 0.428 175.025 174.700 -0.171 0.000 0.936 180 T CA 0.321 62.227 62.100 -0.325 0.000 0.897 180 T CB -0.379 68.226 68.868 -0.439 0.000 1.178 180 T HN 0.925 nan 8.240 nan 0.000 0.543 181 T N -1.161 113.286 114.554 -0.180 0.000 2.916 181 T HA 0.529 4.878 4.350 -0.002 0.000 0.292 181 T C 0.719 175.469 174.700 0.083 0.000 1.055 181 T CA -0.872 61.166 62.100 -0.104 0.000 1.009 181 T CB 2.823 71.552 68.868 -0.232 0.000 1.118 181 T HN 0.010 nan 8.240 nan 0.000 0.497 182 K N 0.476 121.109 120.400 0.388 0.000 2.147 182 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 182 K C 1.063 177.713 176.600 0.083 0.000 1.049 182 K CA 1.932 58.310 56.287 0.151 0.000 0.936 182 K CB -0.398 32.149 32.500 0.079 0.000 0.722 182 K HN 0.693 nan 8.250 nan 0.000 0.446 183 D N 0.434 120.902 120.400 0.113 0.000 2.104 183 D HA -0.195 4.444 4.640 -0.002 0.000 0.194 183 D C 1.808 178.136 176.300 0.046 0.000 0.994 183 D CA 1.773 55.817 54.000 0.073 0.000 0.830 183 D CB -0.115 40.724 40.800 0.065 0.000 0.959 183 D HN 0.356 nan 8.370 nan 0.000 0.452 184 A N 0.711 123.496 122.820 -0.059 0.000 1.897 184 A HA 0.095 4.414 4.320 -0.002 0.000 0.215 184 A C 2.253 179.753 177.584 -0.140 0.000 1.181 184 A CA 1.741 53.661 52.037 -0.194 0.000 0.620 184 A CB -0.925 17.691 19.000 -0.640 0.000 0.821 184 A HN 0.228 nan 8.150 nan 0.000 0.443 185 A N -0.516 122.219 122.820 -0.142 0.000 1.883 185 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 185 A C 2.232 179.724 177.584 -0.154 0.000 1.186 185 A CA 1.986 53.926 52.037 -0.163 0.000 0.624 185 A CB -0.675 18.247 19.000 -0.130 0.000 0.822 185 A HN 0.669 nan 8.150 nan 0.000 0.444 186 Q N -2.132 117.629 119.800 -0.065 0.000 2.079 186 Q HA -0.230 4.109 4.340 -0.002 0.000 0.200 186 Q C 1.977 177.980 176.000 0.004 0.000 0.974 186 Q CA 1.922 57.699 55.803 -0.044 0.000 0.840 186 Q CB -0.364 28.379 28.738 0.008 0.000 0.898 186 Q HN 0.733 nan 8.270 nan 0.000 0.430 187 Y N 0.388 120.668 120.300 -0.034 0.000 2.128 187 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 187 Y C 2.012 177.929 175.900 0.030 0.000 1.154 187 Y CA 1.887 60.006 58.100 0.030 0.000 1.149 187 Y CB -0.360 38.167 38.460 0.112 0.000 0.976 187 Y HN -0.019 nan 8.280 nan 0.000 0.505 188 V N 0.870 120.813 119.914 0.048 0.000 2.358 188 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 188 V C 2.540 178.564 176.094 -0.117 0.000 1.047 188 V CA 2.228 64.520 62.300 -0.013 0.000 1.035 188 V CB -0.753 31.073 31.823 0.006 0.000 0.658 188 V HN 0.355 nan 8.190 nan 0.000 0.452 189 R N 0.266 120.551 120.500 -0.359 0.000 2.091 189 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 189 R C 1.596 177.825 176.300 -0.119 0.000 1.136 189 R CA 2.029 57.818 56.100 -0.518 0.000 0.959 189 R CB -0.271 29.721 30.300 -0.513 0.000 0.856 189 R HN 0.471 nan 8.270 nan 0.000 0.437 190 D N -0.135 120.199 120.400 -0.110 0.000 2.349 190 D HA 0.071 4.710 4.640 -0.002 0.000 0.224 190 D C 0.543 176.793 176.300 -0.083 0.000 1.029 190 D CA 0.489 54.449 54.000 -0.067 0.000 0.879 190 D CB 0.208 40.970 40.800 -0.063 0.000 0.906 190 D HN 0.354 nan 8.370 nan 0.000 0.528 191 G N 0.607 109.348 108.800 -0.097 0.000 2.563 191 G HA2 0.260 4.219 3.960 -0.002 0.000 0.283 191 G HA3 0.260 4.219 3.960 -0.002 0.000 0.283 191 G C 0.502 175.411 174.900 0.015 0.000 1.309 191 G CA -0.503 44.533 45.100 -0.107 0.000 1.022 191 G HN 0.179 nan 8.290 nan 0.000 0.501 192 N N -1.461 117.264 118.700 0.043 0.000 2.476 192 N HA 0.170 4.909 4.740 -0.002 0.000 0.287 192 N C 0.205 175.787 175.510 0.120 0.000 1.262 192 N CA -0.670 52.437 53.050 0.095 0.000 0.980 192 N CB 0.478 39.046 38.487 0.135 0.000 1.163 192 N HN 0.233 nan 8.380 nan 0.000 0.592 193 D N -1.556 118.891 120.400 0.079 0.000 2.378 193 D HA -0.069 4.570 4.640 -0.002 0.000 0.222 193 D C 0.359 176.652 176.300 -0.012 0.000 0.980 193 D CA 0.941 54.934 54.000 -0.012 0.000 0.907 193 D CB -0.289 40.420 40.800 -0.151 0.000 0.899 193 D HN 0.511 nan 8.370 nan 0.000 0.527 194 Y N -0.259 120.116 120.300 0.124 0.000 2.466 194 Y HA 0.193 4.742 4.550 -0.001 0.000 0.272 194 Y C 0.494 176.579 175.900 0.309 0.000 1.169 194 Y CA -0.348 57.843 58.100 0.153 0.000 1.285 194 Y CB 0.441 38.930 38.460 0.048 0.000 1.078 194 Y HN -0.117 nan 8.280 nan 0.000 0.523 195 L N 0.280 121.724 121.223 0.369 0.000 2.356 195 L HA 0.857 5.196 4.340 -0.002 0.000 0.277 195 L C -0.544 176.314 176.870 -0.019 0.000 0.996 195 L CA -0.872 54.085 54.840 0.195 0.000 0.822 195 L CB 1.022 43.162 42.059 0.134 0.000 1.256 195 L HN -0.069 nan 8.230 nan 0.000 0.413 196 A N 3.607 126.231 122.820 -0.325 0.000 2.524 196 A HA 1.061 5.380 4.320 -0.002 0.000 0.286 196 A C -1.399 175.953 177.584 -0.387 0.000 1.203 196 A CA -0.107 51.586 52.037 -0.573 0.000 0.736 196 A CB 1.599 19.713 19.000 -1.476 0.000 1.322 196 A HN 1.314 nan 8.150 nan 0.000 0.424 197 A N -0.522 121.981 122.820 -0.528 0.000 2.587 197 A HA 0.873 5.192 4.320 -0.002 0.000 0.293 197 A C -0.289 176.887 177.584 -0.680 0.000 1.087 197 A CA 0.143 51.933 52.037 -0.411 0.000 0.692 197 A CB 1.103 19.983 19.000 -0.201 0.000 1.291 197 A HN 1.998 nan 8.150 nan 0.000 0.407 198 T N -1.002 113.321 114.554 -0.385 0.000 2.918 198 T HA 0.821 5.170 4.350 -0.002 0.000 0.286 198 T C -0.482 174.200 174.700 -0.030 0.000 1.026 198 T CA -0.523 61.432 62.100 -0.242 0.000 1.031 198 T CB 0.979 69.842 68.868 -0.008 0.000 1.046 198 T HN 0.587 nan 8.240 nan 0.000 0.479 199 I N 2.014 122.672 120.570 0.146 0.000 2.569 199 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 199 I C 0.590 176.983 176.117 0.460 0.000 1.088 199 I CA -1.033 60.431 61.300 0.274 0.000 1.047 199 I CB 2.664 40.862 38.000 0.329 0.000 1.237 199 I HN 0.963 nan 8.210 nan 0.000 0.421 200 T N 1.920 116.698 114.554 0.374 0.000 2.849 200 T HA 0.351 4.700 4.350 -0.002 0.000 0.284 200 T C -1.777 173.035 174.700 0.187 0.000 1.004 200 T CA -1.544 60.742 62.100 0.310 0.000 1.021 200 T CB 1.415 70.398 68.868 0.192 0.000 1.013 200 T HN 0.383 nan 8.240 nan 0.000 0.527 201 P HA -0.114 nan 4.420 nan 0.000 0.220 201 P C 1.653 178.840 177.300 -0.189 0.000 1.152 201 P CA 0.966 63.789 63.100 -0.463 0.000 0.812 201 P CB 0.045 31.317 31.700 -0.713 0.000 0.792 202 Q N 0.283 119.927 119.800 -0.260 0.000 2.167 202 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 202 Q C 1.644 177.623 176.000 -0.035 0.000 0.970 202 Q CA 1.692 57.471 55.803 -0.041 0.000 0.855 202 Q CB -1.641 27.023 28.738 -0.124 0.000 0.911 202 Q HN 0.402 nan 8.270 nan 0.000 0.438 203 H N 0.350 119.456 119.070 0.059 0.000 2.495 203 H HA 0.154 4.708 4.556 -0.002 0.000 0.287 203 H C 1.931 177.291 175.328 0.053 0.000 1.033 203 H CA 0.969 57.059 56.048 0.070 0.000 1.307 203 H CB 0.243 30.029 29.762 0.040 0.000 1.401 203 H HN 0.112 nan 8.280 nan 0.000 0.555 204 L N -0.764 120.526 121.223 0.112 0.000 2.202 204 L HA -0.011 4.328 4.340 -0.002 0.000 0.205 204 L C 2.022 178.863 176.870 -0.049 0.000 1.083 204 L CA 0.692 55.554 54.840 0.036 0.000 0.790 204 L CB -0.086 41.997 42.059 0.039 0.000 0.942 204 L HN 0.313 nan 8.230 nan 0.000 0.452 205 M N -1.272 118.243 119.600 -0.142 0.000 2.288 205 M HA 0.041 4.520 4.480 -0.002 0.000 0.266 205 M C -0.102 175.878 176.300 -0.534 0.000 1.072 205 M CA 1.255 56.303 55.300 -0.420 0.000 1.132 205 M CB 0.317 32.487 32.600 -0.715 0.000 1.386 205 M HN -0.017 nan 8.290 nan 0.000 0.432 206 F N -0.158 119.838 119.950 0.077 0.000 2.654 206 F HA 0.369 4.896 4.527 -0.001 0.000 0.334 206 F C 0.056 175.898 175.800 0.071 0.000 1.078 206 F CA -1.534 56.505 58.000 0.065 0.000 0.986 206 F CB 0.827 39.869 39.000 0.071 0.000 1.362 206 F HN 0.056 nan 8.300 nan 0.000 0.498 207 N N -1.423 117.465 118.700 0.313 0.000 2.831 207 N HA 0.390 5.130 4.740 -0.002 0.000 0.276 207 N C 0.202 175.816 175.510 0.173 0.000 1.416 207 N CA -1.049 52.126 53.050 0.209 0.000 0.799 207 N CB 1.139 39.716 38.487 0.151 0.000 1.554 207 N HN 0.517 nan 8.380 nan 0.000 0.541 208 R N -0.590 120.001 120.500 0.151 0.000 2.152 208 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 208 R C 0.336 176.683 176.300 0.078 0.000 1.117 208 R CA 1.285 57.468 56.100 0.137 0.000 0.981 208 R CB -0.755 29.633 30.300 0.146 0.000 0.870 208 R HN 0.433 nan 8.270 nan 0.000 0.451 209 N N 1.329 120.064 118.700 0.058 0.000 2.166 209 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 209 N C 1.016 176.539 175.510 0.023 0.000 1.019 209 N CA 1.585 54.656 53.050 0.034 0.000 0.856 209 N CB -0.319 38.188 38.487 0.033 0.000 0.993 209 N HN 0.331 nan 8.380 nan 0.000 0.426 210 D N -0.154 120.264 120.400 0.032 0.000 2.264 210 D HA -0.130 4.509 4.640 -0.002 0.000 0.208 210 D C 1.700 177.923 176.300 -0.128 0.000 0.966 210 D CA 0.566 54.534 54.000 -0.053 0.000 0.864 210 D CB 0.001 40.768 40.800 -0.055 0.000 0.933 210 D HN 0.375 nan 8.370 nan 0.000 0.499 211 M N -0.290 119.275 119.600 -0.057 0.000 2.501 211 M HA 0.052 4.531 4.480 -0.002 0.000 0.261 211 M C 1.183 177.476 176.300 -0.011 0.000 1.129 211 M CA 0.808 56.085 55.300 -0.038 0.000 1.126 211 M CB 0.478 33.099 32.600 0.034 0.000 1.359 211 M HN -0.101 nan 8.290 nan 0.000 0.471 212 L N -0.733 120.493 121.223 0.006 0.000 2.878 212 L HA 0.293 4.632 4.340 -0.002 0.000 0.253 212 L C -0.017 176.852 176.870 -0.001 0.000 1.135 212 L CA -0.487 54.359 54.840 0.009 0.000 0.943 212 L CB 1.192 43.273 42.059 0.036 0.000 1.307 212 L HN -0.132 nan 8.230 nan 0.000 0.545 213 V N 1.197 121.109 119.914 -0.005 0.000 2.498 213 V HA 0.409 4.528 4.120 -0.002 0.000 0.279 213 V C 1.301 177.389 176.094 -0.010 0.000 1.048 213 V CA 0.356 62.653 62.300 -0.005 0.000 0.967 213 V CB 0.753 32.576 31.823 -0.000 0.000 0.988 213 V HN 0.531 nan 8.190 nan 0.000 0.473 214 G N 3.355 112.150 108.800 -0.009 0.000 2.203 214 G HA2 0.137 4.096 3.960 -0.002 0.000 0.263 214 G HA3 0.137 4.096 3.960 -0.002 0.000 0.263 214 G C 0.597 175.488 174.900 -0.014 0.000 1.012 214 G CA 0.320 45.414 45.100 -0.010 0.000 0.749 214 G HN 2.106 nan 8.290 nan 0.000 0.512 215 G N -1.603 107.187 108.800 -0.017 0.000 2.333 215 G HA2 0.434 4.393 3.960 -0.002 0.000 0.330 215 G HA3 0.434 4.393 3.960 -0.002 0.000 0.330 215 G C -0.873 174.010 174.900 -0.027 0.000 1.465 215 G CA -0.234 44.853 45.100 -0.022 0.000 0.996 215 G HN 1.339 nan 8.290 nan 0.000 0.655 216 I N 0.274 120.824 120.570 -0.034 0.000 2.354 216 I HA 0.687 4.856 4.170 -0.002 0.000 0.292 216 I C 0.120 176.204 176.117 -0.055 0.000 0.989 216 I CA -1.193 60.080 61.300 -0.044 0.000 1.188 216 I CB 0.754 38.721 38.000 -0.055 0.000 1.342 216 I HN 0.482 nan 8.210 nan 0.000 0.457 217 R N 8.534 129.002 120.500 -0.054 0.000 2.335 217 R HA 0.307 4.646 4.340 -0.002 0.000 0.302 217 R C -1.978 174.288 176.300 -0.058 0.000 1.147 217 R CA -1.498 54.569 56.100 -0.055 0.000 1.111 217 R CB 0.754 31.017 30.300 -0.062 0.000 1.122 217 R HN 0.490 nan 8.270 nan 0.000 0.557 218 P HA -0.160 nan 4.420 nan 0.000 0.225 218 P C 0.429 177.659 177.300 -0.117 0.000 1.148 218 P CA 1.115 64.123 63.100 -0.154 0.000 0.779 218 P CB 0.246 31.783 31.700 -0.272 0.000 0.780 219 H N -0.732 118.379 119.070 0.068 0.000 2.547 219 H HA 0.155 4.710 4.556 -0.002 0.000 0.272 219 H C 1.745 177.145 175.328 0.121 0.000 0.989 219 H CA 0.646 56.755 56.048 0.102 0.000 1.214 219 H CB -0.096 29.717 29.762 0.085 0.000 1.389 219 H HN 0.243 nan 8.280 nan 0.000 0.577 220 L N -0.140 121.169 121.223 0.144 0.000 2.640 220 L HA 0.044 4.383 4.340 -0.002 0.000 0.230 220 L C 0.207 177.146 176.870 0.115 0.000 1.123 220 L CA -0.221 54.679 54.840 0.100 0.000 0.900 220 L CB 0.065 42.093 42.059 -0.051 0.000 1.146 220 L HN 0.086 nan 8.230 nan 0.000 0.484 221 Y N 2.310 122.608 120.300 -0.003 0.000 2.436 221 Y HA 0.353 4.902 4.550 -0.002 0.000 0.343 221 Y C 0.145 176.043 175.900 -0.003 0.000 1.008 221 Y CA -1.359 56.731 58.100 -0.018 0.000 1.241 221 Y CB 0.386 38.817 38.460 -0.048 0.000 1.153 221 Y HN 0.209 nan 8.280 nan 0.000 0.521 222 C N 5.415 124.448 119.300 -0.445 0.000 3.321 222 C HA 0.758 5.217 4.460 -0.002 0.000 0.329 222 C C -1.498 173.249 174.990 -0.405 0.000 1.394 222 C CA -1.633 57.152 59.018 -0.387 0.000 1.291 222 C CB 0.858 28.502 27.740 -0.161 0.000 1.606 222 C HN 0.823 nan 8.230 nan 0.000 0.463 223 L N 1.404 122.461 121.223 -0.277 0.000 2.334 223 L HA 0.624 4.963 4.340 -0.002 0.000 0.276 223 L C -2.354 174.330 176.870 -0.311 0.000 1.014 223 L CA -1.722 53.000 54.840 -0.198 0.000 0.815 223 L CB 1.949 43.968 42.059 -0.065 0.000 1.268 223 L HN 0.474 nan 8.230 nan 0.000 0.428 224 P HA 0.150 nan 4.420 nan 0.000 0.272 224 P C -0.190 177.068 177.300 -0.069 0.000 1.223 224 P CA -0.306 62.670 63.100 -0.205 0.000 0.784 224 P CB 0.831 32.374 31.700 -0.261 0.000 0.923 225 I N 2.133 122.653 120.570 -0.082 0.000 2.813 225 I HA -0.025 4.144 4.170 -0.002 0.000 0.287 225 I C 0.256 176.472 176.117 0.165 0.000 1.196 225 I CA -0.274 61.014 61.300 -0.019 0.000 1.421 225 I CB 0.311 38.208 38.000 -0.171 0.000 1.365 225 I HN 0.167 nan 8.210 nan 0.000 0.591 226 L N 7.492 128.848 121.223 0.221 0.000 2.525 226 L HA 0.008 4.347 4.340 -0.002 0.000 0.278 226 L C 0.309 177.387 176.870 0.347 0.000 1.218 226 L CA 0.355 55.365 54.840 0.284 0.000 0.878 226 L CB -0.090 42.091 42.059 0.204 0.000 1.127 226 L HN 0.575 nan 8.230 nan 0.000 0.492 227 K N 3.114 123.688 120.400 0.290 0.000 2.393 227 K HA 0.417 4.736 4.320 -0.002 0.000 0.241 227 K C -0.251 176.475 176.600 0.210 0.000 1.055 227 K CA -1.010 55.432 56.287 0.259 0.000 0.951 227 K CB 0.560 33.124 32.500 0.108 0.000 1.285 227 K HN 0.428 nan 8.250 nan 0.000 0.500 228 R N 1.589 122.220 120.500 0.218 0.000 2.756 228 R HA -0.091 4.248 4.340 -0.002 0.000 0.264 228 R C 1.245 177.618 176.300 0.122 0.000 1.026 228 R CA 0.310 56.488 56.100 0.130 0.000 1.121 228 R CB 0.335 30.702 30.300 0.112 0.000 0.999 228 R HN 0.671 nan 8.270 nan 0.000 0.449 229 N N 3.886 122.617 118.700 0.051 0.000 2.137 229 N HA -0.250 4.489 4.740 -0.002 0.000 0.190 229 N C 1.554 177.063 175.510 -0.003 0.000 1.017 229 N CA 2.275 55.347 53.050 0.037 0.000 0.859 229 N CB -0.820 37.678 38.487 0.019 0.000 1.002 229 N HN 0.697 nan 8.380 nan 0.000 0.428 230 I N -1.452 119.072 120.570 -0.076 0.000 2.361 230 I HA -0.177 3.992 4.170 -0.002 0.000 0.251 230 I C 2.074 178.080 176.117 -0.185 0.000 1.133 230 I CA 1.163 62.367 61.300 -0.160 0.000 1.413 230 I CB -0.999 36.861 38.000 -0.233 0.000 1.073 230 I HN 0.077 nan 8.210 nan 0.000 0.424 231 H N 0.814 119.887 119.070 0.005 0.000 2.333 231 H HA -0.094 4.461 4.556 -0.002 0.000 0.302 231 H C 2.115 177.446 175.328 0.005 0.000 1.075 231 H CA 1.892 57.942 56.048 0.003 0.000 1.348 231 H CB -0.339 29.435 29.762 0.020 0.000 1.393 231 H HN 0.566 nan 8.280 nan 0.000 0.509 232 Q N 1.121 121.006 119.800 0.141 0.000 2.096 232 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 232 Q C 2.036 178.055 176.000 0.030 0.000 0.982 232 Q CA 1.444 57.303 55.803 0.094 0.000 0.850 232 Q CB 0.117 28.913 28.738 0.096 0.000 0.901 232 Q HN 0.545 nan 8.270 nan 0.000 0.422 233 Q N -0.366 119.437 119.800 0.006 0.000 2.084 233 Q HA -0.154 4.186 4.340 -0.002 0.000 0.202 233 Q C 2.071 178.049 176.000 -0.038 0.000 0.978 233 Q CA 1.393 57.181 55.803 -0.025 0.000 0.844 233 Q CB -0.173 28.544 28.738 -0.036 0.000 0.898 233 Q HN 0.486 nan 8.270 nan 0.000 0.426 234 A N 0.797 123.597 122.820 -0.033 0.000 1.902 234 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 234 A C 2.056 179.608 177.584 -0.053 0.000 1.181 234 A CA 1.068 53.079 52.037 -0.044 0.000 0.623 234 A CB -0.608 18.374 19.000 -0.030 0.000 0.818 234 A HN 0.277 nan 8.150 nan 0.000 0.443 235 L N -1.145 120.060 121.223 -0.031 0.000 2.056 235 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 235 L C 2.844 179.670 176.870 -0.072 0.000 1.078 235 L CA 1.502 56.319 54.840 -0.039 0.000 0.749 235 L CB -0.496 41.566 42.059 0.004 0.000 0.901 235 L HN 0.331 nan 8.230 nan 0.000 0.433 236 R N 0.108 120.560 120.500 -0.079 0.000 2.096 236 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 236 R C 2.164 178.374 176.300 -0.151 0.000 1.127 236 R CA 1.324 57.341 56.100 -0.138 0.000 0.968 236 R CB -0.264 29.970 30.300 -0.110 0.000 0.861 236 R HN 0.438 nan 8.270 nan 0.000 0.440 237 E N 0.548 120.687 120.200 -0.101 0.000 2.106 237 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 237 E C 1.860 178.406 176.600 -0.090 0.000 0.984 237 E CA 0.720 57.068 56.400 -0.086 0.000 0.806 237 E CB -0.044 29.616 29.700 -0.066 0.000 0.750 237 E HN 0.100 nan 8.360 nan 0.000 0.458 238 L N 0.989 122.150 121.223 -0.103 0.000 2.017 238 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 238 L C 2.437 179.287 176.870 -0.034 0.000 1.073 238 L CA 1.559 56.334 54.840 -0.107 0.000 0.745 238 L CB -0.534 41.436 42.059 -0.148 0.000 0.894 238 L HN 0.123 nan 8.230 nan 0.000 0.432 239 V N -2.512 117.352 119.914 -0.083 0.000 2.548 239 V HA -0.045 4.074 4.120 -0.002 0.000 0.249 239 V C 2.436 178.447 176.094 -0.138 0.000 1.055 239 V CA 1.326 63.565 62.300 -0.101 0.000 1.065 239 V CB -1.814 29.762 31.823 -0.411 0.000 0.681 239 V HN 0.412 nan 8.190 nan 0.000 0.462 240 A N 1.523 124.225 122.820 -0.198 0.000 2.067 240 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 240 A C 2.460 180.071 177.584 0.046 0.000 1.158 240 A CA 1.842 53.837 52.037 -0.070 0.000 0.661 240 A CB -0.805 18.141 19.000 -0.090 0.000 0.801 240 A HN 0.954 nan 8.150 nan 0.000 0.452 241 S N -1.784 113.899 115.700 -0.028 0.000 2.522 241 S HA 0.326 4.795 4.470 -0.002 0.000 0.227 241 S C 1.474 175.921 174.600 -0.255 0.000 0.986 241 S CA 1.108 59.281 58.200 -0.046 0.000 0.929 241 S CB -0.415 62.782 63.200 -0.006 0.000 0.769 241 S HN 1.880 nan 8.310 nan 0.000 0.529 242 G N 0.704 109.246 108.800 -0.430 0.000 2.143 242 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.249 242 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.249 242 G C -0.114 174.711 174.900 -0.124 0.000 0.981 242 G CA -0.065 44.615 45.100 -0.700 0.000 0.665 242 G HN 0.689 nan 8.290 nan 0.000 0.528 243 F N 2.778 122.662 119.950 -0.110 0.000 2.580 243 F HA 0.289 4.815 4.527 -0.002 0.000 0.398 243 F C 1.887 177.700 175.800 0.022 0.000 1.023 243 F CA 1.475 59.456 58.000 -0.033 0.000 1.188 243 F CB 0.718 39.705 39.000 -0.023 0.000 1.005 243 F HN 0.262 nan 8.300 nan 0.000 0.546 244 T N 2.543 116.748 114.554 -0.581 0.000 3.088 244 T HA 0.063 4.412 4.350 -0.002 0.000 0.259 244 T C 1.410 175.831 174.700 -0.466 0.000 1.122 244 T CA 0.595 62.462 62.100 -0.387 0.000 1.095 244 T CB -0.230 68.487 68.868 -0.252 0.000 0.930 244 T HN 0.742 nan 8.240 nan 0.000 0.508 245 R N 0.939 120.804 120.500 -1.058 0.000 2.507 245 R HA 0.596 4.935 4.340 -0.002 0.000 0.298 245 R C 0.064 176.222 176.300 -0.237 0.000 0.999 245 R CA -0.185 55.578 56.100 -0.562 0.000 1.082 245 R CB 0.638 30.652 30.300 -0.476 0.000 1.246 245 R HN 0.404 nan 8.270 nan 0.000 0.553 246 A N 1.102 123.891 122.820 -0.051 0.000 2.342 246 A HA 0.710 5.029 4.320 -0.002 0.000 0.323 246 A C -0.675 176.878 177.584 -0.051 0.000 1.125 246 A CA -0.634 51.391 52.037 -0.021 0.000 0.785 246 A CB 0.649 19.856 19.000 0.344 0.000 1.221 246 A HN 0.238 nan 8.150 nan 0.000 0.463 247 F N -0.076 119.727 119.950 -0.245 0.000 2.715 247 F HA 0.656 5.182 4.527 -0.002 0.000 0.318 247 F C -0.805 174.424 175.800 -0.952 0.000 1.141 247 F CA -1.441 56.109 58.000 -0.749 0.000 0.950 247 F CB 1.135 39.842 39.000 -0.488 0.000 1.374 247 F HN 0.485 nan 8.300 nan 0.000 0.477 248 L N 1.678 122.368 121.223 -0.888 0.000 2.477 248 L HA 0.589 4.928 4.340 -0.002 0.000 0.272 248 L C -0.085 176.869 176.870 0.140 0.000 1.157 248 L CA 0.303 54.843 54.840 -0.501 0.000 0.889 248 L CB 0.165 42.002 42.059 -0.368 0.000 1.158 248 L HN 0.980 nan 8.230 nan 0.000 0.473 249 G N 1.878 110.803 108.800 0.208 0.000 2.704 249 G HA2 0.276 4.235 3.960 -0.002 0.000 0.279 249 G HA3 0.276 4.235 3.960 -0.002 0.000 0.279 249 G C 0.507 175.554 174.900 0.246 0.000 1.510 249 G CA 0.258 45.518 45.100 0.267 0.000 1.144 249 G HN 0.719 nan 8.290 nan 0.000 0.564 250 T N -0.477 114.186 114.554 0.182 0.000 2.904 250 T HA -0.013 4.336 4.350 -0.002 0.000 0.267 250 T C 1.156 175.881 174.700 0.041 0.000 1.059 250 T CA 1.197 63.378 62.100 0.136 0.000 1.137 250 T CB -0.139 68.761 68.868 0.053 0.000 0.879 250 T HN 0.705 nan 8.240 nan 0.000 0.467 251 D N 0.907 121.314 120.400 0.013 0.000 2.772 251 D HA -0.170 4.469 4.640 -0.002 0.000 0.233 251 D C -0.187 176.204 176.300 0.153 0.000 1.143 251 D CA 0.706 54.694 54.000 -0.020 0.000 0.700 251 D CB -1.767 38.931 40.800 -0.169 0.000 1.076 251 D HN 0.564 nan 8.370 nan 0.000 0.430 252 S N -0.293 115.506 115.700 0.165 0.000 2.515 252 S HA 0.464 4.933 4.470 -0.002 0.000 0.285 252 S C 0.181 174.961 174.600 0.300 0.000 1.265 252 S CA 0.393 58.705 58.200 0.187 0.000 1.079 252 S CB 0.400 63.708 63.200 0.180 0.000 0.877 252 S HN 0.700 nan 8.310 nan 0.000 0.493 253 A N 7.470 130.423 122.820 0.221 0.000 3.082 253 A HA 0.529 4.848 4.320 -0.002 0.000 0.328 253 A C -2.806 174.762 177.584 -0.027 0.000 1.089 253 A CA -1.345 50.734 52.037 0.070 0.000 0.802 253 A CB 0.808 19.801 19.000 -0.011 0.000 1.138 253 A HN 0.644 nan 8.150 nan 0.000 0.474 254 P HA 0.339 nan 4.420 nan 0.000 0.275 254 P C -0.912 176.110 177.300 -0.464 0.000 1.227 254 P CA 0.431 63.397 63.100 -0.225 0.000 0.781 254 P CB 0.820 32.202 31.700 -0.529 0.000 0.906 255 H N -0.687 118.365 119.070 -0.030 0.000 2.851 255 H HA 0.214 4.769 4.556 -0.002 0.000 0.372 255 H C 0.298 175.617 175.328 -0.014 0.000 1.158 255 H CA -0.504 55.539 56.048 -0.009 0.000 1.159 255 H CB 2.051 31.834 29.762 0.036 0.000 1.757 255 H HN 0.439 nan 8.280 nan 0.000 0.546 256 S N 1.120 116.876 115.700 0.093 0.000 2.576 256 S HA 0.009 4.478 4.470 -0.002 0.000 0.272 256 S C 1.474 176.104 174.600 0.051 0.000 1.352 256 S CA -0.474 57.737 58.200 0.019 0.000 1.021 256 S CB 1.541 64.739 63.200 -0.003 0.000 0.887 256 S HN 0.796 nan 8.310 nan 0.000 0.542 257 R N 0.799 121.282 120.500 -0.028 0.000 2.091 257 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 257 R C 1.934 178.270 176.300 0.059 0.000 1.136 257 R CA 2.127 58.245 56.100 0.030 0.000 0.959 257 R CB -0.758 29.513 30.300 -0.049 0.000 0.856 257 R HN 0.937 nan 8.270 nan 0.000 0.437 258 H N -0.918 118.190 119.070 0.063 0.000 2.456 258 H HA -0.003 4.552 4.556 -0.001 0.000 0.296 258 H C 1.745 177.089 175.328 0.026 0.000 1.079 258 H CA 0.796 56.866 56.048 0.038 0.000 1.322 258 H CB 0.226 30.005 29.762 0.028 0.000 1.388 258 H HN 0.063 nan 8.280 nan 0.000 0.538 259 R N 0.352 120.939 120.500 0.145 0.000 2.297 259 R HA 0.056 4.395 4.340 -0.002 0.000 0.197 259 R C 1.302 177.613 176.300 0.019 0.000 0.943 259 R CA 0.310 56.456 56.100 0.076 0.000 1.038 259 R CB 0.384 30.739 30.300 0.092 0.000 0.957 259 R HN 0.302 nan 8.270 nan 0.000 0.484 260 K N 0.686 121.111 120.400 0.042 0.000 2.240 260 K HA 0.108 4.427 4.320 -0.002 0.000 0.202 260 K C 0.231 176.772 176.600 -0.098 0.000 1.053 260 K CA 0.563 56.830 56.287 -0.034 0.000 0.973 260 K CB 0.511 33.018 32.500 0.011 0.000 0.924 260 K HN 0.158 nan 8.250 nan 0.000 0.477 261 E N 1.652 121.833 120.200 -0.031 0.000 1.998 261 E HA 0.154 4.503 4.350 -0.002 0.000 0.257 261 E C -0.464 176.138 176.600 0.003 0.000 1.038 261 E CA -0.149 56.233 56.400 -0.030 0.000 0.869 261 E CB 0.953 30.672 29.700 0.033 0.000 1.135 261 E HN -0.013 nan 8.360 nan 0.000 0.430 262 T N -0.641 113.894 114.554 -0.032 0.000 2.658 262 T HA 0.098 4.447 4.350 -0.002 0.000 0.305 262 T C 0.677 175.347 174.700 -0.051 0.000 1.551 262 T CA -0.433 61.652 62.100 -0.025 0.000 0.985 262 T CB 1.095 69.958 68.868 -0.008 0.000 1.731 262 T HN 0.102 nan 8.240 nan 0.000 0.486 263 S N -0.133 115.539 115.700 -0.046 0.000 2.399 263 S HA 0.034 4.503 4.470 -0.002 0.000 0.231 263 S C 0.933 175.489 174.600 -0.074 0.000 1.022 263 S CA 0.992 59.158 58.200 -0.056 0.000 0.983 263 S CB -0.226 62.948 63.200 -0.044 0.000 0.803 263 S HN 0.695 nan 8.310 nan 0.000 0.480 264 C N 2.671 121.928 119.300 -0.072 0.000 2.801 264 C HA 0.660 5.119 4.460 -0.002 0.000 0.296 264 C C 0.627 175.563 174.990 -0.091 0.000 1.054 264 C CA -1.149 57.816 59.018 -0.088 0.000 1.442 264 C CB -0.752 26.950 27.740 -0.064 0.000 1.860 264 C HN 0.428 nan 8.230 nan 0.000 0.459 265 G N 3.549 112.271 108.800 -0.131 0.000 2.432 265 G HA2 0.438 4.397 3.960 -0.002 0.000 0.257 265 G HA3 0.438 4.397 3.960 -0.002 0.000 0.257 265 G C 0.227 175.086 174.900 -0.069 0.000 1.238 265 G CA -0.068 44.963 45.100 -0.115 0.000 0.838 265 G HN 0.913 nan 8.290 nan 0.000 0.547 266 C N 1.002 120.229 119.300 -0.121 0.000 2.657 266 C HA 0.558 5.017 4.460 -0.002 0.000 0.404 266 C C 1.289 176.214 174.990 -0.109 0.000 1.291 266 C CA -0.285 58.587 59.018 -0.243 0.000 2.218 266 C CB 0.203 27.467 27.740 -0.794 0.000 2.687 266 C HN 0.900 nan 8.230 nan 0.000 0.634 267 A N 1.999 124.761 122.820 -0.097 0.000 2.363 267 A HA 0.707 5.026 4.320 -0.002 0.000 0.270 267 A C 0.415 177.971 177.584 -0.047 0.000 1.121 267 A CA 0.461 52.384 52.037 -0.190 0.000 0.800 267 A CB -0.139 18.629 19.000 -0.387 0.000 1.052 267 A HN 1.970 nan 8.150 nan 0.000 0.493 268 G N 0.162 108.975 108.800 0.020 0.000 2.462 268 G HA2 0.320 4.279 3.960 -0.002 0.000 0.424 268 G HA3 0.320 4.279 3.960 -0.002 0.000 0.424 268 G C -0.887 174.136 174.900 0.206 0.000 1.573 268 G CA -0.512 44.680 45.100 0.154 0.000 0.913 268 G HN 1.123 nan 8.290 nan 0.000 0.672 269 C N 2.233 121.614 119.300 0.135 0.000 2.295 269 C HA 0.589 5.048 4.460 -0.002 0.000 0.331 269 C C 0.405 175.516 174.990 0.201 0.000 1.280 269 C CA -0.605 58.514 59.018 0.169 0.000 1.746 269 C CB 0.386 28.143 27.740 0.029 0.000 2.328 269 C HN 0.698 nan 8.230 nan 0.000 0.521 270 F N 5.709 125.713 119.950 0.090 0.000 2.515 270 F HA 0.262 4.788 4.527 -0.001 0.000 0.353 270 F C 0.997 176.825 175.800 0.046 0.000 1.213 270 F CA -0.925 57.098 58.000 0.039 0.000 1.194 270 F CB -0.196 38.812 39.000 0.014 0.000 1.488 270 F HN 0.716 nan 8.300 nan 0.000 0.619 271 N N 3.043 121.640 118.700 -0.171 0.000 2.236 271 N HA 0.099 4.839 4.740 -0.002 0.000 0.196 271 N C 1.497 176.860 175.510 -0.245 0.000 1.114 271 N CA 0.578 53.482 53.050 -0.245 0.000 0.859 271 N CB -0.430 37.755 38.487 -0.503 0.000 0.982 271 N HN 0.355 nan 8.380 nan 0.000 0.493 272 A N 1.743 124.380 122.820 -0.306 0.000 1.917 272 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 272 A C -0.150 177.384 177.584 -0.082 0.000 1.182 272 A CA 1.496 53.466 52.037 -0.113 0.000 0.633 272 A CB -1.578 17.440 19.000 0.029 0.000 0.819 272 A HN 0.330 nan 8.150 nan 0.000 0.448 273 P HA -0.055 nan 4.420 nan 0.000 0.223 273 P C 1.117 178.425 177.300 0.013 0.000 1.151 273 P CA 1.792 64.807 63.100 -0.142 0.000 0.787 273 P CB 0.043 31.453 31.700 -0.483 0.000 0.788 274 S N -3.154 112.558 115.700 0.019 0.000 2.733 274 S HA 0.456 4.925 4.470 -0.002 0.000 0.247 274 S C 1.668 176.374 174.600 0.177 0.000 1.043 274 S CA 0.190 58.462 58.200 0.120 0.000 1.066 274 S CB -0.424 62.857 63.200 0.134 0.000 1.045 274 S HN 0.036 nan 8.310 nan 0.000 0.586 275 A N 2.397 125.301 122.820 0.140 0.000 1.858 275 A HA 0.066 4.385 4.320 -0.002 0.000 0.216 275 A C 2.078 179.795 177.584 0.222 0.000 1.190 275 A CA 1.651 53.738 52.037 0.084 0.000 0.617 275 A CB -0.897 18.161 19.000 0.097 0.000 0.827 275 A HN 0.490 nan 8.150 nan 0.000 0.443 276 L N 0.058 121.512 121.223 0.384 0.000 2.017 276 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 276 L C 2.473 179.582 176.870 0.398 0.000 1.073 276 L CA 2.342 57.475 54.840 0.489 0.000 0.745 276 L CB -1.027 41.222 42.059 0.318 0.000 0.894 276 L HN 0.330 nan 8.230 nan 0.000 0.432 277 G N -2.036 106.925 108.800 0.269 0.000 2.432 277 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 277 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 277 G C 1.587 176.612 174.900 0.209 0.000 1.135 277 G CA 0.884 46.126 45.100 0.237 0.000 0.767 277 G HN 0.474 nan 8.290 nan 0.000 0.550 278 S N -0.006 115.804 115.700 0.184 0.000 2.368 278 S HA -0.067 4.402 4.470 -0.002 0.000 0.224 278 S C 2.072 176.756 174.600 0.139 0.000 1.029 278 S CA 0.951 59.225 58.200 0.123 0.000 0.988 278 S CB -0.397 62.874 63.200 0.117 0.000 0.838 278 S HN 0.449 nan 8.310 nan 0.000 0.462 279 Y N 1.929 122.382 120.300 0.254 0.000 2.181 279 Y HA -0.105 4.444 4.550 -0.002 0.000 0.288 279 Y C 2.701 178.755 175.900 0.257 0.000 1.146 279 Y CA 0.469 58.776 58.100 0.346 0.000 1.164 279 Y CB -1.085 37.692 38.460 0.529 0.000 0.982 279 Y HN 0.255 nan 8.280 nan 0.000 0.515 280 A N 0.095 122.959 122.820 0.073 0.000 1.917 280 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 280 A C 2.474 179.810 177.584 -0.413 0.000 1.182 280 A CA 2.167 53.721 52.037 -0.805 0.000 0.633 280 A CB -1.270 16.991 19.000 -1.231 0.000 0.819 280 A HN 0.424 nan 8.150 nan 0.000 0.448 281 A N -0.780 122.024 122.820 -0.027 0.000 1.898 281 A HA 0.056 4.375 4.320 -0.002 0.000 0.216 281 A C 2.236 179.879 177.584 0.098 0.000 1.181 281 A CA 1.669 53.805 52.037 0.166 0.000 0.620 281 A CB -0.851 18.272 19.000 0.206 0.000 0.819 281 A HN 0.382 nan 8.150 nan 0.000 0.442 282 V N -1.198 118.771 119.914 0.091 0.000 2.295 282 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 282 V C 2.306 178.392 176.094 -0.014 0.000 1.049 282 V CA 2.106 64.420 62.300 0.023 0.000 1.024 282 V CB -1.011 30.819 31.823 0.012 0.000 0.648 282 V HN 0.582 nan 8.190 nan 0.000 0.447 283 F N 0.422 120.344 119.950 -0.048 0.000 2.171 283 F HA -0.184 4.343 4.527 -0.001 0.000 0.300 283 F C 2.546 178.313 175.800 -0.055 0.000 1.090 283 F CA 2.024 59.996 58.000 -0.048 0.000 1.293 283 F CB -0.228 38.749 39.000 -0.038 0.000 1.013 283 F HN 0.202 nan 8.300 nan 0.000 0.486 284 E N 0.628 120.884 120.200 0.093 0.000 2.072 284 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 284 E C 1.906 178.555 176.600 0.081 0.000 0.985 284 E CA 1.447 57.905 56.400 0.096 0.000 0.801 284 E CB -0.107 29.712 29.700 0.198 0.000 0.750 284 E HN 0.493 nan 8.360 nan 0.000 0.452 285 E N -0.389 119.846 120.200 0.059 0.000 2.153 285 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 285 E C 1.604 178.207 176.600 0.005 0.000 0.988 285 E CA 0.898 57.315 56.400 0.027 0.000 0.811 285 E CB 0.058 29.763 29.700 0.008 0.000 0.746 285 E HN 0.330 nan 8.360 nan 0.000 0.466 286 M N 0.069 119.660 119.600 -0.015 0.000 2.563 286 M HA 0.066 4.545 4.480 -0.002 0.000 0.231 286 M C -0.233 176.076 176.300 0.015 0.000 1.136 286 M CA 0.361 55.643 55.300 -0.030 0.000 1.026 286 M CB -0.878 31.655 32.600 -0.111 0.000 1.597 286 M HN 0.024 nan 8.290 nan 0.000 0.495 287 N N 0.720 119.444 118.700 0.039 0.000 2.721 287 N HA -0.187 4.553 4.740 -0.002 0.000 0.249 287 N C 0.165 175.719 175.510 0.073 0.000 1.072 287 N CA 0.509 53.591 53.050 0.052 0.000 0.710 287 N CB -0.902 37.608 38.487 0.039 0.000 0.993 287 N HN 0.518 nan 8.380 nan 0.000 0.547 288 A N -0.441 122.449 122.820 0.117 0.000 2.631 288 A HA 0.373 4.692 4.320 -0.002 0.000 0.294 288 A C 1.323 179.084 177.584 0.295 0.000 1.156 288 A CA -0.477 51.687 52.037 0.213 0.000 0.963 288 A CB 0.267 19.420 19.000 0.255 0.000 1.202 288 A HN 0.289 nan 8.150 nan 0.000 0.523 289 L N -0.797 120.515 121.223 0.148 0.000 2.187 289 L HA -0.211 4.128 4.340 -0.002 0.000 0.213 289 L C 2.862 179.763 176.870 0.052 0.000 1.100 289 L CA 1.319 56.204 54.840 0.076 0.000 0.765 289 L CB -0.286 41.751 42.059 -0.036 0.000 0.904 289 L HN 0.529 nan 8.230 nan 0.000 0.437 290 A N -1.031 121.766 122.820 -0.038 0.000 2.070 290 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 290 A C 1.819 179.337 177.584 -0.111 0.000 1.159 290 A CA 1.319 53.282 52.037 -0.124 0.000 0.656 290 A CB -0.569 18.286 19.000 -0.242 0.000 0.800 290 A HN 0.474 nan 8.150 nan 0.000 0.453 291 H N -2.842 116.336 119.070 0.180 0.000 2.575 291 H HA 0.110 4.665 4.556 -0.001 0.000 0.267 291 H C 1.469 176.829 175.328 0.052 0.000 0.966 291 H CA 0.189 56.352 56.048 0.192 0.000 1.165 291 H CB -0.244 29.711 29.762 0.321 0.000 1.433 291 H HN 0.587 nan 8.280 nan 0.000 0.544 292 F N 2.592 122.396 119.950 -0.245 0.000 2.095 292 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 292 F C 2.453 178.063 175.800 -0.317 0.000 1.104 292 F CA 1.877 59.422 58.000 -0.759 0.000 1.232 292 F CB 0.016 38.624 39.000 -0.653 0.000 0.987 292 F HN 0.112 nan 8.300 nan 0.000 0.475 293 E N 0.075 120.144 120.200 -0.218 0.000 2.058 293 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 293 E C 2.301 178.813 176.600 -0.147 0.000 0.997 293 E CA 1.132 57.401 56.400 -0.218 0.000 0.801 293 E CB -0.387 29.294 29.700 -0.031 0.000 0.746 293 E HN 0.469 nan 8.360 nan 0.000 0.450 294 A N 0.705 123.510 122.820 -0.025 0.000 1.883 294 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 294 A C 2.041 179.644 177.584 0.031 0.000 1.186 294 A CA 1.500 53.551 52.037 0.025 0.000 0.624 294 A CB -1.023 18.038 19.000 0.100 0.000 0.822 294 A HN 0.533 nan 8.150 nan 0.000 0.444 295 F N 0.533 120.419 119.950 -0.106 0.000 2.095 295 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 295 F C 2.364 178.094 175.800 -0.117 0.000 1.104 295 F CA 2.077 60.039 58.000 -0.063 0.000 1.232 295 F CB -0.459 38.507 39.000 -0.058 0.000 0.987 295 F HN 0.306 nan 8.300 nan 0.000 0.475 296 C N -0.815 118.363 119.300 -0.203 0.000 2.485 296 C HA 0.069 4.528 4.460 -0.002 0.000 0.278 296 C C 2.305 177.228 174.990 -0.112 0.000 1.356 296 C CA 1.200 60.069 59.018 -0.248 0.000 1.747 296 C CB -0.890 26.576 27.740 -0.458 0.000 2.001 296 C HN 0.543 nan 8.230 nan 0.000 0.501 297 S N -0.891 114.742 115.700 -0.111 0.000 2.787 297 S HA 0.346 4.815 4.470 -0.002 0.000 0.255 297 S C 1.012 175.583 174.600 -0.049 0.000 1.051 297 S CA -0.112 58.051 58.200 -0.061 0.000 1.124 297 S CB 0.275 63.408 63.200 -0.112 0.000 1.104 297 S HN 0.462 nan 8.310 nan 0.000 0.623 298 L N 0.308 121.490 121.223 -0.067 0.000 2.713 298 L HA 0.301 4.640 4.340 -0.002 0.000 0.223 298 L C 1.500 178.289 176.870 -0.134 0.000 1.040 298 L CA 0.093 54.885 54.840 -0.079 0.000 0.894 298 L CB -0.394 41.635 42.059 -0.050 0.000 1.361 298 L HN 0.054 nan 8.230 nan 0.000 0.490 299 N N 1.357 119.973 118.700 -0.140 0.000 2.120 299 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 299 N C 1.778 176.970 175.510 -0.530 0.000 1.024 299 N CA 1.761 54.709 53.050 -0.170 0.000 0.852 299 N CB -0.576 37.918 38.487 0.011 0.000 1.003 299 N HN 0.347 nan 8.380 nan 0.000 0.424 300 G N 1.611 109.802 108.800 -1.015 0.000 2.433 300 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 300 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 300 G C -0.745 173.411 174.900 -1.240 0.000 1.186 300 G CA 0.529 44.330 45.100 -2.165 0.000 0.779 300 G HN 0.330 nan 8.290 nan 0.000 0.543 301 P HA -0.124 nan 4.420 nan 0.000 0.215 301 P C 1.830 179.008 177.300 -0.203 0.000 1.153 301 P CA 1.566 64.529 63.100 -0.228 0.000 0.853 301 P CB -0.059 31.617 31.700 -0.040 0.000 0.788 302 Q N -1.485 118.189 119.800 -0.210 0.000 2.050 302 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 302 Q C 2.003 177.917 176.000 -0.143 0.000 0.980 302 Q CA 1.439 57.155 55.803 -0.145 0.000 0.840 302 Q CB -0.690 27.979 28.738 -0.116 0.000 0.898 302 Q HN 0.123 nan 8.270 nan 0.000 0.424 303 F N -0.232 119.525 119.950 -0.322 0.000 2.146 303 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 303 F C 1.296 176.925 175.800 -0.285 0.000 1.096 303 F CA 1.338 59.167 58.000 -0.286 0.000 1.275 303 F CB -0.123 38.726 39.000 -0.250 0.000 1.008 303 F HN 0.126 nan 8.300 nan 0.000 0.480 304 Y N 0.130 120.242 120.300 -0.314 0.000 2.546 304 Y HA 0.191 4.740 4.550 -0.002 0.000 0.287 304 Y C 1.856 177.644 175.900 -0.186 0.000 1.158 304 Y CA 0.589 58.541 58.100 -0.247 0.000 1.307 304 Y CB -0.284 38.029 38.460 -0.245 0.000 1.036 304 Y HN 0.176 nan 8.280 nan 0.000 0.532 305 G N 0.796 109.551 108.800 -0.075 0.000 2.160 305 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 305 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 305 G C -0.270 174.619 174.900 -0.018 0.000 1.022 305 G CA 0.068 45.128 45.100 -0.067 0.000 0.741 305 G HN 0.254 nan 8.290 nan 0.000 0.508 306 L N 0.635 121.857 121.223 -0.001 0.000 2.334 306 L HA 0.615 4.954 4.340 -0.002 0.000 0.270 306 L C -1.512 175.350 176.870 -0.014 0.000 1.018 306 L CA -2.534 52.313 54.840 0.012 0.000 0.811 306 L CB 1.720 43.822 42.059 0.072 0.000 1.271 306 L HN -0.056 nan 8.230 nan 0.000 0.443 307 P HA 0.126 nan 4.420 nan 0.000 0.274 307 P C -0.882 176.393 177.300 -0.041 0.000 1.237 307 P CA -0.513 62.563 63.100 -0.040 0.000 0.793 307 P CB 0.663 32.334 31.700 -0.049 0.000 0.977 308 M N 0.412 119.975 119.600 -0.062 0.000 2.228 308 M HA 0.274 4.753 4.480 -0.002 0.000 0.326 308 M C 0.168 176.400 176.300 -0.115 0.000 1.122 308 M CA -0.121 55.132 55.300 -0.079 0.000 1.161 308 M CB -0.069 32.472 32.600 -0.098 0.000 1.437 308 M HN 0.089 nan 8.290 nan 0.000 0.465 309 N N 1.397 120.011 118.700 -0.144 0.000 2.415 309 N HA 0.070 4.809 4.740 -0.002 0.000 0.248 309 N C 0.942 176.290 175.510 -0.270 0.000 1.271 309 N CA 0.572 53.513 53.050 -0.182 0.000 0.913 309 N CB 1.088 39.466 38.487 -0.182 0.000 1.129 309 N HN 0.827 nan 8.380 nan 0.000 0.444 310 T N -2.610 111.795 114.554 -0.247 0.000 3.054 310 T HA 0.136 4.485 4.350 -0.002 0.000 0.259 310 T C 1.067 175.503 174.700 -0.441 0.000 1.092 310 T CA 0.134 62.066 62.100 -0.280 0.000 1.121 310 T CB -0.098 68.681 68.868 -0.149 0.000 0.912 310 T HN 0.439 nan 8.240 nan 0.000 0.489 311 G N -0.126 108.419 108.800 -0.425 0.000 2.532 311 G HA2 0.542 4.501 3.960 -0.002 0.000 0.291 311 G HA3 0.542 4.501 3.960 -0.002 0.000 0.291 311 G C -1.374 173.062 174.900 -0.774 0.000 1.349 311 G CA -1.312 43.520 45.100 -0.447 0.000 1.038 311 G HN 0.451 nan 8.290 nan 0.000 0.518 312 W N -2.150 119.133 121.300 -0.029 0.000 2.962 312 W HA 0.600 5.260 4.660 0.001 0.000 0.341 312 W C -0.870 175.626 176.519 -0.038 0.000 1.155 312 W CA -0.786 56.541 57.345 -0.030 0.000 1.165 312 W CB 2.172 31.622 29.460 -0.016 0.000 1.435 312 W HN 0.287 nan 8.180 nan 0.000 0.546 313 V N 1.421 121.466 119.914 0.218 0.000 2.656 313 V HA 0.412 4.531 4.120 -0.002 0.000 0.307 313 V C -0.665 175.513 176.094 0.141 0.000 1.051 313 V CA -1.201 61.164 62.300 0.108 0.000 0.893 313 V CB 1.868 33.697 31.823 0.009 0.000 0.999 313 V HN 0.524 nan 8.190 nan 0.000 0.426 314 E N 4.161 124.426 120.200 0.109 0.000 2.176 314 E HA 0.589 4.938 4.350 -0.002 0.000 0.267 314 E C -1.414 175.262 176.600 0.127 0.000 0.893 314 E CA -0.579 55.888 56.400 0.112 0.000 0.761 314 E CB 2.430 32.181 29.700 0.084 0.000 1.133 314 E HN 0.466 nan 8.360 nan 0.000 0.409 315 L N 3.108 124.429 121.223 0.163 0.000 2.322 315 L HA 0.548 4.887 4.340 -0.002 0.000 0.279 315 L C -0.299 176.796 176.870 0.376 0.000 1.036 315 L CA -1.016 53.969 54.840 0.242 0.000 0.807 315 L CB 1.455 43.621 42.059 0.178 0.000 1.226 315 L HN 0.325 nan 8.230 nan 0.000 0.433 316 V N -0.262 119.872 119.914 0.365 0.000 2.823 316 V HA 0.521 4.640 4.120 -0.002 0.000 0.312 316 V C 0.564 176.658 176.094 -0.001 0.000 1.072 316 V CA -1.045 61.392 62.300 0.227 0.000 0.937 316 V CB 2.019 33.896 31.823 0.089 0.000 1.013 316 V HN 0.660 nan 8.190 nan 0.000 0.430 317 R N 1.225 121.488 120.500 -0.394 0.000 2.400 317 R HA 0.061 4.400 4.340 -0.002 0.000 0.207 317 R C 0.018 176.106 176.300 -0.353 0.000 1.192 317 R CA 0.287 55.954 56.100 -0.723 0.000 1.181 317 R CB -1.103 28.787 30.300 -0.683 0.000 0.947 317 R HN 0.937 nan 8.270 nan 0.000 0.479 318 D N 2.163 122.456 120.400 -0.179 0.000 2.338 318 D HA -0.041 4.598 4.640 -0.002 0.000 0.255 318 D C -0.136 176.108 176.300 -0.093 0.000 1.237 318 D CA -0.254 53.684 54.000 -0.104 0.000 0.883 318 D CB 0.565 41.341 40.800 -0.040 0.000 1.087 318 D HN 0.240 nan 8.370 nan 0.000 0.485 319 E N 3.066 123.205 120.200 -0.103 0.000 2.029 319 E HA 0.127 4.476 4.350 -0.002 0.000 0.276 319 E C -0.386 176.191 176.600 -0.038 0.000 1.163 319 E CA -0.343 56.010 56.400 -0.078 0.000 0.909 319 E CB 0.480 30.127 29.700 -0.088 0.000 1.046 319 E HN 0.457 nan 8.360 nan 0.000 0.406 320 Q N 2.535 122.325 119.800 -0.015 0.000 2.306 320 Q HA 0.281 4.620 4.340 -0.002 0.000 0.269 320 Q C -0.445 175.557 176.000 0.003 0.000 1.053 320 Q CA -0.933 54.871 55.803 0.001 0.000 0.879 320 Q CB 2.029 30.778 28.738 0.018 0.000 1.344 320 Q HN 0.558 nan 8.270 nan 0.000 0.464 321 Q N 0.830 120.634 119.800 0.006 0.000 2.245 321 Q HA 0.389 4.728 4.340 -0.002 0.000 0.256 321 Q C -0.647 175.359 176.000 0.010 0.000 0.942 321 Q CA -0.739 55.065 55.803 0.003 0.000 0.896 321 Q CB 1.419 30.157 28.738 -0.000 0.000 1.272 321 Q HN 0.397 nan 8.270 nan 0.000 0.442 322 I N 3.615 124.184 120.570 -0.002 0.000 2.474 322 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 322 I C -2.035 174.080 176.117 -0.005 0.000 1.048 322 I CA -2.634 58.664 61.300 -0.004 0.000 1.383 322 I CB 0.077 38.059 38.000 -0.031 0.000 1.412 322 I HN 0.310 nan 8.210 nan 0.000 0.531 323 P HA 0.079 nan 4.420 nan 0.000 0.268 323 P C 1.015 178.311 177.300 -0.006 0.000 1.208 323 P CA -0.041 63.068 63.100 0.015 0.000 0.777 323 P CB 0.607 32.333 31.700 0.042 0.000 0.875 324 G N 1.395 110.192 108.800 -0.004 0.000 2.421 324 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.217 324 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.217 324 G C 0.303 175.190 174.900 -0.022 0.000 1.143 324 G CA 0.480 45.569 45.100 -0.018 0.000 0.784 324 G HN 0.793 nan 8.290 nan 0.000 0.541 325 N N -2.394 116.307 118.700 0.002 0.000 2.927 325 N HA 0.551 5.290 4.740 -0.002 0.000 0.248 325 N C -1.755 173.781 175.510 0.044 0.000 1.443 325 N CA -0.993 52.063 53.050 0.011 0.000 0.870 325 N CB 1.391 39.878 38.487 0.000 0.000 1.444 325 N HN -0.071 nan 8.380 nan 0.000 0.519 326 I N 0.712 121.316 120.570 0.058 0.000 2.468 326 I HA 0.472 4.641 4.170 -0.002 0.000 0.285 326 I C -0.152 176.001 176.117 0.060 0.000 1.039 326 I CA -0.881 60.477 61.300 0.097 0.000 1.074 326 I CB 1.821 39.911 38.000 0.150 0.000 1.228 326 I HN 0.810 nan 8.210 nan 0.000 0.436 327 A N 7.534 130.393 122.820 0.066 0.000 2.477 327 A HA 0.626 4.945 4.320 -0.002 0.000 0.246 327 A C -0.331 177.273 177.584 0.033 0.000 1.078 327 A CA 0.283 52.343 52.037 0.039 0.000 0.770 327 A CB 0.326 19.352 19.000 0.043 0.000 1.011 327 A HN 0.711 nan 8.150 nan 0.000 0.494 328 L N 1.093 122.321 121.223 0.008 0.000 2.267 328 L HA 0.579 4.918 4.340 -0.002 0.000 0.264 328 L C 1.761 178.637 176.870 0.011 0.000 1.021 328 L CA -0.398 54.443 54.840 0.003 0.000 0.861 328 L CB 1.296 43.342 42.059 -0.022 0.000 1.443 328 L HN 0.772 nan 8.230 nan 0.000 0.475 329 A N -0.313 122.515 122.820 0.013 0.000 1.845 329 A HA -0.144 4.175 4.320 -0.002 0.000 0.215 329 A C 1.382 178.979 177.584 0.022 0.000 1.195 329 A CA 2.045 54.093 52.037 0.019 0.000 0.616 329 A CB -0.416 18.596 19.000 0.020 0.000 0.832 329 A HN 0.825 nan 8.150 nan 0.000 0.443 330 D N -1.808 118.607 120.400 0.025 0.000 2.388 330 D HA 0.187 4.826 4.640 -0.002 0.000 0.208 330 D C 0.406 176.732 176.300 0.043 0.000 1.035 330 D CA 0.548 54.573 54.000 0.042 0.000 0.875 330 D CB 0.336 41.169 40.800 0.056 0.000 0.984 330 D HN 0.440 nan 8.370 nan 0.000 0.508 331 D N -1.089 119.307 120.400 -0.007 0.000 3.224 331 D HA 0.436 5.075 4.640 -0.002 0.000 0.268 331 D C -1.002 175.240 176.300 -0.097 0.000 1.310 331 D CA -0.325 53.614 54.000 -0.102 0.000 1.035 331 D CB 1.019 41.685 40.800 -0.223 0.000 1.293 331 D HN -0.061 nan 8.370 nan 0.000 0.630 332 S N -0.767 114.847 115.700 -0.142 0.000 2.625 332 S HA 0.677 5.146 4.470 -0.002 0.000 0.271 332 S C -1.469 173.082 174.600 -0.081 0.000 1.161 332 S CA -0.909 57.241 58.200 -0.083 0.000 0.820 332 S CB 0.772 63.936 63.200 -0.060 0.000 1.137 332 S HN 0.363 nan 8.310 nan 0.000 0.470 333 L N 1.432 122.620 121.223 -0.057 0.000 2.329 333 L HA 0.664 5.003 4.340 -0.002 0.000 0.279 333 L C -1.038 175.846 176.870 0.023 0.000 1.014 333 L CA -1.114 53.695 54.840 -0.051 0.000 0.814 333 L CB 2.000 43.940 42.059 -0.199 0.000 1.257 333 L HN 0.575 nan 8.230 nan 0.000 0.424 334 V N 4.534 124.459 119.914 0.018 0.000 2.333 334 V HA 0.301 4.420 4.120 -0.002 0.000 0.274 334 V C -1.864 174.241 176.094 0.019 0.000 1.028 334 V CA -1.492 60.752 62.300 -0.095 0.000 0.851 334 V CB 1.082 32.620 31.823 -0.475 0.000 1.000 334 V HN 0.592 nan 8.190 nan 0.000 0.456 335 P HA 0.127 nan 4.420 nan 0.000 0.274 335 P C -0.356 176.956 177.300 0.020 0.000 1.246 335 P CA -0.506 62.605 63.100 0.017 0.000 0.795 335 P CB 0.694 32.313 31.700 -0.135 0.000 1.006 336 F N 3.021 122.902 119.950 -0.114 0.000 2.608 336 F HA 0.041 4.567 4.527 -0.002 0.000 0.380 336 F C 1.274 177.055 175.800 -0.031 0.000 1.083 336 F CA 0.322 58.297 58.000 -0.041 0.000 1.266 336 F CB -0.485 38.486 39.000 -0.048 0.000 1.076 336 F HN 0.271 nan 8.300 nan 0.000 0.574 337 L N 3.927 124.866 121.223 -0.474 0.000 4.291 337 L HA -0.264 4.075 4.340 -0.002 0.000 0.413 337 L C 0.723 177.493 176.870 -0.167 0.000 1.162 337 L CA 0.105 54.723 54.840 -0.370 0.000 0.961 337 L CB -2.375 39.435 42.059 -0.413 0.000 2.095 337 L HN 0.888 nan 8.230 nan 0.000 0.838 338 A N 0.503 123.246 122.820 -0.129 0.000 2.598 338 A HA 0.328 4.647 4.320 -0.002 0.000 0.239 338 A C 1.700 179.242 177.584 -0.069 0.000 1.032 338 A CA 1.399 53.382 52.037 -0.090 0.000 0.760 338 A CB -0.026 18.909 19.000 -0.109 0.000 0.946 338 A HN 1.597 nan 8.150 nan 0.000 0.512 339 G N 1.674 110.446 108.800 -0.046 0.000 2.189 339 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.267 339 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.267 339 G C 0.090 174.971 174.900 -0.031 0.000 0.975 339 G CA 0.809 45.890 45.100 -0.031 0.000 0.644 339 G HN 0.933 nan 8.290 nan 0.000 0.537 340 E N 0.348 120.522 120.200 -0.043 0.000 2.283 340 E HA 0.500 4.849 4.350 -0.002 0.000 0.267 340 E C -0.205 176.378 176.600 -0.028 0.000 1.045 340 E CA -0.303 56.075 56.400 -0.038 0.000 0.884 340 E CB 0.854 30.522 29.700 -0.052 0.000 1.106 340 E HN 0.098 nan 8.360 nan 0.000 0.408 341 T N 1.527 116.068 114.554 -0.022 0.000 2.771 341 T HA 0.295 4.644 4.350 -0.002 0.000 0.291 341 T C -0.172 174.517 174.700 -0.018 0.000 0.954 341 T CA -0.651 61.437 62.100 -0.020 0.000 1.045 341 T CB 0.516 69.371 68.868 -0.023 0.000 0.917 341 T HN 0.306 nan 8.240 nan 0.000 0.484 342 V N 2.459 122.367 119.914 -0.009 0.000 2.667 342 V HA 0.564 4.683 4.120 -0.002 0.000 0.308 342 V C 1.019 177.106 176.094 -0.011 0.000 1.048 342 V CA -1.056 61.250 62.300 0.009 0.000 0.928 342 V CB 1.746 33.596 31.823 0.044 0.000 1.004 342 V HN 0.741 nan 8.190 nan 0.000 0.444 343 R N 1.544 122.036 120.500 -0.013 0.000 2.075 343 R HA 0.113 4.452 4.340 -0.002 0.000 0.232 343 R C -0.344 175.779 176.300 -0.294 0.000 1.126 343 R CA 1.603 57.607 56.100 -0.161 0.000 0.963 343 R CB 0.078 30.295 30.300 -0.137 0.000 0.858 343 R HN 0.746 nan 8.270 nan 0.000 0.435 344 W N 0.274 121.569 121.300 -0.009 0.000 2.632 344 W HA 0.393 5.052 4.660 -0.003 0.000 0.328 344 W C -0.398 176.131 176.519 0.018 0.000 1.044 344 W CA -0.589 56.753 57.345 -0.005 0.000 1.225 344 W CB 1.731 31.177 29.460 -0.023 0.000 1.396 344 W HN -0.121 nan 8.180 nan 0.000 0.499 345 S N 0.286 116.146 115.700 0.266 0.000 2.569 345 S HA 0.721 5.191 4.470 -0.002 0.000 0.280 345 S C -1.110 173.593 174.600 0.170 0.000 1.111 345 S CA -1.031 57.274 58.200 0.176 0.000 0.887 345 S CB 1.260 64.520 63.200 0.100 0.000 1.095 345 S HN 0.203 nan 8.310 nan 0.000 0.476 346 V N 2.284 122.273 119.914 0.127 0.000 2.637 346 V HA 0.362 4.481 4.120 -0.002 0.000 0.296 346 V C 0.573 176.711 176.094 0.074 0.000 1.046 346 V CA -0.078 62.280 62.300 0.096 0.000 1.066 346 V CB 0.960 32.816 31.823 0.054 0.000 0.968 346 V HN 0.975 nan 8.190 nan 0.000 0.483 347 K N 0.000 120.442 120.400 0.071 0.000 2.780 347 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 347 K CA 0.000 56.319 56.287 0.053 0.000 0.838 347 K CB 0.000 32.536 32.500 0.059 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543