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 1fzw_1_E DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.006 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 2 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 3 R N 3.503 124.022 120.500 0.031 0.000 2.312 3 R HA 0.446 4.785 4.340 -0.002 0.000 0.311 3 R C -0.605 175.714 176.300 0.031 0.000 1.004 3 R CA -0.612 55.519 56.100 0.051 0.000 0.902 3 R CB 0.847 31.213 30.300 0.110 0.000 1.073 3 R HN 0.547 nan 8.270 nan 0.000 0.457 4 K N 1.612 122.023 120.400 0.018 0.000 2.123 4 K HA 0.458 4.778 4.320 -0.002 0.000 0.248 4 K C -0.195 176.493 176.600 0.147 0.000 0.969 4 K CA -0.911 55.398 56.287 0.036 0.000 0.882 4 K CB 2.031 34.419 32.500 -0.187 0.000 1.080 4 K HN 0.715 nan 8.250 nan 0.000 0.441 5 G N 1.050 109.986 108.800 0.227 0.000 2.453 5 G HA2 0.702 4.661 3.960 -0.002 0.000 0.323 5 G HA3 0.702 4.661 3.960 -0.002 0.000 0.323 5 G C -0.842 174.138 174.900 0.133 0.000 1.198 5 G CA -0.701 44.484 45.100 0.142 0.000 0.959 5 G HN 0.448 nan 8.290 nan 0.000 0.482 6 I N 0.813 121.402 120.570 0.032 0.000 2.533 6 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 6 I C -0.689 175.385 176.117 -0.072 0.000 1.056 6 I CA -0.657 60.600 61.300 -0.072 0.000 1.057 6 I CB 2.486 40.436 38.000 -0.084 0.000 1.240 6 I HN 0.192 nan 8.210 nan 0.000 0.423 7 I N 6.269 126.767 120.570 -0.120 0.000 2.354 7 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 7 I C -0.878 175.170 176.117 -0.115 0.000 0.989 7 I CA -0.810 60.435 61.300 -0.091 0.000 1.188 7 I CB 1.898 39.830 38.000 -0.115 0.000 1.342 7 I HN 0.266 nan 8.210 nan 0.000 0.457 8 L N 7.454 128.644 121.223 -0.056 0.000 2.283 8 L HA 0.590 4.929 4.340 -0.002 0.000 0.281 8 L C 0.180 177.041 176.870 -0.016 0.000 1.033 8 L CA -0.250 54.562 54.840 -0.047 0.000 0.848 8 L CB 0.649 42.698 42.059 -0.016 0.000 1.226 8 L HN 0.693 nan 8.230 nan 0.000 0.429 9 A N 3.671 126.467 122.820 -0.040 0.000 2.956 9 A HA 0.709 5.028 4.320 -0.002 0.000 0.294 9 A C 0.650 178.321 177.584 0.144 0.000 0.993 9 A CA 0.174 52.221 52.037 0.017 0.000 1.032 9 A CB -0.171 18.721 19.000 -0.179 0.000 1.129 9 A HN 0.763 nan 8.150 nan 0.000 0.505 10 G N -0.031 108.839 108.800 0.116 0.000 2.754 10 G HA2 0.620 4.579 3.960 -0.002 0.000 0.210 10 G HA3 0.620 4.579 3.960 -0.002 0.000 0.210 10 G C 0.824 175.789 174.900 0.108 0.000 2.092 10 G CA 0.182 45.366 45.100 0.140 0.000 0.766 10 G HN 1.892 nan 8.290 nan 0.000 0.745 11 G N -1.330 107.513 108.800 0.071 0.000 2.663 11 G HA2 0.197 4.156 3.960 -0.002 0.000 0.686 11 G HA3 0.197 4.156 3.960 -0.002 0.000 0.686 11 G C 1.057 175.974 174.900 0.029 0.000 1.288 11 G CA 0.641 45.770 45.100 0.049 0.000 0.836 11 G HN 1.757 nan 8.290 nan 0.000 0.584 12 S N -0.051 115.653 115.700 0.006 0.000 2.422 12 S HA 0.098 4.567 4.470 -0.002 0.000 0.248 12 S C 2.938 177.506 174.600 -0.053 0.000 1.069 12 S CA 3.666 61.851 58.200 -0.025 0.000 1.214 12 S CB -0.689 62.486 63.200 -0.042 0.000 1.122 12 S HN 3.051 nan 8.310 nan 0.000 0.432 13 G N -0.002 108.756 108.800 -0.070 0.000 4.240 13 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.254 13 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.254 13 G C 1.751 176.435 174.900 -0.359 0.000 1.712 13 G CA 1.733 46.757 45.100 -0.127 0.000 1.374 13 G HN 1.660 nan 8.290 nan 0.000 0.631 14 T N 0.430 114.626 114.554 -0.596 0.000 2.691 14 T HA -0.497 3.852 4.350 -0.002 0.000 0.236 14 T C 2.086 176.592 174.700 -0.322 0.000 1.238 14 T CA 3.519 65.265 62.100 -0.591 0.000 1.098 14 T CB -0.948 67.766 68.868 -0.257 0.000 0.808 14 T HN 1.105 nan 8.240 nan 0.000 0.485 15 R N 0.963 121.355 120.500 -0.181 0.000 2.136 15 R HA -0.085 4.254 4.340 -0.002 0.000 0.242 15 R C 2.425 178.674 176.300 -0.085 0.000 1.131 15 R CA 2.172 58.203 56.100 -0.115 0.000 0.937 15 R CB -0.521 29.710 30.300 -0.114 0.000 0.863 15 R HN 0.553 nan 8.270 nan 0.000 0.435 16 L N 1.177 122.378 121.223 -0.037 0.000 2.627 16 L HA 0.050 4.389 4.340 -0.002 0.000 0.233 16 L C 0.311 177.381 176.870 0.334 0.000 1.144 16 L CA 0.353 55.249 54.840 0.093 0.000 0.892 16 L CB -0.722 41.398 42.059 0.101 0.000 1.039 16 L HN 0.345 nan 8.230 nan 0.000 0.442 17 H N 0.930 120.050 119.070 0.083 0.000 2.551 17 H HA 0.101 4.656 4.556 -0.001 0.000 0.358 17 H C -1.079 174.306 175.328 0.095 0.000 1.151 17 H CA -1.663 54.430 56.048 0.075 0.000 1.374 17 H CB 1.155 30.940 29.762 0.039 0.000 1.473 17 H HN -0.014 nan 8.280 nan 0.000 0.574 18 P HA 0.046 nan 4.420 nan 0.000 0.249 18 P C 1.056 178.345 177.300 -0.019 0.000 1.229 18 P CA 0.367 63.474 63.100 0.011 0.000 0.788 18 P CB 0.108 31.799 31.700 -0.015 0.000 1.072 19 A N 1.262 124.112 122.820 0.050 0.000 1.948 19 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 19 A C 1.915 179.518 177.584 0.031 0.000 1.177 19 A CA 2.415 54.465 52.037 0.020 0.000 0.636 19 A CB -1.618 17.411 19.000 0.049 0.000 0.815 19 A HN 0.401 nan 8.150 nan 0.000 0.449 20 T N -2.867 111.731 114.554 0.074 0.000 3.214 20 T HA 0.464 4.813 4.350 -0.002 0.000 0.264 20 T C 1.277 175.908 174.700 -0.114 0.000 1.012 20 T CA -0.081 62.052 62.100 0.055 0.000 0.901 20 T CB -0.053 68.923 68.868 0.179 0.000 1.070 20 T HN 0.261 nan 8.240 nan 0.000 0.561 21 L N 0.513 121.565 121.223 -0.284 0.000 2.012 21 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 21 L C 2.944 179.708 176.870 -0.177 0.000 1.073 21 L CA 1.841 56.444 54.840 -0.394 0.000 0.748 21 L CB -0.491 41.377 42.059 -0.317 0.000 0.891 21 L HN 0.507 nan 8.230 nan 0.000 0.431 22 A N -0.638 122.116 122.820 -0.110 0.000 2.132 22 A HA 0.256 4.575 4.320 -0.002 0.000 0.213 22 A C 0.676 178.225 177.584 -0.058 0.000 1.154 22 A CA 0.303 52.295 52.037 -0.074 0.000 0.753 22 A CB -0.070 18.892 19.000 -0.063 0.000 0.826 22 A HN 0.413 nan 8.150 nan 0.000 0.469 23 I N -2.586 117.958 120.570 -0.044 0.000 2.685 23 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 23 I C 0.009 176.127 176.117 0.001 0.000 1.292 23 I CA -0.671 60.608 61.300 -0.035 0.000 1.050 23 I CB 1.636 39.611 38.000 -0.042 0.000 1.301 23 I HN -0.062 nan 8.210 nan 0.000 0.425 24 S N 4.323 120.022 115.700 -0.003 0.000 2.571 24 S HA -0.053 4.416 4.470 -0.002 0.000 0.298 24 S C 1.372 176.010 174.600 0.064 0.000 1.280 24 S CA 0.587 58.810 58.200 0.038 0.000 1.052 24 S CB 0.657 63.859 63.200 0.003 0.000 0.799 24 S HN 0.946 nan 8.310 nan 0.000 0.501 25 K N 2.711 123.172 120.400 0.102 0.000 2.103 25 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 25 K C 1.652 178.334 176.600 0.137 0.000 1.048 25 K CA 2.035 58.387 56.287 0.108 0.000 0.930 25 K CB -0.252 32.307 32.500 0.099 0.000 0.716 25 K HN 0.740 nan 8.250 nan 0.000 0.444 26 Q N 0.322 120.248 119.800 0.210 0.000 2.435 26 Q HA 0.075 4.414 4.340 -0.002 0.000 0.207 26 Q C 1.482 177.683 176.000 0.334 0.000 0.956 26 Q CA 0.592 56.577 55.803 0.303 0.000 0.917 26 Q CB 0.238 29.216 28.738 0.400 0.000 0.997 26 Q HN 0.344 nan 8.270 nan 0.000 0.497 27 L N -0.603 120.732 121.223 0.187 0.000 2.567 27 L HA 0.164 4.503 4.340 -0.002 0.000 0.225 27 L C 0.134 177.039 176.870 0.059 0.000 1.119 27 L CA -0.112 54.781 54.840 0.089 0.000 0.871 27 L CB 0.060 42.061 42.059 -0.098 0.000 1.036 27 L HN 0.118 nan 8.230 nan 0.000 0.459 28 L N 1.387 122.654 121.223 0.073 0.000 2.436 28 L HA 0.255 4.594 4.340 -0.002 0.000 0.265 28 L C -2.024 174.881 176.870 0.058 0.000 1.168 28 L CA -1.819 53.050 54.840 0.048 0.000 0.815 28 L CB 0.254 42.346 42.059 0.055 0.000 1.109 28 L HN -0.191 nan 8.230 nan 0.000 0.462 29 P HA 0.123 nan 4.420 nan 0.000 0.278 29 P C -0.953 176.398 177.300 0.086 0.000 1.238 29 P CA -0.298 62.830 63.100 0.047 0.000 0.794 29 P CB 1.365 33.063 31.700 -0.003 0.000 0.955 30 V N 5.367 125.374 119.914 0.154 0.000 2.311 30 V HA 0.107 4.226 4.120 -0.002 0.000 0.275 30 V C 0.843 177.089 176.094 0.253 0.000 1.022 30 V CA 0.058 62.431 62.300 0.121 0.000 0.830 30 V CB -0.583 31.197 31.823 -0.072 0.000 1.012 30 V HN 0.700 nan 8.190 nan 0.000 0.452 31 Y N 4.755 125.089 120.300 0.057 0.000 2.740 31 Y HA -0.441 4.109 4.550 -0.001 0.000 0.477 31 Y C 1.384 177.325 175.900 0.068 0.000 1.087 31 Y CA 2.610 60.747 58.100 0.061 0.000 2.923 31 Y CB -0.913 37.590 38.460 0.072 0.000 1.083 31 Y HN 0.783 nan 8.280 nan 0.000 0.601 32 D N 0.869 121.222 120.400 -0.079 0.000 2.503 32 D HA 0.229 4.868 4.640 -0.002 0.000 0.218 32 D C -0.174 176.092 176.300 -0.057 0.000 1.183 32 D CA 0.486 54.347 54.000 -0.230 0.000 0.827 32 D CB 0.112 40.720 40.800 -0.320 0.000 1.034 32 D HN 0.700 nan 8.370 nan 0.000 0.510 33 K N -1.039 119.365 120.400 0.006 0.000 2.575 33 K HA 0.557 4.876 4.320 -0.002 0.000 0.279 33 K C -3.436 173.080 176.600 -0.141 0.000 0.969 33 K CA -1.933 54.254 56.287 -0.166 0.000 0.868 33 K CB 1.658 34.080 32.500 -0.130 0.000 1.457 33 K HN -0.354 nan 8.250 nan 0.000 0.426 34 P HA -0.040 nan 4.420 nan 0.000 0.266 34 P C 0.450 177.825 177.300 0.125 0.000 1.195 34 P CA -0.333 62.675 63.100 -0.153 0.000 0.768 34 P CB 0.382 31.930 31.700 -0.254 0.000 0.838 35 M N 4.081 123.827 119.600 0.243 0.000 2.144 35 M HA -0.147 4.332 4.480 -0.002 0.000 0.260 35 M C 1.589 178.146 176.300 0.430 0.000 1.067 35 M CA 1.735 57.247 55.300 0.354 0.000 1.095 35 M CB -1.099 31.631 32.600 0.217 0.000 1.365 35 M HN 0.370 nan 8.290 nan 0.000 0.406 36 I N -0.790 120.007 120.570 0.379 0.000 2.756 36 I HA -0.288 3.881 4.170 -0.002 0.000 0.262 36 I C 1.200 177.566 176.117 0.415 0.000 1.225 36 I CA 0.853 62.363 61.300 0.351 0.000 1.472 36 I CB -0.181 37.995 38.000 0.293 0.000 1.094 36 I HN 0.260 nan 8.210 nan 0.000 0.454 37 Y N -0.141 120.274 120.300 0.190 0.000 2.352 37 Y HA -0.218 4.331 4.550 -0.002 0.000 0.292 37 Y C 2.031 177.931 175.900 0.000 0.000 1.136 37 Y CA 0.990 59.129 58.100 0.065 0.000 1.227 37 Y CB -0.973 37.429 38.460 -0.098 0.000 0.991 37 Y HN 0.241 nan 8.280 nan 0.000 0.545 38 Y N 0.093 120.568 120.300 0.291 0.000 2.176 38 Y HA -0.071 4.478 4.550 -0.001 0.000 0.291 38 Y C -0.013 176.011 175.900 0.206 0.000 1.122 38 Y CA 1.020 59.252 58.100 0.219 0.000 1.128 38 Y CB -1.945 36.616 38.460 0.168 0.000 1.005 38 Y HN 0.011 nan 8.280 nan 0.000 0.509 39 P HA -0.173 nan 4.420 nan 0.000 0.218 39 P C 1.792 179.219 177.300 0.211 0.000 1.149 39 P CA 1.216 64.481 63.100 0.274 0.000 0.817 39 P CB 0.035 31.864 31.700 0.215 0.000 0.785 40 L N 0.642 121.975 121.223 0.184 0.000 1.989 40 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 40 L C 2.436 179.393 176.870 0.145 0.000 1.071 40 L CA 2.122 57.050 54.840 0.146 0.000 0.749 40 L CB -1.592 40.553 42.059 0.144 0.000 0.890 40 L HN -0.140 nan 8.230 nan 0.000 0.431 41 S N -0.911 114.865 115.700 0.126 0.000 2.374 41 S HA -0.220 4.249 4.470 -0.002 0.000 0.227 41 S C 1.789 176.502 174.600 0.188 0.000 1.037 41 S CA 1.787 60.054 58.200 0.112 0.000 1.024 41 S CB -0.659 62.590 63.200 0.082 0.000 0.861 41 S HN 0.653 nan 8.310 nan 0.000 0.456 42 T N 3.064 117.773 114.554 0.258 0.000 2.674 42 T HA -0.022 4.328 4.350 -0.002 0.000 0.265 42 T C 1.780 176.601 174.700 0.201 0.000 1.039 42 T CA 1.130 63.429 62.100 0.333 0.000 1.150 42 T CB -0.569 68.538 68.868 0.399 0.000 0.864 42 T HN 0.255 nan 8.240 nan 0.000 0.427 43 L N 0.326 121.646 121.223 0.162 0.000 2.021 43 L HA -0.217 4.122 4.340 -0.002 0.000 0.215 43 L C 2.754 179.743 176.870 0.198 0.000 1.074 43 L CA 1.718 56.639 54.840 0.136 0.000 0.760 43 L CB -0.657 41.466 42.059 0.107 0.000 0.889 43 L HN 0.347 nan 8.230 nan 0.000 0.433 44 M N -0.697 119.041 119.600 0.230 0.000 2.108 44 M HA -0.237 4.242 4.480 -0.002 0.000 0.261 44 M C 2.261 178.674 176.300 0.188 0.000 1.066 44 M CA 1.732 57.222 55.300 0.316 0.000 1.107 44 M CB -0.414 32.323 32.600 0.229 0.000 1.356 44 M HN 0.230 nan 8.290 nan 0.000 0.406 45 L N -0.293 121.003 121.223 0.122 0.000 2.201 45 L HA -0.099 4.241 4.340 -0.002 0.000 0.212 45 L C 2.601 179.505 176.870 0.057 0.000 1.105 45 L CA 0.657 55.540 54.840 0.071 0.000 0.775 45 L CB -0.709 41.439 42.059 0.148 0.000 0.913 45 L HN 0.286 nan 8.230 nan 0.000 0.440 46 A N -0.320 122.553 122.820 0.088 0.000 2.206 46 A HA 0.212 4.531 4.320 -0.002 0.000 0.211 46 A C 1.757 179.447 177.584 0.177 0.000 1.158 46 A CA 0.815 52.920 52.037 0.114 0.000 0.761 46 A CB -0.503 18.631 19.000 0.223 0.000 0.801 46 A HN 0.516 nan 8.150 nan 0.000 0.473 47 G N -1.045 107.905 108.800 0.251 0.000 2.137 47 G HA2 -0.206 3.754 3.960 -0.002 0.000 0.237 47 G HA3 -0.206 3.754 3.960 -0.002 0.000 0.237 47 G C -0.013 175.091 174.900 0.340 0.000 1.002 47 G CA 0.222 45.547 45.100 0.376 0.000 0.702 47 G HN 0.478 nan 8.290 nan 0.000 0.515 48 I N -0.081 120.659 120.570 0.284 0.000 2.315 48 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 48 I C 1.447 177.586 176.117 0.036 0.000 1.006 48 I CA -0.754 60.623 61.300 0.129 0.000 1.265 48 I CB 1.328 39.402 38.000 0.123 0.000 1.387 48 I HN 0.071 nan 8.210 nan 0.000 0.475 49 R N 3.181 123.579 120.500 -0.170 0.000 2.250 49 R HA 0.110 4.449 4.340 -0.002 0.000 0.194 49 R C 0.321 176.551 176.300 -0.118 0.000 0.927 49 R CA 0.042 55.949 56.100 -0.322 0.000 1.052 49 R CB 0.499 30.416 30.300 -0.638 0.000 1.055 49 R HN 0.558 nan 8.270 nan 0.000 0.537 50 E N 1.861 122.041 120.200 -0.032 0.000 2.081 50 E HA 0.320 4.669 4.350 -0.002 0.000 0.276 50 E C -1.070 175.666 176.600 0.226 0.000 0.950 50 E CA -0.220 56.230 56.400 0.083 0.000 0.776 50 E CB 0.621 30.359 29.700 0.063 0.000 1.094 50 E HN 0.059 nan 8.360 nan 0.000 0.402 51 I N 4.648 125.290 120.570 0.121 0.000 2.582 51 I HA 0.280 4.450 4.170 -0.002 0.000 0.292 51 I C -1.175 174.720 176.117 -0.371 0.000 1.066 51 I CA -1.243 60.049 61.300 -0.013 0.000 1.053 51 I CB 1.889 39.864 38.000 -0.042 0.000 1.241 51 I HN 0.498 nan 8.210 nan 0.000 0.421 52 L N 7.463 128.289 121.223 -0.662 0.000 2.287 52 L HA 0.570 4.909 4.340 -0.002 0.000 0.287 52 L C -0.769 175.786 176.870 -0.525 0.000 1.022 52 L CA -0.057 54.243 54.840 -0.901 0.000 0.814 52 L CB 1.024 42.204 42.059 -1.465 0.000 1.217 52 L HN 0.387 nan 8.230 nan 0.000 0.420 53 I N 6.784 127.030 120.570 -0.540 0.000 2.297 53 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 53 I C -0.223 175.751 176.117 -0.239 0.000 1.033 53 I CA -0.209 60.853 61.300 -0.396 0.000 1.253 53 I CB 0.636 38.363 38.000 -0.455 0.000 1.396 53 I HN 0.510 nan 8.210 nan 0.000 0.476 54 I N 5.624 126.085 120.570 -0.181 0.000 2.353 54 I HA 0.349 4.518 4.170 -0.002 0.000 0.293 54 I C 0.411 176.521 176.117 -0.012 0.000 0.992 54 I CA 0.282 61.532 61.300 -0.083 0.000 1.268 54 I CB 1.652 39.590 38.000 -0.103 0.000 1.387 54 I HN 0.568 nan 8.210 nan 0.000 0.478 55 S N 2.853 118.603 115.700 0.085 0.000 2.843 55 S HA 0.496 4.965 4.470 -0.002 0.000 0.301 55 S C -0.421 174.257 174.600 0.131 0.000 1.206 55 S CA -0.482 57.816 58.200 0.163 0.000 0.875 55 S CB 1.465 64.899 63.200 0.389 0.000 1.248 55 S HN 0.720 nan 8.310 nan 0.000 0.555 56 T N 0.653 115.291 114.554 0.139 0.000 2.788 56 T HA 0.435 4.784 4.350 -0.002 0.000 0.287 56 T C -2.176 172.568 174.700 0.073 0.000 1.007 56 T CA -1.090 61.061 62.100 0.085 0.000 1.005 56 T CB 0.303 69.216 68.868 0.074 0.000 1.012 56 T HN 0.322 nan 8.240 nan 0.000 0.530 57 P HA -0.132 nan 4.420 nan 0.000 0.218 57 P C 1.850 179.163 177.300 0.023 0.000 1.149 57 P CA 0.969 64.090 63.100 0.035 0.000 0.817 57 P CB -0.018 31.697 31.700 0.024 0.000 0.785 58 Q N -0.832 118.978 119.800 0.018 0.000 2.269 58 Q HA -0.079 4.261 4.340 -0.002 0.000 0.201 58 Q C 0.867 176.854 176.000 -0.022 0.000 0.946 58 Q CA 1.379 57.180 55.803 -0.003 0.000 0.877 58 Q CB -0.852 27.885 28.738 -0.002 0.000 0.963 58 Q HN 0.243 nan 8.270 nan 0.000 0.472 59 D N 1.032 121.432 120.400 0.000 0.000 2.327 59 D HA 0.016 4.655 4.640 -0.002 0.000 0.205 59 D C 1.496 177.805 176.300 0.014 0.000 0.989 59 D CA 1.011 54.977 54.000 -0.056 0.000 0.873 59 D CB 0.213 40.981 40.800 -0.052 0.000 0.955 59 D HN 0.252 nan 8.370 nan 0.000 0.515 60 T N 1.650 116.277 114.554 0.123 0.000 2.684 60 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 60 T C -0.818 173.907 174.700 0.042 0.000 1.036 60 T CA 1.057 63.276 62.100 0.198 0.000 1.148 60 T CB -1.208 67.762 68.868 0.170 0.000 0.863 60 T HN 0.146 nan 8.240 nan 0.000 0.436 61 P HA -0.079 nan 4.420 nan 0.000 0.217 61 P C 1.438 178.659 177.300 -0.132 0.000 1.148 61 P CA 1.268 64.305 63.100 -0.106 0.000 0.834 61 P CB -0.046 31.608 31.700 -0.077 0.000 0.783 62 R N -2.299 118.116 120.500 -0.141 0.000 2.119 62 R HA 0.047 4.386 4.340 -0.002 0.000 0.222 62 R C 2.246 178.450 176.300 -0.160 0.000 1.088 62 R CA 0.847 56.834 56.100 -0.188 0.000 0.984 62 R CB -0.625 29.511 30.300 -0.274 0.000 0.884 62 R HN 0.227 nan 8.270 nan 0.000 0.447 63 F N 0.913 120.862 119.950 -0.001 0.000 2.113 63 F HA -0.220 4.306 4.527 -0.002 0.000 0.297 63 F C 2.802 178.598 175.800 -0.007 0.000 1.103 63 F CA 1.236 59.288 58.000 0.086 0.000 1.248 63 F CB -0.193 38.937 39.000 0.217 0.000 0.999 63 F HN 0.068 nan 8.300 nan 0.000 0.475 64 Q N 0.454 120.135 119.800 -0.199 0.000 2.152 64 Q HA -0.321 4.018 4.340 -0.002 0.000 0.206 64 Q C 2.222 178.072 176.000 -0.249 0.000 0.985 64 Q CA 1.942 57.328 55.803 -0.695 0.000 0.863 64 Q CB -0.203 27.888 28.738 -1.079 0.000 0.904 64 Q HN 0.490 nan 8.270 nan 0.000 0.422 65 Q N -0.251 119.454 119.800 -0.157 0.000 2.050 65 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 65 Q C 2.083 178.054 176.000 -0.047 0.000 0.980 65 Q CA 1.543 57.289 55.803 -0.096 0.000 0.840 65 Q CB -0.146 28.540 28.738 -0.087 0.000 0.898 65 Q HN 0.443 nan 8.270 nan 0.000 0.424 66 L N -0.198 121.029 121.223 0.005 0.000 2.056 66 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 66 L C 1.652 178.551 176.870 0.048 0.000 1.078 66 L CA 1.753 56.631 54.840 0.063 0.000 0.749 66 L CB -0.068 42.088 42.059 0.161 0.000 0.901 66 L HN 0.310 nan 8.230 nan 0.000 0.433 67 L N -1.589 119.668 121.223 0.057 0.000 2.575 67 L HA 0.425 4.764 4.340 -0.002 0.000 0.228 67 L C 1.352 178.135 176.870 -0.144 0.000 1.075 67 L CA 0.149 54.952 54.840 -0.062 0.000 0.867 67 L CB -0.558 41.569 42.059 0.114 0.000 1.097 67 L HN 0.432 nan 8.230 nan 0.000 0.485 68 G N 2.014 110.791 108.800 -0.038 0.000 2.641 68 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.254 68 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.254 68 G C 0.294 175.232 174.900 0.064 0.000 1.315 68 G CA 0.316 45.392 45.100 -0.041 0.000 0.907 68 G HN 0.473 nan 8.290 nan 0.000 0.572 69 D N 0.107 120.519 120.400 0.021 0.000 2.363 69 D HA 0.316 4.955 4.640 -0.002 0.000 0.220 69 D C 1.932 178.230 176.300 -0.003 0.000 0.994 69 D CA 1.613 55.646 54.000 0.055 0.000 0.890 69 D CB -0.447 40.376 40.800 0.039 0.000 0.906 69 D HN 2.266 nan 8.370 nan 0.000 0.530 70 G N 0.077 108.828 108.800 -0.081 0.000 2.217 70 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.246 70 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.246 70 G C 1.302 176.180 174.900 -0.037 0.000 0.990 70 G CA 1.013 46.050 45.100 -0.105 0.000 0.627 70 G HN 0.680 nan 8.290 nan 0.000 0.522 71 S N 0.868 116.553 115.700 -0.025 0.000 2.383 71 S HA -0.179 4.290 4.470 -0.002 0.000 0.229 71 S C 1.915 176.546 174.600 0.050 0.000 1.030 71 S CA 1.725 59.937 58.200 0.020 0.000 1.002 71 S CB -0.392 62.814 63.200 0.010 0.000 0.829 71 S HN 0.440 nan 8.310 nan 0.000 0.467 72 N N 0.484 119.174 118.700 -0.017 0.000 2.334 72 N HA -0.078 4.661 4.740 -0.002 0.000 0.187 72 N C 0.134 175.814 175.510 0.283 0.000 1.016 72 N CA 1.135 54.207 53.050 0.036 0.000 0.879 72 N CB -0.327 38.079 38.487 -0.134 0.000 0.965 72 N HN 0.674 nan 8.380 nan 0.000 0.438 73 W N -0.702 120.650 121.300 0.086 0.000 2.653 73 W HA 0.476 5.136 4.660 0.000 0.000 0.391 73 W C 1.133 177.761 176.519 0.182 0.000 0.962 73 W CA -0.241 57.177 57.345 0.122 0.000 1.900 73 W CB -0.697 28.822 29.460 0.098 0.000 1.176 73 W HN 0.046 nan 8.180 nan 0.000 0.582 74 G N 0.941 109.939 108.800 0.330 0.000 2.148 74 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.254 74 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.254 74 G C 0.102 175.043 174.900 0.068 0.000 0.981 74 G CA 0.231 45.465 45.100 0.223 0.000 0.670 74 G HN 0.177 nan 8.290 nan 0.000 0.528 75 L N -0.250 121.040 121.223 0.112 0.000 2.365 75 L HA 0.672 5.011 4.340 -0.002 0.000 0.267 75 L C -0.228 176.639 176.870 -0.005 0.000 1.033 75 L CA -0.879 53.978 54.840 0.029 0.000 0.802 75 L CB 1.392 43.538 42.059 0.144 0.000 1.267 75 L HN 0.091 nan 8.230 nan 0.000 0.457 76 D N 1.906 122.293 120.400 -0.022 0.000 2.408 76 D HA 0.345 4.984 4.640 -0.002 0.000 0.261 76 D C -0.962 175.333 176.300 -0.009 0.000 1.190 76 D CA -0.256 53.741 54.000 -0.005 0.000 0.910 76 D CB 0.489 41.290 40.800 0.002 0.000 1.097 76 D HN 0.240 nan 8.370 nan 0.000 0.522 77 L N 2.647 123.847 121.223 -0.038 0.000 2.292 77 L HA 0.430 4.769 4.340 -0.002 0.000 0.284 77 L C 0.616 177.365 176.870 -0.201 0.000 1.065 77 L CA -0.481 54.270 54.840 -0.147 0.000 0.806 77 L CB 1.398 43.376 42.059 -0.135 0.000 1.175 77 L HN 0.218 nan 8.230 nan 0.000 0.431 78 Q N 1.898 121.453 119.800 -0.409 0.000 2.445 78 Q HA 0.594 4.934 4.340 -0.002 0.000 0.281 78 Q C -1.747 173.826 176.000 -0.712 0.000 1.101 78 Q CA -0.760 54.838 55.803 -0.343 0.000 0.833 78 Q CB 2.796 31.407 28.738 -0.211 0.000 1.416 78 Q HN 0.336 nan 8.270 nan 0.000 0.451 79 Y N -0.641 119.591 120.300 -0.114 0.000 2.512 79 Y HA 0.792 5.342 4.550 -0.001 0.000 0.348 79 Y C -0.549 175.301 175.900 -0.083 0.000 0.990 79 Y CA -0.846 57.199 58.100 -0.092 0.000 1.033 79 Y CB 2.368 40.810 38.460 -0.030 0.000 1.259 79 Y HN 0.677 nan 8.280 nan 0.000 0.461 80 A N 1.219 124.071 122.820 0.054 0.000 2.587 80 A HA 0.869 5.188 4.320 -0.002 0.000 0.293 80 A C -1.806 175.804 177.584 0.043 0.000 1.087 80 A CA -0.742 51.307 52.037 0.021 0.000 0.692 80 A CB 1.153 20.124 19.000 -0.049 0.000 1.291 80 A HN 0.453 nan 8.150 nan 0.000 0.407 81 V N 0.567 120.504 119.914 0.038 0.000 2.850 81 V HA 0.627 4.746 4.120 -0.002 0.000 0.315 81 V C 0.018 176.128 176.094 0.026 0.000 1.064 81 V CA -0.519 61.807 62.300 0.044 0.000 0.979 81 V CB 1.699 33.548 31.823 0.042 0.000 1.039 81 V HN 0.917 nan 8.190 nan 0.000 0.452 82 Q N 3.123 122.942 119.800 0.032 0.000 2.401 82 Q HA 0.354 4.693 4.340 -0.002 0.000 0.260 82 Q C -2.152 173.863 176.000 0.025 0.000 1.034 82 Q CA -1.646 54.170 55.803 0.021 0.000 0.737 82 Q CB 2.183 30.932 28.738 0.018 0.000 1.227 82 Q HN 0.451 nan 8.270 nan 0.000 0.488 83 P HA -0.137 nan 4.420 nan 0.000 0.216 83 P C -0.193 177.118 177.300 0.019 0.000 1.154 83 P CA 0.978 64.090 63.100 0.019 0.000 0.865 83 P CB 0.319 32.028 31.700 0.016 0.000 0.789 84 S N -2.736 112.974 115.700 0.017 0.000 2.556 84 S HA 0.474 4.943 4.470 -0.002 0.000 0.271 84 S C -2.904 171.705 174.600 0.015 0.000 1.135 84 S CA -1.788 56.421 58.200 0.016 0.000 0.858 84 S CB 1.224 64.431 63.200 0.012 0.000 1.114 84 S HN -0.225 nan 8.310 nan 0.000 0.468 85 P HA 0.330 nan 4.420 nan 0.000 0.238 85 P C -0.763 176.544 177.300 0.012 0.000 1.794 85 P CA -0.187 62.922 63.100 0.015 0.000 1.088 85 P CB -0.192 31.517 31.700 0.015 0.000 1.923 86 D N 1.527 121.934 120.400 0.012 0.000 2.325 86 D HA 0.281 4.920 4.640 -0.002 0.000 0.225 86 D C 1.200 177.509 176.300 0.014 0.000 1.096 86 D CA 0.589 54.596 54.000 0.011 0.000 0.844 86 D CB 0.177 40.983 40.800 0.010 0.000 0.925 86 D HN 0.455 nan 8.370 nan 0.000 0.513 87 G N 0.043 108.853 108.800 0.016 0.000 2.453 87 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.665 87 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.665 87 G C 0.452 175.364 174.900 0.020 0.000 1.411 87 G CA -0.863 44.251 45.100 0.022 0.000 0.889 87 G HN 0.115 nan 8.290 nan 0.000 0.651 88 L N 0.739 121.980 121.223 0.029 0.000 2.191 88 L HA 0.020 4.359 4.340 -0.002 0.000 0.212 88 L C 3.059 179.927 176.870 -0.003 0.000 1.103 88 L CA 1.953 56.803 54.840 0.017 0.000 0.769 88 L CB -0.517 41.567 42.059 0.043 0.000 0.908 88 L HN 0.840 nan 8.230 nan 0.000 0.438 89 A N -0.521 122.324 122.820 0.042 0.000 2.168 89 A HA -0.174 4.145 4.320 -0.002 0.000 0.215 89 A C 2.289 179.936 177.584 0.105 0.000 1.152 89 A CA 0.828 52.942 52.037 0.127 0.000 0.716 89 A CB -0.413 18.661 19.000 0.123 0.000 0.794 89 A HN 0.485 nan 8.150 nan 0.000 0.465 90 Q N -0.171 119.644 119.800 0.024 0.000 2.197 90 Q HA -0.209 4.130 4.340 -0.002 0.000 0.207 90 Q C 2.078 178.049 176.000 -0.049 0.000 0.984 90 Q CA 1.469 57.276 55.803 0.006 0.000 0.869 90 Q CB -0.355 28.382 28.738 -0.002 0.000 0.906 90 Q HN 0.664 nan 8.270 nan 0.000 0.426 91 A N -0.124 122.597 122.820 -0.164 0.000 2.032 91 A HA -0.188 4.131 4.320 -0.002 0.000 0.221 91 A C 1.539 178.885 177.584 -0.397 0.000 1.165 91 A CA 1.302 53.153 52.037 -0.310 0.000 0.645 91 A CB -0.813 17.922 19.000 -0.442 0.000 0.807 91 A HN 0.515 nan 8.150 nan 0.000 0.453 92 F N -0.590 119.350 119.950 -0.017 0.000 2.558 92 F HA 0.086 4.612 4.527 -0.001 0.000 0.298 92 F C 1.942 177.741 175.800 -0.002 0.000 1.119 92 F CA 0.503 58.494 58.000 -0.015 0.000 1.451 92 F CB -0.131 38.826 39.000 -0.071 0.000 1.091 92 F HN 0.113 nan 8.300 nan 0.000 0.563 93 L N -0.505 120.779 121.223 0.102 0.000 2.084 93 L HA -0.095 4.244 4.340 -0.002 0.000 0.202 93 L C 2.311 179.208 176.870 0.045 0.000 1.074 93 L CA 1.006 55.888 54.840 0.070 0.000 0.757 93 L CB -0.612 41.477 42.059 0.048 0.000 0.918 93 L HN 0.073 nan 8.230 nan 0.000 0.444 94 I N 0.425 121.004 120.570 0.014 0.000 2.194 94 I HA -0.252 3.917 4.170 -0.002 0.000 0.246 94 I C 2.146 178.277 176.117 0.022 0.000 1.093 94 I CA 1.739 63.042 61.300 0.004 0.000 1.355 94 I CB -0.592 37.392 38.000 -0.027 0.000 1.046 94 I HN 0.295 nan 8.210 nan 0.000 0.413 95 G N -0.403 108.414 108.800 0.027 0.000 3.141 95 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.218 95 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.218 95 G C 1.261 176.267 174.900 0.177 0.000 1.170 95 G CA 0.074 45.239 45.100 0.107 0.000 0.769 95 G HN 0.451 nan 8.290 nan 0.000 0.546 96 E N 1.555 121.829 120.200 0.124 0.000 2.049 96 E HA -0.255 4.094 4.350 -0.002 0.000 0.198 96 E C 2.575 179.233 176.600 0.096 0.000 1.007 96 E CA 1.992 58.459 56.400 0.111 0.000 0.809 96 E CB -0.155 29.591 29.700 0.078 0.000 0.749 96 E HN 0.460 nan 8.360 nan 0.000 0.450 97 S N -0.227 115.532 115.700 0.097 0.000 2.406 97 S HA -0.160 4.309 4.470 -0.002 0.000 0.228 97 S C 1.921 176.581 174.600 0.100 0.000 1.020 97 S CA 0.812 59.060 58.200 0.079 0.000 0.965 97 S CB -0.673 62.570 63.200 0.072 0.000 0.798 97 S HN 0.464 nan 8.310 nan 0.000 0.488 98 F N 2.530 122.485 119.950 0.009 0.000 2.102 98 F HA 0.050 4.576 4.527 -0.002 0.000 0.298 98 F C 1.877 177.685 175.800 0.012 0.000 1.105 98 F CA 1.069 59.071 58.000 0.002 0.000 1.239 98 F CB -0.433 38.559 39.000 -0.012 0.000 0.991 98 F HN 0.142 nan 8.300 nan 0.000 0.474 99 I N -0.058 120.479 120.570 -0.055 0.000 2.179 99 I HA -0.074 4.095 4.170 -0.002 0.000 0.242 99 I C 2.035 178.065 176.117 -0.146 0.000 1.088 99 I CA 1.095 62.311 61.300 -0.140 0.000 1.357 99 I CB -1.210 36.832 38.000 0.069 0.000 1.051 99 I HN 0.483 nan 8.210 nan 0.000 0.409 100 G N 0.933 109.694 108.800 -0.065 0.000 2.531 100 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.274 100 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.274 100 G C 0.282 175.163 174.900 -0.033 0.000 1.159 100 G CA 0.353 45.419 45.100 -0.056 0.000 0.969 100 G HN 0.316 nan 8.290 nan 0.000 0.554 101 N N 2.248 120.925 118.700 -0.038 0.000 2.328 101 N HA 0.276 5.015 4.740 -0.002 0.000 0.247 101 N C -0.671 174.827 175.510 -0.020 0.000 1.165 101 N CA 0.084 53.123 53.050 -0.020 0.000 0.873 101 N CB 0.329 38.806 38.487 -0.018 0.000 1.125 101 N HN 0.445 nan 8.380 nan 0.000 0.513 102 D N 0.106 120.485 120.400 -0.035 0.000 2.332 102 D HA 0.322 4.961 4.640 -0.002 0.000 0.252 102 D C 0.789 177.098 176.300 0.014 0.000 1.050 102 D CA -0.417 53.565 54.000 -0.030 0.000 0.970 102 D CB 1.882 42.631 40.800 -0.084 0.000 1.141 102 D HN -0.049 nan 8.370 nan 0.000 0.485 103 L N 0.539 121.782 121.223 0.034 0.000 2.476 103 L HA 0.238 4.578 4.340 -0.002 0.000 0.264 103 L C 1.034 177.961 176.870 0.095 0.000 1.224 103 L CA 0.267 55.154 54.840 0.078 0.000 0.821 103 L CB 0.267 42.374 42.059 0.081 0.000 1.101 103 L HN 0.473 nan 8.230 nan 0.000 0.488 104 S N -0.090 115.702 115.700 0.153 0.000 2.752 104 S HA 0.930 5.399 4.470 -0.002 0.000 0.284 104 S C -1.166 173.510 174.600 0.127 0.000 1.189 104 S CA -0.406 57.893 58.200 0.165 0.000 0.835 104 S CB 2.034 65.383 63.200 0.248 0.000 1.192 104 S HN 0.907 nan 8.310 nan 0.000 0.506 105 A N 0.093 122.950 122.820 0.062 0.000 2.517 105 A HA 0.755 5.074 4.320 -0.002 0.000 0.297 105 A C -1.838 175.733 177.584 -0.022 0.000 1.050 105 A CA -0.539 51.379 52.037 -0.198 0.000 0.694 105 A CB 1.486 20.062 19.000 -0.706 0.000 1.277 105 A HN 1.452 nan 8.150 nan 0.000 0.400 106 L N 2.695 123.948 121.223 0.049 0.000 2.356 106 L HA 0.841 5.180 4.340 -0.002 0.000 0.277 106 L C -1.164 175.801 176.870 0.157 0.000 0.996 106 L CA -0.569 54.363 54.840 0.154 0.000 0.822 106 L CB 1.730 44.002 42.059 0.355 0.000 1.256 106 L HN 0.850 nan 8.230 nan 0.000 0.413 107 V N 5.975 125.945 119.914 0.093 0.000 2.769 107 V HA 0.585 4.704 4.120 -0.002 0.000 0.312 107 V C -0.534 175.646 176.094 0.143 0.000 1.061 107 V CA -0.768 61.601 62.300 0.114 0.000 0.931 107 V CB 2.198 34.078 31.823 0.095 0.000 1.010 107 V HN 0.749 nan 8.190 nan 0.000 0.433 108 L N 5.152 126.484 121.223 0.183 0.000 2.350 108 L HA 0.460 4.799 4.340 -0.002 0.000 0.275 108 L C 1.769 178.720 176.870 0.136 0.000 1.099 108 L CA 0.288 55.228 54.840 0.167 0.000 0.808 108 L CB 1.006 43.194 42.059 0.215 0.000 1.149 108 L HN 0.800 nan 8.230 nan 0.000 0.442 109 G N 0.820 109.679 108.800 0.098 0.000 2.448 109 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.219 109 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.219 109 G C 0.742 175.717 174.900 0.124 0.000 1.127 109 G CA 0.703 45.854 45.100 0.086 0.000 0.766 109 G HN 0.868 nan 8.290 nan 0.000 0.552 110 D N -0.634 119.838 120.400 0.120 0.000 2.388 110 D HA 0.042 4.681 4.640 -0.002 0.000 0.221 110 D C 0.160 176.501 176.300 0.068 0.000 1.133 110 D CA -0.498 53.559 54.000 0.095 0.000 0.831 110 D CB -0.651 40.195 40.800 0.077 0.000 0.962 110 D HN 0.152 nan 8.370 nan 0.000 0.502 111 N N 0.764 119.521 118.700 0.094 0.000 2.426 111 N HA 0.343 5.082 4.740 -0.002 0.000 0.275 111 N C -1.155 174.277 175.510 -0.129 0.000 1.019 111 N CA -0.529 52.538 53.050 0.029 0.000 0.941 111 N CB 1.938 40.465 38.487 0.067 0.000 1.123 111 N HN 0.129 nan 8.380 nan 0.000 0.486 112 L N 3.944 125.011 121.223 -0.260 0.000 2.325 112 L HA 0.453 4.792 4.340 -0.002 0.000 0.281 112 L C -1.482 175.176 176.870 -0.353 0.000 1.004 112 L CA -0.694 54.023 54.840 -0.206 0.000 0.823 112 L CB 0.739 42.637 42.059 -0.267 0.000 1.236 112 L HN 0.485 nan 8.230 nan 0.000 0.415 113 Y N 4.054 124.358 120.300 0.008 0.000 2.377 113 Y HA 0.436 4.985 4.550 -0.002 0.000 0.339 113 Y C -0.925 174.899 175.900 -0.127 0.000 1.011 113 Y CA -0.477 57.518 58.100 -0.175 0.000 1.093 113 Y CB 1.730 39.818 38.460 -0.621 0.000 1.201 113 Y HN 0.479 nan 8.280 nan 0.000 0.455 114 Y N 1.670 121.992 120.300 0.037 0.000 2.391 114 Y HA 0.827 5.376 4.550 -0.002 0.000 0.341 114 Y C -0.281 175.751 175.900 0.221 0.000 0.965 114 Y CA -0.619 57.560 58.100 0.132 0.000 1.067 114 Y CB 1.752 40.382 38.460 0.282 0.000 1.199 114 Y HN 0.773 nan 8.280 nan 0.000 0.450 115 G N 3.004 111.407 108.800 -0.662 0.000 2.337 115 G HA2 0.133 4.092 3.960 -0.002 0.000 0.298 115 G HA3 0.133 4.092 3.960 -0.002 0.000 0.298 115 G C -2.271 172.561 174.900 -0.114 0.000 1.335 115 G CA -1.198 43.625 45.100 -0.462 0.000 0.875 115 G HN 0.944 nan 8.290 nan 0.000 0.579 116 H N 0.125 119.064 119.070 -0.220 0.000 2.690 116 H HA 0.511 5.066 4.556 -0.002 0.000 0.314 116 H C 0.449 175.821 175.328 0.074 0.000 1.069 116 H CA 1.303 57.311 56.048 -0.067 0.000 1.436 116 H CB 0.952 30.639 29.762 -0.125 0.000 1.462 116 H HN 0.662 nan 8.280 nan 0.000 0.511 117 D N 3.174 123.248 120.400 -0.543 0.000 2.800 117 D HA -0.257 4.382 4.640 -0.002 0.000 0.232 117 D C 0.315 176.405 176.300 -0.351 0.000 1.137 117 D CA 0.900 54.466 54.000 -0.724 0.000 0.718 117 D CB -1.559 38.694 40.800 -0.912 0.000 1.084 117 D HN 0.538 nan 8.370 nan 0.000 0.432 118 F N 0.846 120.708 119.950 -0.147 0.000 2.186 118 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 118 F C 2.413 178.104 175.800 -0.182 0.000 1.090 118 F CA 2.001 59.932 58.000 -0.113 0.000 1.307 118 F CB -0.152 38.840 39.000 -0.014 0.000 1.019 118 F HN 0.418 nan 8.300 nan 0.000 0.489 119 H N -1.103 117.926 119.070 -0.068 0.000 2.457 119 H HA -0.099 4.457 4.556 -0.001 0.000 0.297 119 H C 1.229 176.446 175.328 -0.185 0.000 1.092 119 H CA 1.706 57.662 56.048 -0.153 0.000 1.309 119 H CB -0.736 28.983 29.762 -0.072 0.000 1.382 119 H HN 0.319 nan 8.280 nan 0.000 0.535 120 E N 0.468 120.339 120.200 -0.547 0.000 2.400 120 E HA 0.090 4.439 4.350 -0.002 0.000 0.195 120 E C 2.256 178.694 176.600 -0.270 0.000 1.012 120 E CA 0.172 56.370 56.400 -0.335 0.000 0.875 120 E CB 0.009 29.516 29.700 -0.321 0.000 0.859 120 E HN 0.302 nan 8.360 nan 0.000 0.498 121 L N 0.399 121.439 121.223 -0.305 0.000 2.017 121 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 121 L C 1.695 178.338 176.870 -0.378 0.000 1.073 121 L CA 1.683 56.344 54.840 -0.298 0.000 0.745 121 L CB -0.224 41.590 42.059 -0.408 0.000 0.894 121 L HN 0.132 nan 8.230 nan 0.000 0.432 122 L N -0.653 120.223 121.223 -0.577 0.000 2.141 122 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 122 L C 2.587 179.207 176.870 -0.417 0.000 1.094 122 L CA 1.004 55.518 54.840 -0.542 0.000 0.763 122 L CB -1.512 40.210 42.059 -0.563 0.000 0.908 122 L HN 0.451 nan 8.230 nan 0.000 0.437 123 G N -0.594 108.034 108.800 -0.287 0.000 2.422 123 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 123 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 123 G C 1.730 176.504 174.900 -0.209 0.000 1.146 123 G CA 0.902 45.883 45.100 -0.200 0.000 0.769 123 G HN 0.338 nan 8.290 nan 0.000 0.547 124 S N 1.131 116.702 115.700 -0.214 0.000 2.348 124 S HA -0.047 4.422 4.470 -0.002 0.000 0.221 124 S C 2.806 177.248 174.600 -0.263 0.000 1.033 124 S CA 1.287 59.372 58.200 -0.191 0.000 1.010 124 S CB -0.464 62.643 63.200 -0.156 0.000 0.891 124 S HN 0.572 nan 8.310 nan 0.000 0.442 125 A N 0.759 123.339 122.820 -0.400 0.000 1.972 125 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 125 A C 2.253 179.485 177.584 -0.587 0.000 1.169 125 A CA 1.784 53.469 52.037 -0.587 0.000 0.635 125 A CB -0.917 17.514 19.000 -0.948 0.000 0.810 125 A HN 0.441 nan 8.150 nan 0.000 0.446 126 S N -0.954 114.408 115.700 -0.564 0.000 2.382 126 S HA -0.206 4.263 4.470 -0.002 0.000 0.228 126 S C 2.020 176.564 174.600 -0.092 0.000 1.027 126 S CA 1.845 59.900 58.200 -0.242 0.000 0.991 126 S CB -0.218 62.909 63.200 -0.122 0.000 0.823 126 S HN 0.691 nan 8.310 nan 0.000 0.469 127 Q N 0.147 119.871 119.800 -0.125 0.000 2.408 127 Q HA 0.207 4.546 4.340 -0.002 0.000 0.205 127 Q C 0.081 176.046 176.000 -0.059 0.000 0.919 127 Q CA 0.112 55.874 55.803 -0.068 0.000 0.932 127 Q CB 0.295 28.993 28.738 -0.066 0.000 1.058 127 Q HN 0.363 nan 8.270 nan 0.000 0.517 128 R N 1.109 121.558 120.500 -0.085 0.000 2.404 128 R HA -0.004 4.335 4.340 -0.002 0.000 0.315 128 R C 0.403 176.687 176.300 -0.025 0.000 1.032 128 R CA 0.232 56.293 56.100 -0.064 0.000 0.992 128 R CB 0.300 30.545 30.300 -0.092 0.000 0.959 128 R HN 0.287 nan 8.270 nan 0.000 0.428 129 Q N 0.431 120.225 119.800 -0.010 0.000 2.424 129 Q HA -0.010 4.329 4.340 -0.002 0.000 0.204 129 Q C 0.379 176.393 176.000 0.024 0.000 0.933 129 Q CA 0.722 56.532 55.803 0.012 0.000 0.929 129 Q CB 0.816 29.561 28.738 0.010 0.000 1.037 129 Q HN 0.459 nan 8.270 nan 0.000 0.511 130 T N -0.901 113.664 114.554 0.018 0.000 2.863 130 T HA 0.622 4.971 4.350 -0.002 0.000 0.285 130 T C -0.117 174.609 174.700 0.044 0.000 1.009 130 T CA 0.262 62.387 62.100 0.041 0.000 0.989 130 T CB 1.193 70.082 68.868 0.035 0.000 1.004 130 T HN 0.490 nan 8.240 nan 0.000 0.455 131 G N 2.067 110.933 108.800 0.110 0.000 2.660 131 G HA2 0.393 4.352 3.960 -0.002 0.000 0.215 131 G HA3 0.393 4.352 3.960 -0.002 0.000 0.215 131 G C -0.397 174.417 174.900 -0.144 0.000 1.345 131 G CA -0.247 44.914 45.100 0.102 0.000 0.877 131 G HN 1.505 nan 8.290 nan 0.000 0.549 132 A N -1.044 121.530 122.820 -0.410 0.000 2.454 132 A HA 0.956 5.275 4.320 -0.002 0.000 0.302 132 A C -0.053 177.325 177.584 -0.343 0.000 1.079 132 A CA 0.602 52.299 52.037 -0.566 0.000 0.731 132 A CB 1.871 20.199 19.000 -1.121 0.000 1.299 132 A HN 1.941 nan 8.150 nan 0.000 0.413 133 S N -0.315 115.192 115.700 -0.322 0.000 2.526 133 S HA 0.766 5.235 4.470 -0.002 0.000 0.293 133 S C -0.318 174.079 174.600 -0.339 0.000 1.092 133 S CA -0.284 57.713 58.200 -0.338 0.000 0.980 133 S CB 1.567 64.527 63.200 -0.400 0.000 1.048 133 S HN 1.770 nan 8.310 nan 0.000 0.483 134 V N -0.504 119.141 119.914 -0.449 0.000 3.182 134 V HA 0.842 4.961 4.120 -0.002 0.000 0.308 134 V C -1.822 173.833 176.094 -0.731 0.000 1.240 134 V CA -1.042 61.030 62.300 -0.380 0.000 1.063 134 V CB 1.440 33.222 31.823 -0.068 0.000 1.076 134 V HN 0.699 nan 8.190 nan 0.000 0.446 135 F N 0.406 120.289 119.950 -0.110 0.000 2.551 135 F HA 0.911 5.437 4.527 -0.001 0.000 0.316 135 F C 0.417 176.207 175.800 -0.018 0.000 1.089 135 F CA -0.209 57.736 58.000 -0.090 0.000 0.915 135 F CB 2.236 41.121 39.000 -0.192 0.000 1.186 135 F HN 0.932 nan 8.300 nan 0.000 0.456 136 A N 2.785 125.756 122.820 0.252 0.000 2.330 136 A HA 0.750 5.069 4.320 -0.002 0.000 0.327 136 A C -2.179 175.716 177.584 0.519 0.000 1.155 136 A CA -0.627 51.622 52.037 0.353 0.000 0.803 136 A CB 0.912 20.170 19.000 0.431 0.000 1.208 136 A HN 0.764 nan 8.150 nan 0.000 0.477 137 Y N 1.996 122.530 120.300 0.389 0.000 2.433 137 Y HA 0.340 4.889 4.550 -0.001 0.000 0.337 137 Y C -0.234 175.816 175.900 0.250 0.000 1.026 137 Y CA -0.598 57.735 58.100 0.389 0.000 1.037 137 Y CB 1.356 40.016 38.460 0.334 0.000 1.245 137 Y HN 0.825 nan 8.280 nan 0.000 0.443 138 H N 6.037 124.931 119.070 -0.293 0.000 2.955 138 H HA 0.431 4.986 4.556 -0.002 0.000 0.290 138 H C -0.796 174.343 175.328 -0.315 0.000 1.047 138 H CA 0.710 56.411 56.048 -0.578 0.000 1.484 138 H CB 0.158 29.538 29.762 -0.637 0.000 1.501 138 H HN 0.599 nan 8.280 nan 0.000 0.521 139 V N 3.401 123.188 119.914 -0.212 0.000 3.046 139 V HA 0.206 4.325 4.120 -0.002 0.000 0.316 139 V C 0.961 177.036 176.094 -0.033 0.000 1.104 139 V CA -1.011 61.286 62.300 -0.004 0.000 1.006 139 V CB 1.759 33.615 31.823 0.055 0.000 1.058 139 V HN 0.577 nan 8.190 nan 0.000 0.440 140 L N 1.352 122.601 121.223 0.042 0.000 2.109 140 L HA 0.213 4.552 4.340 -0.002 0.000 0.207 140 L C 0.851 177.740 176.870 0.033 0.000 1.086 140 L CA 1.945 56.808 54.840 0.039 0.000 0.760 140 L CB -0.546 41.537 42.059 0.040 0.000 0.910 140 L HN 1.034 nan 8.230 nan 0.000 0.437 141 D N -1.389 119.052 120.400 0.070 0.000 2.456 141 D HA 0.235 4.874 4.640 -0.002 0.000 0.287 141 D C -2.014 174.385 176.300 0.166 0.000 1.186 141 D CA -2.291 51.760 54.000 0.085 0.000 0.916 141 D CB 0.186 41.028 40.800 0.070 0.000 1.029 141 D HN 0.173 nan 8.370 nan 0.000 0.498 142 P HA -0.209 nan 4.420 nan 0.000 0.219 142 P C 1.219 178.641 177.300 0.204 0.000 1.146 142 P CA 1.118 64.339 63.100 0.201 0.000 0.808 142 P CB 0.318 32.070 31.700 0.086 0.000 0.779 143 E N 0.815 121.076 120.200 0.102 0.000 2.401 143 E HA -0.168 4.181 4.350 -0.002 0.000 0.199 143 E C 1.676 178.274 176.600 -0.004 0.000 1.023 143 E CA 0.749 57.180 56.400 0.051 0.000 0.859 143 E CB -0.632 29.082 29.700 0.025 0.000 0.780 143 E HN 0.291 nan 8.360 nan 0.000 0.523 144 R N -0.745 119.712 120.500 -0.072 0.000 2.297 144 R HA 0.156 4.495 4.340 -0.002 0.000 0.197 144 R C 0.001 175.987 176.300 -0.523 0.000 0.943 144 R CA 0.291 56.194 56.100 -0.329 0.000 1.038 144 R CB 0.269 30.227 30.300 -0.570 0.000 0.957 144 R HN 0.148 nan 8.270 nan 0.000 0.484 145 Y N -1.667 118.695 120.300 0.104 0.000 2.693 145 Y HA 0.458 5.007 4.550 -0.002 0.000 0.331 145 Y C 0.905 176.890 175.900 0.141 0.000 1.092 145 Y CA -1.383 56.812 58.100 0.158 0.000 1.131 145 Y CB 0.585 39.190 38.460 0.240 0.000 1.318 145 Y HN -0.140 nan 8.280 nan 0.000 0.510 146 G N 0.522 109.542 108.800 0.368 0.000 2.398 146 G HA2 0.432 4.391 3.960 -0.002 0.000 0.246 146 G HA3 0.432 4.391 3.960 -0.002 0.000 0.246 146 G C -1.165 173.884 174.900 0.249 0.000 1.289 146 G CA -0.155 45.100 45.100 0.258 0.000 0.869 146 G HN 0.339 nan 8.290 nan 0.000 0.543 147 V N 2.496 122.510 119.914 0.166 0.000 2.604 147 V HA 0.527 4.646 4.120 -0.002 0.000 0.305 147 V C -0.187 175.943 176.094 0.060 0.000 1.043 147 V CA -0.920 61.461 62.300 0.135 0.000 0.888 147 V CB 1.763 33.655 31.823 0.115 0.000 0.995 147 V HN 0.588 nan 8.190 nan 0.000 0.429 148 V N 4.043 123.970 119.914 0.022 0.000 2.409 148 V HA 0.528 4.647 4.120 -0.002 0.000 0.291 148 V C -0.182 175.740 176.094 -0.287 0.000 1.020 148 V CA -0.236 61.964 62.300 -0.166 0.000 0.848 148 V CB 1.583 33.266 31.823 -0.233 0.000 0.990 148 V HN 1.045 nan 8.190 nan 0.000 0.430 149 E N 5.386 125.412 120.200 -0.290 0.000 2.249 149 E HA 0.476 4.825 4.350 -0.002 0.000 0.280 149 E C -1.524 174.836 176.600 -0.401 0.000 1.016 149 E CA -0.469 55.801 56.400 -0.216 0.000 0.830 149 E CB 1.085 30.741 29.700 -0.073 0.000 1.081 149 E HN 0.629 nan 8.360 nan 0.000 0.395 150 F N 2.357 122.319 119.950 0.021 0.000 2.538 150 F HA 0.224 4.750 4.527 -0.002 0.000 0.325 150 F C 0.502 176.304 175.800 0.005 0.000 1.066 150 F CA -0.910 57.084 58.000 -0.010 0.000 0.946 150 F CB 1.217 40.185 39.000 -0.054 0.000 1.199 150 F HN 0.489 nan 8.300 nan 0.000 0.473 151 D N 0.000 120.509 120.400 0.182 0.000 2.478 151 D HA 0.101 4.740 4.640 -0.002 0.000 0.269 151 D C 0.617 176.976 176.300 0.097 0.000 1.232 151 D CA -0.389 53.676 54.000 0.108 0.000 1.059 151 D CB 0.343 41.185 40.800 0.070 0.000 1.104 151 D HN 0.601 nan 8.370 nan 0.000 0.566 152 Q N -0.700 119.137 119.800 0.063 0.000 2.234 152 Q HA -0.056 4.283 4.340 -0.002 0.000 0.206 152 Q C 1.706 177.723 176.000 0.028 0.000 0.980 152 Q CA 1.490 57.319 55.803 0.045 0.000 0.869 152 Q CB -0.332 28.426 28.738 0.033 0.000 0.912 152 Q HN 0.740 nan 8.270 nan 0.000 0.436 153 G N -0.615 108.202 108.800 0.028 0.000 3.088 153 G HA2 0.233 4.193 3.960 -0.002 0.000 0.212 153 G HA3 0.233 4.193 3.960 -0.002 0.000 0.212 153 G C 0.844 175.742 174.900 -0.004 0.000 1.173 153 G CA 0.241 45.346 45.100 0.010 0.000 0.779 153 G HN 0.446 nan 8.290 nan 0.000 0.540 154 G N -0.038 108.764 108.800 0.004 0.000 2.148 154 G HA2 -0.300 3.660 3.960 -0.002 0.000 0.254 154 G HA3 -0.300 3.660 3.960 -0.002 0.000 0.254 154 G C 0.406 175.343 174.900 0.063 0.000 0.981 154 G CA 0.543 45.604 45.100 -0.066 0.000 0.670 154 G HN 0.744 nan 8.290 nan 0.000 0.528 155 K N 0.706 121.195 120.400 0.149 0.000 2.172 155 K HA 0.701 5.020 4.320 -0.002 0.000 0.276 155 K C 0.693 177.440 176.600 0.245 0.000 1.013 155 K CA -0.003 56.383 56.287 0.164 0.000 0.913 155 K CB 0.925 33.471 32.500 0.076 0.000 1.055 155 K HN 0.617 nan 8.250 nan 0.000 0.461 156 A N 4.972 127.909 122.820 0.194 0.000 2.488 156 A HA 0.204 4.523 4.320 -0.002 0.000 0.249 156 A C 0.931 178.479 177.584 -0.060 0.000 1.083 156 A CA -0.198 51.791 52.037 -0.080 0.000 0.768 156 A CB -0.405 18.522 19.000 -0.122 0.000 1.017 156 A HN 0.910 nan 8.150 nan 0.000 0.496 157 I N 0.005 120.513 120.570 -0.103 0.000 4.456 157 I HA 0.317 4.486 4.170 -0.002 0.000 0.329 157 I C 0.360 176.445 176.117 -0.053 0.000 1.313 157 I CA 0.441 61.712 61.300 -0.048 0.000 1.205 157 I CB 0.263 38.256 38.000 -0.012 0.000 1.179 157 I HN 0.567 nan 8.210 nan 0.000 0.419 158 S N 0.877 116.524 115.700 -0.089 0.000 2.552 158 S HA 0.728 5.198 4.470 -0.002 0.000 0.272 158 S C -1.297 173.264 174.600 -0.065 0.000 1.150 158 S CA -0.763 57.404 58.200 -0.054 0.000 0.849 158 S CB 1.884 65.067 63.200 -0.029 0.000 1.113 158 S HN 0.227 nan 8.310 nan 0.000 0.458 159 L N 1.234 122.444 121.223 -0.022 0.000 2.401 159 L HA 0.733 5.072 4.340 -0.002 0.000 0.266 159 L C -0.610 176.274 176.870 0.023 0.000 0.991 159 L CA -0.531 54.310 54.840 0.002 0.000 0.818 159 L CB 2.223 44.297 42.059 0.025 0.000 1.321 159 L HN 0.791 nan 8.230 nan 0.000 0.413 160 E N 1.428 121.652 120.200 0.041 0.000 2.290 160 E HA 0.243 4.592 4.350 -0.002 0.000 0.274 160 E C -1.529 175.113 176.600 0.069 0.000 0.889 160 E CA -0.828 55.600 56.400 0.047 0.000 0.760 160 E CB 3.128 32.852 29.700 0.040 0.000 1.206 160 E HN 0.400 nan 8.360 nan 0.000 0.419 161 E N 2.813 123.052 120.200 0.066 0.000 2.194 161 E HA 0.082 4.431 4.350 -0.002 0.000 0.284 161 E C -0.916 175.721 176.600 0.061 0.000 1.035 161 E CA -0.117 56.330 56.400 0.079 0.000 0.836 161 E CB 0.308 30.049 29.700 0.068 0.000 1.070 161 E HN 0.387 nan 8.360 nan 0.000 0.401 162 K N 3.767 124.209 120.400 0.070 0.000 3.451 162 K HA -0.139 4.180 4.320 -0.002 0.000 0.273 162 K C -2.207 174.413 176.600 0.034 0.000 0.944 162 K CA 0.561 56.872 56.287 0.041 0.000 0.734 162 K CB -1.228 31.279 32.500 0.012 0.000 1.437 162 K HN 0.553 nan 8.250 nan 0.000 0.454 163 P HA -0.043 nan 4.420 nan 0.000 0.271 163 P C 0.932 178.248 177.300 0.027 0.000 1.220 163 P CA 0.045 63.166 63.100 0.035 0.000 0.768 163 P CB 0.822 32.548 31.700 0.042 0.000 0.848 164 L N 2.189 123.424 121.223 0.020 0.000 2.081 164 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 164 L C 0.894 177.776 176.870 0.019 0.000 1.080 164 L CA 1.790 56.640 54.840 0.016 0.000 0.754 164 L CB -0.194 41.872 42.059 0.012 0.000 0.893 164 L HN 0.472 nan 8.230 nan 0.000 0.433 165 E N -0.687 119.527 120.200 0.023 0.000 3.108 165 E HA 0.233 4.582 4.350 -0.002 0.000 0.228 165 E C -2.332 174.287 176.600 0.031 0.000 1.176 165 E CA -1.728 54.687 56.400 0.025 0.000 0.881 165 E CB 0.784 30.498 29.700 0.022 0.000 1.354 165 E HN 0.023 nan 8.360 nan 0.000 0.400 166 P HA -0.001 nan 4.420 nan 0.000 0.266 166 P C 0.122 177.449 177.300 0.045 0.000 1.195 166 P CA -0.047 63.080 63.100 0.045 0.000 0.768 166 P CB 0.898 32.627 31.700 0.049 0.000 0.838 167 K N 0.385 120.815 120.400 0.049 0.000 2.426 167 K HA 0.109 4.428 4.320 -0.002 0.000 0.193 167 K C 0.792 177.439 176.600 0.078 0.000 1.028 167 K CA 0.388 56.707 56.287 0.054 0.000 1.047 167 K CB 0.163 32.688 32.500 0.040 0.000 0.821 167 K HN 0.663 nan 8.250 nan 0.000 0.513 168 S N -1.266 114.486 115.700 0.087 0.000 2.683 168 S HA 0.232 4.701 4.470 -0.002 0.000 0.269 168 S C -0.812 173.816 174.600 0.047 0.000 1.165 168 S CA -1.032 57.241 58.200 0.122 0.000 0.840 168 S CB 0.642 63.987 63.200 0.243 0.000 1.169 168 S HN -0.045 nan 8.310 nan 0.000 0.490 169 N N 0.192 118.850 118.700 -0.070 0.000 2.279 169 N HA 0.238 4.977 4.740 -0.002 0.000 0.226 169 N C -1.477 173.751 175.510 -0.469 0.000 1.126 169 N CA 0.183 53.028 53.050 -0.341 0.000 0.846 169 N CB -0.131 37.941 38.487 -0.690 0.000 1.050 169 N HN 0.524 nan 8.380 nan 0.000 0.502 170 Y N 0.863 121.164 120.300 0.001 0.000 2.434 170 Y HA 0.455 5.004 4.550 -0.002 0.000 0.341 170 Y C 0.522 176.501 175.900 0.132 0.000 0.965 170 Y CA -0.857 57.312 58.100 0.114 0.000 1.205 170 Y CB 0.954 39.599 38.460 0.308 0.000 1.121 170 Y HN -0.041 nan 8.280 nan 0.000 0.507 171 A N 3.043 126.007 122.820 0.239 0.000 2.316 171 A HA 0.580 4.899 4.320 -0.002 0.000 0.284 171 A C -0.495 177.219 177.584 0.217 0.000 1.115 171 A CA -0.647 51.531 52.037 0.236 0.000 0.812 171 A CB 0.409 19.487 19.000 0.131 0.000 1.064 171 A HN 0.531 nan 8.150 nan 0.000 0.489 172 V N 3.133 123.162 119.914 0.192 0.000 2.470 172 V HA 0.265 4.384 4.120 -0.002 0.000 0.276 172 V C 1.270 177.340 176.094 -0.041 0.000 1.040 172 V CA 0.265 62.637 62.300 0.120 0.000 1.008 172 V CB 0.325 32.261 31.823 0.188 0.000 0.990 172 V HN 1.117 nan 8.190 nan 0.000 0.477 173 T N 2.137 116.500 114.554 -0.318 0.000 2.754 173 T HA 0.297 4.646 4.350 -0.002 0.000 0.286 173 T C 1.081 175.481 174.700 -0.500 0.000 0.997 173 T CA 0.053 61.654 62.100 -0.832 0.000 0.982 173 T CB 1.127 69.285 68.868 -1.183 0.000 1.027 173 T HN 0.807 nan 8.240 nan 0.000 0.529 174 G N 0.240 108.825 108.800 -0.358 0.000 3.530 174 G HA2 0.444 4.403 3.960 -0.002 0.000 0.269 174 G HA3 0.444 4.403 3.960 -0.002 0.000 0.269 174 G C -0.517 174.198 174.900 -0.307 0.000 1.314 174 G CA -0.311 44.700 45.100 -0.149 0.000 1.441 174 G HN 0.680 nan 8.290 nan 0.000 0.595 175 L N 0.282 121.084 121.223 -0.702 0.000 2.476 175 L HA 0.699 5.038 4.340 -0.002 0.000 0.269 175 L C -1.887 174.664 176.870 -0.531 0.000 0.965 175 L CA -1.535 53.039 54.840 -0.444 0.000 0.845 175 L CB 1.294 43.203 42.059 -0.250 0.000 1.259 175 L HN 0.150 nan 8.230 nan 0.000 0.403 176 Y N 4.340 124.614 120.300 -0.044 0.000 2.457 176 Y HA 0.652 5.201 4.550 -0.002 0.000 0.343 176 Y C -1.049 174.560 175.900 -0.484 0.000 0.994 176 Y CA -0.784 57.198 58.100 -0.197 0.000 1.031 176 Y CB 1.863 40.222 38.460 -0.169 0.000 1.246 176 Y HN 0.365 nan 8.280 nan 0.000 0.449 177 F N 2.610 122.314 119.950 -0.411 0.000 2.426 177 F HA 0.580 5.107 4.527 -0.001 0.000 0.348 177 F C -0.825 174.611 175.800 -0.607 0.000 1.124 177 F CA -1.227 56.569 58.000 -0.340 0.000 1.008 177 F CB 0.895 39.781 39.000 -0.189 0.000 1.139 177 F HN 0.363 nan 8.300 nan 0.000 0.452 178 Y N 1.045 121.387 120.300 0.071 0.000 2.536 178 Y HA 0.370 4.919 4.550 -0.002 0.000 0.347 178 Y C 0.035 175.948 175.900 0.023 0.000 1.000 178 Y CA -1.391 56.680 58.100 -0.048 0.000 1.051 178 Y CB 1.369 39.782 38.460 -0.079 0.000 1.259 178 Y HN 0.563 nan 8.280 nan 0.000 0.468 179 D N -0.128 120.391 120.400 0.199 0.000 2.478 179 D HA 0.071 4.710 4.640 -0.002 0.000 0.274 179 D C 0.368 176.761 176.300 0.154 0.000 1.234 179 D CA -0.406 53.691 54.000 0.162 0.000 1.069 179 D CB 0.468 41.356 40.800 0.147 0.000 1.113 179 D HN 0.554 nan 8.370 nan 0.000 0.571 180 Q N -1.128 118.732 119.800 0.100 0.000 2.443 180 Q HA -0.123 4.216 4.340 -0.002 0.000 0.213 180 Q C 1.760 177.784 176.000 0.040 0.000 0.982 180 Q CA 1.333 57.173 55.803 0.061 0.000 0.894 180 Q CB -0.363 28.396 28.738 0.036 0.000 0.947 180 Q HN 0.506 nan 8.270 nan 0.000 0.480 181 Q N -0.616 119.224 119.800 0.067 0.000 2.435 181 Q HA -0.003 4.336 4.340 -0.002 0.000 0.207 181 Q C 1.927 177.876 176.000 -0.085 0.000 0.956 181 Q CA 0.528 56.322 55.803 -0.016 0.000 0.917 181 Q CB 0.101 28.803 28.738 -0.060 0.000 0.997 181 Q HN 0.289 nan 8.270 nan 0.000 0.497 182 V N 0.108 119.984 119.914 -0.063 0.000 2.407 182 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 182 V C 1.960 177.842 176.094 -0.352 0.000 1.055 182 V CA 1.402 63.513 62.300 -0.314 0.000 1.049 182 V CB -0.059 31.387 31.823 -0.627 0.000 0.662 182 V HN 0.191 nan 8.190 nan 0.000 0.455 183 V N 0.454 120.268 119.914 -0.167 0.000 2.295 183 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 183 V C 2.361 178.410 176.094 -0.075 0.000 1.049 183 V CA 2.432 64.693 62.300 -0.065 0.000 1.024 183 V CB -0.833 30.999 31.823 0.015 0.000 0.648 183 V HN 0.572 nan 8.190 nan 0.000 0.447 184 D N -0.158 120.192 120.400 -0.084 0.000 2.178 184 D HA -0.071 4.568 4.640 -0.002 0.000 0.202 184 D C 2.062 178.296 176.300 -0.109 0.000 0.974 184 D CA 1.056 55.008 54.000 -0.079 0.000 0.841 184 D CB -0.160 40.597 40.800 -0.070 0.000 0.953 184 D HN 0.402 nan 8.370 nan 0.000 0.478 185 I N 1.200 121.669 120.570 -0.168 0.000 2.208 185 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 185 I C 2.413 178.443 176.117 -0.144 0.000 1.097 185 I CA 1.158 62.343 61.300 -0.191 0.000 1.363 185 I CB -0.129 37.693 38.000 -0.298 0.000 1.051 185 I HN -0.067 nan 8.210 nan 0.000 0.413 186 A N 0.475 123.207 122.820 -0.148 0.000 1.969 186 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 186 A C 2.324 179.890 177.584 -0.030 0.000 1.169 186 A CA 1.121 53.114 52.037 -0.073 0.000 0.635 186 A CB -0.472 18.521 19.000 -0.013 0.000 0.810 186 A HN 0.321 nan 8.150 nan 0.000 0.445 187 R N -0.353 120.125 120.500 -0.035 0.000 2.189 187 R HA -0.064 4.275 4.340 -0.002 0.000 0.223 187 R C 0.224 176.508 176.300 -0.026 0.000 1.092 187 R CA 1.244 57.333 56.100 -0.019 0.000 0.989 187 R CB -0.108 30.181 30.300 -0.019 0.000 0.876 187 R HN 0.404 nan 8.270 nan 0.000 0.457 188 D N -0.085 120.289 120.400 -0.042 0.000 2.369 188 D HA 0.106 4.745 4.640 -0.002 0.000 0.211 188 D C 0.354 176.632 176.300 -0.037 0.000 1.077 188 D CA 0.110 54.085 54.000 -0.041 0.000 0.842 188 D CB 0.277 41.044 40.800 -0.055 0.000 0.947 188 D HN 0.050 nan 8.370 nan 0.000 0.509 189 L N 0.376 121.578 121.223 -0.034 0.000 2.476 189 L HA 0.208 4.547 4.340 -0.002 0.000 0.255 189 L C 0.644 177.506 176.870 -0.014 0.000 1.218 189 L CA -0.339 54.486 54.840 -0.025 0.000 0.819 189 L CB 0.340 42.387 42.059 -0.019 0.000 1.119 189 L HN -0.268 nan 8.230 nan 0.000 0.485 190 K N 2.134 122.528 120.400 -0.010 0.000 2.483 190 K HA 0.390 4.709 4.320 -0.002 0.000 0.256 190 K C -2.578 174.023 176.600 0.000 0.000 0.961 190 K CA -2.474 53.810 56.287 -0.005 0.000 0.873 190 K CB 1.138 33.634 32.500 -0.007 0.000 1.107 190 K HN 0.022 nan 8.250 nan 0.000 0.432 191 P HA -0.047 nan 4.420 nan 0.000 0.250 191 P C -0.467 176.837 177.300 0.006 0.000 1.161 191 P CA 0.302 63.406 63.100 0.006 0.000 0.863 191 P CB -0.148 31.555 31.700 0.005 0.000 0.827 192 S N 5.683 121.389 115.700 0.009 0.000 2.516 192 S HA -0.083 4.386 4.470 -0.002 0.000 0.276 192 S C -0.881 173.723 174.600 0.008 0.000 1.339 192 S CA -0.485 57.721 58.200 0.010 0.000 1.013 192 S CB -0.570 62.638 63.200 0.015 0.000 0.820 192 S HN 0.339 nan 8.310 nan 0.000 0.512 193 P HA -0.124 nan 4.420 nan 0.000 0.216 193 P C 1.586 178.889 177.300 0.006 0.000 1.153 193 P CA 1.231 64.334 63.100 0.006 0.000 0.848 193 P CB -0.085 31.619 31.700 0.006 0.000 0.787 194 R N -0.640 119.864 120.500 0.007 0.000 2.140 194 R HA -0.135 4.204 4.340 -0.002 0.000 0.250 194 R C 1.491 177.794 176.300 0.005 0.000 1.150 194 R CA 2.192 58.295 56.100 0.006 0.000 0.966 194 R CB -0.844 29.462 30.300 0.009 0.000 0.869 194 R HN 0.395 nan 8.270 nan 0.000 0.445 195 G N -0.867 107.937 108.800 0.007 0.000 2.145 195 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.145 195 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.145 195 G C -0.555 174.350 174.900 0.008 0.000 1.017 195 G CA -0.168 44.935 45.100 0.006 0.000 0.682 195 G HN 0.253 nan 8.290 nan 0.000 0.504 196 E N -0.604 119.603 120.200 0.012 0.000 2.370 196 E HA 0.658 5.007 4.350 -0.002 0.000 0.259 196 E C -0.171 176.439 176.600 0.016 0.000 0.947 196 E CA -0.997 55.412 56.400 0.015 0.000 0.809 196 E CB 1.291 31.003 29.700 0.019 0.000 1.300 196 E HN 0.170 nan 8.360 nan 0.000 0.419 197 L N 2.052 123.286 121.223 0.019 0.000 2.287 197 L HA 0.194 4.533 4.340 -0.002 0.000 0.280 197 L C 0.018 176.905 176.870 0.029 0.000 1.055 197 L CA -0.476 54.377 54.840 0.021 0.000 0.863 197 L CB 0.420 42.494 42.059 0.024 0.000 1.245 197 L HN 0.105 nan 8.230 nan 0.000 0.432 198 E N 2.715 122.931 120.200 0.027 0.000 2.257 198 E HA -0.001 4.348 4.350 -0.002 0.000 0.278 198 E C 0.906 177.525 176.600 0.031 0.000 1.049 198 E CA -0.131 56.290 56.400 0.034 0.000 0.876 198 E CB 2.062 31.782 29.700 0.034 0.000 1.035 198 E HN 0.461 nan 8.360 nan 0.000 0.419 199 I N 3.443 124.029 120.570 0.027 0.000 2.361 199 I HA -0.261 3.908 4.170 -0.002 0.000 0.251 199 I C 1.792 177.920 176.117 0.017 0.000 1.133 199 I CA 1.648 62.936 61.300 -0.019 0.000 1.413 199 I CB -0.081 37.821 38.000 -0.163 0.000 1.073 199 I HN 0.412 nan 8.210 nan 0.000 0.424 200 T N 0.556 115.145 114.554 0.059 0.000 2.759 200 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 200 T C 1.471 176.208 174.700 0.062 0.000 1.042 200 T CA 1.811 63.962 62.100 0.084 0.000 1.140 200 T CB -0.360 68.564 68.868 0.093 0.000 0.864 200 T HN 0.411 nan 8.240 nan 0.000 0.455 201 D N 0.480 120.904 120.400 0.040 0.000 2.183 201 D HA -0.010 4.629 4.640 -0.002 0.000 0.203 201 D C 2.228 178.537 176.300 0.015 0.000 0.969 201 D CA 0.433 54.447 54.000 0.022 0.000 0.842 201 D CB -0.486 40.319 40.800 0.008 0.000 0.957 201 D HN 0.215 nan 8.370 nan 0.000 0.484 202 V N 1.685 121.605 119.914 0.010 0.000 2.261 202 V HA -0.241 3.879 4.120 -0.002 0.000 0.246 202 V C 2.079 178.262 176.094 0.148 0.000 1.047 202 V CA 1.531 63.828 62.300 -0.006 0.000 1.015 202 V CB -0.484 31.283 31.823 -0.093 0.000 0.642 202 V HN 0.159 nan 8.190 nan 0.000 0.446 203 N N 0.121 118.932 118.700 0.184 0.000 2.094 203 N HA -0.213 4.527 4.740 -0.002 0.000 0.191 203 N C 1.971 177.595 175.510 0.191 0.000 1.023 203 N CA 1.627 54.824 53.050 0.245 0.000 0.857 203 N CB -0.491 38.112 38.487 0.194 0.000 1.013 203 N HN 0.433 nan 8.380 nan 0.000 0.426 204 R N 0.732 121.297 120.500 0.110 0.000 2.096 204 R HA -0.011 4.329 4.340 -0.002 0.000 0.235 204 R C 2.031 178.360 176.300 0.049 0.000 1.127 204 R CA 1.228 57.368 56.100 0.067 0.000 0.968 204 R CB -0.172 30.151 30.300 0.038 0.000 0.861 204 R HN 0.199 nan 8.270 nan 0.000 0.440 205 A N -0.051 122.782 122.820 0.022 0.000 1.940 205 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 205 A C 1.862 179.392 177.584 -0.090 0.000 1.176 205 A CA 1.307 53.303 52.037 -0.068 0.000 0.631 205 A CB -0.752 18.161 19.000 -0.145 0.000 0.814 205 A HN 0.481 nan 8.150 nan 0.000 0.446 206 Y N -1.207 119.092 120.300 -0.002 0.000 2.200 206 Y HA -0.119 4.430 4.550 -0.002 0.000 0.290 206 Y C 2.252 178.153 175.900 0.003 0.000 1.137 206 Y CA 1.218 59.324 58.100 0.009 0.000 1.163 206 Y CB -0.281 38.206 38.460 0.045 0.000 0.988 206 Y HN 0.341 nan 8.280 nan 0.000 0.518 207 L N 0.634 121.949 121.223 0.153 0.000 2.042 207 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 207 L C 1.803 178.698 176.870 0.042 0.000 1.076 207 L CA 1.897 56.785 54.840 0.079 0.000 0.749 207 L CB -0.587 41.502 42.059 0.051 0.000 0.893 207 L HN 0.205 nan 8.230 nan 0.000 0.432 208 E N -0.953 119.262 120.200 0.025 0.000 2.418 208 E HA -0.116 4.233 4.350 -0.002 0.000 0.197 208 E C 1.657 178.255 176.600 -0.004 0.000 1.026 208 E CA 0.286 56.688 56.400 0.003 0.000 0.862 208 E CB 0.085 29.779 29.700 -0.010 0.000 0.799 208 E HN 0.468 nan 8.360 nan 0.000 0.518 209 R N -0.631 119.869 120.500 -0.000 0.000 2.393 209 R HA 0.108 4.447 4.340 -0.002 0.000 0.244 209 R C 0.904 177.216 176.300 0.020 0.000 0.920 209 R CA 0.421 56.519 56.100 -0.003 0.000 1.076 209 R CB 0.806 31.088 30.300 -0.029 0.000 1.119 209 R HN 0.145 nan 8.270 nan 0.000 0.524 210 G N 1.352 110.170 108.800 0.031 0.000 2.179 210 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.257 210 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.257 210 G C 0.349 175.278 174.900 0.048 0.000 1.010 210 G CA 0.286 45.405 45.100 0.032 0.000 0.736 210 G HN 0.444 nan 8.290 nan 0.000 0.513 211 Q N -1.350 118.506 119.800 0.092 0.000 2.157 211 Q HA 0.453 4.792 4.340 -0.002 0.000 0.229 211 Q C 0.177 176.256 176.000 0.131 0.000 0.827 211 Q CA -0.384 55.496 55.803 0.129 0.000 1.055 211 Q CB 0.943 29.803 28.738 0.204 0.000 1.157 211 Q HN 0.440 nan 8.270 nan 0.000 0.482 212 L N 0.594 121.866 121.223 0.081 0.000 2.296 212 L HA 0.416 4.755 4.340 -0.002 0.000 0.286 212 L C -0.693 176.153 176.870 -0.039 0.000 1.023 212 L CA 0.018 54.868 54.840 0.016 0.000 0.812 212 L CB 1.878 43.967 42.059 0.050 0.000 1.223 212 L HN -0.179 nan 8.230 nan 0.000 0.421 213 S N 3.644 119.282 115.700 -0.102 0.000 2.442 213 S HA 0.612 5.081 4.470 -0.002 0.000 0.297 213 S C -0.705 173.794 174.600 -0.170 0.000 1.131 213 S CA -0.525 57.600 58.200 -0.125 0.000 1.092 213 S CB 1.406 64.509 63.200 -0.162 0.000 0.998 213 S HN 0.405 nan 8.310 nan 0.000 0.478 214 V N 4.951 124.798 119.914 -0.110 0.000 2.313 214 V HA 0.334 4.453 4.120 -0.002 0.000 0.278 214 V C -0.221 175.814 176.094 -0.098 0.000 1.017 214 V CA -0.741 61.503 62.300 -0.093 0.000 0.823 214 V CB 1.093 32.937 31.823 0.034 0.000 1.010 214 V HN 0.708 nan 8.190 nan 0.000 0.443 215 E N 4.224 124.265 120.200 -0.265 0.000 2.249 215 E HA 0.413 4.762 4.350 -0.002 0.000 0.280 215 E C -0.366 176.244 176.600 0.017 0.000 1.016 215 E CA -0.776 55.522 56.400 -0.170 0.000 0.830 215 E CB 2.049 31.595 29.700 -0.257 0.000 1.081 215 E HN 0.301 nan 8.360 nan 0.000 0.395 216 I N 2.602 123.200 120.570 0.046 0.000 2.416 216 I HA 0.138 4.307 4.170 -0.002 0.000 0.288 216 I C 0.645 176.905 176.117 0.238 0.000 1.051 216 I CA -0.246 61.122 61.300 0.112 0.000 1.375 216 I CB 0.155 38.151 38.000 -0.006 0.000 1.407 216 I HN 0.434 nan 8.210 nan 0.000 0.516 217 M N 6.156 125.964 119.600 0.346 0.000 2.111 217 M HA 0.417 4.896 4.480 -0.002 0.000 0.351 217 M C 0.609 177.222 176.300 0.521 0.000 1.214 217 M CA -0.364 55.151 55.300 0.359 0.000 1.120 217 M CB 0.433 33.221 32.600 0.313 0.000 1.443 217 M HN 0.732 nan 8.290 nan 0.000 0.429 218 G N 3.865 112.964 108.800 0.497 0.000 2.732 218 G HA2 0.005 3.964 3.960 -0.002 0.000 0.244 218 G HA3 0.005 3.964 3.960 -0.002 0.000 0.244 218 G C 0.669 175.781 174.900 0.354 0.000 1.226 218 G CA -0.580 44.740 45.100 0.367 0.000 0.860 218 G HN 0.955 nan 8.290 nan 0.000 0.583 219 R N 0.138 120.731 120.500 0.154 0.000 2.307 219 R HA 0.055 4.394 4.340 -0.002 0.000 0.199 219 R C 1.855 178.241 176.300 0.143 0.000 1.000 219 R CA 0.797 56.939 56.100 0.070 0.000 1.023 219 R CB -0.182 30.099 30.300 -0.032 0.000 0.908 219 R HN 0.482 nan 8.270 nan 0.000 0.473 220 G N 0.439 109.303 108.800 0.106 0.000 2.598 220 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.215 220 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.215 220 G C -0.179 174.683 174.900 -0.064 0.000 1.131 220 G CA 0.019 45.116 45.100 -0.004 0.000 0.785 220 G HN 0.240 nan 8.290 nan 0.000 0.539 221 Y N 0.089 120.556 120.300 0.279 0.000 2.320 221 Y HA 0.562 5.111 4.550 -0.002 0.000 0.324 221 Y C 0.484 176.631 175.900 0.412 0.000 1.190 221 Y CA -0.929 57.350 58.100 0.298 0.000 1.215 221 Y CB 1.630 40.250 38.460 0.267 0.000 1.221 221 Y HN 0.068 nan 8.280 nan 0.000 0.486 222 A N 2.996 126.115 122.820 0.498 0.000 2.260 222 A HA 0.423 4.742 4.320 -0.002 0.000 0.314 222 A C -1.777 175.882 177.584 0.126 0.000 1.257 222 A CA -0.458 51.760 52.037 0.303 0.000 0.871 222 A CB -0.051 19.066 19.000 0.195 0.000 1.166 222 A HN 0.784 nan 8.150 nan 0.000 0.522 223 W N 5.431 126.530 121.300 -0.334 0.000 2.336 223 W HA 0.611 5.270 4.660 -0.002 0.000 0.315 223 W C -1.898 174.357 176.519 -0.439 0.000 1.016 223 W CA -1.146 55.853 57.345 -0.576 0.000 1.318 223 W CB 0.563 29.465 29.460 -0.930 0.000 1.247 223 W HN 0.520 nan 8.180 nan 0.000 0.414 224 L N 5.698 126.622 121.223 -0.498 0.000 2.331 224 L HA 0.416 4.755 4.340 -0.002 0.000 0.275 224 L C -0.231 176.281 176.870 -0.597 0.000 1.022 224 L CA -0.870 53.629 54.840 -0.569 0.000 0.812 224 L CB 1.555 43.344 42.059 -0.450 0.000 1.257 224 L HN 0.306 nan 8.230 nan 0.000 0.435 225 D N 0.299 120.385 120.400 -0.524 0.000 2.278 225 D HA 0.336 4.976 4.640 -0.002 0.000 0.245 225 D C 0.067 176.242 176.300 -0.207 0.000 1.052 225 D CA -0.358 53.431 54.000 -0.353 0.000 0.834 225 D CB 1.824 42.413 40.800 -0.351 0.000 1.194 225 D HN 0.562 nan 8.370 nan 0.000 0.481 226 T N 0.304 114.780 114.554 -0.130 0.000 3.331 226 T HA 0.389 4.738 4.350 -0.002 0.000 0.282 226 T C 1.052 175.726 174.700 -0.043 0.000 1.010 226 T CA -0.488 61.558 62.100 -0.090 0.000 0.928 226 T CB 0.384 69.203 68.868 -0.083 0.000 1.154 226 T HN 0.333 nan 8.240 nan 0.000 0.516 227 G N 1.729 110.499 108.800 -0.051 0.000 3.434 227 G HA2 0.403 4.362 3.960 -0.002 0.000 0.258 227 G HA3 0.403 4.362 3.960 -0.002 0.000 0.258 227 G C 0.373 175.226 174.900 -0.078 0.000 1.128 227 G CA -0.054 45.023 45.100 -0.039 0.000 0.792 227 G HN 0.687 nan 8.290 nan 0.000 0.539 228 T N -4.533 109.970 114.554 -0.085 0.000 2.906 228 T HA 0.363 4.712 4.350 -0.002 0.000 0.295 228 T C 0.846 175.519 174.700 -0.045 0.000 1.075 228 T CA -0.549 61.470 62.100 -0.136 0.000 1.005 228 T CB 1.653 70.449 68.868 -0.121 0.000 1.136 228 T HN 0.226 nan 8.240 nan 0.000 0.498 229 H N 0.406 119.469 119.070 -0.012 0.000 2.357 229 H HA -0.124 4.431 4.556 -0.002 0.000 0.296 229 H C 1.384 176.703 175.328 -0.016 0.000 1.108 229 H CA 1.797 57.840 56.048 -0.008 0.000 1.273 229 H CB 0.078 29.839 29.762 -0.002 0.000 1.367 229 H HN 0.595 nan 8.280 nan 0.000 0.498 230 D N -0.081 120.374 120.400 0.093 0.000 2.103 230 D HA -0.139 4.501 4.640 -0.002 0.000 0.199 230 D C 2.516 178.817 176.300 0.002 0.000 0.978 230 D CA 1.509 55.531 54.000 0.037 0.000 0.829 230 D CB -0.476 40.333 40.800 0.015 0.000 0.981 230 D HN 0.395 nan 8.370 nan 0.000 0.464 231 S N 0.950 116.636 115.700 -0.024 0.000 2.359 231 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 231 S C 2.090 176.654 174.600 -0.060 0.000 1.035 231 S CA 1.058 59.220 58.200 -0.063 0.000 1.018 231 S CB -0.680 62.462 63.200 -0.097 0.000 0.876 231 S HN 0.231 nan 8.310 nan 0.000 0.448 232 L N 0.390 121.597 121.223 -0.026 0.000 2.131 232 L HA 0.145 4.484 4.340 -0.002 0.000 0.210 232 L C 2.197 179.064 176.870 -0.004 0.000 1.092 232 L CA 1.351 56.181 54.840 -0.017 0.000 0.759 232 L CB -0.802 41.269 42.059 0.020 0.000 0.903 232 L HN 0.305 nan 8.230 nan 0.000 0.435 233 L N -0.250 120.978 121.223 0.009 0.000 2.056 233 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 233 L C 2.520 179.391 176.870 0.001 0.000 1.078 233 L CA 1.619 56.467 54.840 0.013 0.000 0.749 233 L CB -0.951 41.118 42.059 0.016 0.000 0.901 233 L HN 0.410 nan 8.230 nan 0.000 0.433 234 E N -1.033 119.158 120.200 -0.016 0.000 2.106 234 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 234 E C 2.151 178.737 176.600 -0.023 0.000 0.984 234 E CA 1.040 57.429 56.400 -0.019 0.000 0.806 234 E CB -0.055 29.618 29.700 -0.045 0.000 0.750 234 E HN 0.517 nan 8.360 nan 0.000 0.458 235 A N 1.159 123.940 122.820 -0.066 0.000 1.873 235 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 235 A C 2.430 180.006 177.584 -0.014 0.000 1.186 235 A CA 1.630 53.614 52.037 -0.089 0.000 0.616 235 A CB -1.165 17.735 19.000 -0.166 0.000 0.823 235 A HN 0.360 nan 8.150 nan 0.000 0.442 236 G N -0.703 108.097 108.800 -0.001 0.000 2.491 236 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.218 236 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.218 236 G C 1.636 176.513 174.900 -0.038 0.000 1.180 236 G CA 1.536 46.663 45.100 0.045 0.000 0.774 236 G HN 0.542 nan 8.290 nan 0.000 0.562 237 Q N -0.263 119.519 119.800 -0.029 0.000 2.084 237 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 237 Q C 2.106 178.057 176.000 -0.083 0.000 0.978 237 Q CA 1.369 57.128 55.803 -0.075 0.000 0.844 237 Q CB -0.613 28.110 28.738 -0.025 0.000 0.898 237 Q HN 0.460 nan 8.270 nan 0.000 0.426 238 F N -0.140 119.710 119.950 -0.167 0.000 2.069 238 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 238 F C 1.716 177.375 175.800 -0.235 0.000 1.113 238 F CA 1.331 59.220 58.000 -0.186 0.000 1.214 238 F CB -0.192 38.711 39.000 -0.162 0.000 0.978 238 F HN 0.115 nan 8.300 nan 0.000 0.474 239 I N 0.650 121.214 120.570 -0.011 0.000 2.208 239 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 239 I C 2.724 178.649 176.117 -0.320 0.000 1.097 239 I CA 1.480 62.727 61.300 -0.089 0.000 1.363 239 I CB -2.207 35.854 38.000 0.101 0.000 1.051 239 I HN 0.245 nan 8.210 nan 0.000 0.413 240 A N 0.344 122.808 122.820 -0.593 0.000 1.883 240 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 240 A C 2.458 179.757 177.584 -0.476 0.000 1.186 240 A CA 2.528 53.989 52.037 -0.960 0.000 0.624 240 A CB -1.146 17.259 19.000 -0.992 0.000 0.822 240 A HN 0.397 nan 8.150 nan 0.000 0.444 241 T N 0.274 114.602 114.554 -0.376 0.000 2.788 241 T HA -0.061 4.288 4.350 -0.002 0.000 0.268 241 T C 1.791 176.315 174.700 -0.295 0.000 1.044 241 T CA 1.488 63.408 62.100 -0.301 0.000 1.139 241 T CB -0.341 68.346 68.868 -0.302 0.000 0.867 241 T HN 0.360 nan 8.240 nan 0.000 0.454 242 L N 0.430 121.432 121.223 -0.369 0.000 2.072 242 L HA -0.014 4.325 4.340 -0.002 0.000 0.205 242 L C 2.707 179.478 176.870 -0.166 0.000 1.079 242 L CA 1.266 55.920 54.840 -0.310 0.000 0.752 242 L CB -0.447 41.358 42.059 -0.424 0.000 0.906 242 L HN 0.285 nan 8.230 nan 0.000 0.436 243 E N 0.009 120.118 120.200 -0.152 0.000 2.106 243 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 243 E C 1.814 178.384 176.600 -0.050 0.000 0.984 243 E CA 0.861 57.221 56.400 -0.067 0.000 0.806 243 E CB -0.083 29.615 29.700 -0.003 0.000 0.750 243 E HN 0.498 nan 8.360 nan 0.000 0.458 244 N N 0.927 119.580 118.700 -0.079 0.000 2.270 244 N HA -0.121 4.618 4.740 -0.002 0.000 0.181 244 N C 1.897 177.382 175.510 -0.043 0.000 1.016 244 N CA 0.677 53.700 53.050 -0.046 0.000 0.870 244 N CB -0.048 38.409 38.487 -0.050 0.000 0.979 244 N HN 0.013 nan 8.380 nan 0.000 0.431 245 R N 1.695 122.154 120.500 -0.068 0.000 2.073 245 R HA 0.010 4.350 4.340 -0.002 0.000 0.229 245 R C 1.806 178.092 176.300 -0.022 0.000 1.120 245 R CA 1.517 57.586 56.100 -0.052 0.000 0.967 245 R CB -0.233 30.020 30.300 -0.079 0.000 0.862 245 R HN 0.267 nan 8.270 nan 0.000 0.436 246 Q N -1.175 118.617 119.800 -0.014 0.000 2.376 246 Q HA 0.201 4.540 4.340 -0.002 0.000 0.206 246 Q C 0.686 176.707 176.000 0.035 0.000 0.921 246 Q CA 0.520 56.334 55.803 0.018 0.000 0.911 246 Q CB 0.545 29.304 28.738 0.035 0.000 1.032 246 Q HN 0.579 nan 8.270 nan 0.000 0.510 247 G N 1.538 110.353 108.800 0.026 0.000 2.283 247 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.280 247 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.280 247 G C -0.196 174.765 174.900 0.102 0.000 1.029 247 G CA 0.467 45.597 45.100 0.049 0.000 0.840 247 G HN 0.201 nan 8.290 nan 0.000 0.505 248 L N -1.506 119.758 121.223 0.068 0.000 2.333 248 L HA 0.635 4.975 4.340 -0.002 0.000 0.263 248 L C 0.423 177.232 176.870 -0.101 0.000 1.014 248 L CA -1.237 53.676 54.840 0.121 0.000 0.820 248 L CB 1.819 43.968 42.059 0.150 0.000 1.352 248 L HN -0.025 nan 8.230 nan 0.000 0.421 249 K N 0.598 120.845 120.400 -0.254 0.000 2.118 249 K HA 0.583 4.902 4.320 -0.002 0.000 0.254 249 K C -1.203 175.393 176.600 -0.007 0.000 0.961 249 K CA -0.785 55.349 56.287 -0.255 0.000 0.876 249 K CB 2.394 34.518 32.500 -0.626 0.000 1.077 249 K HN 0.174 nan 8.250 nan 0.000 0.440 250 V N 1.816 121.770 119.914 0.067 0.000 2.370 250 V HA 0.309 4.428 4.120 -0.002 0.000 0.279 250 V C 0.250 176.415 176.094 0.119 0.000 1.029 250 V CA -0.231 62.177 62.300 0.180 0.000 0.870 250 V CB 0.671 32.676 31.823 0.304 0.000 0.984 250 V HN 1.024 nan 8.190 nan 0.000 0.451 251 A N 3.419 126.290 122.820 0.084 0.000 2.876 251 A HA -0.193 4.126 4.320 -0.002 0.000 0.287 251 A C 0.431 177.964 177.584 -0.085 0.000 1.455 251 A CA 0.540 52.563 52.037 -0.023 0.000 0.744 251 A CB -1.884 17.047 19.000 -0.115 0.000 1.041 251 A HN 1.503 nan 8.150 nan 0.000 0.500 252 C N 0.706 119.988 119.300 -0.030 0.000 2.225 252 C HA 0.644 5.103 4.460 -0.002 0.000 0.328 252 C C -0.230 174.672 174.990 -0.146 0.000 1.187 252 C CA -1.366 57.643 59.018 -0.015 0.000 1.665 252 C CB -0.139 27.592 27.740 -0.014 0.000 2.253 252 C HN 0.498 nan 8.230 nan 0.000 0.497 253 P HA -0.093 nan 4.420 nan 0.000 0.217 253 P C 1.196 178.130 177.300 -0.609 0.000 1.150 253 P CA 1.520 64.284 63.100 -0.560 0.000 0.832 253 P CB 0.228 31.273 31.700 -1.092 0.000 0.787 254 E N -0.103 119.684 120.200 -0.689 0.000 2.058 254 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 254 E C 2.070 178.558 176.600 -0.186 0.000 0.997 254 E CA 1.350 57.479 56.400 -0.452 0.000 0.801 254 E CB -0.710 28.854 29.700 -0.228 0.000 0.746 254 E HN 0.441 nan 8.360 nan 0.000 0.450 255 E N 0.704 120.827 120.200 -0.129 0.000 2.051 255 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 255 E C 2.048 178.612 176.600 -0.059 0.000 0.991 255 E CA 1.172 57.545 56.400 -0.045 0.000 0.799 255 E CB -0.135 29.570 29.700 0.008 0.000 0.748 255 E HN 0.269 nan 8.360 nan 0.000 0.449 256 I N 1.191 121.688 120.570 -0.121 0.000 2.226 256 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 256 I C 2.679 178.639 176.117 -0.262 0.000 1.100 256 I CA 1.026 62.219 61.300 -0.178 0.000 1.374 256 I CB -0.427 37.481 38.000 -0.155 0.000 1.057 256 I HN 0.218 nan 8.210 nan 0.000 0.413 257 A N 0.219 122.935 122.820 -0.173 0.000 1.908 257 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 257 A C 2.313 179.862 177.584 -0.059 0.000 1.181 257 A CA 1.655 53.644 52.037 -0.081 0.000 0.627 257 A CB -1.000 18.076 19.000 0.126 0.000 0.818 257 A HN 0.512 nan 8.150 nan 0.000 0.445 258 Y N 0.535 120.751 120.300 -0.140 0.000 2.200 258 Y HA -0.142 4.407 4.550 -0.001 0.000 0.290 258 Y C 2.409 178.215 175.900 -0.157 0.000 1.137 258 Y CA 1.829 59.862 58.100 -0.112 0.000 1.163 258 Y CB -0.446 37.950 38.460 -0.107 0.000 0.988 258 Y HN 0.280 nan 8.280 nan 0.000 0.518 259 R N -0.446 119.872 120.500 -0.302 0.000 2.152 259 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 259 R C 1.733 177.788 176.300 -0.409 0.000 1.117 259 R CA 1.251 57.117 56.100 -0.391 0.000 0.981 259 R CB -0.084 30.055 30.300 -0.268 0.000 0.870 259 R HN 0.361 nan 8.270 nan 0.000 0.451 260 Q N 0.361 119.862 119.800 -0.497 0.000 2.360 260 Q HA 0.057 4.396 4.340 -0.002 0.000 0.202 260 Q C -0.090 175.628 176.000 -0.470 0.000 0.915 260 Q CA 0.240 55.647 55.803 -0.660 0.000 0.943 260 Q CB 0.678 28.593 28.738 -1.373 0.000 1.064 260 Q HN 0.223 nan 8.270 nan 0.000 0.511 261 K N -1.180 119.053 120.400 -0.278 0.000 3.160 261 K HA -0.187 4.132 4.320 -0.002 0.000 0.280 261 K C 0.116 176.837 176.600 0.202 0.000 1.154 261 K CA 0.687 56.940 56.287 -0.056 0.000 0.822 261 K CB -1.273 31.206 32.500 -0.035 0.000 1.239 261 K HN 0.239 nan 8.250 nan 0.000 0.489 262 W N 0.537 121.854 121.300 0.029 0.000 2.737 262 W HA 0.266 4.925 4.660 -0.002 0.000 0.262 262 W C 1.228 177.801 176.519 0.090 0.000 1.282 262 W CA 0.345 57.725 57.345 0.058 0.000 1.386 262 W CB -0.111 29.389 29.460 0.066 0.000 1.099 262 W HN 0.242 nan 8.180 nan 0.000 0.621 263 I N -1.170 119.590 120.570 0.317 0.000 2.934 263 I HA 0.533 4.702 4.170 -0.002 0.000 0.306 263 I C -0.370 175.910 176.117 0.271 0.000 1.110 263 I CA -1.189 60.267 61.300 0.260 0.000 1.019 263 I CB 2.121 40.273 38.000 0.254 0.000 1.227 263 I HN -0.264 nan 8.210 nan 0.000 0.434 264 D N 3.067 123.602 120.400 0.225 0.000 2.588 264 D HA 0.573 5.212 4.640 -0.002 0.000 0.268 264 D C 1.060 177.493 176.300 0.222 0.000 1.176 264 D CA -0.280 53.880 54.000 0.265 0.000 1.080 264 D CB 1.013 41.910 40.800 0.161 0.000 1.186 264 D HN 0.669 nan 8.370 nan 0.000 0.619 265 A N -0.295 122.656 122.820 0.218 0.000 1.940 265 A HA 0.031 4.350 4.320 -0.002 0.000 0.219 265 A C 2.143 179.695 177.584 -0.053 0.000 1.176 265 A CA 2.552 54.585 52.037 -0.006 0.000 0.631 265 A CB -1.451 17.584 19.000 0.059 0.000 0.814 265 A HN 0.667 nan 8.150 nan 0.000 0.446 266 A N -1.021 121.808 122.820 0.015 0.000 1.930 266 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 266 A C 2.115 179.705 177.584 0.010 0.000 1.175 266 A CA 1.542 53.584 52.037 0.009 0.000 0.627 266 A CB -0.470 18.546 19.000 0.028 0.000 0.815 266 A HN 0.638 nan 8.150 nan 0.000 0.443 267 Q N -1.146 118.674 119.800 0.034 0.000 2.079 267 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 267 Q C 2.065 178.084 176.000 0.031 0.000 0.974 267 Q CA 1.412 57.248 55.803 0.056 0.000 0.840 267 Q CB -0.277 28.522 28.738 0.103 0.000 0.898 267 Q HN 0.568 nan 8.270 nan 0.000 0.430 268 L N 1.063 122.257 121.223 -0.049 0.000 2.083 268 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 268 L C 2.079 178.895 176.870 -0.089 0.000 1.083 268 L CA 1.965 56.732 54.840 -0.122 0.000 0.752 268 L CB -0.388 41.430 42.059 -0.402 0.000 0.899 268 L HN 0.151 nan 8.230 nan 0.000 0.433 269 E N -0.471 119.674 120.200 -0.091 0.000 2.110 269 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 269 E C 2.263 178.859 176.600 -0.007 0.000 0.988 269 E CA 1.329 57.696 56.400 -0.056 0.000 0.804 269 E CB -0.112 29.557 29.700 -0.051 0.000 0.745 269 E HN 0.415 nan 8.360 nan 0.000 0.458 270 K N -0.117 120.290 120.400 0.012 0.000 2.103 270 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 270 K C 2.005 178.643 176.600 0.063 0.000 1.048 270 K CA 1.339 57.648 56.287 0.037 0.000 0.930 270 K CB -0.082 32.444 32.500 0.045 0.000 0.716 270 K HN 0.236 nan 8.250 nan 0.000 0.444 271 L N -0.360 120.913 121.223 0.085 0.000 2.156 271 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 271 L C 2.462 179.409 176.870 0.129 0.000 1.095 271 L CA 0.781 55.705 54.840 0.141 0.000 0.770 271 L CB -0.474 41.705 42.059 0.201 0.000 0.914 271 L HN 0.164 nan 8.230 nan 0.000 0.439 272 A N 0.494 123.361 122.820 0.078 0.000 1.930 272 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 272 A C 2.609 180.235 177.584 0.071 0.000 1.175 272 A CA 1.463 53.544 52.037 0.073 0.000 0.627 272 A CB -0.558 18.454 19.000 0.019 0.000 0.815 272 A HN 0.361 nan 8.150 nan 0.000 0.443 273 A N 0.794 123.646 122.820 0.053 0.000 1.870 273 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 273 A C 0.248 177.862 177.584 0.051 0.000 1.224 273 A CA 2.207 54.270 52.037 0.043 0.000 0.650 273 A CB -2.013 17.008 19.000 0.035 0.000 0.836 273 A HN 0.463 nan 8.150 nan 0.000 0.454 274 P HA -0.015 nan 4.420 nan 0.000 0.228 274 P C 0.754 178.092 177.300 0.063 0.000 1.151 274 P CA 0.813 63.946 63.100 0.054 0.000 0.770 274 P CB -0.052 31.681 31.700 0.054 0.000 0.786 275 L N -2.142 119.134 121.223 0.088 0.000 2.728 275 L HA 0.299 4.638 4.340 -0.002 0.000 0.238 275 L C 2.121 179.048 176.870 0.096 0.000 1.143 275 L CA 0.010 54.914 54.840 0.105 0.000 0.937 275 L CB -0.525 41.639 42.059 0.177 0.000 1.225 275 L HN -0.137 nan 8.230 nan 0.000 0.507 276 A N 0.653 123.516 122.820 0.071 0.000 1.948 276 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 276 A C 2.198 179.812 177.584 0.050 0.000 1.177 276 A CA 1.699 53.770 52.037 0.056 0.000 0.636 276 A CB -0.239 18.785 19.000 0.039 0.000 0.815 276 A HN 0.337 nan 8.150 nan 0.000 0.449 277 K N -0.068 120.358 120.400 0.045 0.000 2.504 277 K HA -0.037 4.282 4.320 -0.002 0.000 0.195 277 K C 0.217 176.842 176.600 0.041 0.000 1.036 277 K CA 0.737 57.046 56.287 0.036 0.000 0.984 277 K CB -0.118 32.398 32.500 0.027 0.000 0.788 277 K HN 0.869 nan 8.250 nan 0.000 0.488 278 N N -2.789 115.946 118.700 0.058 0.000 2.453 278 N HA 0.189 4.928 4.740 -0.002 0.000 0.290 278 N C 0.903 176.469 175.510 0.093 0.000 1.250 278 N CA -0.635 52.454 53.050 0.066 0.000 0.815 278 N CB 1.050 39.575 38.487 0.064 0.000 1.381 278 N HN -0.158 nan 8.380 nan 0.000 0.510 279 G N -0.813 108.039 108.800 0.087 0.000 2.462 279 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.220 279 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.220 279 G C 0.832 175.818 174.900 0.144 0.000 1.121 279 G CA 0.674 45.830 45.100 0.093 0.000 0.758 279 G HN 0.652 nan 8.290 nan 0.000 0.559 280 Y N 1.359 121.687 120.300 0.047 0.000 2.243 280 Y HA 0.094 4.644 4.550 -0.001 0.000 0.293 280 Y C 2.804 178.787 175.900 0.137 0.000 1.124 280 Y CA 1.358 59.506 58.100 0.082 0.000 1.159 280 Y CB -0.175 38.318 38.460 0.055 0.000 1.008 280 Y HN 0.145 nan 8.280 nan 0.000 0.527 281 G N -0.561 108.418 108.800 0.299 0.000 2.422 281 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 281 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 281 G C 1.400 176.365 174.900 0.109 0.000 1.146 281 G CA 0.851 46.069 45.100 0.197 0.000 0.769 281 G HN 0.414 nan 8.290 nan 0.000 0.547 282 Q N -1.039 118.824 119.800 0.104 0.000 2.061 282 Q HA -0.169 4.170 4.340 -0.002 0.000 0.204 282 Q C 2.203 178.239 176.000 0.061 0.000 0.984 282 Q CA 1.602 57.445 55.803 0.067 0.000 0.846 282 Q CB -0.346 28.434 28.738 0.070 0.000 0.902 282 Q HN 0.605 nan 8.270 nan 0.000 0.421 283 Y N 0.892 121.153 120.300 -0.066 0.000 2.128 283 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 283 Y C 1.705 177.526 175.900 -0.132 0.000 1.154 283 Y CA 1.561 59.590 58.100 -0.120 0.000 1.149 283 Y CB -0.242 38.086 38.460 -0.220 0.000 0.976 283 Y HN 0.048 nan 8.280 nan 0.000 0.505 284 L N -0.111 121.037 121.223 -0.125 0.000 2.083 284 L HA -0.253 4.087 4.340 -0.002 0.000 0.209 284 L C 2.471 179.200 176.870 -0.235 0.000 1.083 284 L CA 1.649 56.354 54.840 -0.225 0.000 0.752 284 L CB -0.579 41.448 42.059 -0.052 0.000 0.899 284 L HN 0.157 nan 8.230 nan 0.000 0.433 285 K N 0.019 120.336 120.400 -0.138 0.000 2.057 285 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 285 K C 2.254 178.761 176.600 -0.155 0.000 1.049 285 K CA 1.344 57.558 56.287 -0.122 0.000 0.931 285 K CB -0.173 32.291 32.500 -0.060 0.000 0.714 285 K HN 0.172 nan 8.250 nan 0.000 0.440 286 R N 1.298 121.694 120.500 -0.173 0.000 2.120 286 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 286 R C 2.007 178.174 176.300 -0.223 0.000 1.123 286 R CA 0.943 56.940 56.100 -0.172 0.000 0.975 286 R CB -0.168 30.045 30.300 -0.144 0.000 0.866 286 R HN 0.146 nan 8.270 nan 0.000 0.446 287 L N 0.599 121.624 121.223 -0.331 0.000 2.362 287 L HA -0.129 4.210 4.340 -0.002 0.000 0.219 287 L C 2.019 178.784 176.870 -0.174 0.000 1.134 287 L CA 0.629 55.294 54.840 -0.292 0.000 0.807 287 L CB -0.183 41.657 42.059 -0.365 0.000 0.927 287 L HN 0.334 nan 8.230 nan 0.000 0.447 288 L N -0.558 120.546 121.223 -0.198 0.000 2.217 288 L HA -0.097 4.242 4.340 -0.002 0.000 0.211 288 L C 2.045 178.875 176.870 -0.066 0.000 1.107 288 L CA 1.591 56.340 54.840 -0.150 0.000 0.783 288 L CB -0.371 41.586 42.059 -0.170 0.000 0.919 288 L HN 0.435 nan 8.230 nan 0.000 0.442 289 T N -5.441 109.067 114.554 -0.077 0.000 3.043 289 T HA 0.148 4.497 4.350 -0.002 0.000 0.272 289 T C 0.370 175.033 174.700 -0.061 0.000 0.990 289 T CA -0.362 61.705 62.100 -0.055 0.000 0.897 289 T CB 0.475 69.313 68.868 -0.050 0.000 1.111 289 T HN 0.091 nan 8.240 nan 0.000 0.529 290 E N 1.549 121.700 120.200 -0.083 0.000 2.179 290 E HA 0.398 4.747 4.350 -0.002 0.000 0.275 290 E C -1.025 175.499 176.600 -0.126 0.000 0.945 290 E CA -0.516 55.825 56.400 -0.097 0.000 0.792 290 E CB 1.328 30.964 29.700 -0.107 0.000 1.125 290 E HN 0.071 nan 8.360 nan 0.000 0.397 291 T N 3.149 117.602 114.554 -0.168 0.000 2.729 291 T HA 0.252 4.601 4.350 -0.002 0.000 0.296 291 T C -0.548 173.892 174.700 -0.433 0.000 0.928 291 T CA -0.371 61.554 62.100 -0.292 0.000 1.045 291 T CB 0.539 69.223 68.868 -0.306 0.000 0.902 291 T HN 0.148 nan 8.240 nan 0.000 0.500 292 V N 5.420 125.109 119.914 -0.374 0.000 2.409 292 V HA 0.378 4.497 4.120 -0.002 0.000 0.291 292 V C -0.486 175.421 176.094 -0.311 0.000 1.020 292 V CA -1.051 61.069 62.300 -0.300 0.000 0.848 292 V CB 0.522 32.265 31.823 -0.132 0.000 0.990 292 V HN 0.798 nan 8.190 nan 0.000 0.430 293 Y N 0.000 120.301 120.300 0.002 0.000 2.660 293 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 293 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758