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 2q0e_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSK DLHTRHVDAT YRLVLDCVAA VDPLMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRRTRV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.307 177.300 0.012 0.000 1.155 3 P CA 0.000 63.107 63.100 0.011 0.000 0.800 3 P CB 0.000 31.704 31.700 0.007 0.000 0.726 4 S N 1.339 117.044 115.700 0.008 0.000 2.573 4 S HA 0.231 4.702 4.470 0.003 0.000 0.277 4 S C -1.582 173.022 174.600 0.007 0.000 1.346 4 S CA -0.501 57.704 58.200 0.008 0.000 1.034 4 S CB 0.307 63.510 63.200 0.005 0.000 0.879 4 S HN 0.209 nan 8.310 nan 0.000 0.528 5 P HA -0.175 nan 4.420 nan 0.000 0.217 5 P C 1.575 178.876 177.300 0.001 0.000 1.151 5 P CA 2.123 65.229 63.100 0.011 0.000 0.849 5 P CB -0.252 31.460 31.700 0.020 0.000 0.787 6 A N -0.873 121.947 122.820 -0.001 0.000 1.877 6 A HA -0.160 4.161 4.320 0.003 0.000 0.216 6 A C 2.360 179.936 177.584 -0.013 0.000 1.186 6 A CA 1.857 53.890 52.037 -0.007 0.000 0.620 6 A CB -1.642 17.355 19.000 -0.005 0.000 0.822 6 A HN 0.019 nan 8.150 nan 0.000 0.443 7 V N -0.098 119.810 119.914 -0.010 0.000 2.233 7 V HA -0.283 3.839 4.120 0.003 0.000 0.247 7 V C 2.623 178.706 176.094 -0.018 0.000 1.050 7 V CA 2.242 64.535 62.300 -0.012 0.000 1.010 7 V CB -0.973 30.846 31.823 -0.007 0.000 0.637 7 V HN 0.390 nan 8.190 nan 0.000 0.444 8 V N 0.875 120.779 119.914 -0.017 0.000 2.287 8 V HA -0.238 3.884 4.120 0.003 0.000 0.248 8 V C 2.658 178.733 176.094 -0.032 0.000 1.053 8 V CA 2.296 64.581 62.300 -0.025 0.000 1.027 8 V CB -1.727 30.084 31.823 -0.021 0.000 0.646 8 V HN 0.621 nan 8.190 nan 0.000 0.447 9 G N -0.338 108.445 108.800 -0.028 0.000 2.491 9 G HA2 -0.296 3.665 3.960 0.003 0.000 0.218 9 G HA3 -0.296 3.665 3.960 0.003 0.000 0.218 9 G C 1.765 176.633 174.900 -0.053 0.000 1.180 9 G CA 1.072 46.148 45.100 -0.040 0.000 0.774 9 G HN 0.424 nan 8.290 nan 0.000 0.562 10 R N 0.481 120.955 120.500 -0.043 0.000 2.081 10 R HA -0.080 4.262 4.340 0.003 0.000 0.235 10 R C 3.159 179.432 176.300 -0.046 0.000 1.131 10 R CA 1.651 57.724 56.100 -0.045 0.000 0.960 10 R CB -0.329 29.951 30.300 -0.033 0.000 0.856 10 R HN 0.541 nan 8.270 nan 0.000 0.436 11 S N 1.034 116.708 115.700 -0.043 0.000 2.383 11 S HA -0.092 4.379 4.470 0.003 0.000 0.227 11 S C 2.090 176.650 174.600 -0.066 0.000 1.026 11 S CA 0.825 58.995 58.200 -0.050 0.000 0.981 11 S CB -0.439 62.734 63.200 -0.045 0.000 0.818 11 S HN 0.189 nan 8.310 nan 0.000 0.472 12 L N 1.167 122.355 121.223 -0.057 0.000 2.017 12 L HA -0.076 4.266 4.340 0.003 0.000 0.208 12 L C 2.670 179.540 176.870 -0.000 0.000 1.073 12 L CA 1.069 55.885 54.840 -0.039 0.000 0.745 12 L CB -0.793 41.267 42.059 0.003 0.000 0.894 12 L HN 0.224 nan 8.230 nan 0.000 0.432 13 V N 0.160 120.043 119.914 -0.051 0.000 2.343 13 V HA -0.294 3.828 4.120 0.003 0.000 0.247 13 V C 2.233 178.308 176.094 -0.032 0.000 1.051 13 V CA 2.148 64.395 62.300 -0.089 0.000 1.036 13 V CB -0.819 30.913 31.823 -0.151 0.000 0.654 13 V HN 0.528 nan 8.190 nan 0.000 0.451 14 N N 0.977 119.652 118.700 -0.042 0.000 2.149 14 N HA -0.186 4.556 4.740 0.003 0.000 0.188 14 N C 1.915 177.398 175.510 -0.045 0.000 1.019 14 N CA 1.797 54.827 53.050 -0.034 0.000 0.857 14 N CB -0.231 38.233 38.487 -0.039 0.000 0.997 14 N HN 0.581 nan 8.380 nan 0.000 0.426 15 S N -1.573 114.063 115.700 -0.106 0.000 2.453 15 S HA -0.027 4.445 4.470 0.003 0.000 0.231 15 S C 1.547 175.993 174.600 -0.257 0.000 1.005 15 S CA 0.493 58.564 58.200 -0.215 0.000 0.949 15 S CB -0.649 62.346 63.200 -0.341 0.000 0.774 15 S HN 0.353 nan 8.310 nan 0.000 0.510 16 F N 2.732 122.683 119.950 0.003 0.000 2.765 16 F HA 0.291 4.820 4.527 0.003 0.000 0.302 16 F C 2.175 178.064 175.800 0.149 0.000 1.111 16 F CA -0.147 57.916 58.000 0.105 0.000 1.359 16 F CB 0.030 39.090 39.000 0.101 0.000 1.097 16 F HN 0.236 nan 8.300 nan 0.000 0.577 17 K N 0.474 120.989 120.400 0.192 0.000 2.074 17 K HA -0.282 4.040 4.320 0.003 0.000 0.209 17 K C 1.704 178.392 176.600 0.148 0.000 1.048 17 K CA 1.779 58.147 56.287 0.135 0.000 0.926 17 K CB -0.598 31.937 32.500 0.059 0.000 0.713 17 K HN 0.329 nan 8.250 nan 0.000 0.444 18 Q N -0.213 119.674 119.800 0.144 0.000 2.124 18 Q HA -0.142 4.199 4.340 0.003 0.000 0.202 18 Q C 2.015 178.123 176.000 0.180 0.000 0.977 18 Q CA 1.654 57.533 55.803 0.127 0.000 0.850 18 Q CB -0.151 28.647 28.738 0.101 0.000 0.901 18 Q HN 0.459 nan 8.270 nan 0.000 0.429 19 F N 0.555 120.606 119.950 0.168 0.000 2.134 19 F HA -0.178 4.350 4.527 0.003 0.000 0.299 19 F C 1.852 177.759 175.800 0.178 0.000 1.097 19 F CA 1.298 59.421 58.000 0.205 0.000 1.264 19 F CB 0.060 39.294 39.000 0.390 0.000 1.001 19 F HN -0.088 nan 8.300 nan 0.000 0.479 20 V N -2.468 117.592 119.914 0.242 0.000 3.573 20 V HA -0.023 4.099 4.120 0.003 0.000 0.270 20 V C 2.054 178.166 176.094 0.029 0.000 1.221 20 V CA 1.117 63.487 62.300 0.116 0.000 1.163 20 V CB -0.898 31.087 31.823 0.269 0.000 0.847 20 V HN 0.271 nan 8.190 nan 0.000 0.468 21 S N -0.161 115.553 115.700 0.023 0.000 2.338 21 S HA -0.049 4.422 4.470 0.003 0.000 0.218 21 S C 1.262 175.845 174.600 -0.028 0.000 1.032 21 S CA 1.096 59.300 58.200 0.007 0.000 0.999 21 S CB -0.100 63.110 63.200 0.017 0.000 0.905 21 S HN 0.683 nan 8.310 nan 0.000 0.439 22 K N 1.561 121.921 120.400 -0.068 0.000 2.149 22 K HA 0.054 4.376 4.320 0.003 0.000 0.245 22 K C -0.461 176.088 176.600 -0.086 0.000 1.024 22 K CA -0.147 56.094 56.287 -0.076 0.000 0.899 22 K CB 0.346 32.790 32.500 -0.092 0.000 1.038 22 K HN 0.283 nan 8.250 nan 0.000 0.496 23 D N 1.154 121.533 120.400 -0.034 0.000 2.304 23 D HA 0.050 4.692 4.640 0.003 0.000 0.250 23 D C 1.017 177.358 176.300 0.067 0.000 1.107 23 D CA -0.380 53.634 54.000 0.023 0.000 0.885 23 D CB 0.617 41.463 40.800 0.076 0.000 1.192 23 D HN 0.485 nan 8.370 nan 0.000 0.436 24 L N 0.517 121.741 121.223 0.001 0.000 2.446 24 L HA 0.245 4.586 4.340 0.003 0.000 0.219 24 L C 1.321 178.164 176.870 -0.044 0.000 1.116 24 L CA -0.311 54.512 54.840 -0.027 0.000 0.844 24 L CB -0.729 41.321 42.059 -0.016 0.000 0.970 24 L HN 0.509 nan 8.230 nan 0.000 0.457 25 H N 2.002 120.833 119.070 -0.399 0.000 3.092 25 H HA -0.050 4.507 4.556 0.002 0.000 0.332 25 H C 0.354 175.276 175.328 -0.677 0.000 1.029 25 H CA 1.319 56.828 56.048 -0.897 0.000 1.376 25 H CB 1.106 30.398 29.762 -0.783 0.000 1.329 25 H HN 0.136 nan 8.280 nan 0.000 0.598 26 T N 5.129 119.512 114.554 -0.285 0.000 3.169 26 T HA 0.013 4.364 4.350 0.003 0.000 0.250 26 T C 2.007 176.665 174.700 -0.070 0.000 1.111 26 T CA -0.151 61.889 62.100 -0.100 0.000 1.010 26 T CB 0.140 69.011 68.868 0.005 0.000 0.984 26 T HN 0.505 nan 8.240 nan 0.000 0.537 27 R N 1.052 121.571 120.500 0.031 0.000 2.153 27 R HA -0.208 4.133 4.340 0.003 0.000 0.252 27 R C 1.709 177.967 176.300 -0.069 0.000 1.158 27 R CA 1.839 57.885 56.100 -0.090 0.000 0.975 27 R CB -0.252 29.837 30.300 -0.352 0.000 0.871 27 R HN 0.655 nan 8.270 nan 0.000 0.450 28 H N -1.597 117.498 119.070 0.042 0.000 2.495 28 H HA -0.025 4.532 4.556 0.003 0.000 0.287 28 H C 1.937 177.273 175.328 0.014 0.000 1.033 28 H CA 0.774 56.843 56.048 0.035 0.000 1.307 28 H CB 0.263 30.075 29.762 0.085 0.000 1.401 28 H HN 0.018 nan 8.280 nan 0.000 0.555 29 V N 1.097 121.040 119.914 0.048 0.000 2.719 29 V HA -0.176 3.945 4.120 0.003 0.000 0.252 29 V C 1.461 177.613 176.094 0.096 0.000 1.065 29 V CA 1.359 63.664 62.300 0.009 0.000 1.086 29 V CB -0.188 31.579 31.823 -0.093 0.000 0.700 29 V HN 0.425 nan 8.190 nan 0.000 0.467 30 D N 1.244 121.682 120.400 0.063 0.000 2.133 30 D HA -0.199 4.443 4.640 0.003 0.000 0.195 30 D C 2.214 178.590 176.300 0.125 0.000 0.997 30 D CA 1.862 55.903 54.000 0.068 0.000 0.840 30 D CB -0.298 40.512 40.800 0.017 0.000 0.947 30 D HN 0.470 nan 8.370 nan 0.000 0.452 31 A N 0.248 123.129 122.820 0.102 0.000 1.854 31 A HA -0.132 4.190 4.320 0.003 0.000 0.214 31 A C 2.362 180.001 177.584 0.091 0.000 1.192 31 A CA 2.220 54.314 52.037 0.095 0.000 0.611 31 A CB -1.000 18.055 19.000 0.091 0.000 0.832 31 A HN 0.250 nan 8.150 nan 0.000 0.442 32 T N -1.088 113.522 114.554 0.092 0.000 2.665 32 T HA -0.274 4.077 4.350 0.003 0.000 0.268 32 T C 1.785 176.421 174.700 -0.107 0.000 1.035 32 T CA 1.861 63.980 62.100 0.032 0.000 1.151 32 T CB -0.630 68.281 68.868 0.071 0.000 0.862 32 T HN 0.541 nan 8.240 nan 0.000 0.438 33 Y N 2.083 122.323 120.300 -0.100 0.000 2.114 33 Y HA -0.221 4.330 4.550 0.003 0.000 0.282 33 Y C 2.656 178.423 175.900 -0.223 0.000 1.165 33 Y CA 1.460 59.439 58.100 -0.202 0.000 1.148 33 Y CB -0.155 38.298 38.460 -0.010 0.000 0.972 33 Y HN 0.012 nan 8.280 nan 0.000 0.504 34 R N -0.205 120.325 120.500 0.051 0.000 2.075 34 R HA -0.139 4.203 4.340 0.003 0.000 0.232 34 R C 2.323 178.571 176.300 -0.087 0.000 1.126 34 R CA 1.618 57.721 56.100 0.005 0.000 0.963 34 R CB -0.472 29.873 30.300 0.076 0.000 0.858 34 R HN 0.401 nan 8.270 nan 0.000 0.435 35 L N 0.187 121.374 121.223 -0.059 0.000 2.012 35 L HA -0.215 4.127 4.340 0.003 0.000 0.210 35 L C 2.388 179.192 176.870 -0.110 0.000 1.073 35 L CA 1.257 56.088 54.840 -0.015 0.000 0.748 35 L CB -0.493 41.623 42.059 0.094 0.000 0.891 35 L HN 0.060 nan 8.230 nan 0.000 0.431 36 V N -0.409 119.314 119.914 -0.319 0.000 2.358 36 V HA -0.277 3.844 4.120 0.003 0.000 0.246 36 V C 2.337 178.208 176.094 -0.371 0.000 1.047 36 V CA 1.461 63.498 62.300 -0.438 0.000 1.035 36 V CB -0.437 30.789 31.823 -0.995 0.000 0.658 36 V HN 0.300 nan 8.190 nan 0.000 0.452 37 L N 0.361 121.311 121.223 -0.456 0.000 2.131 37 L HA -0.160 4.182 4.340 0.003 0.000 0.210 37 L C 2.047 178.821 176.870 -0.160 0.000 1.092 37 L CA 1.873 56.516 54.840 -0.328 0.000 0.759 37 L CB -0.909 40.927 42.059 -0.370 0.000 0.903 37 L HN 0.305 nan 8.230 nan 0.000 0.435 38 D N -0.793 119.534 120.400 -0.121 0.000 2.103 38 D HA -0.231 4.411 4.640 0.003 0.000 0.190 38 D C 2.303 178.572 176.300 -0.052 0.000 0.997 38 D CA 2.006 55.970 54.000 -0.061 0.000 0.833 38 D CB -0.587 40.195 40.800 -0.029 0.000 0.961 38 D HN 0.437 nan 8.370 nan 0.000 0.447 39 C N 0.253 119.525 119.300 -0.047 0.000 2.432 39 C HA -0.085 4.376 4.460 0.003 0.000 0.277 39 C C 2.984 177.954 174.990 -0.034 0.000 1.249 39 C CA 0.180 59.184 59.018 -0.023 0.000 1.725 39 C CB -0.958 26.789 27.740 0.012 0.000 2.028 39 C HN 0.175 nan 8.230 nan 0.000 0.477 40 V N 1.786 121.661 119.914 -0.065 0.000 2.282 40 V HA -0.277 3.845 4.120 0.003 0.000 0.249 40 V C 2.789 178.867 176.094 -0.028 0.000 1.057 40 V CA 2.371 64.641 62.300 -0.051 0.000 1.032 40 V CB -1.434 30.337 31.823 -0.086 0.000 0.645 40 V HN 0.618 nan 8.190 nan 0.000 0.447 41 A N 0.065 122.862 122.820 -0.038 0.000 1.917 41 A HA -0.196 4.125 4.320 0.003 0.000 0.219 41 A C 2.414 179.992 177.584 -0.011 0.000 1.182 41 A CA 2.309 54.334 52.037 -0.020 0.000 0.633 41 A CB -0.852 18.134 19.000 -0.025 0.000 0.819 41 A HN 0.643 nan 8.150 nan 0.000 0.448 42 A N -0.886 121.925 122.820 -0.016 0.000 2.019 42 A HA 0.050 4.372 4.320 0.003 0.000 0.219 42 A C 2.156 179.739 177.584 -0.002 0.000 1.164 42 A CA 1.782 53.812 52.037 -0.011 0.000 0.644 42 A CB -0.601 18.389 19.000 -0.017 0.000 0.805 42 A HN 0.399 nan 8.150 nan 0.000 0.449 43 V N -0.565 119.351 119.914 0.003 0.000 2.446 43 V HA 0.039 4.161 4.120 0.003 0.000 0.244 43 V C 0.409 176.516 176.094 0.021 0.000 1.039 43 V CA 1.579 63.887 62.300 0.013 0.000 1.045 43 V CB -0.189 31.644 31.823 0.017 0.000 0.681 43 V HN 0.628 nan 8.190 nan 0.000 0.459 44 D N -1.293 119.120 120.400 0.021 0.000 2.369 44 D HA 0.156 4.798 4.640 0.003 0.000 0.212 44 D C -2.415 173.899 176.300 0.023 0.000 1.326 44 D CA -0.980 53.037 54.000 0.029 0.000 0.933 44 D CB 2.026 42.856 40.800 0.050 0.000 1.516 44 D HN 0.019 nan 8.370 nan 0.000 0.557 45 P HA -0.020 nan 4.420 nan 0.000 0.230 45 P C 1.204 178.518 177.300 0.023 0.000 1.158 45 P CA 0.081 63.189 63.100 0.014 0.000 0.769 45 P CB 0.623 32.328 31.700 0.009 0.000 0.807 46 L N -1.742 119.499 121.223 0.030 0.000 2.592 46 L HA 0.266 4.607 4.340 0.003 0.000 0.227 46 L C 1.345 178.249 176.870 0.056 0.000 1.127 46 L CA -0.061 54.801 54.840 0.038 0.000 0.884 46 L CB -1.293 40.784 42.059 0.031 0.000 1.065 46 L HN 0.111 nan 8.230 nan 0.000 0.457 47 M N 0.557 120.195 119.600 0.062 0.000 2.235 47 M HA 0.214 4.696 4.480 0.003 0.000 0.351 47 M C 0.114 176.473 176.300 0.098 0.000 1.178 47 M CA -0.064 55.290 55.300 0.091 0.000 1.143 47 M CB 0.649 33.305 32.600 0.094 0.000 1.530 47 M HN -0.031 nan 8.290 nan 0.000 0.461 48 R N 3.148 123.741 120.500 0.155 0.000 2.500 48 R HA 0.535 4.877 4.340 0.003 0.000 0.277 48 R C -1.229 175.210 176.300 0.232 0.000 1.026 48 R CA -0.859 55.373 56.100 0.221 0.000 1.058 48 R CB 0.660 31.200 30.300 0.400 0.000 1.078 48 R HN 0.569 nan 8.270 nan 0.000 0.509 49 L N 2.368 123.696 121.223 0.176 0.000 2.305 49 L HA 0.414 4.756 4.340 0.003 0.000 0.284 49 L C -1.453 175.622 176.870 0.341 0.000 1.013 49 L CA -0.572 54.352 54.840 0.140 0.000 0.819 49 L CB 0.823 42.693 42.059 -0.315 0.000 1.227 49 L HN 0.380 nan 8.230 nan 0.000 0.417 50 Y N 2.113 122.593 120.300 0.301 0.000 2.509 50 Y HA 0.679 5.230 4.550 0.003 0.000 0.341 50 Y C 0.427 176.611 175.900 0.473 0.000 1.038 50 Y CA -0.704 57.608 58.100 0.354 0.000 1.089 50 Y CB 2.274 40.866 38.460 0.219 0.000 1.241 50 Y HN 0.529 nan 8.280 nan 0.000 0.468 51 T N 4.233 119.078 114.554 0.485 0.000 2.895 51 T HA 0.683 5.035 4.350 0.003 0.000 0.283 51 T C -1.006 173.895 174.700 0.335 0.000 1.014 51 T CA -0.456 61.813 62.100 0.281 0.000 1.037 51 T CB 0.739 69.679 68.868 0.120 0.000 1.006 51 T HN 0.483 nan 8.240 nan 0.000 0.468 52 F N -1.369 118.558 119.950 -0.038 0.000 3.215 52 F HA 0.824 5.352 4.527 0.003 0.000 0.326 52 F C 0.324 176.081 175.800 -0.071 0.000 1.189 52 F CA -0.430 57.553 58.000 -0.029 0.000 0.905 52 F CB 0.440 39.436 39.000 -0.007 0.000 1.485 52 F HN 1.037 nan 8.300 nan 0.000 0.508 53 G N 0.732 109.530 108.800 -0.003 0.000 2.632 53 G HA2 -0.027 3.934 3.960 0.003 0.000 0.224 53 G HA3 -0.027 3.934 3.960 0.003 0.000 0.224 53 G C 0.661 175.512 174.900 -0.081 0.000 1.341 53 G CA 0.872 45.902 45.100 -0.116 0.000 0.880 53 G HN 2.070 nan 8.290 nan 0.000 0.566 54 S N -1.530 114.115 115.700 -0.091 0.000 2.383 54 S HA -0.136 4.335 4.470 0.003 0.000 0.229 54 S C 2.274 176.854 174.600 -0.033 0.000 1.030 54 S CA 2.747 60.869 58.200 -0.129 0.000 1.002 54 S CB -0.860 62.345 63.200 0.009 0.000 0.829 54 S HN 1.390 nan 8.310 nan 0.000 0.467 55 T N 2.074 116.640 114.554 0.019 0.000 2.653 55 T HA -0.102 4.249 4.350 0.003 0.000 0.268 55 T C 1.800 176.513 174.700 0.021 0.000 1.035 55 T CA 1.813 63.941 62.100 0.047 0.000 1.154 55 T CB -0.612 68.223 68.868 -0.054 0.000 0.862 55 T HN 0.340 nan 8.240 nan 0.000 0.441 56 V N 0.588 120.500 119.914 -0.004 0.000 2.346 56 V HA -0.077 4.045 4.120 0.003 0.000 0.244 56 V C 2.611 178.724 176.094 0.031 0.000 1.037 56 V CA 0.978 63.295 62.300 0.028 0.000 1.029 56 V CB -0.485 31.381 31.823 0.071 0.000 0.663 56 V HN 0.300 nan 8.190 nan 0.000 0.454 57 V N -0.664 119.239 119.914 -0.018 0.000 2.287 57 V HA -0.287 3.834 4.120 0.003 0.000 0.248 57 V C 2.227 178.298 176.094 -0.039 0.000 1.053 57 V CA 2.262 64.541 62.300 -0.036 0.000 1.027 57 V CB -0.747 30.949 31.823 -0.212 0.000 0.646 57 V HN 0.552 nan 8.190 nan 0.000 0.447 58 Y N 0.206 120.489 120.300 -0.029 0.000 2.448 58 Y HA 0.369 4.921 4.550 0.003 0.000 0.289 58 Y C 2.183 178.011 175.900 -0.119 0.000 1.114 58 Y CA 0.225 58.234 58.100 -0.152 0.000 1.235 58 Y CB -0.691 37.649 38.460 -0.200 0.000 1.045 58 Y HN 0.343 nan 8.280 nan 0.000 0.554 59 G N 0.405 109.250 108.800 0.074 0.000 2.162 59 G HA2 -0.228 3.733 3.960 0.003 0.000 0.260 59 G HA3 -0.228 3.733 3.960 0.003 0.000 0.260 59 G C 0.077 174.992 174.900 0.024 0.000 0.976 59 G CA 0.457 45.557 45.100 -0.001 0.000 0.655 59 G HN 0.591 nan 8.290 nan 0.000 0.533 60 V N -3.184 116.792 119.914 0.103 0.000 2.914 60 V HA 0.877 4.998 4.120 0.003 0.000 0.314 60 V C -0.393 175.831 176.094 0.216 0.000 1.084 60 V CA -1.149 61.239 62.300 0.146 0.000 0.963 60 V CB 2.155 34.011 31.823 0.055 0.000 1.025 60 V HN 0.703 nan 8.190 nan 0.000 0.432 61 H N 1.428 120.555 119.070 0.095 0.000 2.638 61 H HA 0.576 5.133 4.556 0.002 0.000 0.303 61 H C -0.209 175.213 175.328 0.157 0.000 1.034 61 H CA -0.180 55.939 56.048 0.118 0.000 1.225 61 H CB 0.999 30.828 29.762 0.111 0.000 1.394 61 H HN 0.900 nan 8.280 nan 0.000 0.477 62 E N 3.237 123.359 120.200 -0.131 0.000 2.343 62 E HA 0.118 4.470 4.350 0.003 0.000 0.269 62 E C -0.188 176.285 176.600 -0.211 0.000 1.047 62 E CA -0.807 55.593 56.400 0.000 0.000 0.874 62 E CB 1.022 30.791 29.700 0.115 0.000 1.033 62 E HN 0.368 nan 8.360 nan 0.000 0.409 63 K N 1.121 121.507 120.400 -0.024 0.000 2.298 63 K HA 0.126 4.447 4.320 0.003 0.000 0.280 63 K C 0.505 177.103 176.600 -0.002 0.000 1.032 63 K CA 0.728 56.992 56.287 -0.039 0.000 0.958 63 K CB 0.848 33.359 32.500 0.017 0.000 0.978 63 K HN 0.763 nan 8.250 nan 0.000 0.472 64 G N 2.327 111.117 108.800 -0.017 0.000 2.179 64 G HA2 -0.218 3.743 3.960 0.003 0.000 0.260 64 G HA3 -0.218 3.743 3.960 0.003 0.000 0.260 64 G C -0.275 174.627 174.900 0.003 0.000 0.977 64 G CA 0.388 45.486 45.100 -0.004 0.000 0.641 64 G HN 0.562 nan 8.290 nan 0.000 0.533 65 S N 1.479 117.178 115.700 -0.002 0.000 2.475 65 S HA 0.551 5.022 4.470 0.003 0.000 0.298 65 S C 0.182 174.835 174.600 0.088 0.000 1.119 65 S CA -0.221 57.999 58.200 0.033 0.000 1.085 65 S CB 1.799 65.027 63.200 0.048 0.000 1.028 65 S HN 0.573 nan 8.310 nan 0.000 0.489 66 D N 1.292 121.731 120.400 0.066 0.000 2.414 66 D HA 0.292 4.933 4.640 0.003 0.000 0.259 66 D C -0.108 176.230 176.300 0.063 0.000 1.269 66 D CA -0.438 53.605 54.000 0.072 0.000 1.028 66 D CB 0.140 40.947 40.800 0.012 0.000 1.093 66 D HN 0.198 nan 8.370 nan 0.000 0.545 67 V N -0.275 119.622 119.914 -0.029 0.000 2.630 67 V HA 0.274 4.396 4.120 0.003 0.000 0.305 67 V C -0.216 175.579 176.094 -0.499 0.000 1.046 67 V CA -0.820 61.277 62.300 -0.338 0.000 0.934 67 V CB 1.640 33.142 31.823 -0.535 0.000 1.003 67 V HN 0.475 nan 8.190 nan 0.000 0.451 68 D N 3.118 123.050 120.400 -0.779 0.000 2.303 68 D HA 0.505 5.147 4.640 0.003 0.000 0.236 68 D C -1.001 174.697 176.300 -1.003 0.000 1.068 68 D CA 0.128 53.556 54.000 -0.953 0.000 0.830 68 D CB 1.814 41.658 40.800 -1.593 0.000 1.109 68 D HN 0.283 nan 8.370 nan 0.000 0.496 69 F N 0.752 120.629 119.950 -0.123 0.000 2.522 69 F HA 0.476 5.004 4.527 0.003 0.000 0.324 69 F C 0.189 176.222 175.800 0.388 0.000 1.077 69 F CA -1.121 56.956 58.000 0.128 0.000 0.944 69 F CB 2.214 41.219 39.000 0.008 0.000 1.175 69 F HN -0.033 nan 8.300 nan 0.000 0.468 70 V N 3.220 123.506 119.914 0.619 0.000 2.789 70 V HA 0.634 4.756 4.120 0.003 0.000 0.311 70 V C -1.448 174.805 176.094 0.265 0.000 1.073 70 V CA -0.713 61.811 62.300 0.374 0.000 0.921 70 V CB 2.293 34.238 31.823 0.203 0.000 1.009 70 V HN 0.510 nan 8.190 nan 0.000 0.426 71 V N 7.632 127.633 119.914 0.145 0.000 2.407 71 V HA 0.528 4.649 4.120 0.003 0.000 0.278 71 V C -0.146 176.049 176.094 0.168 0.000 1.037 71 V CA -0.243 62.129 62.300 0.121 0.000 0.900 71 V CB 1.308 33.147 31.823 0.026 0.000 0.983 71 V HN 0.705 nan 8.190 nan 0.000 0.459 72 L N 4.727 126.074 121.223 0.206 0.000 2.381 72 L HA 0.590 4.931 4.340 0.003 0.000 0.268 72 L C -0.085 176.886 176.870 0.168 0.000 0.997 72 L CA -0.731 54.216 54.840 0.178 0.000 0.818 72 L CB 2.243 44.293 42.059 -0.015 0.000 1.310 72 L HN 0.491 nan 8.230 nan 0.000 0.416 73 N N 1.363 120.128 118.700 0.108 0.000 2.483 73 N HA 0.108 4.850 4.740 0.003 0.000 0.269 73 N C 0.690 176.211 175.510 0.019 0.000 1.209 73 N CA -0.243 52.831 53.050 0.040 0.000 0.969 73 N CB 1.737 40.188 38.487 -0.061 0.000 1.173 73 N HN 0.580 nan 8.380 nan 0.000 0.475 74 K N 0.405 120.821 120.400 0.028 0.000 2.059 74 K HA -0.219 4.102 4.320 0.003 0.000 0.212 74 K C 1.445 178.041 176.600 -0.006 0.000 1.050 74 K CA 2.249 58.551 56.287 0.026 0.000 0.927 74 K CB -0.281 32.234 32.500 0.025 0.000 0.714 74 K HN 0.738 nan 8.250 nan 0.000 0.447 75 T N -0.550 113.987 114.554 -0.029 0.000 2.788 75 T HA -0.133 4.219 4.350 0.003 0.000 0.268 75 T C 1.396 176.059 174.700 -0.061 0.000 1.044 75 T CA 1.441 63.514 62.100 -0.045 0.000 1.139 75 T CB -0.392 68.442 68.868 -0.057 0.000 0.867 75 T HN 0.223 nan 8.240 nan 0.000 0.454 76 D N 1.279 121.633 120.400 -0.077 0.000 2.123 76 D HA -0.057 4.584 4.640 0.003 0.000 0.196 76 D C 2.350 178.584 176.300 -0.109 0.000 0.992 76 D CA 0.872 54.817 54.000 -0.092 0.000 0.833 76 D CB -0.478 40.272 40.800 -0.084 0.000 0.954 76 D HN 0.328 nan 8.370 nan 0.000 0.455 77 V N 1.505 121.356 119.914 -0.105 0.000 2.270 77 V HA -0.209 3.913 4.120 0.003 0.000 0.245 77 V C 2.263 178.318 176.094 -0.066 0.000 1.043 77 V CA 1.615 63.842 62.300 -0.120 0.000 1.014 77 V CB -0.541 31.251 31.823 -0.051 0.000 0.645 77 V HN 0.191 nan 8.190 nan 0.000 0.447 78 E N -0.035 120.143 120.200 -0.035 0.000 2.209 78 E HA -0.230 4.122 4.350 0.003 0.000 0.196 78 E C 0.906 177.486 176.600 -0.034 0.000 0.993 78 E CA 1.155 57.541 56.400 -0.023 0.000 0.819 78 E CB -0.146 29.545 29.700 -0.015 0.000 0.745 78 E HN 0.503 nan 8.360 nan 0.000 0.477 79 D N 0.035 120.405 120.400 -0.050 0.000 3.057 79 D HA 0.066 4.708 4.640 0.003 0.000 0.246 79 D C 1.050 177.310 176.300 -0.067 0.000 1.238 79 D CA -0.161 53.808 54.000 -0.051 0.000 0.949 79 D CB -0.020 40.749 40.800 -0.052 0.000 1.086 79 D HN 0.080 nan 8.370 nan 0.000 0.487 80 G N 0.755 109.518 108.800 -0.062 0.000 2.625 80 G HA2 -0.177 3.784 3.960 0.003 0.000 0.214 80 G HA3 -0.177 3.784 3.960 0.003 0.000 0.214 80 G C 1.152 175.997 174.900 -0.091 0.000 1.132 80 G CA 0.264 45.315 45.100 -0.081 0.000 0.782 80 G HN 0.331 nan 8.290 nan 0.000 0.538 81 K N 0.124 120.484 120.400 -0.067 0.000 2.469 81 K HA 0.190 4.511 4.320 0.003 0.000 0.204 81 K C 1.089 177.662 176.600 -0.044 0.000 1.047 81 K CA -0.252 56.001 56.287 -0.057 0.000 1.072 81 K CB 1.410 33.899 32.500 -0.018 0.000 0.863 81 K HN 0.162 nan 8.250 nan 0.000 0.530 82 G N 0.872 109.639 108.800 -0.054 0.000 2.491 82 G HA2 0.312 4.273 3.960 0.003 0.000 0.242 82 G HA3 0.312 4.273 3.960 0.003 0.000 0.242 82 G C 0.336 175.212 174.900 -0.040 0.000 1.266 82 G CA -0.297 44.780 45.100 -0.038 0.000 0.844 82 G HN 0.149 nan 8.290 nan 0.000 0.571 83 G N 0.090 108.885 108.800 -0.008 0.000 2.634 83 G HA2 0.417 4.378 3.960 0.003 0.000 0.255 83 G HA3 0.417 4.378 3.960 0.003 0.000 0.255 83 G C -0.613 174.282 174.900 -0.008 0.000 1.205 83 G CA -0.469 44.636 45.100 0.008 0.000 0.884 83 G HN 0.493 nan 8.290 nan 0.000 0.549 84 D N 0.266 120.667 120.400 0.002 0.000 2.280 84 D HA 0.454 5.096 4.640 0.003 0.000 0.236 84 D C 0.487 176.800 176.300 0.022 0.000 1.082 84 D CA 0.015 54.016 54.000 0.001 0.000 0.834 84 D CB 1.633 42.427 40.800 -0.010 0.000 1.100 84 D HN 0.524 nan 8.370 nan 0.000 0.486 85 A N 1.873 124.706 122.820 0.021 0.000 2.524 85 A HA 0.402 4.724 4.320 0.003 0.000 0.250 85 A C 0.593 178.198 177.584 0.035 0.000 1.078 85 A CA -0.144 51.910 52.037 0.027 0.000 0.761 85 A CB 0.164 19.177 19.000 0.023 0.000 1.012 85 A HN 0.560 nan 8.150 nan 0.000 0.500 86 A N 3.759 126.603 122.820 0.039 0.000 3.175 86 A HA 0.555 4.877 4.320 0.003 0.000 0.289 86 A C 0.639 178.246 177.584 0.039 0.000 1.429 86 A CA 0.269 52.332 52.037 0.043 0.000 1.155 86 A CB -0.776 18.254 19.000 0.051 0.000 1.169 86 A HN 1.307 nan 8.150 nan 0.000 0.574 87 T N -3.172 111.403 114.554 0.036 0.000 2.916 87 T HA 0.431 4.783 4.350 0.003 0.000 0.292 87 T C 0.672 175.393 174.700 0.034 0.000 1.064 87 T CA -0.510 61.610 62.100 0.033 0.000 1.011 87 T CB 1.546 70.432 68.868 0.029 0.000 1.152 87 T HN 0.103 nan 8.240 nan 0.000 0.510 88 Q N 0.795 120.613 119.800 0.030 0.000 2.119 88 Q HA -0.066 4.276 4.340 0.003 0.000 0.201 88 Q C 2.125 178.145 176.000 0.033 0.000 0.972 88 Q CA 2.324 58.145 55.803 0.030 0.000 0.847 88 Q CB -1.000 27.753 28.738 0.026 0.000 0.903 88 Q HN 0.750 nan 8.270 nan 0.000 0.433 89 V N -1.652 118.281 119.914 0.032 0.000 2.427 89 V HA -0.037 4.085 4.120 0.003 0.000 0.248 89 V C 2.091 178.214 176.094 0.048 0.000 1.051 89 V CA 1.716 64.037 62.300 0.035 0.000 1.048 89 V CB -1.409 30.430 31.823 0.027 0.000 0.666 89 V HN 0.300 nan 8.190 nan 0.000 0.456 90 A N 0.685 123.535 122.820 0.049 0.000 1.865 90 A HA -0.257 4.065 4.320 0.003 0.000 0.217 90 A C 2.415 180.048 177.584 0.081 0.000 1.191 90 A CA 2.513 54.592 52.037 0.070 0.000 0.623 90 A CB -0.850 18.185 19.000 0.059 0.000 0.826 90 A HN 0.634 nan 8.150 nan 0.000 0.444 91 K N -0.831 119.604 120.400 0.058 0.000 2.074 91 K HA -0.181 4.140 4.320 0.003 0.000 0.209 91 K C 2.006 178.635 176.600 0.049 0.000 1.048 91 K CA 1.649 57.966 56.287 0.049 0.000 0.926 91 K CB -0.550 31.973 32.500 0.038 0.000 0.713 91 K HN 0.439 nan 8.250 nan 0.000 0.444 92 G N 1.041 109.872 108.800 0.050 0.000 2.402 92 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 92 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 92 G C 1.355 176.294 174.900 0.065 0.000 1.162 92 G CA 0.322 45.451 45.100 0.048 0.000 0.777 92 G HN 0.135 nan 8.290 nan 0.000 0.539 93 L N 0.798 122.079 121.223 0.097 0.000 2.013 93 L HA -0.136 4.206 4.340 0.003 0.000 0.212 93 L C 3.031 179.998 176.870 0.161 0.000 1.073 93 L CA 1.710 56.651 54.840 0.168 0.000 0.753 93 L CB -1.286 40.907 42.059 0.223 0.000 0.890 93 L HN 0.365 nan 8.230 nan 0.000 0.432 94 Q N -1.482 118.377 119.800 0.098 0.000 2.124 94 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 94 Q C 2.244 178.207 176.000 -0.062 0.000 0.977 94 Q CA 1.568 57.335 55.803 -0.061 0.000 0.850 94 Q CB -0.262 28.460 28.738 -0.027 0.000 0.901 94 Q HN 0.566 nan 8.270 nan 0.000 0.429 95 A N 1.020 123.838 122.820 -0.004 0.000 1.929 95 A HA -0.221 4.101 4.320 0.003 0.000 0.216 95 A C 1.678 179.265 177.584 0.004 0.000 1.176 95 A CA 1.652 53.689 52.037 0.001 0.000 0.628 95 A CB -0.541 18.469 19.000 0.016 0.000 0.816 95 A HN 0.385 nan 8.150 nan 0.000 0.444 96 D N -0.354 120.059 120.400 0.021 0.000 2.092 96 D HA -0.176 4.465 4.640 0.003 0.000 0.193 96 D C 1.661 177.973 176.300 0.019 0.000 0.994 96 D CA 1.637 55.655 54.000 0.030 0.000 0.828 96 D CB -0.191 40.641 40.800 0.054 0.000 0.963 96 D HN 0.269 nan 8.370 nan 0.000 0.450 97 I N 0.079 120.651 120.570 0.003 0.000 2.252 97 I HA -0.134 4.038 4.170 0.003 0.000 0.245 97 I C 2.008 178.095 176.117 -0.049 0.000 1.102 97 I CA 1.095 62.378 61.300 -0.028 0.000 1.385 97 I CB -0.216 37.730 38.000 -0.090 0.000 1.064 97 I HN 0.171 nan 8.210 nan 0.000 0.414 98 L N 0.005 121.188 121.223 -0.068 0.000 2.131 98 L HA -0.175 4.167 4.340 0.003 0.000 0.210 98 L C 2.621 179.491 176.870 0.001 0.000 1.092 98 L CA 1.170 55.991 54.840 -0.032 0.000 0.759 98 L CB -0.949 41.092 42.059 -0.031 0.000 0.903 98 L HN 0.308 nan 8.230 nan 0.000 0.435 99 A N 0.282 123.104 122.820 0.003 0.000 1.873 99 A HA -0.216 4.105 4.320 0.003 0.000 0.215 99 A C 2.335 179.929 177.584 0.016 0.000 1.186 99 A CA 1.644 53.689 52.037 0.013 0.000 0.616 99 A CB -0.320 18.688 19.000 0.013 0.000 0.823 99 A HN 0.273 nan 8.150 nan 0.000 0.442 100 K N -0.945 119.463 120.400 0.014 0.000 2.032 100 K HA -0.139 4.182 4.320 0.003 0.000 0.209 100 K C 1.918 178.528 176.600 0.017 0.000 1.048 100 K CA 1.497 57.794 56.287 0.016 0.000 0.927 100 K CB -0.358 32.153 32.500 0.018 0.000 0.712 100 K HN 0.371 nan 8.250 nan 0.000 0.441 101 L N 0.889 122.122 121.223 0.017 0.000 2.046 101 L HA -0.102 4.240 4.340 0.003 0.000 0.208 101 L C 2.140 179.037 176.870 0.045 0.000 1.077 101 L CA 1.788 56.644 54.840 0.026 0.000 0.747 101 L CB -0.704 41.367 42.059 0.021 0.000 0.896 101 L HN 0.147 nan 8.230 nan 0.000 0.432 102 A N -0.673 122.174 122.820 0.045 0.000 1.940 102 A HA -0.259 4.063 4.320 0.003 0.000 0.219 102 A C 2.489 180.102 177.584 0.049 0.000 1.176 102 A CA 1.893 53.964 52.037 0.057 0.000 0.631 102 A CB -0.570 18.456 19.000 0.044 0.000 0.814 102 A HN 0.476 nan 8.150 nan 0.000 0.446 103 R N -0.749 119.771 120.500 0.033 0.000 2.062 103 R HA -0.077 4.264 4.340 0.003 0.000 0.231 103 R C 2.080 178.391 176.300 0.018 0.000 1.136 103 R CA 1.640 57.753 56.100 0.023 0.000 0.948 103 R CB -0.470 29.839 30.300 0.015 0.000 0.845 103 R HN 0.337 nan 8.270 nan 0.000 0.430 104 V N 1.292 121.216 119.914 0.017 0.000 2.287 104 V HA -0.303 3.819 4.120 0.003 0.000 0.248 104 V C 2.236 178.342 176.094 0.021 0.000 1.053 104 V CA 2.060 64.366 62.300 0.009 0.000 1.027 104 V CB -0.465 31.362 31.823 0.007 0.000 0.646 104 V HN 0.342 nan 8.190 nan 0.000 0.447 105 I N -0.524 120.082 120.570 0.060 0.000 2.194 105 I HA -0.302 3.870 4.170 0.003 0.000 0.246 105 I C 2.773 178.930 176.117 0.067 0.000 1.093 105 I CA 1.769 63.130 61.300 0.102 0.000 1.355 105 I CB -0.503 37.609 38.000 0.187 0.000 1.046 105 I HN 0.239 nan 8.210 nan 0.000 0.413 106 R N 0.456 120.990 120.500 0.056 0.000 2.070 106 R HA -0.187 4.154 4.340 0.003 0.000 0.233 106 R C 2.382 178.671 176.300 -0.020 0.000 1.137 106 R CA 1.556 57.676 56.100 0.034 0.000 0.945 106 R CB -0.437 29.885 30.300 0.036 0.000 0.845 106 R HN 0.446 nan 8.270 nan 0.000 0.430 107 Q N 0.682 120.464 119.800 -0.029 0.000 1.998 107 Q HA -0.224 4.118 4.340 0.003 0.000 0.209 107 Q C 2.013 177.938 176.000 -0.125 0.000 1.002 107 Q CA 1.843 57.609 55.803 -0.061 0.000 0.858 107 Q CB -0.131 28.576 28.738 -0.051 0.000 0.932 107 Q HN 0.258 nan 8.270 nan 0.000 0.416 108 K N -0.593 119.711 120.400 -0.160 0.000 2.283 108 K HA -0.045 4.277 4.320 0.003 0.000 0.202 108 K C 0.148 176.328 176.600 -0.700 0.000 1.048 108 K CA 0.629 56.707 56.287 -0.348 0.000 0.948 108 K CB 0.227 32.560 32.500 -0.279 0.000 0.742 108 K HN 0.315 nan 8.250 nan 0.000 0.458 109 H N 0.248 119.089 119.070 -0.382 0.000 2.607 109 H HA 0.117 4.675 4.556 0.003 0.000 0.248 109 H C 0.646 175.787 175.328 -0.313 0.000 1.355 109 H CA -0.201 55.492 56.048 -0.593 0.000 1.524 109 H CB 0.612 29.487 29.762 -1.478 0.000 1.563 109 H HN -0.018 nan 8.280 nan 0.000 0.509 110 L N 0.903 122.055 121.223 -0.118 0.000 2.187 110 L HA -0.181 4.160 4.340 0.003 0.000 0.213 110 L C 2.283 179.185 176.870 0.052 0.000 1.100 110 L CA 1.723 56.547 54.840 -0.026 0.000 0.765 110 L CB -0.210 41.827 42.059 -0.036 0.000 0.904 110 L HN 0.381 nan 8.230 nan 0.000 0.437 111 S N -2.725 113.037 115.700 0.103 0.000 2.548 111 S HA -0.004 4.467 4.470 0.003 0.000 0.215 111 S C 0.274 175.077 174.600 0.338 0.000 0.976 111 S CA -0.625 57.692 58.200 0.195 0.000 0.908 111 S CB -0.144 63.179 63.200 0.204 0.000 0.781 111 S HN 0.212 nan 8.310 nan 0.000 0.519 112 W N 3.083 124.412 121.300 0.049 0.000 2.218 112 W HA 0.534 5.196 4.660 0.003 0.000 0.326 112 W C 0.365 176.875 176.519 -0.015 0.000 1.276 112 W CA -1.853 55.497 57.345 0.007 0.000 1.210 112 W CB -0.243 29.217 29.460 0.000 0.000 1.143 112 W HN 0.153 nan 8.180 nan 0.000 0.563 113 N N 1.476 120.254 118.700 0.131 0.000 2.422 113 N HA 0.347 5.089 4.740 0.003 0.000 0.264 113 N C -1.416 174.108 175.510 0.023 0.000 1.063 113 N CA -0.065 53.017 53.050 0.053 0.000 0.959 113 N CB 0.692 39.177 38.487 -0.004 0.000 1.087 113 N HN 0.099 nan 8.380 nan 0.000 0.483 114 V N 3.520 123.461 119.914 0.046 0.000 2.284 114 V HA 0.247 4.369 4.120 0.003 0.000 0.274 114 V C 0.017 176.116 176.094 0.009 0.000 1.023 114 V CA -0.764 61.555 62.300 0.031 0.000 0.808 114 V CB 0.624 32.497 31.823 0.083 0.000 1.035 114 V HN 0.658 nan 8.190 nan 0.000 0.445 115 E N 3.544 123.734 120.200 -0.018 0.000 2.146 115 E HA 0.304 4.656 4.350 0.003 0.000 0.282 115 E C -0.444 176.155 176.600 -0.002 0.000 0.989 115 E CA -0.497 55.896 56.400 -0.011 0.000 0.799 115 E CB 1.055 30.741 29.700 -0.023 0.000 1.088 115 E HN 0.669 nan 8.360 nan 0.000 0.397 116 E N 3.303 123.507 120.200 0.007 0.000 1.941 116 E HA 0.142 4.494 4.350 0.003 0.000 0.275 116 E C -0.741 175.864 176.600 0.009 0.000 1.113 116 E CA -0.355 56.052 56.400 0.011 0.000 0.878 116 E CB 1.180 30.889 29.700 0.014 0.000 1.070 116 E HN 0.221 nan 8.360 nan 0.000 0.399 117 V N 4.509 124.429 119.914 0.010 0.000 2.427 117 V HA 0.121 4.243 4.120 0.003 0.000 0.268 117 V C 1.008 177.111 176.094 0.015 0.000 1.046 117 V CA -0.023 62.283 62.300 0.011 0.000 0.970 117 V CB 0.673 32.502 31.823 0.011 0.000 1.001 117 V HN 0.669 nan 8.190 nan 0.000 0.476 118 R N 3.568 124.076 120.500 0.014 0.000 2.565 118 R HA 0.221 4.562 4.340 0.003 0.000 0.347 118 R C 1.148 177.457 176.300 0.016 0.000 1.010 118 R CA -0.476 55.633 56.100 0.015 0.000 1.126 118 R CB 0.466 30.775 30.300 0.014 0.000 1.331 118 R HN 0.505 nan 8.270 nan 0.000 0.552 119 R N 0.801 121.310 120.500 0.015 0.000 2.316 119 R HA 0.009 4.351 4.340 0.003 0.000 0.202 119 R C 0.884 177.196 176.300 0.019 0.000 1.029 119 R CA 0.634 56.743 56.100 0.015 0.000 1.018 119 R CB -0.592 29.715 30.300 0.013 0.000 0.888 119 R HN 0.134 nan 8.270 nan 0.000 0.471 120 T N -2.899 111.669 114.554 0.023 0.000 2.945 120 T HA 0.395 4.747 4.350 0.003 0.000 0.286 120 T C 1.036 175.754 174.700 0.030 0.000 1.025 120 T CA -0.984 61.133 62.100 0.029 0.000 1.039 120 T CB 2.724 71.613 68.868 0.034 0.000 1.068 120 T HN -0.035 nan 8.240 nan 0.000 0.497 121 R N 0.352 120.872 120.500 0.035 0.000 2.096 121 R HA 0.058 4.399 4.340 0.003 0.000 0.235 121 R C 0.051 176.373 176.300 0.037 0.000 1.127 121 R CA 0.924 57.045 56.100 0.036 0.000 0.968 121 R CB -0.229 30.096 30.300 0.041 0.000 0.861 121 R HN 0.573 nan 8.270 nan 0.000 0.440 122 V N 2.979 122.917 119.914 0.040 0.000 2.357 122 V HA 0.318 4.439 4.120 0.003 0.000 0.284 122 V C -2.303 173.814 176.094 0.038 0.000 1.018 122 V CA -2.249 60.074 62.300 0.039 0.000 0.841 122 V CB 1.488 33.338 31.823 0.044 0.000 0.991 122 V HN 0.167 nan 8.190 nan 0.000 0.437 123 P HA 0.133 nan 4.420 nan 0.000 0.264 123 P C -0.729 176.590 177.300 0.032 0.000 1.193 123 P CA 0.461 63.576 63.100 0.024 0.000 0.763 123 P CB 0.801 32.508 31.700 0.012 0.000 0.810 124 V N 4.611 124.547 119.914 0.036 0.000 2.971 124 V HA 0.429 4.550 4.120 0.003 0.000 0.309 124 V C -1.106 175.013 176.094 0.042 0.000 1.130 124 V CA -0.866 61.465 62.300 0.052 0.000 0.964 124 V CB 2.723 34.585 31.823 0.065 0.000 1.029 124 V HN 0.111 nan 8.190 nan 0.000 0.427 125 V N 6.489 126.437 119.914 0.056 0.000 2.370 125 V HA 0.583 4.705 4.120 0.003 0.000 0.283 125 V C 0.033 176.135 176.094 0.014 0.000 1.023 125 V CA -0.598 61.726 62.300 0.039 0.000 0.857 125 V CB 1.601 33.460 31.823 0.059 0.000 0.985 125 V HN 0.875 nan 8.190 nan 0.000 0.443 126 R N 3.818 124.296 120.500 -0.036 0.000 2.255 126 R HA 0.697 5.039 4.340 0.003 0.000 0.326 126 R C -1.445 174.733 176.300 -0.203 0.000 0.986 126 R CA -0.301 55.737 56.100 -0.103 0.000 0.847 126 R CB 1.504 31.763 30.300 -0.069 0.000 1.111 126 R HN 0.554 nan 8.270 nan 0.000 0.452 127 V N 5.591 125.248 119.914 -0.428 0.000 2.448 127 V HA 0.421 4.542 4.120 0.003 0.000 0.295 127 V C -0.634 175.095 176.094 -0.607 0.000 1.025 127 V CA -0.821 61.118 62.300 -0.602 0.000 0.859 127 V CB 1.809 32.968 31.823 -1.106 0.000 0.988 127 V HN 0.692 nan 8.190 nan 0.000 0.431 128 K N 3.649 123.796 120.400 -0.421 0.000 2.535 128 K HA 0.452 4.774 4.320 0.003 0.000 0.253 128 K C 0.803 177.150 176.600 -0.422 0.000 0.953 128 K CA -0.422 55.643 56.287 -0.370 0.000 0.863 128 K CB 2.090 34.468 32.500 -0.202 0.000 1.111 128 K HN 0.746 nan 8.250 nan 0.000 0.431 129 G N 0.695 109.089 108.800 -0.675 0.000 2.459 129 G HA2 0.184 4.146 3.960 0.003 0.000 0.213 129 G HA3 0.184 4.146 3.960 0.003 0.000 0.213 129 G C 0.868 175.628 174.900 -0.233 0.000 1.155 129 G CA 0.904 45.535 45.100 -0.783 0.000 0.811 129 G HN 0.776 nan 8.290 nan 0.000 0.534 130 G N -0.964 107.726 108.800 -0.182 0.000 3.465 130 G HA2 -0.010 3.951 3.960 0.003 0.000 0.196 130 G HA3 -0.010 3.951 3.960 0.003 0.000 0.196 130 G C 1.104 175.980 174.900 -0.040 0.000 1.170 130 G CA 0.174 45.236 45.100 -0.064 0.000 0.887 130 G HN 1.027 nan 8.290 nan 0.000 0.444 131 G N 1.153 109.938 108.800 -0.026 0.000 3.263 131 G HA2 0.539 4.501 3.960 0.003 0.000 0.246 131 G HA3 0.539 4.501 3.960 0.003 0.000 0.246 131 G C 1.253 176.144 174.900 -0.014 0.000 0.982 131 G CA 1.518 46.616 45.100 -0.003 0.000 1.897 131 G HN 1.962 nan 8.290 nan 0.000 0.624 132 A N -0.658 122.144 122.820 -0.030 0.000 2.642 132 A HA -0.186 4.136 4.320 0.003 0.000 0.307 132 A C 0.939 178.508 177.584 -0.025 0.000 1.512 132 A CA 0.819 52.838 52.037 -0.030 0.000 0.861 132 A CB -1.558 17.440 19.000 -0.003 0.000 0.991 132 A HN 0.826 nan 8.150 nan 0.000 0.449 133 V N 1.470 121.329 119.914 -0.091 0.000 2.377 133 V HA 0.214 4.336 4.120 0.003 0.000 0.254 133 V C 0.345 176.321 176.094 -0.196 0.000 1.060 133 V CA 0.487 62.713 62.300 -0.123 0.000 1.068 133 V CB 0.411 32.075 31.823 -0.265 0.000 1.113 133 V HN 0.534 nan 8.190 nan 0.000 0.484 134 D N 5.444 125.838 120.400 -0.009 0.000 2.757 134 D HA 0.618 5.260 4.640 0.003 0.000 0.249 134 D C -0.964 175.408 176.300 0.120 0.000 1.168 134 D CA -0.126 53.833 54.000 -0.069 0.000 0.870 134 D CB 2.398 43.179 40.800 -0.031 0.000 1.411 134 D HN 0.367 nan 8.370 nan 0.000 0.525 135 F N -0.045 119.863 119.950 -0.071 0.000 2.746 135 F HA 0.404 4.932 4.527 0.003 0.000 0.311 135 F C -1.808 173.996 175.800 0.006 0.000 1.135 135 F CA -1.032 56.954 58.000 -0.024 0.000 0.954 135 F CB 0.925 39.996 39.000 0.119 0.000 1.276 135 F HN -0.124 nan 8.300 nan 0.000 0.440 136 D N 2.670 123.203 120.400 0.221 0.000 2.185 136 D HA 0.687 5.329 4.640 0.003 0.000 0.247 136 D C -0.492 176.015 176.300 0.344 0.000 1.027 136 D CA -0.084 54.020 54.000 0.173 0.000 0.861 136 D CB 2.335 43.175 40.800 0.066 0.000 1.202 136 D HN 0.646 nan 8.370 nan 0.000 0.453 137 I N 1.031 121.789 120.570 0.313 0.000 2.465 137 I HA 0.359 4.531 4.170 0.003 0.000 0.291 137 I C 0.420 176.660 176.117 0.206 0.000 1.014 137 I CA -0.717 60.776 61.300 0.322 0.000 1.093 137 I CB 1.965 40.146 38.000 0.302 0.000 1.267 137 I HN 0.266 nan 8.210 nan 0.000 0.431 138 T N 1.879 116.565 114.554 0.220 0.000 2.905 138 T HA 0.917 5.268 4.350 0.003 0.000 0.283 138 T C -0.429 174.291 174.700 0.032 0.000 1.031 138 T CA -0.975 61.198 62.100 0.122 0.000 1.002 138 T CB 2.262 71.223 68.868 0.155 0.000 1.200 138 T HN 0.734 nan 8.240 nan 0.000 0.560 139 A N -0.223 122.550 122.820 -0.078 0.000 2.475 139 A HA 0.656 4.977 4.320 0.003 0.000 0.301 139 A C -0.952 176.561 177.584 -0.118 0.000 1.059 139 A CA -0.895 50.986 52.037 -0.259 0.000 0.710 139 A CB 0.274 18.867 19.000 -0.679 0.000 1.288 139 A HN 1.051 nan 8.150 nan 0.000 0.408 140 Y N -1.074 119.223 120.300 -0.006 0.000 4.272 140 Y HA -0.186 4.366 4.550 0.003 0.000 0.232 140 Y C 0.428 176.290 175.900 -0.063 0.000 1.149 140 Y CA 1.113 59.194 58.100 -0.032 0.000 1.961 140 Y CB -2.082 36.370 38.460 -0.015 0.000 1.611 140 Y HN 0.757 nan 8.280 nan 0.000 0.682 141 R N -0.370 120.152 120.500 0.037 0.000 2.561 141 R HA 0.530 4.871 4.340 0.003 0.000 0.297 141 R C 0.895 177.097 176.300 -0.162 0.000 0.969 141 R CA -0.894 55.170 56.100 -0.059 0.000 0.879 141 R CB 1.521 31.776 30.300 -0.075 0.000 1.178 141 R HN 0.103 nan 8.270 nan 0.000 0.445 142 R N 0.732 121.124 120.500 -0.180 0.000 2.223 142 R HA 0.061 4.403 4.340 0.003 0.000 0.198 142 R C 1.109 177.220 176.300 -0.314 0.000 0.984 142 R CA 0.369 56.318 56.100 -0.252 0.000 1.018 142 R CB 0.224 30.391 30.300 -0.221 0.000 0.945 142 R HN 0.470 nan 8.270 nan 0.000 0.479 143 N N 0.288 118.826 118.700 -0.270 0.000 2.244 143 N HA -0.086 4.656 4.740 0.003 0.000 0.183 143 N C 1.713 177.041 175.510 -0.303 0.000 1.016 143 N CA 1.367 54.262 53.050 -0.258 0.000 0.866 143 N CB -0.352 38.079 38.487 -0.093 0.000 0.980 143 N HN 0.270 nan 8.380 nan 0.000 0.430 144 G N 0.909 109.420 108.800 -0.483 0.000 2.421 144 G HA2 -0.200 3.762 3.960 0.003 0.000 0.216 144 G HA3 -0.200 3.762 3.960 0.003 0.000 0.216 144 G C 1.637 176.202 174.900 -0.559 0.000 1.171 144 G CA 1.038 45.707 45.100 -0.719 0.000 0.775 144 G HN 0.309 nan 8.290 nan 0.000 0.543 145 V N -0.030 119.546 119.914 -0.564 0.000 2.490 145 V HA -0.010 4.112 4.120 0.003 0.000 0.250 145 V C 2.475 178.503 176.094 -0.110 0.000 1.061 145 V CA 2.415 64.617 62.300 -0.163 0.000 1.064 145 V CB -0.401 31.387 31.823 -0.059 0.000 0.670 145 V HN 0.369 nan 8.190 nan 0.000 0.461 146 R N 1.034 121.394 120.500 -0.233 0.000 2.055 146 R HA -0.091 4.250 4.340 0.003 0.000 0.226 146 R C 2.294 178.550 176.300 -0.074 0.000 1.135 146 R CA 1.710 57.633 56.100 -0.296 0.000 0.959 146 R CB -0.399 29.484 30.300 -0.695 0.000 0.854 146 R HN 0.856 nan 8.270 nan 0.000 0.431 147 N N -0.256 118.478 118.700 0.055 0.000 2.223 147 N HA -0.107 4.634 4.740 0.003 0.000 0.185 147 N C 1.329 176.990 175.510 0.252 0.000 1.016 147 N CA 1.862 55.118 53.050 0.344 0.000 0.863 147 N CB -0.364 38.357 38.487 0.389 0.000 0.983 147 N HN -0.049 nan 8.380 nan 0.000 0.429 148 S N -0.009 115.782 115.700 0.152 0.000 2.387 148 S HA 0.111 4.582 4.470 0.003 0.000 0.226 148 S C 2.077 176.763 174.600 0.143 0.000 1.026 148 S CA 0.787 59.087 58.200 0.167 0.000 0.972 148 S CB -0.530 62.787 63.200 0.195 0.000 0.814 148 S HN 0.655 nan 8.310 nan 0.000 0.477 149 A N 1.341 124.224 122.820 0.106 0.000 1.969 149 A HA 0.027 4.349 4.320 0.003 0.000 0.218 149 A C 2.086 179.713 177.584 0.072 0.000 1.169 149 A CA 1.022 53.105 52.037 0.076 0.000 0.635 149 A CB -0.587 18.436 19.000 0.038 0.000 0.810 149 A HN 0.403 nan 8.150 nan 0.000 0.445 150 L N -0.249 121.046 121.223 0.120 0.000 2.017 150 L HA -0.086 4.255 4.340 0.003 0.000 0.208 150 L C 2.278 179.224 176.870 0.127 0.000 1.073 150 L CA 1.701 56.602 54.840 0.103 0.000 0.745 150 L CB -0.439 41.760 42.059 0.233 0.000 0.894 150 L HN 0.392 nan 8.230 nan 0.000 0.432 151 L N -0.802 120.555 121.223 0.222 0.000 2.056 151 L HA -0.185 4.157 4.340 0.003 0.000 0.207 151 L C 2.797 179.811 176.870 0.240 0.000 1.078 151 L CA 1.419 56.404 54.840 0.241 0.000 0.749 151 L CB -0.593 41.639 42.059 0.288 0.000 0.901 151 L HN 0.312 nan 8.230 nan 0.000 0.433 152 R N 0.530 121.159 120.500 0.215 0.000 2.083 152 R HA -0.208 4.134 4.340 0.003 0.000 0.237 152 R C 2.341 178.719 176.300 0.129 0.000 1.137 152 R CA 1.610 57.831 56.100 0.202 0.000 0.951 152 R CB -0.305 30.068 30.300 0.121 0.000 0.851 152 R HN 0.335 nan 8.270 nan 0.000 0.434 153 A N -0.025 122.811 122.820 0.027 0.000 1.948 153 A HA -0.209 4.112 4.320 0.003 0.000 0.220 153 A C 1.989 179.512 177.584 -0.102 0.000 1.177 153 A CA 1.385 53.377 52.037 -0.075 0.000 0.636 153 A CB -0.812 18.077 19.000 -0.185 0.000 0.815 153 A HN 0.558 nan 8.150 nan 0.000 0.449 154 Y N -2.039 118.207 120.300 -0.090 0.000 2.184 154 Y HA -0.149 4.403 4.550 0.002 0.000 0.290 154 Y C 2.103 177.904 175.900 -0.166 0.000 1.129 154 Y CA 1.382 59.365 58.100 -0.195 0.000 1.144 154 Y CB -0.253 37.987 38.460 -0.367 0.000 0.995 154 Y HN 0.336 nan 8.280 nan 0.000 0.513 155 F N 0.247 120.317 119.950 0.201 0.000 2.365 155 F HA -0.135 4.393 4.527 0.002 0.000 0.300 155 F C 2.054 177.898 175.800 0.073 0.000 1.090 155 F CA 0.967 59.044 58.000 0.128 0.000 1.408 155 F CB -0.425 38.649 39.000 0.123 0.000 1.060 155 F HN 0.123 nan 8.300 nan 0.000 0.534 156 E N -0.116 120.202 120.200 0.196 0.000 2.268 156 E HA -0.195 4.157 4.350 0.003 0.000 0.195 156 E C 1.978 178.625 176.600 0.079 0.000 0.995 156 E CA 0.704 57.166 56.400 0.103 0.000 0.836 156 E CB -0.249 29.482 29.700 0.052 0.000 0.763 156 E HN 0.597 nan 8.360 nan 0.000 0.491 157 Q N 0.261 120.111 119.800 0.084 0.000 2.079 157 Q HA -0.066 4.276 4.340 0.003 0.000 0.200 157 Q C 0.868 176.923 176.000 0.092 0.000 0.974 157 Q CA 0.733 56.579 55.803 0.071 0.000 0.840 157 Q CB 0.159 28.944 28.738 0.079 0.000 0.898 157 Q HN -0.025 nan 8.270 nan 0.000 0.430 158 N N -0.681 118.096 118.700 0.129 0.000 2.727 158 N HA 0.161 4.902 4.740 0.003 0.000 0.252 158 N C -2.430 173.184 175.510 0.174 0.000 1.283 158 N CA -1.723 51.410 53.050 0.138 0.000 0.782 158 N CB 1.258 39.830 38.487 0.141 0.000 1.199 158 N HN -0.165 nan 8.380 nan 0.000 0.520 159 P HA 0.028 nan 4.420 nan 0.000 0.218 159 P C -1.514 175.825 177.300 0.065 0.000 1.149 159 P CA 0.858 64.017 63.100 0.100 0.000 0.817 159 P CB -0.319 31.404 31.700 0.039 0.000 0.785 160 P HA -0.052 nan 4.420 nan 0.000 0.225 160 P C 0.792 178.191 177.300 0.166 0.000 1.148 160 P CA 0.921 64.120 63.100 0.166 0.000 0.779 160 P CB -0.664 31.142 31.700 0.176 0.000 0.780 161 C N -1.026 118.373 119.300 0.166 0.000 2.449 161 C HA -0.028 4.434 4.460 0.003 0.000 0.283 161 C C 2.480 177.558 174.990 0.146 0.000 1.453 161 C CA 0.445 59.591 59.018 0.214 0.000 1.779 161 C CB -1.615 26.310 27.740 0.309 0.000 1.779 161 C HN 0.298 nan 8.230 nan 0.000 0.546 162 R N -0.604 119.818 120.500 -0.130 0.000 2.152 162 R HA -0.169 4.173 4.340 0.003 0.000 0.232 162 R C 1.913 177.877 176.300 -0.560 0.000 1.117 162 R CA 1.609 57.358 56.100 -0.586 0.000 0.981 162 R CB -0.235 29.618 30.300 -0.744 0.000 0.870 162 R HN 0.675 nan 8.270 nan 0.000 0.451 163 W N 0.437 121.549 121.300 -0.313 0.000 2.388 163 W HA -0.124 4.538 4.660 0.002 0.000 0.294 163 W C 2.023 178.400 176.519 -0.236 0.000 1.212 163 W CA -0.031 57.097 57.345 -0.362 0.000 1.271 163 W CB -0.313 28.981 29.460 -0.276 0.000 1.126 163 W HN 0.089 nan 8.180 nan 0.000 0.535 164 L N 0.307 121.584 121.223 0.090 0.000 2.012 164 L HA -0.210 4.132 4.340 0.003 0.000 0.210 164 L C 2.585 179.427 176.870 -0.046 0.000 1.073 164 L CA 2.538 57.385 54.840 0.012 0.000 0.748 164 L CB -1.464 40.618 42.059 0.040 0.000 0.891 164 L HN -0.057 nan 8.230 nan 0.000 0.431 165 S N -0.863 114.843 115.700 0.009 0.000 2.353 165 S HA -0.267 4.204 4.470 0.003 0.000 0.222 165 S C 2.062 176.661 174.600 -0.001 0.000 1.035 165 S CA 2.053 60.293 58.200 0.066 0.000 1.025 165 S CB -0.328 62.963 63.200 0.152 0.000 0.902 165 S HN 0.544 nan 8.310 nan 0.000 0.440 166 M N 0.764 120.256 119.600 -0.180 0.000 2.175 166 M HA -0.049 4.432 4.480 0.003 0.000 0.264 166 M C 2.417 178.746 176.300 0.049 0.000 1.063 166 M CA 1.337 56.500 55.300 -0.228 0.000 1.119 166 M CB -0.322 31.876 32.600 -0.671 0.000 1.377 166 M HN 0.301 nan 8.290 nan 0.000 0.415 167 S N 0.634 116.409 115.700 0.125 0.000 2.359 167 S HA -0.105 4.367 4.470 0.003 0.000 0.224 167 S C 1.791 176.421 174.600 0.050 0.000 1.035 167 S CA 1.075 59.391 58.200 0.192 0.000 1.018 167 S CB -0.289 62.990 63.200 0.133 0.000 0.876 167 S HN 0.328 nan 8.310 nan 0.000 0.448 168 I N 1.790 122.333 120.570 -0.045 0.000 2.252 168 I HA -0.109 4.063 4.170 0.003 0.000 0.245 168 I C 2.381 178.496 176.117 -0.004 0.000 1.102 168 I CA 1.301 62.578 61.300 -0.039 0.000 1.385 168 I CB -1.129 36.756 38.000 -0.192 0.000 1.064 168 I HN 0.306 nan 8.210 nan 0.000 0.414 169 K N 1.123 121.522 120.400 -0.002 0.000 2.063 169 K HA -0.221 4.101 4.320 0.003 0.000 0.208 169 K C 2.408 178.969 176.600 -0.066 0.000 1.048 169 K CA 1.504 57.770 56.287 -0.035 0.000 0.928 169 K CB -0.056 32.486 32.500 0.069 0.000 0.713 169 K HN 0.096 nan 8.250 nan 0.000 0.442 170 R N -0.581 119.918 120.500 -0.001 0.000 2.075 170 R HA -0.165 4.177 4.340 0.003 0.000 0.232 170 R C 2.143 178.424 176.300 -0.032 0.000 1.126 170 R CA 1.634 57.721 56.100 -0.022 0.000 0.963 170 R CB -0.439 29.853 30.300 -0.014 0.000 0.858 170 R HN 0.436 nan 8.270 nan 0.000 0.435 171 W N 1.633 122.816 121.300 -0.195 0.000 2.354 171 W HA -0.227 4.435 4.660 0.003 0.000 0.315 171 W C 2.429 178.776 176.519 -0.287 0.000 1.206 171 W CA 2.308 59.528 57.345 -0.209 0.000 1.290 171 W CB -0.680 28.673 29.460 -0.178 0.000 1.152 171 W HN 0.195 nan 8.180 nan 0.000 0.489 172 S N 0.557 115.949 115.700 -0.513 0.000 2.392 172 S HA -0.320 4.151 4.470 0.003 0.000 0.232 172 S C 1.774 175.995 174.600 -0.631 0.000 1.041 172 S CA 1.891 59.534 58.200 -0.928 0.000 1.026 172 S CB -0.738 61.656 63.200 -1.344 0.000 0.845 172 S HN 0.488 nan 8.310 nan 0.000 0.465 173 K N 0.676 120.837 120.400 -0.399 0.000 2.062 173 K HA -0.001 4.321 4.320 0.003 0.000 0.205 173 K C 2.689 179.121 176.600 -0.280 0.000 1.051 173 K CA 1.298 57.425 56.287 -0.267 0.000 0.941 173 K CB -0.285 32.119 32.500 -0.161 0.000 0.719 173 K HN 0.440 nan 8.250 nan 0.000 0.440 174 Q N 0.250 119.876 119.800 -0.291 0.000 2.096 174 Q HA -0.140 4.201 4.340 0.003 0.000 0.204 174 Q C 1.852 177.645 176.000 -0.345 0.000 0.982 174 Q CA 2.278 57.928 55.803 -0.254 0.000 0.850 174 Q CB -0.043 28.588 28.738 -0.177 0.000 0.901 174 Q HN 0.450 nan 8.270 nan 0.000 0.422 175 T N -4.136 110.058 114.554 -0.600 0.000 3.148 175 T HA 0.199 4.551 4.350 0.003 0.000 0.253 175 T C 1.298 175.615 174.700 -0.639 0.000 1.134 175 T CA 0.421 62.055 62.100 -0.777 0.000 1.051 175 T CB 0.289 68.286 68.868 -1.453 0.000 0.959 175 T HN 0.449 nan 8.240 nan 0.000 0.525 176 G N 1.161 109.696 108.800 -0.441 0.000 2.155 176 G HA2 -0.268 3.693 3.960 0.003 0.000 0.257 176 G HA3 -0.268 3.693 3.960 0.003 0.000 0.257 176 G C 0.642 175.374 174.900 -0.279 0.000 0.983 176 G CA 0.481 45.400 45.100 -0.302 0.000 0.676 176 G HN 0.555 nan 8.290 nan 0.000 0.528 177 L N -0.192 120.796 121.223 -0.391 0.000 2.131 177 L HA 0.120 4.462 4.340 0.003 0.000 0.206 177 L C 1.699 178.553 176.870 -0.026 0.000 1.087 177 L CA 0.481 55.188 54.840 -0.222 0.000 0.767 177 L CB -0.251 41.616 42.059 -0.320 0.000 0.917 177 L HN 0.356 nan 8.230 nan 0.000 0.441 178 N N 0.862 119.505 118.700 -0.096 0.000 2.492 178 N HA -0.020 4.722 4.740 0.003 0.000 0.262 178 N C 0.860 176.396 175.510 0.043 0.000 1.202 178 N CA 0.601 53.682 53.050 0.050 0.000 0.926 178 N CB 1.739 40.183 38.487 -0.070 0.000 1.078 178 N HN 0.106 nan 8.380 nan 0.000 0.454 179 A N 2.701 125.580 122.820 0.098 0.000 2.186 179 A HA -0.160 4.161 4.320 0.003 0.000 0.219 179 A C 2.049 179.652 177.584 0.032 0.000 1.159 179 A CA 1.766 53.838 52.037 0.059 0.000 0.680 179 A CB -0.532 18.514 19.000 0.077 0.000 0.787 179 A HN 0.800 nan 8.150 nan 0.000 0.467 180 S N -1.036 114.678 115.700 0.023 0.000 2.481 180 S HA 0.102 4.574 4.470 0.003 0.000 0.231 180 S C 0.564 175.153 174.600 -0.018 0.000 0.996 180 S CA 0.567 58.770 58.200 0.005 0.000 0.942 180 S CB -0.586 62.614 63.200 0.001 0.000 0.768 180 S HN 0.169 nan 8.310 nan 0.000 0.520 181 V N 2.466 122.360 119.914 -0.034 0.000 2.539 181 V HA 0.374 4.496 4.120 0.003 0.000 0.292 181 V C 0.377 176.448 176.094 -0.038 0.000 1.045 181 V CA -1.141 61.128 62.300 -0.051 0.000 0.945 181 V CB 1.200 32.970 31.823 -0.089 0.000 0.993 181 V HN 0.393 nan 8.190 nan 0.000 0.464 182 I N 3.947 124.495 120.570 -0.036 0.000 2.826 182 I HA 0.184 4.355 4.170 0.003 0.000 0.295 182 I C 1.505 177.605 176.117 -0.029 0.000 1.213 182 I CA 1.726 63.011 61.300 -0.026 0.000 1.436 182 I CB -0.137 37.848 38.000 -0.026 0.000 1.348 182 I HN 1.018 nan 8.210 nan 0.000 0.570 183 G N 4.071 112.865 108.800 -0.010 0.000 2.176 183 G HA2 -0.189 3.773 3.960 0.003 0.000 0.253 183 G HA3 -0.189 3.773 3.960 0.003 0.000 0.253 183 G C 0.515 175.423 174.900 0.013 0.000 0.979 183 G CA -0.131 44.974 45.100 0.008 0.000 0.641 183 G HN 1.054 nan 8.290 nan 0.000 0.530 184 G N -0.223 108.573 108.800 -0.007 0.000 2.503 184 G HA2 0.605 4.567 3.960 0.003 0.000 0.257 184 G HA3 0.605 4.567 3.960 0.003 0.000 0.257 184 G C 0.953 175.863 174.900 0.016 0.000 1.214 184 G CA 0.909 46.006 45.100 -0.004 0.000 0.839 184 G HN 1.323 nan 8.290 nan 0.000 0.559 185 S N 0.165 115.879 115.700 0.023 0.000 2.593 185 S HA 0.302 4.774 4.470 0.003 0.000 0.235 185 S C 0.501 175.105 174.600 0.006 0.000 1.059 185 S CA -0.178 58.024 58.200 0.003 0.000 0.953 185 S CB 0.219 63.399 63.200 -0.033 0.000 0.897 185 S HN 0.413 nan 8.310 nan 0.000 0.507 186 I N 3.469 124.061 120.570 0.036 0.000 2.436 186 I HA 0.363 4.534 4.170 0.003 0.000 0.289 186 I C 0.329 176.543 176.117 0.160 0.000 1.010 186 I CA -0.783 60.506 61.300 -0.018 0.000 1.098 186 I CB 2.219 39.978 38.000 -0.402 0.000 1.266 186 I HN 0.167 nan 8.210 nan 0.000 0.434 187 T N 1.096 115.734 114.554 0.139 0.000 2.748 187 T HA 0.099 4.450 4.350 0.003 0.000 0.304 187 T C 1.177 176.082 174.700 0.341 0.000 1.041 187 T CA -0.483 61.750 62.100 0.220 0.000 1.033 187 T CB 1.059 70.059 68.868 0.220 0.000 0.995 187 T HN 0.546 nan 8.240 nan 0.000 0.536 188 S N 0.109 116.004 115.700 0.325 0.000 2.383 188 S HA -0.098 4.373 4.470 0.003 0.000 0.229 188 S C 1.477 176.286 174.600 0.349 0.000 1.030 188 S CA 1.177 59.585 58.200 0.347 0.000 1.002 188 S CB -0.906 62.426 63.200 0.219 0.000 0.829 188 S HN 0.752 nan 8.310 nan 0.000 0.467 189 Y N 2.622 123.028 120.300 0.176 0.000 2.081 189 Y HA -0.192 4.360 4.550 0.003 0.000 0.280 189 Y C 2.395 178.382 175.900 0.144 0.000 1.163 189 Y CA 1.334 59.525 58.100 0.152 0.000 1.135 189 Y CB -1.188 37.354 38.460 0.136 0.000 0.970 189 Y HN 0.190 nan 8.280 nan 0.000 0.498 190 G N -0.661 108.101 108.800 -0.064 0.000 2.469 190 G HA2 -0.316 3.646 3.960 0.003 0.000 0.219 190 G HA3 -0.316 3.646 3.960 0.003 0.000 0.219 190 G C 1.598 176.380 174.900 -0.197 0.000 1.150 190 G CA 1.157 46.124 45.100 -0.221 0.000 0.763 190 G HN 0.449 nan 8.290 nan 0.000 0.561 191 F N 1.027 121.019 119.950 0.069 0.000 2.134 191 F HA -0.011 4.518 4.527 0.003 0.000 0.299 191 F C 2.570 178.459 175.800 0.147 0.000 1.097 191 F CA 1.404 59.477 58.000 0.123 0.000 1.264 191 F CB -0.528 38.553 39.000 0.137 0.000 1.001 191 F HN 0.159 nan 8.300 nan 0.000 0.479 192 N N 0.312 119.184 118.700 0.287 0.000 2.120 192 N HA -0.172 4.570 4.740 0.003 0.000 0.188 192 N C 1.896 177.501 175.510 0.159 0.000 1.024 192 N CA 0.993 54.203 53.050 0.268 0.000 0.852 192 N CB -0.283 38.371 38.487 0.279 0.000 1.003 192 N HN 0.194 nan 8.380 nan 0.000 0.424 193 L N 0.663 121.886 121.223 0.000 0.000 2.013 193 L HA -0.226 4.116 4.340 0.003 0.000 0.212 193 L C 2.402 179.324 176.870 0.086 0.000 1.073 193 L CA 1.289 56.101 54.840 -0.046 0.000 0.753 193 L CB -0.440 41.489 42.059 -0.217 0.000 0.890 193 L HN 0.288 nan 8.230 nan 0.000 0.432 194 M N -1.020 118.650 119.600 0.116 0.000 2.108 194 M HA -0.203 4.279 4.480 0.003 0.000 0.261 194 M C 2.311 178.979 176.300 0.613 0.000 1.066 194 M CA 1.504 56.965 55.300 0.268 0.000 1.107 194 M CB -0.454 32.138 32.600 -0.014 0.000 1.356 194 M HN 0.076 nan 8.290 nan 0.000 0.406 195 V N -0.210 120.041 119.914 0.562 0.000 2.233 195 V HA -0.240 3.882 4.120 0.003 0.000 0.247 195 V C 2.361 178.696 176.094 0.400 0.000 1.050 195 V CA 1.834 64.489 62.300 0.592 0.000 1.010 195 V CB -0.724 31.327 31.823 0.381 0.000 0.637 195 V HN 0.280 nan 8.190 nan 0.000 0.444 196 V N -0.697 119.310 119.914 0.155 0.000 2.252 196 V HA -0.348 3.774 4.120 0.003 0.000 0.249 196 V C 2.246 178.295 176.094 -0.076 0.000 1.056 196 V CA 2.742 64.958 62.300 -0.140 0.000 1.022 196 V CB -0.922 30.672 31.823 -0.382 0.000 0.641 196 V HN 0.665 nan 8.190 nan 0.000 0.445 197 Y N 0.203 120.489 120.300 -0.024 0.000 2.165 197 Y HA -0.354 4.198 4.550 0.003 0.000 0.286 197 Y C 2.489 178.356 175.900 -0.055 0.000 1.155 197 Y CA 2.055 60.151 58.100 -0.007 0.000 1.164 197 Y CB -0.694 37.813 38.460 0.079 0.000 0.978 197 Y HN 0.399 nan 8.280 nan 0.000 0.513 198 Y N 0.295 120.543 120.300 -0.087 0.000 2.128 198 Y HA -0.285 4.267 4.550 0.003 0.000 0.284 198 Y C 2.022 177.704 175.900 -0.363 0.000 1.154 198 Y CA 2.202 60.023 58.100 -0.465 0.000 1.149 198 Y CB -0.809 37.633 38.460 -0.029 0.000 0.976 198 Y HN 0.182 nan 8.280 nan 0.000 0.505 199 L N -0.767 120.215 121.223 -0.401 0.000 2.141 199 L HA -0.207 4.135 4.340 0.003 0.000 0.209 199 L C 2.313 178.989 176.870 -0.323 0.000 1.094 199 L CA 0.499 55.101 54.840 -0.397 0.000 0.763 199 L CB -0.578 41.411 42.059 -0.116 0.000 0.908 199 L HN 0.289 nan 8.230 nan 0.000 0.437 200 L N -0.553 120.474 121.223 -0.327 0.000 2.027 200 L HA -0.188 4.154 4.340 0.003 0.000 0.206 200 L C 2.693 179.374 176.870 -0.314 0.000 1.074 200 L CA 1.667 56.358 54.840 -0.248 0.000 0.745 200 L CB -1.011 40.931 42.059 -0.195 0.000 0.898 200 L HN 0.282 nan 8.230 nan 0.000 0.433 201 Q N -0.507 118.989 119.800 -0.506 0.000 2.170 201 Q HA -0.111 4.231 4.340 0.003 0.000 0.203 201 Q C 1.963 177.745 176.000 -0.363 0.000 0.976 201 Q CA 0.978 56.509 55.803 -0.452 0.000 0.858 201 Q CB -0.311 28.072 28.738 -0.592 0.000 0.907 201 Q HN 0.382 nan 8.270 nan 0.000 0.433 202 R N 0.522 120.740 120.500 -0.470 0.000 2.310 202 R HA 0.090 4.432 4.340 0.003 0.000 0.202 202 R C 0.308 176.398 176.300 -0.350 0.000 0.933 202 R CA -0.017 55.859 56.100 -0.372 0.000 1.054 202 R CB -0.701 29.361 30.300 -0.396 0.000 0.985 202 R HN 0.479 nan 8.270 nan 0.000 0.489 203 N N 0.216 118.761 118.700 -0.259 0.000 2.776 203 N HA -0.241 4.500 4.740 0.003 0.000 0.250 203 N C 0.101 175.494 175.510 -0.194 0.000 1.112 203 N CA 0.302 53.239 53.050 -0.187 0.000 0.733 203 N CB -0.767 37.620 38.487 -0.168 0.000 1.097 203 N HN 0.442 nan 8.380 nan 0.000 0.558 204 H N -0.543 118.446 119.070 -0.134 0.000 2.535 204 H HA 0.290 4.848 4.556 0.002 0.000 0.273 204 H C 0.377 175.682 175.328 -0.038 0.000 0.983 204 H CA 0.991 56.991 56.048 -0.080 0.000 1.238 204 H CB 0.361 30.063 29.762 -0.100 0.000 1.412 204 H HN 0.163 nan 8.280 nan 0.000 0.562 205 L N -0.016 121.243 121.223 0.060 0.000 2.350 205 L HA 0.320 4.661 4.340 0.003 0.000 0.260 205 L C -0.623 176.305 176.870 0.097 0.000 1.015 205 L CA -0.984 53.906 54.840 0.084 0.000 0.821 205 L CB 2.488 44.578 42.059 0.051 0.000 1.370 205 L HN 0.054 nan 8.230 nan 0.000 0.416 206 Q N 1.272 121.160 119.800 0.146 0.000 2.256 206 Q HA 0.331 4.673 4.340 0.003 0.000 0.257 206 Q C -1.114 175.035 176.000 0.247 0.000 0.936 206 Q CA -0.747 55.146 55.803 0.150 0.000 0.903 206 Q CB 1.645 30.434 28.738 0.086 0.000 1.263 206 Q HN 0.488 nan 8.270 nan 0.000 0.440 207 F N 3.970 123.992 119.950 0.120 0.000 2.608 207 F HA 0.156 4.685 4.527 0.003 0.000 0.380 207 F C -0.975 174.869 175.800 0.073 0.000 1.083 207 F CA 0.239 58.337 58.000 0.163 0.000 1.266 207 F CB 0.589 39.641 39.000 0.087 0.000 1.076 207 F HN 0.262 nan 8.300 nan 0.000 0.574 208 V N 8.213 127.624 119.914 -0.840 0.000 2.378 208 V HA 0.314 4.435 4.120 0.003 0.000 0.288 208 V C -2.221 173.254 176.094 -1.032 0.000 1.016 208 V CA -1.940 59.890 62.300 -0.783 0.000 0.840 208 V CB 1.426 32.709 31.823 -0.900 0.000 0.994 208 V HN 0.629 nan 8.190 nan 0.000 0.431 209 P HA 0.236 nan 4.420 nan 0.000 0.271 209 P C -2.201 175.005 177.300 -0.156 0.000 1.226 209 P CA -1.488 61.478 63.100 -0.224 0.000 0.765 209 P CB 0.528 32.271 31.700 0.073 0.000 0.835 210 P HA -0.214 nan 4.420 nan 0.000 0.217 210 P C 1.472 178.886 177.300 0.190 0.000 1.148 210 P CA 1.684 64.771 63.100 -0.021 0.000 0.828 210 P CB -0.280 31.240 31.700 -0.299 0.000 0.783 211 S N -1.182 114.594 115.700 0.127 0.000 2.442 211 S HA -0.159 4.313 4.470 0.003 0.000 0.236 211 S C 1.807 176.454 174.600 0.078 0.000 1.007 211 S CA 1.776 60.056 58.200 0.132 0.000 0.965 211 S CB -2.046 61.208 63.200 0.090 0.000 0.773 211 S HN 0.322 nan 8.310 nan 0.000 0.504 212 T N -0.068 114.509 114.554 0.039 0.000 3.113 212 T HA 0.243 4.594 4.350 0.003 0.000 0.263 212 T C 0.728 175.429 174.700 0.001 0.000 1.143 212 T CA -0.131 61.973 62.100 0.006 0.000 1.090 212 T CB -0.634 68.216 68.868 -0.031 0.000 0.922 212 T HN 0.307 nan 8.240 nan 0.000 0.521 213 I N 2.826 123.414 120.570 0.030 0.000 2.416 213 I HA 0.394 4.565 4.170 0.003 0.000 0.288 213 I C -0.236 175.862 176.117 -0.032 0.000 1.051 213 I CA -0.510 60.793 61.300 0.005 0.000 1.375 213 I CB 0.596 38.621 38.000 0.041 0.000 1.407 213 I HN 0.201 nan 8.210 nan 0.000 0.516 214 D N 6.035 126.412 120.400 -0.038 0.000 2.549 214 D HA 0.221 4.863 4.640 0.003 0.000 0.251 214 D C 0.665 176.938 176.300 -0.045 0.000 1.153 214 D CA -0.514 53.460 54.000 -0.042 0.000 0.861 214 D CB 2.221 43.009 40.800 -0.020 0.000 1.207 214 D HN 0.195 nan 8.370 nan 0.000 0.543 215 V N 3.111 122.976 119.914 -0.081 0.000 2.490 215 V HA -0.196 3.926 4.120 0.003 0.000 0.250 215 V C 2.378 178.454 176.094 -0.030 0.000 1.061 215 V CA 2.210 64.456 62.300 -0.090 0.000 1.064 215 V CB -0.521 31.190 31.823 -0.187 0.000 0.670 215 V HN 0.734 nan 8.190 nan 0.000 0.461 216 S N 0.282 115.967 115.700 -0.025 0.000 2.537 216 S HA -0.140 4.332 4.470 0.003 0.000 0.240 216 S C 1.703 176.330 174.600 0.045 0.000 0.981 216 S CA 1.087 59.297 58.200 0.016 0.000 0.948 216 S CB -0.328 62.872 63.200 -0.000 0.000 0.759 216 S HN 0.682 nan 8.310 nan 0.000 0.531 217 R N 0.614 121.137 120.500 0.038 0.000 2.476 217 R HA 0.306 4.647 4.340 0.003 0.000 0.276 217 R C 0.142 176.474 176.300 0.054 0.000 0.941 217 R CA 0.195 56.318 56.100 0.038 0.000 1.088 217 R CB 1.152 31.461 30.300 0.016 0.000 1.216 217 R HN 0.487 nan 8.270 nan 0.000 0.533 218 V N -0.583 119.386 119.914 0.091 0.000 2.743 218 V HA 0.353 4.475 4.120 0.003 0.000 0.301 218 V C -0.027 176.151 176.094 0.140 0.000 1.057 218 V CA -0.930 61.438 62.300 0.113 0.000 1.006 218 V CB 1.765 33.665 31.823 0.129 0.000 1.024 218 V HN -0.090 nan 8.190 nan 0.000 0.473 219 E N 4.707 124.946 120.200 0.064 0.000 2.316 219 E HA 0.349 4.700 4.350 0.003 0.000 0.275 219 E C -1.829 174.720 176.600 -0.085 0.000 1.029 219 E CA -2.003 54.386 56.400 -0.019 0.000 0.871 219 E CB 1.458 31.135 29.700 -0.039 0.000 1.022 219 E HN 0.604 nan 8.360 nan 0.000 0.418 220 P HA -0.141 nan 4.420 nan 0.000 0.217 220 P C -0.335 176.830 177.300 -0.224 0.000 1.148 220 P CA 1.008 63.725 63.100 -0.637 0.000 0.834 220 P CB 0.232 31.540 31.700 -0.653 0.000 0.783 221 L N -1.359 119.711 121.223 -0.255 0.000 2.514 221 L HA 0.479 4.821 4.340 0.003 0.000 0.257 221 L C -2.821 173.964 176.870 -0.141 0.000 1.101 221 L CA -2.274 52.429 54.840 -0.227 0.000 0.911 221 L CB 1.242 43.002 42.059 -0.499 0.000 1.162 221 L HN -0.266 nan 8.230 nan 0.000 0.477 222 P HA 0.267 nan 4.420 nan 0.000 0.269 222 P C -2.465 174.816 177.300 -0.032 0.000 1.215 222 P CA -0.699 62.380 63.100 -0.034 0.000 0.780 222 P CB -0.230 31.470 31.700 -0.000 0.000 0.898 223 P HA -0.020 nan 4.420 nan 0.000 0.271 223 P C -0.081 177.211 177.300 -0.012 0.000 1.233 223 P CA 0.069 63.167 63.100 -0.004 0.000 0.789 223 P CB 0.371 32.070 31.700 -0.002 0.000 0.951 224 H N 1.194 120.169 119.070 -0.158 0.000 2.948 224 H HA 0.131 4.689 4.556 0.002 0.000 0.351 224 H C -0.861 174.348 175.328 -0.198 0.000 1.079 224 H CA 0.067 55.937 56.048 -0.297 0.000 1.407 224 H CB 0.389 29.664 29.762 -0.813 0.000 1.373 224 H HN 0.278 nan 8.280 nan 0.000 0.605 225 L N 7.629 128.409 121.223 -0.738 0.000 2.388 225 L HA 0.289 4.630 4.340 0.003 0.000 0.267 225 L C -2.365 174.016 176.870 -0.815 0.000 0.995 225 L CA -1.985 52.519 54.840 -0.561 0.000 0.864 225 L CB 1.874 43.781 42.059 -0.255 0.000 1.216 225 L HN 0.594 nan 8.230 nan 0.000 0.430 226 P HA -0.008 nan 4.420 nan 0.000 0.262 226 P C -0.849 176.330 177.300 -0.201 0.000 1.182 226 P CA 0.275 63.140 63.100 -0.391 0.000 0.761 226 P CB 0.482 32.113 31.700 -0.116 0.000 0.795 227 L N 4.094 125.245 121.223 -0.120 0.000 2.282 227 L HA 0.333 4.675 4.340 0.003 0.000 0.288 227 L C 0.360 177.280 176.870 0.084 0.000 1.033 227 L CA -0.268 54.512 54.840 -0.100 0.000 0.807 227 L CB 0.937 42.857 42.059 -0.232 0.000 1.209 227 L HN 0.396 nan 8.230 nan 0.000 0.423 228 E N 2.420 122.731 120.200 0.186 0.000 2.238 228 E HA 0.262 4.613 4.350 0.003 0.000 0.267 228 E C -1.041 175.793 176.600 0.391 0.000 0.887 228 E CA -0.892 55.653 56.400 0.241 0.000 0.769 228 E CB 2.044 31.827 29.700 0.138 0.000 1.187 228 E HN 0.484 nan 8.360 nan 0.000 0.416 229 E N 2.473 122.816 120.200 0.237 0.000 2.568 229 E HA -0.019 4.332 4.350 0.003 0.000 0.262 229 E C -2.295 174.250 176.600 -0.092 0.000 0.961 229 E CA -0.627 55.771 56.400 -0.002 0.000 0.945 229 E CB -0.190 29.486 29.700 -0.040 0.000 0.924 229 E HN 0.121 nan 8.360 nan 0.000 0.467 230 P HA -0.048 nan 4.420 nan 0.000 0.259 230 P C -0.350 176.879 177.300 -0.119 0.000 1.211 230 P CA 0.287 63.248 63.100 -0.232 0.000 0.810 230 P CB 0.604 32.081 31.700 -0.373 0.000 0.815 231 A N 3.699 126.493 122.820 -0.043 0.000 2.206 231 A HA -0.083 4.239 4.320 0.003 0.000 0.211 231 A C 1.111 178.681 177.584 -0.022 0.000 1.158 231 A CA 0.780 52.803 52.037 -0.022 0.000 0.761 231 A CB -0.498 18.506 19.000 0.006 0.000 0.801 231 A HN 0.503 nan 8.150 nan 0.000 0.473 232 D N -1.077 119.306 120.400 -0.027 0.000 2.587 232 D HA 0.118 4.759 4.640 0.003 0.000 0.233 232 D C 0.156 176.438 176.300 -0.031 0.000 1.213 232 D CA 0.044 54.032 54.000 -0.019 0.000 0.827 232 D CB -0.326 40.470 40.800 -0.007 0.000 1.006 232 D HN 0.353 nan 8.370 nan 0.000 0.490 233 E N -1.163 119.010 120.200 -0.046 0.000 3.916 233 E HA -0.213 4.139 4.350 0.003 0.000 0.331 233 E C 1.044 177.603 176.600 -0.069 0.000 0.729 233 E CA 0.907 57.277 56.400 -0.051 0.000 1.222 233 E CB -1.749 27.932 29.700 -0.032 0.000 1.633 233 E HN 0.675 nan 8.360 nan 0.000 0.437 234 G N 0.415 109.165 108.800 -0.085 0.000 2.141 234 G HA2 -0.333 3.629 3.960 0.003 0.000 0.231 234 G HA3 -0.333 3.629 3.960 0.003 0.000 0.231 234 G C 0.637 175.503 174.900 -0.056 0.000 0.984 234 G CA 0.648 45.687 45.100 -0.102 0.000 0.660 234 G HN 0.247 nan 8.290 nan 0.000 0.525 235 L N 0.887 122.090 121.223 -0.033 0.000 2.046 235 L HA 0.173 4.514 4.340 0.003 0.000 0.208 235 L C 2.417 179.291 176.870 0.006 0.000 1.077 235 L CA 3.100 57.934 54.840 -0.009 0.000 0.747 235 L CB -0.286 41.772 42.059 -0.001 0.000 0.896 235 L HN 0.509 nan 8.230 nan 0.000 0.432 236 E N -0.624 119.581 120.200 0.009 0.000 2.047 236 E HA -0.229 4.122 4.350 0.003 0.000 0.191 236 E C 2.317 178.933 176.600 0.026 0.000 0.987 236 E CA 1.260 57.679 56.400 0.031 0.000 0.799 236 E CB -0.260 29.462 29.700 0.036 0.000 0.752 236 E HN 0.550 nan 8.360 nan 0.000 0.449 237 L N 0.412 121.636 121.223 0.001 0.000 1.990 237 L HA -0.188 4.154 4.340 0.003 0.000 0.213 237 L C 2.444 179.315 176.870 0.003 0.000 1.072 237 L CA 2.012 56.851 54.840 -0.002 0.000 0.755 237 L CB -0.812 41.218 42.059 -0.049 0.000 0.889 237 L HN 0.357 nan 8.230 nan 0.000 0.432 238 G N -1.930 106.867 108.800 -0.005 0.000 2.422 238 G HA2 -0.211 3.751 3.960 0.003 0.000 0.218 238 G HA3 -0.211 3.751 3.960 0.003 0.000 0.218 238 G C 1.439 176.353 174.900 0.023 0.000 1.140 238 G CA 1.031 46.130 45.100 -0.002 0.000 0.775 238 G HN 0.371 nan 8.290 nan 0.000 0.545 239 T N 0.551 115.129 114.554 0.040 0.000 2.857 239 T HA -0.064 4.287 4.350 0.003 0.000 0.266 239 T C 2.387 177.153 174.700 0.111 0.000 1.048 239 T CA 1.290 63.432 62.100 0.070 0.000 1.139 239 T CB -0.095 68.819 68.868 0.076 0.000 0.874 239 T HN 0.329 nan 8.240 nan 0.000 0.455 240 Q N 0.248 120.109 119.800 0.103 0.000 2.020 240 Q HA -0.035 4.306 4.340 0.003 0.000 0.198 240 Q C 2.612 178.672 176.000 0.100 0.000 0.974 240 Q CA 1.004 56.897 55.803 0.150 0.000 0.829 240 Q CB -0.367 28.428 28.738 0.094 0.000 0.894 240 Q HN 0.282 nan 8.270 nan 0.000 0.433 241 V N 1.352 121.283 119.914 0.028 0.000 2.278 241 V HA -0.310 3.812 4.120 0.003 0.000 0.251 241 V C 2.206 178.333 176.094 0.054 0.000 1.062 241 V CA 1.784 64.071 62.300 -0.022 0.000 1.038 241 V CB -0.501 31.276 31.823 -0.076 0.000 0.646 241 V HN 0.369 nan 8.190 nan 0.000 0.447 242 L N -0.455 120.807 121.223 0.066 0.000 2.156 242 L HA -0.148 4.194 4.340 0.003 0.000 0.208 242 L C 2.292 179.259 176.870 0.162 0.000 1.095 242 L CA 1.691 56.590 54.840 0.098 0.000 0.770 242 L CB -0.509 41.594 42.059 0.073 0.000 0.914 242 L HN 0.389 nan 8.230 nan 0.000 0.439 243 D N -0.251 120.253 120.400 0.173 0.000 2.149 243 D HA -0.231 4.411 4.640 0.003 0.000 0.201 243 D C 1.977 178.374 176.300 0.162 0.000 0.972 243 D CA 0.880 55.032 54.000 0.254 0.000 0.835 243 D CB 0.030 41.043 40.800 0.354 0.000 0.966 243 D HN 0.201 nan 8.370 nan 0.000 0.476 244 F N 0.810 120.558 119.950 -0.336 0.000 2.095 244 F HA -0.119 4.410 4.527 0.003 0.000 0.298 244 F C 1.874 177.688 175.800 0.023 0.000 1.104 244 F CA 1.380 59.011 58.000 -0.615 0.000 1.232 244 F CB -0.273 38.376 39.000 -0.585 0.000 0.987 244 F HN -0.031 nan 8.300 nan 0.000 0.475 245 L N -0.483 120.882 121.223 0.237 0.000 2.046 245 L HA -0.254 4.088 4.340 0.003 0.000 0.208 245 L C 2.762 179.739 176.870 0.179 0.000 1.077 245 L CA 1.726 56.683 54.840 0.196 0.000 0.747 245 L CB -1.354 40.800 42.059 0.158 0.000 0.896 245 L HN 0.324 nan 8.230 nan 0.000 0.432 246 H N 0.154 119.317 119.070 0.155 0.000 2.319 246 H HA -0.271 4.287 4.556 0.003 0.000 0.299 246 H C 2.287 177.725 175.328 0.183 0.000 1.092 246 H CA 2.279 58.460 56.048 0.223 0.000 1.302 246 H CB -0.209 29.695 29.762 0.236 0.000 1.373 246 H HN 0.287 nan 8.280 nan 0.000 0.497 247 F N 0.727 120.686 119.950 0.015 0.000 2.091 247 F HA -0.253 4.276 4.527 0.003 0.000 0.299 247 F C 2.013 177.658 175.800 -0.258 0.000 1.103 247 F CA 1.749 59.665 58.000 -0.139 0.000 1.228 247 F CB -0.659 38.258 39.000 -0.138 0.000 0.984 247 F HN 0.060 nan 8.300 nan 0.000 0.477 248 F N -0.342 119.629 119.950 0.035 0.000 2.558 248 F HA 0.019 4.548 4.527 0.002 0.000 0.298 248 F C 1.933 177.786 175.800 0.088 0.000 1.119 248 F CA 0.666 58.719 58.000 0.088 0.000 1.451 248 F CB -0.418 38.613 39.000 0.052 0.000 1.091 248 F HN -0.021 nan 8.300 nan 0.000 0.563 249 L N -1.551 119.679 121.223 0.012 0.000 2.253 249 L HA -0.038 4.304 4.340 0.003 0.000 0.205 249 L C 1.914 178.484 176.870 -0.500 0.000 1.078 249 L CA 0.869 55.557 54.840 -0.253 0.000 0.805 249 L CB -0.165 41.618 42.059 -0.459 0.000 0.963 249 L HN 0.156 nan 8.230 nan 0.000 0.459 250 H N -1.806 117.120 119.070 -0.239 0.000 3.046 250 H HA 0.227 4.784 4.556 0.003 0.000 0.262 250 H C 1.026 176.158 175.328 -0.326 0.000 1.044 250 H CA 0.261 56.120 56.048 -0.315 0.000 1.209 250 H CB 1.025 30.500 29.762 -0.479 0.000 1.507 250 H HN 0.366 nan 8.280 nan 0.000 0.507 251 E N 0.191 120.177 120.200 -0.356 0.000 2.357 251 E HA 0.034 4.386 4.350 0.003 0.000 0.202 251 E C -0.063 176.239 176.600 -0.497 0.000 0.855 251 E CA -0.300 55.850 56.400 -0.418 0.000 1.048 251 E CB 0.522 29.908 29.700 -0.524 0.000 1.037 251 E HN -0.012 nan 8.360 nan 0.000 0.499 252 F N 3.395 122.825 119.950 -0.867 0.000 2.541 252 F HA 0.048 4.577 4.527 0.003 0.000 0.378 252 F C 0.014 175.667 175.800 -0.244 0.000 1.068 252 F CA -0.411 57.255 58.000 -0.556 0.000 1.199 252 F CB 0.535 39.239 39.000 -0.493 0.000 1.091 252 F HN -0.223 nan 8.300 nan 0.000 0.555 253 D N 4.198 124.064 120.400 -0.889 0.000 2.456 253 D HA 0.095 4.736 4.640 0.003 0.000 0.219 253 D C 0.909 176.617 176.300 -0.987 0.000 1.126 253 D CA 0.048 53.643 54.000 -0.675 0.000 0.890 253 D CB 0.822 41.390 40.800 -0.387 0.000 1.025 253 D HN 0.584 nan 8.370 nan 0.000 0.511 254 S N 2.099 117.335 115.700 -0.774 0.000 2.507 254 S HA -0.118 4.354 4.470 0.003 0.000 0.235 254 S C 1.106 175.583 174.600 -0.204 0.000 0.988 254 S CA 0.430 58.326 58.200 -0.506 0.000 0.944 254 S CB 0.240 63.510 63.200 0.117 0.000 0.762 254 S HN 0.374 nan 8.310 nan 0.000 0.526 255 D N 1.612 121.903 120.400 -0.182 0.000 2.249 255 D HA 0.109 4.750 4.640 0.003 0.000 0.205 255 D C 1.631 177.875 176.300 -0.094 0.000 0.962 255 D CA 0.859 54.811 54.000 -0.080 0.000 0.860 255 D CB 0.077 40.842 40.800 -0.059 0.000 0.955 255 D HN 0.528 nan 8.370 nan 0.000 0.505 256 K N -0.442 119.854 120.400 -0.174 0.000 2.425 256 K HA 0.189 4.510 4.320 0.003 0.000 0.201 256 K C 0.575 177.087 176.600 -0.146 0.000 1.128 256 K CA 0.014 56.221 56.287 -0.134 0.000 1.000 256 K CB 1.356 33.782 32.500 -0.124 0.000 0.961 256 K HN 0.051 nan 8.250 nan 0.000 0.555 257 Q N 0.768 120.416 119.800 -0.253 0.000 2.359 257 Q HA 0.498 4.840 4.340 0.003 0.000 0.275 257 Q C -1.085 174.915 176.000 0.000 0.000 1.082 257 Q CA -0.938 54.763 55.803 -0.171 0.000 0.849 257 Q CB 3.095 31.676 28.738 -0.261 0.000 1.377 257 Q HN -0.181 nan 8.270 nan 0.000 0.452 258 V N 1.882 121.846 119.914 0.082 0.000 2.531 258 V HA 0.344 4.465 4.120 0.003 0.000 0.301 258 V C -0.425 175.559 176.094 -0.184 0.000 1.034 258 V CA -0.707 61.609 62.300 0.027 0.000 0.865 258 V CB 1.611 33.384 31.823 -0.082 0.000 0.995 258 V HN 0.651 nan 8.190 nan 0.000 0.424 259 I N 4.139 124.455 120.570 -0.423 0.000 2.578 259 I HA 0.211 4.382 4.170 0.003 0.000 0.286 259 I C 0.613 176.426 176.117 -0.506 0.000 1.126 259 I CA 1.210 61.961 61.300 -0.916 0.000 1.380 259 I CB 0.556 38.121 38.000 -0.725 0.000 1.408 259 I HN 0.643 nan 8.210 nan 0.000 0.532 260 S N 6.461 121.876 115.700 -0.474 0.000 2.548 260 S HA 0.585 5.057 4.470 0.003 0.000 0.276 260 S C 0.115 174.784 174.600 0.115 0.000 1.129 260 S CA -0.745 57.390 58.200 -0.109 0.000 0.931 260 S CB 1.151 64.298 63.200 -0.089 0.000 1.068 260 S HN 0.556 nan 8.310 nan 0.000 0.480 261 L N 4.017 125.309 121.223 0.115 0.000 2.769 261 L HA 0.341 4.683 4.340 0.003 0.000 0.240 261 L C 0.975 178.020 176.870 0.292 0.000 1.163 261 L CA -0.052 54.930 54.840 0.237 0.000 0.962 261 L CB -0.394 41.748 42.059 0.138 0.000 1.258 261 L HN 0.530 nan 8.230 nan 0.000 0.513 262 N N 0.640 119.445 118.700 0.174 0.000 2.409 262 N HA 0.039 4.780 4.740 0.003 0.000 0.179 262 N C 0.126 175.798 175.510 0.269 0.000 1.032 262 N CA 0.710 53.851 53.050 0.152 0.000 0.898 262 N CB 0.302 38.798 38.487 0.014 0.000 0.971 262 N HN 0.247 nan 8.380 nan 0.000 0.441 263 R N -0.733 119.871 120.500 0.173 0.000 2.680 263 R HA 0.359 4.700 4.340 0.003 0.000 0.269 263 R C -2.761 173.273 176.300 -0.442 0.000 1.026 263 R CA -1.589 54.395 56.100 -0.192 0.000 0.889 263 R CB 2.235 32.456 30.300 -0.131 0.000 1.241 263 R HN -0.057 nan 8.270 nan 0.000 0.463 264 P HA 0.314 nan 4.420 nan 0.000 0.279 264 P C 0.146 177.297 177.300 -0.248 0.000 1.252 264 P CA 0.218 62.957 63.100 -0.602 0.000 0.811 264 P CB 1.135 32.397 31.700 -0.730 0.000 1.035 265 G N 1.278 110.005 108.800 -0.121 0.000 2.584 265 G HA2 -0.168 3.794 3.960 0.003 0.000 0.229 265 G HA3 -0.168 3.794 3.960 0.003 0.000 0.229 265 G C -0.829 174.107 174.900 0.060 0.000 1.320 265 G CA -0.593 44.480 45.100 -0.046 0.000 0.891 265 G HN 0.546 nan 8.290 nan 0.000 0.573 266 I N 1.298 121.900 120.570 0.053 0.000 2.396 266 I HA 0.488 4.660 4.170 0.003 0.000 0.292 266 I C 0.883 177.022 176.117 0.037 0.000 0.999 266 I CA -0.023 61.337 61.300 0.099 0.000 1.310 266 I CB 0.862 38.899 38.000 0.062 0.000 1.404 266 I HN 0.507 nan 8.210 nan 0.000 0.496 267 T N 4.700 119.276 114.554 0.037 0.000 2.797 267 T HA 0.446 4.798 4.350 0.003 0.000 0.279 267 T C 0.323 174.986 174.700 -0.063 0.000 0.991 267 T CA -0.529 61.542 62.100 -0.048 0.000 0.979 267 T CB 1.429 70.241 68.868 -0.093 0.000 0.943 267 T HN 0.749 nan 8.240 nan 0.000 0.444 268 T N 0.533 115.031 114.554 -0.093 0.000 2.928 268 T HA 0.431 4.782 4.350 0.003 0.000 0.284 268 T C 1.225 175.848 174.700 -0.129 0.000 1.008 268 T CA -0.935 61.109 62.100 -0.093 0.000 1.057 268 T CB 1.333 70.153 68.868 -0.079 0.000 1.018 268 T HN 0.461 nan 8.240 nan 0.000 0.493 269 K N 0.517 120.865 120.400 -0.085 0.000 2.097 269 K HA -0.121 4.201 4.320 0.003 0.000 0.206 269 K C 2.087 178.634 176.600 -0.089 0.000 1.049 269 K CA 1.373 57.627 56.287 -0.057 0.000 0.933 269 K CB -0.121 32.391 32.500 0.020 0.000 0.717 269 K HN 0.653 nan 8.250 nan 0.000 0.442 270 E N 1.354 121.509 120.200 -0.075 0.000 2.110 270 E HA -0.196 4.156 4.350 0.003 0.000 0.193 270 E C 1.755 178.298 176.600 -0.096 0.000 0.988 270 E CA 1.508 57.868 56.400 -0.067 0.000 0.804 270 E CB 0.051 29.721 29.700 -0.050 0.000 0.745 270 E HN 0.420 nan 8.360 nan 0.000 0.458 271 E N -0.082 120.044 120.200 -0.123 0.000 2.268 271 E HA -0.149 4.203 4.350 0.003 0.000 0.195 271 E C 1.680 178.161 176.600 -0.198 0.000 0.995 271 E CA 0.792 57.109 56.400 -0.138 0.000 0.836 271 E CB -0.196 29.427 29.700 -0.129 0.000 0.763 271 E HN 0.305 nan 8.360 nan 0.000 0.491 272 L N 0.536 121.576 121.223 -0.305 0.000 2.529 272 L HA 0.059 4.400 4.340 0.003 0.000 0.223 272 L C 0.107 176.809 176.870 -0.280 0.000 1.113 272 L CA 0.077 54.627 54.840 -0.484 0.000 0.861 272 L CB -0.104 41.273 42.059 -1.136 0.000 1.012 272 L HN 0.054 nan 8.230 nan 0.000 0.461 273 D N -0.674 119.646 120.400 -0.133 0.000 2.800 273 D HA -0.192 4.449 4.640 0.003 0.000 0.232 273 D C -0.717 175.617 176.300 0.057 0.000 1.137 273 D CA 0.565 54.555 54.000 -0.017 0.000 0.718 273 D CB -0.911 39.896 40.800 0.012 0.000 1.084 273 D HN 0.222 nan 8.370 nan 0.000 0.432 274 W N 1.349 122.411 121.300 -0.398 0.000 1.828 274 W HA 0.334 4.995 4.660 0.003 0.000 0.369 274 W C 0.957 177.186 176.519 -0.483 0.000 0.764 274 W CA -0.524 56.308 57.345 -0.854 0.000 1.660 274 W CB -0.457 28.556 29.460 -0.745 0.000 1.843 274 W HN -0.028 nan 8.180 nan 0.000 0.286 275 T N -3.170 111.337 114.554 -0.079 0.000 2.883 275 T HA 0.376 4.728 4.350 0.003 0.000 0.284 275 T C 1.187 175.986 174.700 0.166 0.000 1.041 275 T CA -0.811 61.331 62.100 0.070 0.000 1.007 275 T CB 2.520 71.423 68.868 0.059 0.000 1.220 275 T HN 0.073 nan 8.240 nan 0.000 0.552 276 K N 0.046 120.527 120.400 0.134 0.000 2.063 276 K HA -0.132 4.190 4.320 0.003 0.000 0.208 276 K C 2.463 179.137 176.600 0.123 0.000 1.048 276 K CA 1.562 57.922 56.287 0.122 0.000 0.928 276 K CB -0.495 32.053 32.500 0.079 0.000 0.713 276 K HN 0.595 nan 8.250 nan 0.000 0.442 277 S N 0.203 115.988 115.700 0.141 0.000 2.370 277 S HA -0.186 4.286 4.470 0.003 0.000 0.226 277 S C 1.969 176.778 174.600 0.350 0.000 1.033 277 S CA 1.446 59.776 58.200 0.216 0.000 1.011 277 S CB -0.241 63.093 63.200 0.223 0.000 0.852 277 S HN 0.423 nan 8.310 nan 0.000 0.457 278 A N 0.935 123.941 122.820 0.309 0.000 1.933 278 A HA -0.055 4.266 4.320 0.003 0.000 0.218 278 A C 1.992 179.795 177.584 0.366 0.000 1.175 278 A CA 1.542 53.811 52.037 0.387 0.000 0.628 278 A CB -0.722 18.446 19.000 0.279 0.000 0.814 278 A HN 0.733 nan 8.150 nan 0.000 0.444 279 E N -0.022 120.340 120.200 0.270 0.000 2.160 279 E HA -0.207 4.144 4.350 0.003 0.000 0.195 279 E C 1.228 177.772 176.600 -0.093 0.000 0.991 279 E CA 1.194 57.609 56.400 0.025 0.000 0.810 279 E CB -0.203 29.485 29.700 -0.019 0.000 0.742 279 E HN 0.554 nan 8.360 nan 0.000 0.466 280 D N -0.252 120.065 120.400 -0.137 0.000 2.178 280 D HA -0.131 4.510 4.640 0.003 0.000 0.201 280 D C 1.428 177.408 176.300 -0.534 0.000 0.980 280 D CA 1.051 54.809 54.000 -0.403 0.000 0.842 280 D CB -0.123 40.303 40.800 -0.624 0.000 0.948 280 D HN 0.227 nan 8.370 nan 0.000 0.472 281 F N 0.593 120.549 119.950 0.011 0.000 2.656 281 F HA 0.307 4.836 4.527 0.003 0.000 0.291 281 F C 1.254 177.056 175.800 0.003 0.000 1.122 281 F CA -0.256 57.752 58.000 0.013 0.000 1.427 281 F CB 0.035 39.054 39.000 0.032 0.000 1.125 281 F HN -0.229 nan 8.300 nan 0.000 0.583 282 A N 1.677 124.576 122.820 0.132 0.000 2.302 282 A HA 0.595 4.917 4.320 0.003 0.000 0.295 282 A C -0.004 177.542 177.584 -0.063 0.000 1.235 282 A CA -0.222 51.847 52.037 0.054 0.000 0.876 282 A CB 0.073 19.107 19.000 0.056 0.000 1.133 282 A HN 0.323 nan 8.150 nan 0.000 0.533 283 R N 2.799 123.280 120.500 -0.032 0.000 2.514 283 R HA 0.602 4.943 4.340 0.003 0.000 0.296 283 R C -1.454 174.826 176.300 -0.034 0.000 1.012 283 R CA -0.340 55.727 56.100 -0.055 0.000 0.897 283 R CB 1.311 31.592 30.300 -0.032 0.000 1.184 283 R HN 0.810 nan 8.270 nan 0.000 0.440 284 M N 3.651 123.220 119.600 -0.051 0.000 2.311 284 M HA 0.332 4.814 4.480 0.003 0.000 0.325 284 M C -0.465 175.826 176.300 -0.014 0.000 1.061 284 M CA -0.244 55.041 55.300 -0.025 0.000 0.957 284 M CB 1.657 34.236 32.600 -0.035 0.000 1.646 284 M HN 0.716 nan 8.290 nan 0.000 0.434 285 N N 3.159 121.860 118.700 0.002 0.000 2.714 285 N HA -0.188 4.553 4.740 0.003 0.000 0.252 285 N C 0.545 176.055 175.510 0.000 0.000 1.014 285 N CA 1.489 54.543 53.050 0.007 0.000 0.735 285 N CB -1.654 36.840 38.487 0.011 0.000 0.924 285 N HN 1.184 nan 8.380 nan 0.000 0.540 286 G N -1.315 107.483 108.800 -0.003 0.000 2.155 286 G HA2 -0.336 3.626 3.960 0.003 0.000 0.257 286 G HA3 -0.336 3.626 3.960 0.003 0.000 0.257 286 G C -0.127 174.762 174.900 -0.017 0.000 0.983 286 G CA 0.910 46.005 45.100 -0.007 0.000 0.676 286 G HN 0.682 nan 8.290 nan 0.000 0.528 287 E N -0.831 119.353 120.200 -0.028 0.000 2.429 287 E HA 0.485 4.836 4.350 0.003 0.000 0.276 287 E C -0.156 176.394 176.600 -0.084 0.000 0.953 287 E CA -1.052 55.324 56.400 -0.041 0.000 0.787 287 E CB 1.303 30.992 29.700 -0.020 0.000 1.307 287 E HN 0.157 nan 8.360 nan 0.000 0.458 288 K N 1.603 121.929 120.400 -0.124 0.000 2.448 288 K HA 0.104 4.425 4.320 0.003 0.000 0.278 288 K C -0.357 176.041 176.600 -0.336 0.000 1.009 288 K CA -0.194 55.937 56.287 -0.260 0.000 0.995 288 K CB 0.627 32.915 32.500 -0.355 0.000 0.917 288 K HN 0.295 nan 8.250 nan 0.000 0.481 289 V N 4.495 124.162 119.914 -0.411 0.000 2.539 289 V HA 0.349 4.471 4.120 0.003 0.000 0.292 289 V C -0.702 174.937 176.094 -0.759 0.000 1.045 289 V CA -0.422 61.587 62.300 -0.485 0.000 0.945 289 V CB 1.215 32.739 31.823 -0.497 0.000 0.993 289 V HN 0.796 nan 8.190 nan 0.000 0.464 290 H N 4.607 123.389 119.070 -0.479 0.000 2.533 290 H HA 0.442 5.000 4.556 0.003 0.000 0.343 290 H C -1.307 173.703 175.328 -0.529 0.000 1.160 290 H CA -0.186 55.626 56.048 -0.394 0.000 1.218 290 H CB 1.903 31.557 29.762 -0.179 0.000 1.566 290 H HN 0.846 nan 8.280 nan 0.000 0.522 291 Y N 0.928 121.245 120.300 0.029 0.000 2.672 291 Y HA 0.081 4.632 4.550 0.003 0.000 0.272 291 Y C 1.427 177.385 175.900 0.097 0.000 1.055 291 Y CA -0.424 57.676 58.100 -0.000 0.000 1.151 291 Y CB 0.481 38.921 38.460 -0.033 0.000 1.190 291 Y HN 0.446 nan 8.280 nan 0.000 0.574 292 Q N -0.365 119.578 119.800 0.237 0.000 2.123 292 Q HA -0.066 4.275 4.340 0.003 0.000 0.196 292 Q C 0.277 176.484 176.000 0.345 0.000 0.958 292 Q CA 0.876 56.818 55.803 0.232 0.000 0.841 292 Q CB 0.527 29.361 28.738 0.159 0.000 0.915 292 Q HN 0.555 nan 8.270 nan 0.000 0.455 293 W N 0.849 122.217 121.300 0.114 0.000 2.424 293 W HA 0.324 4.986 4.660 0.002 0.000 0.318 293 W C -1.421 175.200 176.519 0.170 0.000 1.016 293 W CA -0.987 56.448 57.345 0.151 0.000 1.268 293 W CB 1.210 30.711 29.460 0.069 0.000 1.297 293 W HN -0.163 nan 8.180 nan 0.000 0.428 294 C N 7.239 126.571 119.300 0.054 0.000 2.273 294 C HA 0.564 5.026 4.460 0.003 0.000 0.328 294 C C 0.282 175.305 174.990 0.054 0.000 1.275 294 C CA -0.242 58.899 59.018 0.206 0.000 1.704 294 C CB -0.361 27.633 27.740 0.424 0.000 2.326 294 C HN 0.451 nan 8.230 nan 0.000 0.517 295 I N 2.981 123.652 120.570 0.169 0.000 2.503 295 I HA 0.264 4.436 4.170 0.003 0.000 0.282 295 I C -0.069 176.180 176.117 0.220 0.000 1.059 295 I CA -0.113 61.216 61.300 0.048 0.000 1.081 295 I CB 1.066 39.047 38.000 -0.032 0.000 1.210 295 I HN 0.651 nan 8.210 nan 0.000 0.450 296 E N 4.859 125.163 120.200 0.172 0.000 2.289 296 E HA 0.101 4.452 4.350 0.003 0.000 0.278 296 E C -0.755 175.926 176.600 0.134 0.000 1.032 296 E CA -0.464 56.068 56.400 0.220 0.000 0.854 296 E CB 1.108 30.771 29.700 -0.061 0.000 1.046 296 E HN 0.528 nan 8.360 nan 0.000 0.409 297 D N 4.532 125.058 120.400 0.209 0.000 2.351 297 D HA 0.076 4.718 4.640 0.003 0.000 0.251 297 D C -1.719 174.624 176.300 0.070 0.000 1.137 297 D CA -1.721 52.386 54.000 0.178 0.000 0.879 297 D CB 1.272 42.229 40.800 0.261 0.000 1.181 297 D HN 0.255 nan 8.370 nan 0.000 0.448 298 P HA -0.073 nan 4.420 nan 0.000 0.223 298 P C -0.113 176.881 177.300 -0.509 0.000 1.151 298 P CA 1.140 64.047 63.100 -0.321 0.000 0.787 298 P CB 0.163 31.556 31.700 -0.512 0.000 0.788 299 Y N -1.627 118.742 120.300 0.116 0.000 2.638 299 Y HA 0.210 4.762 4.550 0.002 0.000 0.275 299 Y C 1.059 177.005 175.900 0.077 0.000 1.122 299 Y CA -0.279 57.868 58.100 0.079 0.000 1.266 299 Y CB -0.289 38.203 38.460 0.054 0.000 1.317 299 Y HN -0.220 nan 8.280 nan 0.000 0.501 300 E N 1.818 122.158 120.200 0.234 0.000 2.289 300 E HA 0.157 4.508 4.350 0.003 0.000 0.278 300 E C -0.735 175.963 176.600 0.163 0.000 1.032 300 E CA -0.595 55.912 56.400 0.178 0.000 0.854 300 E CB 2.000 31.802 29.700 0.170 0.000 1.046 300 E HN 0.074 nan 8.360 nan 0.000 0.409 301 L N 4.048 125.354 121.223 0.138 0.000 2.513 301 L HA -0.028 4.314 4.340 0.003 0.000 0.272 301 L C 0.503 177.485 176.870 0.186 0.000 1.187 301 L CA 0.560 55.482 54.840 0.136 0.000 0.895 301 L CB -0.405 41.716 42.059 0.104 0.000 1.147 301 L HN 0.601 nan 8.230 nan 0.000 0.483 302 N N 2.357 121.206 118.700 0.248 0.000 2.735 302 N HA -0.236 4.505 4.740 0.003 0.000 0.248 302 N C -0.962 174.804 175.510 0.427 0.000 1.083 302 N CA 1.029 54.326 53.050 0.413 0.000 0.703 302 N CB -1.125 37.552 38.487 0.317 0.000 1.005 302 N HN 0.509 nan 8.380 nan 0.000 0.550 303 L N 0.815 122.275 121.223 0.394 0.000 2.262 303 L HA 0.492 4.834 4.340 0.003 0.000 0.288 303 L C -0.098 176.951 176.870 0.299 0.000 1.035 303 L CA -0.720 54.279 54.840 0.264 0.000 0.820 303 L CB 0.811 42.999 42.059 0.216 0.000 1.204 303 L HN 0.189 nan 8.230 nan 0.000 0.424 304 N N 3.831 122.522 118.700 -0.014 0.000 2.401 304 N HA 0.082 4.824 4.740 0.003 0.000 0.255 304 N C 0.815 176.331 175.510 0.009 0.000 1.110 304 N CA -0.131 52.832 53.050 -0.145 0.000 0.949 304 N CB 1.280 39.417 38.487 -0.583 0.000 1.110 304 N HN 0.496 nan 8.380 nan 0.000 0.490 305 V N 2.725 122.700 119.914 0.100 0.000 2.759 305 V HA -0.040 4.081 4.120 0.003 0.000 0.256 305 V C 1.783 177.908 176.094 0.052 0.000 1.080 305 V CA 1.866 64.215 62.300 0.083 0.000 1.101 305 V CB -0.653 31.195 31.823 0.043 0.000 0.698 305 V HN 0.780 nan 8.190 nan 0.000 0.477 306 G N 0.649 109.490 108.800 0.068 0.000 3.440 306 G HA2 0.034 3.996 3.960 0.003 0.000 0.263 306 G HA3 0.034 3.996 3.960 0.003 0.000 0.263 306 G C 1.378 176.303 174.900 0.041 0.000 1.236 306 G CA 0.002 45.169 45.100 0.112 0.000 0.927 306 G HN 0.605 nan 8.290 nan 0.000 0.530 307 R N -0.358 120.121 120.500 -0.036 0.000 2.193 307 R HA 0.013 4.354 4.340 0.003 0.000 0.229 307 R C 0.870 177.169 176.300 -0.002 0.000 1.110 307 R CA 1.017 57.048 56.100 -0.115 0.000 0.988 307 R CB -0.167 30.037 30.300 -0.161 0.000 0.871 307 R HN 0.115 nan 8.270 nan 0.000 0.458 308 N N 0.895 119.602 118.700 0.012 0.000 2.280 308 N HA 0.065 4.807 4.740 0.003 0.000 0.192 308 N C -0.497 174.962 175.510 -0.085 0.000 1.109 308 N CA 0.151 53.205 53.050 0.007 0.000 0.855 308 N CB 1.036 39.525 38.487 0.003 0.000 0.974 308 N HN -0.009 nan 8.380 nan 0.000 0.482 309 V N 2.876 122.750 119.914 -0.066 0.000 2.313 309 V HA 0.053 4.175 4.120 0.003 0.000 0.252 309 V C 0.988 176.951 176.094 -0.217 0.000 1.112 309 V CA -0.355 61.882 62.300 -0.104 0.000 0.984 309 V CB -0.381 31.440 31.823 -0.004 0.000 1.157 309 V HN 0.222 nan 8.190 nan 0.000 0.493 310 T N 3.530 117.830 114.554 -0.423 0.000 2.766 310 T HA 0.231 4.583 4.350 0.003 0.000 0.295 310 T C -1.463 173.064 174.700 -0.288 0.000 1.024 310 T CA -1.522 60.219 62.100 -0.598 0.000 1.018 310 T CB 0.902 69.438 68.868 -0.554 0.000 1.002 310 T HN 0.332 nan 8.240 nan 0.000 0.532 311 P HA -0.085 nan 4.420 nan 0.000 0.217 311 P C 1.627 178.794 177.300 -0.221 0.000 1.148 311 P CA 0.499 63.518 63.100 -0.134 0.000 0.828 311 P CB -0.072 31.576 31.700 -0.086 0.000 0.783 312 L N -0.137 120.895 121.223 -0.318 0.000 2.027 312 L HA -0.103 4.238 4.340 0.003 0.000 0.206 312 L C 1.985 178.357 176.870 -0.829 0.000 1.074 312 L CA 2.010 56.519 54.840 -0.550 0.000 0.745 312 L CB -0.885 40.864 42.059 -0.516 0.000 0.898 312 L HN -0.219 nan 8.230 nan 0.000 0.433 313 K N -0.727 119.351 120.400 -0.537 0.000 2.147 313 K HA -0.202 4.120 4.320 0.003 0.000 0.205 313 K C 2.210 178.684 176.600 -0.210 0.000 1.049 313 K CA 1.251 57.352 56.287 -0.310 0.000 0.936 313 K CB -0.174 32.241 32.500 -0.141 0.000 0.722 313 K HN 0.194 nan 8.250 nan 0.000 0.446 314 R N 2.095 122.466 120.500 -0.216 0.000 2.073 314 R HA -0.180 4.161 4.340 0.003 0.000 0.234 314 R C 1.937 178.165 176.300 -0.120 0.000 1.134 314 R CA 2.140 58.150 56.100 -0.151 0.000 0.952 314 R CB -0.768 29.511 30.300 -0.035 0.000 0.850 314 R HN 0.171 nan 8.270 nan 0.000 0.433 315 D N -0.257 120.047 120.400 -0.159 0.000 2.160 315 D HA -0.240 4.401 4.640 0.003 0.000 0.189 315 D C 1.676 177.999 176.300 0.039 0.000 1.003 315 D CA 1.670 55.606 54.000 -0.107 0.000 0.846 315 D CB -0.261 40.410 40.800 -0.216 0.000 0.949 315 D HN 0.276 nan 8.370 nan 0.000 0.446 316 F N 0.275 120.205 119.950 -0.032 0.000 2.216 316 F HA -0.058 4.470 4.527 0.003 0.000 0.300 316 F C 2.354 178.195 175.800 0.068 0.000 1.085 316 F CA 0.403 58.408 58.000 0.009 0.000 1.326 316 F CB -1.193 37.822 39.000 0.025 0.000 1.027 316 F HN 0.092 nan 8.300 nan 0.000 0.497 317 L N 0.551 121.871 121.223 0.162 0.000 2.044 317 L HA -0.076 4.265 4.340 0.003 0.000 0.205 317 L C 2.610 179.532 176.870 0.087 0.000 1.075 317 L CA 1.612 56.483 54.840 0.052 0.000 0.747 317 L CB -0.801 41.102 42.059 -0.260 0.000 0.903 317 L HN 0.061 nan 8.230 nan 0.000 0.435 318 R N -0.165 120.354 120.500 0.030 0.000 2.096 318 R HA -0.256 4.086 4.340 0.003 0.000 0.240 318 R C 2.579 178.934 176.300 0.093 0.000 1.139 318 R CA 2.072 58.209 56.100 0.061 0.000 0.952 318 R CB -0.516 29.809 30.300 0.043 0.000 0.854 318 R HN 0.482 nan 8.270 nan 0.000 0.436 319 R N -0.515 120.032 120.500 0.078 0.000 2.094 319 R HA -0.211 4.131 4.340 0.003 0.000 0.239 319 R C 2.084 178.392 176.300 0.013 0.000 1.137 319 R CA 2.084 58.194 56.100 0.017 0.000 0.943 319 R CB -0.619 29.662 30.300 -0.033 0.000 0.850 319 R HN 0.488 nan 8.270 nan 0.000 0.433 320 H N 0.642 119.800 119.070 0.147 0.000 2.353 320 H HA -0.081 4.476 4.556 0.003 0.000 0.300 320 H C 2.309 177.897 175.328 0.432 0.000 1.090 320 H CA 1.733 57.927 56.048 0.245 0.000 1.327 320 H CB -0.144 29.690 29.762 0.119 0.000 1.383 320 H HN 0.260 nan 8.280 nan 0.000 0.508 321 L N 0.584 122.093 121.223 0.476 0.000 2.042 321 L HA -0.203 4.138 4.340 0.003 0.000 0.210 321 L C 2.497 179.489 176.870 0.204 0.000 1.076 321 L CA 1.317 56.362 54.840 0.342 0.000 0.749 321 L CB -0.327 41.884 42.059 0.254 0.000 0.893 321 L HN 0.270 nan 8.230 nan 0.000 0.432 322 E N -0.179 120.117 120.200 0.160 0.000 2.017 322 E HA -0.210 4.142 4.350 0.003 0.000 0.193 322 E C 2.240 178.913 176.600 0.122 0.000 0.997 322 E CA 0.980 57.451 56.400 0.118 0.000 0.804 322 E CB 0.028 29.779 29.700 0.085 0.000 0.757 322 E HN 0.207 nan 8.360 nan 0.000 0.448 323 K N 0.180 120.657 120.400 0.130 0.000 2.211 323 K HA -0.124 4.198 4.320 0.003 0.000 0.204 323 K C 1.975 178.676 176.600 0.168 0.000 1.047 323 K CA 0.932 57.296 56.287 0.129 0.000 0.935 323 K CB -0.104 32.460 32.500 0.106 0.000 0.728 323 K HN 0.093 nan 8.250 nan 0.000 0.452 324 A N 1.167 124.113 122.820 0.210 0.000 1.969 324 A HA -0.146 4.176 4.320 0.003 0.000 0.218 324 A C 2.086 179.667 177.584 -0.004 0.000 1.169 324 A CA 0.977 53.067 52.037 0.088 0.000 0.635 324 A CB -0.270 18.631 19.000 -0.164 0.000 0.810 324 A HN 0.262 nan 8.150 nan 0.000 0.445 325 R N 0.147 120.670 120.500 0.038 0.000 2.091 325 R HA -0.122 4.219 4.340 0.003 0.000 0.238 325 R C 1.122 177.443 176.300 0.035 0.000 1.136 325 R CA 1.615 57.739 56.100 0.040 0.000 0.959 325 R CB -0.344 30.004 30.300 0.081 0.000 0.856 325 R HN 0.551 nan 8.270 nan 0.000 0.437 326 D N -0.777 119.651 120.400 0.047 0.000 2.333 326 D HA -0.059 4.583 4.640 0.003 0.000 0.208 326 D C 1.417 177.736 176.300 0.031 0.000 0.984 326 D CA 1.277 55.301 54.000 0.040 0.000 0.873 326 D CB 0.199 41.026 40.800 0.044 0.000 0.935 326 D HN 0.343 nan 8.370 nan 0.000 0.521 327 T N -2.602 111.975 114.554 0.037 0.000 3.092 327 T HA 0.485 4.837 4.350 0.003 0.000 0.258 327 T C 0.980 175.686 174.700 0.009 0.000 1.031 327 T CA 0.261 62.381 62.100 0.034 0.000 0.925 327 T CB 0.240 69.149 68.868 0.069 0.000 1.036 327 T HN 0.131 nan 8.240 nan 0.000 0.544 328 A N 1.620 124.431 122.820 -0.014 0.000 2.466 328 A HA -0.091 4.231 4.320 0.003 0.000 0.295 328 A C 0.927 178.462 177.584 -0.082 0.000 1.465 328 A CA 0.718 52.726 52.037 -0.049 0.000 0.744 328 A CB -2.693 16.284 19.000 -0.038 0.000 1.098 328 A HN 1.346 nan 8.150 nan 0.000 0.402 329 L N -0.829 120.309 121.223 -0.141 0.000 3.677 329 L HA -0.241 4.101 4.340 0.003 0.000 0.464 329 L C 0.953 177.885 176.870 0.103 0.000 1.278 329 L CA 0.424 55.132 54.840 -0.221 0.000 0.806 329 L CB -1.339 40.488 42.059 -0.387 0.000 1.610 329 L HN 1.133 nan 8.230 nan 0.000 0.867 330 L N -1.446 119.865 121.223 0.147 0.000 3.717 330 L HA -0.274 4.068 4.340 0.003 0.000 0.411 330 L C 1.261 178.153 176.870 0.038 0.000 1.233 330 L CA 1.621 56.537 54.840 0.127 0.000 0.917 330 L CB -2.131 40.037 42.059 0.182 0.000 1.902 330 L HN 0.725 nan 8.230 nan 0.000 0.894 331 T N -2.424 112.131 114.554 0.002 0.000 3.026 331 T HA 0.298 4.649 4.350 0.003 0.000 0.245 331 T C 1.182 175.866 174.700 -0.027 0.000 1.004 331 T CA -0.016 62.063 62.100 -0.036 0.000 1.069 331 T CB 0.443 69.271 68.868 -0.067 0.000 1.005 331 T HN 0.264 nan 8.240 nan 0.000 0.472 332 I N 3.136 123.698 120.570 -0.014 0.000 2.366 332 I HA 0.306 4.478 4.170 0.003 0.000 0.302 332 I C -0.292 175.825 176.117 -0.001 0.000 1.194 332 I CA -0.071 61.224 61.300 -0.009 0.000 1.667 332 I CB -0.355 37.642 38.000 -0.004 0.000 1.501 332 I HN 0.018 nan 8.210 nan 0.000 0.776 333 V N 0.000 119.910 119.914 -0.007 0.000 2.409 333 V HA 0.000 4.122 4.120 0.003 0.000 0.244 333 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 333 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556