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 2jj4_1_C DATA FIRST_RESID 7 DATA SEQUENCE EAGAADRVRI LSEALPYLQQ FAGRTVVVKY GGAAMKQEEL KEAVMRDIVF DATA SEQUENCE LACVGMRPVV VHGGGPEINA WLGRVGIEPQ FHNGLRVTDA DTMEVVEMVL DATA SEQUENCE VGRVNKDIVS RINTTGGRAV GFCGTDGRLV LARPHDQEGI GFVGEVNSVN DATA SEQUENCE SEVIEPLLER GYIPVISSVA ADENGQSFNI NADTVAGEIA AALNAEKLIL DATA SEQUENCE LTDTRGILED PKRPESLIPR LNIPQSRELI AQGIVGGGMI PKVDCCIRSL DATA SEQUENCE AQGVRAAHII DGRIPHALLL EIFTDAGIGT MIVGS 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.600 176.600 -0.001 0.000 1.382 7 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 7 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 8 A N -0.046 122.773 122.820 -0.001 0.000 2.758 8 A HA 0.705 4.996 4.320 -0.049 0.000 0.223 8 A C 0.548 178.131 177.584 -0.002 0.000 0.877 8 A CA 1.204 53.240 52.037 -0.001 0.000 1.152 8 A CB 0.020 19.019 19.000 -0.001 0.000 1.239 8 A HN 1.881 nan 8.150 nan 0.000 0.470 9 G N -2.367 106.431 108.800 -0.002 0.000 2.601 9 G HA2 0.651 4.581 3.960 -0.049 0.000 0.291 9 G HA3 0.651 4.581 3.960 -0.049 0.000 0.291 9 G C 0.134 175.032 174.900 -0.003 0.000 1.456 9 G CA 0.203 45.301 45.100 -0.003 0.000 0.804 9 G HN 0.870 nan 8.290 nan 0.000 0.499 10 A N -0.312 122.506 122.820 -0.004 0.000 2.010 10 A HA 0.819 5.109 4.320 -0.049 0.000 0.210 10 A C 1.391 178.971 177.584 -0.006 0.000 1.479 10 A CA 1.445 53.480 52.037 -0.004 0.000 0.748 10 A CB -0.415 18.582 19.000 -0.005 0.000 1.125 10 A HN 2.077 nan 8.150 nan 0.000 0.522 11 A N -0.212 122.604 122.820 -0.007 0.000 2.260 11 A HA 0.566 4.856 4.320 -0.049 0.000 0.308 11 A C -0.449 177.129 177.584 -0.009 0.000 1.254 11 A CA 0.620 52.651 52.037 -0.009 0.000 0.874 11 A CB -0.136 18.857 19.000 -0.011 0.000 1.153 11 A HN 1.238 nan 8.150 nan 0.000 0.527 12 D N 0.776 121.170 120.400 -0.010 0.000 2.251 12 D HA 0.655 5.265 4.640 -0.049 0.000 0.210 12 D C 0.376 176.671 176.300 -0.009 0.000 1.304 12 D CA 0.889 54.883 54.000 -0.010 0.000 0.912 12 D CB -0.425 40.372 40.800 -0.006 0.000 1.553 12 D HN 2.289 nan 8.370 nan 0.000 0.526 13 R N -0.525 119.966 120.500 -0.014 0.000 1.181 13 R HA -0.217 4.094 4.340 -0.049 0.000 0.009 13 R C 2.200 178.489 176.300 -0.019 0.000 0.962 13 R CA 2.073 58.161 56.100 -0.021 0.000 1.987 13 R CB -2.351 27.938 30.300 -0.019 0.000 0.115 13 R HN 1.650 nan 8.270 nan 0.000 0.733 14 V N 1.459 121.366 119.914 -0.012 0.000 2.287 14 V HA -0.162 3.928 4.120 -0.049 0.000 0.248 14 V C 3.344 179.437 176.094 -0.001 0.000 1.053 14 V CA 4.843 67.139 62.300 -0.007 0.000 1.027 14 V CB -1.247 30.574 31.823 -0.003 0.000 0.646 14 V HN 1.210 nan 8.190 nan 0.000 0.447 15 R N -0.405 120.095 120.500 0.000 0.000 2.091 15 R HA -0.181 4.129 4.340 -0.049 0.000 0.238 15 R C 1.996 178.302 176.300 0.010 0.000 1.136 15 R CA 2.278 58.382 56.100 0.006 0.000 0.959 15 R CB -1.206 29.097 30.300 0.006 0.000 0.856 15 R HN 0.546 nan 8.270 nan 0.000 0.437 16 I N 0.018 120.589 120.570 0.001 0.000 2.546 16 I HA -0.045 4.096 4.170 -0.049 0.000 0.255 16 I C 2.249 178.364 176.117 -0.003 0.000 1.163 16 I CA 0.547 61.847 61.300 -0.001 0.000 1.457 16 I CB -0.015 37.974 38.000 -0.018 0.000 1.092 16 I HN 0.313 nan 8.210 nan 0.000 0.434 17 L N -0.472 120.744 121.223 -0.011 0.000 2.005 17 L HA -0.152 4.159 4.340 -0.049 0.000 0.207 17 L C 2.640 179.522 176.870 0.020 0.000 1.072 17 L CA 1.782 56.615 54.840 -0.012 0.000 0.744 17 L CB -0.844 41.206 42.059 -0.014 0.000 0.895 17 L HN 0.197 nan 8.230 nan 0.000 0.433 18 S N -0.853 114.861 115.700 0.024 0.000 2.420 18 S HA -0.233 4.207 4.470 -0.049 0.000 0.237 18 S C 1.777 176.413 174.600 0.060 0.000 1.023 18 S CA 1.569 59.790 58.200 0.035 0.000 0.991 18 S CB -0.357 62.858 63.200 0.024 0.000 0.792 18 S HN 0.596 nan 8.310 nan 0.000 0.488 19 E N -0.049 120.195 120.200 0.072 0.000 2.427 19 E HA 0.102 4.423 4.350 -0.049 0.000 0.196 19 E C 1.965 178.705 176.600 0.233 0.000 1.028 19 E CA 0.556 57.028 56.400 0.120 0.000 0.864 19 E CB -0.077 29.687 29.700 0.106 0.000 0.813 19 E HN 0.609 nan 8.360 nan 0.000 0.514 20 A N 1.296 124.236 122.820 0.200 0.000 2.123 20 A HA -0.029 4.262 4.320 -0.049 0.000 0.214 20 A C 1.999 179.806 177.584 0.372 0.000 1.152 20 A CA 0.092 52.322 52.037 0.322 0.000 0.728 20 A CB -0.242 18.799 19.000 0.069 0.000 0.814 20 A HN 0.228 nan 8.150 nan 0.000 0.464 21 L N 0.537 121.878 121.223 0.196 0.000 2.021 21 L HA -0.132 4.178 4.340 -0.049 0.000 0.215 21 L C -0.772 176.163 176.870 0.109 0.000 1.074 21 L CA 2.687 57.605 54.840 0.130 0.000 0.760 21 L CB -1.643 40.457 42.059 0.068 0.000 0.889 21 L HN 0.201 nan 8.230 nan 0.000 0.433 22 P HA -0.160 nan 4.420 nan 0.000 0.216 22 P C 1.214 178.459 177.300 -0.091 0.000 1.153 22 P CA 1.571 64.603 63.100 -0.115 0.000 0.848 22 P CB -0.142 31.373 31.700 -0.308 0.000 0.787 23 Y N -0.843 119.542 120.300 0.142 0.000 2.200 23 Y HA -0.082 4.439 4.550 -0.050 0.000 0.290 23 Y C 2.380 178.401 175.900 0.201 0.000 1.137 23 Y CA 0.686 58.880 58.100 0.157 0.000 1.163 23 Y CB -1.626 36.989 38.460 0.258 0.000 0.988 23 Y HN -0.187 nan 8.280 nan 0.000 0.518 24 L N -0.089 121.427 121.223 0.487 0.000 2.042 24 L HA -0.305 4.005 4.340 -0.049 0.000 0.210 24 L C 2.432 179.414 176.870 0.187 0.000 1.076 24 L CA 1.618 56.683 54.840 0.374 0.000 0.749 24 L CB -0.574 41.641 42.059 0.259 0.000 0.893 24 L HN 0.321 nan 8.230 nan 0.000 0.432 25 Q N -1.031 118.844 119.800 0.126 0.000 2.123 25 Q HA -0.223 4.088 4.340 -0.049 0.000 0.199 25 Q C 2.288 178.319 176.000 0.051 0.000 0.966 25 Q CA 1.082 56.924 55.803 0.065 0.000 0.845 25 Q CB -0.073 28.685 28.738 0.034 0.000 0.907 25 Q HN 0.456 nan 8.270 nan 0.000 0.439 26 Q N -0.772 119.060 119.800 0.053 0.000 2.124 26 Q HA -0.168 4.143 4.340 -0.049 0.000 0.202 26 Q C 0.854 176.871 176.000 0.028 0.000 0.977 26 Q CA 1.556 57.375 55.803 0.028 0.000 0.850 26 Q CB 0.229 28.978 28.738 0.018 0.000 0.901 26 Q HN 0.500 nan 8.270 nan 0.000 0.429 27 F N -0.100 119.872 119.950 0.038 0.000 2.908 27 F HA 0.712 5.210 4.527 -0.049 0.000 0.328 27 F C 0.360 176.181 175.800 0.035 0.000 1.211 27 F CA -0.211 57.799 58.000 0.016 0.000 1.291 27 F CB -0.209 38.769 39.000 -0.037 0.000 0.962 27 F HN 0.155 nan 8.300 nan 0.000 0.505 28 A N 0.405 123.251 122.820 0.043 0.000 2.404 28 A HA 0.524 4.815 4.320 -0.049 0.000 0.273 28 A C 1.631 179.229 177.584 0.024 0.000 1.144 28 A CA 0.555 52.615 52.037 0.039 0.000 0.806 28 A CB -0.611 18.411 19.000 0.037 0.000 1.080 28 A HN 2.350 nan 8.150 nan 0.000 0.509 29 G N 1.985 110.796 108.800 0.019 0.000 2.184 29 G HA2 -0.223 3.708 3.960 -0.049 0.000 0.264 29 G HA3 -0.223 3.708 3.960 -0.049 0.000 0.264 29 G C 0.478 175.388 174.900 0.017 0.000 0.975 29 G CA 0.365 45.474 45.100 0.015 0.000 0.642 29 G HN 0.769 nan 8.290 nan 0.000 0.536 30 R N 0.388 120.899 120.500 0.018 0.000 2.560 30 R HA 0.549 4.860 4.340 -0.049 0.000 0.270 30 R C 0.127 176.440 176.300 0.021 0.000 1.074 30 R CA 0.029 56.140 56.100 0.018 0.000 1.140 30 R CB 0.312 30.620 30.300 0.014 0.000 1.073 30 R HN 0.182 nan 8.270 nan 0.000 0.527 31 T N 1.051 115.619 114.554 0.025 0.000 2.795 31 T HA 0.420 4.741 4.350 -0.049 0.000 0.282 31 T C -0.314 174.406 174.700 0.032 0.000 0.980 31 T CA -0.519 61.600 62.100 0.031 0.000 1.012 31 T CB 1.359 70.247 68.868 0.033 0.000 0.936 31 T HN 0.152 nan 8.240 nan 0.000 0.457 32 V N 3.812 123.748 119.914 0.036 0.000 2.482 32 V HA 0.361 4.452 4.120 -0.049 0.000 0.295 32 V C -0.296 175.829 176.094 0.052 0.000 1.026 32 V CA -0.858 61.465 62.300 0.037 0.000 0.856 32 V CB 1.835 33.670 31.823 0.020 0.000 1.001 32 V HN 0.709 nan 8.190 nan 0.000 0.424 33 V N 6.000 125.950 119.914 0.059 0.000 2.364 33 V HA 0.441 4.531 4.120 -0.049 0.000 0.272 33 V C -0.028 176.114 176.094 0.079 0.000 1.036 33 V CA -0.394 61.948 62.300 0.070 0.000 0.880 33 V CB 1.691 33.554 31.823 0.066 0.000 0.991 33 V HN 0.622 nan 8.190 nan 0.000 0.460 34 V N 4.427 124.396 119.914 0.091 0.000 2.459 34 V HA 0.588 4.679 4.120 -0.049 0.000 0.295 34 V C 0.474 176.649 176.094 0.135 0.000 1.029 34 V CA -0.896 61.467 62.300 0.106 0.000 0.874 34 V CB 1.633 33.520 31.823 0.107 0.000 0.985 34 V HN 0.879 nan 8.190 nan 0.000 0.438 35 K N 3.783 124.261 120.400 0.129 0.000 2.206 35 K HA 0.354 4.644 4.320 -0.049 0.000 0.268 35 K C -0.658 176.044 176.600 0.171 0.000 1.111 35 K CA -0.526 55.843 56.287 0.137 0.000 0.955 35 K CB 0.070 32.624 32.500 0.090 0.000 1.406 35 K HN 0.732 nan 8.250 nan 0.000 0.427 36 Y N 1.698 122.052 120.300 0.091 0.000 2.531 36 Y HA 0.486 5.008 4.550 -0.047 0.000 0.347 36 Y C 0.555 176.509 175.900 0.090 0.000 1.024 36 Y CA -0.060 58.089 58.100 0.081 0.000 1.306 36 Y CB 0.473 38.978 38.460 0.075 0.000 1.149 36 Y HN 0.688 nan 8.280 nan 0.000 0.527 37 G N 2.786 111.392 108.800 -0.324 0.000 2.703 37 G HA2 0.493 4.423 3.960 -0.049 0.000 0.294 37 G HA3 0.493 4.423 3.960 -0.049 0.000 0.294 37 G C 0.018 174.780 174.900 -0.230 0.000 1.451 37 G CA -0.166 44.758 45.100 -0.293 0.000 0.869 37 G HN 1.342 nan 8.290 nan 0.000 0.516 38 G N 0.610 109.300 108.800 -0.184 0.000 2.815 38 G HA2 -0.017 3.914 3.960 -0.049 0.000 0.326 38 G HA3 -0.017 3.914 3.960 -0.049 0.000 0.326 38 G C 1.823 176.659 174.900 -0.106 0.000 1.191 38 G CA 2.546 47.581 45.100 -0.109 0.000 0.965 38 G HN 2.165 nan 8.290 nan 0.000 0.564 39 A N 0.219 122.995 122.820 -0.074 0.000 1.865 39 A HA 0.332 4.623 4.320 -0.049 0.000 0.217 39 A C 2.910 180.465 177.584 -0.049 0.000 1.191 39 A CA 3.661 55.669 52.037 -0.048 0.000 0.623 39 A CB -1.028 17.955 19.000 -0.028 0.000 0.826 39 A HN 2.204 nan 8.150 nan 0.000 0.444 40 A N -1.729 121.058 122.820 -0.055 0.000 2.239 40 A HA 0.250 4.541 4.320 -0.049 0.000 0.209 40 A C 1.945 179.525 177.584 -0.007 0.000 1.171 40 A CA 1.354 53.393 52.037 0.003 0.000 0.768 40 A CB -0.429 18.614 19.000 0.072 0.000 0.790 40 A HN 0.628 nan 8.150 nan 0.000 0.478 41 M N -1.251 118.232 119.600 -0.195 0.000 2.657 41 M HA 0.128 4.579 4.480 -0.049 0.000 0.262 41 M C 2.268 178.541 176.300 -0.046 0.000 1.213 41 M CA 1.346 56.483 55.300 -0.273 0.000 1.182 41 M CB 0.214 32.466 32.600 -0.580 0.000 1.303 41 M HN 0.280 nan 8.290 nan 0.000 0.501 42 K N 0.370 120.742 120.400 -0.047 0.000 2.021 42 K HA 0.084 4.374 4.320 -0.049 0.000 0.205 42 K C 0.916 177.519 176.600 0.005 0.000 1.047 42 K CA 0.896 57.175 56.287 -0.013 0.000 0.943 42 K CB -1.018 31.469 32.500 -0.022 0.000 0.725 42 K HN 0.544 nan 8.250 nan 0.000 0.439 43 Q N 0.607 120.407 119.800 0.000 0.000 2.281 43 Q HA 0.089 4.399 4.340 -0.049 0.000 0.267 43 Q C 0.766 176.775 176.000 0.015 0.000 1.053 43 Q CA -0.053 55.751 55.803 0.002 0.000 0.905 43 Q CB 1.467 30.201 28.738 -0.007 0.000 1.195 43 Q HN 0.601 nan 8.270 nan 0.000 0.398 44 E N 3.486 123.694 120.200 0.013 0.000 2.033 44 E HA -0.322 3.999 4.350 -0.049 0.000 0.199 44 E C 1.607 178.209 176.600 0.003 0.000 1.011 44 E CA 2.179 58.589 56.400 0.016 0.000 0.815 44 E CB 0.024 29.729 29.700 0.009 0.000 0.755 44 E HN 0.739 nan 8.360 nan 0.000 0.451 45 E N -0.283 119.909 120.200 -0.013 0.000 2.147 45 E HA -0.293 4.028 4.350 -0.049 0.000 0.199 45 E C 2.115 178.678 176.600 -0.060 0.000 1.005 45 E CA 2.198 58.575 56.400 -0.037 0.000 0.810 45 E CB -0.412 29.263 29.700 -0.041 0.000 0.736 45 E HN 0.358 nan 8.360 nan 0.000 0.460 46 L N 1.389 122.591 121.223 -0.035 0.000 2.127 46 L HA 0.048 4.359 4.340 -0.049 0.000 0.203 46 L C 2.621 179.509 176.870 0.031 0.000 1.080 46 L CA 2.017 56.839 54.840 -0.030 0.000 0.768 46 L CB -1.534 40.520 42.059 -0.008 0.000 0.924 46 L HN 0.194 nan 8.230 nan 0.000 0.444 47 K N -1.069 119.377 120.400 0.077 0.000 2.032 47 K HA -0.274 4.016 4.320 -0.049 0.000 0.209 47 K C 2.272 178.909 176.600 0.062 0.000 1.048 47 K CA 1.893 58.273 56.287 0.154 0.000 0.927 47 K CB -0.184 32.410 32.500 0.158 0.000 0.712 47 K HN 0.570 nan 8.250 nan 0.000 0.441 48 E N 0.382 120.596 120.200 0.024 0.000 2.153 48 E HA -0.125 4.195 4.350 -0.049 0.000 0.194 48 E C 1.797 178.404 176.600 0.012 0.000 0.988 48 E CA 1.083 57.487 56.400 0.007 0.000 0.811 48 E CB -0.071 29.630 29.700 0.002 0.000 0.746 48 E HN 0.466 nan 8.360 nan 0.000 0.466 49 A N 0.403 123.209 122.820 -0.024 0.000 1.898 49 A HA -0.118 4.172 4.320 -0.049 0.000 0.216 49 A C 2.566 180.211 177.584 0.101 0.000 1.181 49 A CA 1.365 53.376 52.037 -0.043 0.000 0.620 49 A CB -0.623 18.127 19.000 -0.416 0.000 0.819 49 A HN 0.153 nan 8.150 nan 0.000 0.442 50 V N 0.300 120.252 119.914 0.062 0.000 2.261 50 V HA -0.320 3.771 4.120 -0.049 0.000 0.246 50 V C 2.715 178.821 176.094 0.020 0.000 1.047 50 V CA 2.127 64.469 62.300 0.070 0.000 1.015 50 V CB -0.745 31.128 31.823 0.084 0.000 0.642 50 V HN 0.510 nan 8.190 nan 0.000 0.446 51 M N 0.394 119.970 119.600 -0.039 0.000 2.082 51 M HA -0.232 4.219 4.480 -0.049 0.000 0.258 51 M C 2.546 178.857 176.300 0.019 0.000 1.069 51 M CA 2.689 57.959 55.300 -0.051 0.000 1.102 51 M CB -1.725 30.835 32.600 -0.067 0.000 1.336 51 M HN 0.496 nan 8.290 nan 0.000 0.404 52 R N 0.561 121.096 120.500 0.058 0.000 2.148 52 R HA -0.126 4.184 4.340 -0.049 0.000 0.227 52 R C 1.719 178.079 176.300 0.101 0.000 1.103 52 R CA 1.884 58.033 56.100 0.081 0.000 0.983 52 R CB -1.584 28.778 30.300 0.102 0.000 0.874 52 R HN 0.493 nan 8.270 nan 0.000 0.451 53 D N 0.422 120.895 120.400 0.121 0.000 2.103 53 D HA -0.031 4.579 4.640 -0.049 0.000 0.199 53 D C 2.034 178.448 176.300 0.189 0.000 0.978 53 D CA 0.940 55.026 54.000 0.144 0.000 0.829 53 D CB -0.046 40.844 40.800 0.150 0.000 0.981 53 D HN 0.267 nan 8.370 nan 0.000 0.464 54 I N 1.058 121.697 120.570 0.115 0.000 2.163 54 I HA -0.202 3.938 4.170 -0.049 0.000 0.243 54 I C 2.489 178.657 176.117 0.084 0.000 1.085 54 I CA 0.851 62.201 61.300 0.084 0.000 1.347 54 I CB -1.006 37.006 38.000 0.019 0.000 1.044 54 I HN -0.082 nan 8.210 nan 0.000 0.408 55 V N 0.599 120.557 119.914 0.073 0.000 2.427 55 V HA -0.282 3.809 4.120 -0.049 0.000 0.248 55 V C 2.354 178.492 176.094 0.074 0.000 1.051 55 V CA 1.555 63.885 62.300 0.050 0.000 1.048 55 V CB -0.893 30.948 31.823 0.031 0.000 0.666 55 V HN 0.289 nan 8.190 nan 0.000 0.456 56 F N 0.652 120.596 119.950 -0.010 0.000 2.102 56 F HA -0.191 4.307 4.527 -0.047 0.000 0.298 56 F C 2.064 177.876 175.800 0.019 0.000 1.105 56 F CA 1.727 59.715 58.000 -0.020 0.000 1.239 56 F CB -0.286 38.685 39.000 -0.050 0.000 0.991 56 F HN 0.023 nan 8.300 nan 0.000 0.474 57 L N 0.219 121.525 121.223 0.138 0.000 1.990 57 L HA -0.280 4.031 4.340 -0.049 0.000 0.213 57 L C 2.877 179.717 176.870 -0.050 0.000 1.072 57 L CA 1.460 56.345 54.840 0.075 0.000 0.755 57 L CB -1.383 40.776 42.059 0.168 0.000 0.889 57 L HN 0.296 nan 8.230 nan 0.000 0.432 58 A N -0.984 121.821 122.820 -0.025 0.000 1.883 58 A HA -0.313 3.977 4.320 -0.049 0.000 0.217 58 A C 2.493 180.020 177.584 -0.095 0.000 1.186 58 A CA 2.036 54.048 52.037 -0.042 0.000 0.624 58 A CB -1.416 17.570 19.000 -0.024 0.000 0.822 58 A HN 0.621 nan 8.150 nan 0.000 0.444 59 C N -1.071 118.144 119.300 -0.142 0.000 2.413 59 C HA -0.069 4.362 4.460 -0.049 0.000 0.276 59 C C 2.696 177.557 174.990 -0.216 0.000 1.248 59 C CA 1.348 60.263 59.018 -0.173 0.000 1.742 59 C CB -1.371 26.259 27.740 -0.184 0.000 2.017 59 C HN 0.420 nan 8.230 nan 0.000 0.481 60 V N 0.343 120.056 119.914 -0.335 0.000 2.490 60 V HA 0.088 4.178 4.120 -0.049 0.000 0.250 60 V C 2.045 178.059 176.094 -0.133 0.000 1.061 60 V CA 2.358 64.481 62.300 -0.295 0.000 1.064 60 V CB -0.678 30.896 31.823 -0.415 0.000 0.670 60 V HN 0.898 nan 8.190 nan 0.000 0.461 61 G N -1.755 106.988 108.800 -0.096 0.000 2.227 61 G HA2 -0.147 3.784 3.960 -0.049 0.000 0.168 61 G HA3 -0.147 3.784 3.960 -0.049 0.000 0.168 61 G C 0.052 174.942 174.900 -0.017 0.000 1.006 61 G CA -0.088 44.984 45.100 -0.046 0.000 0.684 61 G HN 0.323 nan 8.290 nan 0.000 0.489 62 M N 0.279 119.872 119.600 -0.011 0.000 2.197 62 M HA 0.499 4.950 4.480 -0.049 0.000 0.305 62 M C 0.650 176.959 176.300 0.015 0.000 1.162 62 M CA -0.016 55.292 55.300 0.013 0.000 1.099 62 M CB 0.681 33.300 32.600 0.033 0.000 1.430 62 M HN 0.033 nan 8.290 nan 0.000 0.481 63 R N 1.541 122.057 120.500 0.026 0.000 2.335 63 R HA 0.396 4.707 4.340 -0.049 0.000 0.302 63 R C -2.660 173.667 176.300 0.045 0.000 1.147 63 R CA -1.659 54.462 56.100 0.036 0.000 1.111 63 R CB 0.303 30.626 30.300 0.039 0.000 1.122 63 R HN 0.283 nan 8.270 nan 0.000 0.557 64 P HA 0.229 nan 4.420 nan 0.000 0.294 64 P C -0.557 176.783 177.300 0.067 0.000 1.294 64 P CA -0.571 62.563 63.100 0.056 0.000 0.827 64 P CB 1.726 33.460 31.700 0.056 0.000 0.992 65 V N 4.090 124.049 119.914 0.074 0.000 2.483 65 V HA 0.246 4.336 4.120 -0.049 0.000 0.297 65 V C 0.056 176.208 176.094 0.098 0.000 1.027 65 V CA -0.813 61.541 62.300 0.090 0.000 0.855 65 V CB 2.244 34.122 31.823 0.091 0.000 0.995 65 V HN 0.243 nan 8.190 nan 0.000 0.424 66 V N 5.944 125.922 119.914 0.107 0.000 2.406 66 V HA 0.437 4.528 4.120 -0.049 0.000 0.272 66 V C -0.043 176.161 176.094 0.184 0.000 1.043 66 V CA -0.337 62.041 62.300 0.131 0.000 0.915 66 V CB 1.670 33.542 31.823 0.082 0.000 0.988 66 V HN 0.622 nan 8.190 nan 0.000 0.466 67 V N 5.680 125.709 119.914 0.191 0.000 2.495 67 V HA 0.605 4.695 4.120 -0.049 0.000 0.298 67 V C -0.452 175.787 176.094 0.241 0.000 1.031 67 V CA -0.631 61.775 62.300 0.176 0.000 0.871 67 V CB 1.632 33.518 31.823 0.104 0.000 0.988 67 V HN 1.160 nan 8.190 nan 0.000 0.432 68 H N 1.719 120.868 119.070 0.131 0.000 2.895 68 H HA 0.902 5.427 4.556 -0.052 0.000 0.373 68 H C -0.004 175.375 175.328 0.085 0.000 1.174 68 H CA -0.123 56.007 56.048 0.137 0.000 1.144 68 H CB 2.068 31.967 29.762 0.228 0.000 1.793 68 H HN 0.682 nan 8.280 nan 0.000 0.551 69 G N -0.567 108.288 108.800 0.090 0.000 3.414 69 G HA2 0.525 4.455 3.960 -0.049 0.000 0.189 69 G HA3 0.525 4.455 3.960 -0.049 0.000 0.189 69 G C 0.132 175.119 174.900 0.144 0.000 1.329 69 G CA -1.025 44.096 45.100 0.036 0.000 0.851 69 G HN 1.586 nan 8.290 nan 0.000 0.671 70 G N -1.280 107.567 108.800 0.079 0.000 2.491 70 G HA2 0.402 4.333 3.960 -0.049 0.000 0.232 70 G HA3 0.402 4.333 3.960 -0.049 0.000 0.232 70 G C 0.848 175.787 174.900 0.065 0.000 1.609 70 G CA 0.489 45.637 45.100 0.080 0.000 0.880 70 G HN 1.289 nan 8.290 nan 0.000 0.515 71 G N 1.321 110.146 108.800 0.041 0.000 2.545 71 G HA2 -0.079 3.852 3.960 -0.049 0.000 0.217 71 G HA3 -0.079 3.852 3.960 -0.049 0.000 0.217 71 G C 0.167 175.093 174.900 0.044 0.000 1.218 71 G CA 1.852 46.975 45.100 0.039 0.000 0.787 71 G HN 0.490 nan 8.290 nan 0.000 0.571 72 P HA -0.099 nan 4.420 nan 0.000 0.216 72 P C 1.819 179.147 177.300 0.047 0.000 1.154 72 P CA 1.297 64.413 63.100 0.025 0.000 0.865 72 P CB 0.014 31.718 31.700 0.008 0.000 0.789 73 E N -0.722 119.521 120.200 0.072 0.000 2.077 73 E HA -0.164 4.156 4.350 -0.049 0.000 0.193 73 E C 2.321 179.039 176.600 0.196 0.000 0.989 73 E CA 1.573 58.051 56.400 0.129 0.000 0.800 73 E CB -1.057 28.727 29.700 0.141 0.000 0.746 73 E HN 0.221 nan 8.360 nan 0.000 0.452 74 I N 2.181 122.844 120.570 0.155 0.000 2.113 74 I HA -0.306 3.835 4.170 -0.049 0.000 0.238 74 I C 2.137 178.347 176.117 0.156 0.000 1.070 74 I CA 2.154 63.554 61.300 0.168 0.000 1.332 74 I CB -1.441 36.623 38.000 0.106 0.000 1.044 74 I HN 0.084 nan 8.210 nan 0.000 0.402 75 N N 1.067 119.821 118.700 0.090 0.000 2.111 75 N HA -0.285 4.426 4.740 -0.049 0.000 0.197 75 N C 2.085 177.614 175.510 0.032 0.000 1.011 75 N CA 2.154 55.236 53.050 0.054 0.000 0.880 75 N CB -0.716 37.787 38.487 0.027 0.000 1.031 75 N HN 0.786 nan 8.380 nan 0.000 0.444 76 A N 0.581 123.405 122.820 0.005 0.000 1.849 76 A HA -0.173 4.118 4.320 -0.049 0.000 0.217 76 A C 2.185 179.683 177.584 -0.144 0.000 1.202 76 A CA 1.799 53.760 52.037 -0.126 0.000 0.629 76 A CB -1.370 17.488 19.000 -0.238 0.000 0.834 76 A HN 0.474 nan 8.150 nan 0.000 0.447 77 W N -0.476 120.830 121.300 0.010 0.000 2.402 77 W HA -0.014 4.618 4.660 -0.047 0.000 0.286 77 W C 2.735 179.258 176.519 0.008 0.000 1.221 77 W CA 1.874 59.224 57.345 0.009 0.000 1.257 77 W CB -0.548 28.918 29.460 0.011 0.000 1.120 77 W HN 0.336 nan 8.180 nan 0.000 0.551 78 L N 0.041 121.386 121.223 0.203 0.000 2.046 78 L HA 0.114 4.424 4.340 -0.049 0.000 0.208 78 L C 2.079 178.993 176.870 0.074 0.000 1.077 78 L CA 2.408 57.321 54.840 0.122 0.000 0.747 78 L CB -1.877 40.236 42.059 0.091 0.000 0.896 78 L HN 0.189 nan 8.230 nan 0.000 0.432 79 G N -1.659 107.163 108.800 0.038 0.000 3.061 79 G HA2 0.141 4.072 3.960 -0.049 0.000 0.208 79 G HA3 0.141 4.072 3.960 -0.049 0.000 0.208 79 G C 1.508 176.402 174.900 -0.010 0.000 1.175 79 G CA 0.285 45.388 45.100 0.004 0.000 0.812 79 G HN 0.657 nan 8.290 nan 0.000 0.523 80 R N -1.057 119.456 120.500 0.022 0.000 2.509 80 R HA 0.222 4.533 4.340 -0.049 0.000 0.297 80 R C 0.775 177.126 176.300 0.085 0.000 0.951 80 R CA -0.026 56.089 56.100 0.026 0.000 1.103 80 R CB 1.089 31.371 30.300 -0.031 0.000 1.283 80 R HN 0.246 nan 8.270 nan 0.000 0.534 81 V N -0.847 119.120 119.914 0.088 0.000 3.477 81 V HA 0.306 4.397 4.120 -0.049 0.000 0.297 81 V C 0.952 177.076 176.094 0.049 0.000 1.433 81 V CA 0.430 62.776 62.300 0.077 0.000 1.052 81 V CB 1.092 32.968 31.823 0.087 0.000 0.895 81 V HN 0.456 nan 8.190 nan 0.000 0.438 82 G N 0.913 109.737 108.800 0.040 0.000 2.171 82 G HA2 -0.107 3.824 3.960 -0.049 0.000 0.238 82 G HA3 -0.107 3.824 3.960 -0.049 0.000 0.238 82 G C -0.156 174.761 174.900 0.029 0.000 1.039 82 G CA 0.505 45.622 45.100 0.027 0.000 0.759 82 G HN 1.100 nan 8.290 nan 0.000 0.501 83 I N -1.720 118.872 120.570 0.036 0.000 2.607 83 I HA 1.033 5.173 4.170 -0.049 0.000 0.305 83 I C 0.280 176.416 176.117 0.033 0.000 0.995 83 I CA -0.270 61.051 61.300 0.036 0.000 1.148 83 I CB 1.186 39.212 38.000 0.044 0.000 1.323 83 I HN 1.348 nan 8.210 nan 0.000 0.461 84 E N 4.120 124.337 120.200 0.029 0.000 2.179 84 E HA 0.729 5.050 4.350 -0.049 0.000 0.275 84 E C -2.698 173.920 176.600 0.029 0.000 0.945 84 E CA -1.670 54.745 56.400 0.025 0.000 0.792 84 E CB 0.388 30.100 29.700 0.020 0.000 1.125 84 E HN 0.875 nan 8.360 nan 0.000 0.397 85 P HA 0.533 nan 4.420 nan 0.000 0.271 85 P C -0.538 176.779 177.300 0.028 0.000 1.216 85 P CA 0.181 63.298 63.100 0.029 0.000 0.771 85 P CB 1.169 32.883 31.700 0.024 0.000 0.864 86 Q N -0.282 119.538 119.800 0.034 0.000 2.295 86 Q HA 0.660 4.971 4.340 -0.049 0.000 0.268 86 Q C -1.594 174.434 176.000 0.047 0.000 1.010 86 Q CA -0.680 55.146 55.803 0.037 0.000 0.856 86 Q CB 1.125 29.887 28.738 0.042 0.000 1.349 86 Q HN 0.543 nan 8.270 nan 0.000 0.412 87 F N 0.506 120.483 119.950 0.045 0.000 2.540 87 F HA 0.769 5.267 4.527 -0.049 0.000 0.317 87 F C -0.319 175.524 175.800 0.072 0.000 1.104 87 F CA -0.611 57.423 58.000 0.057 0.000 0.913 87 F CB 1.834 40.853 39.000 0.032 0.000 1.170 87 F HN 1.039 nan 8.300 nan 0.000 0.450 88 H N 3.311 122.388 119.070 0.012 0.000 2.741 88 H HA 0.302 4.829 4.556 -0.049 0.000 0.261 88 H C 0.651 175.988 175.328 0.016 0.000 1.365 88 H CA 0.341 56.398 56.048 0.015 0.000 1.266 88 H CB -0.348 29.426 29.762 0.020 0.000 1.485 88 H HN 0.814 nan 8.280 nan 0.000 0.529 89 N N 3.761 122.384 118.700 -0.130 0.000 2.702 89 N HA -0.287 4.424 4.740 -0.049 0.000 0.255 89 N C 0.524 176.045 175.510 0.019 0.000 0.983 89 N CA 0.979 53.981 53.050 -0.079 0.000 0.768 89 N CB -0.591 37.808 38.487 -0.145 0.000 0.918 89 N HN 1.013 nan 8.380 nan 0.000 0.540 90 G N -1.958 106.859 108.800 0.028 0.000 1.937 90 G HA2 0.119 4.049 3.960 -0.049 0.000 0.075 90 G HA3 0.119 4.049 3.960 -0.049 0.000 0.075 90 G C 0.116 175.031 174.900 0.025 0.000 2.264 90 G CA 0.026 45.144 45.100 0.030 0.000 1.288 90 G HN 0.657 nan 8.290 nan 0.000 0.396 91 L N 1.379 122.621 121.223 0.031 0.000 2.464 91 L HA 0.884 5.194 4.340 -0.049 0.000 0.264 91 L C 1.191 178.087 176.870 0.044 0.000 1.199 91 L CA 0.850 55.695 54.840 0.008 0.000 0.818 91 L CB -1.149 40.889 42.059 -0.035 0.000 1.102 91 L HN 1.830 nan 8.230 nan 0.000 0.473 92 R N 2.136 122.656 120.500 0.033 0.000 2.202 92 R HA 0.572 4.883 4.340 -0.049 0.000 0.334 92 R C -0.148 176.184 176.300 0.052 0.000 1.036 92 R CA 0.052 56.179 56.100 0.045 0.000 0.878 92 R CB -0.167 30.157 30.300 0.039 0.000 1.067 92 R HN 1.532 nan 8.270 nan 0.000 0.457 93 V N 3.217 123.167 119.914 0.061 0.000 2.400 93 V HA 0.179 4.270 4.120 -0.049 0.000 0.263 93 V C 0.613 176.735 176.094 0.046 0.000 1.026 93 V CA 0.310 62.641 62.300 0.051 0.000 1.077 93 V CB -0.102 31.756 31.823 0.059 0.000 1.054 93 V HN 0.904 nan 8.190 nan 0.000 0.477 94 T N 1.009 115.593 114.554 0.050 0.000 2.842 94 T HA 0.467 4.787 4.350 -0.049 0.000 0.308 94 T C -0.325 174.437 174.700 0.103 0.000 1.041 94 T CA -0.957 61.186 62.100 0.072 0.000 0.964 94 T CB 1.190 70.108 68.868 0.082 0.000 0.972 94 T HN 0.709 nan 8.240 nan 0.000 0.460 95 D N 3.108 123.565 120.400 0.096 0.000 2.414 95 D HA 0.347 4.958 4.640 -0.049 0.000 0.259 95 D C 1.629 178.084 176.300 0.258 0.000 1.269 95 D CA -0.564 53.520 54.000 0.139 0.000 1.028 95 D CB 0.189 41.033 40.800 0.074 0.000 1.093 95 D HN 0.439 nan 8.370 nan 0.000 0.545 96 A N -0.270 122.733 122.820 0.305 0.000 1.933 96 A HA -0.198 4.092 4.320 -0.049 0.000 0.218 96 A C 1.728 179.322 177.584 0.016 0.000 1.175 96 A CA 1.798 53.928 52.037 0.156 0.000 0.628 96 A CB -0.617 18.483 19.000 0.168 0.000 0.814 96 A HN 0.550 nan 8.150 nan 0.000 0.444 97 D N -0.596 119.830 120.400 0.043 0.000 2.123 97 D HA -0.086 4.524 4.640 -0.049 0.000 0.200 97 D C 2.343 178.653 176.300 0.017 0.000 0.976 97 D CA 2.037 56.047 54.000 0.018 0.000 0.831 97 D CB -0.480 40.336 40.800 0.026 0.000 0.974 97 D HN 0.600 nan 8.370 nan 0.000 0.469 98 T N -1.092 113.484 114.554 0.036 0.000 2.951 98 T HA -0.113 4.208 4.350 -0.049 0.000 0.268 98 T C 1.967 176.681 174.700 0.022 0.000 1.073 98 T CA 0.790 62.913 62.100 0.037 0.000 1.134 98 T CB -0.169 68.729 68.868 0.050 0.000 0.884 98 T HN -0.040 nan 8.240 nan 0.000 0.479 99 M N 1.947 121.553 119.600 0.009 0.000 2.065 99 M HA -0.054 4.397 4.480 -0.049 0.000 0.259 99 M C 2.200 178.462 176.300 -0.064 0.000 1.069 99 M CA 1.850 57.126 55.300 -0.039 0.000 1.110 99 M CB -0.658 31.863 32.600 -0.132 0.000 1.328 99 M HN 0.281 nan 8.290 nan 0.000 0.405 100 E N -0.801 119.353 120.200 -0.077 0.000 2.147 100 E HA -0.246 4.075 4.350 -0.049 0.000 0.199 100 E C 2.010 178.578 176.600 -0.053 0.000 1.005 100 E CA 1.961 58.316 56.400 -0.074 0.000 0.810 100 E CB -0.460 29.201 29.700 -0.065 0.000 0.736 100 E HN 0.641 nan 8.360 nan 0.000 0.460 101 V N -0.098 119.801 119.914 -0.025 0.000 2.379 101 V HA -0.184 3.907 4.120 -0.049 0.000 0.245 101 V C 2.367 178.455 176.094 -0.011 0.000 1.044 101 V CA 1.939 64.233 62.300 -0.011 0.000 1.036 101 V CB -0.550 31.297 31.823 0.040 0.000 0.664 101 V HN 0.074 nan 8.190 nan 0.000 0.453 102 V N 1.046 120.961 119.914 0.003 0.000 2.255 102 V HA -0.284 3.807 4.120 -0.049 0.000 0.247 102 V C 3.041 179.131 176.094 -0.007 0.000 1.051 102 V CA 3.071 65.378 62.300 0.011 0.000 1.018 102 V CB -1.309 30.524 31.823 0.017 0.000 0.641 102 V HN 0.845 nan 8.190 nan 0.000 0.445 103 E N -0.434 119.750 120.200 -0.026 0.000 2.033 103 E HA -0.331 3.990 4.350 -0.049 0.000 0.199 103 E C 2.031 178.606 176.600 -0.043 0.000 1.011 103 E CA 2.274 58.656 56.400 -0.031 0.000 0.815 103 E CB -0.694 28.978 29.700 -0.047 0.000 0.755 103 E HN 0.596 nan 8.360 nan 0.000 0.451 104 M N -0.091 119.465 119.600 -0.074 0.000 2.106 104 M HA -0.168 4.283 4.480 -0.049 0.000 0.259 104 M C 2.559 178.768 176.300 -0.151 0.000 1.068 104 M CA 1.725 56.952 55.300 -0.122 0.000 1.100 104 M CB -0.357 32.144 32.600 -0.165 0.000 1.351 104 M HN 0.335 nan 8.290 nan 0.000 0.404 105 V N 0.448 120.285 119.914 -0.128 0.000 2.283 105 V HA -0.226 3.865 4.120 -0.049 0.000 0.243 105 V C 2.270 178.368 176.094 0.008 0.000 1.039 105 V CA 1.474 63.711 62.300 -0.104 0.000 1.016 105 V CB -0.530 31.286 31.823 -0.010 0.000 0.650 105 V HN 0.438 nan 8.190 nan 0.000 0.449 106 L N -0.370 120.881 121.223 0.048 0.000 2.044 106 L HA -0.097 4.214 4.340 -0.049 0.000 0.205 106 L C 2.410 179.377 176.870 0.161 0.000 1.075 106 L CA 1.156 56.073 54.840 0.129 0.000 0.747 106 L CB -0.635 41.461 42.059 0.062 0.000 0.903 106 L HN 0.215 nan 8.230 nan 0.000 0.435 107 V N -0.221 119.736 119.914 0.071 0.000 2.407 107 V HA -0.047 4.044 4.120 -0.049 0.000 0.245 107 V C 2.495 178.613 176.094 0.040 0.000 1.041 107 V CA 1.748 64.088 62.300 0.068 0.000 1.040 107 V CB -0.972 30.870 31.823 0.032 0.000 0.671 107 V HN 0.500 nan 8.190 nan 0.000 0.455 108 G N -0.843 107.952 108.800 -0.008 0.000 2.439 108 G HA2 -0.115 3.816 3.960 -0.049 0.000 0.212 108 G HA3 -0.115 3.816 3.960 -0.049 0.000 0.212 108 G C 1.787 176.663 174.900 -0.041 0.000 1.199 108 G CA 0.355 45.429 45.100 -0.042 0.000 0.807 108 G HN 0.291 nan 8.290 nan 0.000 0.537 109 R N -0.535 119.934 120.500 -0.052 0.000 2.087 109 R HA 0.144 4.455 4.340 -0.049 0.000 0.216 109 R C 2.701 179.012 176.300 0.018 0.000 1.114 109 R CA 0.694 56.774 56.100 -0.034 0.000 1.002 109 R CB -0.147 30.107 30.300 -0.077 0.000 0.903 109 R HN 0.279 nan 8.270 nan 0.000 0.445 110 V N 1.672 121.617 119.914 0.051 0.000 2.302 110 V HA -0.214 3.877 4.120 -0.049 0.000 0.243 110 V C 2.247 178.295 176.094 -0.075 0.000 1.036 110 V CA 1.693 64.017 62.300 0.041 0.000 1.020 110 V CB -0.789 31.113 31.823 0.131 0.000 0.657 110 V HN 0.446 nan 8.190 nan 0.000 0.453 111 N N 1.156 119.854 118.700 -0.003 0.000 2.061 111 N HA -0.272 4.438 4.740 -0.049 0.000 0.193 111 N C 1.873 177.346 175.510 -0.061 0.000 1.030 111 N CA 2.585 55.617 53.050 -0.031 0.000 0.856 111 N CB -0.064 38.558 38.487 0.225 0.000 1.023 111 N HN 0.525 nan 8.380 nan 0.000 0.424 112 K N 0.764 121.148 120.400 -0.028 0.000 2.288 112 K HA -0.120 4.171 4.320 -0.049 0.000 0.201 112 K C 1.626 178.201 176.600 -0.042 0.000 1.048 112 K CA 1.599 57.864 56.287 -0.037 0.000 0.956 112 K CB -0.801 31.683 32.500 -0.028 0.000 0.746 112 K HN 0.515 nan 8.250 nan 0.000 0.461 113 D N 0.238 120.615 120.400 -0.040 0.000 2.097 113 D HA -0.077 4.534 4.640 -0.049 0.000 0.197 113 D C 1.693 177.956 176.300 -0.060 0.000 0.984 113 D CA 1.252 55.234 54.000 -0.029 0.000 0.826 113 D CB -0.043 40.758 40.800 0.002 0.000 0.973 113 D HN 0.487 nan 8.370 nan 0.000 0.460 114 I N -0.234 120.271 120.570 -0.109 0.000 2.202 114 I HA -0.215 3.926 4.170 -0.049 0.000 0.242 114 I C 2.467 178.508 176.117 -0.127 0.000 1.091 114 I CA 0.543 61.741 61.300 -0.169 0.000 1.368 114 I CB -0.269 37.575 38.000 -0.260 0.000 1.058 114 I HN -0.010 nan 8.210 nan 0.000 0.410 115 V N -0.187 119.670 119.914 -0.096 0.000 2.287 115 V HA -0.320 3.771 4.120 -0.049 0.000 0.248 115 V C 2.609 178.671 176.094 -0.055 0.000 1.053 115 V CA 2.255 64.513 62.300 -0.069 0.000 1.027 115 V CB -0.703 31.080 31.823 -0.066 0.000 0.646 115 V HN 0.410 nan 8.190 nan 0.000 0.447 116 S N -0.954 114.716 115.700 -0.049 0.000 2.365 116 S HA -0.244 4.197 4.470 -0.049 0.000 0.225 116 S C 2.196 176.776 174.600 -0.034 0.000 1.039 116 S CA 1.835 60.014 58.200 -0.034 0.000 1.033 116 S CB -0.237 62.948 63.200 -0.026 0.000 0.887 116 S HN 0.509 nan 8.310 nan 0.000 0.447 117 R N 0.096 120.570 120.500 -0.045 0.000 2.070 117 R HA -0.003 4.308 4.340 -0.049 0.000 0.233 117 R C 2.323 178.597 176.300 -0.044 0.000 1.137 117 R CA 1.730 57.803 56.100 -0.044 0.000 0.945 117 R CB -0.543 29.722 30.300 -0.059 0.000 0.845 117 R HN 0.437 nan 8.270 nan 0.000 0.430 118 I N 1.402 121.937 120.570 -0.058 0.000 2.151 118 I HA -0.349 3.791 4.170 -0.049 0.000 0.243 118 I C 1.859 177.956 176.117 -0.034 0.000 1.080 118 I CA 1.258 62.530 61.300 -0.047 0.000 1.339 118 I CB -0.441 37.528 38.000 -0.053 0.000 1.039 118 I HN 0.192 nan 8.210 nan 0.000 0.409 119 N N 0.498 119.179 118.700 -0.032 0.000 2.061 119 N HA -0.186 4.525 4.740 -0.049 0.000 0.193 119 N C 1.945 177.441 175.510 -0.023 0.000 1.030 119 N CA 2.287 55.321 53.050 -0.026 0.000 0.856 119 N CB -0.851 37.624 38.487 -0.021 0.000 1.023 119 N HN 0.510 nan 8.380 nan 0.000 0.424 120 T N -3.018 111.524 114.554 -0.020 0.000 2.951 120 T HA -0.003 4.318 4.350 -0.049 0.000 0.268 120 T C 1.762 176.454 174.700 -0.013 0.000 1.073 120 T CA 1.227 63.318 62.100 -0.015 0.000 1.134 120 T CB -0.623 68.237 68.868 -0.012 0.000 0.884 120 T HN 0.053 nan 8.240 nan 0.000 0.479 121 T N 0.795 115.340 114.554 -0.015 0.000 3.055 121 T HA 0.361 4.682 4.350 -0.049 0.000 0.265 121 T C 1.633 176.328 174.700 -0.009 0.000 1.111 121 T CA 0.911 63.006 62.100 -0.008 0.000 1.118 121 T CB -0.407 68.458 68.868 -0.005 0.000 0.909 121 T HN 0.790 nan 8.240 nan 0.000 0.501 122 G N 0.496 109.284 108.800 -0.019 0.000 2.175 122 G HA2 -0.023 3.908 3.960 -0.049 0.000 0.182 122 G HA3 -0.023 3.908 3.960 -0.049 0.000 0.182 122 G C 0.305 175.180 174.900 -0.042 0.000 1.003 122 G CA -0.404 44.680 45.100 -0.027 0.000 0.666 122 G HN 0.813 nan 8.290 nan 0.000 0.506 123 G N -0.648 108.127 108.800 -0.042 0.000 2.535 123 G HA2 0.616 4.547 3.960 -0.049 0.000 0.303 123 G HA3 0.616 4.547 3.960 -0.049 0.000 0.303 123 G C -0.172 174.681 174.900 -0.077 0.000 1.237 123 G CA -0.913 44.151 45.100 -0.061 0.000 0.986 123 G HN 0.355 nan 8.290 nan 0.000 0.494 124 R N 0.163 120.595 120.500 -0.114 0.000 2.335 124 R HA 0.500 4.811 4.340 -0.049 0.000 0.302 124 R C -0.087 176.229 176.300 0.028 0.000 1.147 124 R CA -0.344 55.695 56.100 -0.100 0.000 1.111 124 R CB 1.421 31.503 30.300 -0.363 0.000 1.122 124 R HN 0.563 nan 8.270 nan 0.000 0.557 125 A N 2.316 125.157 122.820 0.035 0.000 2.327 125 A HA 0.522 4.812 4.320 -0.049 0.000 0.283 125 A C -0.184 177.422 177.584 0.036 0.000 1.127 125 A CA -0.405 51.655 52.037 0.038 0.000 0.810 125 A CB 0.961 19.952 19.000 -0.015 0.000 1.066 125 A HN 0.410 nan 8.150 nan 0.000 0.492 126 V N 2.230 122.133 119.914 -0.017 0.000 2.443 126 V HA 0.555 4.645 4.120 -0.049 0.000 0.293 126 V C 0.753 176.597 176.094 -0.418 0.000 1.021 126 V CA -0.234 61.932 62.300 -0.224 0.000 0.848 126 V CB 1.553 33.215 31.823 -0.270 0.000 0.998 126 V HN 1.172 nan 8.190 nan 0.000 0.424 127 G N 3.683 112.225 108.800 -0.430 0.000 2.372 127 G HA2 0.636 4.567 3.960 -0.049 0.000 0.283 127 G HA3 0.636 4.567 3.960 -0.049 0.000 0.283 127 G C -1.191 173.404 174.900 -0.510 0.000 1.177 127 G CA 0.044 44.955 45.100 -0.315 0.000 0.842 127 G HN 0.341 nan 8.290 nan 0.000 0.503 128 F N 0.031 120.018 119.950 0.061 0.000 2.650 128 F HA 0.663 5.109 4.527 -0.134 0.000 0.320 128 F C 0.596 176.422 175.800 0.044 0.000 1.091 128 F CA -1.227 56.798 58.000 0.040 0.000 0.962 128 F CB 1.917 40.934 39.000 0.027 0.000 1.363 128 F HN 0.765 nan 8.300 nan 0.000 0.482 129 C N -1.224 118.239 119.300 0.272 0.000 2.971 129 C HA 0.774 5.204 4.460 -0.049 0.000 0.310 129 C C 1.432 176.474 174.990 0.087 0.000 1.285 129 C CA -0.052 59.045 59.018 0.132 0.000 1.593 129 C CB 1.174 28.965 27.740 0.084 0.000 2.076 129 C HN 1.087 nan 8.230 nan 0.000 0.472 130 G N 0.486 109.312 108.800 0.043 0.000 2.556 130 G HA2 -0.105 3.826 3.960 -0.049 0.000 0.220 130 G HA3 -0.105 3.826 3.960 -0.049 0.000 0.220 130 G C 1.439 176.340 174.900 0.001 0.000 1.156 130 G CA 2.324 47.432 45.100 0.013 0.000 0.766 130 G HN 1.595 nan 8.290 nan 0.000 0.583 131 T N 0.049 114.617 114.554 0.023 0.000 3.051 131 T HA 0.099 4.420 4.350 -0.049 0.000 0.269 131 T C 1.028 175.733 174.700 0.008 0.000 1.127 131 T CA 0.938 63.049 62.100 0.018 0.000 1.107 131 T CB -0.187 68.699 68.868 0.030 0.000 0.898 131 T HN 0.188 nan 8.240 nan 0.000 0.517 132 D N 1.634 122.041 120.400 0.012 0.000 2.344 132 D HA 0.380 4.991 4.640 -0.049 0.000 0.253 132 D C 1.284 177.514 176.300 -0.118 0.000 1.255 132 D CA 0.731 54.731 54.000 0.000 0.000 0.894 132 D CB 0.544 41.425 40.800 0.136 0.000 1.067 132 D HN 0.440 nan 8.370 nan 0.000 0.492 133 G N 3.938 112.693 108.800 -0.074 0.000 2.283 133 G HA2 -0.414 3.517 3.960 -0.049 0.000 0.280 133 G HA3 -0.414 3.517 3.960 -0.049 0.000 0.280 133 G C 0.685 175.530 174.900 -0.092 0.000 1.029 133 G CA 0.292 45.336 45.100 -0.092 0.000 0.840 133 G HN 0.715 nan 8.290 nan 0.000 0.505 134 R N -2.004 118.457 120.500 -0.066 0.000 3.502 134 R HA -0.224 4.086 4.340 -0.049 0.000 0.266 134 R C 1.851 178.107 176.300 -0.075 0.000 1.077 134 R CA 0.922 56.989 56.100 -0.054 0.000 0.718 134 R CB -1.837 28.439 30.300 -0.040 0.000 1.120 134 R HN 0.598 nan 8.270 nan 0.000 0.457 135 L N -0.038 121.118 121.223 -0.111 0.000 1.990 135 L HA -0.145 4.165 4.340 -0.049 0.000 0.213 135 L C 0.673 177.499 176.870 -0.072 0.000 1.072 135 L CA 1.864 56.626 54.840 -0.129 0.000 0.755 135 L CB 0.197 42.139 42.059 -0.194 0.000 0.889 135 L HN 0.091 nan 8.230 nan 0.000 0.432 136 V N 0.284 120.169 119.914 -0.048 0.000 2.540 136 V HA 0.325 4.416 4.120 -0.049 0.000 0.302 136 V C -0.335 175.746 176.094 -0.022 0.000 1.035 136 V CA -0.567 61.716 62.300 -0.028 0.000 0.873 136 V CB 1.901 33.717 31.823 -0.012 0.000 0.992 136 V HN 0.136 nan 8.190 nan 0.000 0.428 137 L N 4.326 125.533 121.223 -0.027 0.000 2.313 137 L HA 0.913 5.223 4.340 -0.049 0.000 0.283 137 L C 0.250 177.088 176.870 -0.053 0.000 1.013 137 L CA -0.071 54.751 54.840 -0.030 0.000 0.816 137 L CB 1.363 43.403 42.059 -0.032 0.000 1.236 137 L HN 0.794 nan 8.230 nan 0.000 0.419 138 A N 5.298 128.074 122.820 -0.073 0.000 2.295 138 A HA 0.851 5.142 4.320 -0.049 0.000 0.318 138 A C -0.581 176.810 177.584 -0.323 0.000 1.134 138 A CA -0.633 51.301 52.037 -0.172 0.000 0.827 138 A CB 0.812 19.722 19.000 -0.149 0.000 1.136 138 A HN 0.867 nan 8.150 nan 0.000 0.493 139 R N 0.517 120.784 120.500 -0.389 0.000 2.854 139 R HA 0.704 5.015 4.340 -0.049 0.000 0.271 139 R C -3.209 172.744 176.300 -0.578 0.000 0.994 139 R CA -2.041 53.801 56.100 -0.430 0.000 0.945 139 R CB 0.840 31.018 30.300 -0.203 0.000 1.194 139 R HN 0.313 nan 8.270 nan 0.000 0.476 140 P HA -0.054 nan 4.420 nan 0.000 0.267 140 P C -0.871 176.416 177.300 -0.021 0.000 1.205 140 P CA 0.157 63.174 63.100 -0.137 0.000 0.765 140 P CB 0.318 32.052 31.700 0.056 0.000 0.828 141 H N 3.982 123.047 119.070 -0.007 0.000 2.928 141 H HA -0.046 4.481 4.556 -0.049 0.000 0.338 141 H C 0.797 176.120 175.328 -0.009 0.000 1.047 141 H CA 0.372 56.416 56.048 -0.005 0.000 1.435 141 H CB 0.636 30.417 29.762 0.032 0.000 1.428 141 H HN 0.441 nan 8.280 nan 0.000 0.590 142 D N 2.980 123.036 120.400 -0.574 0.000 2.170 142 D HA -0.243 4.367 4.640 -0.049 0.000 0.193 142 D C 0.775 176.910 176.300 -0.276 0.000 1.004 142 D CA 1.308 55.072 54.000 -0.393 0.000 0.860 142 D CB -0.036 40.526 40.800 -0.396 0.000 0.931 142 D HN 0.592 nan 8.370 nan 0.000 0.448 143 Q N 1.946 121.557 119.800 -0.316 0.000 2.264 143 Q HA -0.053 4.258 4.340 -0.049 0.000 0.296 143 Q C -0.357 175.630 176.000 -0.023 0.000 1.103 143 Q CA 0.194 55.979 55.803 -0.029 0.000 0.967 143 Q CB 0.365 29.241 28.738 0.230 0.000 1.090 143 Q HN 0.134 nan 8.270 nan 0.000 0.379 144 E N 3.289 123.454 120.200 -0.057 0.000 2.301 144 E HA 0.375 4.696 4.350 -0.049 0.000 0.275 144 E C 0.610 177.152 176.600 -0.096 0.000 1.030 144 E CA -0.007 56.355 56.400 -0.064 0.000 0.852 144 E CB 1.038 30.703 29.700 -0.057 0.000 1.060 144 E HN 0.867 nan 8.360 nan 0.000 0.401 145 G N 2.546 111.290 108.800 -0.093 0.000 2.176 145 G HA2 -0.316 3.615 3.960 -0.049 0.000 0.253 145 G HA3 -0.316 3.615 3.960 -0.049 0.000 0.253 145 G C 0.632 175.458 174.900 -0.123 0.000 0.979 145 G CA 0.277 45.311 45.100 -0.111 0.000 0.641 145 G HN 0.718 nan 8.290 nan 0.000 0.530 146 I N -1.211 119.292 120.570 -0.111 0.000 3.812 146 I HA 0.554 4.694 4.170 -0.049 0.000 0.319 146 I C 1.405 177.491 176.117 -0.052 0.000 1.353 146 I CA 0.254 61.506 61.300 -0.080 0.000 1.170 146 I CB -0.528 37.438 38.000 -0.056 0.000 1.057 146 I HN 1.156 nan 8.210 nan 0.000 0.411 147 G N 2.147 110.876 108.800 -0.120 0.000 2.539 147 G HA2 -0.317 3.614 3.960 -0.049 0.000 0.256 147 G HA3 -0.317 3.614 3.960 -0.049 0.000 0.256 147 G C -0.206 174.545 174.900 -0.248 0.000 1.233 147 G CA 0.189 45.149 45.100 -0.234 0.000 0.936 147 G HN 0.385 nan 8.290 nan 0.000 0.571 148 F N 1.106 121.017 119.950 -0.066 0.000 2.859 148 F HA 0.429 4.928 4.527 -0.048 0.000 0.315 148 F C 1.175 176.992 175.800 0.029 0.000 1.207 148 F CA -0.159 57.720 58.000 -0.201 0.000 1.370 148 F CB 0.209 38.915 39.000 -0.489 0.000 1.314 148 F HN 0.246 nan 8.300 nan 0.000 0.555 149 V N 0.799 120.880 119.914 0.279 0.000 2.498 149 V HA 0.509 4.600 4.120 -0.049 0.000 0.279 149 V C 0.771 177.123 176.094 0.430 0.000 1.048 149 V CA -0.575 61.887 62.300 0.270 0.000 0.967 149 V CB 0.956 32.847 31.823 0.112 0.000 0.988 149 V HN 0.457 nan 8.190 nan 0.000 0.473 150 G N 3.203 112.220 108.800 0.363 0.000 2.441 150 G HA2 0.656 4.586 3.960 -0.049 0.000 0.334 150 G HA3 0.656 4.586 3.960 -0.049 0.000 0.334 150 G C -1.071 173.885 174.900 0.093 0.000 1.161 150 G CA -0.322 44.901 45.100 0.204 0.000 0.935 150 G HN 0.635 nan 8.290 nan 0.000 0.488 151 E N -0.025 120.195 120.200 0.033 0.000 2.288 151 E HA 0.466 4.786 4.350 -0.049 0.000 0.268 151 E C -0.568 176.024 176.600 -0.015 0.000 0.885 151 E CA -0.687 55.754 56.400 0.067 0.000 0.767 151 E CB 2.037 31.824 29.700 0.146 0.000 1.220 151 E HN 0.250 nan 8.360 nan 0.000 0.427 152 V N 5.671 125.586 119.914 0.002 0.000 2.425 152 V HA 0.027 4.118 4.120 -0.049 0.000 0.276 152 V C 1.446 177.523 176.094 -0.029 0.000 1.017 152 V CA 0.486 62.776 62.300 -0.016 0.000 1.062 152 V CB 0.281 32.102 31.823 -0.003 0.000 0.997 152 V HN 0.753 nan 8.190 nan 0.000 0.476 153 N N 2.925 121.595 118.700 -0.050 0.000 2.336 153 N HA -0.016 4.695 4.740 -0.049 0.000 0.177 153 N C 0.455 175.943 175.510 -0.037 0.000 1.018 153 N CA 0.886 53.905 53.050 -0.051 0.000 0.878 153 N CB 0.510 38.954 38.487 -0.072 0.000 0.997 153 N HN 0.771 nan 8.380 nan 0.000 0.433 154 S N -0.506 115.174 115.700 -0.034 0.000 2.547 154 S HA 0.496 4.936 4.470 -0.049 0.000 0.270 154 S C -1.109 173.475 174.600 -0.027 0.000 1.150 154 S CA -0.886 57.297 58.200 -0.028 0.000 0.850 154 S CB 2.206 65.389 63.200 -0.029 0.000 1.118 154 S HN -0.116 nan 8.310 nan 0.000 0.461 155 V N 2.386 122.285 119.914 -0.025 0.000 2.444 155 V HA 0.567 4.657 4.120 -0.049 0.000 0.294 155 V C -0.489 175.585 176.094 -0.034 0.000 1.022 155 V CA -0.661 61.623 62.300 -0.028 0.000 0.850 155 V CB 1.548 33.359 31.823 -0.020 0.000 0.992 155 V HN 0.975 nan 8.190 nan 0.000 0.426 156 N N 2.656 121.328 118.700 -0.047 0.000 2.479 156 N HA 0.163 4.874 4.740 -0.049 0.000 0.261 156 N C 0.752 176.219 175.510 -0.071 0.000 0.979 156 N CA 0.006 53.024 53.050 -0.052 0.000 0.930 156 N CB 1.993 40.449 38.487 -0.053 0.000 1.172 156 N HN 0.724 nan 8.380 nan 0.000 0.499 157 S N 2.163 117.828 115.700 -0.057 0.000 2.575 157 S HA 0.057 4.498 4.470 -0.049 0.000 0.215 157 S C 0.928 175.489 174.600 -0.065 0.000 0.966 157 S CA -0.068 58.094 58.200 -0.063 0.000 0.911 157 S CB 0.000 63.180 63.200 -0.034 0.000 0.780 157 S HN 0.618 nan 8.310 nan 0.000 0.514 158 E N 1.053 121.217 120.200 -0.060 0.000 2.333 158 E HA -0.104 4.216 4.350 -0.049 0.000 0.200 158 E C 1.342 177.901 176.600 -0.069 0.000 1.010 158 E CA 1.142 57.511 56.400 -0.052 0.000 0.841 158 E CB -0.275 29.397 29.700 -0.045 0.000 0.757 158 E HN 0.508 nan 8.360 nan 0.000 0.508 159 V N 0.723 120.569 119.914 -0.113 0.000 2.500 159 V HA -0.116 3.975 4.120 -0.049 0.000 0.243 159 V C 2.132 178.136 176.094 -0.150 0.000 1.039 159 V CA 1.384 63.586 62.300 -0.163 0.000 1.053 159 V CB -0.195 31.452 31.823 -0.293 0.000 0.695 159 V HN 0.348 nan 8.190 nan 0.000 0.463 160 I N -0.576 119.910 120.570 -0.140 0.000 3.265 160 I HA 0.086 4.227 4.170 -0.049 0.000 0.282 160 I C 2.269 178.399 176.117 0.021 0.000 1.207 160 I CA 0.783 62.055 61.300 -0.048 0.000 1.449 160 I CB -0.441 37.531 38.000 -0.047 0.000 1.121 160 I HN 0.358 nan 8.210 nan 0.000 0.442 161 E N 2.353 122.554 120.200 0.002 0.000 2.150 161 E HA -0.081 4.240 4.350 -0.049 0.000 0.193 161 E C -0.746 175.872 176.600 0.029 0.000 0.985 161 E CA 0.689 57.102 56.400 0.022 0.000 0.814 161 E CB -1.730 27.977 29.700 0.011 0.000 0.752 161 E HN 0.411 nan 8.360 nan 0.000 0.466 162 P HA -0.158 nan 4.420 nan 0.000 0.214 162 P C 1.707 179.031 177.300 0.041 0.000 1.163 162 P CA 1.195 64.307 63.100 0.019 0.000 0.889 162 P CB -0.133 31.566 31.700 -0.002 0.000 0.790 163 L N -1.755 119.489 121.223 0.034 0.000 2.131 163 L HA -0.149 4.162 4.340 -0.049 0.000 0.210 163 L C 2.526 179.504 176.870 0.180 0.000 1.092 163 L CA 1.072 55.942 54.840 0.050 0.000 0.759 163 L CB -0.841 41.217 42.059 -0.002 0.000 0.903 163 L HN -0.018 nan 8.230 nan 0.000 0.435 164 L N -0.298 121.003 121.223 0.130 0.000 2.093 164 L HA -0.215 4.096 4.340 -0.049 0.000 0.208 164 L C 2.639 179.572 176.870 0.105 0.000 1.085 164 L CA 1.017 55.930 54.840 0.122 0.000 0.755 164 L CB -0.208 41.902 42.059 0.085 0.000 0.904 164 L HN 0.263 nan 8.230 nan 0.000 0.435 165 E N 0.788 121.041 120.200 0.089 0.000 2.051 165 E HA -0.212 4.109 4.350 -0.049 0.000 0.192 165 E C 1.948 178.602 176.600 0.089 0.000 0.991 165 E CA 1.329 57.771 56.400 0.071 0.000 0.799 165 E CB 0.010 29.742 29.700 0.054 0.000 0.748 165 E HN 0.233 nan 8.360 nan 0.000 0.449 166 R N -0.758 119.830 120.500 0.146 0.000 2.343 166 R HA 0.138 4.449 4.340 -0.049 0.000 0.202 166 R C 0.986 177.381 176.300 0.159 0.000 1.023 166 R CA 0.566 56.783 56.100 0.195 0.000 1.084 166 R CB -0.212 30.280 30.300 0.319 0.000 0.956 166 R HN 0.341 nan 8.270 nan 0.000 0.478 167 G N -0.165 108.698 108.800 0.105 0.000 2.153 167 G HA2 -0.325 3.605 3.960 -0.049 0.000 0.252 167 G HA3 -0.325 3.605 3.960 -0.049 0.000 0.252 167 G C -0.231 174.637 174.900 -0.053 0.000 0.994 167 G CA -0.105 44.996 45.100 0.001 0.000 0.698 167 G HN 0.308 nan 8.290 nan 0.000 0.521 168 Y N -0.948 119.363 120.300 0.017 0.000 2.300 168 Y HA 0.526 5.130 4.550 0.089 0.000 0.328 168 Y C 1.181 177.095 175.900 0.024 0.000 1.270 168 Y CA 0.405 58.515 58.100 0.017 0.000 1.352 168 Y CB 0.812 39.289 38.460 0.027 0.000 1.286 168 Y HN 0.564 nan 8.280 nan 0.000 0.536 169 I N 2.712 123.384 120.570 0.169 0.000 2.337 169 I HA 0.481 4.622 4.170 -0.049 0.000 0.285 169 I C -2.814 173.372 176.117 0.116 0.000 1.041 169 I CA -2.757 58.607 61.300 0.107 0.000 1.199 169 I CB 0.048 38.076 38.000 0.047 0.000 1.370 169 I HN 0.314 nan 8.210 nan 0.000 0.470 170 P HA 0.468 nan 4.420 nan 0.000 0.276 170 P C -0.556 176.829 177.300 0.142 0.000 1.235 170 P CA -0.155 63.050 63.100 0.177 0.000 0.772 170 P CB 1.230 33.080 31.700 0.251 0.000 0.871 171 V N 5.709 125.693 119.914 0.117 0.000 2.376 171 V HA 0.374 4.465 4.120 -0.049 0.000 0.287 171 V C 0.125 176.352 176.094 0.222 0.000 1.015 171 V CA -0.379 62.007 62.300 0.143 0.000 0.834 171 V CB 0.989 32.850 31.823 0.065 0.000 1.001 171 V HN 0.367 nan 8.190 nan 0.000 0.428 172 I N 4.047 124.769 120.570 0.254 0.000 2.362 172 I HA 0.472 4.613 4.170 -0.049 0.000 0.289 172 I C 0.643 176.800 176.117 0.067 0.000 0.994 172 I CA -0.274 61.152 61.300 0.210 0.000 1.158 172 I CB 1.943 40.041 38.000 0.163 0.000 1.315 172 I HN 0.622 nan 8.210 nan 0.000 0.451 173 S N 3.055 118.730 115.700 -0.041 0.000 2.601 173 S HA 0.254 4.695 4.470 -0.049 0.000 0.271 173 S C 0.466 174.955 174.600 -0.186 0.000 1.305 173 S CA -0.856 57.098 58.200 -0.410 0.000 1.022 173 S CB 1.165 64.243 63.200 -0.202 0.000 0.940 173 S HN 0.686 nan 8.310 nan 0.000 0.525 174 S N 0.407 115.982 115.700 -0.209 0.000 3.812 174 S HA 0.462 4.903 4.470 -0.049 0.000 0.195 174 S C -0.393 174.189 174.600 -0.029 0.000 1.460 174 S CA -0.703 57.449 58.200 -0.081 0.000 1.052 174 S CB -0.916 62.244 63.200 -0.068 0.000 1.385 174 S HN 0.575 nan 8.310 nan 0.000 0.490 175 V N 1.114 121.023 119.914 -0.008 0.000 2.569 175 V HA 0.835 4.926 4.120 -0.049 0.000 0.301 175 V C -0.217 175.906 176.094 0.048 0.000 1.044 175 V CA -0.568 61.750 62.300 0.029 0.000 0.874 175 V CB 1.430 33.263 31.823 0.016 0.000 1.002 175 V HN 0.789 nan 8.190 nan 0.000 0.424 176 A N 3.615 126.487 122.820 0.086 0.000 2.475 176 A HA 0.996 5.287 4.320 -0.049 0.000 0.301 176 A C -0.269 177.403 177.584 0.146 0.000 1.059 176 A CA -0.235 51.852 52.037 0.083 0.000 0.710 176 A CB 1.847 20.877 19.000 0.050 0.000 1.288 176 A HN 1.411 nan 8.150 nan 0.000 0.408 177 A N 1.572 124.457 122.820 0.108 0.000 2.304 177 A HA 0.628 4.918 4.320 -0.049 0.000 0.301 177 A C 0.127 177.787 177.584 0.128 0.000 1.132 177 A CA -0.227 51.897 52.037 0.144 0.000 0.819 177 A CB 0.118 19.163 19.000 0.075 0.000 1.094 177 A HN 0.977 nan 8.150 nan 0.000 0.492 178 D N 0.428 120.945 120.400 0.195 0.000 2.447 178 D HA 0.018 4.628 4.640 -0.049 0.000 0.265 178 D C 0.647 176.984 176.300 0.062 0.000 1.250 178 D CA -0.291 53.760 54.000 0.086 0.000 1.046 178 D CB 0.274 41.163 40.800 0.149 0.000 1.095 178 D HN 0.618 nan 8.370 nan 0.000 0.555 179 E N -1.196 119.023 120.200 0.032 0.000 2.401 179 E HA -0.157 4.164 4.350 -0.049 0.000 0.199 179 E C 0.935 177.557 176.600 0.037 0.000 1.023 179 E CA 0.729 57.143 56.400 0.024 0.000 0.859 179 E CB 0.107 29.813 29.700 0.010 0.000 0.780 179 E HN 0.292 nan 8.360 nan 0.000 0.523 180 N N -1.351 117.387 118.700 0.063 0.000 2.402 180 N HA 0.046 4.757 4.740 -0.049 0.000 0.174 180 N C 1.145 176.684 175.510 0.047 0.000 1.027 180 N CA 1.120 54.205 53.050 0.058 0.000 0.891 180 N CB 1.221 39.755 38.487 0.080 0.000 1.016 180 N HN 0.279 nan 8.380 nan 0.000 0.439 181 G N -1.212 107.624 108.800 0.060 0.000 2.260 181 G HA2 -0.176 3.754 3.960 -0.049 0.000 0.179 181 G HA3 -0.176 3.754 3.960 -0.049 0.000 0.179 181 G C 0.225 175.134 174.900 0.014 0.000 1.002 181 G CA 0.242 45.361 45.100 0.032 0.000 0.677 181 G HN 0.675 nan 8.290 nan 0.000 0.486 182 Q N 0.705 120.525 119.800 0.034 0.000 2.314 182 Q HA 0.735 5.045 4.340 -0.049 0.000 0.258 182 Q C 0.585 176.561 176.000 -0.039 0.000 0.954 182 Q CA 0.634 56.385 55.803 -0.088 0.000 0.890 182 Q CB 0.553 29.211 28.738 -0.134 0.000 1.210 182 Q HN 1.098 nan 8.270 nan 0.000 0.410 183 S N 0.762 116.337 115.700 -0.208 0.000 2.601 183 S HA 0.787 5.227 4.470 -0.049 0.000 0.271 183 S C -0.742 173.727 174.600 -0.217 0.000 1.305 183 S CA -0.190 57.949 58.200 -0.101 0.000 1.022 183 S CB 0.265 63.386 63.200 -0.132 0.000 0.940 183 S HN 0.555 nan 8.310 nan 0.000 0.525 184 F N 1.498 121.448 119.950 0.000 0.000 2.547 184 F HA 0.331 4.828 4.527 -0.051 0.000 0.316 184 F C 0.154 175.978 175.800 0.040 0.000 1.121 184 F CA -1.011 57.026 58.000 0.062 0.000 0.911 184 F CB 1.390 40.442 39.000 0.087 0.000 1.179 184 F HN 0.424 nan 8.300 nan 0.000 0.443 185 N N 4.567 123.383 118.700 0.193 0.000 2.402 185 N HA 0.263 4.974 4.740 -0.049 0.000 0.259 185 N C -0.860 174.722 175.510 0.119 0.000 1.167 185 N CA 0.180 53.301 53.050 0.118 0.000 0.949 185 N CB 0.065 38.599 38.487 0.079 0.000 1.212 185 N HN 0.493 nan 8.380 nan 0.000 0.493 186 I N 1.814 122.435 120.570 0.085 0.000 2.428 186 I HA 0.174 4.315 4.170 -0.049 0.000 0.296 186 I C 1.054 177.173 176.117 0.003 0.000 0.985 186 I CA -0.985 60.340 61.300 0.042 0.000 1.260 186 I CB 0.987 39.011 38.000 0.039 0.000 1.389 186 I HN 0.502 nan 8.210 nan 0.000 0.484 187 N N 3.756 122.440 118.700 -0.026 0.000 2.412 187 N HA -0.044 4.666 4.740 -0.049 0.000 0.258 187 N C 0.805 176.308 175.510 -0.011 0.000 1.236 187 N CA 0.386 53.420 53.050 -0.026 0.000 0.882 187 N CB 1.319 39.779 38.487 -0.045 0.000 1.066 187 N HN 0.837 nan 8.380 nan 0.000 0.465 188 A N 4.424 127.239 122.820 -0.008 0.000 1.877 188 A HA -0.186 4.105 4.320 -0.049 0.000 0.216 188 A C 1.660 179.251 177.584 0.012 0.000 1.186 188 A CA 1.528 53.563 52.037 -0.004 0.000 0.620 188 A CB -0.331 18.671 19.000 0.002 0.000 0.822 188 A HN 0.841 nan 8.150 nan 0.000 0.443 189 D N -0.125 120.283 120.400 0.015 0.000 2.106 189 D HA -0.173 4.437 4.640 -0.049 0.000 0.191 189 D C 2.360 178.673 176.300 0.022 0.000 0.997 189 D CA 2.470 56.484 54.000 0.023 0.000 0.834 189 D CB -0.907 39.905 40.800 0.020 0.000 0.956 189 D HN 0.633 nan 8.370 nan 0.000 0.448 190 T N -0.472 114.091 114.554 0.015 0.000 2.684 190 T HA -0.148 4.172 4.350 -0.049 0.000 0.267 190 T C 2.279 176.990 174.700 0.018 0.000 1.036 190 T CA 1.594 63.705 62.100 0.018 0.000 1.148 190 T CB -0.908 67.970 68.868 0.017 0.000 0.863 190 T HN -0.010 nan 8.240 nan 0.000 0.436 191 V N 2.722 122.645 119.914 0.014 0.000 2.287 191 V HA -0.153 3.937 4.120 -0.049 0.000 0.248 191 V C 3.315 179.424 176.094 0.024 0.000 1.053 191 V CA 1.827 64.136 62.300 0.015 0.000 1.027 191 V CB -1.654 30.173 31.823 0.007 0.000 0.646 191 V HN 0.731 nan 8.190 nan 0.000 0.447 192 A N 0.606 123.446 122.820 0.033 0.000 1.873 192 A HA -0.196 4.095 4.320 -0.049 0.000 0.218 192 A C 2.463 180.072 177.584 0.041 0.000 1.193 192 A CA 2.370 54.434 52.037 0.046 0.000 0.629 192 A CB -1.477 17.557 19.000 0.057 0.000 0.826 192 A HN 0.560 nan 8.150 nan 0.000 0.447 193 G N -1.325 107.496 108.800 0.034 0.000 2.446 193 G HA2 -0.097 3.834 3.960 -0.049 0.000 0.217 193 G HA3 -0.097 3.834 3.960 -0.049 0.000 0.217 193 G C 1.527 176.441 174.900 0.024 0.000 1.168 193 G CA 2.134 47.252 45.100 0.030 0.000 0.771 193 G HN 0.782 nan 8.290 nan 0.000 0.551 194 E N 0.982 121.194 120.200 0.020 0.000 2.107 194 E HA 0.075 4.395 4.350 -0.049 0.000 0.191 194 E C 2.345 178.953 176.600 0.013 0.000 0.982 194 E CA 0.966 57.375 56.400 0.014 0.000 0.809 194 E CB -0.311 29.394 29.700 0.009 0.000 0.756 194 E HN 0.341 nan 8.360 nan 0.000 0.459 195 I N 1.159 121.740 120.570 0.018 0.000 2.142 195 I HA -0.200 3.941 4.170 -0.049 0.000 0.240 195 I C 3.016 179.148 176.117 0.025 0.000 1.078 195 I CA 1.583 62.896 61.300 0.021 0.000 1.343 195 I CB -1.349 36.671 38.000 0.033 0.000 1.046 195 I HN 0.398 nan 8.210 nan 0.000 0.405 196 A N 0.937 123.777 122.820 0.032 0.000 1.917 196 A HA -0.192 4.099 4.320 -0.049 0.000 0.219 196 A C 2.572 180.171 177.584 0.026 0.000 1.182 196 A CA 2.329 54.387 52.037 0.034 0.000 0.633 196 A CB -0.828 18.196 19.000 0.041 0.000 0.819 196 A HN 0.455 nan 8.150 nan 0.000 0.448 197 A N -0.325 122.507 122.820 0.020 0.000 1.902 197 A HA 0.182 4.473 4.320 -0.049 0.000 0.217 197 A C 2.501 180.091 177.584 0.010 0.000 1.181 197 A CA 2.070 54.115 52.037 0.014 0.000 0.623 197 A CB -1.001 18.006 19.000 0.011 0.000 0.818 197 A HN 1.113 nan 8.150 nan 0.000 0.443 198 A N -0.657 122.168 122.820 0.008 0.000 1.969 198 A HA 0.078 4.369 4.320 -0.049 0.000 0.218 198 A C 1.943 179.529 177.584 0.005 0.000 1.169 198 A CA 1.294 53.332 52.037 0.002 0.000 0.635 198 A CB -0.435 18.563 19.000 -0.004 0.000 0.810 198 A HN 0.455 nan 8.150 nan 0.000 0.445 199 L N -0.679 120.551 121.223 0.012 0.000 2.591 199 L HA 0.076 4.387 4.340 -0.049 0.000 0.228 199 L C 0.906 177.786 176.870 0.017 0.000 1.133 199 L CA 0.171 55.020 54.840 0.015 0.000 0.880 199 L CB -0.361 41.712 42.059 0.024 0.000 1.033 199 L HN 0.609 nan 8.230 nan 0.000 0.450 200 N N 1.101 119.810 118.700 0.015 0.000 2.735 200 N HA -0.183 4.528 4.740 -0.049 0.000 0.248 200 N C 0.278 175.801 175.510 0.021 0.000 1.083 200 N CA 0.285 53.345 53.050 0.016 0.000 0.703 200 N CB -0.178 38.316 38.487 0.012 0.000 1.005 200 N HN 0.360 nan 8.380 nan 0.000 0.550 201 A N 0.548 123.383 122.820 0.026 0.000 2.520 201 A HA 0.049 4.339 4.320 -0.049 0.000 0.235 201 A C 1.271 178.876 177.584 0.035 0.000 1.065 201 A CA 0.725 52.782 52.037 0.033 0.000 0.764 201 A CB 0.387 19.411 19.000 0.040 0.000 1.002 201 A HN 0.603 nan 8.150 nan 0.000 0.502 202 E N 0.951 121.173 120.200 0.037 0.000 2.107 202 E HA -0.046 4.275 4.350 -0.049 0.000 0.191 202 E C 0.072 176.711 176.600 0.066 0.000 0.982 202 E CA 1.570 57.995 56.400 0.041 0.000 0.809 202 E CB 0.036 29.756 29.700 0.033 0.000 0.756 202 E HN 0.599 nan 8.360 nan 0.000 0.459 203 K N -0.082 120.362 120.400 0.073 0.000 2.482 203 K HA 0.339 4.629 4.320 -0.049 0.000 0.251 203 K C -1.694 174.972 176.600 0.110 0.000 0.936 203 K CA -1.021 55.340 56.287 0.124 0.000 0.791 203 K CB 2.125 34.686 32.500 0.103 0.000 1.213 203 K HN -0.003 nan 8.250 nan 0.000 0.428 204 L N 4.765 126.070 121.223 0.136 0.000 2.294 204 L HA 0.500 4.810 4.340 -0.049 0.000 0.283 204 L C -1.334 175.625 176.870 0.148 0.000 1.015 204 L CA -0.206 54.699 54.840 0.109 0.000 0.831 204 L CB 0.619 42.722 42.059 0.074 0.000 1.217 204 L HN 0.552 nan 8.230 nan 0.000 0.420 205 I N 6.342 126.985 120.570 0.121 0.000 2.355 205 I HA 0.312 4.453 4.170 -0.049 0.000 0.288 205 I C -0.709 175.468 176.117 0.100 0.000 0.999 205 I CA -0.421 60.952 61.300 0.121 0.000 1.163 205 I CB 1.303 39.338 38.000 0.058 0.000 1.316 205 I HN 0.467 nan 8.210 nan 0.000 0.454 206 L N 7.306 128.588 121.223 0.097 0.000 2.255 206 L HA 0.444 4.755 4.340 -0.049 0.000 0.289 206 L C -0.229 176.682 176.870 0.068 0.000 1.046 206 L CA -0.510 54.376 54.840 0.076 0.000 0.816 206 L CB 0.629 42.724 42.059 0.060 0.000 1.197 206 L HN 0.427 nan 8.230 nan 0.000 0.427 207 L N 3.264 124.528 121.223 0.068 0.000 2.410 207 L HA 0.406 4.716 4.340 -0.049 0.000 0.273 207 L C 0.498 177.384 176.870 0.027 0.000 1.152 207 L CA 0.444 55.315 54.840 0.053 0.000 0.855 207 L CB 1.088 43.187 42.059 0.066 0.000 1.129 207 L HN 0.635 nan 8.230 nan 0.000 0.463 208 T N -0.408 114.159 114.554 0.021 0.000 2.821 208 T HA 0.230 4.551 4.350 -0.049 0.000 0.306 208 T C -0.647 174.055 174.700 0.005 0.000 1.313 208 T CA -0.719 61.387 62.100 0.009 0.000 1.012 208 T CB 1.468 70.345 68.868 0.015 0.000 1.298 208 T HN 0.545 nan 8.240 nan 0.000 0.502 209 D N 1.850 122.249 120.400 -0.001 0.000 2.413 209 D HA 0.226 4.837 4.640 -0.049 0.000 0.237 209 D C 0.354 176.655 176.300 0.002 0.000 1.171 209 D CA 0.230 54.228 54.000 -0.003 0.000 0.839 209 D CB -0.042 40.753 40.800 -0.008 0.000 0.950 209 D HN 0.626 nan 8.370 nan 0.000 0.499 210 T N -5.192 109.366 114.554 0.007 0.000 2.893 210 T HA 0.562 4.883 4.350 -0.049 0.000 0.293 210 T C 0.930 175.638 174.700 0.013 0.000 1.027 210 T CA -1.044 61.061 62.100 0.009 0.000 0.988 210 T CB 1.676 70.550 68.868 0.009 0.000 1.043 210 T HN -0.053 nan 8.240 nan 0.000 0.461 211 R N 0.738 121.245 120.500 0.012 0.000 2.366 211 R HA 0.583 4.894 4.340 -0.049 0.000 0.201 211 R C 1.469 177.781 176.300 0.020 0.000 1.057 211 R CA 1.057 57.167 56.100 0.016 0.000 1.086 211 R CB -1.743 28.565 30.300 0.013 0.000 0.914 211 R HN 2.067 nan 8.270 nan 0.000 0.476 212 G N -2.438 106.374 108.800 0.020 0.000 2.341 212 G HA2 0.370 4.300 3.960 -0.049 0.000 0.196 212 G HA3 0.370 4.300 3.960 -0.049 0.000 0.196 212 G C -0.179 174.730 174.900 0.016 0.000 1.231 212 G CA 0.071 45.185 45.100 0.022 0.000 1.155 212 G HN 1.413 nan 8.290 nan 0.000 0.529 213 I N 0.650 121.228 120.570 0.014 0.000 2.330 213 I HA 0.834 4.975 4.170 -0.049 0.000 0.289 213 I C 0.450 176.572 176.117 0.008 0.000 1.001 213 I CA -0.867 60.439 61.300 0.009 0.000 1.193 213 I CB 0.582 38.585 38.000 0.006 0.000 1.345 213 I HN 0.702 nan 8.210 nan 0.000 0.461 214 L N 4.527 125.755 121.223 0.007 0.000 2.305 214 L HA 0.537 4.848 4.340 -0.049 0.000 0.281 214 L C 1.844 178.717 176.870 0.005 0.000 1.085 214 L CA 0.089 54.933 54.840 0.007 0.000 0.813 214 L CB 1.313 43.375 42.059 0.006 0.000 1.157 214 L HN 0.919 nan 8.230 nan 0.000 0.436 215 E N 2.132 122.336 120.200 0.005 0.000 2.153 215 E HA -0.134 4.187 4.350 -0.049 0.000 0.194 215 E C -0.018 176.584 176.600 0.004 0.000 0.988 215 E CA 1.288 57.691 56.400 0.004 0.000 0.811 215 E CB -0.277 29.426 29.700 0.005 0.000 0.746 215 E HN 0.805 nan 8.360 nan 0.000 0.466 216 D N -1.564 118.838 120.400 0.004 0.000 2.620 216 D HA 0.341 4.951 4.640 -0.049 0.000 0.252 216 D C -2.143 174.160 176.300 0.003 0.000 1.207 216 D CA -1.696 52.306 54.000 0.003 0.000 0.884 216 D CB 2.314 43.116 40.800 0.003 0.000 1.262 216 D HN -0.144 nan 8.370 nan 0.000 0.552 217 P HA -0.140 nan 4.420 nan 0.000 0.218 217 P C 1.344 178.646 177.300 0.002 0.000 1.149 217 P CA 1.188 64.290 63.100 0.003 0.000 0.817 217 P CB 0.271 31.972 31.700 0.002 0.000 0.785 218 K N 0.352 120.754 120.400 0.002 0.000 2.211 218 K HA -0.061 4.230 4.320 -0.049 0.000 0.203 218 K C 1.395 177.996 176.600 0.002 0.000 1.050 218 K CA 1.011 57.299 56.287 0.002 0.000 0.945 218 K CB -0.903 31.598 32.500 0.001 0.000 0.732 218 K HN 0.234 nan 8.250 nan 0.000 0.451 219 R N 0.716 121.218 120.500 0.003 0.000 2.215 219 R HA 0.187 4.497 4.340 -0.049 0.000 0.337 219 R C -2.197 174.106 176.300 0.005 0.000 1.010 219 R CA -1.989 54.113 56.100 0.004 0.000 0.871 219 R CB 1.376 31.678 30.300 0.004 0.000 1.134 219 R HN 0.106 nan 8.270 nan 0.000 0.477 220 P HA -0.136 nan 4.420 nan 0.000 0.226 220 P C 0.012 177.316 177.300 0.007 0.000 1.153 220 P CA 0.979 64.083 63.100 0.005 0.000 0.777 220 P CB 0.351 32.054 31.700 0.005 0.000 0.794 221 E N -1.190 119.014 120.200 0.007 0.000 2.496 221 E HA 0.086 4.406 4.350 -0.049 0.000 0.200 221 E C 0.843 177.448 176.600 0.009 0.000 1.016 221 E CA -0.070 56.335 56.400 0.008 0.000 0.962 221 E CB -0.918 28.787 29.700 0.008 0.000 1.071 221 E HN 0.080 nan 8.360 nan 0.000 0.457 222 S N -0.380 115.325 115.700 0.008 0.000 2.634 222 S HA 0.241 4.682 4.470 -0.049 0.000 0.221 222 S C 1.054 175.660 174.600 0.009 0.000 0.952 222 S CA -0.123 58.082 58.200 0.008 0.000 0.930 222 S CB -1.075 62.129 63.200 0.006 0.000 0.780 222 S HN 0.457 nan 8.310 nan 0.000 0.498 223 L N 1.934 123.164 121.223 0.011 0.000 2.700 223 L HA 0.392 4.703 4.340 -0.049 0.000 0.276 223 L C 0.542 177.420 176.870 0.013 0.000 1.200 223 L CA 0.311 55.158 54.840 0.013 0.000 0.951 223 L CB -1.379 40.690 42.059 0.016 0.000 1.226 223 L HN 0.529 nan 8.230 nan 0.000 0.489 224 I N 5.383 125.959 120.570 0.011 0.000 2.471 224 I HA 0.232 4.372 4.170 -0.049 0.000 0.286 224 I C -1.051 175.074 176.117 0.013 0.000 1.079 224 I CA -1.230 60.076 61.300 0.010 0.000 1.398 224 I CB 0.828 38.831 38.000 0.006 0.000 1.403 224 I HN 0.582 nan 8.210 nan 0.000 0.530 225 P HA 0.001 nan 4.420 nan 0.000 0.215 225 P C 0.273 177.581 177.300 0.013 0.000 1.157 225 P CA 0.982 64.095 63.100 0.021 0.000 0.856 225 P CB 0.251 31.965 31.700 0.024 0.000 0.786 226 R N -1.049 119.454 120.500 0.004 0.000 2.771 226 R HA 0.836 5.147 4.340 -0.049 0.000 0.274 226 R C -1.385 174.908 176.300 -0.013 0.000 0.987 226 R CA -0.247 55.846 56.100 -0.011 0.000 0.908 226 R CB 0.387 30.682 30.300 -0.009 0.000 1.213 226 R HN 0.198 nan 8.270 nan 0.000 0.468 227 L N 1.900 123.109 121.223 -0.023 0.000 2.565 227 L HA 0.735 5.046 4.340 -0.049 0.000 0.261 227 L C -0.319 176.536 176.870 -0.025 0.000 0.932 227 L CA -0.809 54.020 54.840 -0.018 0.000 0.878 227 L CB 1.452 43.502 42.059 -0.014 0.000 1.333 227 L HN 1.322 nan 8.230 nan 0.000 0.409 228 N N 1.743 120.431 118.700 -0.019 0.000 2.374 228 N HA 0.541 5.252 4.740 -0.049 0.000 0.284 228 N C 1.068 176.568 175.510 -0.016 0.000 1.280 228 N CA -0.007 53.032 53.050 -0.019 0.000 0.963 228 N CB 0.477 38.956 38.487 -0.014 0.000 1.141 228 N HN 0.718 nan 8.380 nan 0.000 0.565 229 I N -0.395 120.167 120.570 -0.014 0.000 2.142 229 I HA -0.146 3.994 4.170 -0.049 0.000 0.240 229 I C -0.628 175.485 176.117 -0.007 0.000 1.078 229 I CA 1.177 62.471 61.300 -0.010 0.000 1.343 229 I CB -1.245 36.749 38.000 -0.008 0.000 1.046 229 I HN 0.497 nan 8.210 nan 0.000 0.405 230 P HA -0.227 nan 4.420 nan 0.000 0.215 230 P C 1.580 178.878 177.300 -0.004 0.000 1.153 230 P CA 2.327 65.424 63.100 -0.004 0.000 0.853 230 P CB -0.180 31.517 31.700 -0.004 0.000 0.788 231 Q N 0.436 120.233 119.800 -0.005 0.000 2.170 231 Q HA -0.142 4.169 4.340 -0.049 0.000 0.203 231 Q C 2.317 178.315 176.000 -0.005 0.000 0.976 231 Q CA 2.397 58.197 55.803 -0.005 0.000 0.858 231 Q CB -1.798 26.936 28.738 -0.006 0.000 0.907 231 Q HN 0.319 nan 8.270 nan 0.000 0.433 232 S N 0.130 115.827 115.700 -0.006 0.000 2.357 232 S HA -0.065 4.375 4.470 -0.049 0.000 0.221 232 S C 2.108 176.706 174.600 -0.002 0.000 1.031 232 S CA 0.628 58.825 58.200 -0.005 0.000 0.982 232 S CB -0.147 63.049 63.200 -0.008 0.000 0.853 232 S HN 0.615 nan 8.310 nan 0.000 0.458 233 R N 1.176 121.675 120.500 -0.002 0.000 2.117 233 R HA -0.132 4.179 4.340 -0.049 0.000 0.243 233 R C 2.318 178.618 176.300 0.000 0.000 1.143 233 R CA 1.440 57.540 56.100 -0.000 0.000 0.968 233 R CB -0.578 29.722 30.300 -0.001 0.000 0.863 233 R HN 0.525 nan 8.270 nan 0.000 0.444 234 E N 0.795 120.994 120.200 -0.000 0.000 2.033 234 E HA -0.202 4.119 4.350 -0.049 0.000 0.199 234 E C 2.406 179.006 176.600 0.001 0.000 1.011 234 E CA 2.099 58.499 56.400 0.000 0.000 0.815 234 E CB -0.419 29.281 29.700 -0.001 0.000 0.755 234 E HN 0.222 nan 8.360 nan 0.000 0.451 235 L N 0.887 122.110 121.223 0.000 0.000 2.081 235 L HA -0.118 4.193 4.340 -0.049 0.000 0.212 235 L C 3.076 179.947 176.870 0.002 0.000 1.080 235 L CA 2.949 57.790 54.840 0.001 0.000 0.754 235 L CB -2.186 39.873 42.059 0.001 0.000 0.893 235 L HN 0.488 nan 8.230 nan 0.000 0.433 236 I N -1.220 119.351 120.570 0.003 0.000 2.454 236 I HA 0.200 4.340 4.170 -0.049 0.000 0.254 236 I C 2.794 178.913 176.117 0.004 0.000 1.156 236 I CA 2.512 63.814 61.300 0.004 0.000 1.433 236 I CB -1.556 36.447 38.000 0.005 0.000 1.082 236 I HN 0.748 nan 8.210 nan 0.000 0.432 237 A N -1.265 121.556 122.820 0.003 0.000 1.943 237 A HA -0.072 4.218 4.320 -0.049 0.000 0.213 237 A C 2.101 179.686 177.584 0.002 0.000 1.181 237 A CA 1.008 53.046 52.037 0.003 0.000 0.653 237 A CB -0.445 18.556 19.000 0.002 0.000 0.833 237 A HN 0.712 nan 8.150 nan 0.000 0.451 238 Q N -1.220 118.581 119.800 0.002 0.000 2.482 238 Q HA 0.190 4.500 4.340 -0.049 0.000 0.209 238 Q C 1.275 177.276 176.000 0.002 0.000 0.961 238 Q CA 0.428 56.232 55.803 0.002 0.000 0.945 238 Q CB 0.036 28.775 28.738 0.001 0.000 1.012 238 Q HN 0.849 nan 8.270 nan 0.000 0.515 239 G N 0.806 109.607 108.800 0.002 0.000 2.234 239 G HA2 -0.344 3.587 3.960 -0.049 0.000 0.260 239 G HA3 -0.344 3.587 3.960 -0.049 0.000 0.260 239 G C 0.841 175.742 174.900 0.002 0.000 0.987 239 G CA 0.538 45.639 45.100 0.002 0.000 0.625 239 G HN 0.392 nan 8.290 nan 0.000 0.532 240 I N 1.028 121.599 120.570 0.002 0.000 2.118 240 I HA -0.063 4.078 4.170 -0.049 0.000 0.241 240 I C 2.180 178.298 176.117 0.003 0.000 1.070 240 I CA 1.775 63.077 61.300 0.002 0.000 1.327 240 I CB -0.479 37.522 38.000 0.002 0.000 1.034 240 I HN 0.373 nan 8.210 nan 0.000 0.405 241 V N 1.927 121.843 119.914 0.003 0.000 2.370 241 V HA 0.597 4.687 4.120 -0.049 0.000 0.257 241 V C 0.500 176.596 176.094 0.004 0.000 1.064 241 V CA 0.305 62.607 62.300 0.004 0.000 0.975 241 V CB -0.346 31.479 31.823 0.004 0.000 1.067 241 V HN 0.235 nan 8.190 nan 0.000 0.485 242 G N 2.429 111.231 108.800 0.004 0.000 3.105 242 G HA2 0.867 4.798 3.960 -0.049 0.000 0.277 242 G HA3 0.867 4.798 3.960 -0.049 0.000 0.277 242 G C 0.439 175.341 174.900 0.003 0.000 1.375 242 G CA -0.139 44.962 45.100 0.003 0.000 0.962 242 G HN 2.108 nan 8.290 nan 0.000 0.541 243 G N -0.620 108.181 108.800 0.002 0.000 2.583 243 G HA2 0.179 4.110 3.960 -0.049 0.000 0.292 243 G HA3 0.179 4.110 3.960 -0.049 0.000 0.292 243 G C 1.133 176.035 174.900 0.003 0.000 1.203 243 G CA 0.928 46.028 45.100 0.001 0.000 0.987 243 G HN 2.002 nan 8.290 nan 0.000 0.554 244 G N -1.411 107.391 108.800 0.003 0.000 3.453 244 G HA2 0.424 4.355 3.960 -0.049 0.000 0.263 244 G HA3 0.424 4.355 3.960 -0.049 0.000 0.263 244 G C 1.290 176.194 174.900 0.007 0.000 1.060 244 G CA 1.279 46.382 45.100 0.006 0.000 0.793 244 G HN 0.617 nan 8.290 nan 0.000 0.532 245 M N 1.382 120.986 119.600 0.007 0.000 2.159 245 M HA 0.047 4.497 4.480 -0.049 0.000 0.263 245 M C 2.717 179.023 176.300 0.009 0.000 1.063 245 M CA 1.653 56.958 55.300 0.008 0.000 1.110 245 M CB -0.507 32.097 32.600 0.007 0.000 1.374 245 M HN 0.275 nan 8.290 nan 0.000 0.411 246 I N 0.496 121.072 120.570 0.009 0.000 2.091 246 I HA -0.185 3.956 4.170 -0.049 0.000 0.239 246 I C -0.102 176.024 176.117 0.015 0.000 1.061 246 I CA 2.521 63.828 61.300 0.011 0.000 1.317 246 I CB -3.246 34.762 38.000 0.012 0.000 1.031 246 I HN 0.363 nan 8.210 nan 0.000 0.401 247 P HA -0.170 nan 4.420 nan 0.000 0.218 247 P C 1.476 178.787 177.300 0.018 0.000 1.149 247 P CA 1.597 64.710 63.100 0.021 0.000 0.817 247 P CB -0.242 31.471 31.700 0.020 0.000 0.785 248 K N -0.152 120.257 120.400 0.015 0.000 2.026 248 K HA -0.060 4.231 4.320 -0.049 0.000 0.208 248 K C 2.151 178.760 176.600 0.014 0.000 1.048 248 K CA 1.287 57.583 56.287 0.016 0.000 0.929 248 K CB -0.740 31.769 32.500 0.015 0.000 0.713 248 K HN -0.037 nan 8.250 nan 0.000 0.439 249 V N 1.918 121.839 119.914 0.011 0.000 2.407 249 V HA -0.248 3.843 4.120 -0.049 0.000 0.248 249 V C 1.839 177.937 176.094 0.008 0.000 1.055 249 V CA 1.738 64.043 62.300 0.007 0.000 1.049 249 V CB -0.444 31.382 31.823 0.005 0.000 0.662 249 V HN 0.306 nan 8.190 nan 0.000 0.455 250 D N -0.485 119.923 120.400 0.012 0.000 2.106 250 D HA -0.221 4.390 4.640 -0.049 0.000 0.191 250 D C 2.254 178.563 176.300 0.015 0.000 0.997 250 D CA 1.878 55.887 54.000 0.015 0.000 0.834 250 D CB -0.424 40.389 40.800 0.021 0.000 0.956 250 D HN 0.521 nan 8.370 nan 0.000 0.448 251 C N 0.531 119.842 119.300 0.017 0.000 2.388 251 C HA -0.246 4.184 4.460 -0.049 0.000 0.277 251 C C 3.182 178.181 174.990 0.015 0.000 1.210 251 C CA 1.255 60.284 59.018 0.019 0.000 1.743 251 C CB -1.214 26.539 27.740 0.021 0.000 2.047 251 C HN 0.493 nan 8.230 nan 0.000 0.458 252 C N 0.815 120.122 119.300 0.011 0.000 2.393 252 C HA -0.158 4.273 4.460 -0.049 0.000 0.276 252 C C 2.392 177.382 174.990 -0.001 0.000 1.215 252 C CA 1.683 60.703 59.018 0.004 0.000 1.743 252 C CB -1.597 26.140 27.740 -0.005 0.000 2.044 252 C HN 0.669 nan 8.230 nan 0.000 0.464 253 I N 0.193 120.763 120.570 -0.001 0.000 2.127 253 I HA -0.246 3.895 4.170 -0.049 0.000 0.241 253 I C 2.921 179.039 176.117 0.002 0.000 1.075 253 I CA 1.651 62.950 61.300 -0.002 0.000 1.334 253 I CB -0.647 37.352 38.000 -0.000 0.000 1.040 253 I HN 0.311 nan 8.210 nan 0.000 0.405 254 R N 0.275 120.779 120.500 0.006 0.000 2.091 254 R HA -0.196 4.114 4.340 -0.049 0.000 0.238 254 R C 2.512 178.817 176.300 0.008 0.000 1.136 254 R CA 1.975 58.080 56.100 0.008 0.000 0.959 254 R CB -0.250 30.058 30.300 0.013 0.000 0.856 254 R HN 0.280 nan 8.270 nan 0.000 0.437 255 S N 0.262 115.967 115.700 0.009 0.000 2.357 255 S HA -0.032 4.409 4.470 -0.049 0.000 0.221 255 S C 2.023 176.628 174.600 0.008 0.000 1.031 255 S CA 0.718 58.925 58.200 0.011 0.000 0.982 255 S CB -0.077 63.133 63.200 0.017 0.000 0.853 255 S HN 0.295 nan 8.310 nan 0.000 0.458 256 L N 1.295 122.520 121.223 0.002 0.000 2.083 256 L HA -0.076 4.235 4.340 -0.049 0.000 0.209 256 L C 2.862 179.732 176.870 -0.001 0.000 1.083 256 L CA 1.236 56.075 54.840 -0.002 0.000 0.752 256 L CB -0.616 41.437 42.059 -0.011 0.000 0.899 256 L HN 0.395 nan 8.230 nan 0.000 0.433 257 A N -0.681 122.139 122.820 -0.001 0.000 1.940 257 A HA -0.263 4.028 4.320 -0.049 0.000 0.219 257 A C 2.193 179.778 177.584 0.001 0.000 1.176 257 A CA 1.619 53.656 52.037 -0.001 0.000 0.631 257 A CB -0.435 18.565 19.000 -0.000 0.000 0.814 257 A HN 0.524 nan 8.150 nan 0.000 0.446 258 Q N -2.188 117.613 119.800 0.002 0.000 2.378 258 Q HA 0.153 4.464 4.340 -0.049 0.000 0.205 258 Q C 1.361 177.364 176.000 0.004 0.000 0.954 258 Q CA 0.763 56.568 55.803 0.003 0.000 0.901 258 Q CB 0.123 28.863 28.738 0.004 0.000 0.981 258 Q HN 0.834 nan 8.270 nan 0.000 0.483 259 G N -0.403 108.399 108.800 0.005 0.000 3.033 259 G HA2 -0.162 3.769 3.960 -0.049 0.000 0.208 259 G HA3 -0.162 3.769 3.960 -0.049 0.000 0.208 259 G C 0.102 175.007 174.900 0.009 0.000 1.006 259 G CA -0.330 44.773 45.100 0.006 0.000 0.808 259 G HN 0.110 nan 8.290 nan 0.000 0.499 260 V N 1.843 121.764 119.914 0.011 0.000 2.720 260 V HA 0.360 4.450 4.120 -0.049 0.000 0.307 260 V C 2.098 178.199 176.094 0.012 0.000 1.071 260 V CA 1.722 64.031 62.300 0.016 0.000 1.199 260 V CB 0.735 32.570 31.823 0.020 0.000 0.900 260 V HN 0.764 nan 8.190 nan 0.000 0.494 261 R N 2.728 123.240 120.500 0.019 0.000 2.161 261 R HA 0.638 4.949 4.340 -0.049 0.000 0.213 261 R C 0.788 177.093 176.300 0.008 0.000 1.055 261 R CA 1.136 57.246 56.100 0.016 0.000 0.996 261 R CB -0.239 30.075 30.300 0.024 0.000 0.901 261 R HN 1.408 nan 8.270 nan 0.000 0.456 262 A N -1.173 121.656 122.820 0.014 0.000 2.540 262 A HA 0.758 5.048 4.320 -0.049 0.000 0.297 262 A C -1.095 176.460 177.584 -0.048 0.000 1.056 262 A CA -0.119 51.894 52.037 -0.041 0.000 0.700 262 A CB 1.179 20.190 19.000 0.018 0.000 1.280 262 A HN 1.277 nan 8.150 nan 0.000 0.398 263 A N 2.281 124.995 122.820 -0.177 0.000 2.343 263 A HA 0.789 5.080 4.320 -0.049 0.000 0.316 263 A C -0.844 176.583 177.584 -0.262 0.000 1.104 263 A CA -0.476 51.499 52.037 -0.103 0.000 0.768 263 A CB 0.741 19.714 19.000 -0.045 0.000 1.213 263 A HN 0.837 nan 8.150 nan 0.000 0.456 264 H N 2.560 121.639 119.070 0.015 0.000 2.547 264 H HA 0.389 4.916 4.556 -0.049 0.000 0.342 264 H C -1.027 174.312 175.328 0.019 0.000 1.048 264 H CA -0.336 55.721 56.048 0.015 0.000 1.204 264 H CB 1.720 31.489 29.762 0.013 0.000 1.493 264 H HN 0.522 nan 8.280 nan 0.000 0.511 265 I N 4.358 124.990 120.570 0.103 0.000 2.347 265 I HA 0.257 4.397 4.170 -0.049 0.000 0.283 265 I C 0.717 176.878 176.117 0.074 0.000 1.058 265 I CA -0.207 61.135 61.300 0.071 0.000 1.202 265 I CB 0.447 38.469 38.000 0.037 0.000 1.386 265 I HN 0.404 nan 8.210 nan 0.000 0.475 266 I N 2.921 123.537 120.570 0.076 0.000 2.793 266 I HA 0.442 4.583 4.170 -0.049 0.000 0.313 266 I C 0.156 176.299 176.117 0.043 0.000 0.998 266 I CA -0.822 60.515 61.300 0.063 0.000 1.140 266 I CB 1.341 39.378 38.000 0.061 0.000 1.327 266 I HN 0.474 nan 8.210 nan 0.000 0.491 267 D N 2.685 123.106 120.400 0.035 0.000 2.483 267 D HA 0.389 5.000 4.640 -0.049 0.000 0.220 267 D C 1.479 177.794 176.300 0.024 0.000 1.173 267 D CA 0.502 54.516 54.000 0.025 0.000 0.964 267 D CB 0.300 41.112 40.800 0.020 0.000 1.046 267 D HN 0.766 nan 8.370 nan 0.000 0.517 268 G N 2.799 111.613 108.800 0.024 0.000 2.586 268 G HA2 -0.230 3.701 3.960 -0.049 0.000 0.215 268 G HA3 -0.230 3.701 3.960 -0.049 0.000 0.215 268 G C 1.499 176.407 174.900 0.012 0.000 1.128 268 G CA 0.065 45.181 45.100 0.026 0.000 0.774 268 G HN 0.415 nan 8.290 nan 0.000 0.543 269 R N -0.262 120.241 120.500 0.005 0.000 2.235 269 R HA 0.123 4.433 4.340 -0.049 0.000 0.213 269 R C 0.996 177.292 176.300 -0.007 0.000 1.059 269 R CA 0.340 56.438 56.100 -0.003 0.000 0.997 269 R CB -0.189 30.109 30.300 -0.003 0.000 0.884 269 R HN 0.589 nan 8.270 nan 0.000 0.462 270 I N -0.945 119.624 120.570 -0.003 0.000 2.412 270 I HA 0.454 4.595 4.170 -0.049 0.000 0.296 270 I C -2.583 173.520 176.117 -0.024 0.000 0.987 270 I CA -3.202 58.092 61.300 -0.010 0.000 1.180 270 I CB 1.406 39.406 38.000 0.001 0.000 1.340 270 I HN -0.360 nan 8.210 nan 0.000 0.455 271 P HA -0.046 nan 4.420 nan 0.000 0.261 271 P C -0.661 176.581 177.300 -0.097 0.000 1.173 271 P CA 0.714 63.715 63.100 -0.165 0.000 0.760 271 P CB -0.019 31.570 31.700 -0.185 0.000 0.783 272 H N 0.923 119.994 119.070 0.001 0.000 2.770 272 H HA -0.203 4.323 4.556 -0.050 0.000 0.309 272 H C 1.421 176.750 175.328 0.001 0.000 1.206 272 H CA 0.626 56.670 56.048 -0.007 0.000 1.147 272 H CB -1.753 27.987 29.762 -0.038 0.000 1.422 272 H HN 0.569 nan 8.280 nan 0.000 0.420 273 A N 0.449 123.325 122.820 0.092 0.000 1.940 273 A HA -0.159 4.132 4.320 -0.049 0.000 0.219 273 A C 2.611 180.230 177.584 0.058 0.000 1.176 273 A CA 1.615 53.689 52.037 0.062 0.000 0.631 273 A CB -0.321 18.709 19.000 0.049 0.000 0.814 273 A HN 0.433 nan 8.150 nan 0.000 0.446 274 L N -0.788 120.481 121.223 0.078 0.000 1.976 274 L HA -0.181 4.130 4.340 -0.049 0.000 0.209 274 L C 2.615 179.514 176.870 0.048 0.000 1.071 274 L CA 1.060 55.934 54.840 0.057 0.000 0.746 274 L CB -0.484 41.628 42.059 0.088 0.000 0.890 274 L HN 0.350 nan 8.230 nan 0.000 0.432 275 L N -0.053 121.229 121.223 0.098 0.000 2.043 275 L HA -0.270 4.040 4.340 -0.049 0.000 0.212 275 L C 2.991 179.908 176.870 0.079 0.000 1.075 275 L CA 2.165 57.095 54.840 0.151 0.000 0.752 275 L CB -1.192 40.875 42.059 0.012 0.000 0.891 275 L HN 0.356 nan 8.230 nan 0.000 0.432 276 L N -0.949 120.291 121.223 0.028 0.000 2.191 276 L HA -0.191 4.120 4.340 -0.049 0.000 0.212 276 L C 2.510 179.357 176.870 -0.039 0.000 1.103 276 L CA 2.388 57.223 54.840 -0.007 0.000 0.769 276 L CB -1.199 40.866 42.059 0.011 0.000 0.908 276 L HN 0.303 nan 8.230 nan 0.000 0.438 277 E N -0.291 119.876 120.200 -0.055 0.000 2.051 277 E HA -0.094 4.226 4.350 -0.049 0.000 0.189 277 E C 2.029 178.515 176.600 -0.189 0.000 0.979 277 E CA 1.322 57.658 56.400 -0.107 0.000 0.803 277 E CB -0.108 29.507 29.700 -0.141 0.000 0.761 277 E HN 0.610 nan 8.360 nan 0.000 0.451 278 I N -0.226 120.185 120.570 -0.265 0.000 2.233 278 I HA -0.143 3.998 4.170 -0.049 0.000 0.243 278 I C 1.435 177.188 176.117 -0.607 0.000 1.093 278 I CA 1.308 62.304 61.300 -0.505 0.000 1.380 278 I CB -0.853 36.679 38.000 -0.779 0.000 1.067 278 I HN 0.087 nan 8.210 nan 0.000 0.413 279 F N 0.573 120.378 119.950 -0.242 0.000 2.678 279 F HA 0.181 4.678 4.527 -0.051 0.000 0.305 279 F C 0.562 175.736 175.800 -1.043 0.000 1.090 279 F CA -0.005 57.623 58.000 -0.620 0.000 1.272 279 F CB 0.141 38.925 39.000 -0.361 0.000 1.060 279 F HN -0.131 nan 8.300 nan 0.000 0.576 280 T N -0.862 113.452 114.554 -0.401 0.000 2.893 280 T HA 0.179 4.500 4.350 -0.049 0.000 0.291 280 T C 0.190 174.850 174.700 -0.067 0.000 1.028 280 T CA -0.688 61.262 62.100 -0.250 0.000 0.995 280 T CB 2.107 70.906 68.868 -0.114 0.000 1.051 280 T HN -0.074 nan 8.240 nan 0.000 0.470 281 D N 1.023 121.444 120.400 0.035 0.000 2.355 281 D HA 0.127 4.738 4.640 -0.049 0.000 0.218 281 D C 1.018 177.348 176.300 0.050 0.000 1.004 281 D CA 0.137 54.190 54.000 0.088 0.000 0.880 281 D CB 0.059 40.933 40.800 0.124 0.000 0.911 281 D HN 0.654 nan 8.370 nan 0.000 0.528 282 A N 1.158 123.992 122.820 0.024 0.000 2.488 282 A HA 0.448 4.739 4.320 -0.049 0.000 0.249 282 A C 0.973 178.571 177.584 0.024 0.000 1.083 282 A CA 0.012 52.062 52.037 0.021 0.000 0.768 282 A CB 0.355 19.361 19.000 0.010 0.000 1.017 282 A HN 0.117 nan 8.150 nan 0.000 0.496 283 G N 1.721 110.538 108.800 0.028 0.000 2.360 283 G HA2 0.442 4.373 3.960 -0.049 0.000 0.279 283 G HA3 0.442 4.373 3.960 -0.049 0.000 0.279 283 G C 0.526 175.444 174.900 0.029 0.000 1.189 283 G CA 0.085 45.205 45.100 0.033 0.000 0.941 283 G HN 1.022 nan 8.290 nan 0.000 0.445 284 I N 0.362 120.953 120.570 0.035 0.000 4.240 284 I HA 0.442 4.583 4.170 -0.049 0.000 0.331 284 I C 0.534 176.676 176.117 0.041 0.000 1.381 284 I CA -0.214 61.105 61.300 0.032 0.000 1.136 284 I CB -0.109 37.907 38.000 0.028 0.000 1.137 284 I HN 0.566 nan 8.210 nan 0.000 0.411 285 G N 0.715 109.547 108.800 0.053 0.000 2.349 285 G HA2 0.405 4.336 3.960 -0.049 0.000 0.294 285 G HA3 0.405 4.336 3.960 -0.049 0.000 0.294 285 G C -1.503 173.434 174.900 0.062 0.000 1.380 285 G CA -0.419 44.715 45.100 0.058 0.000 0.811 285 G HN -0.002 nan 8.290 nan 0.000 0.519 286 T N 0.404 114.986 114.554 0.045 0.000 2.771 286 T HA 0.587 4.907 4.350 -0.049 0.000 0.291 286 T C 0.746 175.443 174.700 -0.005 0.000 0.954 286 T CA 0.536 62.649 62.100 0.021 0.000 1.045 286 T CB 1.090 69.962 68.868 0.006 0.000 0.917 286 T HN 1.230 nan 8.240 nan 0.000 0.484 287 M N 3.773 123.347 119.600 -0.044 0.000 2.144 287 M HA 0.675 5.126 4.480 -0.049 0.000 0.356 287 M C -0.374 175.823 176.300 -0.173 0.000 1.217 287 M CA -0.535 54.630 55.300 -0.226 0.000 1.087 287 M CB -0.397 32.052 32.600 -0.252 0.000 1.609 287 M HN 0.732 nan 8.290 nan 0.000 0.467 288 I N 5.098 125.548 120.570 -0.201 0.000 2.362 288 I HA 0.636 4.777 4.170 -0.049 0.000 0.289 288 I C 0.345 176.390 176.117 -0.119 0.000 0.994 288 I CA -1.067 60.163 61.300 -0.116 0.000 1.158 288 I CB 1.244 39.199 38.000 -0.074 0.000 1.315 288 I HN 0.765 nan 8.210 nan 0.000 0.451 289 V N 2.164 122.030 119.914 -0.079 0.000 3.302 289 V HA 0.774 4.865 4.120 -0.049 0.000 0.316 289 V C 0.628 176.701 176.094 -0.035 0.000 1.111 289 V CA -0.703 61.563 62.300 -0.057 0.000 1.029 289 V CB 1.375 33.173 31.823 -0.041 0.000 1.170 289 V HN 0.810 nan 8.190 nan 0.000 0.452 290 G N 0.685 109.472 108.800 -0.023 0.000 3.444 290 G HA2 0.589 4.520 3.960 -0.049 0.000 0.315 290 G HA3 0.589 4.520 3.960 -0.049 0.000 0.315 290 G C -0.216 174.678 174.900 -0.011 0.000 1.079 290 G CA -0.036 45.055 45.100 -0.014 0.000 1.500 290 G HN 0.811 nan 8.290 nan 0.000 0.518 291 S N 0.000 115.693 115.700 -0.011 0.000 2.498 291 S HA 0.000 4.441 4.470 -0.049 0.000 0.327 291 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 291 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 291 S HN 0.000 nan 8.310 nan 0.000 0.517