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 1cnc_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFC FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.454 176.519 -0.108 0.000 1.175 5 W CA 0.000 57.297 57.345 -0.080 0.000 1.226 5 W CB 0.000 29.201 29.460 -0.431 0.000 1.126 6 G N 0.719 109.614 108.800 0.158 0.000 2.588 6 G HA2 0.520 4.471 3.960 -0.014 0.000 0.281 6 G HA3 0.520 4.471 3.960 -0.014 0.000 0.281 6 G C -2.189 172.646 174.900 -0.108 0.000 1.223 6 G CA -0.512 44.474 45.100 -0.191 0.000 0.871 6 G HN 0.475 nan 8.290 nan 0.000 0.492 7 Y N 0.747 120.988 120.300 -0.098 0.000 2.719 7 Y HA 0.490 5.024 4.550 -0.027 0.000 0.251 7 Y C 1.346 177.160 175.900 -0.144 0.000 1.159 7 Y CA -0.183 57.877 58.100 -0.067 0.000 1.166 7 Y CB 1.055 39.467 38.460 -0.080 0.000 1.219 7 Y HN 0.692 nan 8.280 nan 0.000 0.551 8 G N -0.020 108.757 108.800 -0.039 0.000 2.537 8 G HA2 0.187 4.139 3.960 -0.014 0.000 0.297 8 G HA3 0.187 4.139 3.960 -0.014 0.000 0.297 8 G C 0.731 175.591 174.900 -0.066 0.000 1.310 8 G CA -0.372 44.699 45.100 -0.048 0.000 1.027 8 G HN 0.078 nan 8.290 nan 0.000 0.505 9 K N -1.141 119.182 120.400 -0.128 0.000 2.211 9 K HA -0.021 4.291 4.320 -0.014 0.000 0.203 9 K C 1.889 178.237 176.600 -0.420 0.000 1.050 9 K CA 1.562 57.686 56.287 -0.271 0.000 0.945 9 K CB -0.264 31.972 32.500 -0.439 0.000 0.732 9 K HN 0.655 nan 8.250 nan 0.000 0.451 10 H N -1.492 117.520 119.070 -0.096 0.000 2.595 10 H HA 0.162 4.708 4.556 -0.017 0.000 0.265 10 H C 0.302 175.270 175.328 -0.599 0.000 0.953 10 H CA 0.797 56.651 56.048 -0.323 0.000 1.197 10 H CB 0.317 29.973 29.762 -0.176 0.000 1.438 10 H HN 0.306 nan 8.280 nan 0.000 0.531 11 N N -0.090 118.490 118.700 -0.201 0.000 2.241 11 N HA 0.111 4.842 4.740 -0.014 0.000 0.238 11 N C 0.628 176.246 175.510 0.179 0.000 1.244 11 N CA 0.147 53.172 53.050 -0.042 0.000 0.880 11 N CB 0.037 38.523 38.487 -0.001 0.000 1.179 11 N HN 0.151 nan 8.380 nan 0.000 0.513 12 G N 1.291 110.158 108.800 0.113 0.000 2.653 12 G HA2 0.277 4.229 3.960 -0.014 0.000 0.265 12 G HA3 0.277 4.229 3.960 -0.014 0.000 0.265 12 G C -1.427 173.167 174.900 -0.510 0.000 1.237 12 G CA -1.085 43.983 45.100 -0.053 0.000 0.946 12 G HN -0.070 nan 8.290 nan 0.000 0.522 13 P HA -0.208 nan 4.420 nan 0.000 0.218 13 P C 1.791 178.592 177.300 -0.832 0.000 1.154 13 P CA 1.827 63.949 63.100 -1.631 0.000 0.872 13 P CB 0.147 31.238 31.700 -1.016 0.000 0.790 14 E N -1.490 118.447 120.200 -0.438 0.000 2.338 14 E HA -0.207 4.134 4.350 -0.014 0.000 0.197 14 E C 1.320 177.816 176.600 -0.172 0.000 1.007 14 E CA 1.433 57.672 56.400 -0.268 0.000 0.849 14 E CB -1.223 28.307 29.700 -0.284 0.000 0.774 14 E HN 0.484 nan 8.360 nan 0.000 0.506 15 H N -1.595 117.442 119.070 -0.054 0.000 2.740 15 H HA 0.074 4.623 4.556 -0.013 0.000 0.265 15 H C 1.025 176.445 175.328 0.154 0.000 0.978 15 H CA 0.041 56.120 56.048 0.053 0.000 1.198 15 H CB 0.045 29.849 29.762 0.069 0.000 1.467 15 H HN 0.163 nan 8.280 nan 0.000 0.511 16 W N 1.882 123.272 121.300 0.150 0.000 2.325 16 W HA -0.178 4.475 4.660 -0.012 0.000 0.299 16 W C 2.440 179.035 176.519 0.126 0.000 1.215 16 W CA 1.498 58.930 57.345 0.145 0.000 1.244 16 W CB -1.369 28.129 29.460 0.063 0.000 1.140 16 W HN 0.568 nan 8.180 nan 0.000 0.523 17 H N -0.509 118.730 119.070 0.282 0.000 2.489 17 H HA -0.071 4.477 4.556 -0.014 0.000 0.295 17 H C 1.785 177.176 175.328 0.105 0.000 1.082 17 H CA 1.948 58.097 56.048 0.168 0.000 1.295 17 H CB -0.650 29.164 29.762 0.086 0.000 1.380 17 H HN 0.062 nan 8.280 nan 0.000 0.548 18 K N 0.119 120.236 120.400 -0.473 0.000 2.097 18 K HA -0.102 4.209 4.320 -0.014 0.000 0.205 18 K C 1.312 177.794 176.600 -0.197 0.000 1.050 18 K CA 1.450 57.534 56.287 -0.338 0.000 0.938 18 K CB 0.145 32.453 32.500 -0.319 0.000 0.718 18 K HN 0.451 nan 8.250 nan 0.000 0.442 19 D N -0.378 119.886 120.400 -0.227 0.000 2.259 19 D HA 0.007 4.638 4.640 -0.014 0.000 0.216 19 D C -0.022 175.831 176.300 -0.746 0.000 0.961 19 D CA 0.868 54.533 54.000 -0.560 0.000 0.878 19 D CB 0.343 40.663 40.800 -0.801 0.000 1.009 19 D HN 0.049 nan 8.370 nan 0.000 0.490 20 F N 0.366 120.303 119.950 -0.022 0.000 2.453 20 F HA 0.323 4.840 4.527 -0.017 0.000 0.358 20 F C -1.862 173.961 175.800 0.039 0.000 1.129 20 F CA -2.106 55.881 58.000 -0.023 0.000 1.200 20 F CB 1.656 40.597 39.000 -0.098 0.000 1.431 20 F HN -0.224 nan 8.300 nan 0.000 0.503 21 P HA -0.180 nan 4.420 nan 0.000 0.222 21 P C 1.812 179.191 177.300 0.131 0.000 1.142 21 P CA 1.204 64.386 63.100 0.135 0.000 0.788 21 P CB 0.294 32.039 31.700 0.075 0.000 0.767 22 I N -1.439 119.210 120.570 0.132 0.000 3.291 22 I HA -0.091 4.070 4.170 -0.014 0.000 0.279 22 I C 1.779 177.961 176.117 0.109 0.000 1.294 22 I CA 0.306 61.665 61.300 0.099 0.000 1.428 22 I CB -0.121 37.925 38.000 0.076 0.000 1.070 22 I HN -0.104 nan 8.210 nan 0.000 0.478 23 A N 1.618 124.531 122.820 0.155 0.000 1.986 23 A HA -0.217 4.094 4.320 -0.014 0.000 0.220 23 A C 1.861 179.507 177.584 0.103 0.000 1.171 23 A CA 1.795 53.932 52.037 0.168 0.000 0.640 23 A CB -0.364 18.798 19.000 0.271 0.000 0.811 23 A HN 0.614 nan 8.150 nan 0.000 0.451 24 K N -0.265 120.185 120.400 0.083 0.000 2.593 24 K HA 0.336 4.648 4.320 -0.014 0.000 0.208 24 K C 0.684 177.303 176.600 0.032 0.000 1.051 24 K CA 0.163 56.468 56.287 0.030 0.000 1.111 24 K CB 0.137 32.628 32.500 -0.016 0.000 0.849 24 K HN 0.222 nan 8.250 nan 0.000 0.479 25 G N 1.380 110.209 108.800 0.049 0.000 2.611 25 G HA2 -0.006 3.945 3.960 -0.014 0.000 0.273 25 G HA3 -0.006 3.945 3.960 -0.014 0.000 0.273 25 G C 0.470 175.395 174.900 0.042 0.000 1.305 25 G CA -0.381 44.746 45.100 0.046 0.000 1.010 25 G HN 0.124 nan 8.290 nan 0.000 0.509 26 E N -0.596 119.631 120.200 0.045 0.000 2.435 26 E HA -0.021 4.320 4.350 -0.014 0.000 0.195 26 E C 1.410 178.051 176.600 0.068 0.000 1.029 26 E CA 0.378 56.807 56.400 0.047 0.000 0.865 26 E CB 0.240 29.965 29.700 0.042 0.000 0.833 26 E HN 0.666 nan 8.360 nan 0.000 0.510 27 R N 0.313 120.865 120.500 0.087 0.000 2.648 27 R HA 0.240 4.571 4.340 -0.014 0.000 0.341 27 R C -0.135 176.261 176.300 0.159 0.000 1.154 27 R CA -0.414 55.765 56.100 0.131 0.000 1.228 27 R CB 0.272 30.653 30.300 0.135 0.000 1.311 27 R HN -0.232 nan 8.270 nan 0.000 0.659 28 Q N 0.953 120.829 119.800 0.127 0.000 2.354 28 Q HA 0.358 4.690 4.340 -0.014 0.000 0.244 28 Q C -0.408 175.681 176.000 0.149 0.000 0.969 28 Q CA 0.109 55.987 55.803 0.125 0.000 0.885 28 Q CB 1.928 30.715 28.738 0.082 0.000 1.241 28 Q HN 0.352 nan 8.270 nan 0.000 0.461 29 S N 1.787 117.570 115.700 0.140 0.000 2.634 29 S HA 0.656 5.117 4.470 -0.014 0.000 0.296 29 S C -2.371 172.198 174.600 -0.051 0.000 1.104 29 S CA -1.114 57.120 58.200 0.057 0.000 0.920 29 S CB 2.152 65.416 63.200 0.106 0.000 1.111 29 S HN 0.458 nan 8.310 nan 0.000 0.493 30 P HA 0.514 nan 4.420 nan 0.000 0.289 30 P C -0.951 176.104 177.300 -0.408 0.000 1.299 30 P CA -0.390 62.293 63.100 -0.694 0.000 0.766 30 P CB 0.571 31.717 31.700 -0.922 0.000 1.226 31 V N -4.476 115.176 119.914 -0.436 0.000 3.206 31 V HA 0.548 4.659 4.120 -0.014 0.000 0.305 31 V C -1.044 174.938 176.094 -0.187 0.000 1.257 31 V CA -1.068 61.071 62.300 -0.269 0.000 1.057 31 V CB 1.473 33.080 31.823 -0.360 0.000 1.075 31 V HN 0.433 nan 8.190 nan 0.000 0.443 32 D N 0.856 121.156 120.400 -0.167 0.000 2.308 32 D HA 0.468 5.099 4.640 -0.014 0.000 0.251 32 D C -0.445 175.736 176.300 -0.199 0.000 1.127 32 D CA -0.051 53.865 54.000 -0.140 0.000 0.876 32 D CB 0.969 41.699 40.800 -0.116 0.000 1.176 32 D HN 0.658 nan 8.370 nan 0.000 0.446 33 I N 3.476 123.903 120.570 -0.238 0.000 2.306 33 I HA 0.122 4.283 4.170 -0.014 0.000 0.288 33 I C -0.086 175.829 176.117 -0.336 0.000 1.036 33 I CA -0.610 60.456 61.300 -0.391 0.000 1.221 33 I CB 1.012 38.600 38.000 -0.686 0.000 1.385 33 I HN 0.342 nan 8.210 nan 0.000 0.472 34 D N 5.106 125.362 120.400 -0.239 0.000 2.365 34 D HA 0.016 4.647 4.640 -0.014 0.000 0.237 34 D C 1.454 177.651 176.300 -0.172 0.000 1.190 34 D CA -0.185 53.730 54.000 -0.141 0.000 0.867 34 D CB 1.244 42.002 40.800 -0.070 0.000 1.050 34 D HN 0.645 nan 8.370 nan 0.000 0.491 35 T N 1.302 115.726 114.554 -0.217 0.000 2.977 35 T HA -0.167 4.174 4.350 -0.014 0.000 0.271 35 T C 1.335 175.887 174.700 -0.248 0.000 1.105 35 T CA 1.026 63.004 62.100 -0.203 0.000 1.116 35 T CB -0.250 68.544 68.868 -0.123 0.000 0.878 35 T HN 0.482 nan 8.240 nan 0.000 0.509 36 H N 0.048 119.131 119.070 0.022 0.000 2.525 36 H HA 0.182 4.729 4.556 -0.014 0.000 0.275 36 H C 1.977 177.311 175.328 0.010 0.000 0.984 36 H CA 1.240 57.301 56.048 0.022 0.000 1.264 36 H CB 0.003 29.772 29.762 0.012 0.000 1.432 36 H HN 0.407 nan 8.280 nan 0.000 0.549 37 T N 0.581 115.184 114.554 0.081 0.000 3.051 37 T HA 0.217 4.558 4.350 -0.014 0.000 0.255 37 T C 1.070 175.780 174.700 0.017 0.000 1.085 37 T CA 0.191 62.314 62.100 0.040 0.000 1.109 37 T CB -0.070 68.809 68.868 0.018 0.000 0.921 37 T HN 0.321 nan 8.240 nan 0.000 0.488 38 A N 2.307 125.128 122.820 0.002 0.000 2.546 38 A HA 0.244 4.556 4.320 -0.014 0.000 0.243 38 A C 0.489 178.093 177.584 0.034 0.000 1.063 38 A CA 0.203 52.254 52.037 0.023 0.000 0.757 38 A CB 0.144 19.183 19.000 0.066 0.000 0.991 38 A HN 0.050 nan 8.150 nan 0.000 0.503 39 K N 2.500 122.920 120.400 0.032 0.000 2.262 39 K HA 0.131 4.442 4.320 -0.014 0.000 0.282 39 K C -1.072 175.523 176.600 -0.008 0.000 1.066 39 K CA -0.286 56.014 56.287 0.022 0.000 0.901 39 K CB 0.640 33.147 32.500 0.011 0.000 1.089 39 K HN 0.683 nan 8.250 nan 0.000 0.476 40 Y N 3.643 123.886 120.300 -0.096 0.000 2.650 40 Y HA -0.010 4.532 4.550 -0.014 0.000 0.342 40 Y C -0.272 175.577 175.900 -0.084 0.000 1.110 40 Y CA -0.238 57.778 58.100 -0.140 0.000 1.438 40 Y CB 0.273 38.652 38.460 -0.136 0.000 1.181 40 Y HN 0.434 nan 8.280 nan 0.000 0.526 41 D N 9.247 129.155 120.400 -0.821 0.000 2.441 41 D HA 0.290 4.922 4.640 -0.014 0.000 0.231 41 D C -2.079 173.692 176.300 -0.882 0.000 1.073 41 D CA -2.647 50.982 54.000 -0.618 0.000 0.850 41 D CB 1.790 42.412 40.800 -0.297 0.000 1.062 41 D HN 0.333 nan 8.370 nan 0.000 0.524 42 P HA -0.070 nan 4.420 nan 0.000 0.229 42 P C 0.988 178.182 177.300 -0.176 0.000 1.160 42 P CA 0.524 63.408 63.100 -0.359 0.000 0.777 42 P CB 0.080 31.759 31.700 -0.036 0.000 0.814 43 S N -1.545 114.056 115.700 -0.166 0.000 2.660 43 S HA 0.053 4.514 4.470 -0.014 0.000 0.223 43 S C 0.599 175.159 174.600 -0.066 0.000 0.963 43 S CA -0.182 57.967 58.200 -0.084 0.000 0.932 43 S CB -0.998 62.166 63.200 -0.059 0.000 0.775 43 S HN -0.113 nan 8.310 nan 0.000 0.531 44 L N 2.316 123.479 121.223 -0.100 0.000 2.312 44 L HA 0.545 4.876 4.340 -0.014 0.000 0.281 44 L C -0.006 176.877 176.870 0.022 0.000 1.070 44 L CA -0.069 54.758 54.840 -0.022 0.000 0.805 44 L CB 1.263 43.293 42.059 -0.048 0.000 1.174 44 L HN 0.043 nan 8.230 nan 0.000 0.434 45 K N 3.865 124.306 120.400 0.068 0.000 2.087 45 K HA 0.513 4.824 4.320 -0.014 0.000 0.255 45 K C -2.333 174.344 176.600 0.128 0.000 0.988 45 K CA -1.549 54.776 56.287 0.064 0.000 0.915 45 K CB -0.009 32.508 32.500 0.028 0.000 1.043 45 K HN 0.266 nan 8.250 nan 0.000 0.457 46 P HA 0.022 nan 4.420 nan 0.000 0.269 46 P C -0.440 176.876 177.300 0.026 0.000 1.215 46 P CA -0.156 63.005 63.100 0.102 0.000 0.780 46 P CB 0.440 32.165 31.700 0.042 0.000 0.898 47 L N 1.100 122.310 121.223 -0.023 0.000 2.452 47 L HA 0.253 4.584 4.340 -0.014 0.000 0.267 47 L C 0.841 177.619 176.870 -0.154 0.000 1.188 47 L CA 0.379 55.104 54.840 -0.191 0.000 0.821 47 L CB 0.531 42.409 42.059 -0.302 0.000 1.102 47 L HN 0.361 nan 8.230 nan 0.000 0.470 48 S N 1.745 117.330 115.700 -0.192 0.000 2.745 48 S HA 0.456 4.918 4.470 -0.014 0.000 0.283 48 S C -0.860 173.594 174.600 -0.242 0.000 1.170 48 S CA -0.593 57.502 58.200 -0.174 0.000 1.119 48 S CB 0.793 63.917 63.200 -0.127 0.000 1.035 48 S HN 0.251 nan 8.310 nan 0.000 0.483 49 V N 4.622 124.356 119.914 -0.299 0.000 2.370 49 V HA 0.500 4.611 4.120 -0.014 0.000 0.279 49 V C -0.048 175.796 176.094 -0.417 0.000 1.029 49 V CA -0.494 61.512 62.300 -0.490 0.000 0.870 49 V CB 1.621 33.070 31.823 -0.623 0.000 0.984 49 V HN 0.842 nan 8.190 nan 0.000 0.451 50 S N 5.195 120.683 115.700 -0.353 0.000 2.516 50 S HA 0.472 4.933 4.470 -0.014 0.000 0.268 50 S C -0.423 174.192 174.600 0.025 0.000 1.251 50 S CA -0.372 57.744 58.200 -0.140 0.000 1.153 50 S CB 0.202 63.361 63.200 -0.068 0.000 1.009 50 S HN 0.668 nan 8.310 nan 0.000 0.479 51 Y N 1.284 121.563 120.300 -0.034 0.000 2.557 51 Y HA 0.128 4.671 4.550 -0.012 0.000 0.247 51 Y C 1.870 177.760 175.900 -0.017 0.000 1.164 51 Y CA -1.442 56.639 58.100 -0.031 0.000 1.218 51 Y CB -0.260 38.174 38.460 -0.043 0.000 1.210 51 Y HN 0.592 nan 8.280 nan 0.000 0.529 52 D N -0.164 120.305 120.400 0.114 0.000 2.221 52 D HA -0.213 4.418 4.640 -0.014 0.000 0.204 52 D C 1.048 177.385 176.300 0.062 0.000 0.982 52 D CA 1.123 55.162 54.000 0.065 0.000 0.857 52 D CB 0.212 41.030 40.800 0.030 0.000 0.934 52 D HN 0.222 nan 8.370 nan 0.000 0.475 53 Q N 0.323 120.169 119.800 0.076 0.000 2.175 53 Q HA 0.414 4.745 4.340 -0.014 0.000 0.225 53 Q C -0.456 175.594 176.000 0.084 0.000 0.837 53 Q CA -0.422 55.420 55.803 0.066 0.000 1.032 53 Q CB 0.627 29.395 28.738 0.050 0.000 1.137 53 Q HN 0.358 nan 8.270 nan 0.000 0.483 54 A N -0.031 122.851 122.820 0.104 0.000 2.445 54 A HA 0.476 4.788 4.320 -0.014 0.000 0.242 54 A C -0.203 177.503 177.584 0.203 0.000 1.075 54 A CA 0.194 52.315 52.037 0.139 0.000 0.777 54 A CB 0.350 19.400 19.000 0.083 0.000 1.013 54 A HN 0.260 nan 8.150 nan 0.000 0.493 55 T N 1.925 116.655 114.554 0.293 0.000 3.009 55 T HA 0.433 4.774 4.350 -0.014 0.000 0.346 55 T C -0.033 174.755 174.700 0.146 0.000 1.092 55 T CA -0.181 62.037 62.100 0.196 0.000 1.080 55 T CB 0.429 69.365 68.868 0.113 0.000 1.037 55 T HN 0.922 nan 8.240 nan 0.000 0.487 56 S N 2.974 118.644 115.700 -0.050 0.000 2.580 56 S HA 0.518 4.979 4.470 -0.014 0.000 0.274 56 S C 0.888 175.363 174.600 -0.208 0.000 1.329 56 S CA -0.841 57.082 58.200 -0.461 0.000 1.036 56 S CB 0.888 63.765 63.200 -0.538 0.000 0.919 56 S HN 0.572 nan 8.310 nan 0.000 0.515 57 L N 0.867 121.972 121.223 -0.197 0.000 2.519 57 L HA 0.406 4.738 4.340 -0.014 0.000 0.194 57 L C 0.791 177.640 176.870 -0.036 0.000 1.072 57 L CA -0.096 54.693 54.840 -0.086 0.000 0.845 57 L CB -0.138 41.884 42.059 -0.062 0.000 1.138 57 L HN 0.878 nan 8.230 nan 0.000 0.487 58 R N -0.880 119.588 120.500 -0.054 0.000 2.774 58 R HA 0.507 4.838 4.340 -0.014 0.000 0.279 58 R C -1.585 174.652 176.300 -0.105 0.000 1.022 58 R CA -0.638 55.462 56.100 0.001 0.000 0.855 58 R CB 1.152 31.433 30.300 -0.032 0.000 1.279 58 R HN -0.049 nan 8.270 nan 0.000 0.485 59 I N 1.989 122.451 120.570 -0.181 0.000 2.530 59 I HA 0.682 4.844 4.170 -0.014 0.000 0.297 59 I C -1.224 174.767 176.117 -0.209 0.000 1.011 59 I CA -1.422 59.688 61.300 -0.317 0.000 1.107 59 I CB 1.578 39.154 38.000 -0.707 0.000 1.285 59 I HN 0.737 nan 8.210 nan 0.000 0.436 60 L N 4.589 125.723 121.223 -0.149 0.000 2.469 60 L HA 0.631 4.962 4.340 -0.014 0.000 0.256 60 L C -1.390 175.447 176.870 -0.056 0.000 1.006 60 L CA -0.908 53.871 54.840 -0.103 0.000 0.832 60 L CB 1.838 43.846 42.059 -0.084 0.000 1.421 60 L HN 0.437 nan 8.230 nan 0.000 0.410 61 N N 1.675 120.338 118.700 -0.062 0.000 2.546 61 N HA 0.191 4.923 4.740 -0.014 0.000 0.238 61 N C -0.447 175.019 175.510 -0.073 0.000 0.984 61 N CA -0.358 52.665 53.050 -0.044 0.000 0.935 61 N CB 0.943 39.402 38.487 -0.046 0.000 1.122 61 N HN 0.888 nan 8.380 nan 0.000 0.510 62 N N 2.825 121.442 118.700 -0.137 0.000 2.268 62 N HA 0.143 4.874 4.740 -0.014 0.000 0.204 62 N C 1.022 176.406 175.510 -0.210 0.000 1.124 62 N CA 0.356 53.296 53.050 -0.182 0.000 0.838 62 N CB 0.065 38.398 38.487 -0.256 0.000 0.994 62 N HN 0.605 nan 8.380 nan 0.000 0.489 63 G N 0.459 109.186 108.800 -0.120 0.000 2.179 63 G HA2 -0.324 3.628 3.960 -0.014 0.000 0.260 63 G HA3 -0.324 3.628 3.960 -0.014 0.000 0.260 63 G C 0.551 175.557 174.900 0.178 0.000 0.977 63 G CA 0.683 45.802 45.100 0.032 0.000 0.641 63 G HN 0.760 nan 8.290 nan 0.000 0.533 64 H N -1.882 117.294 119.070 0.178 0.000 3.680 64 H HA 0.698 5.260 4.556 0.009 0.000 0.260 64 H C 0.714 176.182 175.328 0.232 0.000 1.183 64 H CA 0.813 57.051 56.048 0.317 0.000 1.159 64 H CB 0.106 29.961 29.762 0.154 0.000 1.567 64 H HN 1.462 nan 8.280 nan 0.000 0.648 65 A N 1.135 123.907 122.820 -0.081 0.000 2.457 65 A HA 0.486 4.797 4.320 -0.014 0.000 0.305 65 A C -2.077 175.532 177.584 0.043 0.000 1.110 65 A CA -0.579 51.431 52.037 -0.044 0.000 0.616 65 A CB 0.464 19.414 19.000 -0.083 0.000 1.371 65 A HN 0.239 nan 8.150 nan 0.000 0.525 66 F N 0.247 120.236 119.950 0.065 0.000 2.529 66 F HA 0.792 5.299 4.527 -0.034 0.000 0.320 66 F C -0.687 175.102 175.800 -0.020 0.000 1.118 66 F CA -0.843 57.130 58.000 -0.046 0.000 0.915 66 F CB 1.280 40.190 39.000 -0.150 0.000 1.161 66 F HN 0.536 nan 8.300 nan 0.000 0.445 67 N N 2.165 120.863 118.700 -0.002 0.000 2.269 67 N HA 0.665 5.396 4.740 -0.014 0.000 0.304 67 N C -1.825 173.554 175.510 -0.218 0.000 1.072 67 N CA -1.157 51.817 53.050 -0.126 0.000 0.802 67 N CB 2.961 41.391 38.487 -0.095 0.000 1.348 67 N HN 0.436 nan 8.380 nan 0.000 0.484 68 V N 1.837 121.467 119.914 -0.473 0.000 2.357 68 V HA 0.226 4.337 4.120 -0.014 0.000 0.284 68 V C -0.253 175.587 176.094 -0.422 0.000 1.018 68 V CA -0.546 61.380 62.300 -0.623 0.000 0.841 68 V CB 1.101 32.223 31.823 -1.170 0.000 0.991 68 V HN 0.666 nan 8.190 nan 0.000 0.437 69 E N 4.006 124.017 120.200 -0.315 0.000 2.283 69 E HA 0.657 4.998 4.350 -0.014 0.000 0.271 69 E C -1.382 175.039 176.600 -0.298 0.000 1.031 69 E CA -0.298 56.005 56.400 -0.163 0.000 0.868 69 E CB 1.605 31.244 29.700 -0.101 0.000 1.094 69 E HN 0.497 nan 8.360 nan 0.000 0.401 70 F N 0.413 120.345 119.950 -0.029 0.000 2.577 70 F HA 0.183 4.702 4.527 -0.013 0.000 0.318 70 F C -0.081 175.733 175.800 0.024 0.000 1.065 70 F CA -1.201 56.801 58.000 0.005 0.000 0.929 70 F CB 1.417 40.412 39.000 -0.008 0.000 1.237 70 F HN 0.294 nan 8.300 nan 0.000 0.468 71 D N 1.590 122.122 120.400 0.221 0.000 2.352 71 D HA 0.104 4.735 4.640 -0.014 0.000 0.245 71 D C -0.220 176.187 176.300 0.178 0.000 1.224 71 D CA -0.312 53.781 54.000 0.154 0.000 0.879 71 D CB 0.434 41.300 40.800 0.109 0.000 1.057 71 D HN 0.521 nan 8.370 nan 0.000 0.491 72 D N 1.426 121.951 120.400 0.208 0.000 2.738 72 D HA -0.021 4.610 4.640 -0.014 0.000 0.246 72 D C 0.759 177.226 176.300 0.277 0.000 1.270 72 D CA -0.322 53.830 54.000 0.252 0.000 0.833 72 D CB -0.195 40.864 40.800 0.432 0.000 1.040 72 D HN 0.190 nan 8.370 nan 0.000 0.487 73 S N -1.049 114.760 115.700 0.181 0.000 2.501 73 S HA 0.053 4.515 4.470 -0.014 0.000 0.220 73 S C 0.692 175.366 174.600 0.123 0.000 0.997 73 S CA 0.046 58.342 58.200 0.159 0.000 0.919 73 S CB 0.034 63.301 63.200 0.112 0.000 0.778 73 S HN 0.306 nan 8.310 nan 0.000 0.523 74 Q N -0.021 119.834 119.800 0.091 0.000 2.501 74 Q HA 0.366 4.698 4.340 -0.014 0.000 0.288 74 Q C -1.901 174.110 176.000 0.018 0.000 1.051 74 Q CA -0.929 54.905 55.803 0.051 0.000 0.788 74 Q CB 1.117 29.882 28.738 0.044 0.000 1.469 74 Q HN 0.016 nan 8.270 nan 0.000 0.416 75 D N 1.612 122.007 120.400 -0.009 0.000 2.597 75 D HA 0.045 4.676 4.640 -0.014 0.000 0.228 75 D C 0.237 176.539 176.300 0.003 0.000 1.120 75 D CA 0.473 54.455 54.000 -0.030 0.000 1.083 75 D CB 0.290 41.066 40.800 -0.039 0.000 1.116 75 D HN 0.311 nan 8.370 nan 0.000 0.487 76 K N 0.245 120.658 120.400 0.021 0.000 2.099 76 K HA 0.206 4.518 4.320 -0.014 0.000 0.203 76 K C 0.744 177.384 176.600 0.067 0.000 1.047 76 K CA 0.353 56.668 56.287 0.046 0.000 0.963 76 K CB 0.579 33.116 32.500 0.063 0.000 0.759 76 K HN 0.116 nan 8.250 nan 0.000 0.451 77 A N 2.154 125.011 122.820 0.062 0.000 2.323 77 A HA 0.497 4.808 4.320 -0.014 0.000 0.305 77 A C -0.509 177.182 177.584 0.178 0.000 1.275 77 A CA -0.686 51.432 52.037 0.134 0.000 0.804 77 A CB 0.627 19.574 19.000 -0.089 0.000 1.152 77 A HN 0.054 nan 8.150 nan 0.000 0.487 78 V N 0.608 120.657 119.914 0.224 0.000 3.040 78 V HA 0.802 4.914 4.120 -0.014 0.000 0.312 78 V C -0.731 175.386 176.094 0.039 0.000 1.115 78 V CA -0.994 61.385 62.300 0.130 0.000 0.998 78 V CB 1.913 33.743 31.823 0.012 0.000 1.042 78 V HN 0.782 nan 8.190 nan 0.000 0.433 79 L N 3.088 124.273 121.223 -0.063 0.000 2.365 79 L HA 0.795 5.126 4.340 -0.014 0.000 0.273 79 L C -0.526 176.236 176.870 -0.180 0.000 1.000 79 L CA -0.424 54.253 54.840 -0.272 0.000 0.819 79 L CB 1.772 43.428 42.059 -0.673 0.000 1.284 79 L HN 1.146 nan 8.230 nan 0.000 0.418 80 K N 2.884 123.169 120.400 -0.192 0.000 2.571 80 K HA 0.810 5.121 4.320 -0.014 0.000 0.289 80 K C -0.318 176.191 176.600 -0.151 0.000 1.028 80 K CA -0.181 56.034 56.287 -0.120 0.000 0.895 80 K CB 1.714 34.179 32.500 -0.060 0.000 1.534 80 K HN 0.745 nan 8.250 nan 0.000 0.421 81 G N -0.564 108.172 108.800 -0.106 0.000 2.660 81 G HA2 0.218 4.169 3.960 -0.014 0.000 0.215 81 G HA3 0.218 4.169 3.960 -0.014 0.000 0.215 81 G C 0.532 175.358 174.900 -0.123 0.000 1.345 81 G CA 0.411 45.454 45.100 -0.095 0.000 0.877 81 G HN 1.851 nan 8.290 nan 0.000 0.549 82 G N -0.841 107.913 108.800 -0.077 0.000 2.574 82 G HA2 -0.006 3.945 3.960 -0.014 0.000 0.286 82 G HA3 -0.006 3.945 3.960 -0.014 0.000 0.286 82 G C -0.404 174.502 174.900 0.010 0.000 1.212 82 G CA 1.478 46.556 45.100 -0.038 0.000 0.979 82 G HN 1.611 nan 8.290 nan 0.000 0.557 83 P HA 0.243 nan 4.420 nan 0.000 0.255 83 P C 0.804 178.082 177.300 -0.037 0.000 1.248 83 P CA 0.213 63.322 63.100 0.015 0.000 0.807 83 P CB 0.013 31.751 31.700 0.062 0.000 1.150 84 L N 0.377 121.541 121.223 -0.099 0.000 2.418 84 L HA 0.334 4.665 4.340 -0.014 0.000 0.265 84 L C 0.377 177.263 176.870 0.026 0.000 1.143 84 L CA -0.099 54.691 54.840 -0.085 0.000 0.809 84 L CB 0.255 42.160 42.059 -0.256 0.000 1.124 84 L HN -0.220 nan 8.230 nan 0.000 0.456 85 D N 1.778 122.257 120.400 0.132 0.000 2.471 85 D HA 0.511 5.143 4.640 -0.014 0.000 0.245 85 D C 0.324 176.697 176.300 0.122 0.000 1.116 85 D CA 0.399 54.461 54.000 0.103 0.000 0.853 85 D CB 1.813 42.658 40.800 0.074 0.000 1.123 85 D HN 0.772 nan 8.370 nan 0.000 0.540 86 G N 2.150 110.982 108.800 0.053 0.000 2.698 86 G HA2 -0.179 3.773 3.960 -0.014 0.000 0.225 86 G HA3 -0.179 3.773 3.960 -0.014 0.000 0.225 86 G C -0.347 174.582 174.900 0.049 0.000 1.345 86 G CA -0.824 44.273 45.100 -0.006 0.000 0.871 86 G HN 0.407 nan 8.290 nan 0.000 0.540 87 T N 0.657 115.178 114.554 -0.055 0.000 2.837 87 T HA 0.611 4.952 4.350 -0.014 0.000 0.285 87 T C -0.942 173.685 174.700 -0.121 0.000 0.984 87 T CA 0.147 62.227 62.100 -0.034 0.000 1.049 87 T CB 1.221 70.034 68.868 -0.091 0.000 0.947 87 T HN 0.507 nan 8.240 nan 0.000 0.472 88 Y N 1.480 121.679 120.300 -0.167 0.000 2.350 88 Y HA 0.450 4.991 4.550 -0.016 0.000 0.338 88 Y C 0.685 176.484 175.900 -0.168 0.000 0.961 88 Y CA -1.072 56.926 58.100 -0.171 0.000 1.100 88 Y CB 1.329 39.715 38.460 -0.123 0.000 1.179 88 Y HN 0.367 nan 8.280 nan 0.000 0.454 89 R N 2.734 123.062 120.500 -0.286 0.000 2.297 89 R HA 0.367 4.698 4.340 -0.014 0.000 0.308 89 R C -0.884 175.296 176.300 -0.199 0.000 1.029 89 R CA -1.154 54.752 56.100 -0.323 0.000 0.929 89 R CB 1.228 31.097 30.300 -0.718 0.000 1.046 89 R HN 0.565 nan 8.270 nan 0.000 0.461 90 L N 4.530 125.694 121.223 -0.098 0.000 2.534 90 L HA 0.040 4.371 4.340 -0.014 0.000 0.271 90 L C 0.499 177.258 176.870 -0.185 0.000 1.178 90 L CA 0.928 55.534 54.840 -0.391 0.000 0.907 90 L CB 0.265 41.981 42.059 -0.571 0.000 1.164 90 L HN 0.796 nan 8.230 nan 0.000 0.482 91 I N 3.091 123.612 120.570 -0.082 0.000 3.718 91 I HA 0.149 4.310 4.170 -0.014 0.000 0.297 91 I C 0.047 176.240 176.117 0.126 0.000 1.220 91 I CA 0.158 61.524 61.300 0.109 0.000 1.381 91 I CB 0.206 38.329 38.000 0.204 0.000 1.238 91 I HN 0.903 nan 8.210 nan 0.000 0.448 92 Q N 0.375 120.216 119.800 0.068 0.000 2.702 92 Q HA 0.291 4.622 4.340 -0.014 0.000 0.289 92 Q C -1.587 174.495 176.000 0.137 0.000 0.923 92 Q CA -0.872 55.014 55.803 0.138 0.000 0.787 92 Q CB 1.512 30.246 28.738 -0.006 0.000 1.476 92 Q HN 0.100 nan 8.270 nan 0.000 0.402 93 F N -0.207 119.819 119.950 0.127 0.000 2.556 93 F HA 0.879 5.401 4.527 -0.008 0.000 0.314 93 F C -0.845 174.925 175.800 -0.051 0.000 1.106 93 F CA -1.295 56.712 58.000 0.012 0.000 0.911 93 F CB 1.492 40.497 39.000 0.008 0.000 1.190 93 F HN 0.992 nan 8.300 nan 0.000 0.448 94 C N 1.831 121.207 119.300 0.128 0.000 2.634 94 C HA 0.878 5.329 4.460 -0.014 0.000 0.313 94 C C -1.115 173.771 174.990 -0.173 0.000 1.198 94 C CA -1.073 57.939 59.018 -0.010 0.000 1.605 94 C CB 0.614 28.422 27.740 0.114 0.000 2.196 94 C HN 0.827 nan 8.230 nan 0.000 0.486 95 F N 0.583 120.391 119.950 -0.238 0.000 2.579 95 F HA 0.669 5.184 4.527 -0.021 0.000 0.324 95 F C 0.695 176.409 175.800 -0.143 0.000 1.058 95 F CA -0.320 57.639 58.000 -0.069 0.000 0.944 95 F CB 1.502 40.433 39.000 -0.114 0.000 1.245 95 F HN 0.617 nan 8.300 nan 0.000 0.477 96 H N 0.628 120.042 119.070 0.574 0.000 2.856 96 H HA 0.298 4.850 4.556 -0.007 0.000 0.355 96 H C -1.606 174.088 175.328 0.610 0.000 1.079 96 H CA -0.966 55.307 56.048 0.374 0.000 1.240 96 H CB 2.153 32.093 29.762 0.298 0.000 1.701 96 H HN 0.829 nan 8.280 nan 0.000 0.527 97 W N 1.902 123.471 121.300 0.449 0.000 3.042 97 W HA 0.714 5.354 4.660 -0.033 0.000 0.342 97 W C -0.787 175.973 176.519 0.401 0.000 1.240 97 W CA -1.257 56.321 57.345 0.388 0.000 1.166 97 W CB 0.576 30.292 29.460 0.427 0.000 1.469 97 W HN 0.686 nan 8.180 nan 0.000 0.579 98 G N -0.199 108.897 108.800 0.494 0.000 2.705 98 G HA2 0.429 4.380 3.960 -0.014 0.000 0.299 98 G HA3 0.429 4.380 3.960 -0.014 0.000 0.299 98 G C 0.207 175.339 174.900 0.387 0.000 1.315 98 G CA -0.424 44.935 45.100 0.432 0.000 1.045 98 G HN 0.899 nan 8.290 nan 0.000 0.517 99 S N -1.464 114.419 115.700 0.305 0.000 2.501 99 S HA 0.261 4.723 4.470 -0.014 0.000 0.220 99 S C 0.570 175.280 174.600 0.184 0.000 0.997 99 S CA 0.211 58.552 58.200 0.236 0.000 0.919 99 S CB -0.048 63.267 63.200 0.192 0.000 0.778 99 S HN 0.177 nan 8.310 nan 0.000 0.523 100 L N 1.604 122.931 121.223 0.173 0.000 2.350 100 L HA 0.507 4.838 4.340 -0.014 0.000 0.260 100 L C 0.122 177.052 176.870 0.099 0.000 1.015 100 L CA -0.391 54.518 54.840 0.115 0.000 0.821 100 L CB 1.463 43.577 42.059 0.092 0.000 1.370 100 L HN -0.060 nan 8.230 nan 0.000 0.416 101 D N 1.228 121.666 120.400 0.063 0.000 2.309 101 D HA -0.074 4.557 4.640 -0.014 0.000 0.212 101 D C 1.677 177.988 176.300 0.018 0.000 0.968 101 D CA 1.187 55.212 54.000 0.043 0.000 0.882 101 D CB 0.278 41.091 40.800 0.023 0.000 0.918 101 D HN 0.832 nan 8.370 nan 0.000 0.503 102 G N -0.212 108.593 108.800 0.009 0.000 2.813 102 G HA2 -0.049 3.902 3.960 -0.014 0.000 0.209 102 G HA3 -0.049 3.902 3.960 -0.014 0.000 0.209 102 G C 0.527 175.385 174.900 -0.069 0.000 1.150 102 G CA 0.084 45.164 45.100 -0.033 0.000 0.785 102 G HN 0.384 nan 8.290 nan 0.000 0.535 103 Q N -3.306 116.464 119.800 -0.049 0.000 2.511 103 Q HA 0.627 4.958 4.340 -0.014 0.000 0.289 103 Q C 0.061 175.959 176.000 -0.170 0.000 1.021 103 Q CA -0.531 55.156 55.803 -0.193 0.000 0.785 103 Q CB 1.673 30.337 28.738 -0.124 0.000 1.472 103 Q HN 0.285 nan 8.270 nan 0.000 0.411 104 G N 0.590 109.074 108.800 -0.526 0.000 3.768 104 G HA2 -0.145 3.807 3.960 -0.014 0.000 0.214 104 G HA3 -0.145 3.807 3.960 -0.014 0.000 0.214 104 G C 0.134 174.940 174.900 -0.155 0.000 1.058 104 G CA 0.101 45.056 45.100 -0.242 0.000 0.890 104 G HN 1.113 nan 8.290 nan 0.000 0.393 105 S N 0.435 116.086 115.700 -0.081 0.000 2.589 105 S HA 0.530 4.992 4.470 -0.014 0.000 0.265 105 S C 0.833 175.454 174.600 0.034 0.000 1.342 105 S CA 0.922 59.222 58.200 0.167 0.000 1.005 105 S CB 1.928 65.358 63.200 0.384 0.000 0.909 105 S HN 0.401 nan 8.310 nan 0.000 0.555 106 E N 0.281 120.597 120.200 0.193 0.000 2.152 106 E HA 0.078 4.420 4.350 -0.014 0.000 0.195 106 E C -0.120 176.487 176.600 0.012 0.000 0.934 106 E CA 0.256 56.724 56.400 0.113 0.000 0.869 106 E CB -0.092 29.663 29.700 0.091 0.000 0.842 106 E HN 0.777 nan 8.360 nan 0.000 0.472 107 H N 0.625 119.794 119.070 0.165 0.000 2.615 107 H HA 0.176 4.723 4.556 -0.015 0.000 0.363 107 H C -0.022 175.449 175.328 0.239 0.000 1.148 107 H CA 0.435 56.582 56.048 0.165 0.000 1.401 107 H CB 1.060 30.937 29.762 0.192 0.000 1.461 107 H HN 0.004 nan 8.280 nan 0.000 0.588 108 T N -1.010 113.647 114.554 0.173 0.000 2.900 108 T HA 0.565 4.907 4.350 -0.014 0.000 0.295 108 T C -0.961 173.704 174.700 -0.059 0.000 1.044 108 T CA -1.012 61.087 62.100 -0.001 0.000 0.995 108 T CB 1.136 69.955 68.868 -0.082 0.000 1.072 108 T HN 0.270 nan 8.240 nan 0.000 0.473 109 V N 2.838 122.669 119.914 -0.138 0.000 2.326 109 V HA 0.356 4.467 4.120 -0.014 0.000 0.281 109 V C -0.409 175.603 176.094 -0.136 0.000 1.015 109 V CA -0.527 61.673 62.300 -0.167 0.000 0.823 109 V CB 0.482 32.260 31.823 -0.074 0.000 1.009 109 V HN 1.127 nan 8.190 nan 0.000 0.436 110 D N 4.904 125.221 120.400 -0.138 0.000 2.699 110 D HA -0.171 4.460 4.640 -0.014 0.000 0.239 110 D C 1.023 177.273 176.300 -0.083 0.000 1.136 110 D CA 0.930 54.881 54.000 -0.083 0.000 0.668 110 D CB -0.472 40.305 40.800 -0.038 0.000 1.060 110 D HN 0.869 nan 8.370 nan 0.000 0.429 111 K N -2.965 117.375 120.400 -0.101 0.000 3.547 111 K HA -0.275 4.036 4.320 -0.014 0.000 0.309 111 K C 0.598 177.116 176.600 -0.137 0.000 1.324 111 K CA 1.400 57.626 56.287 -0.101 0.000 0.988 111 K CB -1.401 31.054 32.500 -0.075 0.000 1.261 111 K HN 0.572 nan 8.250 nan 0.000 0.444 112 K N 2.513 122.807 120.400 -0.178 0.000 2.368 112 K HA 0.143 4.454 4.320 -0.014 0.000 0.282 112 K C -0.475 175.921 176.600 -0.340 0.000 1.035 112 K CA 0.112 56.234 56.287 -0.275 0.000 0.973 112 K CB 0.551 32.842 32.500 -0.349 0.000 0.957 112 K HN -0.004 nan 8.250 nan 0.000 0.474 113 K N 3.318 123.509 120.400 -0.349 0.000 2.182 113 K HA 0.240 4.551 4.320 -0.014 0.000 0.262 113 K C -1.071 175.308 176.600 -0.368 0.000 0.957 113 K CA -0.705 55.400 56.287 -0.304 0.000 0.842 113 K CB 1.075 33.407 32.500 -0.280 0.000 1.099 113 K HN 0.381 nan 8.250 nan 0.000 0.438 114 Y N -0.120 120.066 120.300 -0.190 0.000 2.519 114 Y HA 0.251 4.792 4.550 -0.015 0.000 0.324 114 Y C 1.350 177.239 175.900 -0.019 0.000 1.214 114 Y CA -0.359 57.685 58.100 -0.093 0.000 1.260 114 Y CB 1.265 39.690 38.460 -0.058 0.000 1.311 114 Y HN 0.745 nan 8.280 nan 0.000 0.505 115 A N 0.937 123.883 122.820 0.209 0.000 1.972 115 A HA 0.317 4.628 4.320 -0.014 0.000 0.219 115 A C 0.821 178.544 177.584 0.231 0.000 1.169 115 A CA 1.776 53.906 52.037 0.156 0.000 0.635 115 A CB -0.552 18.517 19.000 0.115 0.000 0.810 115 A HN 0.777 nan 8.150 nan 0.000 0.446 116 A N -1.889 121.113 122.820 0.304 0.000 2.564 116 A HA 0.669 4.981 4.320 -0.014 0.000 0.291 116 A C -1.027 176.804 177.584 0.412 0.000 1.102 116 A CA -0.177 52.106 52.037 0.411 0.000 0.660 116 A CB 0.731 20.017 19.000 0.476 0.000 1.283 116 A HN 0.230 nan 8.150 nan 0.000 0.430 117 E N -0.121 120.331 120.200 0.419 0.000 2.291 117 E HA 0.507 4.849 4.350 -0.014 0.000 0.276 117 E C -2.107 174.549 176.600 0.095 0.000 0.896 117 E CA -0.612 55.931 56.400 0.239 0.000 0.774 117 E CB 1.773 31.591 29.700 0.196 0.000 1.227 117 E HN 0.787 nan 8.360 nan 0.000 0.413 118 L N 4.618 125.808 121.223 -0.056 0.000 2.282 118 L HA 0.478 4.810 4.340 -0.014 0.000 0.288 118 L C -1.624 175.148 176.870 -0.164 0.000 1.033 118 L CA -0.139 54.520 54.840 -0.300 0.000 0.807 118 L CB 0.982 42.836 42.059 -0.342 0.000 1.209 118 L HN 0.616 nan 8.230 nan 0.000 0.423 119 H N 5.147 124.235 119.070 0.031 0.000 2.505 119 H HA 0.575 5.121 4.556 -0.016 0.000 0.338 119 H C -1.086 174.292 175.328 0.083 0.000 1.057 119 H CA -0.717 55.423 56.048 0.154 0.000 1.202 119 H CB 1.478 31.434 29.762 0.323 0.000 1.466 119 H HN 0.496 nan 8.280 nan 0.000 0.499 120 L N 4.188 125.524 121.223 0.188 0.000 2.276 120 L HA 0.304 4.636 4.340 -0.014 0.000 0.286 120 L C -0.570 176.316 176.870 0.026 0.000 1.024 120 L CA -0.585 54.306 54.840 0.084 0.000 0.826 120 L CB 1.191 43.309 42.059 0.097 0.000 1.211 120 L HN 0.402 nan 8.230 nan 0.000 0.422 121 V N 2.664 122.537 119.914 -0.068 0.000 2.439 121 V HA 0.412 4.524 4.120 -0.014 0.000 0.282 121 V C -0.550 175.443 176.094 -0.169 0.000 1.039 121 V CA -0.630 61.663 62.300 -0.011 0.000 0.913 121 V CB 1.091 32.965 31.823 0.085 0.000 0.983 121 V HN 0.650 nan 8.190 nan 0.000 0.460 122 H N 3.334 122.490 119.070 0.143 0.000 2.679 122 H HA 0.587 5.136 4.556 -0.012 0.000 0.360 122 H C -0.773 174.776 175.328 0.368 0.000 1.105 122 H CA -0.646 55.500 56.048 0.164 0.000 1.196 122 H CB 1.420 31.238 29.762 0.092 0.000 1.636 122 H HN 0.787 nan 8.280 nan 0.000 0.531 123 W N 1.268 122.805 121.300 0.395 0.000 2.639 123 W HA 0.459 5.110 4.660 -0.016 0.000 0.347 123 W C -0.624 175.930 176.519 0.060 0.000 1.067 123 W CA -0.922 56.593 57.345 0.284 0.000 1.218 123 W CB 0.881 30.523 29.460 0.302 0.000 1.393 123 W HN 0.436 nan 8.180 nan 0.000 0.557 124 N N 2.748 121.495 118.700 0.078 0.000 2.416 124 N HA 0.023 4.755 4.740 -0.014 0.000 0.265 124 N C 0.525 176.035 175.510 0.000 0.000 1.195 124 N CA 0.427 53.228 53.050 -0.415 0.000 0.943 124 N CB 0.828 39.050 38.487 -0.442 0.000 1.115 124 N HN 0.514 nan 8.380 nan 0.000 0.481 128 Y N 1.845 122.191 120.300 0.076 0.000 2.490 128 Y HA 0.340 4.881 4.550 -0.014 0.000 0.281 128 Y C 1.858 177.786 175.900 0.048 0.000 1.174 128 Y CA 0.795 58.922 58.100 0.046 0.000 1.295 128 Y CB 0.652 39.115 38.460 0.005 0.000 1.062 128 Y HN 0.527 nan 8.280 nan 0.000 0.522 129 G N 0.563 109.513 108.800 0.250 0.000 2.507 129 G HA2 -0.379 3.573 3.960 -0.014 0.000 0.240 129 G HA3 -0.379 3.573 3.960 -0.014 0.000 0.240 129 G C 0.042 174.916 174.900 -0.043 0.000 1.119 129 G CA 0.905 46.114 45.100 0.181 0.000 0.664 129 G HN 0.543 nan 8.290 nan 0.000 0.516 130 D N -2.313 117.859 120.400 -0.380 0.000 2.626 130 D HA 0.601 5.232 4.640 -0.014 0.000 0.278 130 D C 0.626 176.323 176.300 -1.005 0.000 1.211 130 D CA -0.436 53.028 54.000 -0.893 0.000 0.903 130 D CB 0.094 40.652 40.800 -0.404 0.000 1.408 130 D HN 0.180 nan 8.370 nan 0.000 0.454 131 F N 0.548 119.772 119.950 -1.209 0.000 2.163 131 F HA 0.158 4.678 4.527 -0.011 0.000 0.297 131 F C 2.174 177.767 175.800 -0.345 0.000 1.094 131 F CA 1.998 59.531 58.000 -0.779 0.000 1.290 131 F CB -0.366 38.279 39.000 -0.591 0.000 1.017 131 F HN 0.502 nan 8.300 nan 0.000 0.483 132 G N 0.526 109.185 108.800 -0.235 0.000 2.450 132 G HA2 -0.222 3.730 3.960 -0.014 0.000 0.220 132 G HA3 -0.222 3.730 3.960 -0.014 0.000 0.220 132 G C 1.715 176.462 174.900 -0.255 0.000 1.130 132 G CA 0.708 45.690 45.100 -0.198 0.000 0.760 132 G HN 0.202 nan 8.290 nan 0.000 0.557 133 K N 0.675 120.925 120.400 -0.250 0.000 2.137 133 K HA 0.240 4.551 4.320 -0.014 0.000 0.202 133 K C 2.838 179.252 176.600 -0.310 0.000 1.052 133 K CA 0.889 57.050 56.287 -0.211 0.000 0.961 133 K CB -0.611 31.832 32.500 -0.095 0.000 0.741 133 K HN 0.229 nan 8.250 nan 0.000 0.452 134 A N 1.727 124.372 122.820 -0.292 0.000 1.940 134 A HA -0.129 4.183 4.320 -0.014 0.000 0.219 134 A C 2.209 179.563 177.584 -0.384 0.000 1.176 134 A CA 1.894 53.766 52.037 -0.276 0.000 0.631 134 A CB -0.774 18.201 19.000 -0.041 0.000 0.814 134 A HN 0.167 nan 8.150 nan 0.000 0.446 135 V N -2.395 117.233 119.914 -0.476 0.000 3.444 135 V HA -0.073 4.038 4.120 -0.014 0.000 0.271 135 V C 1.314 177.240 176.094 -0.281 0.000 1.188 135 V CA 1.831 63.888 62.300 -0.405 0.000 1.168 135 V CB -0.834 30.681 31.823 -0.514 0.000 0.810 135 V HN 0.640 nan 8.190 nan 0.000 0.500 136 Q N 0.077 119.699 119.800 -0.297 0.000 2.247 136 Q HA 0.297 4.628 4.340 -0.014 0.000 0.204 136 Q C -0.056 175.790 176.000 -0.256 0.000 0.872 136 Q CA -0.016 55.649 55.803 -0.229 0.000 0.951 136 Q CB 0.436 29.058 28.738 -0.192 0.000 1.099 136 Q HN 0.617 nan 8.270 nan 0.000 0.501 137 Q N 0.125 119.722 119.800 -0.338 0.000 2.345 137 Q HA 0.238 4.569 4.340 -0.014 0.000 0.268 137 Q C -2.005 173.896 176.000 -0.166 0.000 1.054 137 Q CA -2.293 53.307 55.803 -0.338 0.000 0.835 137 Q CB 1.336 29.620 28.738 -0.757 0.000 1.339 137 Q HN -0.121 nan 8.270 nan 0.000 0.447 138 P HA -0.131 nan 4.420 nan 0.000 0.218 138 P C 0.271 177.591 177.300 0.034 0.000 1.149 138 P CA 1.380 64.474 63.100 -0.011 0.000 0.817 138 P CB 0.313 32.021 31.700 0.014 0.000 0.785 139 D N -1.757 118.694 120.400 0.086 0.000 2.501 139 D HA 0.133 4.765 4.640 -0.014 0.000 0.226 139 D C 1.675 178.147 176.300 0.286 0.000 1.198 139 D CA -0.307 53.807 54.000 0.190 0.000 0.830 139 D CB -1.040 39.892 40.800 0.220 0.000 1.014 139 D HN 0.026 nan 8.370 nan 0.000 0.496 140 G N 0.409 109.298 108.800 0.147 0.000 2.418 140 G HA2 0.037 3.988 3.960 -0.014 0.000 0.217 140 G HA3 0.037 3.988 3.960 -0.014 0.000 0.217 140 G C 0.675 175.715 174.900 0.234 0.000 1.158 140 G CA 0.461 45.625 45.100 0.108 0.000 0.771 140 G HN 0.304 nan 8.290 nan 0.000 0.545 141 L N -0.875 120.473 121.223 0.209 0.000 2.309 141 L HA 0.738 5.070 4.340 -0.014 0.000 0.261 141 L C -0.777 176.158 176.870 0.108 0.000 1.021 141 L CA -1.176 53.815 54.840 0.251 0.000 0.823 141 L CB 2.483 44.598 42.059 0.092 0.000 1.366 141 L HN 0.056 nan 8.230 nan 0.000 0.423 142 A N 1.565 124.403 122.820 0.029 0.000 2.385 142 A HA 0.729 5.041 4.320 -0.014 0.000 0.290 142 A C -1.186 176.273 177.584 -0.208 0.000 1.094 142 A CA -0.415 51.433 52.037 -0.316 0.000 0.729 142 A CB 1.405 19.949 19.000 -0.761 0.000 1.194 142 A HN 0.312 nan 8.150 nan 0.000 0.442 143 V N 3.297 122.941 119.914 -0.450 0.000 2.495 143 V HA 0.433 4.544 4.120 -0.014 0.000 0.298 143 V C -0.131 175.811 176.094 -0.255 0.000 1.031 143 V CA -0.472 61.567 62.300 -0.436 0.000 0.871 143 V CB 1.614 32.809 31.823 -1.048 0.000 0.988 143 V HN 0.798 nan 8.190 nan 0.000 0.432 144 L N 4.187 125.410 121.223 -0.000 0.000 2.255 144 L HA 0.668 4.999 4.340 -0.014 0.000 0.289 144 L C 0.772 177.745 176.870 0.173 0.000 1.046 144 L CA -0.069 54.803 54.840 0.053 0.000 0.816 144 L CB 1.119 43.216 42.059 0.065 0.000 1.197 144 L HN 0.849 nan 8.230 nan 0.000 0.427 145 G N 5.602 114.538 108.800 0.226 0.000 2.348 145 G HA2 0.648 4.599 3.960 -0.014 0.000 0.312 145 G HA3 0.648 4.599 3.960 -0.014 0.000 0.312 145 G C -0.674 174.170 174.900 -0.093 0.000 1.126 145 G CA -0.402 44.830 45.100 0.220 0.000 0.865 145 G HN 0.485 nan 8.290 nan 0.000 0.474 146 I N 1.572 122.054 120.570 -0.147 0.000 2.466 146 I HA 0.325 4.487 4.170 -0.014 0.000 0.289 146 I C -0.873 175.112 176.117 -0.221 0.000 1.026 146 I CA -0.610 60.580 61.300 -0.184 0.000 1.078 146 I CB 2.013 39.978 38.000 -0.057 0.000 1.249 146 I HN 0.231 nan 8.210 nan 0.000 0.429 147 F N 5.864 125.784 119.950 -0.050 0.000 2.371 147 F HA 0.487 5.005 4.527 -0.015 0.000 0.329 147 F C -0.109 175.633 175.800 -0.096 0.000 1.107 147 F CA -0.653 57.252 58.000 -0.159 0.000 1.137 147 F CB 0.896 39.494 39.000 -0.670 0.000 1.214 147 F HN 0.155 nan 8.300 nan 0.000 0.536 148 L N 3.176 124.534 121.223 0.225 0.000 2.349 148 L HA 0.401 4.733 4.340 -0.014 0.000 0.278 148 L C -0.252 176.751 176.870 0.223 0.000 0.996 148 L CA -0.663 54.290 54.840 0.188 0.000 0.825 148 L CB 1.552 43.733 42.059 0.204 0.000 1.243 148 L HN 0.564 nan 8.230 nan 0.000 0.412 149 K N 2.291 122.806 120.400 0.192 0.000 2.166 149 K HA 0.757 5.069 4.320 -0.014 0.000 0.245 149 K C -1.029 175.635 176.600 0.106 0.000 0.967 149 K CA -0.833 55.589 56.287 0.225 0.000 0.863 149 K CB 2.024 34.685 32.500 0.269 0.000 1.107 149 K HN 0.189 nan 8.250 nan 0.000 0.436 150 V N 1.893 121.851 119.914 0.074 0.000 2.432 150 V HA 0.431 4.542 4.120 -0.014 0.000 0.271 150 V C 0.598 176.709 176.094 0.027 0.000 1.046 150 V CA 0.666 62.983 62.300 0.029 0.000 0.945 150 V CB 0.249 32.078 31.823 0.011 0.000 0.992 150 V HN 1.108 nan 8.190 nan 0.000 0.471 151 G N 3.748 112.559 108.800 0.017 0.000 3.074 151 G HA2 0.216 4.168 3.960 -0.014 0.000 0.127 151 G HA3 0.216 4.168 3.960 -0.014 0.000 0.127 151 G C -0.282 174.623 174.900 0.008 0.000 1.216 151 G CA -0.143 44.967 45.100 0.016 0.000 1.390 151 G HN 0.523 nan 8.290 nan 0.000 0.676 152 S N 0.831 116.539 115.700 0.013 0.000 2.592 152 S HA 0.623 5.085 4.470 -0.014 0.000 0.271 152 S C 0.710 175.315 174.600 0.009 0.000 1.326 152 S CA 0.191 58.397 58.200 0.010 0.000 1.024 152 S CB 1.281 64.490 63.200 0.014 0.000 0.921 152 S HN 1.143 nan 8.310 nan 0.000 0.527 153 A N 1.807 124.631 122.820 0.006 0.000 2.448 153 A HA 0.385 4.697 4.320 -0.014 0.000 0.239 153 A C 0.201 177.799 177.584 0.023 0.000 1.080 153 A CA -0.049 51.992 52.037 0.007 0.000 0.779 153 A CB 0.013 19.016 19.000 0.006 0.000 1.026 153 A HN 0.563 nan 8.150 nan 0.000 0.499 154 K N 2.546 122.967 120.400 0.034 0.000 2.347 154 K HA 0.393 4.704 4.320 -0.014 0.000 0.262 154 K C -2.000 174.643 176.600 0.073 0.000 1.052 154 K CA -2.374 53.948 56.287 0.059 0.000 0.946 154 K CB 1.066 33.613 32.500 0.079 0.000 1.220 154 K HN 0.315 nan 8.250 nan 0.000 0.450 155 P HA -0.200 nan 4.420 nan 0.000 0.215 155 P C 1.103 178.463 177.300 0.100 0.000 1.163 155 P CA 1.658 64.797 63.100 0.065 0.000 0.894 155 P CB 0.019 31.747 31.700 0.046 0.000 0.791 156 G N -0.494 108.370 108.800 0.107 0.000 2.516 156 G HA2 -0.224 3.727 3.960 -0.014 0.000 0.221 156 G HA3 -0.224 3.727 3.960 -0.014 0.000 0.221 156 G C 1.413 176.489 174.900 0.293 0.000 1.107 156 G CA 0.579 45.768 45.100 0.147 0.000 0.747 156 G HN 0.324 nan 8.290 nan 0.000 0.567 157 L N -0.803 120.579 121.223 0.265 0.000 2.554 157 L HA 0.358 4.690 4.340 -0.014 0.000 0.225 157 L C 2.456 179.473 176.870 0.246 0.000 1.104 157 L CA 0.756 55.784 54.840 0.313 0.000 0.866 157 L CB 0.176 42.377 42.059 0.236 0.000 1.047 157 L HN 0.136 nan 8.230 nan 0.000 0.468 158 Q N 0.448 120.364 119.800 0.192 0.000 2.096 158 Q HA -0.236 4.095 4.340 -0.014 0.000 0.204 158 Q C 2.075 178.171 176.000 0.160 0.000 0.982 158 Q CA 1.910 57.792 55.803 0.131 0.000 0.850 158 Q CB -0.085 28.708 28.738 0.091 0.000 0.901 158 Q HN 0.413 nan 8.270 nan 0.000 0.422 159 K N -0.928 119.623 120.400 0.253 0.000 2.113 159 K HA -0.148 4.164 4.320 -0.014 0.000 0.208 159 K C 1.922 178.709 176.600 0.311 0.000 1.047 159 K CA 1.508 57.975 56.287 0.300 0.000 0.928 159 K CB -0.145 32.620 32.500 0.442 0.000 0.716 159 K HN 0.119 nan 8.250 nan 0.000 0.446 160 V N 0.490 120.540 119.914 0.227 0.000 2.407 160 V HA -0.170 3.942 4.120 -0.014 0.000 0.245 160 V C 2.209 178.178 176.094 -0.208 0.000 1.041 160 V CA 1.115 63.379 62.300 -0.059 0.000 1.040 160 V CB -0.001 31.810 31.823 -0.021 0.000 0.671 160 V HN 0.068 nan 8.190 nan 0.000 0.455 161 V N 0.284 120.149 119.914 -0.081 0.000 2.261 161 V HA -0.273 3.838 4.120 -0.014 0.000 0.246 161 V C 2.296 178.311 176.094 -0.132 0.000 1.047 161 V CA 2.313 64.548 62.300 -0.108 0.000 1.015 161 V CB -0.652 31.165 31.823 -0.012 0.000 0.642 161 V HN 0.566 nan 8.190 nan 0.000 0.446 162 D N -0.598 119.767 120.400 -0.058 0.000 2.221 162 D HA -0.139 4.492 4.640 -0.014 0.000 0.204 162 D C 1.895 178.147 176.300 -0.079 0.000 0.982 162 D CA 1.302 55.276 54.000 -0.043 0.000 0.857 162 D CB -0.119 40.690 40.800 0.015 0.000 0.934 162 D HN 0.380 nan 8.370 nan 0.000 0.475 163 V N 0.390 120.227 119.914 -0.129 0.000 3.506 163 V HA 0.010 4.121 4.120 -0.014 0.000 0.263 163 V C 2.116 178.027 176.094 -0.305 0.000 1.203 163 V CA 0.282 62.469 62.300 -0.187 0.000 1.133 163 V CB -0.067 31.643 31.823 -0.189 0.000 0.802 163 V HN 0.130 nan 8.190 nan 0.000 0.459 164 L N -0.301 120.692 121.223 -0.383 0.000 2.127 164 L HA -0.177 4.154 4.340 -0.014 0.000 0.211 164 L C 2.295 178.996 176.870 -0.282 0.000 1.089 164 L CA 1.779 56.348 54.840 -0.451 0.000 0.757 164 L CB -0.725 40.997 42.059 -0.562 0.000 0.899 164 L HN 0.330 nan 8.230 nan 0.000 0.434 165 D N -0.201 120.077 120.400 -0.202 0.000 2.182 165 D HA -0.148 4.483 4.640 -0.014 0.000 0.201 165 D C 2.150 178.375 176.300 -0.124 0.000 0.986 165 D CA 1.359 55.277 54.000 -0.137 0.000 0.847 165 D CB 0.048 40.789 40.800 -0.098 0.000 0.942 165 D HN 0.212 nan 8.370 nan 0.000 0.467 166 S N -0.113 115.505 115.700 -0.137 0.000 2.603 166 S HA 0.070 4.531 4.470 -0.014 0.000 0.220 166 S C 1.535 176.060 174.600 -0.125 0.000 0.967 166 S CA -0.100 58.032 58.200 -0.113 0.000 0.920 166 S CB 0.127 63.266 63.200 -0.102 0.000 0.773 166 S HN 0.448 nan 8.310 nan 0.000 0.529 167 I N -2.318 118.156 120.570 -0.161 0.000 3.426 167 I HA 0.445 4.606 4.170 -0.014 0.000 0.329 167 I C 1.017 177.051 176.117 -0.137 0.000 1.553 167 I CA -0.462 60.745 61.300 -0.154 0.000 1.019 167 I CB 0.287 38.165 38.000 -0.204 0.000 1.376 167 I HN -0.141 nan 8.210 nan 0.000 0.525 168 K N 1.877 122.208 120.400 -0.116 0.000 2.044 168 K HA -0.119 4.193 4.320 -0.014 0.000 0.210 168 K C 0.952 177.516 176.600 -0.060 0.000 1.049 168 K CA 2.206 58.439 56.287 -0.091 0.000 0.927 168 K CB -0.063 32.395 32.500 -0.071 0.000 0.713 168 K HN 0.711 nan 8.250 nan 0.000 0.443 169 T N -1.618 112.909 114.554 -0.046 0.000 2.952 169 T HA 0.228 4.570 4.350 -0.014 0.000 0.286 169 T C -0.492 174.195 174.700 -0.022 0.000 1.024 169 T CA -1.058 61.029 62.100 -0.022 0.000 1.029 169 T CB 1.699 70.559 68.868 -0.013 0.000 1.094 169 T HN 0.091 nan 8.240 nan 0.000 0.515 170 K N 0.297 120.696 120.400 -0.002 0.000 2.453 170 K HA 0.329 4.641 4.320 -0.014 0.000 0.280 170 K C 1.344 177.934 176.600 -0.016 0.000 1.045 170 K CA 1.181 57.466 56.287 -0.004 0.000 1.059 170 K CB -0.733 31.777 32.500 0.017 0.000 0.901 170 K HN 1.093 nan 8.250 nan 0.000 0.475 171 G N 3.148 111.932 108.800 -0.027 0.000 2.213 171 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.226 171 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.226 171 G C -0.183 174.695 174.900 -0.036 0.000 0.992 171 G CA -0.302 44.781 45.100 -0.028 0.000 0.632 171 G HN 0.531 nan 8.290 nan 0.000 0.511 172 K N 1.269 121.642 120.400 -0.045 0.000 2.258 172 K HA 0.606 4.917 4.320 -0.014 0.000 0.264 172 K C 0.533 177.091 176.600 -0.069 0.000 1.007 172 K CA 0.714 56.967 56.287 -0.055 0.000 0.941 172 K CB 1.370 33.831 32.500 -0.066 0.000 0.966 172 K HN 0.938 nan 8.250 nan 0.000 0.480 173 S N -1.056 114.601 115.700 -0.071 0.000 2.570 173 S HA 0.811 5.272 4.470 -0.014 0.000 0.270 173 S C -1.427 173.126 174.600 -0.078 0.000 1.149 173 S CA -1.015 57.137 58.200 -0.081 0.000 0.837 173 S CB 2.053 65.213 63.200 -0.065 0.000 1.124 173 S HN 0.641 nan 8.310 nan 0.000 0.465 174 A N 1.121 123.889 122.820 -0.087 0.000 2.520 174 A HA 0.716 5.027 4.320 -0.014 0.000 0.298 174 A C -1.405 176.174 177.584 -0.009 0.000 1.051 174 A CA -0.783 51.221 52.037 -0.056 0.000 0.690 174 A CB 0.976 19.926 19.000 -0.082 0.000 1.281 174 A HN 0.764 nan 8.150 nan 0.000 0.402 175 D N 0.450 120.862 120.400 0.021 0.000 2.488 175 D HA 0.333 4.964 4.640 -0.014 0.000 0.238 175 D C -1.019 175.375 176.300 0.158 0.000 1.138 175 D CA 1.429 55.458 54.000 0.048 0.000 0.873 175 D CB 0.319 41.133 40.800 0.024 0.000 1.183 175 D HN 0.343 nan 8.370 nan 0.000 0.458 176 F N 1.905 121.797 119.950 -0.098 0.000 2.971 176 F HA 0.119 4.645 4.527 -0.001 0.000 0.373 176 F C -0.185 175.565 175.800 -0.083 0.000 1.288 176 F CA -0.513 57.424 58.000 -0.104 0.000 1.204 176 F CB 0.470 39.370 39.000 -0.168 0.000 1.852 176 F HN 0.172 nan 8.300 nan 0.000 0.624 177 T N -0.756 113.681 114.554 -0.195 0.000 2.912 177 T HA 0.358 4.699 4.350 -0.014 0.000 0.280 177 T C 0.321 174.896 174.700 -0.209 0.000 0.989 177 T CA -0.338 61.662 62.100 -0.168 0.000 0.995 177 T CB 1.165 69.986 68.868 -0.079 0.000 1.077 177 T HN 0.483 nan 8.240 nan 0.000 0.531 178 N N -0.817 117.812 118.700 -0.119 0.000 2.714 178 N HA -0.188 4.543 4.740 -0.014 0.000 0.252 178 N C -1.168 174.295 175.510 -0.079 0.000 1.014 178 N CA 0.556 53.561 53.050 -0.075 0.000 0.735 178 N CB -1.718 36.732 38.487 -0.061 0.000 0.924 178 N HN 0.635 nan 8.380 nan 0.000 0.540 179 F N 1.205 121.022 119.950 -0.223 0.000 2.385 179 F HA 0.367 4.891 4.527 -0.006 0.000 0.360 179 F C -0.109 175.736 175.800 0.075 0.000 1.122 179 F CA -1.261 56.638 58.000 -0.170 0.000 1.090 179 F CB 0.869 39.648 39.000 -0.369 0.000 1.150 179 F HN -0.014 nan 8.300 nan 0.000 0.472 180 D N 8.907 128.884 120.400 -0.705 0.000 2.373 180 D HA 0.290 4.922 4.640 -0.014 0.000 0.227 180 D C -1.783 174.162 176.300 -0.591 0.000 1.091 180 D CA -2.593 51.167 54.000 -0.400 0.000 0.840 180 D CB 1.838 42.499 40.800 -0.232 0.000 1.060 180 D HN 0.305 nan 8.370 nan 0.000 0.502 181 P HA -0.076 nan 4.420 nan 0.000 0.228 181 P C 1.020 178.338 177.300 0.029 0.000 1.151 181 P CA 0.400 63.492 63.100 -0.013 0.000 0.770 181 P CB 0.374 32.056 31.700 -0.030 0.000 0.786 182 R N -0.165 120.362 120.500 0.046 0.000 2.249 182 R HA -0.037 4.294 4.340 -0.014 0.000 0.230 182 R C 2.443 178.753 176.300 0.017 0.000 1.121 182 R CA 1.250 57.395 56.100 0.074 0.000 0.997 182 R CB -0.991 29.340 30.300 0.052 0.000 0.867 182 R HN 0.255 nan 8.270 nan 0.000 0.465 183 G N 0.143 108.922 108.800 -0.035 0.000 2.598 183 G HA2 -0.101 3.850 3.960 -0.014 0.000 0.215 183 G HA3 -0.101 3.850 3.960 -0.014 0.000 0.215 183 G C 1.093 176.026 174.900 0.055 0.000 1.131 183 G CA 0.198 45.293 45.100 -0.009 0.000 0.785 183 G HN 0.196 nan 8.290 nan 0.000 0.539 184 L N 0.095 121.357 121.223 0.065 0.000 2.808 184 L HA 0.418 4.749 4.340 -0.014 0.000 0.246 184 L C 0.170 177.070 176.870 0.049 0.000 1.153 184 L CA -0.233 54.655 54.840 0.080 0.000 0.956 184 L CB 0.203 42.304 42.059 0.069 0.000 1.270 184 L HN 0.015 nan 8.230 nan 0.000 0.528 185 L N 2.021 123.268 121.223 0.040 0.000 2.312 185 L HA 0.391 4.722 4.340 -0.014 0.000 0.281 185 L C -1.799 175.077 176.870 0.009 0.000 1.070 185 L CA -1.847 53.006 54.840 0.020 0.000 0.805 185 L CB 0.692 42.759 42.059 0.014 0.000 1.174 185 L HN -0.133 nan 8.230 nan 0.000 0.434 186 P HA 0.019 nan 4.420 nan 0.000 0.274 186 P C 0.236 177.524 177.300 -0.020 0.000 1.260 186 P CA -0.363 62.733 63.100 -0.008 0.000 0.793 186 P CB 0.903 32.593 31.700 -0.017 0.000 1.048 187 E N -0.298 119.888 120.200 -0.024 0.000 2.072 187 E HA -0.063 4.278 4.350 -0.014 0.000 0.190 187 E C 0.474 177.049 176.600 -0.043 0.000 0.982 187 E CA 0.553 56.935 56.400 -0.029 0.000 0.803 187 E CB 0.045 29.730 29.700 -0.026 0.000 0.755 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 S N -0.275 115.391 115.700 -0.058 0.000 2.585 188 S HA 0.291 4.752 4.470 -0.014 0.000 0.277 188 S C 0.364 174.921 174.600 -0.071 0.000 1.241 188 S CA -0.649 57.505 58.200 -0.077 0.000 1.041 188 S CB 1.051 64.178 63.200 -0.121 0.000 0.987 188 S HN 0.310 nan 8.310 nan 0.000 0.512 189 L N 2.649 123.840 121.223 -0.053 0.000 2.965 189 L HA 0.315 4.647 4.340 -0.014 0.000 0.254 189 L C -0.322 176.588 176.870 0.066 0.000 1.220 189 L CA -0.198 54.633 54.840 -0.014 0.000 1.023 189 L CB 0.137 42.181 42.059 -0.024 0.000 1.355 189 L HN 0.556 nan 8.230 nan 0.000 0.545 190 D N 1.080 121.451 120.400 -0.048 0.000 2.414 190 D HA 0.241 4.872 4.640 -0.014 0.000 0.242 190 D C -0.431 175.823 176.300 -0.077 0.000 1.129 190 D CA 0.665 54.592 54.000 -0.122 0.000 0.885 190 D CB 0.770 41.300 40.800 -0.450 0.000 1.198 190 D HN 0.107 nan 8.370 nan 0.000 0.437 191 Y N -1.039 119.221 120.300 -0.066 0.000 2.655 191 Y HA 0.655 5.197 4.550 -0.014 0.000 0.336 191 Y C -1.456 174.463 175.900 0.031 0.000 1.154 191 Y CA -1.459 56.613 58.100 -0.046 0.000 1.055 191 Y CB 1.041 39.510 38.460 0.015 0.000 1.295 191 Y HN 0.219 nan 8.280 nan 0.000 0.465 192 W N 0.797 122.349 121.300 0.421 0.000 2.666 192 W HA 0.632 5.283 4.660 -0.015 0.000 0.334 192 W C -0.829 175.928 176.519 0.397 0.000 1.051 192 W CA -0.758 56.766 57.345 0.298 0.000 1.224 192 W CB 2.334 31.957 29.460 0.272 0.000 1.405 192 W HN 0.696 nan 8.180 nan 0.000 0.513 193 T N 2.905 117.800 114.554 0.569 0.000 2.912 193 T HA 0.670 5.012 4.350 -0.014 0.000 0.299 193 T C -1.748 173.219 174.700 0.445 0.000 1.052 193 T CA -0.217 62.153 62.100 0.451 0.000 0.996 193 T CB 1.385 70.483 68.868 0.383 0.000 1.070 193 T HN 0.320 nan 8.240 nan 0.000 0.465 194 Y N 2.036 122.476 120.300 0.233 0.000 2.620 194 Y HA 0.687 5.228 4.550 -0.015 0.000 0.331 194 Y C -3.328 172.706 175.900 0.223 0.000 1.173 194 Y CA -2.335 55.881 58.100 0.194 0.000 1.076 194 Y CB 0.776 39.337 38.460 0.169 0.000 1.336 194 Y HN 0.394 nan 8.280 nan 0.000 0.459 195 P HA 0.515 nan 4.420 nan 0.000 0.292 195 P C -0.375 177.030 177.300 0.174 0.000 1.326 195 P CA 0.415 63.566 63.100 0.084 0.000 0.787 195 P CB 1.586 33.359 31.700 0.120 0.000 0.903 196 G N 1.839 110.713 108.800 0.124 0.000 3.107 196 G HA2 0.669 4.620 3.960 -0.014 0.000 0.233 196 G HA3 0.669 4.620 3.960 -0.014 0.000 0.233 196 G C -0.804 174.261 174.900 0.275 0.000 1.168 196 G CA -0.325 44.970 45.100 0.324 0.000 0.801 196 G HN 0.598 nan 8.290 nan 0.000 0.605 197 S N -1.628 114.300 115.700 0.380 0.000 2.851 197 S HA 0.736 5.198 4.470 -0.014 0.000 0.313 197 S C -0.518 174.284 174.600 0.338 0.000 1.163 197 S CA -0.750 57.602 58.200 0.254 0.000 0.850 197 S CB 0.766 64.067 63.200 0.168 0.000 1.245 197 S HN 0.572 nan 8.310 nan 0.000 0.558 198 L N 1.324 122.647 121.223 0.167 0.000 2.453 198 L HA 0.333 4.665 4.340 -0.014 0.000 0.261 198 L C 1.885 178.870 176.870 0.190 0.000 1.179 198 L CA -0.010 54.930 54.840 0.167 0.000 0.813 198 L CB 0.808 42.899 42.059 0.053 0.000 1.110 198 L HN 1.091 nan 8.230 nan 0.000 0.466 199 T N -3.824 110.870 114.554 0.233 0.000 3.100 199 T HA 0.038 4.379 4.350 -0.014 0.000 0.253 199 T C 0.604 175.418 174.700 0.191 0.000 1.118 199 T CA 0.356 62.589 62.100 0.222 0.000 1.058 199 T CB -0.226 68.772 68.868 0.217 0.000 0.953 199 T HN 0.740 nan 8.240 nan 0.000 0.515 200 T N -0.917 113.614 114.554 -0.039 0.000 2.907 200 T HA 0.644 4.986 4.350 -0.014 0.000 0.292 200 T C -3.381 170.795 174.700 -0.874 0.000 1.043 200 T CA -2.413 59.355 62.100 -0.555 0.000 1.003 200 T CB 1.822 70.456 68.868 -0.389 0.000 1.084 200 T HN -0.211 nan 8.240 nan 0.000 0.483 201 P HA 0.125 nan 4.420 nan 0.000 0.266 201 P C -1.668 175.002 177.300 -1.050 0.000 1.193 201 P CA -0.974 61.096 63.100 -1.716 0.000 0.770 201 P CB 0.077 30.044 31.700 -2.889 0.000 0.836 202 P HA 0.060 nan 4.420 nan 0.000 0.258 202 P C 0.072 177.141 177.300 -0.385 0.000 1.403 202 P CA 0.176 62.872 63.100 -0.673 0.000 0.826 202 P CB -0.271 31.293 31.700 -0.226 0.000 1.414 203 L N -2.103 118.898 121.223 -0.370 0.000 3.948 203 L HA -0.215 4.116 4.340 -0.014 0.000 0.453 203 L C 0.448 177.285 176.870 -0.056 0.000 1.137 203 L CA 0.188 54.931 54.840 -0.162 0.000 0.881 203 L CB -2.085 39.902 42.059 -0.121 0.000 1.797 203 L HN 0.145 nan 8.230 nan 0.000 0.957 204 L N 0.683 121.865 121.223 -0.068 0.000 2.499 204 L HA -0.007 4.324 4.340 -0.014 0.000 0.273 204 L C 1.294 178.160 176.870 -0.006 0.000 1.195 204 L CA 0.370 55.187 54.840 -0.039 0.000 0.882 204 L CB 0.112 42.126 42.059 -0.075 0.000 1.133 204 L HN 0.189 nan 8.230 nan 0.000 0.483 205 E N 2.887 123.091 120.200 0.008 0.000 2.148 205 E HA 0.033 4.374 4.350 -0.014 0.000 0.308 205 E C 0.400 177.003 176.600 0.005 0.000 1.278 205 E CA -0.218 56.202 56.400 0.034 0.000 1.368 205 E CB 0.008 29.735 29.700 0.045 0.000 1.229 205 E HN 0.754 nan 8.360 nan 0.000 0.494 206 C N -1.353 117.937 119.300 -0.017 0.000 3.385 206 C HA 0.397 4.849 4.460 -0.014 0.000 0.288 206 C C 0.491 175.454 174.990 -0.045 0.000 1.429 206 C CA -0.640 58.352 59.018 -0.044 0.000 1.778 206 C CB -0.883 26.798 27.740 -0.099 0.000 2.503 206 C HN 0.121 nan 8.230 nan 0.000 0.646 207 V N 1.704 121.581 119.914 -0.062 0.000 2.581 207 V HA 0.517 4.629 4.120 -0.014 0.000 0.303 207 V C 0.039 176.006 176.094 -0.211 0.000 1.041 207 V CA 0.257 62.441 62.300 -0.193 0.000 0.907 207 V CB 1.849 33.442 31.823 -0.384 0.000 0.994 207 V HN 0.407 nan 8.190 nan 0.000 0.442 208 T N 3.808 118.191 114.554 -0.285 0.000 2.801 208 T HA 0.325 4.667 4.350 -0.014 0.000 0.306 208 T C -0.644 173.840 174.700 -0.360 0.000 1.020 208 T CA -0.101 61.854 62.100 -0.242 0.000 0.948 208 T CB 0.076 68.827 68.868 -0.195 0.000 0.962 208 T HN 0.559 nan 8.240 nan 0.000 0.465 209 W N 3.676 124.747 121.300 -0.380 0.000 2.272 209 W HA 0.556 5.205 4.660 -0.018 0.000 0.318 209 W C -0.031 176.376 176.519 -0.186 0.000 1.255 209 W CA -0.772 56.353 57.345 -0.367 0.000 1.200 209 W CB 0.501 29.557 29.460 -0.674 0.000 1.170 209 W HN 0.467 nan 8.180 nan 0.000 0.549 210 I N 4.656 125.305 120.570 0.131 0.000 2.493 210 I HA 0.191 4.352 4.170 -0.014 0.000 0.279 210 I C -0.832 175.384 176.117 0.164 0.000 1.045 210 I CA -0.820 60.535 61.300 0.090 0.000 1.106 210 I CB 0.770 38.651 38.000 -0.199 0.000 1.216 210 I HN -0.077 nan 8.210 nan 0.000 0.459 211 V N 6.452 126.533 119.914 0.279 0.000 2.370 211 V HA 0.387 4.498 4.120 -0.014 0.000 0.279 211 V C 0.370 176.635 176.094 0.285 0.000 1.029 211 V CA -0.623 61.813 62.300 0.227 0.000 0.870 211 V CB 1.298 33.266 31.823 0.242 0.000 0.984 211 V HN 0.484 nan 8.190 nan 0.000 0.451 212 L N 4.257 125.542 121.223 0.104 0.000 2.380 212 L HA 0.315 4.647 4.340 -0.014 0.000 0.273 212 L C 1.632 178.550 176.870 0.081 0.000 1.138 212 L CA -0.165 54.703 54.840 0.046 0.000 0.832 212 L CB 0.582 42.633 42.059 -0.013 0.000 1.124 212 L HN 0.709 nan 8.230 nan 0.000 0.454 213 K N 2.374 122.663 120.400 -0.185 0.000 2.026 213 K HA -0.113 4.199 4.320 -0.014 0.000 0.208 213 K C 0.730 177.310 176.600 -0.032 0.000 1.048 213 K CA 1.097 57.189 56.287 -0.326 0.000 0.929 213 K CB 0.203 32.138 32.500 -0.942 0.000 0.713 213 K HN 0.618 nan 8.250 nan 0.000 0.439 214 E N 2.418 122.561 120.200 -0.096 0.000 2.129 214 E HA 0.117 4.459 4.350 -0.014 0.000 0.283 214 E C -2.360 174.248 176.600 0.014 0.000 1.080 214 E CA -2.492 53.884 56.400 -0.041 0.000 0.867 214 E CB 0.905 30.555 29.700 -0.082 0.000 1.056 214 E HN 0.170 nan 8.360 nan 0.000 0.404 215 P HA 0.170 nan 4.420 nan 0.000 0.278 215 P C -0.269 177.052 177.300 0.035 0.000 1.258 215 P CA -0.319 62.789 63.100 0.014 0.000 0.811 215 P CB 0.836 32.477 31.700 -0.099 0.000 1.063 216 I N -1.647 118.954 120.570 0.052 0.000 2.607 216 I HA 0.598 4.759 4.170 -0.014 0.000 0.305 216 I C -0.064 176.097 176.117 0.074 0.000 0.995 216 I CA -0.890 60.446 61.300 0.060 0.000 1.148 216 I CB 1.903 39.945 38.000 0.070 0.000 1.323 216 I HN 0.253 nan 8.210 nan 0.000 0.461 217 S N 4.554 120.291 115.700 0.061 0.000 2.525 217 S HA 0.829 5.291 4.470 -0.014 0.000 0.290 217 S C -0.283 174.342 174.600 0.041 0.000 1.152 217 S CA -0.558 57.676 58.200 0.056 0.000 1.072 217 S CB 1.623 64.851 63.200 0.047 0.000 1.027 217 S HN 0.987 nan 8.310 nan 0.000 0.500 218 V N -0.508 119.418 119.914 0.020 0.000 3.007 218 V HA 0.878 4.990 4.120 -0.014 0.000 0.311 218 V C 0.092 176.164 176.094 -0.036 0.000 1.120 218 V CA -0.809 61.480 62.300 -0.019 0.000 0.980 218 V CB 1.212 32.992 31.823 -0.071 0.000 1.033 218 V HN 1.156 nan 8.190 nan 0.000 0.429 219 S N 1.379 117.051 115.700 -0.048 0.000 2.645 219 S HA 0.326 4.788 4.470 -0.014 0.000 0.266 219 S C 1.268 175.824 174.600 -0.074 0.000 1.258 219 S CA 0.436 58.610 58.200 -0.044 0.000 0.990 219 S CB 1.309 64.490 63.200 -0.031 0.000 0.967 219 S HN 1.238 nan 8.310 nan 0.000 0.556 220 S N 0.816 116.483 115.700 -0.056 0.000 2.383 220 S HA -0.112 4.350 4.470 -0.014 0.000 0.227 220 S C 1.844 176.397 174.600 -0.078 0.000 1.026 220 S CA 1.317 59.481 58.200 -0.060 0.000 0.981 220 S CB -0.720 62.461 63.200 -0.032 0.000 0.818 220 S HN 0.820 nan 8.310 nan 0.000 0.472 221 E N 1.031 121.192 120.200 -0.065 0.000 2.274 221 E HA -0.115 4.226 4.350 -0.014 0.000 0.194 221 E C 1.870 178.414 176.600 -0.094 0.000 0.996 221 E CA 0.613 56.975 56.400 -0.064 0.000 0.840 221 E CB -0.532 29.143 29.700 -0.042 0.000 0.772 221 E HN 0.637 nan 8.360 nan 0.000 0.491 222 Q N 0.700 120.423 119.800 -0.127 0.000 1.969 222 Q HA -0.051 4.281 4.340 -0.014 0.000 0.198 222 Q C 2.447 178.231 176.000 -0.359 0.000 0.978 222 Q CA 1.558 57.251 55.803 -0.183 0.000 0.830 222 Q CB -0.200 28.433 28.738 -0.175 0.000 0.896 222 Q HN 0.260 nan 8.270 nan 0.000 0.431 223 V N 0.835 120.474 119.914 -0.458 0.000 2.594 223 V HA -0.200 3.911 4.120 -0.014 0.000 0.253 223 V C 1.930 177.818 176.094 -0.343 0.000 1.069 223 V CA 1.305 63.203 62.300 -0.670 0.000 1.082 223 V CB -0.384 31.177 31.823 -0.438 0.000 0.680 223 V HN 0.363 nan 8.190 nan 0.000 0.469 224 L N -0.377 120.739 121.223 -0.178 0.000 2.079 224 L HA -0.198 4.134 4.340 -0.014 0.000 0.210 224 L C 2.711 179.545 176.870 -0.060 0.000 1.081 224 L CA 2.135 56.927 54.840 -0.079 0.000 0.752 224 L CB -0.438 41.591 42.059 -0.051 0.000 0.896 224 L HN 0.334 nan 8.230 nan 0.000 0.433 225 K N -1.061 119.295 120.400 -0.074 0.000 2.211 225 K HA -0.129 4.182 4.320 -0.014 0.000 0.203 225 K C 1.908 178.475 176.600 -0.055 0.000 1.050 225 K CA 0.956 57.209 56.287 -0.057 0.000 0.945 225 K CB -0.028 32.435 32.500 -0.061 0.000 0.732 225 K HN 0.066 nan 8.250 nan 0.000 0.451 226 F N 1.272 120.954 119.950 -0.446 0.000 2.134 226 F HA -0.090 4.437 4.527 -0.001 0.000 0.299 226 F C 1.886 177.422 175.800 -0.440 0.000 1.097 226 F CA 1.180 58.702 58.000 -0.796 0.000 1.264 226 F CB -0.391 37.775 39.000 -1.390 0.000 1.001 226 F HN -0.100 nan 8.300 nan 0.000 0.479 227 R N 0.094 120.617 120.500 0.037 0.000 2.357 227 R HA -0.064 4.267 4.340 -0.014 0.000 0.202 227 R C 1.508 177.883 176.300 0.126 0.000 1.047 227 R CA 0.490 56.733 56.100 0.239 0.000 1.034 227 R CB -0.199 30.213 30.300 0.186 0.000 0.875 227 R HN 0.258 nan 8.270 nan 0.000 0.473 228 K N 0.012 120.434 120.400 0.037 0.000 2.374 228 K HA 0.079 4.390 4.320 -0.014 0.000 0.196 228 K C -0.019 176.570 176.600 -0.019 0.000 1.023 228 K CA -0.143 56.144 56.287 -0.001 0.000 1.103 228 K CB 0.337 32.818 32.500 -0.033 0.000 0.848 228 K HN -0.054 nan 8.250 nan 0.000 0.528 229 L N 1.317 122.538 121.223 -0.002 0.000 2.472 229 L HA 0.080 4.412 4.340 -0.014 0.000 0.260 229 L C -0.020 176.820 176.870 -0.050 0.000 1.209 229 L CA 0.505 55.331 54.840 -0.024 0.000 0.817 229 L CB 0.427 42.525 42.059 0.064 0.000 1.106 229 L HN 0.073 nan 8.230 nan 0.000 0.479 230 N N 0.643 119.306 118.700 -0.061 0.000 2.269 230 N HA 0.260 4.992 4.740 -0.014 0.000 0.304 230 N C -0.016 175.481 175.510 -0.022 0.000 1.072 230 N CA -0.622 52.401 53.050 -0.045 0.000 0.802 230 N CB 1.508 39.997 38.487 0.004 0.000 1.348 230 N HN 0.344 nan 8.380 nan 0.000 0.484 231 F N 0.562 120.535 119.950 0.038 0.000 2.234 231 F HA -0.023 4.474 4.527 -0.050 0.000 0.296 231 F C 1.668 177.467 175.800 -0.002 0.000 1.089 231 F CA 0.290 58.302 58.000 0.019 0.000 1.343 231 F CB -0.227 38.791 39.000 0.030 0.000 1.040 231 F HN 0.497 nan 8.300 nan 0.000 0.498 232 N N 0.839 119.652 118.700 0.189 0.000 2.399 232 N HA 0.145 4.877 4.740 -0.014 0.000 0.250 232 N C 0.446 175.988 175.510 0.054 0.000 1.272 232 N CA 0.302 53.412 53.050 0.099 0.000 0.928 232 N CB 0.665 39.199 38.487 0.079 0.000 1.158 232 N HN 0.106 nan 8.380 nan 0.000 0.463 233 G N -0.726 108.093 108.800 0.032 0.000 2.537 233 G HA2 0.112 4.063 3.960 -0.014 0.000 0.273 233 G HA3 0.112 4.063 3.960 -0.014 0.000 0.273 233 G C -0.411 174.495 174.900 0.010 0.000 1.189 233 G CA -0.574 44.534 45.100 0.013 0.000 0.881 233 G HN 0.765 nan 8.290 nan 0.000 0.535 234 E N -0.373 119.828 120.200 0.001 0.000 2.376 234 E HA 0.366 4.708 4.350 -0.014 0.000 0.266 234 E C 1.207 177.807 176.600 -0.000 0.000 1.009 234 E CA 0.729 57.128 56.400 -0.003 0.000 0.902 234 E CB 0.069 29.763 29.700 -0.009 0.000 0.972 234 E HN 1.045 nan 8.360 nan 0.000 0.439 235 G N 3.611 112.412 108.800 0.001 0.000 2.157 235 G HA2 -0.246 3.705 3.960 -0.014 0.000 0.239 235 G HA3 -0.246 3.705 3.960 -0.014 0.000 0.239 235 G C -0.138 174.765 174.900 0.005 0.000 0.982 235 G CA 0.310 45.411 45.100 0.002 0.000 0.650 235 G HN 0.587 nan 8.290 nan 0.000 0.527 236 E N 0.686 120.892 120.200 0.010 0.000 2.299 236 E HA 0.543 4.884 4.350 -0.014 0.000 0.260 236 E C -2.456 174.157 176.600 0.021 0.000 0.944 236 E CA -2.225 54.183 56.400 0.015 0.000 0.815 236 E CB 1.379 31.090 29.700 0.018 0.000 1.252 236 E HN 0.101 nan 8.360 nan 0.000 0.418 237 P HA -0.071 nan 4.420 nan 0.000 0.262 237 P C -0.783 176.542 177.300 0.043 0.000 1.182 237 P CA 0.410 63.528 63.100 0.030 0.000 0.761 237 P CB 0.390 32.107 31.700 0.029 0.000 0.795 238 E N 2.171 122.397 120.200 0.043 0.000 2.217 238 E HA 0.052 4.394 4.350 -0.014 0.000 0.279 238 E C -0.399 176.247 176.600 0.075 0.000 1.068 238 E CA -0.192 56.239 56.400 0.053 0.000 0.882 238 E CB 0.340 30.063 29.700 0.038 0.000 1.039 238 E HN 0.383 nan 8.360 nan 0.000 0.418 239 E N 5.773 126.039 120.200 0.109 0.000 2.186 239 E HA 0.191 4.533 4.350 -0.014 0.000 0.255 239 E C -0.794 175.909 176.600 0.172 0.000 0.881 239 E CA -0.608 55.896 56.400 0.173 0.000 0.752 239 E CB 0.763 30.612 29.700 0.247 0.000 1.176 239 E HN 0.561 nan 8.360 nan 0.000 0.421 240 L N 4.348 125.641 121.223 0.117 0.000 2.453 240 L HA 0.154 4.486 4.340 -0.014 0.000 0.272 240 L C 0.787 177.533 176.870 -0.206 0.000 1.182 240 L CA 0.313 55.159 54.840 0.009 0.000 0.858 240 L CB 0.493 42.586 42.059 0.057 0.000 1.120 240 L HN 0.581 nan 8.230 nan 0.000 0.474 241 M N 6.052 125.375 119.600 -0.463 0.000 2.201 241 M HA 0.393 4.864 4.480 -0.014 0.000 0.345 241 M C -0.895 175.140 176.300 -0.441 0.000 1.352 241 M CA -0.369 54.210 55.300 -1.203 0.000 1.218 241 M CB 0.054 32.117 32.600 -0.896 0.000 1.512 241 M HN 0.460 nan 8.290 nan 0.000 0.447 242 V N 1.284 120.982 119.914 -0.360 0.000 3.087 242 V HA 0.543 4.655 4.120 -0.014 0.000 0.306 242 V C -0.597 175.473 176.094 -0.041 0.000 1.187 242 V CA -0.985 61.266 62.300 -0.083 0.000 0.999 242 V CB 1.952 33.863 31.823 0.148 0.000 1.049 242 V HN 0.788 nan 8.190 nan 0.000 0.431 243 D N 2.241 122.643 120.400 0.003 0.000 2.699 243 D HA -0.146 4.485 4.640 -0.014 0.000 0.239 243 D C 0.192 176.227 176.300 -0.442 0.000 1.136 243 D CA 1.358 55.350 54.000 -0.014 0.000 0.668 243 D CB -0.888 39.914 40.800 0.004 0.000 1.060 243 D HN 1.070 nan 8.370 nan 0.000 0.429 244 N N 0.446 118.869 118.700 -0.461 0.000 2.994 244 N HA 0.097 4.828 4.740 -0.014 0.000 0.306 244 N C -0.081 175.178 175.510 -0.420 0.000 1.348 244 N CA -0.561 51.866 53.050 -1.038 0.000 1.109 244 N CB -0.404 37.679 38.487 -0.673 0.000 1.415 244 N HN 0.459 nan 8.380 nan 0.000 0.529 245 W N -0.658 120.545 121.300 -0.162 0.000 2.864 245 W HA 0.545 5.196 4.660 -0.014 0.000 0.343 245 W C -0.646 176.052 176.519 0.298 0.000 1.109 245 W CA -1.060 56.385 57.345 0.166 0.000 1.192 245 W CB 0.827 30.354 29.460 0.111 0.000 1.426 245 W HN -0.133 nan 8.180 nan 0.000 0.529 246 R N 2.666 123.471 120.500 0.509 0.000 2.368 246 R HA 0.434 4.766 4.340 -0.014 0.000 0.302 246 R C -2.299 174.194 176.300 0.321 0.000 1.002 246 R CA -1.531 54.732 56.100 0.272 0.000 0.929 246 R CB 1.280 31.719 30.300 0.231 0.000 1.073 246 R HN 0.076 nan 8.270 nan 0.000 0.464 247 P HA 0.032 nan 4.420 nan 0.000 0.269 247 P C -1.080 176.263 177.300 0.071 0.000 1.209 247 P CA -0.106 63.120 63.100 0.209 0.000 0.776 247 P CB 0.859 32.609 31.700 0.083 0.000 0.876 248 A N 3.077 125.921 122.820 0.040 0.000 2.531 248 A HA 0.129 4.440 4.320 -0.014 0.000 0.236 248 A C 0.267 177.822 177.584 -0.048 0.000 1.062 248 A CA 0.216 52.225 52.037 -0.046 0.000 0.760 248 A CB -0.306 18.656 19.000 -0.064 0.000 0.995 248 A HN 0.435 nan 8.150 nan 0.000 0.501 249 Q N 1.155 120.915 119.800 -0.068 0.000 2.248 249 Q HA 0.481 4.813 4.340 -0.014 0.000 0.263 249 Q C -2.492 173.474 176.000 -0.056 0.000 1.007 249 Q CA -2.120 53.654 55.803 -0.047 0.000 0.877 249 Q CB 0.614 29.339 28.738 -0.023 0.000 1.315 249 Q HN 0.545 nan 8.270 nan 0.000 0.454 250 P HA -0.032 nan 4.420 nan 0.000 0.264 250 P C 0.594 177.870 177.300 -0.040 0.000 1.193 250 P CA -0.122 62.954 63.100 -0.040 0.000 0.763 250 P CB 0.568 32.251 31.700 -0.028 0.000 0.810 251 L N 3.947 125.136 121.223 -0.056 0.000 2.027 251 L HA -0.082 4.249 4.340 -0.014 0.000 0.206 251 L C 0.751 177.611 176.870 -0.017 0.000 1.074 251 L CA 1.488 56.293 54.840 -0.058 0.000 0.745 251 L CB -1.033 40.975 42.059 -0.084 0.000 0.898 251 L HN 0.454 nan 8.230 nan 0.000 0.433 252 K N 1.352 121.744 120.400 -0.013 0.000 3.653 252 K HA -0.316 3.996 4.320 -0.014 0.000 0.275 252 K C 0.673 177.280 176.600 0.012 0.000 0.962 252 K CA 0.656 56.944 56.287 0.001 0.000 0.773 252 K CB -2.015 30.492 32.500 0.011 0.000 1.463 252 K HN 0.896 nan 8.250 nan 0.000 0.450 253 N N -2.515 116.190 118.700 0.008 0.000 2.430 253 N HA -0.286 4.446 4.740 -0.014 0.000 0.206 253 N C -0.130 175.395 175.510 0.026 0.000 1.257 253 N CA 1.163 54.223 53.050 0.016 0.000 2.683 253 N CB -0.963 37.536 38.487 0.021 0.000 0.842 253 N HN 0.417 nan 8.380 nan 0.000 0.455 254 R N 1.991 122.515 120.500 0.040 0.000 2.767 254 R HA 0.015 4.347 4.340 -0.014 0.000 0.264 254 R C 0.163 176.491 176.300 0.047 0.000 0.987 254 R CA 1.054 57.194 56.100 0.067 0.000 1.114 254 R CB 0.071 30.435 30.300 0.108 0.000 0.976 254 R HN 0.469 nan 8.270 nan 0.000 0.437 255 Q N 1.278 121.119 119.800 0.069 0.000 2.372 255 Q HA 0.388 4.720 4.340 -0.014 0.000 0.273 255 Q C -1.241 174.815 176.000 0.093 0.000 1.078 255 Q CA -0.687 55.150 55.803 0.056 0.000 0.806 255 Q CB 1.686 30.454 28.738 0.050 0.000 1.332 255 Q HN 0.479 nan 8.270 nan 0.000 0.435 256 I N 3.446 124.055 120.570 0.064 0.000 2.321 256 I HA 0.345 4.506 4.170 -0.014 0.000 0.291 256 I C -0.374 175.815 176.117 0.119 0.000 0.998 256 I CA -0.476 60.891 61.300 0.111 0.000 1.227 256 I CB 1.184 39.189 38.000 0.008 0.000 1.368 256 I HN 0.331 nan 8.210 nan 0.000 0.466 257 K N 5.060 125.556 120.400 0.159 0.000 2.156 257 K HA 0.839 5.150 4.320 -0.014 0.000 0.254 257 K C -0.662 175.993 176.600 0.091 0.000 0.950 257 K CA -0.720 55.615 56.287 0.080 0.000 0.849 257 K CB 2.259 34.779 32.500 0.033 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.537 123.315 122.820 -0.070 0.000 2.355 258 A HA 0.347 4.659 4.320 -0.014 0.000 0.324 258 A C 0.410 177.756 177.584 -0.397 0.000 1.117 258 A CA -0.710 51.155 52.037 -0.286 0.000 0.785 258 A CB 1.170 19.814 19.000 -0.595 0.000 1.254 258 A HN 0.752 nan 8.150 nan 0.000 0.453 259 S N 0.253 115.653 115.700 -0.499 0.000 2.575 259 S HA 0.395 4.856 4.470 -0.014 0.000 0.215 259 S C 0.137 174.771 174.600 0.057 0.000 0.966 259 S CA 0.096 58.038 58.200 -0.431 0.000 0.911 259 S CB -0.851 61.775 63.200 -0.957 0.000 0.780 259 S HN 1.076 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.948 119.950 -0.003 0.000 2.286 260 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 260 F CA 0.000 58.013 58.000 0.021 0.000 1.383 260 F CB 0.000 38.916 39.000 -0.140 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574