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 1cva_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLVTPPLL 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 0.000 176.451 176.519 -0.113 0.000 1.175 5 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 5 W CB 0.000 29.303 29.460 -0.262 0.000 1.126 6 G N 0.687 109.589 108.800 0.170 0.000 2.510 6 G HA2 0.495 4.446 3.960 -0.015 0.000 0.277 6 G HA3 0.495 4.446 3.960 -0.015 0.000 0.277 6 G C -2.118 172.708 174.900 -0.123 0.000 1.223 6 G CA -0.408 44.553 45.100 -0.233 0.000 0.887 6 G HN 0.506 nan 8.290 nan 0.000 0.485 7 Y N 0.716 120.945 120.300 -0.119 0.000 2.707 7 Y HA 0.473 5.007 4.550 -0.027 0.000 0.249 7 Y C 1.516 177.319 175.900 -0.161 0.000 1.166 7 Y CA -0.246 57.795 58.100 -0.099 0.000 1.184 7 Y CB 0.912 39.321 38.460 -0.085 0.000 1.240 7 Y HN 0.688 nan 8.280 nan 0.000 0.547 8 G N 0.184 108.946 108.800 -0.062 0.000 2.563 8 G HA2 0.127 4.078 3.960 -0.015 0.000 0.283 8 G HA3 0.127 4.078 3.960 -0.015 0.000 0.283 8 G C 0.851 175.714 174.900 -0.061 0.000 1.309 8 G CA -0.283 44.788 45.100 -0.049 0.000 1.022 8 G HN 0.099 nan 8.290 nan 0.000 0.501 9 K N -1.214 119.136 120.400 -0.083 0.000 2.155 9 K HA -0.014 4.297 4.320 -0.015 0.000 0.203 9 K C 1.868 178.248 176.600 -0.368 0.000 1.052 9 K CA 1.478 57.634 56.287 -0.219 0.000 0.948 9 K CB -0.242 32.083 32.500 -0.293 0.000 0.728 9 K HN 0.620 nan 8.250 nan 0.000 0.448 10 H N -1.278 117.743 119.070 -0.082 0.000 2.622 10 H HA 0.185 4.731 4.556 -0.017 0.000 0.269 10 H C 0.136 175.146 175.328 -0.531 0.000 0.977 10 H CA 0.612 56.505 56.048 -0.258 0.000 1.179 10 H CB 0.366 30.034 29.762 -0.157 0.000 1.458 10 H HN 0.324 nan 8.280 nan 0.000 0.531 11 N N -0.554 118.029 118.700 -0.194 0.000 2.184 11 N HA 0.093 4.824 4.740 -0.015 0.000 0.234 11 N C 0.753 176.332 175.510 0.114 0.000 1.282 11 N CA 0.188 53.192 53.050 -0.077 0.000 0.877 11 N CB -0.075 38.407 38.487 -0.009 0.000 1.184 11 N HN 0.131 nan 8.380 nan 0.000 0.510 12 G N 1.463 110.279 108.800 0.027 0.000 2.712 12 G HA2 0.229 4.180 3.960 -0.015 0.000 0.258 12 G HA3 0.229 4.180 3.960 -0.015 0.000 0.258 12 G C -1.428 173.159 174.900 -0.522 0.000 1.241 12 G CA -0.843 44.181 45.100 -0.125 0.000 0.923 12 G HN -0.037 nan 8.290 nan 0.000 0.548 13 P HA -0.137 nan 4.420 nan 0.000 0.217 13 P C 1.753 178.604 177.300 -0.748 0.000 1.148 13 P CA 1.529 63.651 63.100 -1.630 0.000 0.828 13 P CB 0.139 31.156 31.700 -1.137 0.000 0.783 14 E N -1.346 118.622 120.200 -0.387 0.000 2.472 14 E HA -0.203 4.138 4.350 -0.015 0.000 0.200 14 E C 1.179 177.699 176.600 -0.134 0.000 1.046 14 E CA 1.314 57.578 56.400 -0.227 0.000 0.871 14 E CB -1.039 28.518 29.700 -0.239 0.000 0.806 14 E HN 0.469 nan 8.360 nan 0.000 0.533 15 H N -1.575 117.466 119.070 -0.048 0.000 2.885 15 H HA 0.068 4.616 4.556 -0.013 0.000 0.260 15 H C 1.063 176.474 175.328 0.138 0.000 0.985 15 H CA 0.047 56.128 56.048 0.054 0.000 1.210 15 H CB 0.065 29.864 29.762 0.061 0.000 1.466 15 H HN 0.169 nan 8.280 nan 0.000 0.493 16 W N 2.032 123.429 121.300 0.162 0.000 2.325 16 W HA -0.185 4.466 4.660 -0.014 0.000 0.299 16 W C 2.363 178.959 176.519 0.128 0.000 1.215 16 W CA 1.489 58.919 57.345 0.143 0.000 1.244 16 W CB -1.411 28.068 29.460 0.032 0.000 1.140 16 W HN 0.586 nan 8.180 nan 0.000 0.523 17 H N -0.466 118.774 119.070 0.284 0.000 2.460 17 H HA -0.081 4.466 4.556 -0.014 0.000 0.297 17 H C 1.788 177.181 175.328 0.109 0.000 1.103 17 H CA 1.947 58.095 56.048 0.167 0.000 1.292 17 H CB -0.761 29.052 29.762 0.085 0.000 1.376 17 H HN 0.062 nan 8.280 nan 0.000 0.531 18 K N 0.042 120.134 120.400 -0.514 0.000 2.148 18 K HA -0.089 4.222 4.320 -0.015 0.000 0.204 18 K C 1.106 177.581 176.600 -0.208 0.000 1.050 18 K CA 1.426 57.504 56.287 -0.348 0.000 0.942 18 K CB 0.226 32.544 32.500 -0.302 0.000 0.724 18 K HN 0.502 nan 8.250 nan 0.000 0.446 19 D N -0.828 119.427 120.400 -0.240 0.000 2.380 19 D HA 0.049 4.680 4.640 -0.015 0.000 0.212 19 D C -0.303 175.478 176.300 -0.866 0.000 1.021 19 D CA 0.610 54.261 54.000 -0.582 0.000 0.884 19 D CB 0.562 40.893 40.800 -0.783 0.000 1.001 19 D HN 0.046 nan 8.370 nan 0.000 0.506 20 F N 0.651 120.578 119.950 -0.038 0.000 2.686 20 F HA 0.307 4.823 4.527 -0.017 0.000 0.365 20 F C -1.909 173.906 175.800 0.025 0.000 1.196 20 F CA -2.025 55.953 58.000 -0.038 0.000 1.198 20 F CB 1.684 40.614 39.000 -0.116 0.000 1.454 20 F HN -0.252 nan 8.300 nan 0.000 0.539 21 P HA -0.219 nan 4.420 nan 0.000 0.218 21 P C 1.995 179.373 177.300 0.129 0.000 1.146 21 P CA 1.313 64.485 63.100 0.120 0.000 0.813 21 P CB 0.446 32.185 31.700 0.064 0.000 0.778 22 I N -1.118 119.528 120.570 0.126 0.000 2.850 22 I HA -0.215 3.946 4.170 -0.015 0.000 0.266 22 I C 1.873 178.056 176.117 0.110 0.000 1.257 22 I CA 0.646 62.005 61.300 0.099 0.000 1.465 22 I CB -0.245 37.804 38.000 0.081 0.000 1.091 22 I HN -0.117 nan 8.210 nan 0.000 0.467 23 A N 1.323 124.236 122.820 0.155 0.000 1.986 23 A HA -0.208 4.103 4.320 -0.015 0.000 0.220 23 A C 1.794 179.448 177.584 0.116 0.000 1.171 23 A CA 1.770 53.910 52.037 0.172 0.000 0.640 23 A CB -0.337 18.823 19.000 0.268 0.000 0.811 23 A HN 0.584 nan 8.150 nan 0.000 0.451 24 K N -0.091 120.366 120.400 0.096 0.000 2.832 24 K HA 0.332 4.643 4.320 -0.015 0.000 0.211 24 K C 0.550 177.177 176.600 0.045 0.000 1.112 24 K CA 0.221 56.536 56.287 0.046 0.000 1.108 24 K CB 0.055 32.558 32.500 0.006 0.000 0.899 24 K HN 0.210 nan 8.250 nan 0.000 0.464 25 G N 1.124 109.960 108.800 0.060 0.000 2.563 25 G HA2 0.046 3.997 3.960 -0.015 0.000 0.283 25 G HA3 0.046 3.997 3.960 -0.015 0.000 0.283 25 G C 0.487 175.419 174.900 0.054 0.000 1.309 25 G CA -0.386 44.747 45.100 0.055 0.000 1.022 25 G HN 0.089 nan 8.290 nan 0.000 0.501 26 E N -0.460 119.772 120.200 0.055 0.000 2.285 26 E HA -0.050 4.291 4.350 -0.015 0.000 0.194 26 E C 1.481 178.130 176.600 0.082 0.000 0.997 26 E CA 0.556 56.991 56.400 0.058 0.000 0.845 26 E CB 0.137 29.867 29.700 0.051 0.000 0.782 26 E HN 0.651 nan 8.360 nan 0.000 0.491 27 R N 0.642 121.202 120.500 0.100 0.000 2.782 27 R HA 0.266 4.597 4.340 -0.015 0.000 0.293 27 R C -0.167 176.240 176.300 0.178 0.000 1.333 27 R CA -0.413 55.775 56.100 0.148 0.000 1.479 27 R CB 0.371 30.758 30.300 0.145 0.000 1.306 27 R HN -0.231 nan 8.270 nan 0.000 0.654 28 Q N 0.974 120.866 119.800 0.154 0.000 2.299 28 Q HA 0.353 4.684 4.340 -0.015 0.000 0.246 28 Q C -0.472 175.638 176.000 0.183 0.000 0.935 28 Q CA -0.003 55.890 55.803 0.151 0.000 0.887 28 Q CB 2.059 30.859 28.738 0.103 0.000 1.223 28 Q HN 0.373 nan 8.270 nan 0.000 0.439 29 S N 2.536 118.344 115.700 0.180 0.000 2.566 29 S HA 0.657 5.119 4.470 -0.015 0.000 0.298 29 S C -2.342 172.256 174.600 -0.004 0.000 1.083 29 S CA -1.120 57.143 58.200 0.106 0.000 0.978 29 S CB 2.117 65.455 63.200 0.231 0.000 1.073 29 S HN 0.455 nan 8.310 nan 0.000 0.491 30 P HA 0.569 nan 4.420 nan 0.000 0.282 30 P C -0.991 176.098 177.300 -0.352 0.000 1.287 30 P CA -0.472 62.274 63.100 -0.590 0.000 0.792 30 P CB 0.804 31.997 31.700 -0.845 0.000 1.163 31 V N -4.177 115.498 119.914 -0.400 0.000 3.181 31 V HA 0.553 4.664 4.120 -0.015 0.000 0.308 31 V C -1.024 174.989 176.094 -0.135 0.000 1.214 31 V CA -1.085 61.081 62.300 -0.222 0.000 1.053 31 V CB 1.459 33.088 31.823 -0.323 0.000 1.069 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.797 121.114 120.400 -0.138 0.000 2.277 32 D HA 0.453 5.085 4.640 -0.015 0.000 0.249 32 D C -0.374 175.819 176.300 -0.178 0.000 1.134 32 D CA -0.095 53.832 54.000 -0.122 0.000 0.863 32 D CB 0.862 41.598 40.800 -0.106 0.000 1.143 32 D HN 0.642 nan 8.370 nan 0.000 0.458 33 I N 3.642 124.080 120.570 -0.220 0.000 2.281 33 I HA 0.097 4.258 4.170 -0.015 0.000 0.293 33 I C 0.136 176.039 176.117 -0.357 0.000 1.085 33 I CA -0.510 60.556 61.300 -0.390 0.000 1.257 33 I CB 0.786 38.381 38.000 -0.676 0.000 1.430 33 I HN 0.368 nan 8.210 nan 0.000 0.489 34 D N 5.303 125.553 120.400 -0.249 0.000 2.359 34 D HA -0.012 4.619 4.640 -0.015 0.000 0.250 34 D C 1.490 177.686 176.300 -0.173 0.000 1.264 34 D CA -0.087 53.824 54.000 -0.149 0.000 0.911 34 D CB 1.102 41.860 40.800 -0.070 0.000 1.056 34 D HN 0.648 nan 8.370 nan 0.000 0.499 35 T N 1.132 115.555 114.554 -0.218 0.000 3.007 35 T HA -0.153 4.188 4.350 -0.015 0.000 0.270 35 T C 1.288 175.851 174.700 -0.228 0.000 1.107 35 T CA 1.140 63.121 62.100 -0.199 0.000 1.118 35 T CB -0.344 68.432 68.868 -0.152 0.000 0.889 35 T HN 0.485 nan 8.240 nan 0.000 0.506 36 H N -0.129 118.951 119.070 0.017 0.000 2.525 36 H HA 0.240 4.787 4.556 -0.015 0.000 0.275 36 H C 2.228 177.562 175.328 0.009 0.000 0.984 36 H CA 1.227 57.287 56.048 0.020 0.000 1.264 36 H CB 0.251 30.018 29.762 0.009 0.000 1.432 36 H HN 0.324 nan 8.280 nan 0.000 0.549 37 T N -0.053 114.549 114.554 0.080 0.000 3.044 37 T HA 0.242 4.584 4.350 -0.015 0.000 0.255 37 T C 1.089 175.801 174.700 0.020 0.000 1.073 37 T CA 0.366 62.489 62.100 0.039 0.000 1.125 37 T CB -0.097 68.780 68.868 0.015 0.000 0.908 37 T HN 0.367 nan 8.240 nan 0.000 0.480 38 A N 2.284 125.108 122.820 0.006 0.000 2.540 38 A HA 0.265 4.576 4.320 -0.015 0.000 0.239 38 A C 0.496 178.108 177.584 0.047 0.000 1.061 38 A CA 0.185 52.242 52.037 0.033 0.000 0.758 38 A CB 0.149 19.198 19.000 0.080 0.000 0.991 38 A HN 0.020 nan 8.150 nan 0.000 0.502 39 K N 2.370 122.797 120.400 0.045 0.000 2.253 39 K HA 0.145 4.456 4.320 -0.015 0.000 0.277 39 K C -1.079 175.526 176.600 0.008 0.000 1.053 39 K CA -0.365 55.942 56.287 0.033 0.000 0.892 39 K CB 0.590 33.103 32.500 0.021 0.000 1.102 39 K HN 0.656 nan 8.250 nan 0.000 0.469 40 Y N 3.610 123.857 120.300 -0.088 0.000 2.713 40 Y HA -0.039 4.502 4.550 -0.015 0.000 0.341 40 Y C -0.225 175.626 175.900 -0.082 0.000 1.167 40 Y CA -0.110 57.910 58.100 -0.134 0.000 1.503 40 Y CB 0.156 38.541 38.460 -0.124 0.000 1.199 40 Y HN 0.428 nan 8.280 nan 0.000 0.525 41 D N 9.412 129.366 120.400 -0.742 0.000 2.427 41 D HA 0.259 4.890 4.640 -0.015 0.000 0.226 41 D C -1.966 173.845 176.300 -0.814 0.000 1.076 41 D CA -2.554 51.108 54.000 -0.564 0.000 0.849 41 D CB 1.680 42.324 40.800 -0.260 0.000 1.052 41 D HN 0.344 nan 8.370 nan 0.000 0.515 42 P HA -0.084 nan 4.420 nan 0.000 0.229 42 P C 0.863 178.054 177.300 -0.182 0.000 1.160 42 P CA 0.528 63.398 63.100 -0.383 0.000 0.777 42 P CB 0.183 31.830 31.700 -0.088 0.000 0.814 43 S N -1.639 113.962 115.700 -0.164 0.000 2.593 43 S HA 0.085 4.546 4.470 -0.015 0.000 0.217 43 S C 0.733 175.293 174.600 -0.067 0.000 0.966 43 S CA -0.333 57.817 58.200 -0.082 0.000 0.914 43 S CB -0.865 62.301 63.200 -0.057 0.000 0.776 43 S HN -0.090 nan 8.310 nan 0.000 0.523 44 L N 2.865 124.026 121.223 -0.104 0.000 2.361 44 L HA 0.425 4.756 4.340 -0.015 0.000 0.278 44 L C 0.168 177.039 176.870 0.002 0.000 1.113 44 L CA 0.319 55.133 54.840 -0.044 0.000 0.849 44 L CB 0.623 42.630 42.059 -0.088 0.000 1.155 44 L HN 0.170 nan 8.230 nan 0.000 0.452 45 K N 5.076 125.506 120.400 0.050 0.000 2.087 45 K HA 0.471 4.782 4.320 -0.015 0.000 0.255 45 K C -2.255 174.411 176.600 0.110 0.000 0.988 45 K CA -1.590 54.726 56.287 0.049 0.000 0.915 45 K CB 0.337 32.851 32.500 0.022 0.000 1.043 45 K HN 0.346 nan 8.250 nan 0.000 0.457 46 P HA 0.015 nan 4.420 nan 0.000 0.269 46 P C -0.601 176.726 177.300 0.045 0.000 1.209 46 P CA -0.090 63.065 63.100 0.091 0.000 0.776 46 P CB 0.450 32.171 31.700 0.035 0.000 0.876 47 L N 1.535 122.781 121.223 0.037 0.000 2.439 47 L HA 0.207 4.538 4.340 -0.015 0.000 0.269 47 L C 0.830 177.626 176.870 -0.123 0.000 1.179 47 L CA 0.386 55.155 54.840 -0.118 0.000 0.828 47 L CB 0.570 42.509 42.059 -0.199 0.000 1.106 47 L HN 0.371 nan 8.230 nan 0.000 0.467 48 S N 2.485 118.084 115.700 -0.169 0.000 2.653 48 S HA 0.424 4.885 4.470 -0.015 0.000 0.272 48 S C -0.758 173.699 174.600 -0.238 0.000 1.221 48 S CA -0.604 57.496 58.200 -0.165 0.000 1.149 48 S CB 0.672 63.800 63.200 -0.120 0.000 1.029 48 S HN 0.265 nan 8.310 nan 0.000 0.481 49 V N 4.856 124.589 119.914 -0.301 0.000 2.318 49 V HA 0.447 4.558 4.120 -0.015 0.000 0.271 49 V C -0.091 175.721 176.094 -0.470 0.000 1.030 49 V CA -0.461 61.535 62.300 -0.507 0.000 0.844 49 V CB 1.242 32.703 31.823 -0.604 0.000 1.015 49 V HN 0.824 nan 8.190 nan 0.000 0.460 50 S N 5.384 120.845 115.700 -0.399 0.000 2.577 50 S HA 0.506 4.967 4.470 -0.015 0.000 0.294 50 S C -0.450 174.146 174.600 -0.006 0.000 1.161 50 S CA -0.375 57.717 58.200 -0.180 0.000 1.143 50 S CB 0.301 63.452 63.200 -0.083 0.000 0.991 50 S HN 0.648 nan 8.310 nan 0.000 0.475 51 Y N 1.493 121.768 120.300 -0.041 0.000 2.682 51 Y HA 0.147 4.690 4.550 -0.012 0.000 0.251 51 Y C 1.661 177.551 175.900 -0.017 0.000 1.172 51 Y CA -1.616 56.461 58.100 -0.040 0.000 1.186 51 Y CB -0.215 38.212 38.460 -0.055 0.000 1.216 51 Y HN 0.603 nan 8.280 nan 0.000 0.540 52 D N -0.430 120.040 120.400 0.117 0.000 2.219 52 D HA -0.200 4.431 4.640 -0.015 0.000 0.205 52 D C 1.169 177.511 176.300 0.070 0.000 0.970 52 D CA 1.044 55.086 54.000 0.069 0.000 0.851 52 D CB 0.217 41.036 40.800 0.031 0.000 0.943 52 D HN 0.237 nan 8.370 nan 0.000 0.488 53 Q N 0.391 120.239 119.800 0.080 0.000 2.220 53 Q HA 0.362 4.693 4.340 -0.015 0.000 0.205 53 Q C -0.232 175.827 176.000 0.100 0.000 0.865 53 Q CA -0.259 55.588 55.803 0.074 0.000 0.960 53 Q CB 0.529 29.301 28.738 0.057 0.000 1.097 53 Q HN 0.355 nan 8.270 nan 0.000 0.493 54 A N 0.079 122.975 122.820 0.126 0.000 2.540 54 A HA 0.313 4.624 4.320 -0.015 0.000 0.239 54 A C -0.174 177.564 177.584 0.257 0.000 1.061 54 A CA 0.373 52.522 52.037 0.186 0.000 0.758 54 A CB 0.250 19.344 19.000 0.158 0.000 0.991 54 A HN 0.226 nan 8.150 nan 0.000 0.502 55 T N 2.435 117.193 114.554 0.339 0.000 2.912 55 T HA 0.452 4.793 4.350 -0.015 0.000 0.326 55 T C 0.121 174.904 174.700 0.140 0.000 1.080 55 T CA -0.112 62.110 62.100 0.204 0.000 1.000 55 T CB 0.625 69.570 68.868 0.129 0.000 1.008 55 T HN 0.927 nan 8.240 nan 0.000 0.473 56 S N 3.655 119.297 115.700 -0.097 0.000 2.562 56 S HA 0.555 5.016 4.470 -0.015 0.000 0.275 56 S C 0.807 175.272 174.600 -0.224 0.000 1.281 56 S CA -0.862 57.029 58.200 -0.515 0.000 1.045 56 S CB 0.851 63.715 63.200 -0.559 0.000 0.962 56 S HN 0.572 nan 8.310 nan 0.000 0.503 57 L N 1.363 122.463 121.223 -0.205 0.000 2.453 57 L HA 0.399 4.730 4.340 -0.015 0.000 0.190 57 L C 0.923 177.771 176.870 -0.035 0.000 1.093 57 L CA -0.038 54.751 54.840 -0.086 0.000 0.834 57 L CB -0.118 41.907 42.059 -0.056 0.000 1.090 57 L HN 0.834 nan 8.230 nan 0.000 0.489 58 R N -0.720 119.755 120.500 -0.043 0.000 2.762 58 R HA 0.639 4.970 4.340 -0.015 0.000 0.271 58 R C -1.376 174.876 176.300 -0.080 0.000 1.038 58 R CA -0.676 55.424 56.100 0.000 0.000 0.906 58 R CB 1.655 31.937 30.300 -0.030 0.000 1.259 58 R HN -0.030 nan 8.270 nan 0.000 0.457 59 I N 1.670 122.158 120.570 -0.137 0.000 2.569 59 I HA 0.598 4.759 4.170 -0.015 0.000 0.290 59 I C -1.616 174.396 176.117 -0.176 0.000 1.088 59 I CA -1.251 59.887 61.300 -0.269 0.000 1.047 59 I CB 1.826 39.459 38.000 -0.611 0.000 1.237 59 I HN 0.761 nan 8.210 nan 0.000 0.421 60 L N 5.167 126.312 121.223 -0.131 0.000 2.424 60 L HA 0.676 5.007 4.340 -0.015 0.000 0.258 60 L C -1.837 174.997 176.870 -0.059 0.000 0.995 60 L CA -0.791 53.992 54.840 -0.095 0.000 0.821 60 L CB 2.127 44.136 42.059 -0.084 0.000 1.383 60 L HN 0.532 nan 8.230 nan 0.000 0.410 61 N N 1.616 120.279 118.700 -0.062 0.000 2.469 61 N HA 0.232 4.963 4.740 -0.015 0.000 0.253 61 N C -0.366 175.094 175.510 -0.083 0.000 0.970 61 N CA -0.471 52.553 53.050 -0.045 0.000 0.940 61 N CB 1.135 39.599 38.487 -0.037 0.000 1.128 61 N HN 0.875 nan 8.380 nan 0.000 0.503 62 N N 2.991 121.594 118.700 -0.161 0.000 2.336 62 N HA 0.156 4.888 4.740 -0.015 0.000 0.189 62 N C 1.035 176.428 175.510 -0.195 0.000 1.113 62 N CA 0.453 53.377 53.050 -0.210 0.000 0.858 62 N CB 0.100 38.388 38.487 -0.332 0.000 0.970 62 N HN 0.664 nan 8.380 nan 0.000 0.471 63 G N 0.316 109.052 108.800 -0.108 0.000 2.175 63 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.244 63 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.244 63 G C 0.570 175.602 174.900 0.221 0.000 0.982 63 G CA 0.537 45.666 45.100 0.049 0.000 0.641 63 G HN 0.743 nan 8.290 nan 0.000 0.527 64 H N -1.513 117.650 119.070 0.154 0.000 3.535 64 H HA 0.710 5.268 4.556 0.004 0.000 0.260 64 H C 0.697 176.124 175.328 0.165 0.000 1.173 64 H CA 0.831 57.049 56.048 0.283 0.000 1.168 64 H CB 0.268 30.153 29.762 0.205 0.000 1.568 64 H HN 1.504 nan 8.280 nan 0.000 0.602 65 A N 1.127 123.902 122.820 -0.074 0.000 2.428 65 A HA 0.454 4.765 4.320 -0.015 0.000 0.304 65 A C -2.064 175.529 177.584 0.015 0.000 1.085 65 A CA -0.583 51.437 52.037 -0.028 0.000 0.605 65 A CB 0.205 19.124 19.000 -0.135 0.000 1.393 65 A HN 0.248 nan 8.150 nan 0.000 0.541 66 F N 0.397 120.359 119.950 0.020 0.000 2.507 66 F HA 0.763 5.269 4.527 -0.035 0.000 0.325 66 F C -0.578 175.185 175.800 -0.061 0.000 1.116 66 F CA -0.823 57.122 58.000 -0.092 0.000 0.930 66 F CB 1.329 40.228 39.000 -0.169 0.000 1.146 66 F HN 0.489 nan 8.300 nan 0.000 0.447 67 N N 2.738 121.405 118.700 -0.055 0.000 2.372 67 N HA 0.526 5.257 4.740 -0.015 0.000 0.291 67 N C -1.563 173.813 175.510 -0.223 0.000 1.024 67 N CA -1.034 51.935 53.050 -0.135 0.000 0.873 67 N CB 2.760 41.187 38.487 -0.099 0.000 1.206 67 N HN 0.426 nan 8.380 nan 0.000 0.486 68 V N 2.311 121.954 119.914 -0.452 0.000 2.348 68 V HA 0.163 4.274 4.120 -0.015 0.000 0.270 68 V C 0.077 175.945 176.094 -0.377 0.000 1.037 68 V CA -0.362 61.575 62.300 -0.604 0.000 0.872 68 V CB 0.627 31.769 31.823 -1.136 0.000 1.002 68 V HN 0.655 nan 8.190 nan 0.000 0.464 69 E N 3.956 123.999 120.200 -0.261 0.000 2.231 69 E HA 0.617 4.958 4.350 -0.015 0.000 0.277 69 E C -1.253 175.221 176.600 -0.210 0.000 0.999 69 E CA -0.323 56.003 56.400 -0.124 0.000 0.827 69 E CB 1.658 31.311 29.700 -0.079 0.000 1.101 69 E HN 0.511 nan 8.360 nan 0.000 0.393 70 F N 0.545 120.489 119.950 -0.011 0.000 2.579 70 F HA 0.173 4.691 4.527 -0.014 0.000 0.324 70 F C 0.230 176.056 175.800 0.044 0.000 1.058 70 F CA -1.089 56.925 58.000 0.024 0.000 0.944 70 F CB 1.284 40.292 39.000 0.013 0.000 1.245 70 F HN 0.296 nan 8.300 nan 0.000 0.477 71 D N 1.731 122.278 120.400 0.245 0.000 2.342 71 D HA 0.050 4.682 4.640 -0.015 0.000 0.260 71 D C -0.155 176.264 176.300 0.198 0.000 1.278 71 D CA -0.030 54.074 54.000 0.173 0.000 0.910 71 D CB 0.216 41.092 40.800 0.127 0.000 1.079 71 D HN 0.509 nan 8.370 nan 0.000 0.496 72 D N 1.324 121.856 120.400 0.221 0.000 2.755 72 D HA -0.030 4.601 4.640 -0.015 0.000 0.257 72 D C 0.606 177.076 176.300 0.283 0.000 1.291 72 D CA -0.296 53.861 54.000 0.261 0.000 0.836 72 D CB -0.276 40.778 40.800 0.423 0.000 1.059 72 D HN 0.183 nan 8.370 nan 0.000 0.486 73 S N -1.154 114.660 115.700 0.190 0.000 2.524 73 S HA 0.090 4.552 4.470 -0.015 0.000 0.216 73 S C 0.669 175.343 174.600 0.124 0.000 0.987 73 S CA -0.086 58.213 58.200 0.165 0.000 0.909 73 S CB 0.091 63.362 63.200 0.118 0.000 0.781 73 S HN 0.292 nan 8.310 nan 0.000 0.521 74 Q N 0.106 119.964 119.800 0.097 0.000 2.501 74 Q HA 0.363 4.694 4.340 -0.015 0.000 0.288 74 Q C -1.887 174.125 176.000 0.020 0.000 1.051 74 Q CA -0.925 54.910 55.803 0.054 0.000 0.788 74 Q CB 1.122 29.888 28.738 0.048 0.000 1.469 74 Q HN 0.001 nan 8.270 nan 0.000 0.416 75 D N 1.533 121.930 120.400 -0.006 0.000 2.662 75 D HA 0.049 4.680 4.640 -0.015 0.000 0.228 75 D C 0.237 176.539 176.300 0.002 0.000 1.093 75 D CA 0.564 54.546 54.000 -0.030 0.000 1.075 75 D CB 0.287 41.062 40.800 -0.041 0.000 1.122 75 D HN 0.289 nan 8.370 nan 0.000 0.475 76 K N 0.204 120.616 120.400 0.020 0.000 2.141 76 K HA 0.216 4.527 4.320 -0.015 0.000 0.202 76 K C 0.579 177.217 176.600 0.064 0.000 1.045 76 K CA 0.395 56.711 56.287 0.048 0.000 0.971 76 K CB 0.592 33.135 32.500 0.072 0.000 0.795 76 K HN 0.147 nan 8.250 nan 0.000 0.459 77 A N 1.749 124.601 122.820 0.053 0.000 2.363 77 A HA 0.476 4.787 4.320 -0.015 0.000 0.296 77 A C -0.603 177.088 177.584 0.179 0.000 1.237 77 A CA -0.695 51.419 52.037 0.128 0.000 0.773 77 A CB 0.667 19.582 19.000 -0.141 0.000 1.153 77 A HN 0.024 nan 8.150 nan 0.000 0.473 78 V N 0.549 120.593 119.914 0.216 0.000 3.001 78 V HA 0.822 4.933 4.120 -0.015 0.000 0.314 78 V C -0.632 175.486 176.094 0.040 0.000 1.099 78 V CA -1.017 61.355 62.300 0.120 0.000 0.989 78 V CB 1.984 33.810 31.823 0.005 0.000 1.040 78 V HN 0.803 nan 8.190 nan 0.000 0.434 79 L N 2.816 124.016 121.223 -0.039 0.000 2.385 79 L HA 0.776 5.107 4.340 -0.015 0.000 0.273 79 L C -0.614 176.165 176.870 -0.152 0.000 0.990 79 L CA -0.390 54.307 54.840 -0.239 0.000 0.821 79 L CB 1.855 43.558 42.059 -0.594 0.000 1.279 79 L HN 1.169 nan 8.230 nan 0.000 0.412 80 K N 2.875 123.175 120.400 -0.166 0.000 2.507 80 K HA 0.873 5.184 4.320 -0.015 0.000 0.284 80 K C -0.084 176.437 176.600 -0.132 0.000 1.038 80 K CA -0.234 55.995 56.287 -0.098 0.000 0.903 80 K CB 1.463 33.932 32.500 -0.051 0.000 1.531 80 K HN 0.702 nan 8.250 nan 0.000 0.430 81 G N -0.556 108.192 108.800 -0.087 0.000 2.645 81 G HA2 0.163 4.115 3.960 -0.015 0.000 0.239 81 G HA3 0.163 4.115 3.960 -0.015 0.000 0.239 81 G C 0.600 175.432 174.900 -0.113 0.000 1.331 81 G CA 0.376 45.430 45.100 -0.078 0.000 0.890 81 G HN 1.891 nan 8.290 nan 0.000 0.572 82 G N -0.947 107.812 108.800 -0.067 0.000 2.574 82 G HA2 -0.024 3.927 3.960 -0.015 0.000 0.286 82 G HA3 -0.024 3.927 3.960 -0.015 0.000 0.286 82 G C -0.295 174.600 174.900 -0.009 0.000 1.212 82 G CA 1.605 46.676 45.100 -0.048 0.000 0.979 82 G HN 1.585 nan 8.290 nan 0.000 0.557 83 P HA 0.166 nan 4.420 nan 0.000 0.236 83 P C 0.963 178.235 177.300 -0.046 0.000 1.177 83 P CA 0.536 63.628 63.100 -0.013 0.000 0.773 83 P CB 0.009 31.713 31.700 0.007 0.000 0.878 84 L N 0.537 121.701 121.223 -0.099 0.000 2.436 84 L HA 0.310 4.641 4.340 -0.015 0.000 0.265 84 L C 0.390 177.277 176.870 0.028 0.000 1.168 84 L CA -0.071 54.732 54.840 -0.062 0.000 0.815 84 L CB 0.170 42.120 42.059 -0.181 0.000 1.109 84 L HN -0.213 nan 8.230 nan 0.000 0.462 85 D N 1.927 122.392 120.400 0.109 0.000 2.471 85 D HA 0.523 5.154 4.640 -0.015 0.000 0.245 85 D C 0.310 176.659 176.300 0.081 0.000 1.116 85 D CA 0.366 54.410 54.000 0.073 0.000 0.853 85 D CB 1.849 42.677 40.800 0.047 0.000 1.123 85 D HN 0.782 nan 8.370 nan 0.000 0.540 86 G N 1.999 110.816 108.800 0.029 0.000 2.685 86 G HA2 -0.168 3.783 3.960 -0.015 0.000 0.387 86 G HA3 -0.168 3.783 3.960 -0.015 0.000 0.387 86 G C -0.429 174.476 174.900 0.009 0.000 1.324 86 G CA -0.919 44.157 45.100 -0.040 0.000 0.878 86 G HN 0.379 nan 8.290 nan 0.000 0.527 87 T N 0.955 115.453 114.554 -0.094 0.000 2.799 87 T HA 0.593 4.935 4.350 -0.015 0.000 0.286 87 T C -0.823 173.745 174.700 -0.221 0.000 0.973 87 T CA 0.179 62.230 62.100 -0.081 0.000 1.035 87 T CB 0.980 69.774 68.868 -0.124 0.000 0.932 87 T HN 0.480 nan 8.240 nan 0.000 0.469 88 Y N 1.823 122.021 120.300 -0.170 0.000 2.335 88 Y HA 0.484 5.024 4.550 -0.016 0.000 0.338 88 Y C 0.830 176.612 175.900 -0.196 0.000 0.977 88 Y CA -1.060 56.933 58.100 -0.177 0.000 1.114 88 Y CB 1.250 39.641 38.460 -0.114 0.000 1.182 88 Y HN 0.366 nan 8.280 nan 0.000 0.463 89 R N 2.631 122.918 120.500 -0.355 0.000 2.346 89 R HA 0.411 4.742 4.340 -0.015 0.000 0.311 89 R C -1.038 175.121 176.300 -0.235 0.000 0.983 89 R CA -1.170 54.698 56.100 -0.386 0.000 0.880 89 R CB 1.409 31.248 30.300 -0.767 0.000 1.100 89 R HN 0.569 nan 8.270 nan 0.000 0.453 90 L N 4.157 125.310 121.223 -0.116 0.000 2.455 90 L HA 0.092 4.423 4.340 -0.015 0.000 0.272 90 L C 0.532 177.329 176.870 -0.122 0.000 1.174 90 L CA 0.845 55.479 54.840 -0.343 0.000 0.869 90 L CB 0.520 42.225 42.059 -0.591 0.000 1.130 90 L HN 0.819 nan 8.230 nan 0.000 0.474 91 I N 2.286 122.858 120.570 0.002 0.000 3.971 91 I HA 0.213 4.374 4.170 -0.015 0.000 0.303 91 I C -0.356 175.857 176.117 0.160 0.000 1.233 91 I CA 0.018 61.430 61.300 0.187 0.000 1.346 91 I CB 0.293 38.464 38.000 0.285 0.000 1.273 91 I HN 0.882 nan 8.210 nan 0.000 0.448 92 Q N 0.533 120.395 119.800 0.105 0.000 2.633 92 Q HA 0.413 4.745 4.340 -0.015 0.000 0.289 92 Q C -1.271 174.815 176.000 0.144 0.000 0.940 92 Q CA -0.770 55.119 55.803 0.142 0.000 0.785 92 Q CB 1.412 30.179 28.738 0.048 0.000 1.467 92 Q HN 0.174 nan 8.270 nan 0.000 0.401 93 F N -1.018 118.996 119.950 0.107 0.000 2.588 93 F HA 0.914 5.436 4.527 -0.008 0.000 0.310 93 F C -0.994 174.736 175.800 -0.116 0.000 1.082 93 F CA -0.533 57.419 58.000 -0.079 0.000 0.929 93 F CB 1.920 40.857 39.000 -0.106 0.000 1.254 93 F HN 0.892 nan 8.300 nan 0.000 0.455 94 H N 0.008 119.115 119.070 0.062 0.000 2.933 94 H HA 0.678 5.229 4.556 -0.007 0.000 0.310 94 H C -2.254 172.906 175.328 -0.279 0.000 1.351 94 H CA -1.114 54.823 56.048 -0.186 0.000 1.137 94 H CB 1.828 31.478 29.762 -0.187 0.000 1.853 94 H HN 0.634 nan 8.280 nan 0.000 0.539 95 F N -0.369 119.547 119.950 -0.057 0.000 2.620 95 F HA 0.488 5.002 4.527 -0.022 0.000 0.320 95 F C -0.010 175.870 175.800 0.135 0.000 1.069 95 F CA -0.738 57.332 58.000 0.116 0.000 0.953 95 F CB 1.840 41.014 39.000 0.290 0.000 1.322 95 F HN 0.421 nan 8.300 nan 0.000 0.479 96 H N 0.213 119.656 119.070 0.621 0.000 2.589 96 H HA 0.353 4.904 4.556 -0.009 0.000 0.351 96 H C -1.385 174.295 175.328 0.587 0.000 1.074 96 H CA -0.856 55.432 56.048 0.399 0.000 1.203 96 H CB 2.115 32.076 29.762 0.332 0.000 1.558 96 H HN 0.841 nan 8.280 nan 0.000 0.522 97 W N 2.048 123.626 121.300 0.462 0.000 3.098 97 W HA 0.728 5.368 4.660 -0.034 0.000 0.367 97 W C -0.798 175.967 176.519 0.410 0.000 1.163 97 W CA -1.287 56.293 57.345 0.392 0.000 1.113 97 W CB 0.477 30.191 29.460 0.424 0.000 1.501 97 W HN 0.666 nan 8.180 nan 0.000 0.598 98 G N -0.411 108.703 108.800 0.523 0.000 2.735 98 G HA2 0.437 4.388 3.960 -0.015 0.000 0.301 98 G HA3 0.437 4.388 3.960 -0.015 0.000 0.301 98 G C 0.065 175.199 174.900 0.391 0.000 1.279 98 G CA -0.432 44.927 45.100 0.432 0.000 1.019 98 G HN 0.834 nan 8.290 nan 0.000 0.497 99 S N -1.238 114.645 115.700 0.305 0.000 2.470 99 S HA 0.225 4.686 4.470 -0.015 0.000 0.225 99 S C 0.656 175.366 174.600 0.184 0.000 1.006 99 S CA 0.313 58.653 58.200 0.233 0.000 0.934 99 S CB -0.085 63.228 63.200 0.189 0.000 0.778 99 S HN 0.200 nan 8.310 nan 0.000 0.517 100 L N 1.642 122.969 121.223 0.173 0.000 2.309 100 L HA 0.517 4.848 4.340 -0.015 0.000 0.261 100 L C 0.363 177.294 176.870 0.103 0.000 1.021 100 L CA -0.470 54.440 54.840 0.117 0.000 0.823 100 L CB 1.141 43.256 42.059 0.094 0.000 1.366 100 L HN -0.062 nan 8.230 nan 0.000 0.423 101 D N 1.030 121.468 120.400 0.064 0.000 2.264 101 D HA -0.070 4.561 4.640 -0.015 0.000 0.208 101 D C 1.705 178.018 176.300 0.022 0.000 0.966 101 D CA 1.183 55.210 54.000 0.045 0.000 0.864 101 D CB 0.243 41.057 40.800 0.023 0.000 0.933 101 D HN 0.832 nan 8.370 nan 0.000 0.499 102 G N -0.128 108.679 108.800 0.013 0.000 2.744 102 G HA2 -0.063 3.888 3.960 -0.015 0.000 0.211 102 G HA3 -0.063 3.888 3.960 -0.015 0.000 0.211 102 G C 0.585 175.450 174.900 -0.058 0.000 1.143 102 G CA 0.212 45.296 45.100 -0.027 0.000 0.788 102 G HN 0.390 nan 8.290 nan 0.000 0.534 103 Q N -3.813 115.967 119.800 -0.034 0.000 2.648 103 Q HA 0.603 4.934 4.340 -0.015 0.000 0.300 103 Q C 0.195 176.122 176.000 -0.122 0.000 0.954 103 Q CA -0.521 55.185 55.803 -0.162 0.000 0.757 103 Q CB 1.384 30.061 28.738 -0.103 0.000 1.482 103 Q HN 0.418 nan 8.270 nan 0.000 0.437 104 G N 0.428 108.943 108.800 -0.475 0.000 3.134 104 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.195 104 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.195 104 G C 0.161 174.963 174.900 -0.163 0.000 1.054 104 G CA 0.045 45.004 45.100 -0.234 0.000 0.828 104 G HN 1.186 nan 8.290 nan 0.000 0.462 105 S N 0.674 116.329 115.700 -0.074 0.000 2.593 105 S HA 0.555 5.016 4.470 -0.015 0.000 0.269 105 S C 1.003 175.620 174.600 0.028 0.000 1.334 105 S CA 0.665 58.966 58.200 0.168 0.000 1.015 105 S CB 1.788 65.237 63.200 0.415 0.000 0.912 105 S HN 0.255 nan 8.310 nan 0.000 0.541 106 E N 1.177 121.483 120.200 0.178 0.000 2.030 106 E HA 0.031 4.373 4.350 -0.015 0.000 0.189 106 E C 0.150 176.728 176.600 -0.036 0.000 0.974 106 E CA 0.944 57.386 56.400 0.071 0.000 0.807 106 E CB -0.468 29.261 29.700 0.047 0.000 0.771 106 E HN 0.818 nan 8.360 nan 0.000 0.451 107 H N 0.236 119.406 119.070 0.167 0.000 2.615 107 H HA 0.182 4.729 4.556 -0.015 0.000 0.363 107 H C 0.172 175.642 175.328 0.238 0.000 1.148 107 H CA 0.402 56.555 56.048 0.175 0.000 1.401 107 H CB 0.939 30.832 29.762 0.218 0.000 1.461 107 H HN 0.015 nan 8.280 nan 0.000 0.588 108 T N -0.879 113.780 114.554 0.175 0.000 2.907 108 T HA 0.588 4.929 4.350 -0.015 0.000 0.292 108 T C -0.891 173.770 174.700 -0.065 0.000 1.043 108 T CA -0.999 61.102 62.100 0.001 0.000 1.003 108 T CB 1.194 70.015 68.868 -0.078 0.000 1.084 108 T HN 0.268 nan 8.240 nan 0.000 0.483 109 V N 2.825 122.646 119.914 -0.155 0.000 2.350 109 V HA 0.359 4.470 4.120 -0.015 0.000 0.285 109 V C -0.260 175.743 176.094 -0.152 0.000 1.014 109 V CA -0.487 61.699 62.300 -0.190 0.000 0.831 109 V CB 0.690 32.431 31.823 -0.135 0.000 1.000 109 V HN 1.127 nan 8.190 nan 0.000 0.433 110 D N 4.431 124.742 120.400 -0.148 0.000 2.837 110 D HA -0.179 4.452 4.640 -0.015 0.000 0.230 110 D C 1.044 177.294 176.300 -0.084 0.000 1.152 110 D CA 1.074 55.022 54.000 -0.087 0.000 0.736 110 D CB -0.416 40.356 40.800 -0.045 0.000 1.084 110 D HN 0.832 nan 8.370 nan 0.000 0.429 111 K N -2.703 117.635 120.400 -0.103 0.000 3.533 111 K HA -0.237 4.075 4.320 -0.015 0.000 0.289 111 K C 0.511 177.031 176.600 -0.133 0.000 1.317 111 K CA 1.268 57.495 56.287 -0.099 0.000 0.967 111 K CB -1.415 31.041 32.500 -0.074 0.000 1.323 111 K HN 0.571 nan 8.250 nan 0.000 0.477 112 K N 2.487 122.783 120.400 -0.174 0.000 2.276 112 K HA 0.204 4.515 4.320 -0.015 0.000 0.283 112 K C -0.510 175.890 176.600 -0.334 0.000 1.044 112 K CA -0.177 55.953 56.287 -0.262 0.000 0.944 112 K CB 0.646 32.958 32.500 -0.314 0.000 1.012 112 K HN -0.034 nan 8.250 nan 0.000 0.472 113 K N 3.583 123.775 120.400 -0.346 0.000 2.182 113 K HA 0.237 4.548 4.320 -0.015 0.000 0.262 113 K C -1.017 175.348 176.600 -0.392 0.000 0.957 113 K CA -0.780 55.325 56.287 -0.304 0.000 0.842 113 K CB 1.137 33.475 32.500 -0.269 0.000 1.099 113 K HN 0.391 nan 8.250 nan 0.000 0.438 114 Y N 0.003 120.216 120.300 -0.144 0.000 2.432 114 Y HA 0.204 4.745 4.550 -0.016 0.000 0.322 114 Y C 1.483 177.391 175.900 0.013 0.000 1.246 114 Y CA -0.294 57.778 58.100 -0.048 0.000 1.268 114 Y CB 1.255 39.738 38.460 0.039 0.000 1.276 114 Y HN 0.787 nan 8.280 nan 0.000 0.499 115 A N 1.313 124.269 122.820 0.228 0.000 1.940 115 A HA 0.241 4.553 4.320 -0.015 0.000 0.219 115 A C 0.885 178.617 177.584 0.246 0.000 1.176 115 A CA 1.953 54.092 52.037 0.170 0.000 0.631 115 A CB -0.582 18.493 19.000 0.124 0.000 0.814 115 A HN 0.822 nan 8.150 nan 0.000 0.446 116 A N -2.112 120.903 122.820 0.325 0.000 2.564 116 A HA 0.660 4.971 4.320 -0.015 0.000 0.291 116 A C -1.010 176.842 177.584 0.448 0.000 1.102 116 A CA -0.044 52.256 52.037 0.437 0.000 0.660 116 A CB 0.674 19.977 19.000 0.505 0.000 1.283 116 A HN 0.276 nan 8.150 nan 0.000 0.430 117 E N -0.025 120.453 120.200 0.463 0.000 2.291 117 E HA 0.495 4.836 4.350 -0.015 0.000 0.276 117 E C -2.055 174.634 176.600 0.149 0.000 0.896 117 E CA -0.652 55.926 56.400 0.297 0.000 0.774 117 E CB 1.695 31.554 29.700 0.265 0.000 1.227 117 E HN 0.729 nan 8.360 nan 0.000 0.413 118 L N 4.997 126.228 121.223 0.012 0.000 2.276 118 L HA 0.386 4.718 4.340 -0.015 0.000 0.286 118 L C -1.386 175.379 176.870 -0.176 0.000 1.061 118 L CA -0.050 54.609 54.840 -0.302 0.000 0.807 118 L CB 0.636 42.502 42.059 -0.321 0.000 1.177 118 L HN 0.623 nan 8.230 nan 0.000 0.429 119 H N 5.636 124.571 119.070 -0.224 0.000 2.551 119 H HA 0.462 5.008 4.556 -0.016 0.000 0.321 119 H C -0.935 174.273 175.328 -0.201 0.000 1.028 119 H CA -0.838 55.128 56.048 -0.136 0.000 1.215 119 H CB 1.184 30.934 29.762 -0.019 0.000 1.414 119 H HN 0.475 nan 8.280 nan 0.000 0.480 120 L N 4.720 125.982 121.223 0.065 0.000 2.264 120 L HA 0.227 4.558 4.340 -0.015 0.000 0.287 120 L C -0.466 176.375 176.870 -0.049 0.000 1.039 120 L CA -0.540 54.302 54.840 0.004 0.000 0.829 120 L CB 1.039 43.138 42.059 0.066 0.000 1.211 120 L HN 0.401 nan 8.230 nan 0.000 0.427 121 V N 2.932 122.777 119.914 -0.115 0.000 2.432 121 V HA 0.350 4.461 4.120 -0.015 0.000 0.275 121 V C -0.394 175.591 176.094 -0.182 0.000 1.043 121 V CA -0.603 61.682 62.300 -0.025 0.000 0.925 121 V CB 0.713 32.623 31.823 0.145 0.000 0.985 121 V HN 0.637 nan 8.190 nan 0.000 0.466 122 H N 3.434 122.589 119.070 0.141 0.000 2.690 122 H HA 0.647 5.196 4.556 -0.012 0.000 0.368 122 H C -0.778 174.775 175.328 0.375 0.000 1.150 122 H CA -0.695 55.455 56.048 0.169 0.000 1.174 122 H CB 1.621 31.438 29.762 0.090 0.000 1.684 122 H HN 0.792 nan 8.280 nan 0.000 0.538 123 W N 1.380 122.927 121.300 0.410 0.000 2.702 123 W HA 0.401 5.051 4.660 -0.016 0.000 0.331 123 W C -0.738 175.824 176.519 0.073 0.000 1.049 123 W CA -0.955 56.575 57.345 0.308 0.000 1.230 123 W CB 0.923 30.567 29.460 0.307 0.000 1.408 123 W HN 0.479 nan 8.180 nan 0.000 0.492 124 N N 3.558 122.248 118.700 -0.017 0.000 2.429 124 N HA -0.030 4.701 4.740 -0.015 0.000 0.271 124 N C 0.662 176.109 175.510 -0.105 0.000 1.272 124 N CA 0.692 53.397 53.050 -0.576 0.000 0.921 124 N CB 0.719 38.906 38.487 -0.500 0.000 1.128 124 N HN 0.546 nan 8.380 nan 0.000 0.481 128 Y N 1.654 121.999 120.300 0.076 0.000 2.466 128 Y HA 0.357 4.898 4.550 -0.015 0.000 0.272 128 Y C 1.826 177.762 175.900 0.061 0.000 1.169 128 Y CA 0.614 58.746 58.100 0.055 0.000 1.285 128 Y CB 0.891 39.367 38.460 0.028 0.000 1.078 128 Y HN 0.467 nan 8.280 nan 0.000 0.523 129 G N 0.732 109.689 108.800 0.261 0.000 2.507 129 G HA2 -0.367 3.584 3.960 -0.015 0.000 0.240 129 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.240 129 G C -0.059 174.857 174.900 0.027 0.000 1.119 129 G CA 0.859 46.077 45.100 0.197 0.000 0.664 129 G HN 0.533 nan 8.290 nan 0.000 0.516 130 D N -2.288 117.946 120.400 -0.277 0.000 2.609 130 D HA 0.550 5.181 4.640 -0.015 0.000 0.239 130 D C 0.543 176.345 176.300 -0.829 0.000 1.229 130 D CA -0.368 53.221 54.000 -0.685 0.000 0.808 130 D CB 0.157 40.779 40.800 -0.296 0.000 1.448 130 D HN 0.237 nan 8.370 nan 0.000 0.433 131 F N 1.495 120.705 119.950 -1.234 0.000 2.120 131 F HA -0.019 4.501 4.527 -0.011 0.000 0.300 131 F C 2.142 177.733 175.800 -0.348 0.000 1.095 131 F CA 2.494 60.006 58.000 -0.813 0.000 1.249 131 F CB -0.427 38.194 39.000 -0.633 0.000 0.995 131 F HN 0.546 nan 8.300 nan 0.000 0.480 132 G N 0.383 109.062 108.800 -0.202 0.000 2.442 132 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.219 132 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.219 132 G C 1.760 176.519 174.900 -0.236 0.000 1.141 132 G CA 0.885 45.883 45.100 -0.171 0.000 0.763 132 G HN 0.249 nan 8.290 nan 0.000 0.554 133 K N 0.629 120.895 120.400 -0.224 0.000 2.137 133 K HA 0.216 4.528 4.320 -0.015 0.000 0.202 133 K C 2.902 179.313 176.600 -0.314 0.000 1.052 133 K CA 0.894 57.062 56.287 -0.199 0.000 0.961 133 K CB -0.536 31.909 32.500 -0.092 0.000 0.741 133 K HN 0.246 nan 8.250 nan 0.000 0.452 134 A N 1.813 124.460 122.820 -0.288 0.000 1.883 134 A HA -0.142 4.169 4.320 -0.015 0.000 0.217 134 A C 2.231 179.587 177.584 -0.380 0.000 1.186 134 A CA 2.031 53.902 52.037 -0.276 0.000 0.624 134 A CB -0.951 18.047 19.000 -0.002 0.000 0.822 134 A HN 0.168 nan 8.150 nan 0.000 0.444 135 V N -2.460 117.154 119.914 -0.500 0.000 3.330 135 V HA -0.152 3.959 4.120 -0.015 0.000 0.273 135 V C 1.318 177.243 176.094 -0.283 0.000 1.179 135 V CA 2.106 64.147 62.300 -0.432 0.000 1.174 135 V CB -1.059 30.436 31.823 -0.545 0.000 0.794 135 V HN 0.636 nan 8.190 nan 0.000 0.527 136 Q N -0.214 119.406 119.800 -0.299 0.000 2.219 136 Q HA 0.287 4.618 4.340 -0.015 0.000 0.209 136 Q C -0.052 175.790 176.000 -0.263 0.000 0.854 136 Q CA -0.071 55.590 55.803 -0.237 0.000 0.960 136 Q CB 0.528 29.144 28.738 -0.203 0.000 1.116 136 Q HN 0.644 nan 8.270 nan 0.000 0.500 137 Q N 0.023 119.625 119.800 -0.330 0.000 2.377 137 Q HA 0.238 4.569 4.340 -0.015 0.000 0.271 137 Q C -1.983 173.932 176.000 -0.141 0.000 1.077 137 Q CA -2.162 53.454 55.803 -0.312 0.000 0.820 137 Q CB 1.464 29.788 28.738 -0.689 0.000 1.347 137 Q HN -0.095 nan 8.270 nan 0.000 0.444 138 P HA -0.129 nan 4.420 nan 0.000 0.221 138 P C 0.282 177.603 177.300 0.036 0.000 1.150 138 P CA 1.341 64.438 63.100 -0.005 0.000 0.800 138 P CB 0.378 32.087 31.700 0.015 0.000 0.787 139 D N -1.276 119.178 120.400 0.089 0.000 2.501 139 D HA 0.110 4.741 4.640 -0.015 0.000 0.226 139 D C 1.679 178.162 176.300 0.306 0.000 1.198 139 D CA -0.325 53.791 54.000 0.193 0.000 0.830 139 D CB -0.926 40.005 40.800 0.220 0.000 1.014 139 D HN 0.020 nan 8.370 nan 0.000 0.496 140 G N 0.594 109.488 108.800 0.157 0.000 2.421 140 G HA2 0.027 3.978 3.960 -0.015 0.000 0.216 140 G HA3 0.027 3.978 3.960 -0.015 0.000 0.216 140 G C 0.758 175.826 174.900 0.280 0.000 1.171 140 G CA 0.483 45.661 45.100 0.130 0.000 0.775 140 G HN 0.302 nan 8.290 nan 0.000 0.543 141 L N -0.736 120.609 121.223 0.203 0.000 2.301 141 L HA 0.753 5.084 4.340 -0.015 0.000 0.264 141 L C -0.615 176.269 176.870 0.023 0.000 1.016 141 L CA -1.167 53.807 54.840 0.223 0.000 0.821 141 L CB 2.399 44.504 42.059 0.076 0.000 1.346 141 L HN 0.107 nan 8.230 nan 0.000 0.429 142 A N 1.361 124.126 122.820 -0.092 0.000 2.375 142 A HA 0.744 5.056 4.320 -0.015 0.000 0.295 142 A C -1.184 176.250 177.584 -0.251 0.000 1.066 142 A CA -0.424 51.362 52.037 -0.418 0.000 0.722 142 A CB 1.533 20.021 19.000 -0.854 0.000 1.206 142 A HN 0.327 nan 8.150 nan 0.000 0.435 143 V N 3.448 123.075 119.914 -0.478 0.000 2.487 143 V HA 0.399 4.510 4.120 -0.015 0.000 0.298 143 V C -0.177 175.786 176.094 -0.218 0.000 1.028 143 V CA -0.458 61.588 62.300 -0.423 0.000 0.860 143 V CB 1.691 32.910 31.823 -1.006 0.000 0.991 143 V HN 0.815 nan 8.190 nan 0.000 0.427 144 L N 4.317 125.551 121.223 0.017 0.000 2.261 144 L HA 0.649 4.980 4.340 -0.015 0.000 0.289 144 L C 0.752 177.734 176.870 0.186 0.000 1.059 144 L CA 0.028 54.910 54.840 0.071 0.000 0.816 144 L CB 0.993 43.115 42.059 0.105 0.000 1.191 144 L HN 0.842 nan 8.230 nan 0.000 0.431 145 G N 5.614 114.548 108.800 0.223 0.000 2.379 145 G HA2 0.698 4.649 3.960 -0.015 0.000 0.327 145 G HA3 0.698 4.649 3.960 -0.015 0.000 0.327 145 G C -0.825 174.029 174.900 -0.077 0.000 1.145 145 G CA -0.385 44.858 45.100 0.238 0.000 0.905 145 G HN 0.491 nan 8.290 nan 0.000 0.466 146 I N 1.412 121.908 120.570 -0.124 0.000 2.499 146 I HA 0.319 4.480 4.170 -0.015 0.000 0.288 146 I C -0.911 175.102 176.117 -0.173 0.000 1.048 146 I CA -0.667 60.526 61.300 -0.178 0.000 1.062 146 I CB 2.213 40.183 38.000 -0.049 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.799 125.723 119.950 -0.044 0.000 2.389 147 F HA 0.441 4.959 4.527 -0.015 0.000 0.337 147 F C -0.096 175.648 175.800 -0.092 0.000 1.112 147 F CA -0.505 57.385 58.000 -0.182 0.000 1.192 147 F CB 0.689 39.232 39.000 -0.762 0.000 1.185 147 F HN 0.141 nan 8.300 nan 0.000 0.552 148 L N 3.231 124.595 121.223 0.235 0.000 2.333 148 L HA 0.444 4.775 4.340 -0.015 0.000 0.280 148 L C -0.494 176.522 176.870 0.244 0.000 1.004 148 L CA -0.766 54.200 54.840 0.210 0.000 0.820 148 L CB 1.728 43.919 42.059 0.220 0.000 1.247 148 L HN 0.587 nan 8.230 nan 0.000 0.416 149 K N 2.140 122.661 120.400 0.201 0.000 2.259 149 K HA 0.781 5.092 4.320 -0.015 0.000 0.249 149 K C -1.091 175.571 176.600 0.103 0.000 0.942 149 K CA -0.918 55.500 56.287 0.217 0.000 0.816 149 K CB 2.032 34.689 32.500 0.262 0.000 1.155 149 K HN 0.144 nan 8.250 nan 0.000 0.428 150 V N 2.408 122.365 119.914 0.071 0.000 2.470 150 V HA 0.421 4.532 4.120 -0.015 0.000 0.276 150 V C 0.642 176.751 176.094 0.025 0.000 1.040 150 V CA 0.736 63.049 62.300 0.023 0.000 1.008 150 V CB 0.106 31.934 31.823 0.008 0.000 0.990 150 V HN 1.092 nan 8.190 nan 0.000 0.477 151 G N 3.675 112.485 108.800 0.016 0.000 3.078 151 G HA2 0.276 4.228 3.960 -0.015 0.000 0.131 151 G HA3 0.276 4.228 3.960 -0.015 0.000 0.131 151 G C -0.357 174.548 174.900 0.007 0.000 1.219 151 G CA -0.192 44.917 45.100 0.016 0.000 1.319 151 G HN 0.541 nan 8.290 nan 0.000 0.653 152 S N 0.679 116.386 115.700 0.013 0.000 2.592 152 S HA 0.607 5.069 4.470 -0.015 0.000 0.271 152 S C 0.668 175.274 174.600 0.010 0.000 1.326 152 S CA 0.192 58.398 58.200 0.010 0.000 1.024 152 S CB 1.300 64.509 63.200 0.014 0.000 0.921 152 S HN 1.171 nan 8.310 nan 0.000 0.527 153 A N 1.794 124.618 122.820 0.007 0.000 2.445 153 A HA 0.376 4.687 4.320 -0.015 0.000 0.242 153 A C 0.170 177.770 177.584 0.026 0.000 1.075 153 A CA -0.068 51.974 52.037 0.008 0.000 0.777 153 A CB -0.006 18.999 19.000 0.007 0.000 1.013 153 A HN 0.591 nan 8.150 nan 0.000 0.493 154 K N 2.899 123.322 120.400 0.038 0.000 2.334 154 K HA 0.441 4.752 4.320 -0.015 0.000 0.265 154 K C -2.149 174.501 176.600 0.082 0.000 1.039 154 K CA -2.231 54.095 56.287 0.065 0.000 0.920 154 K CB 1.175 33.728 32.500 0.089 0.000 1.160 154 K HN 0.306 nan 8.250 nan 0.000 0.451 155 P HA -0.140 nan 4.420 nan 0.000 0.215 155 P C 1.053 178.425 177.300 0.119 0.000 1.157 155 P CA 1.265 64.411 63.100 0.077 0.000 0.874 155 P CB 0.158 31.890 31.700 0.055 0.000 0.790 156 G N -0.385 108.492 108.800 0.129 0.000 2.479 156 G HA2 -0.222 3.730 3.960 -0.015 0.000 0.220 156 G HA3 -0.222 3.730 3.960 -0.015 0.000 0.220 156 G C 1.321 176.433 174.900 0.353 0.000 1.115 156 G CA 0.459 45.665 45.100 0.177 0.000 0.757 156 G HN 0.280 nan 8.290 nan 0.000 0.560 157 L N -0.350 121.054 121.223 0.303 0.000 2.529 157 L HA 0.344 4.675 4.340 -0.015 0.000 0.223 157 L C 2.382 179.416 176.870 0.273 0.000 1.113 157 L CA 0.908 55.960 54.840 0.353 0.000 0.861 157 L CB 0.100 42.317 42.059 0.263 0.000 1.012 157 L HN 0.175 nan 8.230 nan 0.000 0.461 158 Q N 0.267 120.194 119.800 0.212 0.000 2.124 158 Q HA -0.210 4.121 4.340 -0.015 0.000 0.202 158 Q C 2.087 178.189 176.000 0.169 0.000 0.977 158 Q CA 1.827 57.717 55.803 0.145 0.000 0.850 158 Q CB -0.062 28.739 28.738 0.105 0.000 0.901 158 Q HN 0.459 nan 8.270 nan 0.000 0.429 159 K N -1.044 119.514 120.400 0.263 0.000 2.147 159 K HA -0.099 4.212 4.320 -0.015 0.000 0.205 159 K C 1.874 178.665 176.600 0.318 0.000 1.049 159 K CA 1.292 57.755 56.287 0.292 0.000 0.936 159 K CB 0.008 32.746 32.500 0.396 0.000 0.722 159 K HN 0.091 nan 8.250 nan 0.000 0.446 160 V N 0.491 120.554 119.914 0.249 0.000 2.379 160 V HA -0.183 3.928 4.120 -0.015 0.000 0.245 160 V C 2.170 178.176 176.094 -0.147 0.000 1.044 160 V CA 1.212 63.508 62.300 -0.008 0.000 1.036 160 V CB -0.081 31.759 31.823 0.028 0.000 0.664 160 V HN 0.067 nan 8.190 nan 0.000 0.453 161 V N 0.284 120.177 119.914 -0.035 0.000 2.287 161 V HA -0.273 3.838 4.120 -0.015 0.000 0.248 161 V C 2.265 178.295 176.094 -0.108 0.000 1.053 161 V CA 2.277 64.531 62.300 -0.077 0.000 1.027 161 V CB -0.653 31.169 31.823 -0.002 0.000 0.646 161 V HN 0.558 nan 8.190 nan 0.000 0.447 162 D N -0.650 119.726 120.400 -0.040 0.000 2.218 162 D HA -0.115 4.516 4.640 -0.015 0.000 0.204 162 D C 1.890 178.153 176.300 -0.062 0.000 0.976 162 D CA 1.039 55.021 54.000 -0.031 0.000 0.853 162 D CB -0.031 40.783 40.800 0.023 0.000 0.939 162 D HN 0.356 nan 8.370 nan 0.000 0.481 163 V N 0.474 120.328 119.914 -0.099 0.000 3.406 163 V HA 0.001 4.113 4.120 -0.015 0.000 0.263 163 V C 2.101 178.043 176.094 -0.253 0.000 1.172 163 V CA 0.304 62.520 62.300 -0.140 0.000 1.140 163 V CB -0.087 31.661 31.823 -0.124 0.000 0.784 163 V HN 0.150 nan 8.190 nan 0.000 0.467 164 L N -0.432 120.592 121.223 -0.331 0.000 2.127 164 L HA -0.172 4.159 4.340 -0.015 0.000 0.211 164 L C 2.299 179.021 176.870 -0.246 0.000 1.089 164 L CA 1.675 56.275 54.840 -0.400 0.000 0.757 164 L CB -0.728 41.052 42.059 -0.466 0.000 0.899 164 L HN 0.330 nan 8.230 nan 0.000 0.434 165 D N -0.122 120.174 120.400 -0.173 0.000 2.158 165 D HA -0.162 4.470 4.640 -0.015 0.000 0.197 165 D C 2.315 178.551 176.300 -0.106 0.000 0.995 165 D CA 1.476 55.406 54.000 -0.116 0.000 0.846 165 D CB 0.041 40.791 40.800 -0.082 0.000 0.941 165 D HN 0.202 nan 8.370 nan 0.000 0.456 166 S N -0.016 115.615 115.700 -0.115 0.000 2.453 166 S HA -0.039 4.422 4.470 -0.015 0.000 0.231 166 S C 1.660 176.197 174.600 -0.105 0.000 1.005 166 S CA 0.329 58.472 58.200 -0.096 0.000 0.949 166 S CB 0.080 63.227 63.200 -0.089 0.000 0.774 166 S HN 0.470 nan 8.310 nan 0.000 0.510 167 I N -1.702 118.784 120.570 -0.141 0.000 3.326 167 I HA 0.462 4.623 4.170 -0.015 0.000 0.336 167 I C 0.923 176.964 176.117 -0.126 0.000 1.543 167 I CA -0.452 60.767 61.300 -0.135 0.000 1.013 167 I CB 0.368 38.263 38.000 -0.175 0.000 1.468 167 I HN -0.137 nan 8.210 nan 0.000 0.515 168 K N 1.589 121.926 120.400 -0.104 0.000 2.103 168 K HA -0.067 4.244 4.320 -0.015 0.000 0.207 168 K C 0.882 177.449 176.600 -0.055 0.000 1.048 168 K CA 1.921 58.158 56.287 -0.084 0.000 0.930 168 K CB 0.051 32.513 32.500 -0.064 0.000 0.716 168 K HN 0.718 nan 8.250 nan 0.000 0.444 169 T N -1.818 112.710 114.554 -0.044 0.000 2.949 169 T HA 0.243 4.584 4.350 -0.015 0.000 0.287 169 T C -0.559 174.128 174.700 -0.023 0.000 1.034 169 T CA -1.088 60.999 62.100 -0.022 0.000 1.018 169 T CB 1.747 70.607 68.868 -0.012 0.000 1.135 169 T HN 0.043 nan 8.240 nan 0.000 0.532 170 K N 0.085 120.482 120.400 -0.005 0.000 2.447 170 K HA 0.360 4.671 4.320 -0.015 0.000 0.281 170 K C 1.327 177.915 176.600 -0.020 0.000 1.031 170 K CA 1.098 57.380 56.287 -0.008 0.000 1.019 170 K CB -0.548 31.959 32.500 0.012 0.000 0.918 170 K HN 1.098 nan 8.250 nan 0.000 0.476 171 G N 3.230 112.011 108.800 -0.032 0.000 2.213 171 G HA2 -0.199 3.753 3.960 -0.015 0.000 0.236 171 G HA3 -0.199 3.753 3.960 -0.015 0.000 0.236 171 G C -0.314 174.563 174.900 -0.038 0.000 0.991 171 G CA -0.244 44.837 45.100 -0.033 0.000 0.629 171 G HN 0.553 nan 8.290 nan 0.000 0.517 172 K N 1.307 121.681 120.400 -0.044 0.000 2.237 172 K HA 0.600 4.911 4.320 -0.015 0.000 0.270 172 K C 0.404 176.965 176.600 -0.065 0.000 1.015 172 K CA 0.639 56.895 56.287 -0.052 0.000 0.949 172 K CB 1.554 34.020 32.500 -0.057 0.000 0.976 172 K HN 0.913 nan 8.250 nan 0.000 0.472 173 S N -0.822 114.839 115.700 -0.064 0.000 2.570 173 S HA 0.816 5.277 4.470 -0.015 0.000 0.270 173 S C -1.425 173.137 174.600 -0.063 0.000 1.149 173 S CA -0.997 57.159 58.200 -0.073 0.000 0.837 173 S CB 2.124 65.287 63.200 -0.062 0.000 1.124 173 S HN 0.692 nan 8.310 nan 0.000 0.465 174 A N 1.138 123.919 122.820 -0.066 0.000 2.520 174 A HA 0.691 5.002 4.320 -0.015 0.000 0.298 174 A C -1.401 176.189 177.584 0.010 0.000 1.051 174 A CA -0.808 51.209 52.037 -0.033 0.000 0.690 174 A CB 0.907 19.882 19.000 -0.041 0.000 1.281 174 A HN 0.778 nan 8.150 nan 0.000 0.402 175 D N 0.414 120.830 120.400 0.027 0.000 2.525 175 D HA 0.257 4.888 4.640 -0.015 0.000 0.235 175 D C -0.899 175.491 176.300 0.151 0.000 1.137 175 D CA 1.592 55.622 54.000 0.051 0.000 0.868 175 D CB 0.189 41.002 40.800 0.021 0.000 1.180 175 D HN 0.373 nan 8.370 nan 0.000 0.465 176 F N 1.710 121.607 119.950 -0.088 0.000 2.946 176 F HA 0.107 4.633 4.527 -0.002 0.000 0.375 176 F C -0.290 175.460 175.800 -0.082 0.000 1.320 176 F CA -0.515 57.428 58.000 -0.094 0.000 1.181 176 F CB 0.495 39.406 39.000 -0.148 0.000 2.051 176 F HN 0.154 nan 8.300 nan 0.000 0.622 177 T N -0.907 113.533 114.554 -0.190 0.000 2.934 177 T HA 0.395 4.737 4.350 -0.015 0.000 0.283 177 T C 0.363 174.944 174.700 -0.198 0.000 1.005 177 T CA -0.187 61.818 62.100 -0.158 0.000 1.041 177 T CB 1.407 70.227 68.868 -0.079 0.000 1.042 177 T HN 0.514 nan 8.240 nan 0.000 0.505 178 N N -1.222 117.409 118.700 -0.115 0.000 2.776 178 N HA -0.177 4.554 4.740 -0.015 0.000 0.250 178 N C -1.044 174.420 175.510 -0.076 0.000 1.112 178 N CA 0.504 53.508 53.050 -0.077 0.000 0.733 178 N CB -1.858 36.588 38.487 -0.068 0.000 1.097 178 N HN 0.661 nan 8.380 nan 0.000 0.558 179 F N 1.584 121.399 119.950 -0.224 0.000 2.420 179 F HA 0.332 4.855 4.527 -0.007 0.000 0.352 179 F C 0.229 176.096 175.800 0.112 0.000 1.108 179 F CA -0.934 56.988 58.000 -0.130 0.000 1.162 179 F CB 0.721 39.622 39.000 -0.164 0.000 1.118 179 F HN -0.033 nan 8.300 nan 0.000 0.510 180 D N 8.843 128.814 120.400 -0.715 0.000 2.412 180 D HA 0.253 4.885 4.640 -0.015 0.000 0.224 180 D C -1.690 174.267 176.300 -0.572 0.000 1.093 180 D CA -2.406 51.351 54.000 -0.404 0.000 0.850 180 D CB 1.683 42.340 40.800 -0.239 0.000 1.046 180 D HN 0.305 nan 8.370 nan 0.000 0.507 181 P HA -0.112 nan 4.420 nan 0.000 0.222 181 P C 1.087 178.406 177.300 0.031 0.000 1.147 181 P CA 0.477 63.595 63.100 0.030 0.000 0.790 181 P CB 0.498 32.207 31.700 0.015 0.000 0.780 182 R N -0.137 120.392 120.500 0.048 0.000 2.159 182 R HA -0.042 4.290 4.340 -0.015 0.000 0.237 182 R C 2.565 178.870 176.300 0.008 0.000 1.131 182 R CA 1.333 57.471 56.100 0.062 0.000 0.982 182 R CB -1.074 29.250 30.300 0.041 0.000 0.868 182 R HN 0.255 nan 8.270 nan 0.000 0.453 183 G N 0.461 109.234 108.800 -0.045 0.000 2.559 183 G HA2 -0.141 3.811 3.960 -0.015 0.000 0.216 183 G HA3 -0.141 3.811 3.960 -0.015 0.000 0.216 183 G C 1.173 176.106 174.900 0.054 0.000 1.126 183 G CA 0.286 45.379 45.100 -0.011 0.000 0.778 183 G HN 0.195 nan 8.290 nan 0.000 0.543 184 L N -0.200 121.059 121.223 0.059 0.000 2.640 184 L HA 0.391 4.722 4.340 -0.015 0.000 0.230 184 L C 0.619 177.513 176.870 0.041 0.000 1.123 184 L CA -0.280 54.603 54.840 0.072 0.000 0.900 184 L CB 0.078 42.152 42.059 0.024 0.000 1.146 184 L HN 0.028 nan 8.230 nan 0.000 0.484 185 L N 1.740 122.981 121.223 0.031 0.000 2.350 185 L HA 0.323 4.654 4.340 -0.015 0.000 0.275 185 L C -1.808 175.068 176.870 0.011 0.000 1.099 185 L CA -1.831 53.019 54.840 0.016 0.000 0.808 185 L CB 0.634 42.699 42.059 0.009 0.000 1.149 185 L HN -0.134 nan 8.230 nan 0.000 0.442 186 P HA 0.051 nan 4.420 nan 0.000 0.275 186 P C 0.161 177.451 177.300 -0.016 0.000 1.266 186 P CA -0.449 62.650 63.100 -0.002 0.000 0.793 186 P CB 0.827 32.521 31.700 -0.009 0.000 1.074 187 E N -0.147 120.041 120.200 -0.020 0.000 2.046 187 E HA -0.070 4.271 4.350 -0.015 0.000 0.190 187 E C 0.465 177.041 176.600 -0.040 0.000 0.982 187 E CA 0.620 57.004 56.400 -0.027 0.000 0.800 187 E CB -0.028 29.657 29.700 -0.025 0.000 0.756 187 E HN 0.363 nan 8.360 nan 0.000 0.449 188 S N -0.509 115.158 115.700 -0.055 0.000 2.578 188 S HA 0.315 4.776 4.470 -0.015 0.000 0.283 188 S C 0.289 174.848 174.600 -0.068 0.000 1.195 188 S CA -0.698 57.458 58.200 -0.074 0.000 1.050 188 S CB 1.086 64.215 63.200 -0.117 0.000 1.012 188 S HN 0.322 nan 8.310 nan 0.000 0.511 189 L N 2.768 123.961 121.223 -0.050 0.000 2.965 189 L HA 0.326 4.658 4.340 -0.015 0.000 0.254 189 L C -0.303 176.606 176.870 0.066 0.000 1.220 189 L CA -0.277 54.560 54.840 -0.005 0.000 1.023 189 L CB 0.135 42.191 42.059 -0.005 0.000 1.355 189 L HN 0.549 nan 8.230 nan 0.000 0.545 190 D N 1.231 121.588 120.400 -0.071 0.000 2.424 190 D HA 0.229 4.860 4.640 -0.015 0.000 0.244 190 D C -0.461 175.769 176.300 -0.117 0.000 1.134 190 D CA 0.691 54.593 54.000 -0.164 0.000 0.881 190 D CB 0.907 41.418 40.800 -0.482 0.000 1.191 190 D HN 0.116 nan 8.370 nan 0.000 0.445 191 Y N -1.272 118.978 120.300 -0.084 0.000 2.655 191 Y HA 0.638 5.180 4.550 -0.014 0.000 0.336 191 Y C -1.433 174.449 175.900 -0.030 0.000 1.154 191 Y CA -1.444 56.605 58.100 -0.084 0.000 1.055 191 Y CB 1.149 39.604 38.460 -0.009 0.000 1.295 191 Y HN 0.234 nan 8.280 nan 0.000 0.465 192 W N 0.670 122.228 121.300 0.431 0.000 2.706 192 W HA 0.645 5.296 4.660 -0.016 0.000 0.346 192 W C -0.838 175.915 176.519 0.390 0.000 1.071 192 W CA -0.752 56.774 57.345 0.301 0.000 1.206 192 W CB 2.322 31.931 29.460 0.249 0.000 1.413 192 W HN 0.732 nan 8.180 nan 0.000 0.542 193 T N 2.287 117.182 114.554 0.568 0.000 2.932 193 T HA 0.625 4.966 4.350 -0.015 0.000 0.318 193 T C -1.787 173.173 174.700 0.433 0.000 1.265 193 T CA -0.240 62.121 62.100 0.435 0.000 1.036 193 T CB 1.335 70.411 68.868 0.346 0.000 1.209 193 T HN 0.333 nan 8.240 nan 0.000 0.484 194 Y N 1.477 121.912 120.300 0.224 0.000 2.656 194 Y HA 0.786 5.327 4.550 -0.016 0.000 0.334 194 Y C -3.302 172.730 175.900 0.219 0.000 1.179 194 Y CA -2.717 55.495 58.100 0.186 0.000 1.050 194 Y CB 0.492 39.047 38.460 0.159 0.000 1.308 194 Y HN 0.414 nan 8.280 nan 0.000 0.456 195 P HA 0.516 nan 4.420 nan 0.000 0.287 195 P C -0.336 177.024 177.300 0.100 0.000 1.294 195 P CA 0.345 63.463 63.100 0.030 0.000 0.776 195 P CB 1.575 33.337 31.700 0.103 0.000 0.889 196 G N 1.482 110.320 108.800 0.063 0.000 3.085 196 G HA2 0.681 4.632 3.960 -0.015 0.000 0.264 196 G HA3 0.681 4.632 3.960 -0.015 0.000 0.264 196 G C -0.949 174.109 174.900 0.263 0.000 1.206 196 G CA -0.463 44.822 45.100 0.308 0.000 0.809 196 G HN 0.593 nan 8.290 nan 0.000 0.592 197 S N -1.636 114.299 115.700 0.391 0.000 2.811 197 S HA 0.739 5.200 4.470 -0.015 0.000 0.311 197 S C -0.520 174.291 174.600 0.352 0.000 1.152 197 S CA -0.754 57.603 58.200 0.263 0.000 0.864 197 S CB 0.984 64.292 63.200 0.180 0.000 1.226 197 S HN 0.573 nan 8.310 nan 0.000 0.541 198 L N 1.551 122.887 121.223 0.189 0.000 2.452 198 L HA 0.288 4.619 4.340 -0.015 0.000 0.267 198 L C 1.516 178.518 176.870 0.220 0.000 1.188 198 L CA -0.493 54.470 54.840 0.206 0.000 0.821 198 L CB 1.131 43.242 42.059 0.086 0.000 1.102 198 L HN 0.765 nan 8.230 nan 0.000 0.470 199 V N -2.112 117.978 119.914 0.294 0.000 3.649 199 V HA 0.096 4.208 4.120 -0.015 0.000 0.275 199 V C 0.747 176.965 176.094 0.206 0.000 1.281 199 V CA 0.591 63.048 62.300 0.261 0.000 1.143 199 V CB -0.318 31.663 31.823 0.265 0.000 0.892 199 V HN 0.883 nan 8.190 nan 0.000 0.441 200 T N -2.957 111.578 114.554 -0.031 0.000 2.916 200 T HA 0.684 5.025 4.350 -0.015 0.000 0.292 200 T C -3.208 170.933 174.700 -0.931 0.000 1.064 200 T CA -2.339 59.401 62.100 -0.600 0.000 1.011 200 T CB 1.953 70.550 68.868 -0.451 0.000 1.152 200 T HN 0.068 nan 8.240 nan 0.000 0.510 201 P HA 0.102 nan 4.420 nan 0.000 0.267 201 P C -1.554 175.136 177.300 -1.016 0.000 1.195 201 P CA -0.957 61.082 63.100 -1.767 0.000 0.773 201 P CB 0.000 29.924 31.700 -2.961 0.000 0.837 202 P HA -0.095 nan 4.420 nan 0.000 0.234 202 P C 0.369 177.431 177.300 -0.396 0.000 1.162 202 P CA 0.723 63.482 63.100 -0.569 0.000 0.759 202 P CB -0.258 31.347 31.700 -0.158 0.000 0.813 203 L N -3.017 117.977 121.223 -0.382 0.000 3.839 203 L HA -0.200 4.131 4.340 -0.015 0.000 0.416 203 L C 0.454 177.292 176.870 -0.054 0.000 1.195 203 L CA -0.015 54.716 54.840 -0.181 0.000 0.946 203 L CB -2.309 39.654 42.059 -0.160 0.000 1.891 203 L HN 0.085 nan 8.230 nan 0.000 0.963 204 L N 0.989 122.173 121.223 -0.065 0.000 2.499 204 L HA -0.003 4.328 4.340 -0.015 0.000 0.273 204 L C 1.300 178.167 176.870 -0.004 0.000 1.195 204 L CA 0.399 55.218 54.840 -0.035 0.000 0.882 204 L CB 0.208 42.227 42.059 -0.068 0.000 1.133 204 L HN 0.188 nan 8.230 nan 0.000 0.483 205 E N 3.049 123.256 120.200 0.010 0.000 2.148 205 E HA 0.033 4.374 4.350 -0.015 0.000 0.308 205 E C 0.444 177.047 176.600 0.005 0.000 1.278 205 E CA -0.210 56.210 56.400 0.034 0.000 1.368 205 E CB 0.021 29.750 29.700 0.048 0.000 1.229 205 E HN 0.745 nan 8.360 nan 0.000 0.494 206 C N -1.503 117.785 119.300 -0.020 0.000 3.491 206 C HA 0.363 4.814 4.460 -0.015 0.000 0.298 206 C C 0.575 175.528 174.990 -0.061 0.000 1.424 206 C CA -0.596 58.393 59.018 -0.049 0.000 1.772 206 C CB -0.789 26.893 27.740 -0.096 0.000 2.447 206 C HN 0.135 nan 8.230 nan 0.000 0.670 207 V N 2.121 121.975 119.914 -0.100 0.000 2.532 207 V HA 0.491 4.602 4.120 -0.015 0.000 0.295 207 V C 0.097 176.020 176.094 -0.285 0.000 1.041 207 V CA 0.352 62.492 62.300 -0.266 0.000 0.926 207 V CB 1.726 33.248 31.823 -0.502 0.000 0.992 207 V HN 0.427 nan 8.190 nan 0.000 0.457 208 T N 3.934 118.280 114.554 -0.347 0.000 2.770 208 T HA 0.331 4.672 4.350 -0.015 0.000 0.297 208 T C -0.616 173.832 174.700 -0.419 0.000 0.997 208 T CA -0.085 61.838 62.100 -0.295 0.000 0.949 208 T CB 0.188 68.914 68.868 -0.237 0.000 0.941 208 T HN 0.580 nan 8.240 nan 0.000 0.457 209 W N 3.689 124.772 121.300 -0.361 0.000 2.287 209 W HA 0.562 5.211 4.660 -0.019 0.000 0.313 209 W C 0.012 176.414 176.519 -0.195 0.000 1.267 209 W CA -0.799 56.345 57.345 -0.336 0.000 1.201 209 W CB 0.609 29.692 29.460 -0.627 0.000 1.196 209 W HN 0.466 nan 8.180 nan 0.000 0.536 210 I N 5.049 125.708 120.570 0.148 0.000 2.521 210 I HA 0.176 4.337 4.170 -0.015 0.000 0.277 210 I C -0.872 175.335 176.117 0.149 0.000 1.054 210 I CA -0.848 60.482 61.300 0.050 0.000 1.117 210 I CB 0.687 38.547 38.000 -0.234 0.000 1.217 210 I HN -0.075 nan 8.210 nan 0.000 0.469 211 V N 6.419 126.484 119.914 0.252 0.000 2.347 211 V HA 0.392 4.504 4.120 -0.015 0.000 0.280 211 V C 0.406 176.650 176.094 0.250 0.000 1.021 211 V CA -0.604 61.803 62.300 0.178 0.000 0.847 211 V CB 1.381 33.293 31.823 0.147 0.000 0.990 211 V HN 0.490 nan 8.190 nan 0.000 0.444 212 L N 3.969 125.244 121.223 0.087 0.000 2.426 212 L HA 0.307 4.638 4.340 -0.015 0.000 0.271 212 L C 1.664 178.581 176.870 0.079 0.000 1.169 212 L CA -0.119 54.747 54.840 0.043 0.000 0.836 212 L CB 0.517 42.571 42.059 -0.008 0.000 1.112 212 L HN 0.691 nan 8.230 nan 0.000 0.465 213 K N 1.863 122.154 120.400 -0.181 0.000 2.031 213 K HA -0.088 4.223 4.320 -0.015 0.000 0.205 213 K C 0.682 177.279 176.600 -0.004 0.000 1.049 213 K CA 0.931 57.045 56.287 -0.288 0.000 0.939 213 K CB 0.222 32.191 32.500 -0.885 0.000 0.717 213 K HN 0.632 nan 8.250 nan 0.000 0.438 214 E N 2.242 122.396 120.200 -0.077 0.000 2.180 214 E HA 0.135 4.476 4.350 -0.015 0.000 0.283 214 E C -2.416 174.204 176.600 0.034 0.000 1.061 214 E CA -2.608 53.779 56.400 -0.023 0.000 0.861 214 E CB 0.995 30.655 29.700 -0.067 0.000 1.056 214 E HN 0.096 nan 8.360 nan 0.000 0.407 215 P HA 0.180 nan 4.420 nan 0.000 0.276 215 P C -0.386 176.944 177.300 0.050 0.000 1.244 215 P CA -0.281 62.844 63.100 0.042 0.000 0.801 215 P CB 0.663 32.338 31.700 -0.042 0.000 1.006 216 I N -1.689 118.920 120.570 0.065 0.000 2.607 216 I HA 0.680 4.841 4.170 -0.015 0.000 0.305 216 I C -0.099 176.068 176.117 0.084 0.000 0.995 216 I CA -0.896 60.446 61.300 0.070 0.000 1.148 216 I CB 1.998 40.044 38.000 0.078 0.000 1.323 216 I HN 0.277 nan 8.210 nan 0.000 0.461 217 S N 4.254 119.996 115.700 0.069 0.000 2.549 217 S HA 0.852 5.313 4.470 -0.015 0.000 0.297 217 S C -0.347 174.279 174.600 0.044 0.000 1.115 217 S CA -0.485 57.752 58.200 0.062 0.000 1.059 217 S CB 1.766 64.997 63.200 0.052 0.000 1.046 217 S HN 1.130 nan 8.310 nan 0.000 0.506 218 V N -0.536 119.389 119.914 0.019 0.000 3.007 218 V HA 0.894 5.005 4.120 -0.015 0.000 0.311 218 V C -0.031 176.040 176.094 -0.038 0.000 1.120 218 V CA -0.662 61.624 62.300 -0.023 0.000 0.980 218 V CB 1.316 33.090 31.823 -0.081 0.000 1.033 218 V HN 1.237 nan 8.190 nan 0.000 0.429 219 S N 1.239 116.908 115.700 -0.051 0.000 2.632 219 S HA 0.327 4.788 4.470 -0.015 0.000 0.267 219 S C 1.477 176.029 174.600 -0.081 0.000 1.276 219 S CA 0.285 58.456 58.200 -0.048 0.000 0.998 219 S CB 1.289 64.467 63.200 -0.037 0.000 0.953 219 S HN 1.974 nan 8.310 nan 0.000 0.547 220 S N 0.983 116.647 115.700 -0.060 0.000 2.399 220 S HA -0.173 4.289 4.470 -0.015 0.000 0.231 220 S C 1.687 176.235 174.600 -0.085 0.000 1.022 220 S CA 1.311 59.472 58.200 -0.065 0.000 0.983 220 S CB -0.825 62.353 63.200 -0.036 0.000 0.803 220 S HN 0.815 nan 8.310 nan 0.000 0.480 221 E N 1.364 121.521 120.200 -0.072 0.000 2.106 221 E HA -0.180 4.161 4.350 -0.015 0.000 0.192 221 E C 2.156 178.692 176.600 -0.107 0.000 0.984 221 E CA 1.035 57.392 56.400 -0.071 0.000 0.806 221 E CB -0.775 28.897 29.700 -0.047 0.000 0.750 221 E HN 0.726 nan 8.360 nan 0.000 0.458 222 Q N 0.734 120.450 119.800 -0.141 0.000 1.990 222 Q HA -0.060 4.271 4.340 -0.015 0.000 0.200 222 Q C 2.473 178.235 176.000 -0.397 0.000 0.980 222 Q CA 1.490 57.170 55.803 -0.205 0.000 0.832 222 Q CB -0.270 28.357 28.738 -0.185 0.000 0.897 222 Q HN 0.187 nan 8.270 nan 0.000 0.427 223 V N 1.137 120.758 119.914 -0.488 0.000 2.490 223 V HA -0.228 3.883 4.120 -0.015 0.000 0.250 223 V C 2.031 177.885 176.094 -0.399 0.000 1.061 223 V CA 1.309 63.188 62.300 -0.702 0.000 1.064 223 V CB -0.331 31.217 31.823 -0.458 0.000 0.670 223 V HN 0.347 nan 8.190 nan 0.000 0.461 224 L N -0.385 120.714 121.223 -0.207 0.000 2.042 224 L HA -0.223 4.108 4.340 -0.015 0.000 0.210 224 L C 2.674 179.499 176.870 -0.075 0.000 1.076 224 L CA 2.046 56.829 54.840 -0.095 0.000 0.749 224 L CB -0.500 41.522 42.059 -0.062 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 K N -0.951 119.393 120.400 -0.094 0.000 2.211 225 K HA -0.146 4.165 4.320 -0.015 0.000 0.203 225 K C 2.024 178.596 176.600 -0.046 0.000 1.050 225 K CA 1.028 57.277 56.287 -0.062 0.000 0.945 225 K CB -0.136 32.322 32.500 -0.069 0.000 0.732 225 K HN 0.114 nan 8.250 nan 0.000 0.451 226 F N 1.568 121.266 119.950 -0.419 0.000 2.134 226 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 226 F C 2.069 177.655 175.800 -0.357 0.000 1.097 226 F CA 1.171 58.746 58.000 -0.709 0.000 1.264 226 F CB -0.511 37.688 39.000 -1.336 0.000 1.001 226 F HN -0.065 nan 8.300 nan 0.000 0.479 227 R N 0.086 120.628 120.500 0.070 0.000 2.328 227 R HA -0.072 4.259 4.340 -0.015 0.000 0.207 227 R C 1.566 177.947 176.300 0.136 0.000 1.056 227 R CA 0.572 56.818 56.100 0.243 0.000 1.016 227 R CB -0.223 30.187 30.300 0.183 0.000 0.872 227 R HN 0.268 nan 8.270 nan 0.000 0.471 228 K N 0.060 120.491 120.400 0.051 0.000 2.404 228 K HA 0.065 4.376 4.320 -0.015 0.000 0.194 228 K C -0.065 176.531 176.600 -0.007 0.000 1.023 228 K CA -0.046 56.248 56.287 0.011 0.000 1.094 228 K CB 0.284 32.772 32.500 -0.021 0.000 0.841 228 K HN -0.060 nan 8.250 nan 0.000 0.523 229 L N 1.390 122.619 121.223 0.010 0.000 2.453 229 L HA 0.092 4.423 4.340 -0.015 0.000 0.261 229 L C -0.006 176.836 176.870 -0.047 0.000 1.179 229 L CA 0.380 55.211 54.840 -0.016 0.000 0.813 229 L CB 0.525 42.616 42.059 0.053 0.000 1.110 229 L HN 0.078 nan 8.230 nan 0.000 0.466 230 N N 0.943 119.608 118.700 -0.058 0.000 2.314 230 N HA 0.271 5.002 4.740 -0.015 0.000 0.304 230 N C 0.020 175.509 175.510 -0.034 0.000 1.073 230 N CA -0.620 52.403 53.050 -0.045 0.000 0.822 230 N CB 1.479 39.970 38.487 0.007 0.000 1.280 230 N HN 0.348 nan 8.380 nan 0.000 0.489 231 F N 0.627 120.604 119.950 0.044 0.000 2.234 231 F HA -0.039 4.458 4.527 -0.051 0.000 0.296 231 F C 1.708 177.506 175.800 -0.003 0.000 1.089 231 F CA 0.280 58.294 58.000 0.023 0.000 1.343 231 F CB -0.222 38.795 39.000 0.029 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.940 119.759 118.700 0.198 0.000 2.371 232 N HA 0.118 4.849 4.740 -0.015 0.000 0.243 232 N C 0.398 175.941 175.510 0.055 0.000 1.287 232 N CA 0.419 53.531 53.050 0.103 0.000 0.911 232 N CB 0.635 39.171 38.487 0.083 0.000 1.142 232 N HN 0.121 nan 8.380 nan 0.000 0.451 233 G N -0.675 108.143 108.800 0.031 0.000 2.504 233 G HA2 0.138 4.089 3.960 -0.015 0.000 0.288 233 G HA3 0.138 4.089 3.960 -0.015 0.000 0.288 233 G C -0.492 174.413 174.900 0.008 0.000 1.182 233 G CA -0.609 44.498 45.100 0.012 0.000 0.894 233 G HN 0.747 nan 8.290 nan 0.000 0.521 234 E N -0.413 119.787 120.200 -0.000 0.000 2.465 234 E HA 0.328 4.669 4.350 -0.015 0.000 0.260 234 E C 1.220 177.819 176.600 -0.000 0.000 0.980 234 E CA 0.991 57.389 56.400 -0.002 0.000 0.927 234 E CB 0.041 29.736 29.700 -0.008 0.000 0.934 234 E HN 1.063 nan 8.360 nan 0.000 0.459 235 G N 3.600 112.401 108.800 0.001 0.000 2.149 235 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.235 235 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.235 235 G C -0.280 174.623 174.900 0.005 0.000 1.018 235 G CA 0.377 45.478 45.100 0.002 0.000 0.728 235 G HN 0.579 nan 8.290 nan 0.000 0.508 236 E N 0.456 120.662 120.200 0.010 0.000 2.263 236 E HA 0.503 4.844 4.350 -0.015 0.000 0.264 236 E C -2.386 174.227 176.600 0.021 0.000 0.923 236 E CA -2.253 54.155 56.400 0.014 0.000 0.802 236 E CB 1.774 31.485 29.700 0.017 0.000 1.228 236 E HN 0.126 nan 8.360 nan 0.000 0.417 237 P HA -0.079 nan 4.420 nan 0.000 0.262 237 P C -0.667 176.659 177.300 0.043 0.000 1.182 237 P CA 0.414 63.531 63.100 0.029 0.000 0.761 237 P CB 0.480 32.197 31.700 0.027 0.000 0.795 238 E N 2.205 122.431 120.200 0.043 0.000 2.290 238 E HA 0.047 4.388 4.350 -0.015 0.000 0.277 238 E C -0.417 176.230 176.600 0.079 0.000 1.035 238 E CA -0.175 56.257 56.400 0.054 0.000 0.873 238 E CB 0.385 30.110 29.700 0.041 0.000 1.029 238 E HN 0.382 nan 8.360 nan 0.000 0.419 239 E N 5.504 125.771 120.200 0.112 0.000 2.186 239 E HA 0.194 4.535 4.350 -0.015 0.000 0.255 239 E C -0.806 175.895 176.600 0.168 0.000 0.881 239 E CA -0.587 55.923 56.400 0.184 0.000 0.752 239 E CB 0.767 30.629 29.700 0.269 0.000 1.176 239 E HN 0.567 nan 8.360 nan 0.000 0.421 240 L N 4.067 125.359 121.223 0.114 0.000 2.490 240 L HA 0.134 4.466 4.340 -0.015 0.000 0.274 240 L C 0.827 177.602 176.870 -0.158 0.000 1.201 240 L CA 0.414 55.265 54.840 0.018 0.000 0.869 240 L CB 0.437 42.534 42.059 0.064 0.000 1.123 240 L HN 0.566 nan 8.230 nan 0.000 0.484 241 M N 5.833 125.202 119.600 -0.386 0.000 2.383 241 M HA 0.332 4.803 4.480 -0.015 0.000 0.337 241 M C -0.844 175.280 176.300 -0.294 0.000 1.422 241 M CA -0.304 54.430 55.300 -0.943 0.000 1.333 241 M CB -0.039 32.188 32.600 -0.621 0.000 1.488 241 M HN 0.455 nan 8.290 nan 0.000 0.454 242 V N 1.052 120.805 119.914 -0.268 0.000 3.087 242 V HA 0.526 4.638 4.120 -0.015 0.000 0.306 242 V C -0.486 175.576 176.094 -0.053 0.000 1.187 242 V CA -1.033 61.236 62.300 -0.052 0.000 0.999 242 V CB 1.955 33.878 31.823 0.168 0.000 1.049 242 V HN 0.755 nan 8.190 nan 0.000 0.431 243 D N 2.385 122.775 120.400 -0.015 0.000 2.697 243 D HA -0.156 4.475 4.640 -0.015 0.000 0.238 243 D C 0.210 176.222 176.300 -0.481 0.000 1.152 243 D CA 1.423 55.397 54.000 -0.044 0.000 0.666 243 D CB -0.879 39.891 40.800 -0.050 0.000 1.037 243 D HN 1.060 nan 8.370 nan 0.000 0.423 244 N N 0.425 118.822 118.700 -0.504 0.000 2.994 244 N HA 0.103 4.834 4.740 -0.015 0.000 0.306 244 N C 0.011 175.214 175.510 -0.511 0.000 1.348 244 N CA -0.583 51.779 53.050 -1.148 0.000 1.109 244 N CB -0.387 37.679 38.487 -0.702 0.000 1.415 244 N HN 0.481 nan 8.380 nan 0.000 0.529 245 W N -0.575 120.571 121.300 -0.257 0.000 2.902 245 W HA 0.583 5.234 4.660 -0.014 0.000 0.346 245 W C -0.804 175.857 176.519 0.236 0.000 1.139 245 W CA -1.048 56.354 57.345 0.096 0.000 1.139 245 W CB 0.960 30.464 29.460 0.074 0.000 1.439 245 W HN -0.123 nan 8.180 nan 0.000 0.558 246 R N 2.285 123.087 120.500 0.503 0.000 2.514 246 R HA 0.456 4.787 4.340 -0.015 0.000 0.301 246 R C -2.441 174.057 176.300 0.330 0.000 0.962 246 R CA -1.786 54.472 56.100 0.262 0.000 0.882 246 R CB 1.844 32.273 30.300 0.215 0.000 1.143 246 R HN 0.059 nan 8.270 nan 0.000 0.452 247 P HA -0.036 nan 4.420 nan 0.000 0.265 247 P C -0.922 176.427 177.300 0.082 0.000 1.187 247 P CA 0.105 63.320 63.100 0.191 0.000 0.766 247 P CB 0.609 32.347 31.700 0.064 0.000 0.820 248 A N 3.601 126.450 122.820 0.049 0.000 2.531 248 A HA 0.105 4.416 4.320 -0.015 0.000 0.236 248 A C 0.415 177.980 177.584 -0.032 0.000 1.062 248 A CA 0.143 52.161 52.037 -0.030 0.000 0.760 248 A CB -0.231 18.736 19.000 -0.055 0.000 0.995 248 A HN 0.460 nan 8.150 nan 0.000 0.501 249 Q N 0.869 120.640 119.800 -0.048 0.000 2.204 249 Q HA 0.472 4.803 4.340 -0.015 0.000 0.254 249 Q C -2.523 173.452 176.000 -0.041 0.000 0.981 249 Q CA -2.038 53.747 55.803 -0.029 0.000 0.897 249 Q CB 0.073 28.811 28.738 0.000 0.000 1.273 249 Q HN 0.493 nan 8.270 nan 0.000 0.464 250 P HA 0.006 nan 4.420 nan 0.000 0.267 250 P C 0.439 177.724 177.300 -0.025 0.000 1.205 250 P CA -0.217 62.866 63.100 -0.028 0.000 0.765 250 P CB 0.481 32.171 31.700 -0.016 0.000 0.828 251 L N 3.669 124.867 121.223 -0.043 0.000 2.156 251 L HA -0.015 4.316 4.340 -0.015 0.000 0.208 251 L C 0.516 177.387 176.870 0.001 0.000 1.095 251 L CA 1.212 56.025 54.840 -0.045 0.000 0.770 251 L CB -1.162 40.848 42.059 -0.081 0.000 0.914 251 L HN 0.394 nan 8.230 nan 0.000 0.439 252 K N 1.611 122.011 120.400 -0.001 0.000 3.730 252 K HA -0.333 3.978 4.320 -0.015 0.000 0.276 252 K C 0.806 177.420 176.600 0.022 0.000 0.904 252 K CA 0.708 57.002 56.287 0.012 0.000 0.741 252 K CB -1.897 30.616 32.500 0.022 0.000 1.542 252 K HN 0.889 nan 8.250 nan 0.000 0.446 253 N N -2.301 116.409 118.700 0.016 0.000 2.077 253 N HA -0.289 4.442 4.740 -0.015 0.000 0.205 253 N C -0.252 175.278 175.510 0.035 0.000 1.390 253 N CA 1.038 54.102 53.050 0.024 0.000 3.469 253 N CB -0.887 37.617 38.487 0.028 0.000 0.768 253 N HN 0.385 nan 8.380 nan 0.000 0.384 254 R N 2.055 122.586 120.500 0.051 0.000 2.705 254 R HA -0.019 4.312 4.340 -0.015 0.000 0.264 254 R C 0.090 176.425 176.300 0.059 0.000 0.988 254 R CA 1.047 57.195 56.100 0.081 0.000 1.103 254 R CB 0.114 30.495 30.300 0.134 0.000 0.950 254 R HN 0.450 nan 8.270 nan 0.000 0.427 255 Q N 1.956 121.806 119.800 0.083 0.000 2.353 255 Q HA 0.363 4.694 4.340 -0.015 0.000 0.268 255 Q C -1.089 174.976 176.000 0.108 0.000 1.045 255 Q CA -0.653 55.190 55.803 0.067 0.000 0.811 255 Q CB 1.451 30.224 28.738 0.058 0.000 1.305 255 Q HN 0.495 nan 8.270 nan 0.000 0.447 256 I N 3.848 124.463 120.570 0.074 0.000 2.315 256 I HA 0.296 4.457 4.170 -0.015 0.000 0.291 256 I C -0.323 175.876 176.117 0.137 0.000 1.006 256 I CA -0.377 60.996 61.300 0.121 0.000 1.265 256 I CB 1.088 39.094 38.000 0.011 0.000 1.387 256 I HN 0.366 nan 8.210 nan 0.000 0.475 257 K N 5.089 125.599 120.400 0.183 0.000 2.123 257 K HA 0.791 5.102 4.320 -0.015 0.000 0.259 257 K C -0.567 176.117 176.600 0.139 0.000 0.960 257 K CA -0.623 55.731 56.287 0.112 0.000 0.872 257 K CB 2.090 34.627 32.500 0.061 0.000 1.079 257 K HN 0.659 nan 8.250 nan 0.000 0.440 258 A N 0.676 123.480 122.820 -0.026 0.000 2.350 258 A HA 0.320 4.631 4.320 -0.015 0.000 0.324 258 A C 0.514 177.862 177.584 -0.392 0.000 1.118 258 A CA -0.670 51.206 52.037 -0.268 0.000 0.783 258 A CB 1.096 19.777 19.000 -0.533 0.000 1.236 258 A HN 0.764 nan 8.150 nan 0.000 0.457 259 S N 0.559 115.954 115.700 -0.509 0.000 2.575 259 S HA 0.368 4.829 4.470 -0.015 0.000 0.215 259 S C 0.192 174.821 174.600 0.049 0.000 0.966 259 S CA 0.233 58.171 58.200 -0.437 0.000 0.911 259 S CB -0.771 61.856 63.200 -0.956 0.000 0.780 259 S HN 1.120 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.986 119.950 0.061 0.000 2.286 260 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 260 F CA 0.000 58.034 58.000 0.057 0.000 1.383 260 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574