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 2vht_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQAL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXXXXXX XXQTVIKNDE LESVLRRLT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 I N -0.537 119.961 120.570 -0.120 0.000 2.638 2 I HA 0.492 4.663 4.170 0.001 0.000 0.286 2 I C -0.759 175.184 176.117 -0.291 0.000 1.088 2 I CA -0.116 61.132 61.300 -0.088 0.000 1.397 2 I CB 0.572 38.544 38.000 -0.046 0.000 1.414 2 I HN 0.543 nan 8.210 nan 0.000 0.566 3 H N 5.539 124.566 119.070 -0.072 0.000 2.637 3 H HA 0.575 5.132 4.556 0.001 0.000 0.363 3 H C -0.971 174.100 175.328 -0.428 0.000 1.131 3 H CA -0.663 55.235 56.048 -0.250 0.000 1.183 3 H CB 2.456 32.061 29.762 -0.261 0.000 1.637 3 H HN 0.499 nan 8.280 nan 0.000 0.531 4 L N 3.289 124.266 121.223 -0.409 0.000 2.317 4 L HA 0.383 4.723 4.340 0.001 0.000 0.281 4 L C -1.057 175.530 176.870 -0.471 0.000 1.024 4 L CA -0.701 53.946 54.840 -0.322 0.000 0.810 4 L CB 0.838 42.813 42.059 -0.140 0.000 1.240 4 L HN 0.463 nan 8.230 nan 0.000 0.427 5 Y N 0.102 120.465 120.300 0.105 0.000 2.545 5 Y HA 0.485 5.036 4.550 0.001 0.000 0.348 5 Y C -0.399 175.548 175.900 0.079 0.000 1.002 5 Y CA -1.308 56.865 58.100 0.122 0.000 1.039 5 Y CB 1.802 40.382 38.460 0.200 0.000 1.271 5 Y HN 0.629 nan 8.280 nan 0.000 0.467 6 D N -0.471 120.087 120.400 0.264 0.000 2.654 6 D HA 0.617 5.257 4.640 0.001 0.000 0.255 6 D C 0.798 177.203 176.300 0.175 0.000 1.101 6 D CA -0.494 53.602 54.000 0.159 0.000 1.116 6 D CB 0.807 41.670 40.800 0.104 0.000 1.348 6 D HN 0.564 nan 8.370 nan 0.000 0.609 7 A N 0.136 123.020 122.820 0.106 0.000 1.884 7 A HA -0.293 4.027 4.320 0.001 0.000 0.219 7 A C 1.841 179.514 177.584 0.148 0.000 1.197 7 A CA 2.226 54.327 52.037 0.108 0.000 0.637 7 A CB -0.960 18.076 19.000 0.060 0.000 0.827 7 A HN 0.592 nan 8.150 nan 0.000 0.450 8 K N 0.037 120.506 120.400 0.115 0.000 2.002 8 K HA -0.120 4.201 4.320 0.001 0.000 0.209 8 K C 2.501 179.171 176.600 0.115 0.000 1.048 8 K CA 1.764 58.108 56.287 0.095 0.000 0.930 8 K CB -0.276 32.265 32.500 0.069 0.000 0.714 8 K HN 0.671 nan 8.250 nan 0.000 0.438 9 S N 0.630 116.426 115.700 0.161 0.000 2.383 9 S HA -0.154 4.317 4.470 0.001 0.000 0.227 9 S C 1.961 176.696 174.600 0.224 0.000 1.026 9 S CA 0.743 59.060 58.200 0.196 0.000 0.981 9 S CB -0.575 62.768 63.200 0.239 0.000 0.818 9 S HN 0.305 nan 8.310 nan 0.000 0.472 10 F N 3.144 123.147 119.950 0.089 0.000 2.102 10 F HA 0.082 4.609 4.527 0.001 0.000 0.298 10 F C 2.575 178.316 175.800 -0.098 0.000 1.105 10 F CA 0.945 58.874 58.000 -0.120 0.000 1.239 10 F CB -0.920 37.984 39.000 -0.158 0.000 0.991 10 F HN 0.278 nan 8.300 nan 0.000 0.474 11 A N 0.932 123.774 122.820 0.036 0.000 1.986 11 A HA -0.267 4.053 4.320 0.001 0.000 0.220 11 A C 2.219 179.719 177.584 -0.139 0.000 1.171 11 A CA 2.142 54.148 52.037 -0.052 0.000 0.640 11 A CB -0.906 18.117 19.000 0.038 0.000 0.811 11 A HN 0.623 nan 8.150 nan 0.000 0.451 12 K N -0.798 119.545 120.400 -0.095 0.000 2.361 12 K HA 0.131 4.451 4.320 0.001 0.000 0.196 12 K C 1.726 178.254 176.600 -0.120 0.000 1.039 12 K CA 0.812 57.050 56.287 -0.081 0.000 1.001 12 K CB -0.310 32.176 32.500 -0.023 0.000 0.795 12 K HN 0.299 nan 8.250 nan 0.000 0.495 13 L N 2.013 123.116 121.223 -0.200 0.000 2.005 13 L HA -0.060 4.280 4.340 0.001 0.000 0.207 13 L C 2.397 179.088 176.870 -0.299 0.000 1.072 13 L CA 1.436 56.127 54.840 -0.247 0.000 0.744 13 L CB -0.322 41.525 42.059 -0.354 0.000 0.895 13 L HN 0.069 nan 8.230 nan 0.000 0.433 14 R N 0.130 120.358 120.500 -0.453 0.000 2.083 14 R HA -0.137 4.204 4.340 0.001 0.000 0.237 14 R C 2.242 178.462 176.300 -0.134 0.000 1.137 14 R CA 1.511 57.416 56.100 -0.324 0.000 0.951 14 R CB -1.413 28.658 30.300 -0.382 0.000 0.851 14 R HN 0.567 nan 8.270 nan 0.000 0.434 15 A N 1.062 123.801 122.820 -0.135 0.000 1.917 15 A HA -0.176 4.145 4.320 0.001 0.000 0.219 15 A C 2.389 179.968 177.584 -0.008 0.000 1.182 15 A CA 2.275 54.269 52.037 -0.071 0.000 0.633 15 A CB -0.617 18.336 19.000 -0.079 0.000 0.819 15 A HN 0.408 nan 8.150 nan 0.000 0.448 16 A N -1.219 121.575 122.820 -0.045 0.000 1.929 16 A HA -0.114 4.206 4.320 0.001 0.000 0.216 16 A C 2.106 179.669 177.584 -0.035 0.000 1.176 16 A CA 1.457 53.473 52.037 -0.036 0.000 0.628 16 A CB -0.469 18.494 19.000 -0.062 0.000 0.816 16 A HN 0.642 nan 8.150 nan 0.000 0.444 17 Q N -1.921 117.845 119.800 -0.057 0.000 2.084 17 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 17 Q C 1.972 177.996 176.000 0.041 0.000 0.978 17 Q CA 1.791 57.559 55.803 -0.059 0.000 0.844 17 Q CB -0.351 28.329 28.738 -0.097 0.000 0.898 17 Q HN 0.811 nan 8.270 nan 0.000 0.426 18 Y N 0.920 121.216 120.300 -0.007 0.000 2.114 18 Y HA -0.275 4.276 4.550 0.000 0.000 0.284 18 Y C 2.266 178.263 175.900 0.163 0.000 1.143 18 Y CA 1.493 59.664 58.100 0.119 0.000 1.135 18 Y CB -0.451 38.044 38.460 0.058 0.000 0.980 18 Y HN 0.102 nan 8.280 nan 0.000 0.499 19 A N 0.490 123.484 122.820 0.290 0.000 1.948 19 A HA -0.232 4.089 4.320 0.001 0.000 0.220 19 A C 2.399 180.016 177.584 0.054 0.000 1.177 19 A CA 2.114 54.252 52.037 0.168 0.000 0.636 19 A CB -1.570 17.489 19.000 0.098 0.000 0.815 19 A HN 0.629 nan 8.150 nan 0.000 0.449 20 A N -2.049 120.772 122.820 0.002 0.000 2.024 20 A HA 0.005 4.325 4.320 0.001 0.000 0.220 20 A C 1.962 179.527 177.584 -0.033 0.000 1.164 20 A CA 1.715 53.711 52.037 -0.068 0.000 0.643 20 A CB -0.478 18.419 19.000 -0.171 0.000 0.806 20 A HN 0.759 nan 8.150 nan 0.000 0.451 21 F N -1.755 118.078 119.950 -0.194 0.000 2.453 21 F HA 0.161 4.688 4.527 0.001 0.000 0.284 21 F C 2.316 177.921 175.800 -0.326 0.000 1.065 21 F CA 0.928 58.754 58.000 -0.290 0.000 1.411 21 F CB 0.057 38.800 39.000 -0.429 0.000 1.131 21 F HN 0.266 nan 8.300 nan 0.000 0.582 22 H N -0.956 118.000 119.070 -0.189 0.000 2.448 22 H HA 0.036 4.592 4.556 0.001 0.000 0.292 22 H C 1.978 177.210 175.328 -0.159 0.000 1.035 22 H CA 1.992 57.893 56.048 -0.246 0.000 1.349 22 H CB -0.130 29.445 29.762 -0.312 0.000 1.425 22 H HN 0.387 nan 8.280 nan 0.000 0.539 23 T N -2.594 111.977 114.554 0.028 0.000 2.987 23 T HA 0.040 4.390 4.350 0.001 0.000 0.248 23 T C 0.534 175.228 174.700 -0.010 0.000 0.997 23 T CA -0.376 61.740 62.100 0.026 0.000 1.013 23 T CB 0.218 69.133 68.868 0.079 0.000 1.077 23 T HN -0.127 nan 8.240 nan 0.000 0.483 24 D N 2.817 123.206 120.400 -0.018 0.000 2.419 24 D HA 0.475 5.115 4.640 0.001 0.000 0.236 24 D C 0.365 176.656 176.300 -0.015 0.000 1.165 24 D CA 0.313 54.311 54.000 -0.003 0.000 0.882 24 D CB 0.665 41.472 40.800 0.012 0.000 1.201 24 D HN 0.617 nan 8.370 nan 0.000 0.443 25 A N 2.981 125.809 122.820 0.013 0.000 2.524 25 A HA 0.281 4.602 4.320 0.001 0.000 0.250 25 A C -2.098 175.498 177.584 0.020 0.000 1.078 25 A CA -0.903 51.142 52.037 0.014 0.000 0.761 25 A CB -0.284 18.734 19.000 0.030 0.000 1.012 25 A HN 0.305 nan 8.150 nan 0.000 0.500 26 P HA 0.229 nan 4.420 nan 0.000 0.263 26 P C 1.073 178.405 177.300 0.053 0.000 1.195 26 P CA 1.846 64.951 63.100 0.008 0.000 0.762 26 P CB 0.623 32.323 31.700 -0.001 0.000 0.799 27 G N 2.638 111.490 108.800 0.087 0.000 2.176 27 G HA2 -0.311 3.649 3.960 0.001 0.000 0.253 27 G HA3 -0.311 3.649 3.960 0.001 0.000 0.253 27 G C 1.209 176.224 174.900 0.193 0.000 0.979 27 G CA 0.570 45.746 45.100 0.126 0.000 0.641 27 G HN 0.568 nan 8.290 nan 0.000 0.530 28 S N -1.289 114.516 115.700 0.175 0.000 2.414 28 S HA -0.017 4.454 4.470 0.001 0.000 0.227 28 S C 1.852 176.593 174.600 0.235 0.000 1.022 28 S CA 1.205 59.508 58.200 0.172 0.000 0.958 28 S CB -0.495 62.783 63.200 0.129 0.000 0.797 28 S HN 0.742 nan 8.310 nan 0.000 0.493 29 W N 1.475 122.833 121.300 0.097 0.000 2.381 29 W HA -0.130 4.530 4.660 0.000 0.000 0.301 29 W C 1.827 178.427 176.519 0.134 0.000 1.205 29 W CA 0.892 58.301 57.345 0.106 0.000 1.285 29 W CB -0.445 29.063 29.460 0.080 0.000 1.133 29 W HN 0.379 nan 8.180 nan 0.000 0.521 30 F N 2.382 122.373 119.950 0.069 0.000 2.120 30 F HA -0.286 4.242 4.527 0.001 0.000 0.300 30 F C 1.920 177.638 175.800 -0.137 0.000 1.095 30 F CA 2.540 60.506 58.000 -0.055 0.000 1.249 30 F CB -0.727 38.287 39.000 0.023 0.000 0.995 30 F HN -0.244 nan 8.300 nan 0.000 0.480 31 D N -1.079 119.322 120.400 0.003 0.000 2.117 31 D HA -0.221 4.419 4.640 0.001 0.000 0.197 31 D C 2.296 178.456 176.300 -0.234 0.000 0.987 31 D CA 1.552 55.492 54.000 -0.101 0.000 0.829 31 D CB -0.710 40.113 40.800 0.038 0.000 0.961 31 D HN 0.493 nan 8.370 nan 0.000 0.460 32 H N 0.209 119.079 119.070 -0.333 0.000 2.353 32 H HA -0.100 4.456 4.556 0.000 0.000 0.300 32 H C 1.721 176.711 175.328 -0.563 0.000 1.090 32 H CA 2.120 57.911 56.048 -0.427 0.000 1.327 32 H CB 0.238 29.696 29.762 -0.506 0.000 1.383 32 H HN 0.221 nan 8.280 nan 0.000 0.508 33 T N -2.094 111.944 114.554 -0.860 0.000 3.023 33 T HA 0.011 4.361 4.350 0.001 0.000 0.266 33 T C 2.185 176.459 174.700 -0.709 0.000 1.093 33 T CA 0.859 62.432 62.100 -0.879 0.000 1.129 33 T CB -0.261 68.102 68.868 -0.843 0.000 0.899 33 T HN 0.172 nan 8.240 nan 0.000 0.491 34 S N 1.548 116.832 115.700 -0.693 0.000 2.383 34 S HA 0.081 4.552 4.470 0.001 0.000 0.227 34 S C 2.395 176.752 174.600 -0.405 0.000 1.026 34 S CA 1.025 58.888 58.200 -0.562 0.000 0.981 34 S CB -0.988 61.877 63.200 -0.559 0.000 0.818 34 S HN 0.748 nan 8.310 nan 0.000 0.472 35 G N 1.219 109.778 108.800 -0.401 0.000 2.422 35 G HA2 -0.124 3.836 3.960 0.001 0.000 0.218 35 G HA3 -0.124 3.836 3.960 0.001 0.000 0.218 35 G C 1.376 176.080 174.900 -0.326 0.000 1.140 35 G CA 0.851 45.762 45.100 -0.314 0.000 0.775 35 G HN 0.439 nan 8.290 nan 0.000 0.545 36 V N 0.575 120.218 119.914 -0.451 0.000 2.548 36 V HA -0.006 4.114 4.120 0.001 0.000 0.249 36 V C 2.787 178.710 176.094 -0.284 0.000 1.055 36 V CA 1.012 63.082 62.300 -0.384 0.000 1.065 36 V CB -0.215 31.311 31.823 -0.495 0.000 0.681 36 V HN 0.314 nan 8.190 nan 0.000 0.462 37 L N -0.464 120.573 121.223 -0.310 0.000 2.109 37 L HA -0.093 4.247 4.340 0.001 0.000 0.207 37 L C 2.460 179.233 176.870 -0.162 0.000 1.086 37 L CA 1.346 56.053 54.840 -0.223 0.000 0.760 37 L CB -0.378 41.533 42.059 -0.245 0.000 0.910 37 L HN 0.323 nan 8.230 nan 0.000 0.437 38 E N -0.456 119.638 120.200 -0.177 0.000 2.274 38 E HA -0.133 4.217 4.350 0.001 0.000 0.194 38 E C 1.746 178.284 176.600 -0.104 0.000 0.996 38 E CA 1.094 57.416 56.400 -0.130 0.000 0.840 38 E CB 0.118 29.738 29.700 -0.134 0.000 0.772 38 E HN 0.416 nan 8.360 nan 0.000 0.491 39 S N -0.242 115.388 115.700 -0.116 0.000 2.660 39 S HA 0.133 4.603 4.470 0.001 0.000 0.227 39 S C 0.390 174.949 174.600 -0.068 0.000 0.948 39 S CA -0.537 57.611 58.200 -0.088 0.000 0.948 39 S CB 0.226 63.369 63.200 -0.096 0.000 0.779 39 S HN -0.141 nan 8.310 nan 0.000 0.487 40 V N 2.496 122.370 119.914 -0.066 0.000 2.481 40 V HA 0.356 4.476 4.120 0.001 0.000 0.286 40 V C -0.070 176.008 176.094 -0.026 0.000 1.042 40 V CA -0.831 61.444 62.300 -0.041 0.000 0.928 40 V CB 1.141 32.939 31.823 -0.042 0.000 0.986 40 V HN 0.358 nan 8.190 nan 0.000 0.462 41 E N 2.751 122.946 120.200 -0.008 0.000 2.414 41 E HA 0.135 4.485 4.350 0.001 0.000 0.263 41 E C -0.433 176.172 176.600 0.008 0.000 1.000 41 E CA -0.108 56.295 56.400 0.004 0.000 0.914 41 E CB 0.017 29.730 29.700 0.021 0.000 0.948 41 E HN 0.668 nan 8.360 nan 0.000 0.444 42 D N 1.493 121.896 120.400 0.006 0.000 2.478 42 D HA 0.268 4.908 4.640 0.001 0.000 0.234 42 D C 1.406 177.722 176.300 0.027 0.000 1.154 42 D CA 1.357 55.362 54.000 0.007 0.000 0.874 42 D CB 0.346 41.148 40.800 0.005 0.000 1.198 42 D HN 0.589 nan 8.370 nan 0.000 0.455 43 G N 1.091 109.901 108.800 0.016 0.000 2.363 43 G HA2 -0.317 3.644 3.960 0.001 0.000 0.238 43 G HA3 -0.317 3.644 3.960 0.001 0.000 0.238 43 G C 0.616 175.502 174.900 -0.022 0.000 1.062 43 G CA 0.358 45.479 45.100 0.036 0.000 0.629 43 G HN 0.690 nan 8.290 nan 0.000 0.514 44 T N 4.586 119.129 114.554 -0.018 0.000 2.867 44 T HA 0.442 4.792 4.350 0.001 0.000 0.297 44 T C -2.131 172.432 174.700 -0.229 0.000 0.989 44 T CA 0.010 62.031 62.100 -0.132 0.000 1.159 44 T CB 1.308 70.169 68.868 -0.013 0.000 0.928 44 T HN 0.214 nan 8.240 nan 0.000 0.538 45 P HA 0.098 nan 4.420 nan 0.000 0.267 45 P C 0.749 177.981 177.300 -0.114 0.000 1.205 45 P CA -0.185 62.742 63.100 -0.288 0.000 0.765 45 P CB 0.539 31.995 31.700 -0.407 0.000 0.828 46 V N 1.404 121.311 119.914 -0.012 0.000 3.484 46 V HA 0.381 4.501 4.120 0.001 0.000 0.252 46 V C 0.161 176.367 176.094 0.186 0.000 1.282 46 V CA 0.328 62.700 62.300 0.119 0.000 1.104 46 V CB -0.071 31.855 31.823 0.171 0.000 0.868 46 V HN 0.270 nan 8.190 nan 0.000 0.457 47 L N 1.486 122.732 121.223 0.038 0.000 2.470 47 L HA 0.935 5.275 4.340 0.001 0.000 0.268 47 L C -0.648 176.176 176.870 -0.077 0.000 0.964 47 L CA -0.343 54.403 54.840 -0.157 0.000 0.839 47 L CB 1.713 43.547 42.059 -0.376 0.000 1.276 47 L HN 0.289 nan 8.230 nan 0.000 0.403 48 A N 5.878 128.608 122.820 -0.150 0.000 2.343 48 A HA 0.832 5.153 4.320 0.001 0.000 0.316 48 A C -1.295 176.244 177.584 -0.075 0.000 1.104 48 A CA -0.438 51.549 52.037 -0.084 0.000 0.768 48 A CB 1.064 19.994 19.000 -0.117 0.000 1.213 48 A HN 0.783 nan 8.150 nan 0.000 0.456 49 I N 1.563 122.132 120.570 -0.002 0.000 2.730 49 I HA 0.634 4.804 4.170 0.001 0.000 0.298 49 I C 0.525 176.676 176.117 0.056 0.000 1.089 49 I CA -0.736 60.559 61.300 -0.008 0.000 1.041 49 I CB 2.059 40.022 38.000 -0.062 0.000 1.235 49 I HN 0.757 nan 8.210 nan 0.000 0.423 50 G N 6.145 114.994 108.800 0.082 0.000 2.364 50 G HA2 0.454 4.414 3.960 0.001 0.000 0.267 50 G HA3 0.454 4.414 3.960 0.001 0.000 0.267 50 G C -0.068 174.976 174.900 0.240 0.000 1.233 50 G CA -0.275 44.918 45.100 0.155 0.000 0.885 50 G HN 0.588 nan 8.290 nan 0.000 0.490 51 V N 1.058 121.127 119.914 0.258 0.000 3.556 51 V HA 0.431 4.552 4.120 0.001 0.000 0.292 51 V C 1.490 177.803 176.094 0.364 0.000 1.030 51 V CA -0.213 62.291 62.300 0.339 0.000 1.009 51 V CB 1.139 33.154 31.823 0.320 0.000 1.242 51 V HN 0.794 nan 8.190 nan 0.000 0.431 52 E N 0.567 120.993 120.200 0.377 0.000 2.130 52 E HA -0.203 4.147 4.350 0.001 0.000 0.196 52 E C 2.116 178.747 176.600 0.052 0.000 0.998 52 E CA 1.914 58.405 56.400 0.151 0.000 0.806 52 E CB -0.121 29.675 29.700 0.160 0.000 0.738 52 E HN 1.000 nan 8.360 nan 0.000 0.459 53 S N -1.669 114.077 115.700 0.076 0.000 2.428 53 S HA 0.036 4.506 4.470 0.001 0.000 0.230 53 S C 1.687 176.301 174.600 0.023 0.000 1.014 53 S CA 0.875 59.087 58.200 0.019 0.000 0.957 53 S CB 0.418 63.602 63.200 -0.026 0.000 0.784 53 S HN 0.488 nan 8.310 nan 0.000 0.499 54 G N 0.733 109.572 108.800 0.066 0.000 2.218 54 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 54 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 54 G C -0.296 174.647 174.900 0.071 0.000 0.994 54 G CA -0.028 45.116 45.100 0.073 0.000 0.637 54 G HN 0.506 nan 8.290 nan 0.000 0.505 55 D N 1.181 121.608 120.400 0.045 0.000 2.378 55 D HA 0.520 5.161 4.640 0.001 0.000 0.238 55 D C 0.712 177.118 176.300 0.177 0.000 1.180 55 D CA 1.188 55.225 54.000 0.063 0.000 0.895 55 D CB 1.176 41.918 40.800 -0.096 0.000 1.192 55 D HN 0.788 nan 8.370 nan 0.000 0.438 56 A N 1.218 124.158 122.820 0.201 0.000 2.337 56 A HA 0.636 4.957 4.320 0.001 0.000 0.329 56 A C 0.004 177.674 177.584 0.143 0.000 1.146 56 A CA -0.777 51.351 52.037 0.152 0.000 0.800 56 A CB 0.648 19.694 19.000 0.076 0.000 1.220 56 A HN 0.529 nan 8.150 nan 0.000 0.472 57 I N -0.263 120.327 120.570 0.033 0.000 2.577 57 I HA 0.845 5.015 4.170 0.001 0.000 0.305 57 I C -0.764 175.212 176.117 -0.234 0.000 0.986 57 I CA -1.002 60.191 61.300 -0.178 0.000 1.189 57 I CB 1.723 39.562 38.000 -0.267 0.000 1.355 57 I HN 0.250 nan 8.210 nan 0.000 0.476 58 V N 3.944 123.585 119.914 -0.455 0.000 2.823 58 V HA 0.570 4.690 4.120 0.001 0.000 0.312 58 V C -0.767 174.931 176.094 -0.661 0.000 1.072 58 V CA -0.425 61.651 62.300 -0.373 0.000 0.937 58 V CB 1.901 33.577 31.823 -0.245 0.000 1.013 58 V HN 0.606 nan 8.190 nan 0.000 0.430 59 F N 1.597 121.455 119.950 -0.154 0.000 2.603 59 F HA 0.598 5.125 4.527 0.001 0.000 0.317 59 F C 0.130 175.861 175.800 -0.115 0.000 1.066 59 F CA -0.825 57.098 58.000 -0.129 0.000 0.941 59 F CB 1.707 40.634 39.000 -0.122 0.000 1.291 59 F HN 0.682 nan 8.300 nan 0.000 0.472 60 D N 0.567 121.022 120.400 0.093 0.000 2.529 60 D HA 0.162 4.802 4.640 0.001 0.000 0.273 60 D C 0.727 177.063 176.300 0.060 0.000 1.197 60 D CA -0.583 53.436 54.000 0.031 0.000 1.070 60 D CB 0.606 41.402 40.800 -0.007 0.000 1.134 60 D HN 0.670 nan 8.370 nan 0.000 0.590 61 K N -0.395 120.018 120.400 0.022 0.000 2.280 61 K HA -0.123 4.197 4.320 0.001 0.000 0.202 61 K C 0.596 177.192 176.600 -0.006 0.000 1.047 61 K CA 1.174 57.465 56.287 0.006 0.000 0.942 61 K CB -0.587 31.896 32.500 -0.028 0.000 0.739 61 K HN 0.326 nan 8.250 nan 0.000 0.457 62 N N 0.631 119.333 118.700 0.004 0.000 2.276 62 N HA 0.205 4.946 4.740 0.001 0.000 0.212 62 N C -0.400 175.118 175.510 0.013 0.000 1.127 62 N CA 0.311 53.359 53.050 -0.005 0.000 0.834 62 N CB 0.830 39.315 38.487 -0.005 0.000 1.014 62 N HN 0.358 nan 8.380 nan 0.000 0.491 63 A N 0.222 123.065 122.820 0.039 0.000 2.860 63 A HA -0.206 4.114 4.320 0.001 0.000 0.267 63 A C -0.070 177.639 177.584 0.209 0.000 1.421 63 A CA 0.782 52.857 52.037 0.063 0.000 0.831 63 A CB -1.359 17.600 19.000 -0.067 0.000 1.041 63 A HN 0.286 nan 8.150 nan 0.000 0.623 64 Q N -0.264 119.639 119.800 0.171 0.000 2.256 64 Q HA 0.365 4.705 4.340 0.001 0.000 0.254 64 Q C 0.441 176.468 176.000 0.045 0.000 0.916 64 Q CA -0.309 55.558 55.803 0.107 0.000 0.932 64 Q CB 1.084 29.840 28.738 0.029 0.000 1.207 64 Q HN 0.622 nan 8.270 nan 0.000 0.426 65 R N 2.718 123.165 120.500 -0.088 0.000 2.442 65 R HA 0.233 4.573 4.340 0.001 0.000 0.291 65 R C -0.282 175.842 176.300 -0.293 0.000 1.069 65 R CA -0.111 55.729 56.100 -0.434 0.000 1.022 65 R CB 0.299 30.335 30.300 -0.440 0.000 0.976 65 R HN 0.540 nan 8.270 nan 0.000 0.443 66 I N 5.673 126.040 120.570 -0.338 0.000 2.395 66 I HA 0.027 4.197 4.170 0.001 0.000 0.289 66 I C 1.319 177.319 176.117 -0.194 0.000 1.023 66 I CA -0.367 60.808 61.300 -0.208 0.000 1.350 66 I CB 1.735 39.617 38.000 -0.197 0.000 1.409 66 I HN 0.589 nan 8.210 nan 0.000 0.507 67 V N 2.670 122.515 119.914 -0.115 0.000 3.085 67 V HA 0.525 4.646 4.120 0.001 0.000 0.245 67 V C 0.679 176.751 176.094 -0.037 0.000 1.114 67 V CA 0.330 62.570 62.300 -0.099 0.000 1.108 67 V CB 0.045 31.820 31.823 -0.081 0.000 0.798 67 V HN 0.711 nan 8.190 nan 0.000 0.471 68 A N -0.597 122.227 122.820 0.007 0.000 2.437 68 A HA 0.781 5.101 4.320 0.001 0.000 0.293 68 A C -1.756 175.903 177.584 0.125 0.000 1.038 68 A CA -0.387 51.677 52.037 0.046 0.000 0.708 68 A CB 1.439 20.452 19.000 0.020 0.000 1.251 68 A HN 0.567 nan 8.150 nan 0.000 0.409 69 Y N 2.042 122.323 120.300 -0.030 0.000 2.307 69 Y HA 0.436 4.987 4.550 0.001 0.000 0.323 69 Y C -0.208 175.682 175.900 -0.015 0.000 1.100 69 Y CA -0.426 57.659 58.100 -0.026 0.000 1.140 69 Y CB 1.417 39.857 38.460 -0.033 0.000 1.159 69 Y HN 0.712 nan 8.280 nan 0.000 0.436 70 K N 3.741 123.924 120.400 -0.361 0.000 2.355 70 K HA 0.015 4.336 4.320 0.001 0.000 0.270 70 K C -0.074 176.366 176.600 -0.268 0.000 1.003 70 K CA -0.160 55.974 56.287 -0.255 0.000 0.957 70 K CB 0.533 32.898 32.500 -0.226 0.000 0.939 70 K HN 0.672 nan 8.250 nan 0.000 0.482 71 E N 2.793 122.936 120.200 -0.095 0.000 2.585 71 E HA -0.143 4.208 4.350 0.001 0.000 0.252 71 E C -0.597 175.977 176.600 -0.042 0.000 0.981 71 E CA 0.708 57.094 56.400 -0.023 0.000 0.943 71 E CB 0.456 30.156 29.700 -0.001 0.000 0.923 71 E HN 0.169 nan 8.360 nan 0.000 0.486 72 K N 2.648 123.069 120.400 0.034 0.000 2.324 72 K HA 0.332 4.652 4.320 0.001 0.000 0.253 72 K C -1.460 175.189 176.600 0.081 0.000 0.932 72 K CA -0.644 55.674 56.287 0.052 0.000 0.799 72 K CB 1.973 34.545 32.500 0.120 0.000 1.154 72 K HN 0.394 nan 8.250 nan 0.000 0.425 73 S N 1.462 117.195 115.700 0.055 0.000 2.513 73 S HA 0.612 5.082 4.470 0.001 0.000 0.299 73 S C -0.938 173.693 174.600 0.052 0.000 1.087 73 S CA -0.747 57.486 58.200 0.055 0.000 1.012 73 S CB 1.829 65.053 63.200 0.040 0.000 1.044 73 S HN 0.338 nan 8.310 nan 0.000 0.485 74 V N 2.130 122.078 119.914 0.056 0.000 2.588 74 V HA 0.532 4.652 4.120 0.001 0.000 0.304 74 V C -0.335 175.784 176.094 0.041 0.000 1.042 74 V CA -1.057 61.272 62.300 0.049 0.000 0.877 74 V CB 1.707 33.564 31.823 0.057 0.000 0.996 74 V HN 0.694 nan 8.190 nan 0.000 0.425 75 K N 2.327 122.746 120.400 0.030 0.000 2.174 75 K HA 0.770 5.091 4.320 0.001 0.000 0.275 75 K C 0.188 176.800 176.600 0.021 0.000 1.015 75 K CA 0.356 56.656 56.287 0.023 0.000 0.933 75 K CB 1.458 33.968 32.500 0.016 0.000 1.025 75 K HN 0.988 nan 8.250 nan 0.000 0.463 76 A N 2.558 125.387 122.820 0.014 0.000 2.869 76 A HA 0.314 4.634 4.320 0.001 0.000 0.244 76 A C 0.669 178.250 177.584 -0.004 0.000 1.374 76 A CA -0.135 51.905 52.037 0.006 0.000 0.913 76 A CB 0.066 19.066 19.000 -0.001 0.000 1.589 76 A HN 0.873 nan 8.150 nan 0.000 0.485 77 E N -1.537 118.653 120.200 -0.017 0.000 2.017 77 E HA -0.119 4.232 4.350 0.001 0.000 0.193 77 E C 0.341 176.928 176.600 -0.022 0.000 0.997 77 E CA 1.413 57.800 56.400 -0.020 0.000 0.804 77 E CB 0.067 29.747 29.700 -0.032 0.000 0.757 77 E HN 0.718 nan 8.360 nan 0.000 0.448 78 D N -3.878 116.503 120.400 -0.031 0.000 1.874 78 D HA -0.151 4.489 4.640 0.001 0.000 0.249 78 D C 1.164 177.443 176.300 -0.035 0.000 0.589 78 D CA 1.196 55.167 54.000 -0.048 0.000 1.013 78 D CB -0.970 39.793 40.800 -0.061 0.000 1.484 78 D HN 0.408 nan 8.370 nan 0.000 0.774 79 G N 0.568 109.356 108.800 -0.020 0.000 2.956 79 G HA2 -0.266 3.694 3.960 0.001 0.000 0.210 79 G HA3 -0.266 3.694 3.960 0.001 0.000 0.210 79 G C 0.279 175.176 174.900 -0.006 0.000 1.316 79 G CA 1.061 46.154 45.100 -0.012 0.000 0.819 79 G HN 1.488 nan 8.290 nan 0.000 0.544 80 S N 0.558 116.252 115.700 -0.010 0.000 2.561 80 S HA 0.427 4.898 4.470 0.001 0.000 0.294 80 S C 0.170 174.777 174.600 0.013 0.000 1.294 80 S CA 0.367 58.567 58.200 -0.001 0.000 1.055 80 S CB 1.771 64.966 63.200 -0.009 0.000 0.819 80 S HN 1.387 nan 8.310 nan 0.000 0.503 81 V N 2.186 122.114 119.914 0.024 0.000 2.628 81 V HA 0.664 4.784 4.120 0.001 0.000 0.306 81 V C 0.149 176.277 176.094 0.056 0.000 1.045 81 V CA -0.749 61.573 62.300 0.036 0.000 0.905 81 V CB 2.075 33.918 31.823 0.033 0.000 0.997 81 V HN 1.006 nan 8.190 nan 0.000 0.436 82 S N 2.774 118.517 115.700 0.073 0.000 2.478 82 S HA 0.711 5.182 4.470 0.001 0.000 0.312 82 S C -0.916 173.742 174.600 0.098 0.000 1.094 82 S CA -0.457 57.808 58.200 0.108 0.000 1.081 82 S CB 1.258 64.543 63.200 0.142 0.000 1.007 82 S HN 0.477 nan 8.310 nan 0.000 0.475 83 V N 5.821 125.795 119.914 0.100 0.000 2.384 83 V HA 0.578 4.698 4.120 0.001 0.000 0.287 83 V C -0.512 175.631 176.094 0.083 0.000 1.020 83 V CA -0.628 61.722 62.300 0.084 0.000 0.850 83 V CB 1.517 33.382 31.823 0.070 0.000 0.987 83 V HN 0.712 nan 8.190 nan 0.000 0.436 84 V N 4.541 124.514 119.914 0.099 0.000 2.540 84 V HA 0.669 4.790 4.120 0.001 0.000 0.302 84 V C -0.474 175.721 176.094 0.169 0.000 1.035 84 V CA -0.529 61.827 62.300 0.093 0.000 0.873 84 V CB 1.658 33.516 31.823 0.057 0.000 0.992 84 V HN 0.950 nan 8.190 nan 0.000 0.428 85 Q N 2.746 122.625 119.800 0.131 0.000 2.313 85 Q HA 0.627 4.967 4.340 0.001 0.000 0.260 85 Q C -2.295 173.773 176.000 0.113 0.000 0.972 85 Q CA -0.356 55.543 55.803 0.160 0.000 0.886 85 Q CB 2.677 31.472 28.738 0.095 0.000 1.373 85 Q HN 0.608 nan 8.270 nan 0.000 0.416 86 V N 3.259 123.258 119.914 0.143 0.000 2.495 86 V HA 0.562 4.682 4.120 0.001 0.000 0.298 86 V C -0.620 175.519 176.094 0.075 0.000 1.031 86 V CA -0.503 61.842 62.300 0.075 0.000 0.871 86 V CB 1.751 33.585 31.823 0.019 0.000 0.988 86 V HN 0.765 nan 8.190 nan 0.000 0.432 87 E N 3.639 123.881 120.200 0.070 0.000 2.275 87 E HA 0.347 4.697 4.350 0.001 0.000 0.270 87 E C -0.198 176.456 176.600 0.090 0.000 0.882 87 E CA -0.714 55.726 56.400 0.066 0.000 0.758 87 E CB 1.213 30.951 29.700 0.063 0.000 1.195 87 E HN 0.697 nan 8.360 nan 0.000 0.419 88 N N 2.966 121.704 118.700 0.064 0.000 2.707 88 N HA -0.262 4.478 4.740 0.001 0.000 0.253 88 N C 0.448 176.002 175.510 0.074 0.000 0.998 88 N CA 1.971 55.067 53.050 0.077 0.000 0.751 88 N CB -1.170 37.383 38.487 0.110 0.000 0.920 88 N HN 0.927 nan 8.380 nan 0.000 0.539 89 G N -2.588 106.174 108.800 -0.062 0.000 2.179 89 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 89 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 89 G C 0.063 174.621 174.900 -0.569 0.000 0.977 89 G CA 0.502 45.416 45.100 -0.310 0.000 0.641 89 G HN 0.457 nan 8.290 nan 0.000 0.533 90 F N -0.457 119.463 119.950 -0.050 0.000 2.577 90 F HA 0.701 5.229 4.527 0.000 0.000 0.318 90 F C 0.543 176.320 175.800 -0.039 0.000 1.065 90 F CA -1.097 56.875 58.000 -0.047 0.000 0.929 90 F CB 1.676 40.662 39.000 -0.023 0.000 1.237 90 F HN 0.088 nan 8.300 nan 0.000 0.468 91 M N 3.006 122.699 119.600 0.155 0.000 2.238 91 M HA 0.131 4.611 4.480 0.001 0.000 0.350 91 M C 0.458 176.813 176.300 0.092 0.000 1.321 91 M CA 0.469 55.815 55.300 0.077 0.000 1.097 91 M CB 0.786 33.409 32.600 0.038 0.000 1.713 91 M HN 0.774 nan 8.290 nan 0.000 0.455 92 K N 2.687 123.129 120.400 0.070 0.000 2.350 92 K HA 0.197 4.517 4.320 0.001 0.000 0.196 92 K C -0.179 176.451 176.600 0.050 0.000 1.084 92 K CA 0.563 56.886 56.287 0.060 0.000 0.967 92 K CB 0.716 33.250 32.500 0.057 0.000 0.950 92 K HN 0.737 nan 8.250 nan 0.000 0.512 93 Q N -0.773 119.058 119.800 0.051 0.000 2.331 93 Q HA 0.475 4.816 4.340 0.001 0.000 0.272 93 Q C -0.670 175.356 176.000 0.044 0.000 1.062 93 Q CA -0.645 55.189 55.803 0.051 0.000 0.806 93 Q CB 2.569 31.340 28.738 0.055 0.000 1.312 93 Q HN 0.340 nan 8.270 nan 0.000 0.431 94 G N 1.297 110.130 108.800 0.055 0.000 2.260 94 G HA2 0.002 3.962 3.960 0.001 0.000 0.250 94 G HA3 0.002 3.962 3.960 0.001 0.000 0.250 94 G C -1.748 173.211 174.900 0.098 0.000 1.340 94 G CA -0.655 44.470 45.100 0.043 0.000 1.056 94 G HN 0.810 nan 8.290 nan 0.000 0.471 95 H N -0.295 118.799 119.070 0.040 0.000 2.961 95 H HA 0.679 5.235 4.556 0.000 0.000 0.371 95 H C -0.441 174.902 175.328 0.025 0.000 1.190 95 H CA -0.924 55.148 56.048 0.039 0.000 1.138 95 H CB 1.248 31.038 29.762 0.047 0.000 1.816 95 H HN 0.715 nan 8.280 nan 0.000 0.551 96 R N 0.909 121.497 120.500 0.147 0.000 2.543 96 R HA 0.443 4.783 4.340 0.001 0.000 0.277 96 R C 0.460 176.839 176.300 0.132 0.000 1.074 96 R CA 0.706 56.848 56.100 0.070 0.000 1.076 96 R CB 0.590 30.929 30.300 0.065 0.000 0.993 96 R HN 1.008 nan 8.270 nan 0.000 0.459 97 G N 1.881 110.667 108.800 -0.024 0.000 2.384 97 G HA2 -0.199 3.762 3.960 0.001 0.000 0.204 97 G HA3 -0.199 3.762 3.960 0.001 0.000 0.204 97 G C -1.549 173.268 174.900 -0.138 0.000 1.237 97 G CA -0.911 44.144 45.100 -0.075 0.000 1.060 97 G HN 0.589 nan 8.290 nan 0.000 0.514 98 W N 0.835 122.219 121.300 0.140 0.000 2.419 98 W HA 0.562 5.222 4.660 0.000 0.000 0.312 98 W C 1.446 178.043 176.519 0.130 0.000 1.323 98 W CA -0.578 56.825 57.345 0.097 0.000 1.293 98 W CB 0.584 30.097 29.460 0.089 0.000 1.324 98 W HN 0.415 nan 8.180 nan 0.000 0.512 99 L N 4.825 126.178 121.223 0.216 0.000 2.599 99 L HA 0.063 4.403 4.340 0.001 0.000 0.230 99 L C 0.583 177.539 176.870 0.144 0.000 1.141 99 L CA -0.049 54.832 54.840 0.068 0.000 0.877 99 L CB -0.875 41.134 42.059 -0.083 0.000 1.009 99 L HN 0.300 nan 8.230 nan 0.000 0.447 100 V N -5.535 114.504 119.914 0.208 0.000 3.001 100 V HA 0.505 4.625 4.120 0.001 0.000 0.314 100 V C -0.833 175.336 176.094 0.125 0.000 1.099 100 V CA -1.057 61.321 62.300 0.128 0.000 0.989 100 V CB 2.369 34.227 31.823 0.059 0.000 1.040 100 V HN -0.174 nan 8.190 nan 0.000 0.434 101 D N 1.782 122.226 120.400 0.073 0.000 2.336 101 D HA 0.388 5.028 4.640 0.001 0.000 0.249 101 D C 0.659 176.955 176.300 -0.006 0.000 1.213 101 D CA 0.114 54.155 54.000 0.069 0.000 0.870 101 D CB 1.140 41.986 40.800 0.077 0.000 1.076 101 D HN 0.640 nan 8.370 nan 0.000 0.483 102 L N 2.363 123.563 121.223 -0.038 0.000 2.357 102 L HA 0.012 4.353 4.340 0.001 0.000 0.211 102 L C 2.196 179.127 176.870 0.102 0.000 1.075 102 L CA 0.715 55.477 54.840 -0.131 0.000 0.830 102 L CB -0.034 41.817 42.059 -0.348 0.000 0.996 102 L HN 0.436 nan 8.230 nan 0.000 0.467 103 T N -3.918 110.763 114.554 0.211 0.000 3.040 103 T HA 0.278 4.629 4.350 0.001 0.000 0.252 103 T C 1.558 176.425 174.700 0.278 0.000 1.064 103 T CA 0.474 62.790 62.100 0.359 0.000 1.110 103 T CB 0.329 69.346 68.868 0.249 0.000 0.921 103 T HN 0.369 nan 8.240 nan 0.000 0.480 104 G N 2.180 111.104 108.800 0.206 0.000 2.672 104 G HA2 -0.455 3.505 3.960 0.001 0.000 0.332 104 G HA3 -0.455 3.505 3.960 0.001 0.000 0.332 104 G C 0.704 175.737 174.900 0.222 0.000 1.213 104 G CA 0.885 46.097 45.100 0.188 0.000 0.980 104 G HN 0.588 nan 8.290 nan 0.000 0.548 105 E N -0.515 119.794 120.200 0.181 0.000 2.460 105 E HA 0.326 4.677 4.350 0.001 0.000 0.200 105 E C 0.714 177.308 176.600 -0.010 0.000 1.011 105 E CA -0.378 56.106 56.400 0.140 0.000 0.912 105 E CB 0.105 29.892 29.700 0.146 0.000 0.953 105 E HN 0.239 nan 8.360 nan 0.000 0.494 106 L N 2.484 123.722 121.223 0.024 0.000 2.358 106 L HA 0.195 4.536 4.340 0.001 0.000 0.274 106 L C -0.501 176.305 176.870 -0.107 0.000 1.136 106 L CA -0.362 54.438 54.840 -0.067 0.000 0.970 106 L CB 0.602 42.606 42.059 -0.092 0.000 1.314 106 L HN -0.089 nan 8.230 nan 0.000 0.427 107 V N 0.493 120.331 119.914 -0.126 0.000 3.019 107 V HA 0.957 5.077 4.120 0.001 0.000 0.317 107 V C 0.794 176.824 176.094 -0.106 0.000 1.094 107 V CA -0.226 62.017 62.300 -0.096 0.000 1.000 107 V CB 1.363 33.141 31.823 -0.076 0.000 1.060 107 V HN 0.727 nan 8.190 nan 0.000 0.443 108 G N 0.654 109.411 108.800 -0.072 0.000 2.160 108 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 108 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 108 G C 0.122 174.960 174.900 -0.104 0.000 1.022 108 G CA 0.122 45.181 45.100 -0.068 0.000 0.741 108 G HN 1.188 nan 8.290 nan 0.000 0.508 109 C N -0.001 119.215 119.300 -0.141 0.000 2.351 109 C HA 0.781 5.241 4.460 0.001 0.000 0.359 109 C C 1.041 175.949 174.990 -0.137 0.000 1.193 109 C CA -0.233 58.679 59.018 -0.177 0.000 2.270 109 C CB 1.815 29.368 27.740 -0.312 0.000 2.369 109 C HN 0.505 nan 8.230 nan 0.000 0.553 110 S N 2.318 117.948 115.700 -0.117 0.000 2.252 110 S HA 0.272 4.743 4.470 0.001 0.000 0.180 110 S C -2.666 171.957 174.600 0.038 0.000 1.534 110 S CA -0.475 57.690 58.200 -0.058 0.000 1.141 110 S CB -0.003 63.114 63.200 -0.138 0.000 1.122 110 S HN 0.577 nan 8.310 nan 0.000 0.475 111 P HA -0.012 nan 4.420 nan 0.000 0.263 111 P C 0.177 177.540 177.300 0.106 0.000 1.195 111 P CA -0.048 63.029 63.100 -0.038 0.000 0.762 111 P CB 0.432 32.049 31.700 -0.138 0.000 0.799 112 V N 5.692 125.642 119.914 0.060 0.000 2.557 112 V HA -0.065 4.056 4.120 0.001 0.000 0.301 112 V C 1.248 177.381 176.094 0.066 0.000 1.026 112 V CA 0.726 63.020 62.300 -0.009 0.000 1.137 112 V CB 0.804 32.462 31.823 -0.275 0.000 0.917 112 V HN 0.417 nan 8.190 nan 0.000 0.484 113 V N 6.291 126.262 119.914 0.095 0.000 2.949 113 V HA 0.627 4.747 4.120 0.001 0.000 0.245 113 V C 0.739 176.863 176.094 0.050 0.000 1.086 113 V CA 1.245 63.594 62.300 0.083 0.000 1.097 113 V CB 0.324 32.191 31.823 0.073 0.000 0.762 113 V HN 1.339 nan 8.190 nan 0.000 0.470 114 A N -0.421 122.445 122.820 0.077 0.000 2.583 114 A HA 0.636 4.957 4.320 0.001 0.000 0.292 114 A C -1.126 176.549 177.584 0.151 0.000 1.045 114 A CA -0.477 51.610 52.037 0.083 0.000 0.672 114 A CB 1.138 20.165 19.000 0.044 0.000 1.283 114 A HN 0.255 nan 8.150 nan 0.000 0.419 115 E N 0.162 120.445 120.200 0.138 0.000 2.171 115 E HA 0.707 5.058 4.350 0.001 0.000 0.271 115 E C -1.814 174.960 176.600 0.289 0.000 0.916 115 E CA -0.440 56.060 56.400 0.167 0.000 0.774 115 E CB 1.277 31.001 29.700 0.040 0.000 1.128 115 E HN 0.774 nan 8.360 nan 0.000 0.403 116 F N 3.094 123.159 119.950 0.191 0.000 2.604 116 F HA 0.449 4.976 4.527 0.001 0.000 0.316 116 F C 0.375 176.287 175.800 0.187 0.000 1.136 116 F CA 0.186 58.276 58.000 0.152 0.000 0.989 116 F CB 1.843 40.898 39.000 0.091 0.000 1.258 116 F HN 0.613 nan 8.300 nan 0.000 0.451 117 G N 3.169 111.563 108.800 -0.677 0.000 2.249 117 G HA2 0.109 4.069 3.960 0.001 0.000 0.273 117 G HA3 0.109 4.069 3.960 0.001 0.000 0.273 117 G C 1.112 175.828 174.900 -0.307 0.000 1.036 117 G CA 0.864 45.655 45.100 -0.515 0.000 0.824 117 G HN 2.411 nan 8.290 nan 0.000 0.504 118 G N -1.534 107.112 108.800 -0.257 0.000 2.153 118 G HA2 -0.262 3.698 3.960 0.001 0.000 0.252 118 G HA3 -0.262 3.698 3.960 0.001 0.000 0.252 118 G C 0.093 174.718 174.900 -0.458 0.000 0.994 118 G CA 0.851 45.764 45.100 -0.312 0.000 0.698 118 G HN 1.362 nan 8.290 nan 0.000 0.521 119 H N -0.153 118.823 119.070 -0.156 0.000 2.529 119 H HA 0.408 4.964 4.556 0.001 0.000 0.348 119 H C 0.592 175.757 175.328 -0.273 0.000 1.079 119 H CA -0.701 55.152 56.048 -0.325 0.000 1.198 119 H CB 1.115 30.491 29.762 -0.644 0.000 1.521 119 H HN 0.255 nan 8.280 nan 0.000 0.514 120 R N 2.580 122.954 120.500 -0.209 0.000 2.438 120 R HA 0.216 4.557 4.340 0.001 0.000 0.287 120 R C -0.782 175.357 176.300 -0.269 0.000 1.077 120 R CA -0.179 55.758 56.100 -0.272 0.000 1.034 120 R CB 0.623 30.547 30.300 -0.628 0.000 0.993 120 R HN 0.462 nan 8.270 nan 0.000 0.459 121 Y N 0.293 120.618 120.300 0.043 0.000 2.393 121 Y HA 0.386 4.937 4.550 0.001 0.000 0.341 121 Y C 0.396 176.421 175.900 0.208 0.000 0.988 121 Y CA -0.712 57.488 58.100 0.166 0.000 1.078 121 Y CB 1.980 40.503 38.460 0.106 0.000 1.203 121 Y HN 0.639 nan 8.280 nan 0.000 0.453 122 A N 2.031 125.118 122.820 0.446 0.000 2.340 122 A HA 0.556 4.876 4.320 0.001 0.000 0.268 122 A C 0.226 177.929 177.584 0.199 0.000 1.100 122 A CA -0.458 51.785 52.037 0.343 0.000 0.803 122 A CB 0.067 19.174 19.000 0.179 0.000 1.043 122 A HN 0.791 nan 8.150 nan 0.000 0.488 123 S N 0.949 116.745 115.700 0.160 0.000 2.634 123 S HA 0.776 5.246 4.470 0.001 0.000 0.261 123 S C 0.722 175.381 174.600 0.098 0.000 1.271 123 S CA 0.185 58.461 58.200 0.125 0.000 0.985 123 S CB 0.720 64.014 63.200 0.157 0.000 0.968 123 S HN 2.675 nan 8.310 nan 0.000 0.568 124 G N -0.004 108.854 108.800 0.096 0.000 2.384 124 G HA2 0.062 4.022 3.960 0.001 0.000 0.204 124 G HA3 0.062 4.022 3.960 0.001 0.000 0.204 124 G C -0.762 174.172 174.900 0.056 0.000 1.237 124 G CA -0.246 44.900 45.100 0.077 0.000 1.060 124 G HN 1.237 nan 8.290 nan 0.000 0.514 125 M N 0.862 120.487 119.600 0.041 0.000 2.113 125 M HA 0.669 5.149 4.480 0.001 0.000 0.352 125 M C -0.397 175.917 176.300 0.023 0.000 1.170 125 M CA -0.498 54.820 55.300 0.029 0.000 1.053 125 M CB 1.505 34.122 32.600 0.027 0.000 1.601 125 M HN 0.648 nan 8.290 nan 0.000 0.459 126 V N 7.371 127.293 119.914 0.014 0.000 2.370 126 V HA 0.439 4.560 4.120 0.001 0.000 0.279 126 V C -0.140 175.955 176.094 0.002 0.000 1.029 126 V CA -0.507 61.798 62.300 0.009 0.000 0.870 126 V CB 1.049 32.869 31.823 -0.005 0.000 0.984 126 V HN 0.790 nan 8.190 nan 0.000 0.451 127 I N 5.083 125.662 120.570 0.016 0.000 2.321 127 I HA 0.329 4.499 4.170 0.001 0.000 0.291 127 I C -0.297 175.840 176.117 0.033 0.000 0.998 127 I CA -0.535 60.781 61.300 0.026 0.000 1.227 127 I CB 1.864 39.888 38.000 0.040 0.000 1.368 127 I HN 0.302 nan 8.210 nan 0.000 0.466 128 V N 6.194 126.122 119.914 0.023 0.000 2.334 128 V HA 0.363 4.483 4.120 0.001 0.000 0.267 128 V C 0.222 176.396 176.094 0.132 0.000 1.040 128 V CA 0.048 62.373 62.300 0.041 0.000 0.866 128 V CB 0.916 32.688 31.823 -0.085 0.000 1.019 128 V HN 0.819 nan 8.190 nan 0.000 0.468 129 T N 2.993 117.669 114.554 0.203 0.000 2.696 129 T HA 0.921 5.272 4.350 0.001 0.000 0.291 129 T C -0.212 174.603 174.700 0.191 0.000 1.095 129 T CA 0.331 62.537 62.100 0.175 0.000 1.026 129 T CB 1.956 70.886 68.868 0.104 0.000 1.390 129 T HN 1.256 nan 8.240 nan 0.000 0.513 130 G N 0.913 109.773 108.800 0.100 0.000 2.357 130 G HA2 0.375 4.335 3.960 0.001 0.000 0.289 130 G HA3 0.375 4.335 3.960 0.001 0.000 0.289 130 G C -1.877 173.027 174.900 0.006 0.000 1.302 130 G CA -0.471 44.645 45.100 0.026 0.000 0.936 130 G HN 0.708 nan 8.290 nan 0.000 0.513 131 K N -0.366 120.011 120.400 -0.038 0.000 2.513 131 K HA 0.664 4.984 4.320 0.001 0.000 0.251 131 K C 0.242 176.807 176.600 -0.059 0.000 0.939 131 K CA 0.456 56.726 56.287 -0.030 0.000 0.793 131 K CB 1.691 34.179 32.500 -0.020 0.000 1.241 131 K HN 2.506 nan 8.250 nan 0.000 0.431 132 G N 2.129 110.903 108.800 -0.042 0.000 2.265 132 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 132 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 132 G C -0.173 174.703 174.900 -0.040 0.000 1.299 132 G CA -0.517 44.553 45.100 -0.049 0.000 1.117 132 G HN 0.547 nan 8.290 nan 0.000 0.485 133 N N 0.519 119.192 118.700 -0.045 0.000 2.453 133 N HA 0.017 4.757 4.740 0.001 0.000 0.183 133 N C 0.886 176.405 175.510 0.013 0.000 1.041 133 N CA 1.275 54.316 53.050 -0.015 0.000 0.900 133 N CB -0.110 38.369 38.487 -0.013 0.000 0.961 133 N HN 0.447 nan 8.380 nan 0.000 0.443 134 S N -0.481 115.198 115.700 -0.035 0.000 2.537 134 S HA 0.493 4.964 4.470 0.001 0.000 0.275 134 S C 0.551 175.267 174.600 0.194 0.000 1.272 134 S CA -0.859 57.360 58.200 0.032 0.000 1.050 134 S CB 1.898 64.906 63.200 -0.320 0.000 0.961 134 S HN 0.224 nan 8.310 nan 0.000 0.496 135 G N 1.642 110.667 108.800 0.375 0.000 2.322 135 G HA2 0.407 4.368 3.960 0.001 0.000 0.309 135 G HA3 0.407 4.368 3.960 0.001 0.000 0.309 135 G C 0.252 175.405 174.900 0.421 0.000 1.121 135 G CA -0.644 44.666 45.100 0.350 0.000 0.886 135 G HN 0.591 nan 8.290 nan 0.000 0.447 136 K N 1.156 121.750 120.400 0.322 0.000 2.044 136 K HA -0.002 4.318 4.320 0.001 0.000 0.204 136 K C 2.741 179.387 176.600 0.077 0.000 1.049 136 K CA 1.453 57.871 56.287 0.220 0.000 0.945 136 K CB -0.220 32.397 32.500 0.196 0.000 0.724 136 K HN 0.466 nan 8.250 nan 0.000 0.440 137 T N 1.573 116.205 114.554 0.131 0.000 2.684 137 T HA -0.091 4.259 4.350 0.001 0.000 0.267 137 T C -1.096 173.717 174.700 0.187 0.000 1.036 137 T CA 1.475 63.671 62.100 0.160 0.000 1.148 137 T CB -0.945 68.041 68.868 0.196 0.000 0.863 137 T HN 0.117 nan 8.240 nan 0.000 0.436 138 P HA -0.010 nan 4.420 nan 0.000 0.219 138 P C 1.511 178.803 177.300 -0.013 0.000 1.146 138 P CA 0.609 63.793 63.100 0.139 0.000 0.808 138 P CB -0.095 31.756 31.700 0.251 0.000 0.779 139 L N -0.106 121.038 121.223 -0.132 0.000 2.068 139 L HA -0.099 4.242 4.340 0.001 0.000 0.204 139 L C 2.249 178.907 176.870 -0.353 0.000 1.076 139 L CA 1.249 55.862 54.840 -0.378 0.000 0.753 139 L CB -1.026 40.548 42.059 -0.808 0.000 0.910 139 L HN -0.140 nan 8.230 nan 0.000 0.439 140 V N -3.292 116.454 119.914 -0.280 0.000 2.392 140 V HA -0.293 3.827 4.120 0.001 0.000 0.249 140 V C 2.431 178.280 176.094 -0.407 0.000 1.059 140 V CA 1.962 64.068 62.300 -0.323 0.000 1.051 140 V CB -1.314 30.351 31.823 -0.264 0.000 0.658 140 V HN 0.520 nan 8.190 nan 0.000 0.455 141 H N 0.898 119.834 119.070 -0.224 0.000 2.363 141 H HA 0.137 4.694 4.556 0.001 0.000 0.301 141 H C 2.530 177.633 175.328 -0.374 0.000 1.074 141 H CA 1.862 57.763 56.048 -0.245 0.000 1.354 141 H CB -0.167 29.580 29.762 -0.025 0.000 1.397 141 H HN 0.584 nan 8.280 nan 0.000 0.516 142 A N 0.941 123.647 122.820 -0.190 0.000 1.898 142 A HA -0.108 4.212 4.320 0.001 0.000 0.216 142 A C 2.434 179.767 177.584 -0.418 0.000 1.181 142 A CA 1.044 52.925 52.037 -0.261 0.000 0.620 142 A CB -0.595 18.263 19.000 -0.237 0.000 0.819 142 A HN 0.259 nan 8.150 nan 0.000 0.442 143 L N -0.098 120.846 121.223 -0.465 0.000 2.156 143 L HA 0.105 4.445 4.340 0.001 0.000 0.208 143 L C 2.370 178.877 176.870 -0.604 0.000 1.095 143 L CA 1.806 56.321 54.840 -0.543 0.000 0.770 143 L CB -0.923 40.849 42.059 -0.479 0.000 0.914 143 L HN 0.307 nan 8.230 nan 0.000 0.439 144 G N -1.067 107.322 108.800 -0.685 0.000 2.421 144 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 144 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 144 G C 1.494 175.851 174.900 -0.905 0.000 1.171 144 G CA 0.708 45.261 45.100 -0.912 0.000 0.775 144 G HN 0.413 nan 8.290 nan 0.000 0.543 145 E N 1.157 120.840 120.200 -0.863 0.000 2.051 145 E HA -0.104 4.246 4.350 0.001 0.000 0.192 145 E C 2.827 179.221 176.600 -0.344 0.000 0.991 145 E CA 1.281 57.474 56.400 -0.345 0.000 0.799 145 E CB -0.403 29.212 29.700 -0.141 0.000 0.748 145 E HN 0.275 nan 8.360 nan 0.000 0.449 146 A N 1.236 123.718 122.820 -0.563 0.000 1.902 146 A HA -0.117 4.204 4.320 0.001 0.000 0.217 146 A C 2.436 179.637 177.584 -0.639 0.000 1.181 146 A CA 1.273 52.789 52.037 -0.869 0.000 0.623 146 A CB -0.630 17.343 19.000 -1.712 0.000 0.818 146 A HN 0.315 nan 8.150 nan 0.000 0.443 147 L N -0.846 120.055 121.223 -0.538 0.000 2.313 147 L HA -0.006 4.335 4.340 0.001 0.000 0.214 147 L C 2.690 179.439 176.870 -0.203 0.000 1.119 147 L CA 0.589 55.230 54.840 -0.332 0.000 0.809 147 L CB -0.701 41.152 42.059 -0.344 0.000 0.933 147 L HN 0.487 nan 8.230 nan 0.000 0.449 148 G N -0.063 108.618 108.800 -0.198 0.000 2.418 148 G HA2 0.023 3.984 3.960 0.001 0.000 0.217 148 G HA3 0.023 3.984 3.960 0.001 0.000 0.217 148 G C 1.287 176.153 174.900 -0.057 0.000 1.158 148 G CA 0.863 45.913 45.100 -0.084 0.000 0.771 148 G HN 0.507 nan 8.290 nan 0.000 0.545 149 G N 0.593 109.355 108.800 -0.064 0.000 2.646 149 G HA2 -0.433 3.528 3.960 0.001 0.000 0.324 149 G HA3 -0.433 3.528 3.960 0.001 0.000 0.324 149 G C 1.255 176.158 174.900 0.006 0.000 1.195 149 G CA 1.137 46.230 45.100 -0.012 0.000 0.976 149 G HN 0.541 nan 8.290 nan 0.000 0.546 150 K N 1.417 121.824 120.400 0.012 0.000 2.288 150 K HA 0.088 4.409 4.320 0.001 0.000 0.201 150 K C 0.231 176.838 176.600 0.011 0.000 1.048 150 K CA 1.023 57.319 56.287 0.015 0.000 0.956 150 K CB -0.016 32.495 32.500 0.019 0.000 0.746 150 K HN 0.464 nan 8.250 nan 0.000 0.461 151 D N 1.248 121.651 120.400 0.005 0.000 2.193 151 D HA 0.135 4.775 4.640 0.001 0.000 0.249 151 D C -0.292 176.013 176.300 0.008 0.000 1.034 151 D CA -0.278 53.726 54.000 0.006 0.000 0.902 151 D CB 1.321 42.119 40.800 -0.004 0.000 1.182 151 D HN -0.120 nan 8.370 nan 0.000 0.436 152 K N 0.682 121.074 120.400 -0.012 0.000 2.319 152 K HA 0.116 4.437 4.320 0.001 0.000 0.265 152 K C -0.273 176.292 176.600 -0.058 0.000 1.000 152 K CA -0.107 56.141 56.287 -0.064 0.000 0.943 152 K CB 0.386 32.806 32.500 -0.134 0.000 0.950 152 K HN 0.417 nan 8.250 nan 0.000 0.485 153 Y N -1.245 118.965 120.300 -0.150 0.000 2.487 153 Y HA 0.650 5.201 4.550 0.001 0.000 0.337 153 Y C -0.568 175.194 175.900 -0.230 0.000 1.076 153 Y CA -1.526 56.464 58.100 -0.183 0.000 1.115 153 Y CB 1.026 39.389 38.460 -0.162 0.000 1.235 153 Y HN 0.482 nan 8.280 nan 0.000 0.468 154 A N 1.752 124.476 122.820 -0.160 0.000 2.310 154 A HA 0.648 4.968 4.320 0.001 0.000 0.299 154 A C -0.529 177.017 177.584 -0.064 0.000 1.147 154 A CA -0.570 51.321 52.037 -0.244 0.000 0.818 154 A CB 0.111 18.961 19.000 -0.250 0.000 1.096 154 A HN 0.805 nan 8.150 nan 0.000 0.495 155 T N 2.432 116.925 114.554 -0.103 0.000 2.864 155 T HA 0.414 4.764 4.350 0.001 0.000 0.310 155 T C -0.438 174.240 174.700 -0.036 0.000 1.040 155 T CA -0.274 61.816 62.100 -0.017 0.000 0.977 155 T CB 0.759 69.653 68.868 0.044 0.000 0.976 155 T HN 0.393 nan 8.240 nan 0.000 0.459 156 V N 5.027 124.935 119.914 -0.010 0.000 2.432 156 V HA 0.368 4.489 4.120 0.001 0.000 0.271 156 V C 0.552 176.697 176.094 0.085 0.000 1.046 156 V CA -0.517 61.797 62.300 0.024 0.000 0.945 156 V CB 0.512 32.344 31.823 0.015 0.000 0.992 156 V HN 0.673 nan 8.190 nan 0.000 0.471 157 R N 4.424 124.940 120.500 0.026 0.000 2.295 157 R HA 0.593 4.934 4.340 0.001 0.000 0.324 157 R C -1.280 175.130 176.300 0.184 0.000 0.968 157 R CA -0.406 55.637 56.100 -0.095 0.000 0.837 157 R CB 1.673 31.556 30.300 -0.695 0.000 1.133 157 R HN 0.625 nan 8.270 nan 0.000 0.450 158 F N 0.776 120.824 119.950 0.164 0.000 2.574 158 F HA 0.411 4.938 4.527 0.001 0.000 0.313 158 F C 0.298 176.191 175.800 0.154 0.000 1.130 158 F CA -0.307 57.767 58.000 0.122 0.000 0.936 158 F CB 2.064 40.946 39.000 -0.196 0.000 1.219 158 F HN 0.719 nan 8.300 nan 0.000 0.445 159 G N 3.981 112.391 108.800 -0.650 0.000 2.324 159 G HA2 -0.116 3.844 3.960 0.001 0.000 0.292 159 G HA3 -0.116 3.844 3.960 0.001 0.000 0.292 159 G C -0.825 173.889 174.900 -0.310 0.000 1.079 159 G CA 0.107 44.791 45.100 -0.692 0.000 1.026 159 G HN 0.609 nan 8.290 nan 0.000 0.506 160 E N -0.403 119.615 120.200 -0.304 0.000 2.340 160 E HA 0.360 4.711 4.350 0.001 0.000 0.273 160 E C -2.557 173.780 176.600 -0.438 0.000 0.891 160 E CA -1.865 54.254 56.400 -0.469 0.000 0.757 160 E CB 2.558 31.736 29.700 -0.870 0.000 1.231 160 E HN 0.066 nan 8.360 nan 0.000 0.439 161 P HA 0.242 nan 4.420 nan 0.000 0.218 161 P C -0.478 176.708 177.300 -0.189 0.000 1.793 161 P CA 0.152 63.136 63.100 -0.194 0.000 0.941 161 P CB -0.092 31.528 31.700 -0.134 0.000 1.919 162 L N -0.334 120.736 121.223 -0.256 0.000 2.333 162 L HA 0.443 4.783 4.340 0.001 0.000 0.263 162 L C 0.788 177.704 176.870 0.077 0.000 1.014 162 L CA -1.215 53.552 54.840 -0.122 0.000 0.820 162 L CB 1.903 43.834 42.059 -0.213 0.000 1.352 162 L HN -0.055 nan 8.230 nan 0.000 0.421 163 S N 0.158 115.917 115.700 0.099 0.000 2.552 163 S HA 0.328 4.798 4.470 0.001 0.000 0.289 163 S C 1.080 175.788 174.600 0.179 0.000 1.304 163 S CA 0.341 58.607 58.200 0.110 0.000 1.063 163 S CB 0.758 63.997 63.200 0.065 0.000 0.848 163 S HN 1.154 nan 8.310 nan 0.000 0.499 164 G N 2.082 110.958 108.800 0.127 0.000 2.253 164 G HA2 -0.289 3.671 3.960 0.001 0.000 0.251 164 G HA3 -0.289 3.671 3.960 0.001 0.000 0.251 164 G C 0.014 174.969 174.900 0.091 0.000 0.998 164 G CA 0.281 45.432 45.100 0.085 0.000 0.621 164 G HN 0.852 nan 8.290 nan 0.000 0.524 165 Y N 1.741 122.052 120.300 0.018 0.000 2.544 165 Y HA 0.318 4.868 4.550 0.001 0.000 0.330 165 Y C 1.030 176.945 175.900 0.024 0.000 1.136 165 Y CA 0.360 58.473 58.100 0.022 0.000 1.417 165 Y CB 0.482 38.932 38.460 -0.016 0.000 1.229 165 Y HN 0.387 nan 8.280 nan 0.000 0.532 166 N N 1.086 119.889 118.700 0.171 0.000 2.529 166 N HA 0.078 4.818 4.740 0.001 0.000 0.278 166 N C 0.399 176.003 175.510 0.156 0.000 1.146 166 N CA 0.187 53.351 53.050 0.190 0.000 0.980 166 N CB 0.970 39.602 38.487 0.242 0.000 1.124 166 N HN 0.661 nan 8.380 nan 0.000 0.458 167 T N -1.649 112.973 114.554 0.112 0.000 3.043 167 T HA 0.155 4.505 4.350 0.001 0.000 0.272 167 T C -0.029 174.827 174.700 0.259 0.000 0.990 167 T CA -0.411 61.654 62.100 -0.059 0.000 0.897 167 T CB -0.169 68.651 68.868 -0.079 0.000 1.111 167 T HN 0.445 nan 8.240 nan 0.000 0.529 168 D N 0.828 121.468 120.400 0.401 0.000 2.295 168 D HA 0.196 4.836 4.640 0.001 0.000 0.248 168 D C 0.285 176.901 176.300 0.527 0.000 1.154 168 D CA -0.680 53.563 54.000 0.405 0.000 0.857 168 D CB 0.946 41.896 40.800 0.251 0.000 1.117 168 D HN 0.086 nan 8.370 nan 0.000 0.468 169 F N 4.875 125.025 119.950 0.333 0.000 2.202 169 F HA -0.184 4.343 4.527 0.000 0.000 0.301 169 F C 1.726 177.599 175.800 0.121 0.000 1.082 169 F CA 1.283 59.349 58.000 0.109 0.000 1.313 169 F CB 0.195 39.265 39.000 0.117 0.000 1.024 169 F HN 0.406 nan 8.300 nan 0.000 0.495 170 N N -0.063 118.767 118.700 0.216 0.000 2.300 170 N HA -0.099 4.641 4.740 0.001 0.000 0.179 170 N C 2.008 177.533 175.510 0.026 0.000 1.016 170 N CA 1.412 54.530 53.050 0.114 0.000 0.876 170 N CB -0.318 38.281 38.487 0.188 0.000 0.979 170 N HN 0.248 nan 8.380 nan 0.000 0.432 171 V N 1.394 121.354 119.914 0.077 0.000 2.453 171 V HA -0.173 3.948 4.120 0.001 0.000 0.247 171 V C 2.043 178.132 176.094 -0.007 0.000 1.048 171 V CA 1.044 63.380 62.300 0.059 0.000 1.049 171 V CB -0.690 31.204 31.823 0.118 0.000 0.672 171 V HN 0.112 nan 8.190 nan 0.000 0.457 172 F N 1.898 121.707 119.950 -0.235 0.000 2.065 172 F HA -0.243 4.284 4.527 0.001 0.000 0.298 172 F C 2.365 177.889 175.800 -0.460 0.000 1.112 172 F CA 2.379 60.109 58.000 -0.450 0.000 1.212 172 F CB -0.616 37.754 39.000 -1.049 0.000 0.975 172 F HN 0.102 nan 8.300 nan 0.000 0.476 173 V N -1.744 117.765 119.914 -0.676 0.000 2.515 173 V HA -0.231 3.889 4.120 0.001 0.000 0.250 173 V C 2.205 178.069 176.094 -0.384 0.000 1.058 173 V CA 2.290 64.214 62.300 -0.626 0.000 1.064 173 V CB -1.072 30.488 31.823 -0.437 0.000 0.675 173 V HN 0.482 nan 8.190 nan 0.000 0.461 174 D N 0.451 120.729 120.400 -0.203 0.000 2.178 174 D HA -0.220 4.420 4.640 0.001 0.000 0.201 174 D C 1.716 177.875 176.300 -0.235 0.000 0.980 174 D CA 1.745 55.699 54.000 -0.076 0.000 0.842 174 D CB -0.031 40.797 40.800 0.046 0.000 0.948 174 D HN 0.564 nan 8.370 nan 0.000 0.472 175 D N 0.609 120.846 120.400 -0.272 0.000 2.077 175 D HA -0.131 4.509 4.640 0.001 0.000 0.196 175 D C 2.297 178.392 176.300 -0.342 0.000 0.986 175 D CA 0.429 54.271 54.000 -0.263 0.000 0.829 175 D CB -0.216 40.448 40.800 -0.227 0.000 0.983 175 D HN 0.283 nan 8.370 nan 0.000 0.453 176 I N 1.684 121.958 120.570 -0.494 0.000 2.208 176 I HA -0.239 3.931 4.170 0.001 0.000 0.245 176 I C 2.564 178.453 176.117 -0.382 0.000 1.097 176 I CA 0.743 61.774 61.300 -0.449 0.000 1.363 176 I CB -1.532 36.123 38.000 -0.574 0.000 1.051 176 I HN -0.127 nan 8.210 nan 0.000 0.413 177 A N 1.153 123.672 122.820 -0.503 0.000 1.849 177 A HA -0.286 4.034 4.320 0.001 0.000 0.217 177 A C 2.577 179.840 177.584 -0.534 0.000 1.202 177 A CA 2.335 53.973 52.037 -0.665 0.000 0.629 177 A CB -0.912 17.313 19.000 -1.293 0.000 0.834 177 A HN 0.352 nan 8.150 nan 0.000 0.447 178 R N -0.549 119.643 120.500 -0.514 0.000 2.113 178 R HA -0.205 4.136 4.340 0.001 0.000 0.244 178 R C 2.329 178.555 176.300 -0.123 0.000 1.142 178 R CA 1.966 57.897 56.100 -0.282 0.000 0.953 178 R CB -0.532 29.654 30.300 -0.190 0.000 0.860 178 R HN 0.492 nan 8.270 nan 0.000 0.438 179 A N 0.501 123.269 122.820 -0.086 0.000 1.883 179 A HA -0.208 4.112 4.320 0.001 0.000 0.217 179 A C 2.253 179.883 177.584 0.077 0.000 1.186 179 A CA 1.895 53.964 52.037 0.053 0.000 0.624 179 A CB -0.500 18.490 19.000 -0.017 0.000 0.822 179 A HN 0.402 nan 8.150 nan 0.000 0.444 180 M N -0.966 118.644 119.600 0.017 0.000 2.229 180 M HA -0.008 4.472 4.480 0.001 0.000 0.264 180 M C 1.913 178.343 176.300 0.216 0.000 1.063 180 M CA 1.032 56.414 55.300 0.136 0.000 1.114 180 M CB -0.350 32.313 32.600 0.106 0.000 1.387 180 M HN 0.349 nan 8.290 nan 0.000 0.420 181 L N -0.606 120.670 121.223 0.090 0.000 2.395 181 L HA -0.146 4.194 4.340 0.001 0.000 0.218 181 L C 1.821 178.682 176.870 -0.015 0.000 1.130 181 L CA 1.036 55.923 54.840 0.080 0.000 0.826 181 L CB -0.089 41.958 42.059 -0.020 0.000 0.941 181 L HN 0.396 nan 8.230 nan 0.000 0.451 182 Q N -2.352 117.407 119.800 -0.068 0.000 2.126 182 Q HA 0.224 4.564 4.340 0.001 0.000 0.233 182 Q C -0.561 175.118 176.000 -0.536 0.000 0.788 182 Q CA -0.027 55.585 55.803 -0.317 0.000 0.968 182 Q CB 1.341 29.788 28.738 -0.485 0.000 1.163 182 Q HN 0.383 nan 8.270 nan 0.000 0.471 183 H N -0.856 118.344 119.070 0.217 0.000 2.974 183 H HA 0.264 4.821 4.556 0.001 0.000 0.366 183 H C -0.089 175.151 175.328 -0.147 0.000 1.155 183 H CA -0.444 55.647 56.048 0.071 0.000 1.186 183 H CB 1.814 31.568 29.762 -0.014 0.000 1.799 183 H HN -0.055 nan 8.280 nan 0.000 0.541 184 R N 1.317 121.471 120.500 -0.576 0.000 2.093 184 R HA 0.103 4.443 4.340 0.001 0.000 0.224 184 R C -0.169 175.929 176.300 -0.337 0.000 1.101 184 R CA 0.694 56.198 56.100 -0.993 0.000 0.979 184 R CB 0.456 29.974 30.300 -1.303 0.000 0.877 184 R HN 0.221 nan 8.270 nan 0.000 0.441 185 V N 2.314 122.120 119.914 -0.180 0.000 2.357 185 V HA 0.359 4.479 4.120 0.001 0.000 0.284 185 V C -0.496 175.585 176.094 -0.022 0.000 1.018 185 V CA -0.575 61.667 62.300 -0.096 0.000 0.841 185 V CB 1.579 33.342 31.823 -0.101 0.000 0.991 185 V HN 0.110 nan 8.190 nan 0.000 0.437 186 I N 4.900 125.454 120.570 -0.028 0.000 2.569 186 I HA 0.605 4.775 4.170 0.001 0.000 0.296 186 I C -0.583 175.512 176.117 -0.036 0.000 1.028 186 I CA -0.871 60.422 61.300 -0.011 0.000 1.082 186 I CB 2.312 40.306 38.000 -0.010 0.000 1.264 186 I HN 0.244 nan 8.210 nan 0.000 0.429 187 V N 6.492 126.395 119.914 -0.018 0.000 2.540 187 V HA 0.492 4.612 4.120 0.001 0.000 0.302 187 V C -0.216 175.863 176.094 -0.026 0.000 1.035 187 V CA -0.493 61.763 62.300 -0.074 0.000 0.873 187 V CB 1.968 33.690 31.823 -0.168 0.000 0.992 187 V HN 0.458 nan 8.190 nan 0.000 0.428 188 I N 3.888 124.461 120.570 0.005 0.000 2.362 188 I HA 0.494 4.664 4.170 0.001 0.000 0.289 188 I C -0.979 175.207 176.117 0.115 0.000 0.994 188 I CA -0.206 61.160 61.300 0.111 0.000 1.158 188 I CB 1.710 39.823 38.000 0.188 0.000 1.315 188 I HN 0.530 nan 8.210 nan 0.000 0.451 189 D N 4.970 125.471 120.400 0.169 0.000 2.476 189 D HA 0.394 5.035 4.640 0.001 0.000 0.251 189 D C -0.723 175.773 176.300 0.327 0.000 1.291 189 D CA -0.112 54.012 54.000 0.206 0.000 0.939 189 D CB 1.402 42.325 40.800 0.206 0.000 1.221 189 D HN 0.542 nan 8.370 nan 0.000 0.567 190 S N 2.332 118.192 115.700 0.267 0.000 2.709 190 S HA 0.446 4.916 4.470 0.001 0.000 0.302 190 S C 0.263 174.964 174.600 0.169 0.000 1.127 190 S CA -0.756 57.550 58.200 0.177 0.000 0.905 190 S CB 1.376 64.647 63.200 0.119 0.000 1.151 190 S HN 0.233 nan 8.310 nan 0.000 0.510 191 L N 1.371 122.677 121.223 0.139 0.000 2.591 191 L HA 0.369 4.709 4.340 0.001 0.000 0.228 191 L C 2.291 179.230 176.870 0.114 0.000 1.133 191 L CA 0.740 55.661 54.840 0.135 0.000 0.880 191 L CB -0.601 41.536 42.059 0.130 0.000 1.033 191 L HN 0.926 nan 8.230 nan 0.000 0.450 192 K N -0.336 120.119 120.400 0.091 0.000 2.032 192 K HA -0.235 4.085 4.320 0.001 0.000 0.209 192 K C 1.625 178.264 176.600 0.064 0.000 1.048 192 K CA 1.935 58.259 56.287 0.063 0.000 0.927 192 K CB -0.012 32.508 32.500 0.033 0.000 0.712 192 K HN 0.286 nan 8.250 nan 0.000 0.441 193 N N 0.619 119.358 118.700 0.065 0.000 2.309 193 N HA -0.134 4.607 4.740 0.001 0.000 0.182 193 N C 1.604 177.217 175.510 0.171 0.000 1.018 193 N CA 1.185 54.278 53.050 0.072 0.000 0.876 193 N CB -0.079 38.366 38.487 -0.070 0.000 0.972 193 N HN 0.294 nan 8.380 nan 0.000 0.434 194 V N -1.498 118.547 119.914 0.218 0.000 2.626 194 V HA 0.067 4.187 4.120 0.001 0.000 0.252 194 V C 0.946 177.107 176.094 0.112 0.000 1.067 194 V CA 0.945 63.359 62.300 0.190 0.000 1.081 194 V CB -0.282 31.684 31.823 0.238 0.000 0.686 194 V HN 0.031 nan 8.190 nan 0.000 0.468 208 S N 4.685 120.341 115.700 -0.074 0.000 2.719 208 S HA 0.620 5.090 4.470 0.001 0.000 0.285 208 S C 1.016 175.591 174.600 -0.041 0.000 1.137 208 S CA -0.668 57.479 58.200 -0.088 0.000 1.012 208 S CB 1.617 64.723 63.200 -0.157 0.000 1.134 208 S HN 0.635 nan 8.310 nan 0.000 0.544 209 R N -0.106 120.376 120.500 -0.031 0.000 2.066 209 R HA 0.017 4.357 4.340 0.001 0.000 0.232 209 R C 2.462 178.819 176.300 0.095 0.000 1.131 209 R CA 1.391 57.517 56.100 0.042 0.000 0.955 209 R CB -1.146 29.169 30.300 0.025 0.000 0.851 209 R HN 0.852 nan 8.270 nan 0.000 0.432 210 G N 0.178 108.985 108.800 0.011 0.000 2.443 210 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 210 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 210 G C 1.451 176.395 174.900 0.075 0.000 1.131 210 G CA 0.716 45.870 45.100 0.090 0.000 0.775 210 G HN 0.400 nan 8.290 nan 0.000 0.547 211 A N 0.627 123.294 122.820 -0.255 0.000 1.872 211 A HA 0.124 4.444 4.320 0.001 0.000 0.214 211 A C 2.121 179.779 177.584 0.123 0.000 1.187 211 A CA 1.402 53.360 52.037 -0.132 0.000 0.614 211 A CB -0.570 18.263 19.000 -0.278 0.000 0.826 211 A HN 0.392 nan 8.150 nan 0.000 0.442 212 F N 1.442 121.388 119.950 -0.007 0.000 2.161 212 F HA -0.211 4.316 4.527 0.000 0.000 0.300 212 F C 1.606 177.442 175.800 0.061 0.000 1.089 212 F CA 2.136 60.153 58.000 0.028 0.000 1.282 212 F CB -0.215 38.790 39.000 0.008 0.000 1.010 212 F HN 0.238 nan 8.300 nan 0.000 0.485 213 D N 0.399 120.852 120.400 0.088 0.000 2.144 213 D HA -0.174 4.467 4.640 0.001 0.000 0.199 213 D C 2.206 178.503 176.300 -0.006 0.000 0.984 213 D CA 1.295 55.307 54.000 0.021 0.000 0.834 213 D CB -0.540 40.341 40.800 0.135 0.000 0.955 213 D HN 0.361 nan 8.370 nan 0.000 0.465 214 L N 0.234 121.516 121.223 0.099 0.000 1.994 214 L HA -0.153 4.187 4.340 0.001 0.000 0.208 214 L C 1.962 178.844 176.870 0.019 0.000 1.071 214 L CA 1.215 56.118 54.840 0.105 0.000 0.745 214 L CB -0.369 41.853 42.059 0.271 0.000 0.892 214 L HN -0.006 nan 8.230 nan 0.000 0.431 215 L N -0.612 120.603 121.223 -0.012 0.000 2.043 215 L HA -0.222 4.118 4.340 0.001 0.000 0.212 215 L C 2.627 179.421 176.870 -0.126 0.000 1.075 215 L CA 1.953 56.758 54.840 -0.059 0.000 0.752 215 L CB -1.841 40.169 42.059 -0.081 0.000 0.891 215 L HN 0.334 nan 8.230 nan 0.000 0.432 216 S N -0.408 115.143 115.700 -0.248 0.000 2.368 216 S HA -0.142 4.328 4.470 0.001 0.000 0.224 216 S C 1.469 176.010 174.600 -0.099 0.000 1.029 216 S CA 1.399 59.461 58.200 -0.231 0.000 0.988 216 S CB -0.106 62.877 63.200 -0.362 0.000 0.838 216 S HN 0.472 nan 8.310 nan 0.000 0.462 217 D N 0.708 121.066 120.400 -0.070 0.000 2.262 217 D HA 0.189 4.829 4.640 0.001 0.000 0.212 217 D C 1.712 178.002 176.300 -0.018 0.000 0.964 217 D CA 0.145 54.127 54.000 -0.030 0.000 0.875 217 D CB -0.257 40.527 40.800 -0.028 0.000 0.996 217 D HN 0.270 nan 8.370 nan 0.000 0.497 218 I N 0.880 121.437 120.570 -0.022 0.000 2.394 218 I HA -0.114 4.056 4.170 0.001 0.000 0.251 218 I C 2.006 178.136 176.117 0.022 0.000 1.136 218 I CA 1.083 62.373 61.300 -0.016 0.000 1.425 218 I CB -0.030 37.956 38.000 -0.022 0.000 1.079 218 I HN -0.015 nan 8.210 nan 0.000 0.425 219 G N 0.398 109.212 108.800 0.024 0.000 2.459 219 G HA2 -0.314 3.646 3.960 0.001 0.000 0.217 219 G HA3 -0.314 3.646 3.960 0.001 0.000 0.217 219 G C 1.711 176.654 174.900 0.072 0.000 1.183 219 G CA 0.781 45.905 45.100 0.040 0.000 0.776 219 G HN 0.540 nan 8.290 nan 0.000 0.552 220 A N 0.121 122.987 122.820 0.076 0.000 1.968 220 A HA 0.161 4.482 4.320 0.001 0.000 0.217 220 A C 2.467 180.176 177.584 0.208 0.000 1.169 220 A CA 1.596 53.705 52.037 0.120 0.000 0.638 220 A CB -0.309 18.753 19.000 0.103 0.000 0.812 220 A HN 0.387 nan 8.150 nan 0.000 0.446 221 M N -0.429 119.281 119.600 0.183 0.000 2.080 221 M HA -0.198 4.282 4.480 0.001 0.000 0.260 221 M C 2.539 179.119 176.300 0.465 0.000 1.068 221 M CA 1.727 57.205 55.300 0.297 0.000 1.109 221 M CB -0.388 32.202 32.600 -0.017 0.000 1.342 221 M HN 0.479 nan 8.290 nan 0.000 0.405 222 A N 0.008 122.984 122.820 0.260 0.000 1.898 222 A HA 0.003 4.323 4.320 0.001 0.000 0.216 222 A C 2.323 180.055 177.584 0.247 0.000 1.181 222 A CA 1.745 53.928 52.037 0.242 0.000 0.620 222 A CB -0.922 18.162 19.000 0.139 0.000 0.819 222 A HN 0.506 nan 8.150 nan 0.000 0.442 223 A N -0.696 122.244 122.820 0.201 0.000 1.969 223 A HA -0.030 4.290 4.320 0.001 0.000 0.218 223 A C 2.393 180.106 177.584 0.216 0.000 1.169 223 A CA 1.949 54.086 52.037 0.166 0.000 0.635 223 A CB -0.673 18.386 19.000 0.099 0.000 0.810 223 A HN 0.428 nan 8.150 nan 0.000 0.445 224 S N -0.901 114.962 115.700 0.272 0.000 2.406 224 S HA -0.088 4.382 4.470 0.001 0.000 0.228 224 S C 2.085 176.844 174.600 0.265 0.000 1.020 224 S CA 1.417 59.784 58.200 0.278 0.000 0.965 224 S CB -0.207 63.152 63.200 0.265 0.000 0.798 224 S HN 0.625 nan 8.310 nan 0.000 0.488 225 R N 1.235 121.862 120.500 0.212 0.000 2.119 225 R HA 0.097 4.437 4.340 0.001 0.000 0.222 225 R C 1.257 177.721 176.300 0.274 0.000 1.088 225 R CA 1.342 57.478 56.100 0.059 0.000 0.984 225 R CB -0.679 29.759 30.300 0.231 0.000 0.884 225 R HN 0.369 nan 8.270 nan 0.000 0.447 226 G N -0.475 108.596 108.800 0.451 0.000 2.142 226 G HA2 -0.258 3.702 3.960 0.001 0.000 0.225 226 G HA3 -0.258 3.702 3.960 0.001 0.000 0.225 226 G C 0.178 175.321 174.900 0.404 0.000 1.015 226 G CA 0.245 45.663 45.100 0.529 0.000 0.716 226 G HN 0.650 nan 8.290 nan 0.000 0.508 227 C N -1.105 118.393 119.300 0.331 0.000 2.399 227 C HA 0.902 5.362 4.460 0.001 0.000 0.348 227 C C 0.646 175.700 174.990 0.106 0.000 1.183 227 C CA -1.096 58.022 59.018 0.167 0.000 2.023 227 C CB 1.890 29.757 27.740 0.213 0.000 2.361 227 C HN 0.953 nan 8.230 nan 0.000 0.521 228 V N 2.956 122.884 119.914 0.023 0.000 2.417 228 V HA 0.612 4.732 4.120 0.001 0.000 0.291 228 V C -0.447 175.642 176.094 -0.007 0.000 1.024 228 V CA -0.168 62.142 62.300 0.017 0.000 0.861 228 V CB 1.667 33.486 31.823 -0.007 0.000 0.985 228 V HN 0.897 nan 8.190 nan 0.000 0.436 229 V N 8.525 128.442 119.914 0.006 0.000 2.328 229 V HA 0.470 4.590 4.120 0.001 0.000 0.278 229 V C 0.000 176.079 176.094 -0.026 0.000 1.021 229 V CA -0.327 61.966 62.300 -0.011 0.000 0.838 229 V CB 1.275 33.100 31.823 0.003 0.000 0.999 229 V HN 0.701 nan 8.190 nan 0.000 0.447 230 I N 4.826 125.359 120.570 -0.062 0.000 2.306 230 I HA 0.669 4.840 4.170 0.001 0.000 0.288 230 I C 0.442 176.520 176.117 -0.066 0.000 1.036 230 I CA -0.140 61.106 61.300 -0.089 0.000 1.221 230 I CB 1.288 39.185 38.000 -0.172 0.000 1.385 230 I HN 0.637 nan 8.210 nan 0.000 0.472 231 A N 4.623 127.429 122.820 -0.024 0.000 2.342 231 A HA 0.708 5.028 4.320 0.001 0.000 0.323 231 A C -0.011 177.583 177.584 0.017 0.000 1.125 231 A CA -0.575 51.473 52.037 0.019 0.000 0.785 231 A CB 1.200 20.238 19.000 0.064 0.000 1.221 231 A HN 0.676 nan 8.150 nan 0.000 0.463 232 S N 2.009 117.728 115.700 0.033 0.000 2.452 232 S HA 0.582 5.053 4.470 0.001 0.000 0.284 232 S C -0.665 173.980 174.600 0.074 0.000 1.171 232 S CA -0.463 57.765 58.200 0.047 0.000 1.064 232 S CB 0.733 63.963 63.200 0.050 0.000 0.967 232 S HN 1.200 nan 8.310 nan 0.000 0.484 233 L N 3.357 124.626 121.223 0.078 0.000 2.349 233 L HA 0.609 4.949 4.340 0.001 0.000 0.278 233 L C -0.885 176.033 176.870 0.079 0.000 0.996 233 L CA -0.487 54.399 54.840 0.078 0.000 0.825 233 L CB 1.401 43.504 42.059 0.073 0.000 1.243 233 L HN 0.897 nan 8.230 nan 0.000 0.412 234 N N 5.766 124.507 118.700 0.069 0.000 2.446 234 N HA 0.616 5.356 4.740 0.001 0.000 0.265 234 N C -2.178 173.360 175.510 0.047 0.000 0.975 234 N CA -1.199 51.889 53.050 0.063 0.000 0.928 234 N CB 1.665 40.187 38.487 0.059 0.000 1.160 234 N HN 0.492 nan 8.380 nan 0.000 0.495 235 P HA 0.265 nan 4.420 nan 0.000 0.207 235 P C -0.177 177.137 177.300 0.024 0.000 1.109 235 P CA 0.605 63.724 63.100 0.032 0.000 0.736 235 P CB -0.073 31.647 31.700 0.032 0.000 0.912 236 T N -1.971 112.595 114.554 0.019 0.000 7.714 236 T HA -0.233 4.117 4.350 0.001 0.000 0.312 236 T C 1.360 176.065 174.700 0.009 0.000 1.937 236 T CA 1.301 63.408 62.100 0.012 0.000 2.886 236 T CB -2.674 66.201 68.868 0.011 0.000 2.426 236 T HN 0.371 nan 8.240 nan 0.000 1.226 237 S N 1.277 116.984 115.700 0.011 0.000 2.382 237 S HA -0.145 4.325 4.470 0.001 0.000 0.228 237 S C 1.228 175.832 174.600 0.006 0.000 1.027 237 S CA 1.451 59.656 58.200 0.009 0.000 0.991 237 S CB -0.359 62.848 63.200 0.011 0.000 0.823 237 S HN 0.702 nan 8.310 nan 0.000 0.469 238 N N 1.404 120.109 118.700 0.007 0.000 2.741 238 N HA -0.119 4.621 4.740 0.001 0.000 0.251 238 N C -1.693 173.820 175.510 0.006 0.000 1.112 238 N CA 1.146 54.200 53.050 0.006 0.000 0.750 238 N CB -1.485 37.004 38.487 0.003 0.000 1.119 238 N HN 0.497 nan 8.380 nan 0.000 0.561 239 D N 1.164 121.569 120.400 0.008 0.000 2.392 239 D HA 0.107 4.747 4.640 0.001 0.000 0.228 239 D C 0.861 177.167 176.300 0.010 0.000 1.074 239 D CA -0.361 53.643 54.000 0.007 0.000 0.838 239 D CB 0.572 41.377 40.800 0.007 0.000 1.067 239 D HN 0.165 nan 8.370 nan 0.000 0.511 240 D N 0.902 121.307 120.400 0.009 0.000 2.403 240 D HA -0.125 4.516 4.640 0.001 0.000 0.260 240 D C 0.786 177.093 176.300 0.012 0.000 1.243 240 D CA 0.188 54.195 54.000 0.010 0.000 0.918 240 D CB 0.553 41.358 40.800 0.009 0.000 0.939 240 D HN 0.322 nan 8.370 nan 0.000 0.507 241 K N -0.125 120.282 120.400 0.012 0.000 2.436 241 K HA 0.168 4.489 4.320 0.001 0.000 0.198 241 K C 1.598 178.209 176.600 0.018 0.000 1.174 241 K CA -0.208 56.087 56.287 0.013 0.000 0.951 241 K CB 0.675 33.180 32.500 0.009 0.000 1.040 241 K HN 0.099 nan 8.250 nan 0.000 0.536 242 I N 0.073 120.655 120.570 0.019 0.000 4.032 242 I HA -0.017 4.153 4.170 0.001 0.000 0.313 242 I C 1.508 177.642 176.117 0.028 0.000 1.272 242 I CA 0.135 61.450 61.300 0.025 0.000 1.307 242 I CB 0.925 38.938 38.000 0.021 0.000 1.155 242 I HN -0.118 nan 8.210 nan 0.000 0.431 243 V N 0.817 120.745 119.914 0.023 0.000 2.871 243 V HA -0.113 4.007 4.120 0.001 0.000 0.256 243 V C 1.581 177.691 176.094 0.026 0.000 1.082 243 V CA 1.797 64.111 62.300 0.024 0.000 1.105 243 V CB -0.322 31.511 31.823 0.018 0.000 0.713 243 V HN 0.407 nan 8.190 nan 0.000 0.473 244 E N -0.914 119.302 120.200 0.026 0.000 2.474 244 E HA 0.083 4.433 4.350 0.001 0.000 0.195 244 E C 1.422 178.044 176.600 0.037 0.000 1.039 244 E CA -0.023 56.394 56.400 0.028 0.000 0.881 244 E CB 0.567 30.281 29.700 0.024 0.000 0.970 244 E HN 0.445 nan 8.360 nan 0.000 0.486 245 L N -0.159 121.089 121.223 0.042 0.000 2.463 245 L HA 0.075 4.415 4.340 0.001 0.000 0.219 245 L C 0.857 177.760 176.870 0.053 0.000 1.088 245 L CA 0.589 55.462 54.840 0.055 0.000 0.849 245 L CB 1.050 43.147 42.059 0.063 0.000 1.012 245 L HN -0.110 nan 8.230 nan 0.000 0.468 246 V N -0.062 119.879 119.914 0.046 0.000 3.021 246 V HA 0.166 4.286 4.120 0.001 0.000 0.385 246 V C 1.017 177.135 176.094 0.040 0.000 1.303 246 V CA 0.260 62.587 62.300 0.045 0.000 1.471 246 V CB -0.523 31.326 31.823 0.044 0.000 1.419 246 V HN 0.390 nan 8.190 nan 0.000 0.551 247 K N -0.834 119.589 120.400 0.038 0.000 2.532 247 K HA 0.138 4.459 4.320 0.001 0.000 0.169 247 K C 1.486 178.105 176.600 0.032 0.000 1.870 247 K CA -0.065 56.241 56.287 0.032 0.000 1.217 247 K CB 0.650 33.167 32.500 0.028 0.000 1.863 247 K HN 0.187 nan 8.250 nan 0.000 0.566 248 E N 0.447 120.670 120.200 0.037 0.000 2.216 248 E HA 0.126 4.477 4.350 0.001 0.000 0.192 248 E C 1.629 178.251 176.600 0.036 0.000 0.973 248 E CA 0.811 57.234 56.400 0.038 0.000 0.851 248 E CB 0.551 30.279 29.700 0.048 0.000 0.804 248 E HN 0.324 nan 8.360 nan 0.000 0.477 249 A N 1.086 123.930 122.820 0.040 0.000 1.873 249 A HA -0.125 4.196 4.320 0.001 0.000 0.215 249 A C 2.439 180.041 177.584 0.030 0.000 1.186 249 A CA 1.730 53.788 52.037 0.034 0.000 0.616 249 A CB -0.407 18.619 19.000 0.043 0.000 0.823 249 A HN 0.147 nan 8.150 nan 0.000 0.442 250 S N -0.748 114.973 115.700 0.034 0.000 2.368 250 S HA -0.134 4.336 4.470 0.001 0.000 0.224 250 S C 2.006 176.621 174.600 0.024 0.000 1.029 250 S CA 1.285 59.505 58.200 0.032 0.000 0.988 250 S CB -0.319 62.904 63.200 0.037 0.000 0.838 250 S HN 0.652 nan 8.310 nan 0.000 0.462 251 R N 1.712 122.226 120.500 0.023 0.000 2.126 251 R HA -0.063 4.277 4.340 0.001 0.000 0.224 251 R C 0.382 176.689 176.300 0.013 0.000 1.128 251 R CA 1.847 57.958 56.100 0.018 0.000 0.895 251 R CB -0.193 30.119 30.300 0.020 0.000 0.817 251 R HN 0.426 nan 8.270 nan 0.000 0.435 252 S N -0.193 115.515 115.700 0.015 0.000 2.272 252 S HA 0.364 4.834 4.470 0.001 0.000 0.207 252 S C -0.533 174.071 174.600 0.007 0.000 1.336 252 S CA -0.893 57.313 58.200 0.010 0.000 1.259 252 S CB 0.902 64.110 63.200 0.013 0.000 1.130 252 S HN 0.358 nan 8.310 nan 0.000 0.444 253 N N 1.125 119.828 118.700 0.005 0.000 1.986 253 N HA 0.111 4.851 4.740 0.001 0.000 0.227 253 N C -0.514 174.999 175.510 0.004 0.000 1.387 253 N CA 0.236 53.284 53.050 -0.003 0.000 0.810 253 N CB 1.488 39.970 38.487 -0.008 0.000 1.140 253 N HN 0.625 nan 8.380 nan 0.000 0.504 254 S N -1.585 114.120 115.700 0.008 0.000 2.566 254 S HA 0.557 5.027 4.470 0.001 0.000 0.298 254 S C 0.856 175.458 174.600 0.004 0.000 1.083 254 S CA -0.418 57.788 58.200 0.011 0.000 0.978 254 S CB 2.120 65.330 63.200 0.017 0.000 1.073 254 S HN -0.040 nan 8.310 nan 0.000 0.491 255 T N 1.481 116.038 114.554 0.005 0.000 2.901 255 T HA 0.196 4.547 4.350 0.001 0.000 0.252 255 T C 0.639 175.328 174.700 -0.020 0.000 1.035 255 T CA 0.626 62.719 62.100 -0.011 0.000 1.142 255 T CB -0.193 68.674 68.868 -0.001 0.000 0.869 255 T HN 0.609 nan 8.240 nan 0.000 0.442 256 S N 0.416 116.119 115.700 0.005 0.000 2.689 256 S HA 0.774 5.245 4.470 0.001 0.000 0.306 256 S C -1.341 173.270 174.600 0.018 0.000 1.104 256 S CA -0.727 57.480 58.200 0.012 0.000 0.973 256 S CB 2.025 65.257 63.200 0.054 0.000 1.121 256 S HN 0.192 nan 8.310 nan 0.000 0.523 257 L N 1.735 122.970 121.223 0.019 0.000 2.470 257 L HA 0.641 4.981 4.340 0.001 0.000 0.268 257 L C -1.683 175.211 176.870 0.039 0.000 0.964 257 L CA -0.351 54.506 54.840 0.029 0.000 0.839 257 L CB 1.840 43.914 42.059 0.024 0.000 1.276 257 L HN 0.475 nan 8.230 nan 0.000 0.403 258 V N 6.288 126.239 119.914 0.061 0.000 2.407 258 V HA 0.547 4.668 4.120 0.001 0.000 0.291 258 V C -0.334 175.911 176.094 0.252 0.000 1.018 258 V CA -0.447 61.918 62.300 0.108 0.000 0.842 258 V CB 1.545 33.375 31.823 0.012 0.000 0.996 258 V HN 0.675 nan 8.190 nan 0.000 0.426 259 I N 4.292 125.033 120.570 0.285 0.000 2.545 259 I HA 0.597 4.767 4.170 0.001 0.000 0.292 259 I C 0.508 176.708 176.117 0.139 0.000 1.040 259 I CA -0.222 61.225 61.300 0.244 0.000 1.068 259 I CB 2.421 40.477 38.000 0.093 0.000 1.251 259 I HN 0.739 nan 8.210 nan 0.000 0.424 260 S N 4.158 119.727 115.700 -0.219 0.000 2.592 260 S HA 0.512 4.982 4.470 0.001 0.000 0.271 260 S C 0.129 174.504 174.600 -0.374 0.000 1.326 260 S CA -0.265 57.477 58.200 -0.763 0.000 1.024 260 S CB 1.307 63.747 63.200 -1.266 0.000 0.921 260 S HN 0.733 nan 8.310 nan 0.000 0.527 261 T N -1.094 113.246 114.554 -0.357 0.000 2.876 261 T HA 0.423 4.773 4.350 0.001 0.000 0.277 261 T C 0.316 174.911 174.700 -0.175 0.000 0.997 261 T CA -0.693 61.291 62.100 -0.192 0.000 0.966 261 T CB 0.328 69.122 68.868 -0.124 0.000 1.312 261 T HN 0.515 nan 8.240 nan 0.000 0.598 262 D N 0.099 120.435 120.400 -0.108 0.000 2.149 262 D HA 0.012 4.652 4.640 0.001 0.000 0.201 262 D C 0.795 177.050 176.300 -0.076 0.000 0.972 262 D CA 0.701 54.652 54.000 -0.081 0.000 0.835 262 D CB -0.362 40.407 40.800 -0.052 0.000 0.966 262 D HN 0.256 nan 8.370 nan 0.000 0.476 263 V N 2.836 122.707 119.914 -0.071 0.000 2.521 263 V HA -0.023 4.097 4.120 0.001 0.000 0.286 263 V C 0.190 176.242 176.094 -0.070 0.000 1.034 263 V CA -0.195 62.076 62.300 -0.049 0.000 1.045 263 V CB 0.902 32.709 31.823 -0.028 0.000 0.974 263 V HN -0.045 nan 8.190 nan 0.000 0.480 264 D N 3.798 124.177 120.400 -0.036 0.000 2.424 264 D HA 0.402 5.043 4.640 0.001 0.000 0.244 264 D C 1.154 177.463 176.300 0.016 0.000 1.134 264 D CA 1.499 55.486 54.000 -0.021 0.000 0.881 264 D CB 1.130 41.945 40.800 0.024 0.000 1.191 264 D HN 0.924 nan 8.370 nan 0.000 0.445 265 G N 2.108 110.919 108.800 0.019 0.000 2.162 265 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 265 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 265 G C 0.310 175.291 174.900 0.135 0.000 0.976 265 G CA 0.258 45.429 45.100 0.118 0.000 0.655 265 G HN 0.561 nan 8.290 nan 0.000 0.533 266 E N -0.649 119.524 120.200 -0.044 0.000 2.171 266 E HA 0.589 4.939 4.350 0.001 0.000 0.271 266 E C -0.820 175.679 176.600 -0.168 0.000 0.916 266 E CA -1.063 55.346 56.400 0.015 0.000 0.774 266 E CB 1.023 30.723 29.700 -0.001 0.000 1.128 266 E HN 0.239 nan 8.360 nan 0.000 0.403 267 W N 1.707 123.007 121.300 0.001 0.000 2.864 267 W HA 0.349 5.009 4.660 0.001 0.000 0.343 267 W C -0.433 176.056 176.519 -0.050 0.000 1.109 267 W CA -0.598 56.735 57.345 -0.020 0.000 1.192 267 W CB 1.597 31.042 29.460 -0.025 0.000 1.426 267 W HN 0.347 nan 8.180 nan 0.000 0.529 268 Q N 1.622 121.523 119.800 0.169 0.000 2.333 268 Q HA 0.558 4.898 4.340 0.001 0.000 0.265 268 Q C -1.251 174.742 176.000 -0.013 0.000 0.989 268 Q CA -0.546 55.276 55.803 0.032 0.000 0.842 268 Q CB 1.820 30.563 28.738 0.008 0.000 1.262 268 Q HN 0.369 nan 8.270 nan 0.000 0.451 269 V N 5.790 125.594 119.914 -0.183 0.000 2.370 269 V HA 0.351 4.471 4.120 0.001 0.000 0.279 269 V C -0.283 175.722 176.094 -0.148 0.000 1.029 269 V CA -0.525 61.648 62.300 -0.212 0.000 0.870 269 V CB 1.129 32.663 31.823 -0.481 0.000 0.984 269 V HN 0.666 nan 8.190 nan 0.000 0.451 270 L N 4.695 125.884 121.223 -0.056 0.000 2.337 270 L HA 0.447 4.788 4.340 0.001 0.000 0.269 270 L C 0.239 177.087 176.870 -0.035 0.000 1.018 270 L CA -0.143 54.674 54.840 -0.038 0.000 0.876 270 L CB 1.225 43.270 42.059 -0.022 0.000 1.236 270 L HN 0.534 nan 8.230 nan 0.000 0.436 271 T N 2.048 116.572 114.554 -0.050 0.000 2.856 271 T HA 0.331 4.681 4.350 0.001 0.000 0.292 271 T C 0.107 174.700 174.700 -0.179 0.000 0.980 271 T CA -0.313 61.728 62.100 -0.098 0.000 1.091 271 T CB 1.294 70.094 68.868 -0.113 0.000 0.936 271 T HN 0.409 nan 8.240 nan 0.000 0.503 272 R N 1.570 121.951 120.500 -0.198 0.000 2.229 272 R HA 0.303 4.644 4.340 0.001 0.000 0.328 272 R C 1.413 177.472 176.300 -0.403 0.000 1.009 272 R CA -0.256 55.710 56.100 -0.224 0.000 0.864 272 R CB 0.512 30.733 30.300 -0.133 0.000 1.085 272 R HN 0.823 nan 8.270 nan 0.000 0.453 273 T N -0.073 114.187 114.554 -0.491 0.000 3.081 273 T HA 0.333 4.684 4.350 0.001 0.000 0.250 273 T C 0.713 175.153 174.700 -0.433 0.000 1.100 273 T CA 0.219 61.834 62.100 -0.808 0.000 1.038 273 T CB 0.494 68.856 68.868 -0.844 0.000 0.962 273 T HN 0.660 nan 8.240 nan 0.000 0.516 274 G N 0.654 109.306 108.800 -0.247 0.000 2.353 274 G HA2 0.197 4.157 3.960 0.001 0.000 0.308 274 G HA3 0.197 4.157 3.960 0.001 0.000 0.308 274 G C -1.436 173.408 174.900 -0.093 0.000 1.418 274 G CA -0.964 44.047 45.100 -0.149 0.000 0.966 274 G HN 0.297 nan 8.290 nan 0.000 0.638 275 E N 0.187 120.344 120.200 -0.073 0.000 2.757 275 E HA 0.314 4.664 4.350 0.001 0.000 0.238 275 E C 1.474 178.060 176.600 -0.022 0.000 1.057 275 E CA 1.467 57.842 56.400 -0.041 0.000 0.952 275 E CB -0.493 29.183 29.700 -0.041 0.000 0.934 275 E HN 2.302 nan 8.360 nan 0.000 0.518 276 G N 3.960 112.757 108.800 -0.005 0.000 2.168 276 G HA2 -0.278 3.682 3.960 0.001 0.000 0.257 276 G HA3 -0.278 3.682 3.960 0.001 0.000 0.257 276 G C 0.152 175.064 174.900 0.020 0.000 0.997 276 G CA 0.562 45.673 45.100 0.020 0.000 0.708 276 G HN 0.465 nan 8.290 nan 0.000 0.520 277 L N -1.105 120.117 121.223 -0.001 0.000 2.376 277 L HA 0.518 4.859 4.340 0.001 0.000 0.267 277 L C 0.993 177.864 176.870 0.001 0.000 1.035 277 L CA -1.075 53.778 54.840 0.021 0.000 0.800 277 L CB 0.680 42.753 42.059 0.023 0.000 1.290 277 L HN 0.069 nan 8.230 nan 0.000 0.462 278 Q N 0.964 120.780 119.800 0.027 0.000 2.295 278 Q HA 0.341 4.682 4.340 0.001 0.000 0.259 278 Q C -0.301 175.680 176.000 -0.032 0.000 0.976 278 Q CA -0.537 55.274 55.803 0.013 0.000 0.923 278 Q CB 1.453 30.220 28.738 0.048 0.000 1.185 278 Q HN 0.634 nan 8.270 nan 0.000 0.410 279 A N 4.545 127.338 122.820 -0.047 0.000 2.524 279 A HA 0.174 4.494 4.320 0.001 0.000 0.250 279 A C -0.168 177.386 177.584 -0.050 0.000 1.078 279 A CA -0.102 51.889 52.037 -0.077 0.000 0.761 279 A CB 0.108 19.073 19.000 -0.058 0.000 1.012 279 A HN 0.741 nan 8.150 nan 0.000 0.500 280 L N 1.862 123.038 121.223 -0.077 0.000 2.399 280 L HA 0.552 4.892 4.340 0.001 0.000 0.266 280 L C 0.817 177.691 176.870 0.008 0.000 1.114 280 L CA -0.232 54.602 54.840 -0.011 0.000 0.804 280 L CB 1.699 43.763 42.059 0.009 0.000 1.146 280 L HN 0.778 nan 8.230 nan 0.000 0.451 281 T N 1.280 115.860 114.554 0.044 0.000 2.906 281 T HA 0.614 4.965 4.350 0.001 0.000 0.295 281 T C -1.213 173.545 174.700 0.096 0.000 1.061 281 T CA -0.434 61.685 62.100 0.033 0.000 1.000 281 T CB 0.971 69.845 68.868 0.010 0.000 1.103 281 T HN 0.849 nan 8.240 nan 0.000 0.486 282 H N -0.037 118.978 119.070 -0.092 0.000 2.950 282 H HA 0.470 5.026 4.556 0.001 0.000 0.307 282 H C -1.823 173.467 175.328 -0.064 0.000 1.403 282 H CA -0.742 55.229 56.048 -0.130 0.000 1.145 282 H CB 0.919 30.427 29.762 -0.422 0.000 1.844 282 H HN 0.564 nan 8.280 nan 0.000 0.515 283 T N 2.158 116.722 114.554 0.017 0.000 2.856 283 T HA 0.463 4.813 4.350 0.001 0.000 0.283 283 T C -0.331 174.448 174.700 0.133 0.000 1.008 283 T CA -0.725 61.395 62.100 0.033 0.000 0.997 283 T CB 1.449 70.362 68.868 0.074 0.000 0.992 283 T HN 0.242 nan 8.240 nan 0.000 0.454 284 L N 3.410 124.722 121.223 0.148 0.000 2.317 284 L HA 0.463 4.803 4.340 0.001 0.000 0.281 284 L C -0.048 176.966 176.870 0.240 0.000 1.024 284 L CA -0.433 54.540 54.840 0.221 0.000 0.810 284 L CB 1.668 43.850 42.059 0.205 0.000 1.240 284 L HN 0.524 nan 8.230 nan 0.000 0.427 285 Q N 2.013 121.958 119.800 0.243 0.000 2.274 285 Q HA 0.731 5.071 4.340 0.001 0.000 0.260 285 Q C -0.297 175.870 176.000 0.279 0.000 0.974 285 Q CA -0.466 55.499 55.803 0.269 0.000 0.876 285 Q CB 2.151 31.048 28.738 0.265 0.000 1.297 285 Q HN 0.725 nan 8.270 nan 0.000 0.446 286 T N -1.894 112.803 114.554 0.239 0.000 2.900 286 T HA 0.802 5.152 4.350 0.001 0.000 0.303 286 T C -0.493 174.238 174.700 0.051 0.000 1.142 286 T CA -0.748 61.368 62.100 0.028 0.000 1.007 286 T CB 1.669 70.533 68.868 -0.006 0.000 1.156 286 T HN 0.554 nan 8.240 nan 0.000 0.490 287 S N 0.828 116.476 115.700 -0.088 0.000 2.588 287 S HA 0.718 5.189 4.470 0.001 0.000 0.275 287 S C -1.513 173.010 174.600 -0.129 0.000 1.130 287 S CA -1.027 57.181 58.200 0.013 0.000 0.855 287 S CB 0.791 64.142 63.200 0.251 0.000 1.116 287 S HN 0.718 nan 8.310 nan 0.000 0.472 288 Y N 0.390 120.734 120.300 0.073 0.000 2.335 288 Y HA 0.689 5.239 4.550 0.001 0.000 0.323 288 Y C 1.254 177.177 175.900 0.038 0.000 1.224 288 Y CA 0.478 58.607 58.100 0.049 0.000 1.241 288 Y CB 1.318 39.808 38.460 0.050 0.000 1.235 288 Y HN 1.088 nan 8.280 nan 0.000 0.492 289 G N 0.244 109.159 108.800 0.192 0.000 3.234 289 G HA2 0.265 4.226 3.960 0.001 0.000 0.159 289 G HA3 0.265 4.226 3.960 0.001 0.000 0.159 289 G C -1.096 173.842 174.900 0.064 0.000 1.175 289 G CA -0.773 44.389 45.100 0.104 0.000 0.900 289 G HN 0.536 nan 8.290 nan 0.000 0.621 290 E N 0.137 120.338 120.200 0.003 0.000 2.392 290 E HA 0.160 4.510 4.350 0.001 0.000 0.264 290 E C -0.167 176.397 176.600 -0.060 0.000 1.024 290 E CA -0.226 56.096 56.400 -0.130 0.000 0.903 290 E CB 0.086 29.675 29.700 -0.184 0.000 0.963 290 E HN 0.542 nan 8.360 nan 0.000 0.432 291 H N 2.413 121.503 119.070 0.033 0.000 2.655 291 H HA -0.186 4.370 4.556 0.001 0.000 0.313 291 H C 0.227 175.579 175.328 0.041 0.000 1.141 291 H CA 0.827 56.889 56.048 0.023 0.000 1.138 291 H CB -1.932 27.838 29.762 0.014 0.000 1.446 291 H HN 0.602 nan 8.280 nan 0.000 0.415 292 S N -2.866 112.911 115.700 0.128 0.000 3.380 292 S HA -0.181 4.289 4.470 0.001 0.000 0.300 292 S C 0.801 175.566 174.600 0.275 0.000 1.255 292 S CA 0.714 59.022 58.200 0.180 0.000 0.963 292 S CB -1.143 62.115 63.200 0.098 0.000 1.106 292 S HN 0.383 nan 8.310 nan 0.000 0.629 293 V N 2.015 122.047 119.914 0.196 0.000 2.446 293 V HA 0.279 4.399 4.120 0.001 0.000 0.276 293 V C 0.393 176.545 176.094 0.098 0.000 1.030 293 V CA -0.051 62.326 62.300 0.129 0.000 1.033 293 V CB 0.980 32.859 31.823 0.093 0.000 0.993 293 V HN 0.425 nan 8.190 nan 0.000 0.477 294 L N 6.104 127.335 121.223 0.013 0.000 2.350 294 L HA 0.556 4.897 4.340 0.001 0.000 0.275 294 L C 0.375 177.156 176.870 -0.150 0.000 1.099 294 L CA 0.730 55.474 54.840 -0.160 0.000 0.808 294 L CB 1.680 43.568 42.059 -0.285 0.000 1.149 294 L HN 0.738 nan 8.230 nan 0.000 0.442 295 T N 5.367 119.801 114.554 -0.199 0.000 2.841 295 T HA 0.569 4.919 4.350 0.001 0.000 0.283 295 T C -0.301 174.211 174.700 -0.314 0.000 1.000 295 T CA -0.278 61.701 62.100 -0.203 0.000 0.977 295 T CB 1.081 69.846 68.868 -0.172 0.000 0.979 295 T HN 0.363 nan 8.240 nan 0.000 0.446 296 I N 3.669 124.132 120.570 -0.179 0.000 2.321 296 I HA 0.283 4.453 4.170 0.001 0.000 0.291 296 I C 0.589 176.687 176.117 -0.032 0.000 0.998 296 I CA -0.967 60.282 61.300 -0.085 0.000 1.227 296 I CB 0.669 38.739 38.000 0.117 0.000 1.368 296 I HN 0.531 nan 8.210 nan 0.000 0.466 297 H N 4.292 123.436 119.070 0.122 0.000 2.603 297 H HA 0.222 4.778 4.556 0.001 0.000 0.370 297 H C 0.554 175.900 175.328 0.031 0.000 1.225 297 H CA -0.092 56.000 56.048 0.073 0.000 1.410 297 H CB 1.122 30.920 29.762 0.060 0.000 1.495 297 H HN 0.577 nan 8.280 nan 0.000 0.602 298 T N 0.093 114.712 114.554 0.109 0.000 3.082 298 T HA 0.038 4.388 4.350 0.001 0.000 0.235 298 T C 0.968 175.671 174.700 0.004 0.000 0.991 298 T CA 0.381 62.459 62.100 -0.037 0.000 1.220 298 T CB 0.355 69.152 68.868 -0.118 0.000 0.909 298 T HN 0.455 nan 8.240 nan 0.000 0.424 314 T N -1.621 112.990 114.554 0.096 0.000 2.907 314 T HA 0.509 4.860 4.350 0.001 0.000 0.298 314 T C 0.511 175.249 174.700 0.064 0.000 1.017 314 T CA -0.726 61.416 62.100 0.071 0.000 1.118 314 T CB 0.648 69.553 68.868 0.061 0.000 0.948 314 T HN 0.398 nan 8.240 nan 0.000 0.531 315 V N 1.871 121.816 119.914 0.052 0.000 2.432 315 V HA 0.576 4.696 4.120 0.001 0.000 0.275 315 V C 0.039 176.150 176.094 0.029 0.000 1.043 315 V CA -1.106 61.219 62.300 0.042 0.000 0.925 315 V CB 0.505 32.354 31.823 0.044 0.000 0.985 315 V HN 0.992 nan 8.190 nan 0.000 0.466 316 I N 5.034 125.616 120.570 0.020 0.000 2.330 316 I HA 0.467 4.637 4.170 0.001 0.000 0.289 316 I C 0.295 176.417 176.117 0.008 0.000 1.001 316 I CA -0.480 60.828 61.300 0.013 0.000 1.193 316 I CB 0.854 38.858 38.000 0.008 0.000 1.345 316 I HN 0.688 nan 8.210 nan 0.000 0.461 317 K N 5.243 125.649 120.400 0.009 0.000 2.102 317 K HA 0.270 4.591 4.320 0.001 0.000 0.244 317 K C -0.178 176.425 176.600 0.005 0.000 1.021 317 K CA -0.442 55.850 56.287 0.008 0.000 0.913 317 K CB 0.439 32.945 32.500 0.009 0.000 1.062 317 K HN 0.633 nan 8.250 nan 0.000 0.485 318 N N 0.868 119.570 118.700 0.005 0.000 2.235 318 N HA -0.121 4.619 4.740 0.001 0.000 0.231 318 N C 0.274 175.787 175.510 0.005 0.000 1.330 318 N CA 0.959 54.011 53.050 0.004 0.000 0.898 318 N CB 0.268 38.757 38.487 0.005 0.000 1.151 318 N HN 0.715 nan 8.380 nan 0.000 0.472 319 D N -1.476 118.927 120.400 0.005 0.000 2.673 319 D HA -0.310 4.330 4.640 0.001 0.000 0.186 319 D C 0.430 176.733 176.300 0.004 0.000 1.079 319 D CA 2.090 56.092 54.000 0.004 0.000 1.050 319 D CB -1.012 39.791 40.800 0.004 0.000 1.118 319 D HN 0.686 nan 8.370 nan 0.000 0.426 320 E N -0.405 119.798 120.200 0.004 0.000 2.318 320 E HA 0.178 4.529 4.350 0.001 0.000 0.193 320 E C 2.144 178.745 176.600 0.002 0.000 0.998 320 E CA 0.495 56.897 56.400 0.003 0.000 0.859 320 E CB 0.157 29.860 29.700 0.004 0.000 0.812 320 E HN 0.504 nan 8.360 nan 0.000 0.492 321 L N 1.101 122.325 121.223 0.002 0.000 2.095 321 L HA -0.111 4.229 4.340 0.001 0.000 0.204 321 L C 2.308 179.180 176.870 0.004 0.000 1.080 321 L CA 1.063 55.904 54.840 0.002 0.000 0.759 321 L CB 0.129 42.189 42.059 0.001 0.000 0.914 321 L HN 0.011 nan 8.230 nan 0.000 0.439 322 E N -0.715 119.488 120.200 0.005 0.000 2.072 322 E HA -0.220 4.131 4.350 0.001 0.000 0.191 322 E C 2.254 178.856 176.600 0.004 0.000 0.985 322 E CA 1.354 57.757 56.400 0.006 0.000 0.801 322 E CB -0.064 29.640 29.700 0.006 0.000 0.750 322 E HN 0.377 nan 8.360 nan 0.000 0.452 323 S N 0.089 115.791 115.700 0.003 0.000 2.419 323 S HA -0.083 4.387 4.470 0.001 0.000 0.233 323 S C 1.954 176.553 174.600 -0.001 0.000 1.016 323 S CA 0.612 58.812 58.200 0.001 0.000 0.974 323 S CB 0.115 63.316 63.200 0.001 0.000 0.786 323 S HN 0.021 nan 8.310 nan 0.000 0.492 324 V N 1.608 121.522 119.914 -0.000 0.000 2.788 324 V HA 0.153 4.274 4.120 0.001 0.000 0.251 324 V C 1.154 177.249 176.094 0.000 0.000 1.068 324 V CA 0.754 63.053 62.300 -0.002 0.000 1.090 324 V CB -0.393 31.430 31.823 -0.000 0.000 0.710 324 V HN 0.449 nan 8.190 nan 0.000 0.467 325 L N 1.732 122.957 121.223 0.004 0.000 2.650 325 L HA 0.175 4.515 4.340 0.001 0.000 0.239 325 L C 0.531 177.404 176.870 0.004 0.000 1.412 325 L CA 0.334 55.178 54.840 0.007 0.000 1.219 325 L CB -0.772 41.293 42.059 0.011 0.000 1.534 325 L HN 0.221 nan 8.230 nan 0.000 0.430 326 R N 1.390 121.890 120.500 -0.001 0.000 3.436 326 R HA 0.223 4.564 4.340 0.001 0.000 0.247 326 R C 0.393 176.690 176.300 -0.005 0.000 1.434 326 R CA -0.144 55.953 56.100 -0.004 0.000 1.543 326 R CB 0.303 30.598 30.300 -0.009 0.000 1.289 326 R HN 0.349 nan 8.270 nan 0.000 0.664 327 R N 1.199 121.700 120.500 0.001 0.000 2.696 327 R HA 0.204 4.545 4.340 0.001 0.000 0.355 327 R C 0.609 176.912 176.300 0.004 0.000 1.138 327 R CA -0.156 55.946 56.100 0.003 0.000 1.059 327 R CB 0.640 30.947 30.300 0.012 0.000 1.380 327 R HN 0.275 nan 8.270 nan 0.000 0.578 328 L N -0.878 120.345 121.223 0.001 0.000 2.663 328 L HA 0.388 4.728 4.340 0.001 0.000 0.218 328 L C 0.878 177.747 176.870 -0.002 0.000 1.043 328 L CA 1.303 56.144 54.840 0.002 0.000 0.876 328 L CB 0.399 42.460 42.059 0.003 0.000 1.263 328 L HN 0.363 nan 8.230 nan 0.000 0.486 329 T N 0.000 114.551 114.554 -0.004 0.000 3.816 329 T HA 0.000 4.350 4.350 0.001 0.000 0.228 329 T CA 0.000 nan 62.100 nan 0.000 1.349 329 T CB 0.000 nan 68.868 nan 0.000 0.612 329 T HN 0.000 nan 8.240 nan 0.000 0.658