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_C 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 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 I N -0.560 119.930 120.570 -0.134 0.000 2.638 2 I HA 0.493 4.662 4.170 -0.001 0.000 0.286 2 I C -0.754 175.179 176.117 -0.306 0.000 1.088 2 I CA -0.140 61.098 61.300 -0.103 0.000 1.397 2 I CB 0.564 38.533 38.000 -0.053 0.000 1.414 2 I HN 0.540 nan 8.210 nan 0.000 0.566 3 H N 5.464 124.486 119.070 -0.080 0.000 2.637 3 H HA 0.569 5.124 4.556 -0.002 0.000 0.363 3 H C -0.964 174.100 175.328 -0.441 0.000 1.131 3 H CA -0.656 55.235 56.048 -0.261 0.000 1.183 3 H CB 2.457 32.054 29.762 -0.274 0.000 1.637 3 H HN 0.499 nan 8.280 nan 0.000 0.531 4 L N 3.347 124.324 121.223 -0.411 0.000 2.317 4 L HA 0.377 4.716 4.340 -0.001 0.000 0.281 4 L C -1.034 175.553 176.870 -0.471 0.000 1.024 4 L CA -0.689 53.956 54.840 -0.324 0.000 0.810 4 L CB 0.792 42.767 42.059 -0.140 0.000 1.240 4 L HN 0.460 nan 8.230 nan 0.000 0.427 5 Y N 0.096 120.461 120.300 0.107 0.000 2.545 5 Y HA 0.466 5.016 4.550 -0.001 0.000 0.348 5 Y C -0.370 175.579 175.900 0.081 0.000 1.002 5 Y CA -1.338 56.836 58.100 0.125 0.000 1.039 5 Y CB 1.777 40.359 38.460 0.203 0.000 1.271 5 Y HN 0.627 nan 8.280 nan 0.000 0.467 6 D N -0.446 120.114 120.400 0.267 0.000 2.654 6 D HA 0.619 5.258 4.640 -0.001 0.000 0.255 6 D C 0.824 177.228 176.300 0.174 0.000 1.101 6 D CA -0.484 53.612 54.000 0.161 0.000 1.116 6 D CB 0.788 41.651 40.800 0.105 0.000 1.348 6 D HN 0.561 nan 8.370 nan 0.000 0.609 7 A N 0.129 123.012 122.820 0.105 0.000 1.884 7 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 7 A C 1.844 179.516 177.584 0.147 0.000 1.197 7 A CA 2.216 54.316 52.037 0.106 0.000 0.637 7 A CB -0.971 18.064 19.000 0.058 0.000 0.827 7 A HN 0.594 nan 8.150 nan 0.000 0.450 8 K N 0.068 120.536 120.400 0.113 0.000 2.002 8 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 8 K C 2.487 179.155 176.600 0.114 0.000 1.048 8 K CA 1.810 58.153 56.287 0.094 0.000 0.930 8 K CB -0.294 32.248 32.500 0.068 0.000 0.714 8 K HN 0.669 nan 8.250 nan 0.000 0.438 9 S N 0.591 116.387 115.700 0.159 0.000 2.402 9 S HA -0.152 4.318 4.470 -0.001 0.000 0.229 9 S C 1.950 176.681 174.600 0.218 0.000 1.021 9 S CA 0.741 59.057 58.200 0.193 0.000 0.974 9 S CB -0.543 62.801 63.200 0.239 0.000 0.800 9 S HN 0.310 nan 8.310 nan 0.000 0.484 10 F N 3.049 123.044 119.950 0.076 0.000 2.113 10 F HA 0.125 4.651 4.527 -0.002 0.000 0.297 10 F C 2.558 178.294 175.800 -0.106 0.000 1.103 10 F CA 0.869 58.789 58.000 -0.133 0.000 1.248 10 F CB -0.884 38.016 39.000 -0.166 0.000 0.999 10 F HN 0.276 nan 8.300 nan 0.000 0.475 11 A N 1.055 123.900 122.820 0.041 0.000 1.940 11 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 11 A C 2.226 179.726 177.584 -0.140 0.000 1.176 11 A CA 2.135 54.144 52.037 -0.048 0.000 0.631 11 A CB -0.905 18.119 19.000 0.040 0.000 0.814 11 A HN 0.612 nan 8.150 nan 0.000 0.446 12 K N -0.734 119.609 120.400 -0.096 0.000 2.361 12 K HA 0.111 4.431 4.320 -0.001 0.000 0.196 12 K C 1.732 178.257 176.600 -0.125 0.000 1.039 12 K CA 0.881 57.118 56.287 -0.084 0.000 1.001 12 K CB -0.321 32.164 32.500 -0.025 0.000 0.795 12 K HN 0.309 nan 8.250 nan 0.000 0.495 13 L N 1.984 123.082 121.223 -0.208 0.000 2.027 13 L HA -0.057 4.282 4.340 -0.001 0.000 0.206 13 L C 2.394 179.078 176.870 -0.309 0.000 1.074 13 L CA 1.415 56.100 54.840 -0.259 0.000 0.745 13 L CB -0.308 41.531 42.059 -0.367 0.000 0.898 13 L HN 0.065 nan 8.230 nan 0.000 0.433 14 R N 0.130 120.354 120.500 -0.461 0.000 2.083 14 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 14 R C 2.243 178.463 176.300 -0.134 0.000 1.137 14 R CA 1.475 57.380 56.100 -0.325 0.000 0.951 14 R CB -1.396 28.677 30.300 -0.379 0.000 0.851 14 R HN 0.562 nan 8.270 nan 0.000 0.434 15 A N 1.075 123.813 122.820 -0.136 0.000 1.917 15 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 15 A C 2.380 179.957 177.584 -0.011 0.000 1.182 15 A CA 2.251 54.244 52.037 -0.073 0.000 0.633 15 A CB -0.585 18.366 19.000 -0.080 0.000 0.819 15 A HN 0.405 nan 8.150 nan 0.000 0.448 16 A N -1.271 121.520 122.820 -0.048 0.000 1.930 16 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 16 A C 2.103 179.664 177.584 -0.039 0.000 1.176 16 A CA 1.409 53.422 52.037 -0.040 0.000 0.632 16 A CB -0.450 18.511 19.000 -0.066 0.000 0.819 16 A HN 0.633 nan 8.150 nan 0.000 0.445 17 Q N -1.869 117.894 119.800 -0.060 0.000 2.084 17 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 17 Q C 1.971 177.993 176.000 0.037 0.000 0.978 17 Q CA 1.804 57.569 55.803 -0.063 0.000 0.844 17 Q CB -0.358 28.321 28.738 -0.099 0.000 0.898 17 Q HN 0.804 nan 8.270 nan 0.000 0.426 18 Y N 0.907 121.202 120.300 -0.009 0.000 2.128 18 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 18 Y C 2.246 178.240 175.900 0.156 0.000 1.154 18 Y CA 1.512 59.683 58.100 0.118 0.000 1.149 18 Y CB -0.432 38.065 38.460 0.062 0.000 0.976 18 Y HN 0.107 nan 8.280 nan 0.000 0.505 19 A N 0.384 123.375 122.820 0.285 0.000 1.940 19 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 19 A C 2.398 180.011 177.584 0.049 0.000 1.176 19 A CA 1.979 54.116 52.037 0.166 0.000 0.631 19 A CB -1.520 17.538 19.000 0.096 0.000 0.814 19 A HN 0.617 nan 8.150 nan 0.000 0.446 20 A N -1.922 120.896 122.820 -0.004 0.000 1.972 20 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 20 A C 1.966 179.526 177.584 -0.041 0.000 1.169 20 A CA 1.699 53.690 52.037 -0.077 0.000 0.635 20 A CB -0.480 18.408 19.000 -0.186 0.000 0.810 20 A HN 0.748 nan 8.150 nan 0.000 0.446 21 F N -1.691 118.138 119.950 -0.201 0.000 2.453 21 F HA 0.157 4.683 4.527 -0.002 0.000 0.284 21 F C 2.312 177.914 175.800 -0.329 0.000 1.065 21 F CA 0.970 58.793 58.000 -0.295 0.000 1.411 21 F CB 0.050 38.788 39.000 -0.437 0.000 1.131 21 F HN 0.268 nan 8.300 nan 0.000 0.582 22 H N -0.996 117.949 119.070 -0.208 0.000 2.448 22 H HA 0.045 4.600 4.556 -0.002 0.000 0.292 22 H C 1.980 177.207 175.328 -0.169 0.000 1.035 22 H CA 1.994 57.883 56.048 -0.264 0.000 1.349 22 H CB -0.109 29.456 29.762 -0.328 0.000 1.425 22 H HN 0.389 nan 8.280 nan 0.000 0.539 23 T N -2.631 111.936 114.554 0.021 0.000 2.989 23 T HA 0.043 4.392 4.350 -0.001 0.000 0.250 23 T C 0.500 175.194 174.700 -0.010 0.000 0.981 23 T CA -0.381 61.734 62.100 0.024 0.000 0.980 23 T CB 0.226 69.140 68.868 0.078 0.000 1.133 23 T HN -0.130 nan 8.240 nan 0.000 0.489 24 D N 2.851 123.240 120.400 -0.018 0.000 2.419 24 D HA 0.476 5.115 4.640 -0.001 0.000 0.236 24 D C 0.387 176.678 176.300 -0.015 0.000 1.165 24 D CA 0.348 54.346 54.000 -0.004 0.000 0.882 24 D CB 0.623 41.429 40.800 0.010 0.000 1.201 24 D HN 0.626 nan 8.370 nan 0.000 0.443 25 A N 2.813 125.641 122.820 0.013 0.000 2.520 25 A HA 0.299 4.618 4.320 -0.001 0.000 0.245 25 A C -2.111 175.485 177.584 0.021 0.000 1.072 25 A CA -0.911 51.134 52.037 0.014 0.000 0.761 25 A CB -0.262 18.757 19.000 0.030 0.000 1.004 25 A HN 0.308 nan 8.150 nan 0.000 0.499 26 P HA 0.253 nan 4.420 nan 0.000 0.264 26 P C 1.049 178.382 177.300 0.055 0.000 1.193 26 P CA 1.770 64.876 63.100 0.011 0.000 0.763 26 P CB 0.682 32.383 31.700 0.001 0.000 0.810 27 G N 2.645 111.499 108.800 0.089 0.000 2.179 27 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 27 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 27 G C 1.226 176.243 174.900 0.195 0.000 0.977 27 G CA 0.607 45.785 45.100 0.130 0.000 0.641 27 G HN 0.574 nan 8.290 nan 0.000 0.533 28 S N -1.307 114.499 115.700 0.176 0.000 2.414 28 S HA -0.030 4.439 4.470 -0.001 0.000 0.227 28 S C 1.864 176.607 174.600 0.239 0.000 1.022 28 S CA 1.247 59.551 58.200 0.174 0.000 0.958 28 S CB -0.512 62.765 63.200 0.129 0.000 0.797 28 S HN 0.753 nan 8.310 nan 0.000 0.493 29 W N 1.405 122.762 121.300 0.095 0.000 2.381 29 W HA -0.132 4.527 4.660 -0.001 0.000 0.301 29 W C 1.837 178.434 176.519 0.130 0.000 1.205 29 W CA 0.903 58.309 57.345 0.103 0.000 1.285 29 W CB -0.439 29.068 29.460 0.078 0.000 1.133 29 W HN 0.382 nan 8.180 nan 0.000 0.521 30 F N 2.366 122.364 119.950 0.080 0.000 2.120 30 F HA -0.287 4.240 4.527 -0.000 0.000 0.300 30 F C 1.934 177.657 175.800 -0.129 0.000 1.095 30 F CA 2.547 60.518 58.000 -0.048 0.000 1.249 30 F CB -0.738 38.279 39.000 0.027 0.000 0.995 30 F HN -0.245 nan 8.300 nan 0.000 0.480 31 D N -1.013 119.393 120.400 0.011 0.000 2.117 31 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 31 D C 2.306 178.471 176.300 -0.225 0.000 0.987 31 D CA 1.596 55.542 54.000 -0.090 0.000 0.829 31 D CB -0.739 40.089 40.800 0.047 0.000 0.961 31 D HN 0.491 nan 8.370 nan 0.000 0.460 32 H N 0.167 119.043 119.070 -0.323 0.000 2.353 32 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 32 H C 1.696 176.689 175.328 -0.557 0.000 1.090 32 H CA 2.138 57.935 56.048 -0.418 0.000 1.327 32 H CB 0.240 29.704 29.762 -0.495 0.000 1.383 32 H HN 0.229 nan 8.280 nan 0.000 0.508 33 T N -2.175 111.876 114.554 -0.838 0.000 3.055 33 T HA 0.020 4.370 4.350 -0.001 0.000 0.265 33 T C 2.172 176.447 174.700 -0.707 0.000 1.111 33 T CA 0.814 62.389 62.100 -0.874 0.000 1.118 33 T CB -0.218 68.139 68.868 -0.852 0.000 0.909 33 T HN 0.168 nan 8.240 nan 0.000 0.501 34 S N 1.554 116.843 115.700 -0.684 0.000 2.383 34 S HA 0.094 4.563 4.470 -0.001 0.000 0.227 34 S C 2.404 176.765 174.600 -0.397 0.000 1.026 34 S CA 0.968 58.837 58.200 -0.551 0.000 0.981 34 S CB -0.970 61.904 63.200 -0.544 0.000 0.818 34 S HN 0.739 nan 8.310 nan 0.000 0.472 35 G N 1.313 109.878 108.800 -0.392 0.000 2.422 35 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.218 35 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.218 35 G C 1.382 176.089 174.900 -0.322 0.000 1.146 35 G CA 0.901 45.816 45.100 -0.307 0.000 0.769 35 G HN 0.438 nan 8.290 nan 0.000 0.547 36 V N 0.587 120.233 119.914 -0.446 0.000 2.548 36 V HA -0.009 4.110 4.120 -0.001 0.000 0.249 36 V C 2.803 178.726 176.094 -0.285 0.000 1.055 36 V CA 1.016 63.086 62.300 -0.385 0.000 1.065 36 V CB -0.224 31.300 31.823 -0.499 0.000 0.681 36 V HN 0.315 nan 8.190 nan 0.000 0.462 37 L N -0.424 120.612 121.223 -0.311 0.000 2.109 37 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 37 L C 2.464 179.238 176.870 -0.159 0.000 1.086 37 L CA 1.421 56.128 54.840 -0.222 0.000 0.760 37 L CB -0.396 41.517 42.059 -0.242 0.000 0.910 37 L HN 0.328 nan 8.230 nan 0.000 0.437 38 E N -0.488 119.607 120.200 -0.175 0.000 2.274 38 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 38 E C 1.762 178.301 176.600 -0.103 0.000 0.996 38 E CA 1.067 57.390 56.400 -0.127 0.000 0.840 38 E CB 0.116 29.738 29.700 -0.130 0.000 0.772 38 E HN 0.422 nan 8.360 nan 0.000 0.491 39 S N -0.236 115.395 115.700 -0.116 0.000 2.660 39 S HA 0.127 4.596 4.470 -0.001 0.000 0.227 39 S C 0.419 174.978 174.600 -0.068 0.000 0.948 39 S CA -0.526 57.622 58.200 -0.088 0.000 0.948 39 S CB 0.211 63.353 63.200 -0.097 0.000 0.779 39 S HN -0.140 nan 8.310 nan 0.000 0.487 40 V N 2.554 122.428 119.914 -0.066 0.000 2.481 40 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 40 V C -0.051 176.028 176.094 -0.026 0.000 1.042 40 V CA -0.828 61.448 62.300 -0.041 0.000 0.928 40 V CB 1.080 32.879 31.823 -0.040 0.000 0.986 40 V HN 0.357 nan 8.190 nan 0.000 0.462 41 E N 2.761 122.957 120.200 -0.008 0.000 2.414 41 E HA 0.127 4.477 4.350 -0.001 0.000 0.263 41 E C -0.438 176.167 176.600 0.009 0.000 1.000 41 E CA -0.098 56.305 56.400 0.004 0.000 0.914 41 E CB 0.013 29.726 29.700 0.021 0.000 0.948 41 E HN 0.667 nan 8.360 nan 0.000 0.444 42 D N 1.491 121.895 120.400 0.006 0.000 2.478 42 D HA 0.277 4.916 4.640 -0.001 0.000 0.234 42 D C 1.398 177.715 176.300 0.028 0.000 1.154 42 D CA 1.344 55.349 54.000 0.008 0.000 0.874 42 D CB 0.378 41.181 40.800 0.005 0.000 1.198 42 D HN 0.588 nan 8.370 nan 0.000 0.455 43 G N 1.213 110.024 108.800 0.018 0.000 2.363 43 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.238 43 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.238 43 G C 0.616 175.507 174.900 -0.015 0.000 1.062 43 G CA 0.321 45.444 45.100 0.039 0.000 0.629 43 G HN 0.689 nan 8.290 nan 0.000 0.514 44 T N 4.648 119.197 114.554 -0.009 0.000 2.867 44 T HA 0.439 4.788 4.350 -0.001 0.000 0.297 44 T C -2.136 172.430 174.700 -0.223 0.000 0.989 44 T CA 0.058 62.086 62.100 -0.120 0.000 1.159 44 T CB 1.290 70.155 68.868 -0.006 0.000 0.928 44 T HN 0.230 nan 8.240 nan 0.000 0.538 45 P HA 0.106 nan 4.420 nan 0.000 0.267 45 P C 0.748 177.980 177.300 -0.114 0.000 1.205 45 P CA -0.206 62.721 63.100 -0.288 0.000 0.765 45 P CB 0.549 32.002 31.700 -0.411 0.000 0.828 46 V N 1.324 121.229 119.914 -0.014 0.000 3.484 46 V HA 0.381 4.500 4.120 -0.001 0.000 0.252 46 V C 0.168 176.365 176.094 0.173 0.000 1.282 46 V CA 0.325 62.696 62.300 0.117 0.000 1.104 46 V CB -0.084 31.844 31.823 0.175 0.000 0.868 46 V HN 0.271 nan 8.190 nan 0.000 0.457 47 L N 1.440 122.676 121.223 0.022 0.000 2.464 47 L HA 0.935 5.274 4.340 -0.001 0.000 0.266 47 L C -0.671 176.148 176.870 -0.086 0.000 0.965 47 L CA -0.340 54.394 54.840 -0.178 0.000 0.833 47 L CB 1.746 43.562 42.059 -0.404 0.000 1.296 47 L HN 0.291 nan 8.230 nan 0.000 0.405 48 A N 5.850 128.577 122.820 -0.154 0.000 2.343 48 A HA 0.832 5.152 4.320 -0.001 0.000 0.316 48 A C -1.321 176.219 177.584 -0.075 0.000 1.104 48 A CA -0.430 51.556 52.037 -0.085 0.000 0.768 48 A CB 1.073 20.001 19.000 -0.119 0.000 1.213 48 A HN 0.782 nan 8.150 nan 0.000 0.456 49 I N 1.551 122.121 120.570 -0.000 0.000 2.769 49 I HA 0.641 4.810 4.170 -0.001 0.000 0.298 49 I C 0.499 176.653 176.117 0.062 0.000 1.128 49 I CA -0.737 60.561 61.300 -0.004 0.000 1.031 49 I CB 2.080 40.045 38.000 -0.060 0.000 1.235 49 I HN 0.755 nan 8.210 nan 0.000 0.423 50 G N 6.127 114.980 108.800 0.088 0.000 2.364 50 G HA2 0.460 4.419 3.960 -0.001 0.000 0.267 50 G HA3 0.460 4.419 3.960 -0.001 0.000 0.267 50 G C -0.072 174.980 174.900 0.254 0.000 1.233 50 G CA -0.291 44.905 45.100 0.159 0.000 0.885 50 G HN 0.589 nan 8.290 nan 0.000 0.490 51 V N 1.102 121.174 119.914 0.265 0.000 3.441 51 V HA 0.418 4.537 4.120 -0.001 0.000 0.300 51 V C 1.497 177.803 176.094 0.355 0.000 1.062 51 V CA -0.189 62.322 62.300 0.352 0.000 1.064 51 V CB 1.110 33.125 31.823 0.320 0.000 1.197 51 V HN 0.798 nan 8.190 nan 0.000 0.451 52 E N 0.594 121.008 120.200 0.356 0.000 2.130 52 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 52 E C 2.129 178.748 176.600 0.031 0.000 0.998 52 E CA 1.948 58.408 56.400 0.101 0.000 0.806 52 E CB -0.133 29.641 29.700 0.123 0.000 0.738 52 E HN 1.005 nan 8.360 nan 0.000 0.459 53 S N -1.675 114.064 115.700 0.064 0.000 2.428 53 S HA 0.028 4.497 4.470 -0.001 0.000 0.230 53 S C 1.683 176.294 174.600 0.019 0.000 1.014 53 S CA 0.910 59.119 58.200 0.015 0.000 0.957 53 S CB 0.412 63.598 63.200 -0.024 0.000 0.784 53 S HN 0.492 nan 8.310 nan 0.000 0.499 54 G N 0.700 109.535 108.800 0.059 0.000 2.253 54 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.209 54 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.209 54 G C -0.300 174.641 174.900 0.069 0.000 0.997 54 G CA -0.032 45.109 45.100 0.069 0.000 0.640 54 G HN 0.505 nan 8.290 nan 0.000 0.496 55 D N 1.167 121.593 120.400 0.044 0.000 2.378 55 D HA 0.524 5.163 4.640 -0.001 0.000 0.238 55 D C 0.704 177.105 176.300 0.169 0.000 1.180 55 D CA 1.174 55.210 54.000 0.060 0.000 0.895 55 D CB 1.182 41.930 40.800 -0.087 0.000 1.192 55 D HN 0.783 nan 8.370 nan 0.000 0.438 56 A N 1.146 124.082 122.820 0.194 0.000 2.337 56 A HA 0.633 4.952 4.320 -0.001 0.000 0.329 56 A C -0.007 177.665 177.584 0.146 0.000 1.146 56 A CA -0.779 51.348 52.037 0.151 0.000 0.800 56 A CB 0.643 19.689 19.000 0.076 0.000 1.220 56 A HN 0.528 nan 8.150 nan 0.000 0.472 57 I N -0.238 120.355 120.570 0.039 0.000 2.577 57 I HA 0.845 5.015 4.170 -0.001 0.000 0.305 57 I C -0.777 175.199 176.117 -0.235 0.000 0.986 57 I CA -0.995 60.201 61.300 -0.174 0.000 1.189 57 I CB 1.725 39.570 38.000 -0.258 0.000 1.355 57 I HN 0.247 nan 8.210 nan 0.000 0.476 58 V N 4.094 123.732 119.914 -0.460 0.000 2.823 58 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 58 V C -0.764 174.937 176.094 -0.653 0.000 1.072 58 V CA -0.415 61.660 62.300 -0.374 0.000 0.937 58 V CB 1.908 33.582 31.823 -0.249 0.000 1.013 58 V HN 0.604 nan 8.190 nan 0.000 0.430 59 F N 1.673 121.528 119.950 -0.159 0.000 2.593 59 F HA 0.603 5.129 4.527 -0.002 0.000 0.320 59 F C 0.127 175.855 175.800 -0.119 0.000 1.060 59 F CA -0.817 57.103 58.000 -0.133 0.000 0.940 59 F CB 1.710 40.634 39.000 -0.128 0.000 1.268 59 F HN 0.680 nan 8.300 nan 0.000 0.475 60 D N 0.521 120.977 120.400 0.093 0.000 2.529 60 D HA 0.163 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 -0.612 53.406 54.000 0.031 0.000 1.070 60 D CB 0.637 41.433 40.800 -0.007 0.000 1.134 60 D HN 0.668 nan 8.370 nan 0.000 0.590 61 K N -0.318 120.096 120.400 0.023 0.000 2.281 61 K HA -0.146 4.173 4.320 -0.001 0.000 0.203 61 K C 0.554 177.151 176.600 -0.005 0.000 1.046 61 K CA 1.245 57.536 56.287 0.008 0.000 0.938 61 K CB -0.601 31.883 32.500 -0.027 0.000 0.737 61 K HN 0.335 nan 8.250 nan 0.000 0.458 62 N N 0.580 119.282 118.700 0.004 0.000 2.276 62 N HA 0.211 4.950 4.740 -0.001 0.000 0.212 62 N C -0.421 175.096 175.510 0.012 0.000 1.127 62 N CA 0.309 53.356 53.050 -0.005 0.000 0.834 62 N CB 0.852 39.336 38.487 -0.005 0.000 1.014 62 N HN 0.357 nan 8.380 nan 0.000 0.491 63 A N 0.271 123.113 122.820 0.037 0.000 2.872 63 A HA -0.208 4.111 4.320 -0.001 0.000 0.273 63 A C -0.075 177.633 177.584 0.205 0.000 1.442 63 A CA 0.796 52.870 52.037 0.061 0.000 0.801 63 A CB -1.350 17.607 19.000 -0.071 0.000 1.031 63 A HN 0.288 nan 8.150 nan 0.000 0.582 64 Q N -0.294 119.608 119.800 0.170 0.000 2.256 64 Q HA 0.367 4.706 4.340 -0.001 0.000 0.254 64 Q C 0.446 176.474 176.000 0.047 0.000 0.916 64 Q CA -0.331 55.536 55.803 0.108 0.000 0.932 64 Q CB 1.083 29.838 28.738 0.028 0.000 1.207 64 Q HN 0.623 nan 8.270 nan 0.000 0.426 65 R N 2.632 123.079 120.500 -0.089 0.000 2.489 65 R HA 0.220 4.560 4.340 -0.001 0.000 0.287 65 R C -0.281 175.839 176.300 -0.301 0.000 1.053 65 R CA -0.075 55.758 56.100 -0.444 0.000 1.036 65 R CB 0.292 30.329 30.300 -0.438 0.000 0.966 65 R HN 0.537 nan 8.270 nan 0.000 0.432 66 I N 5.619 125.980 120.570 -0.349 0.000 2.365 66 I HA 0.035 4.205 4.170 -0.001 0.000 0.291 66 I C 1.298 177.294 176.117 -0.202 0.000 1.004 66 I CA -0.384 60.787 61.300 -0.215 0.000 1.311 66 I CB 1.752 39.630 38.000 -0.203 0.000 1.401 66 I HN 0.591 nan 8.210 nan 0.000 0.491 67 V N 2.582 122.424 119.914 -0.119 0.000 3.212 67 V HA 0.531 4.650 4.120 -0.001 0.000 0.244 67 V C 0.671 176.742 176.094 -0.038 0.000 1.151 67 V CA 0.327 62.565 62.300 -0.102 0.000 1.119 67 V CB 0.075 31.848 31.823 -0.083 0.000 0.838 67 V HN 0.711 nan 8.190 nan 0.000 0.470 68 A N -0.584 122.240 122.820 0.006 0.000 2.437 68 A HA 0.780 5.100 4.320 -0.001 0.000 0.293 68 A C -1.754 175.905 177.584 0.124 0.000 1.038 68 A CA -0.377 51.688 52.037 0.046 0.000 0.708 68 A CB 1.404 20.416 19.000 0.020 0.000 1.251 68 A HN 0.573 nan 8.150 nan 0.000 0.409 69 Y N 2.054 122.336 120.300 -0.031 0.000 2.307 69 Y HA 0.441 4.989 4.550 -0.002 0.000 0.323 69 Y C -0.222 175.669 175.900 -0.016 0.000 1.100 69 Y CA -0.424 57.660 58.100 -0.026 0.000 1.140 69 Y CB 1.428 39.867 38.460 -0.034 0.000 1.159 69 Y HN 0.706 nan 8.280 nan 0.000 0.436 70 K N 3.769 123.956 120.400 -0.355 0.000 2.355 70 K HA 0.027 4.346 4.320 -0.001 0.000 0.270 70 K C -0.089 176.357 176.600 -0.257 0.000 1.003 70 K CA -0.215 55.924 56.287 -0.246 0.000 0.957 70 K CB 0.557 32.924 32.500 -0.222 0.000 0.939 70 K HN 0.670 nan 8.250 nan 0.000 0.482 71 E N 2.802 122.949 120.200 -0.089 0.000 2.585 71 E HA -0.142 4.207 4.350 -0.001 0.000 0.252 71 E C -0.583 175.994 176.600 -0.038 0.000 0.981 71 E CA 0.713 57.102 56.400 -0.019 0.000 0.943 71 E CB 0.468 30.169 29.700 0.001 0.000 0.923 71 E HN 0.175 nan 8.360 nan 0.000 0.486 72 K N 2.542 122.965 120.400 0.038 0.000 2.371 72 K HA 0.338 4.657 4.320 -0.001 0.000 0.251 72 K C -1.515 175.133 176.600 0.080 0.000 0.934 72 K CA -0.682 55.636 56.287 0.052 0.000 0.798 72 K CB 2.024 34.592 32.500 0.114 0.000 1.204 72 K HN 0.386 nan 8.250 nan 0.000 0.427 73 S N 1.658 117.391 115.700 0.055 0.000 2.502 73 S HA 0.516 4.985 4.470 -0.001 0.000 0.304 73 S C -0.925 173.706 174.600 0.051 0.000 1.097 73 S CA -0.727 57.505 58.200 0.054 0.000 1.045 73 S CB 1.676 64.899 63.200 0.038 0.000 1.019 73 S HN 0.319 nan 8.310 nan 0.000 0.481 74 V N 3.139 123.088 119.914 0.058 0.000 2.540 74 V HA 0.491 4.611 4.120 -0.001 0.000 0.302 74 V C -0.018 176.102 176.094 0.044 0.000 1.035 74 V CA -0.939 61.391 62.300 0.051 0.000 0.873 74 V CB 1.703 33.562 31.823 0.060 0.000 0.992 74 V HN 0.745 nan 8.190 nan 0.000 0.428 75 K N 2.615 123.035 120.400 0.032 0.000 2.172 75 K HA 0.743 5.062 4.320 -0.001 0.000 0.276 75 K C 0.084 176.697 176.600 0.021 0.000 1.013 75 K CA -0.212 56.089 56.287 0.024 0.000 0.913 75 K CB 1.446 33.956 32.500 0.017 0.000 1.055 75 K HN 0.926 nan 8.250 nan 0.000 0.461 76 A N 2.522 125.350 122.820 0.014 0.000 2.242 76 A HA 0.161 4.480 4.320 -0.001 0.000 0.304 76 A C 0.733 178.313 177.584 -0.007 0.000 1.100 76 A CA -0.354 51.686 52.037 0.005 0.000 0.860 76 A CB 0.658 19.656 19.000 -0.004 0.000 1.168 76 A HN 0.983 nan 8.150 nan 0.000 0.503 77 E N -0.559 119.631 120.200 -0.017 0.000 2.482 77 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 77 E C -0.043 176.533 176.600 -0.040 0.000 1.047 77 E CA 1.062 57.449 56.400 -0.023 0.000 0.869 77 E CB 0.106 29.794 29.700 -0.019 0.000 0.836 77 E HN 0.717 nan 8.360 nan 0.000 0.520 78 D N -1.347 119.021 120.400 -0.054 0.000 2.440 78 D HA 0.080 4.719 4.640 -0.001 0.000 0.216 78 D C 0.663 176.940 176.300 -0.039 0.000 1.150 78 D CA 0.266 54.229 54.000 -0.062 0.000 0.832 78 D CB 0.460 41.199 40.800 -0.103 0.000 0.992 78 D HN 0.137 nan 8.370 nan 0.000 0.502 79 G N 1.404 110.189 108.800 -0.024 0.000 2.368 79 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.290 79 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.290 79 G C -0.078 174.816 174.900 -0.009 0.000 1.098 79 G CA 0.307 45.399 45.100 -0.013 0.000 1.073 79 G HN 0.771 nan 8.290 nan 0.000 0.511 80 S N -1.781 113.915 115.700 -0.006 0.000 2.614 80 S HA 0.719 5.188 4.470 -0.001 0.000 0.288 80 S C -0.451 174.158 174.600 0.015 0.000 1.137 80 S CA -0.646 57.555 58.200 0.001 0.000 0.992 80 S CB 2.756 65.951 63.200 -0.008 0.000 1.026 80 S HN 1.171 nan 8.310 nan 0.000 0.486 81 V N 2.477 122.406 119.914 0.024 0.000 2.406 81 V HA 0.528 4.647 4.120 -0.001 0.000 0.272 81 V C 0.575 176.702 176.094 0.055 0.000 1.043 81 V CA -0.522 61.799 62.300 0.036 0.000 0.915 81 V CB 1.114 32.957 31.823 0.032 0.000 0.988 81 V HN 0.965 nan 8.190 nan 0.000 0.466 82 S N 4.455 120.198 115.700 0.071 0.000 2.452 82 S HA 0.559 5.028 4.470 -0.001 0.000 0.284 82 S C -0.453 174.205 174.600 0.097 0.000 1.171 82 S CA -0.450 57.815 58.200 0.107 0.000 1.064 82 S CB 0.770 64.054 63.200 0.140 0.000 0.967 82 S HN 0.519 nan 8.310 nan 0.000 0.484 83 V N 6.383 126.357 119.914 0.100 0.000 2.384 83 V HA 0.539 4.658 4.120 -0.001 0.000 0.287 83 V C -0.448 175.696 176.094 0.084 0.000 1.020 83 V CA -0.653 61.698 62.300 0.085 0.000 0.850 83 V CB 1.548 33.413 31.823 0.070 0.000 0.987 83 V HN 0.708 nan 8.190 nan 0.000 0.436 84 V N 4.526 124.500 119.914 0.099 0.000 2.540 84 V HA 0.670 4.789 4.120 -0.001 0.000 0.302 84 V C -0.485 175.715 176.094 0.176 0.000 1.035 84 V CA -0.537 61.820 62.300 0.095 0.000 0.873 84 V CB 1.663 33.520 31.823 0.056 0.000 0.992 84 V HN 0.948 nan 8.190 nan 0.000 0.428 85 Q N 2.722 122.604 119.800 0.137 0.000 2.313 85 Q HA 0.631 4.970 4.340 -0.001 0.000 0.260 85 Q C -2.289 173.782 176.000 0.118 0.000 0.972 85 Q CA -0.357 55.547 55.803 0.168 0.000 0.886 85 Q CB 2.673 31.470 28.738 0.098 0.000 1.373 85 Q HN 0.611 nan 8.270 nan 0.000 0.416 86 V N 3.254 123.259 119.914 0.152 0.000 2.495 86 V HA 0.560 4.679 4.120 -0.001 0.000 0.298 86 V C -0.626 175.516 176.094 0.079 0.000 1.031 86 V CA -0.509 61.838 62.300 0.079 0.000 0.871 86 V CB 1.752 33.588 31.823 0.021 0.000 0.988 86 V HN 0.765 nan 8.190 nan 0.000 0.432 87 E N 3.650 123.893 120.200 0.071 0.000 2.275 87 E HA 0.349 4.698 4.350 -0.001 0.000 0.270 87 E C -0.206 176.448 176.600 0.090 0.000 0.882 87 E CA -0.708 55.732 56.400 0.067 0.000 0.758 87 E CB 1.195 30.933 29.700 0.063 0.000 1.195 87 E HN 0.700 nan 8.360 nan 0.000 0.419 88 N N 3.006 121.744 118.700 0.063 0.000 2.714 88 N HA -0.261 4.479 4.740 -0.001 0.000 0.252 88 N C 0.448 176.002 175.510 0.073 0.000 1.014 88 N CA 1.952 55.048 53.050 0.076 0.000 0.735 88 N CB -1.175 37.377 38.487 0.109 0.000 0.924 88 N HN 0.929 nan 8.380 nan 0.000 0.540 89 G N -2.528 106.234 108.800 -0.063 0.000 2.179 89 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 89 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 89 G C 0.069 174.625 174.900 -0.572 0.000 0.977 89 G CA 0.528 45.442 45.100 -0.310 0.000 0.641 89 G HN 0.462 nan 8.290 nan 0.000 0.533 90 F N -0.477 119.442 119.950 -0.052 0.000 2.577 90 F HA 0.702 5.228 4.527 -0.001 0.000 0.318 90 F C 0.548 176.323 175.800 -0.041 0.000 1.065 90 F CA -1.100 56.870 58.000 -0.050 0.000 0.929 90 F CB 1.666 40.651 39.000 -0.025 0.000 1.237 90 F HN 0.086 nan 8.300 nan 0.000 0.468 91 M N 2.971 122.662 119.600 0.153 0.000 2.238 91 M HA 0.133 4.612 4.480 -0.001 0.000 0.350 91 M C 0.451 176.805 176.300 0.091 0.000 1.321 91 M CA 0.461 55.806 55.300 0.076 0.000 1.097 91 M CB 0.787 33.408 32.600 0.035 0.000 1.713 91 M HN 0.773 nan 8.290 nan 0.000 0.455 92 K N 2.695 123.137 120.400 0.069 0.000 2.350 92 K HA 0.198 4.517 4.320 -0.001 0.000 0.196 92 K C -0.192 176.438 176.600 0.049 0.000 1.084 92 K CA 0.555 56.877 56.287 0.059 0.000 0.967 92 K CB 0.725 33.259 32.500 0.057 0.000 0.950 92 K HN 0.738 nan 8.250 nan 0.000 0.512 93 Q N -0.747 119.084 119.800 0.051 0.000 2.331 93 Q HA 0.477 4.816 4.340 -0.001 0.000 0.272 93 Q C -0.661 175.365 176.000 0.043 0.000 1.062 93 Q CA -0.650 55.184 55.803 0.051 0.000 0.806 93 Q CB 2.567 31.337 28.738 0.055 0.000 1.312 93 Q HN 0.339 nan 8.270 nan 0.000 0.431 94 G N 1.304 110.137 108.800 0.054 0.000 2.260 94 G HA2 0.005 3.964 3.960 -0.001 0.000 0.250 94 G HA3 0.005 3.964 3.960 -0.001 0.000 0.250 94 G C -1.751 173.205 174.900 0.094 0.000 1.340 94 G CA -0.663 44.462 45.100 0.042 0.000 1.056 94 G HN 0.809 nan 8.290 nan 0.000 0.471 95 H N -0.289 118.804 119.070 0.038 0.000 2.961 95 H HA 0.675 5.230 4.556 -0.002 0.000 0.371 95 H C -0.437 174.905 175.328 0.023 0.000 1.190 95 H CA -0.923 55.148 56.048 0.037 0.000 1.138 95 H CB 1.240 31.029 29.762 0.045 0.000 1.816 95 H HN 0.713 nan 8.280 nan 0.000 0.551 96 R N 0.907 121.494 120.500 0.145 0.000 2.590 96 R HA 0.436 4.775 4.340 -0.001 0.000 0.274 96 R C 0.475 176.852 176.300 0.128 0.000 1.061 96 R CA 0.768 56.909 56.100 0.068 0.000 1.081 96 R CB 0.559 30.897 30.300 0.063 0.000 0.984 96 R HN 1.008 nan 8.270 nan 0.000 0.448 97 G N 1.900 110.682 108.800 -0.029 0.000 2.384 97 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.204 97 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.204 97 G C -1.541 173.268 174.900 -0.150 0.000 1.237 97 G CA -0.906 44.143 45.100 -0.085 0.000 1.060 97 G HN 0.587 nan 8.290 nan 0.000 0.514 98 W N 0.762 122.144 121.300 0.136 0.000 2.356 98 W HA 0.565 5.224 4.660 -0.002 0.000 0.311 98 W C 1.421 178.017 176.519 0.128 0.000 1.328 98 W CA -0.557 56.845 57.345 0.094 0.000 1.251 98 W CB 0.594 30.105 29.460 0.085 0.000 1.280 98 W HN 0.409 nan 8.180 nan 0.000 0.524 99 L N 4.887 126.242 121.223 0.220 0.000 2.591 99 L HA 0.080 4.419 4.340 -0.001 0.000 0.228 99 L C 0.535 177.494 176.870 0.147 0.000 1.133 99 L CA -0.069 54.814 54.840 0.071 0.000 0.880 99 L CB -0.841 41.167 42.059 -0.085 0.000 1.033 99 L HN 0.300 nan 8.230 nan 0.000 0.450 100 V N -5.558 114.483 119.914 0.212 0.000 3.001 100 V HA 0.510 4.629 4.120 -0.001 0.000 0.314 100 V C -0.838 175.331 176.094 0.124 0.000 1.099 100 V CA -1.052 61.325 62.300 0.129 0.000 0.989 100 V CB 2.369 34.227 31.823 0.057 0.000 1.040 100 V HN -0.174 nan 8.190 nan 0.000 0.434 101 D N 1.739 122.182 120.400 0.071 0.000 2.336 101 D HA 0.391 5.030 4.640 -0.001 0.000 0.249 101 D C 0.631 176.922 176.300 -0.015 0.000 1.213 101 D CA 0.122 54.161 54.000 0.065 0.000 0.870 101 D CB 1.185 42.029 40.800 0.073 0.000 1.076 101 D HN 0.642 nan 8.370 nan 0.000 0.483 102 L N 2.363 123.558 121.223 -0.047 0.000 2.357 102 L HA 0.015 4.354 4.340 -0.001 0.000 0.211 102 L C 2.186 179.102 176.870 0.077 0.000 1.075 102 L CA 0.675 55.425 54.840 -0.151 0.000 0.830 102 L CB -0.012 41.827 42.059 -0.368 0.000 0.996 102 L HN 0.439 nan 8.230 nan 0.000 0.467 103 T N -3.883 110.794 114.554 0.206 0.000 3.040 103 T HA 0.282 4.631 4.350 -0.001 0.000 0.252 103 T C 1.547 176.417 174.700 0.285 0.000 1.064 103 T CA 0.486 62.808 62.100 0.371 0.000 1.110 103 T CB 0.357 69.384 68.868 0.264 0.000 0.921 103 T HN 0.370 nan 8.240 nan 0.000 0.480 104 G N 2.178 111.103 108.800 0.208 0.000 2.698 104 G HA2 -0.452 3.507 3.960 -0.001 0.000 0.337 104 G HA3 -0.452 3.507 3.960 -0.001 0.000 0.337 104 G C 0.697 175.731 174.900 0.222 0.000 1.196 104 G CA 0.854 46.067 45.100 0.189 0.000 0.965 104 G HN 0.589 nan 8.290 nan 0.000 0.550 105 E N -0.505 119.803 120.200 0.180 0.000 2.460 105 E HA 0.335 4.684 4.350 -0.001 0.000 0.200 105 E C 0.697 177.288 176.600 -0.015 0.000 1.011 105 E CA -0.373 56.106 56.400 0.132 0.000 0.912 105 E CB 0.108 29.892 29.700 0.140 0.000 0.953 105 E HN 0.244 nan 8.360 nan 0.000 0.494 106 L N 2.481 123.720 121.223 0.027 0.000 2.358 106 L HA 0.203 4.542 4.340 -0.001 0.000 0.274 106 L C -0.521 176.289 176.870 -0.101 0.000 1.136 106 L CA -0.372 54.429 54.840 -0.064 0.000 0.970 106 L CB 0.650 42.656 42.059 -0.088 0.000 1.314 106 L HN -0.084 nan 8.230 nan 0.000 0.427 107 V N 0.542 120.383 119.914 -0.122 0.000 3.046 107 V HA 0.956 5.075 4.120 -0.001 0.000 0.316 107 V C 0.772 176.805 176.094 -0.101 0.000 1.104 107 V CA -0.235 62.012 62.300 -0.088 0.000 1.006 107 V CB 1.380 33.164 31.823 -0.065 0.000 1.058 107 V HN 0.730 nan 8.190 nan 0.000 0.440 108 G N 0.678 109.439 108.800 -0.066 0.000 2.160 108 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 108 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 108 G C 0.123 174.962 174.900 -0.103 0.000 1.022 108 G CA 0.138 45.200 45.100 -0.065 0.000 0.741 108 G HN 1.205 nan 8.290 nan 0.000 0.508 109 C N -0.025 119.191 119.300 -0.139 0.000 2.358 109 C HA 0.779 5.238 4.460 -0.001 0.000 0.354 109 C C 1.034 175.941 174.990 -0.138 0.000 1.183 109 C CA -0.269 58.643 59.018 -0.177 0.000 2.150 109 C CB 1.831 29.384 27.740 -0.313 0.000 2.361 109 C HN 0.502 nan 8.230 nan 0.000 0.535 110 S N 2.412 118.039 115.700 -0.122 0.000 2.468 110 S HA 0.272 4.742 4.470 -0.001 0.000 0.190 110 S C -2.649 171.970 174.600 0.032 0.000 1.445 110 S CA -0.482 57.680 58.200 -0.064 0.000 1.084 110 S CB -0.049 63.063 63.200 -0.147 0.000 1.175 110 S HN 0.576 nan 8.310 nan 0.000 0.484 111 P HA -0.009 nan 4.420 nan 0.000 0.263 111 P C 0.194 177.558 177.300 0.108 0.000 1.195 111 P CA -0.069 63.006 63.100 -0.041 0.000 0.762 111 P CB 0.427 32.040 31.700 -0.144 0.000 0.799 112 V N 5.645 125.600 119.914 0.068 0.000 2.557 112 V HA -0.071 4.048 4.120 -0.001 0.000 0.301 112 V C 1.250 177.389 176.094 0.074 0.000 1.026 112 V CA 0.756 63.059 62.300 0.004 0.000 1.137 112 V CB 0.785 32.453 31.823 -0.258 0.000 0.917 112 V HN 0.418 nan 8.190 nan 0.000 0.484 113 V N 6.248 126.223 119.914 0.101 0.000 3.125 113 V HA 0.640 4.759 4.120 -0.001 0.000 0.249 113 V C 0.723 176.849 176.094 0.052 0.000 1.113 113 V CA 1.211 63.563 62.300 0.087 0.000 1.106 113 V CB 0.314 32.183 31.823 0.076 0.000 0.768 113 V HN 1.358 nan 8.190 nan 0.000 0.468 114 A N -0.381 122.486 122.820 0.079 0.000 2.583 114 A HA 0.630 4.949 4.320 -0.001 0.000 0.292 114 A C -1.125 176.552 177.584 0.155 0.000 1.045 114 A CA -0.463 51.624 52.037 0.084 0.000 0.672 114 A CB 1.105 20.131 19.000 0.042 0.000 1.283 114 A HN 0.252 nan 8.150 nan 0.000 0.419 115 E N 0.196 120.480 120.200 0.141 0.000 2.171 115 E HA 0.717 5.066 4.350 -0.001 0.000 0.271 115 E C -1.800 174.972 176.600 0.286 0.000 0.916 115 E CA -0.454 56.047 56.400 0.168 0.000 0.774 115 E CB 1.295 31.018 29.700 0.039 0.000 1.128 115 E HN 0.821 nan 8.360 nan 0.000 0.403 116 F N 3.141 123.204 119.950 0.188 0.000 2.605 116 F HA 0.446 4.972 4.527 -0.002 0.000 0.320 116 F C 0.331 176.244 175.800 0.188 0.000 1.159 116 F CA 0.203 58.293 58.000 0.151 0.000 0.999 116 F CB 1.821 40.876 39.000 0.092 0.000 1.258 116 F HN 0.613 nan 8.300 nan 0.000 0.464 117 G N 3.252 111.635 108.800 -0.695 0.000 2.249 117 G HA2 0.114 4.073 3.960 -0.001 0.000 0.273 117 G HA3 0.114 4.073 3.960 -0.001 0.000 0.273 117 G C 1.113 175.834 174.900 -0.299 0.000 1.036 117 G CA 0.851 45.643 45.100 -0.514 0.000 0.824 117 G HN 2.415 nan 8.290 nan 0.000 0.504 118 G N -1.444 107.201 108.800 -0.259 0.000 2.168 118 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 118 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 118 G C 0.127 174.748 174.900 -0.466 0.000 0.997 118 G CA 0.898 45.810 45.100 -0.313 0.000 0.708 118 G HN 1.364 nan 8.290 nan 0.000 0.520 119 H N -0.147 118.827 119.070 -0.159 0.000 2.529 119 H HA 0.397 4.952 4.556 -0.002 0.000 0.348 119 H C 0.605 175.776 175.328 -0.261 0.000 1.079 119 H CA -0.716 55.137 56.048 -0.326 0.000 1.198 119 H CB 1.091 30.454 29.762 -0.664 0.000 1.521 119 H HN 0.252 nan 8.280 nan 0.000 0.514 120 R N 2.661 123.042 120.500 -0.197 0.000 2.438 120 R HA 0.208 4.548 4.340 -0.001 0.000 0.287 120 R C -0.776 175.386 176.300 -0.230 0.000 1.077 120 R CA -0.140 55.809 56.100 -0.252 0.000 1.034 120 R CB 0.591 30.526 30.300 -0.609 0.000 0.993 120 R HN 0.465 nan 8.270 nan 0.000 0.459 121 Y N 0.280 120.612 120.300 0.054 0.000 2.377 121 Y HA 0.397 4.946 4.550 -0.002 0.000 0.339 121 Y C 0.386 176.411 175.900 0.209 0.000 1.011 121 Y CA -0.713 57.490 58.100 0.171 0.000 1.093 121 Y CB 1.995 40.520 38.460 0.109 0.000 1.201 121 Y HN 0.635 nan 8.280 nan 0.000 0.455 122 A N 1.963 125.046 122.820 0.439 0.000 2.316 122 A HA 0.573 4.892 4.320 -0.001 0.000 0.284 122 A C 0.205 177.907 177.584 0.197 0.000 1.115 122 A CA -0.473 51.767 52.037 0.339 0.000 0.812 122 A CB 0.110 19.215 19.000 0.176 0.000 1.064 122 A HN 0.794 nan 8.150 nan 0.000 0.489 123 S N 0.970 116.766 115.700 0.160 0.000 2.641 123 S HA 0.762 5.231 4.470 -0.001 0.000 0.261 123 S C 0.753 175.412 174.600 0.099 0.000 1.257 123 S CA 0.214 58.490 58.200 0.126 0.000 0.983 123 S CB 0.630 63.926 63.200 0.161 0.000 0.990 123 S HN 2.685 nan 8.310 nan 0.000 0.572 124 G N -0.022 108.836 108.800 0.098 0.000 2.416 124 G HA2 0.047 4.006 3.960 -0.001 0.000 0.203 124 G HA3 0.047 4.006 3.960 -0.001 0.000 0.203 124 G C -0.732 174.202 174.900 0.057 0.000 1.227 124 G CA -0.221 44.926 45.100 0.079 0.000 1.041 124 G HN 1.258 nan 8.290 nan 0.000 0.546 125 M N 0.858 120.483 119.600 0.042 0.000 2.113 125 M HA 0.673 5.152 4.480 -0.001 0.000 0.352 125 M C -0.417 175.897 176.300 0.023 0.000 1.170 125 M CA -0.509 54.808 55.300 0.030 0.000 1.053 125 M CB 1.545 34.161 32.600 0.028 0.000 1.601 125 M HN 0.654 nan 8.290 nan 0.000 0.459 126 V N 7.337 127.259 119.914 0.013 0.000 2.370 126 V HA 0.443 4.562 4.120 -0.001 0.000 0.283 126 V C -0.149 175.945 176.094 0.001 0.000 1.023 126 V CA -0.513 61.792 62.300 0.007 0.000 0.857 126 V CB 1.076 32.894 31.823 -0.008 0.000 0.985 126 V HN 0.792 nan 8.190 nan 0.000 0.443 127 I N 5.083 125.662 120.570 0.014 0.000 2.321 127 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 127 I C -0.304 175.831 176.117 0.031 0.000 0.998 127 I CA -0.528 60.787 61.300 0.025 0.000 1.227 127 I CB 1.849 39.873 38.000 0.039 0.000 1.368 127 I HN 0.302 nan 8.210 nan 0.000 0.466 128 V N 6.191 126.116 119.914 0.019 0.000 2.334 128 V HA 0.365 4.484 4.120 -0.001 0.000 0.267 128 V C 0.220 176.389 176.094 0.126 0.000 1.040 128 V CA 0.037 62.358 62.300 0.034 0.000 0.866 128 V CB 0.958 32.724 31.823 -0.095 0.000 1.019 128 V HN 0.816 nan 8.190 nan 0.000 0.468 129 T N 3.007 117.681 114.554 0.199 0.000 2.716 129 T HA 0.924 5.273 4.350 -0.001 0.000 0.286 129 T C -0.197 174.621 174.700 0.197 0.000 1.052 129 T CA 0.338 62.543 62.100 0.176 0.000 1.024 129 T CB 1.955 70.886 68.868 0.105 0.000 1.349 129 T HN 1.248 nan 8.240 nan 0.000 0.525 130 G N 0.918 109.782 108.800 0.106 0.000 2.357 130 G HA2 0.375 4.334 3.960 -0.001 0.000 0.289 130 G HA3 0.375 4.334 3.960 -0.001 0.000 0.289 130 G C -1.873 173.034 174.900 0.012 0.000 1.302 130 G CA -0.469 44.652 45.100 0.034 0.000 0.936 130 G HN 0.713 nan 8.290 nan 0.000 0.513 131 K N -0.396 119.984 120.400 -0.033 0.000 2.535 131 K HA 0.659 4.978 4.320 -0.001 0.000 0.251 131 K C 0.233 176.799 176.600 -0.056 0.000 0.942 131 K CA 0.476 56.747 56.287 -0.026 0.000 0.798 131 K CB 1.693 34.183 32.500 -0.017 0.000 1.267 131 K HN 2.515 nan 8.250 nan 0.000 0.434 132 G N 2.126 110.902 108.800 -0.040 0.000 2.297 132 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.209 132 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.209 132 G C -0.163 174.714 174.900 -0.039 0.000 1.267 132 G CA -0.496 44.575 45.100 -0.048 0.000 1.127 132 G HN 0.551 nan 8.290 nan 0.000 0.498 133 N N 0.520 119.193 118.700 -0.045 0.000 2.453 133 N HA 0.014 4.754 4.740 -0.001 0.000 0.183 133 N C 0.889 176.406 175.510 0.012 0.000 1.041 133 N CA 1.290 54.330 53.050 -0.016 0.000 0.900 133 N CB -0.113 38.365 38.487 -0.015 0.000 0.961 133 N HN 0.453 nan 8.380 nan 0.000 0.443 134 S N -0.485 115.193 115.700 -0.037 0.000 2.562 134 S HA 0.494 4.964 4.470 -0.001 0.000 0.275 134 S C 0.548 175.262 174.600 0.191 0.000 1.281 134 S CA -0.861 57.357 58.200 0.029 0.000 1.045 134 S CB 1.918 64.924 63.200 -0.323 0.000 0.962 134 S HN 0.222 nan 8.310 nan 0.000 0.503 135 G N 1.625 110.649 108.800 0.372 0.000 2.335 135 G HA2 0.406 4.365 3.960 -0.001 0.000 0.316 135 G HA3 0.406 4.365 3.960 -0.001 0.000 0.316 135 G C 0.255 175.406 174.900 0.418 0.000 1.129 135 G CA -0.650 44.660 45.100 0.350 0.000 0.899 135 G HN 0.590 nan 8.290 nan 0.000 0.448 136 K N 1.194 121.786 120.400 0.321 0.000 2.062 136 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 136 K C 2.736 179.383 176.600 0.079 0.000 1.051 136 K CA 1.477 57.894 56.287 0.218 0.000 0.941 136 K CB -0.216 32.399 32.500 0.192 0.000 0.719 136 K HN 0.466 nan 8.250 nan 0.000 0.440 137 T N 1.535 116.168 114.554 0.133 0.000 2.684 137 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 137 T C -1.098 173.716 174.700 0.191 0.000 1.036 137 T CA 1.462 63.659 62.100 0.162 0.000 1.148 137 T CB -0.926 68.060 68.868 0.196 0.000 0.863 137 T HN 0.119 nan 8.240 nan 0.000 0.436 138 P HA -0.005 nan 4.420 nan 0.000 0.219 138 P C 1.504 178.802 177.300 -0.003 0.000 1.146 138 P CA 0.600 63.787 63.100 0.145 0.000 0.808 138 P CB -0.090 31.764 31.700 0.257 0.000 0.779 139 L N -0.079 121.072 121.223 -0.120 0.000 2.068 139 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 139 L C 2.227 178.889 176.870 -0.347 0.000 1.076 139 L CA 1.245 55.866 54.840 -0.365 0.000 0.753 139 L CB -1.004 40.583 42.059 -0.787 0.000 0.910 139 L HN -0.141 nan 8.230 nan 0.000 0.439 140 V N -3.401 116.348 119.914 -0.275 0.000 2.490 140 V HA -0.279 3.840 4.120 -0.001 0.000 0.250 140 V C 2.406 178.260 176.094 -0.399 0.000 1.061 140 V CA 1.917 64.027 62.300 -0.317 0.000 1.064 140 V CB -1.295 30.373 31.823 -0.258 0.000 0.670 140 V HN 0.522 nan 8.190 nan 0.000 0.461 141 H N 0.815 119.755 119.070 -0.217 0.000 2.395 141 H HA 0.190 4.745 4.556 -0.001 0.000 0.299 141 H C 2.518 177.628 175.328 -0.364 0.000 1.070 141 H CA 1.745 57.652 56.048 -0.234 0.000 1.356 141 H CB -0.080 29.673 29.762 -0.015 0.000 1.401 141 H HN 0.581 nan 8.280 nan 0.000 0.524 142 A N 0.993 123.701 122.820 -0.187 0.000 1.898 142 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 142 A C 2.418 179.750 177.584 -0.421 0.000 1.181 142 A CA 1.020 52.900 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 0.252 nan 8.150 nan 0.000 0.442 143 L N -0.037 120.907 121.223 -0.466 0.000 2.156 143 L HA 0.092 4.431 4.340 -0.001 0.000 0.208 143 L C 2.382 178.886 176.870 -0.609 0.000 1.095 143 L CA 1.836 56.348 54.840 -0.547 0.000 0.770 143 L CB -0.994 40.776 42.059 -0.482 0.000 0.914 143 L HN 0.313 nan 8.230 nan 0.000 0.439 144 G N -1.047 107.340 108.800 -0.688 0.000 2.459 144 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 144 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 144 G C 1.490 175.835 174.900 -0.926 0.000 1.183 144 G CA 0.728 45.269 45.100 -0.931 0.000 0.776 144 G HN 0.419 nan 8.290 nan 0.000 0.552 145 E N 1.146 120.817 120.200 -0.881 0.000 2.058 145 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 145 E C 2.829 179.218 176.600 -0.352 0.000 0.997 145 E CA 1.348 57.529 56.400 -0.364 0.000 0.801 145 E CB -0.418 29.189 29.700 -0.154 0.000 0.746 145 E HN 0.280 nan 8.360 nan 0.000 0.450 146 A N 1.187 123.670 122.820 -0.562 0.000 1.902 146 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 146 A C 2.435 179.643 177.584 -0.627 0.000 1.181 146 A CA 1.241 52.770 52.037 -0.846 0.000 0.623 146 A CB -0.613 17.369 19.000 -1.697 0.000 0.818 146 A HN 0.314 nan 8.150 nan 0.000 0.443 147 L N -0.824 120.076 121.223 -0.538 0.000 2.313 147 L HA -0.006 4.333 4.340 -0.001 0.000 0.214 147 L C 2.670 179.418 176.870 -0.204 0.000 1.119 147 L CA 0.591 55.231 54.840 -0.334 0.000 0.809 147 L CB -0.685 41.165 42.059 -0.349 0.000 0.933 147 L HN 0.485 nan 8.230 nan 0.000 0.449 148 G N -0.085 108.595 108.800 -0.201 0.000 2.422 148 G HA2 0.041 4.001 3.960 -0.001 0.000 0.218 148 G HA3 0.041 4.001 3.960 -0.001 0.000 0.218 148 G C 1.293 176.158 174.900 -0.057 0.000 1.146 148 G CA 0.825 45.873 45.100 -0.088 0.000 0.769 148 G HN 0.503 nan 8.290 nan 0.000 0.547 149 G N 0.631 109.394 108.800 -0.063 0.000 2.646 149 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.324 149 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.324 149 G C 1.257 176.161 174.900 0.007 0.000 1.195 149 G CA 1.135 46.229 45.100 -0.009 0.000 0.976 149 G HN 0.533 nan 8.290 nan 0.000 0.546 150 K N 1.417 121.824 120.400 0.013 0.000 2.288 150 K HA 0.089 4.409 4.320 -0.001 0.000 0.201 150 K C 0.240 176.848 176.600 0.013 0.000 1.048 150 K CA 1.006 57.303 56.287 0.016 0.000 0.956 150 K CB -0.011 32.501 32.500 0.020 0.000 0.746 150 K HN 0.464 nan 8.250 nan 0.000 0.461 151 D N 1.235 121.639 120.400 0.006 0.000 2.193 151 D HA 0.134 4.773 4.640 -0.001 0.000 0.249 151 D C -0.267 176.039 176.300 0.011 0.000 1.034 151 D CA -0.277 53.728 54.000 0.008 0.000 0.902 151 D CB 1.330 42.129 40.800 -0.002 0.000 1.182 151 D HN -0.118 nan 8.370 nan 0.000 0.436 152 K N 0.616 121.010 120.400 -0.009 0.000 2.336 152 K HA 0.110 4.429 4.320 -0.001 0.000 0.262 152 K C -0.272 176.303 176.600 -0.042 0.000 0.992 152 K CA -0.061 56.193 56.287 -0.055 0.000 0.927 152 K CB 0.359 32.782 32.500 -0.130 0.000 0.956 152 K HN 0.419 nan 8.250 nan 0.000 0.495 153 Y N -1.402 118.807 120.300 -0.152 0.000 2.487 153 Y HA 0.658 5.207 4.550 -0.002 0.000 0.337 153 Y C -0.588 175.172 175.900 -0.233 0.000 1.076 153 Y CA -1.534 56.454 58.100 -0.186 0.000 1.115 153 Y CB 1.029 39.391 38.460 -0.163 0.000 1.235 153 Y HN 0.487 nan 8.280 nan 0.000 0.468 154 A N 1.625 124.348 122.820 -0.162 0.000 2.310 154 A HA 0.666 4.985 4.320 -0.001 0.000 0.299 154 A C -0.531 177.011 177.584 -0.070 0.000 1.147 154 A CA -0.563 51.325 52.037 -0.248 0.000 0.818 154 A CB 0.158 19.009 19.000 -0.249 0.000 1.096 154 A HN 0.807 nan 8.150 nan 0.000 0.495 155 T N 2.284 116.772 114.554 -0.110 0.000 2.912 155 T HA 0.409 4.758 4.350 -0.001 0.000 0.326 155 T C -0.494 174.181 174.700 -0.041 0.000 1.080 155 T CA -0.271 61.813 62.100 -0.027 0.000 1.000 155 T CB 0.729 69.611 68.868 0.024 0.000 1.008 155 T HN 0.400 nan 8.240 nan 0.000 0.473 156 V N 4.912 124.818 119.914 -0.014 0.000 2.432 156 V HA 0.375 4.494 4.120 -0.001 0.000 0.271 156 V C 0.540 176.681 176.094 0.077 0.000 1.046 156 V CA -0.496 61.816 62.300 0.020 0.000 0.945 156 V CB 0.548 32.381 31.823 0.016 0.000 0.992 156 V HN 0.667 nan 8.190 nan 0.000 0.471 157 R N 4.403 124.914 120.500 0.018 0.000 2.295 157 R HA 0.603 4.942 4.340 -0.001 0.000 0.324 157 R C -1.299 175.100 176.300 0.166 0.000 0.968 157 R CA -0.417 55.618 56.100 -0.107 0.000 0.837 157 R CB 1.715 31.592 30.300 -0.704 0.000 1.133 157 R HN 0.624 nan 8.270 nan 0.000 0.450 158 F N 0.805 120.840 119.950 0.142 0.000 2.588 158 F HA 0.409 4.935 4.527 -0.001 0.000 0.318 158 F C 0.281 176.167 175.800 0.144 0.000 1.155 158 F CA -0.298 57.765 58.000 0.106 0.000 0.967 158 F CB 2.061 40.931 39.000 -0.215 0.000 1.236 158 F HN 0.716 nan 8.300 nan 0.000 0.455 159 G N 3.895 112.313 108.800 -0.638 0.000 2.326 159 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.286 159 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.286 159 G C -0.812 173.903 174.900 -0.309 0.000 1.096 159 G CA 0.071 44.755 45.100 -0.693 0.000 1.003 159 G HN 0.601 nan 8.290 nan 0.000 0.503 160 E N -0.439 119.588 120.200 -0.289 0.000 2.340 160 E HA 0.367 4.716 4.350 -0.001 0.000 0.273 160 E C -2.547 173.790 176.600 -0.437 0.000 0.891 160 E CA -1.867 54.256 56.400 -0.460 0.000 0.757 160 E CB 2.588 31.777 29.700 -0.852 0.000 1.231 160 E HN 0.066 nan 8.360 nan 0.000 0.439 161 P HA 0.243 nan 4.420 nan 0.000 0.218 161 P C -0.500 176.685 177.300 -0.191 0.000 1.793 161 P CA 0.146 63.130 63.100 -0.194 0.000 0.941 161 P CB -0.096 31.524 31.700 -0.134 0.000 1.919 162 L N -0.292 120.776 121.223 -0.259 0.000 2.333 162 L HA 0.430 4.769 4.340 -0.001 0.000 0.263 162 L C 0.753 177.667 176.870 0.073 0.000 1.014 162 L CA -1.196 53.565 54.840 -0.132 0.000 0.820 162 L CB 1.997 43.913 42.059 -0.239 0.000 1.352 162 L HN -0.056 nan 8.230 nan 0.000 0.421 163 S N 0.265 116.022 115.700 0.095 0.000 2.552 163 S HA 0.332 4.801 4.470 -0.001 0.000 0.289 163 S C 1.080 175.789 174.600 0.181 0.000 1.304 163 S CA 0.365 58.630 58.200 0.108 0.000 1.063 163 S CB 0.776 64.015 63.200 0.064 0.000 0.848 163 S HN 1.164 nan 8.310 nan 0.000 0.499 164 G N 2.079 110.957 108.800 0.131 0.000 2.284 164 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.247 164 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.247 164 G C 0.004 174.961 174.900 0.095 0.000 1.012 164 G CA 0.218 45.372 45.100 0.089 0.000 0.618 164 G HN 0.846 nan 8.290 nan 0.000 0.521 165 Y N 1.749 122.060 120.300 0.018 0.000 2.544 165 Y HA 0.327 4.877 4.550 -0.001 0.000 0.330 165 Y C 1.024 176.941 175.900 0.027 0.000 1.136 165 Y CA 0.319 58.432 58.100 0.023 0.000 1.417 165 Y CB 0.501 38.952 38.460 -0.015 0.000 1.229 165 Y HN 0.376 nan 8.280 nan 0.000 0.532 166 N N 1.122 119.924 118.700 0.169 0.000 2.529 166 N HA 0.068 4.807 4.740 -0.001 0.000 0.278 166 N C 0.387 175.999 175.510 0.170 0.000 1.146 166 N CA 0.202 53.369 53.050 0.194 0.000 0.980 166 N CB 0.928 39.560 38.487 0.241 0.000 1.124 166 N HN 0.668 nan 8.380 nan 0.000 0.458 167 T N -1.575 113.055 114.554 0.127 0.000 3.043 167 T HA 0.156 4.505 4.350 -0.001 0.000 0.272 167 T C -0.035 174.832 174.700 0.279 0.000 0.990 167 T CA -0.429 61.648 62.100 -0.038 0.000 0.897 167 T CB -0.159 68.669 68.868 -0.068 0.000 1.111 167 T HN 0.441 nan 8.240 nan 0.000 0.529 168 D N 0.783 121.429 120.400 0.410 0.000 2.280 168 D HA 0.206 4.845 4.640 -0.001 0.000 0.243 168 D C 0.253 176.856 176.300 0.505 0.000 1.129 168 D CA -0.682 53.559 54.000 0.403 0.000 0.848 168 D CB 0.991 41.940 40.800 0.248 0.000 1.107 168 D HN 0.080 nan 8.370 nan 0.000 0.471 169 F N 4.887 125.023 119.950 0.311 0.000 2.216 169 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 169 F C 1.759 177.624 175.800 0.108 0.000 1.085 169 F CA 1.258 59.312 58.000 0.091 0.000 1.326 169 F CB 0.185 39.252 39.000 0.111 0.000 1.027 169 F HN 0.407 nan 8.300 nan 0.000 0.497 170 N N 0.036 118.865 118.700 0.215 0.000 2.270 170 N HA -0.114 4.626 4.740 -0.001 0.000 0.181 170 N C 2.009 177.532 175.510 0.022 0.000 1.016 170 N CA 1.490 54.609 53.050 0.114 0.000 0.870 170 N CB -0.376 38.221 38.487 0.185 0.000 0.979 170 N HN 0.250 nan 8.380 nan 0.000 0.431 171 V N 1.378 121.334 119.914 0.069 0.000 2.453 171 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 171 V C 2.043 178.127 176.094 -0.016 0.000 1.048 171 V CA 1.041 63.373 62.300 0.053 0.000 1.049 171 V CB -0.700 31.191 31.823 0.113 0.000 0.672 171 V HN 0.111 nan 8.190 nan 0.000 0.457 172 F N 1.902 121.698 119.950 -0.255 0.000 2.065 172 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 172 F C 2.353 177.872 175.800 -0.469 0.000 1.112 172 F CA 2.357 60.074 58.000 -0.472 0.000 1.212 172 F CB -0.594 37.752 39.000 -1.089 0.000 0.975 172 F HN 0.104 nan 8.300 nan 0.000 0.476 173 V N -1.856 117.651 119.914 -0.679 0.000 2.515 173 V HA -0.222 3.897 4.120 -0.001 0.000 0.250 173 V C 2.207 178.065 176.094 -0.393 0.000 1.058 173 V CA 2.252 64.174 62.300 -0.630 0.000 1.064 173 V CB -1.069 30.496 31.823 -0.430 0.000 0.675 173 V HN 0.463 nan 8.190 nan 0.000 0.461 174 D N 0.478 120.753 120.400 -0.208 0.000 2.178 174 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 174 D C 1.715 177.864 176.300 -0.252 0.000 0.980 174 D CA 1.727 55.676 54.000 -0.084 0.000 0.842 174 D CB -0.029 40.802 40.800 0.051 0.000 0.948 174 D HN 0.558 nan 8.370 nan 0.000 0.472 175 D N 0.549 120.777 120.400 -0.285 0.000 2.084 175 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 175 D C 2.297 178.387 176.300 -0.350 0.000 0.985 175 D CA 0.402 54.238 54.000 -0.272 0.000 0.826 175 D CB -0.185 40.475 40.800 -0.233 0.000 0.978 175 D HN 0.280 nan 8.370 nan 0.000 0.456 176 I N 1.698 121.965 120.570 -0.504 0.000 2.208 176 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 176 I C 2.561 178.445 176.117 -0.389 0.000 1.097 176 I CA 0.725 61.752 61.300 -0.455 0.000 1.363 176 I CB -1.528 36.124 38.000 -0.579 0.000 1.051 176 I HN -0.129 nan 8.210 nan 0.000 0.413 177 A N 1.179 123.688 122.820 -0.519 0.000 1.849 177 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 177 A C 2.574 179.837 177.584 -0.536 0.000 1.202 177 A CA 2.362 53.988 52.037 -0.685 0.000 0.629 177 A CB -0.929 17.247 19.000 -1.373 0.000 0.834 177 A HN 0.351 nan 8.150 nan 0.000 0.447 178 R N -0.557 119.634 120.500 -0.516 0.000 2.113 178 R HA -0.211 4.128 4.340 -0.001 0.000 0.244 178 R C 2.320 178.546 176.300 -0.123 0.000 1.142 178 R CA 1.997 57.929 56.100 -0.279 0.000 0.953 178 R CB -0.530 29.657 30.300 -0.188 0.000 0.860 178 R HN 0.496 nan 8.270 nan 0.000 0.438 179 A N 0.445 123.213 122.820 -0.087 0.000 1.883 179 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 179 A C 2.250 179.881 177.584 0.080 0.000 1.186 179 A CA 1.851 53.921 52.037 0.055 0.000 0.624 179 A CB -0.481 18.511 19.000 -0.014 0.000 0.822 179 A HN 0.397 nan 8.150 nan 0.000 0.444 180 M N -0.946 118.665 119.600 0.019 0.000 2.229 180 M HA -0.010 4.469 4.480 -0.001 0.000 0.264 180 M C 1.918 178.346 176.300 0.212 0.000 1.063 180 M CA 1.053 56.435 55.300 0.137 0.000 1.114 180 M CB -0.360 32.305 32.600 0.107 0.000 1.387 180 M HN 0.346 nan 8.290 nan 0.000 0.420 181 L N -0.584 120.691 121.223 0.087 0.000 2.376 181 L HA -0.150 4.189 4.340 -0.001 0.000 0.219 181 L C 1.774 178.632 176.870 -0.020 0.000 1.133 181 L CA 1.047 55.932 54.840 0.075 0.000 0.816 181 L CB -0.084 41.962 42.059 -0.021 0.000 0.933 181 L HN 0.405 nan 8.230 nan 0.000 0.449 182 Q N -2.390 117.367 119.800 -0.072 0.000 2.126 182 Q HA 0.223 4.562 4.340 -0.001 0.000 0.233 182 Q C -0.596 175.077 176.000 -0.544 0.000 0.788 182 Q CA -0.046 55.565 55.803 -0.321 0.000 0.968 182 Q CB 1.343 29.787 28.738 -0.489 0.000 1.163 182 Q HN 0.375 nan 8.270 nan 0.000 0.471 183 H N -0.871 118.333 119.070 0.223 0.000 2.974 183 H HA 0.267 4.822 4.556 -0.001 0.000 0.366 183 H C -0.084 175.158 175.328 -0.143 0.000 1.155 183 H CA -0.450 55.646 56.048 0.080 0.000 1.186 183 H CB 1.805 31.561 29.762 -0.010 0.000 1.799 183 H HN -0.056 nan 8.280 nan 0.000 0.541 184 R N 1.301 121.452 120.500 -0.583 0.000 2.093 184 R HA 0.102 4.441 4.340 -0.001 0.000 0.224 184 R C -0.157 175.935 176.300 -0.347 0.000 1.101 184 R CA 0.704 56.184 56.100 -1.034 0.000 0.979 184 R CB 0.447 29.950 30.300 -1.327 0.000 0.877 184 R HN 0.221 nan 8.270 nan 0.000 0.441 185 V N 2.322 122.124 119.914 -0.186 0.000 2.357 185 V HA 0.357 4.476 4.120 -0.001 0.000 0.284 185 V C -0.493 175.587 176.094 -0.024 0.000 1.018 185 V CA -0.564 61.676 62.300 -0.100 0.000 0.841 185 V CB 1.567 33.327 31.823 -0.105 0.000 0.991 185 V HN 0.113 nan 8.190 nan 0.000 0.437 186 I N 4.918 125.470 120.570 -0.030 0.000 2.509 186 I HA 0.594 4.763 4.170 -0.001 0.000 0.293 186 I C -0.571 175.524 176.117 -0.035 0.000 1.020 186 I CA -0.853 60.440 61.300 -0.011 0.000 1.088 186 I CB 2.305 40.299 38.000 -0.010 0.000 1.267 186 I HN 0.244 nan 8.210 nan 0.000 0.430 187 V N 6.545 126.449 119.914 -0.016 0.000 2.495 187 V HA 0.489 4.608 4.120 -0.001 0.000 0.298 187 V C -0.188 175.891 176.094 -0.025 0.000 1.031 187 V CA -0.492 61.764 62.300 -0.072 0.000 0.871 187 V CB 1.929 33.656 31.823 -0.160 0.000 0.988 187 V HN 0.458 nan 8.190 nan 0.000 0.432 188 I N 3.933 124.506 120.570 0.006 0.000 2.362 188 I HA 0.495 4.664 4.170 -0.001 0.000 0.289 188 I C -0.952 175.233 176.117 0.112 0.000 0.994 188 I CA -0.210 61.156 61.300 0.111 0.000 1.158 188 I CB 1.686 39.799 38.000 0.190 0.000 1.315 188 I HN 0.523 nan 8.210 nan 0.000 0.451 189 D N 4.963 125.461 120.400 0.164 0.000 2.476 189 D HA 0.388 5.027 4.640 -0.001 0.000 0.251 189 D C -0.715 175.774 176.300 0.314 0.000 1.291 189 D CA -0.112 54.007 54.000 0.198 0.000 0.939 189 D CB 1.425 42.343 40.800 0.197 0.000 1.221 189 D HN 0.548 nan 8.370 nan 0.000 0.567 190 S N 2.569 118.422 115.700 0.256 0.000 2.709 190 S HA 0.425 4.894 4.470 -0.001 0.000 0.302 190 S C 0.271 174.967 174.600 0.161 0.000 1.127 190 S CA -0.747 57.555 58.200 0.170 0.000 0.905 190 S CB 1.235 64.504 63.200 0.115 0.000 1.151 190 S HN 0.197 nan 8.310 nan 0.000 0.510 191 L N 1.365 122.669 121.223 0.135 0.000 2.591 191 L HA 0.301 4.640 4.340 -0.001 0.000 0.228 191 L C 2.292 179.230 176.870 0.113 0.000 1.133 191 L CA 0.967 55.887 54.840 0.133 0.000 0.880 191 L CB -1.353 40.782 42.059 0.127 0.000 1.033 191 L HN 0.950 nan 8.230 nan 0.000 0.450 192 K N 0.070 120.522 120.400 0.087 0.000 2.032 192 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 192 K C 1.618 178.255 176.600 0.062 0.000 1.048 192 K CA 1.872 58.195 56.287 0.060 0.000 0.927 192 K CB 0.114 32.632 32.500 0.031 0.000 0.712 192 K HN 0.220 nan 8.250 nan 0.000 0.441 193 N N 0.597 119.332 118.700 0.058 0.000 2.309 193 N HA -0.133 4.606 4.740 -0.001 0.000 0.182 193 N C 1.609 177.220 175.510 0.169 0.000 1.018 193 N CA 1.189 54.278 53.050 0.065 0.000 0.876 193 N CB -0.090 38.347 38.487 -0.083 0.000 0.972 193 N HN 0.297 nan 8.380 nan 0.000 0.434 194 V N -1.476 118.571 119.914 0.221 0.000 2.626 194 V HA 0.056 4.176 4.120 -0.001 0.000 0.252 194 V C 0.954 177.118 176.094 0.118 0.000 1.067 194 V CA 0.962 63.382 62.300 0.200 0.000 1.081 194 V CB -0.297 31.678 31.823 0.253 0.000 0.686 194 V HN 0.033 nan 8.190 nan 0.000 0.468 208 S N 4.667 120.324 115.700 -0.071 0.000 2.719 208 S HA 0.624 5.093 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 -0.675 57.473 58.200 -0.088 0.000 1.012 208 S CB 1.638 64.744 63.200 -0.157 0.000 1.134 208 S HN 0.635 nan 8.310 nan 0.000 0.544 209 R N -0.080 120.400 120.500 -0.032 0.000 2.066 209 R HA 0.010 4.349 4.340 -0.001 0.000 0.232 209 R C 2.462 178.816 176.300 0.090 0.000 1.131 209 R CA 1.425 57.549 56.100 0.040 0.000 0.955 209 R CB -1.155 29.159 30.300 0.023 0.000 0.851 209 R HN 0.854 nan 8.270 nan 0.000 0.432 210 G N 0.169 108.970 108.800 0.001 0.000 2.443 210 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 210 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 210 G C 1.450 176.379 174.900 0.048 0.000 1.131 210 G CA 0.717 45.859 45.100 0.070 0.000 0.775 210 G HN 0.402 nan 8.290 nan 0.000 0.547 211 A N 0.628 123.284 122.820 -0.273 0.000 1.872 211 A HA 0.126 4.445 4.320 -0.001 0.000 0.214 211 A C 2.120 179.778 177.584 0.122 0.000 1.187 211 A CA 1.400 53.357 52.037 -0.132 0.000 0.614 211 A CB -0.570 18.270 19.000 -0.267 0.000 0.826 211 A HN 0.392 nan 8.150 nan 0.000 0.442 212 F N 1.451 121.396 119.950 -0.007 0.000 2.161 212 F HA -0.211 4.315 4.527 -0.001 0.000 0.300 212 F C 1.594 177.430 175.800 0.060 0.000 1.089 212 F CA 2.135 60.152 58.000 0.028 0.000 1.282 212 F CB -0.209 38.795 39.000 0.008 0.000 1.010 212 F HN 0.238 nan 8.300 nan 0.000 0.485 213 D N 0.387 120.837 120.400 0.083 0.000 2.144 213 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 213 D C 2.205 178.500 176.300 -0.007 0.000 0.984 213 D CA 1.254 55.264 54.000 0.016 0.000 0.834 213 D CB -0.523 40.355 40.800 0.130 0.000 0.955 213 D HN 0.361 nan 8.370 nan 0.000 0.465 214 L N 0.247 121.528 121.223 0.097 0.000 1.994 214 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 214 L C 1.961 178.844 176.870 0.021 0.000 1.071 214 L CA 1.199 56.102 54.840 0.104 0.000 0.745 214 L CB -0.383 41.839 42.059 0.272 0.000 0.892 214 L HN -0.013 nan 8.230 nan 0.000 0.431 215 L N -0.576 120.642 121.223 -0.008 0.000 2.013 215 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 215 L C 2.630 179.425 176.870 -0.125 0.000 1.073 215 L CA 2.002 56.808 54.840 -0.057 0.000 0.753 215 L CB -1.877 40.134 42.059 -0.079 0.000 0.890 215 L HN 0.336 nan 8.230 nan 0.000 0.432 216 S N -0.406 115.144 115.700 -0.249 0.000 2.368 216 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 216 S C 1.488 176.029 174.600 -0.099 0.000 1.030 216 S CA 1.435 59.496 58.200 -0.231 0.000 0.999 216 S CB -0.134 62.848 63.200 -0.363 0.000 0.844 216 S HN 0.472 nan 8.310 nan 0.000 0.459 217 D N 0.731 121.089 120.400 -0.070 0.000 2.277 217 D HA 0.179 4.818 4.640 -0.001 0.000 0.209 217 D C 1.709 177.999 176.300 -0.017 0.000 0.970 217 D CA 0.156 54.138 54.000 -0.030 0.000 0.874 217 D CB -0.250 40.533 40.800 -0.028 0.000 0.982 217 D HN 0.279 nan 8.370 nan 0.000 0.504 218 I N 0.793 121.351 120.570 -0.021 0.000 2.493 218 I HA -0.109 4.060 4.170 -0.001 0.000 0.254 218 I C 1.984 178.115 176.117 0.023 0.000 1.160 218 I CA 1.037 62.328 61.300 -0.014 0.000 1.445 218 I CB -0.003 37.985 38.000 -0.020 0.000 1.086 218 I HN -0.019 nan 8.210 nan 0.000 0.433 219 G N 0.369 109.184 108.800 0.025 0.000 2.433 219 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 219 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 219 G C 1.713 176.657 174.900 0.073 0.000 1.186 219 G CA 0.746 45.870 45.100 0.041 0.000 0.779 219 G HN 0.535 nan 8.290 nan 0.000 0.543 220 A N 0.167 123.034 122.820 0.078 0.000 1.929 220 A HA 0.158 4.478 4.320 -0.001 0.000 0.216 220 A C 2.464 180.175 177.584 0.212 0.000 1.176 220 A CA 1.590 53.700 52.037 0.123 0.000 0.628 220 A CB -0.314 18.750 19.000 0.106 0.000 0.816 220 A HN 0.381 nan 8.150 nan 0.000 0.444 221 M N -0.429 119.283 119.600 0.186 0.000 2.080 221 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 221 M C 2.539 179.119 176.300 0.466 0.000 1.068 221 M CA 1.738 57.217 55.300 0.300 0.000 1.109 221 M CB -0.386 32.207 32.600 -0.012 0.000 1.342 221 M HN 0.482 nan 8.290 nan 0.000 0.405 222 A N -0.011 122.966 122.820 0.262 0.000 1.898 222 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 222 A C 2.322 180.056 177.584 0.250 0.000 1.181 222 A CA 1.722 53.906 52.037 0.244 0.000 0.620 222 A CB -0.932 18.153 19.000 0.142 0.000 0.819 222 A HN 0.505 nan 8.150 nan 0.000 0.442 223 A N -0.682 122.260 122.820 0.203 0.000 1.972 223 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 223 A C 2.387 180.107 177.584 0.226 0.000 1.169 223 A CA 1.977 54.117 52.037 0.172 0.000 0.635 223 A CB -0.667 18.395 19.000 0.103 0.000 0.810 223 A HN 0.429 nan 8.150 nan 0.000 0.446 224 S N -1.015 114.853 115.700 0.280 0.000 2.406 224 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 224 S C 2.050 176.803 174.600 0.255 0.000 1.020 224 S CA 1.356 59.729 58.200 0.288 0.000 0.965 224 S CB -0.187 63.176 63.200 0.272 0.000 0.798 224 S HN 0.652 nan 8.310 nan 0.000 0.488 225 R N 1.175 121.797 120.500 0.204 0.000 2.119 225 R HA 0.091 4.430 4.340 -0.001 0.000 0.222 225 R C 1.247 177.698 176.300 0.252 0.000 1.088 225 R CA 1.317 57.444 56.100 0.045 0.000 0.984 225 R CB -0.525 29.917 30.300 0.237 0.000 0.884 225 R HN 0.360 nan 8.270 nan 0.000 0.447 226 G N -0.382 108.686 108.800 0.447 0.000 2.149 226 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.235 226 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.235 226 G C 0.139 175.290 174.900 0.418 0.000 1.018 226 G CA 0.230 45.650 45.100 0.534 0.000 0.728 226 G HN 0.616 nan 8.290 nan 0.000 0.508 227 C N -1.168 118.339 119.300 0.345 0.000 2.399 227 C HA 0.902 5.361 4.460 -0.001 0.000 0.348 227 C C 0.640 175.696 174.990 0.110 0.000 1.183 227 C CA -1.112 58.012 59.018 0.176 0.000 2.023 227 C CB 1.910 29.785 27.740 0.225 0.000 2.361 227 C HN 0.938 nan 8.230 nan 0.000 0.521 228 V N 2.883 122.811 119.914 0.024 0.000 2.417 228 V HA 0.602 4.721 4.120 -0.001 0.000 0.291 228 V C -0.442 175.647 176.094 -0.008 0.000 1.024 228 V CA -0.171 62.139 62.300 0.017 0.000 0.861 228 V CB 1.673 33.492 31.823 -0.007 0.000 0.985 228 V HN 0.895 nan 8.190 nan 0.000 0.436 229 V N 8.541 128.458 119.914 0.006 0.000 2.333 229 V HA 0.464 4.583 4.120 -0.001 0.000 0.274 229 V C 0.016 176.094 176.094 -0.026 0.000 1.028 229 V CA -0.314 61.980 62.300 -0.010 0.000 0.851 229 V CB 1.255 33.081 31.823 0.004 0.000 1.000 229 V HN 0.697 nan 8.190 nan 0.000 0.456 230 I N 4.855 125.388 120.570 -0.062 0.000 2.306 230 I HA 0.664 4.833 4.170 -0.001 0.000 0.288 230 I C 0.440 176.518 176.117 -0.066 0.000 1.036 230 I CA -0.127 61.119 61.300 -0.089 0.000 1.221 230 I CB 1.265 39.161 38.000 -0.173 0.000 1.385 230 I HN 0.634 nan 8.210 nan 0.000 0.472 231 A N 4.636 127.441 122.820 -0.025 0.000 2.331 231 A HA 0.698 5.017 4.320 -0.001 0.000 0.320 231 A C -0.005 177.589 177.584 0.016 0.000 1.138 231 A CA -0.578 51.469 52.037 0.018 0.000 0.790 231 A CB 1.198 20.235 19.000 0.063 0.000 1.206 231 A HN 0.676 nan 8.150 nan 0.000 0.470 232 S N 2.043 117.761 115.700 0.030 0.000 2.452 232 S HA 0.578 5.047 4.470 -0.001 0.000 0.284 232 S C -0.640 174.003 174.600 0.072 0.000 1.171 232 S CA -0.448 57.778 58.200 0.044 0.000 1.064 232 S CB 0.726 63.955 63.200 0.047 0.000 0.967 232 S HN 1.211 nan 8.310 nan 0.000 0.484 233 L N 3.349 124.618 121.223 0.076 0.000 2.349 233 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 233 L C -0.894 176.023 176.870 0.079 0.000 0.996 233 L CA -0.488 54.398 54.840 0.077 0.000 0.825 233 L CB 1.412 43.514 42.059 0.073 0.000 1.243 233 L HN 0.896 nan 8.230 nan 0.000 0.412 234 N N 5.767 124.508 118.700 0.068 0.000 2.446 234 N HA 0.613 5.352 4.740 -0.001 0.000 0.265 234 N C -2.163 173.375 175.510 0.047 0.000 0.975 234 N CA -1.200 51.888 53.050 0.063 0.000 0.928 234 N CB 1.663 40.185 38.487 0.059 0.000 1.160 234 N HN 0.491 nan 8.380 nan 0.000 0.495 235 P HA 0.250 nan 4.420 nan 0.000 0.207 235 P C -0.153 177.162 177.300 0.024 0.000 1.109 235 P CA 0.615 63.735 63.100 0.033 0.000 0.736 235 P CB -0.084 31.636 31.700 0.033 0.000 0.912 236 T N -1.883 112.683 114.554 0.020 0.000 7.714 236 T HA -0.235 4.114 4.350 -0.001 0.000 0.312 236 T C 1.366 176.071 174.700 0.010 0.000 1.937 236 T CA 1.314 63.421 62.100 0.013 0.000 2.886 236 T CB -2.656 66.219 68.868 0.012 0.000 2.426 236 T HN 0.369 nan 8.240 nan 0.000 1.226 237 S N 1.257 116.965 115.700 0.012 0.000 2.382 237 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 237 S C 1.232 175.836 174.600 0.007 0.000 1.027 237 S CA 1.441 59.646 58.200 0.009 0.000 0.991 237 S CB -0.350 62.857 63.200 0.012 0.000 0.823 237 S HN 0.701 nan 8.310 nan 0.000 0.469 238 N N 1.380 120.085 118.700 0.008 0.000 2.782 238 N HA -0.118 4.621 4.740 -0.001 0.000 0.251 238 N C -1.696 173.817 175.510 0.006 0.000 1.101 238 N CA 1.144 54.198 53.050 0.006 0.000 0.764 238 N CB -1.489 37.000 38.487 0.003 0.000 1.122 238 N HN 0.495 nan 8.380 nan 0.000 0.561 239 D N 1.170 121.575 120.400 0.008 0.000 2.392 239 D HA 0.107 4.746 4.640 -0.001 0.000 0.228 239 D C 0.860 177.166 176.300 0.010 0.000 1.074 239 D CA -0.361 53.644 54.000 0.008 0.000 0.838 239 D CB 0.570 41.374 40.800 0.008 0.000 1.067 239 D HN 0.164 nan 8.370 nan 0.000 0.511 240 D N 0.907 121.313 120.400 0.009 0.000 2.403 240 D HA -0.128 4.512 4.640 -0.001 0.000 0.260 240 D C 0.787 177.094 176.300 0.012 0.000 1.243 240 D CA 0.198 54.205 54.000 0.011 0.000 0.918 240 D CB 0.543 41.348 40.800 0.009 0.000 0.939 240 D HN 0.323 nan 8.370 nan 0.000 0.507 241 K N -0.130 120.277 120.400 0.012 0.000 2.436 241 K HA 0.169 4.488 4.320 -0.001 0.000 0.198 241 K C 1.581 178.192 176.600 0.019 0.000 1.174 241 K CA -0.206 56.089 56.287 0.013 0.000 0.951 241 K CB 0.684 33.189 32.500 0.009 0.000 1.040 241 K HN 0.102 nan 8.250 nan 0.000 0.536 242 I N 0.048 120.630 120.570 0.019 0.000 4.032 242 I HA -0.014 4.156 4.170 -0.001 0.000 0.313 242 I C 1.485 177.619 176.117 0.028 0.000 1.272 242 I CA 0.131 61.446 61.300 0.025 0.000 1.307 242 I CB 0.947 38.960 38.000 0.022 0.000 1.155 242 I HN -0.121 nan 8.210 nan 0.000 0.431 243 V N 0.825 120.753 119.914 0.024 0.000 2.871 243 V HA -0.108 4.011 4.120 -0.001 0.000 0.256 243 V C 1.567 177.677 176.094 0.027 0.000 1.082 243 V CA 1.786 64.100 62.300 0.024 0.000 1.105 243 V CB -0.321 31.514 31.823 0.019 0.000 0.713 243 V HN 0.404 nan 8.190 nan 0.000 0.473 244 E N -0.920 119.296 120.200 0.027 0.000 2.474 244 E HA 0.085 4.434 4.350 -0.001 0.000 0.195 244 E C 1.405 178.027 176.600 0.038 0.000 1.039 244 E CA -0.034 56.383 56.400 0.029 0.000 0.881 244 E CB 0.580 30.295 29.700 0.024 0.000 0.970 244 E HN 0.439 nan 8.360 nan 0.000 0.486 245 L N -0.180 121.069 121.223 0.043 0.000 2.515 245 L HA 0.076 4.415 4.340 -0.001 0.000 0.223 245 L C 0.871 177.774 176.870 0.054 0.000 1.079 245 L CA 0.586 55.459 54.840 0.056 0.000 0.857 245 L CB 1.063 43.160 42.059 0.064 0.000 1.050 245 L HN -0.108 nan 8.230 nan 0.000 0.476 246 V N -0.076 119.866 119.914 0.047 0.000 3.021 246 V HA 0.161 4.280 4.120 -0.001 0.000 0.385 246 V C 1.036 177.154 176.094 0.041 0.000 1.303 246 V CA 0.278 62.606 62.300 0.046 0.000 1.471 246 V CB -0.537 31.313 31.823 0.044 0.000 1.419 246 V HN 0.388 nan 8.190 nan 0.000 0.551 247 K N -0.853 119.570 120.400 0.039 0.000 2.706 247 K HA 0.139 4.458 4.320 -0.001 0.000 0.179 247 K C 1.501 178.120 176.600 0.033 0.000 1.768 247 K CA -0.072 56.235 56.287 0.033 0.000 1.281 247 K CB 0.647 33.164 32.500 0.029 0.000 1.819 247 K HN 0.185 nan 8.250 nan 0.000 0.602 248 E N 0.481 120.704 120.200 0.038 0.000 2.216 248 E HA 0.120 4.469 4.350 -0.001 0.000 0.192 248 E C 1.643 178.266 176.600 0.038 0.000 0.973 248 E CA 0.823 57.246 56.400 0.039 0.000 0.851 248 E CB 0.519 30.248 29.700 0.049 0.000 0.804 248 E HN 0.324 nan 8.360 nan 0.000 0.477 249 A N 1.089 123.934 122.820 0.041 0.000 1.898 249 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 249 A C 2.444 180.047 177.584 0.031 0.000 1.181 249 A CA 1.744 53.802 52.037 0.035 0.000 0.620 249 A CB -0.411 18.616 19.000 0.044 0.000 0.819 249 A HN 0.147 nan 8.150 nan 0.000 0.442 250 S N -0.767 114.954 115.700 0.035 0.000 2.368 250 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 250 S C 2.011 176.626 174.600 0.025 0.000 1.029 250 S CA 1.284 59.504 58.200 0.033 0.000 0.988 250 S CB -0.321 62.901 63.200 0.038 0.000 0.838 250 S HN 0.651 nan 8.310 nan 0.000 0.462 251 R N 1.681 122.195 120.500 0.024 0.000 2.126 251 R HA -0.069 4.270 4.340 -0.001 0.000 0.224 251 R C 0.420 176.728 176.300 0.014 0.000 1.128 251 R CA 1.857 57.968 56.100 0.018 0.000 0.895 251 R CB -0.196 30.116 30.300 0.021 0.000 0.817 251 R HN 0.433 nan 8.270 nan 0.000 0.435 252 S N -0.254 115.455 115.700 0.016 0.000 2.272 252 S HA 0.362 4.831 4.470 -0.001 0.000 0.207 252 S C -0.525 174.079 174.600 0.008 0.000 1.336 252 S CA -0.898 57.309 58.200 0.011 0.000 1.259 252 S CB 0.891 64.100 63.200 0.014 0.000 1.130 252 S HN 0.352 nan 8.310 nan 0.000 0.444 253 N N 1.136 119.840 118.700 0.006 0.000 1.952 253 N HA 0.115 4.854 4.740 -0.001 0.000 0.228 253 N C -0.467 175.046 175.510 0.005 0.000 1.398 253 N CA 0.242 53.291 53.050 -0.002 0.000 0.817 253 N CB 1.490 39.973 38.487 -0.007 0.000 1.101 253 N HN 0.624 nan 8.380 nan 0.000 0.498 254 S N -1.532 114.173 115.700 0.009 0.000 2.568 254 S HA 0.552 5.021 4.470 -0.001 0.000 0.302 254 S C 0.861 175.463 174.600 0.004 0.000 1.082 254 S CA -0.419 57.789 58.200 0.012 0.000 1.009 254 S CB 2.127 65.337 63.200 0.017 0.000 1.069 254 S HN -0.037 nan 8.310 nan 0.000 0.500 255 T N 1.486 116.043 114.554 0.005 0.000 2.901 255 T HA 0.199 4.548 4.350 -0.001 0.000 0.252 255 T C 0.622 175.310 174.700 -0.020 0.000 1.035 255 T CA 0.615 62.709 62.100 -0.010 0.000 1.142 255 T CB -0.182 68.686 68.868 -0.000 0.000 0.869 255 T HN 0.606 nan 8.240 nan 0.000 0.442 256 S N 0.381 116.084 115.700 0.004 0.000 2.648 256 S HA 0.776 5.245 4.470 -0.001 0.000 0.305 256 S C -1.388 173.222 174.600 0.017 0.000 1.094 256 S CA -0.726 57.481 58.200 0.011 0.000 0.983 256 S CB 2.088 65.319 63.200 0.052 0.000 1.101 256 S HN 0.197 nan 8.310 nan 0.000 0.514 257 L N 1.790 123.024 121.223 0.018 0.000 2.470 257 L HA 0.651 4.990 4.340 -0.001 0.000 0.268 257 L C -1.692 175.200 176.870 0.037 0.000 0.964 257 L CA -0.352 54.504 54.840 0.027 0.000 0.839 257 L CB 1.829 43.902 42.059 0.023 0.000 1.276 257 L HN 0.474 nan 8.230 nan 0.000 0.403 258 V N 6.322 126.271 119.914 0.058 0.000 2.407 258 V HA 0.545 4.664 4.120 -0.001 0.000 0.291 258 V C -0.338 175.905 176.094 0.248 0.000 1.018 258 V CA -0.445 61.917 62.300 0.103 0.000 0.842 258 V CB 1.546 33.373 31.823 0.007 0.000 0.996 258 V HN 0.677 nan 8.190 nan 0.000 0.426 259 I N 4.306 125.047 120.570 0.285 0.000 2.545 259 I HA 0.593 4.762 4.170 -0.001 0.000 0.292 259 I C 0.519 176.726 176.117 0.150 0.000 1.040 259 I CA -0.226 61.226 61.300 0.253 0.000 1.068 259 I CB 2.418 40.478 38.000 0.099 0.000 1.251 259 I HN 0.741 nan 8.210 nan 0.000 0.424 260 S N 4.193 119.775 115.700 -0.196 0.000 2.592 260 S HA 0.499 4.968 4.470 -0.001 0.000 0.271 260 S C 0.137 174.518 174.600 -0.366 0.000 1.326 260 S CA -0.253 57.500 58.200 -0.745 0.000 1.024 260 S CB 1.307 63.766 63.200 -1.234 0.000 0.921 260 S HN 0.735 nan 8.310 nan 0.000 0.527 261 T N -1.114 113.228 114.554 -0.353 0.000 2.876 261 T HA 0.422 4.771 4.350 -0.001 0.000 0.277 261 T C 0.320 174.917 174.700 -0.173 0.000 0.997 261 T CA -0.689 61.297 62.100 -0.190 0.000 0.966 261 T CB 0.333 69.127 68.868 -0.123 0.000 1.312 261 T HN 0.521 nan 8.240 nan 0.000 0.598 262 D N 0.085 120.421 120.400 -0.107 0.000 2.149 262 D HA 0.013 4.652 4.640 -0.001 0.000 0.201 262 D C 0.788 177.042 176.300 -0.076 0.000 0.972 262 D CA 0.681 54.633 54.000 -0.081 0.000 0.835 262 D CB -0.353 40.416 40.800 -0.052 0.000 0.966 262 D HN 0.256 nan 8.370 nan 0.000 0.476 263 V N 2.784 122.655 119.914 -0.072 0.000 2.521 263 V HA -0.020 4.099 4.120 -0.001 0.000 0.286 263 V C 0.206 176.255 176.094 -0.074 0.000 1.034 263 V CA -0.216 62.053 62.300 -0.052 0.000 1.045 263 V CB 0.936 32.741 31.823 -0.030 0.000 0.974 263 V HN -0.051 nan 8.190 nan 0.000 0.480 264 D N 3.780 124.156 120.400 -0.039 0.000 2.424 264 D HA 0.402 5.041 4.640 -0.001 0.000 0.244 264 D C 1.150 177.457 176.300 0.011 0.000 1.134 264 D CA 1.507 55.492 54.000 -0.025 0.000 0.881 264 D CB 1.134 41.947 40.800 0.021 0.000 1.191 264 D HN 0.927 nan 8.370 nan 0.000 0.445 265 G N 2.173 110.980 108.800 0.011 0.000 2.162 265 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 265 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 265 G C 0.310 175.284 174.900 0.123 0.000 0.976 265 G CA 0.265 45.431 45.100 0.109 0.000 0.655 265 G HN 0.561 nan 8.290 nan 0.000 0.533 266 E N -0.639 119.530 120.200 -0.053 0.000 2.171 266 E HA 0.587 4.936 4.350 -0.001 0.000 0.271 266 E C -0.801 175.694 176.600 -0.174 0.000 0.916 266 E CA -1.064 55.340 56.400 0.006 0.000 0.774 266 E CB 1.018 30.715 29.700 -0.005 0.000 1.128 266 E HN 0.242 nan 8.360 nan 0.000 0.403 267 W N 1.727 123.029 121.300 0.003 0.000 2.864 267 W HA 0.354 5.014 4.660 -0.001 0.000 0.343 267 W C -0.431 176.060 176.519 -0.047 0.000 1.109 267 W CA -0.601 56.734 57.345 -0.018 0.000 1.192 267 W CB 1.599 31.046 29.460 -0.022 0.000 1.426 267 W HN 0.347 nan 8.180 nan 0.000 0.529 268 Q N 1.577 121.481 119.800 0.174 0.000 2.333 268 Q HA 0.563 4.902 4.340 -0.001 0.000 0.268 268 Q C -1.312 174.681 176.000 -0.011 0.000 1.007 268 Q CA -0.557 55.266 55.803 0.033 0.000 0.810 268 Q CB 1.889 30.633 28.738 0.009 0.000 1.264 268 Q HN 0.373 nan 8.270 nan 0.000 0.452 269 V N 5.809 125.613 119.914 -0.183 0.000 2.370 269 V HA 0.345 4.465 4.120 -0.001 0.000 0.279 269 V C -0.283 175.717 176.094 -0.157 0.000 1.029 269 V CA -0.523 61.646 62.300 -0.218 0.000 0.870 269 V CB 1.118 32.643 31.823 -0.498 0.000 0.984 269 V HN 0.670 nan 8.190 nan 0.000 0.451 270 L N 4.755 125.942 121.223 -0.061 0.000 2.313 270 L HA 0.444 4.783 4.340 -0.001 0.000 0.273 270 L C 0.285 177.132 176.870 -0.037 0.000 1.028 270 L CA -0.125 54.690 54.840 -0.041 0.000 0.871 270 L CB 1.156 43.201 42.059 -0.023 0.000 1.242 270 L HN 0.534 nan 8.230 nan 0.000 0.434 271 T N 2.151 116.675 114.554 -0.051 0.000 2.856 271 T HA 0.326 4.676 4.350 -0.001 0.000 0.292 271 T C 0.115 174.709 174.700 -0.177 0.000 0.980 271 T CA -0.310 61.732 62.100 -0.096 0.000 1.091 271 T CB 1.267 70.071 68.868 -0.105 0.000 0.936 271 T HN 0.412 nan 8.240 nan 0.000 0.503 272 R N 1.545 121.926 120.500 -0.198 0.000 2.229 272 R HA 0.311 4.650 4.340 -0.001 0.000 0.328 272 R C 1.401 177.455 176.300 -0.409 0.000 1.009 272 R CA -0.259 55.706 56.100 -0.225 0.000 0.864 272 R CB 0.531 30.751 30.300 -0.133 0.000 1.085 272 R HN 0.824 nan 8.270 nan 0.000 0.453 273 T N -0.127 114.128 114.554 -0.497 0.000 3.081 273 T HA 0.340 4.690 4.350 -0.001 0.000 0.250 273 T C 0.712 175.145 174.700 -0.445 0.000 1.100 273 T CA 0.215 61.819 62.100 -0.826 0.000 1.038 273 T CB 0.530 68.881 68.868 -0.862 0.000 0.962 273 T HN 0.657 nan 8.240 nan 0.000 0.516 274 G N 0.634 109.282 108.800 -0.253 0.000 2.350 274 G HA2 0.211 4.170 3.960 -0.001 0.000 0.304 274 G HA3 0.211 4.170 3.960 -0.001 0.000 0.304 274 G C -1.490 173.353 174.900 -0.094 0.000 1.421 274 G CA -0.974 44.035 45.100 -0.152 0.000 0.934 274 G HN 0.284 nan 8.290 nan 0.000 0.632 275 E N 0.195 120.351 120.200 -0.073 0.000 2.757 275 E HA 0.315 4.664 4.350 -0.001 0.000 0.238 275 E C 1.466 178.054 176.600 -0.021 0.000 1.057 275 E CA 1.445 57.821 56.400 -0.041 0.000 0.952 275 E CB -0.511 29.165 29.700 -0.040 0.000 0.934 275 E HN 2.280 nan 8.360 nan 0.000 0.518 276 G N 3.983 112.780 108.800 -0.005 0.000 2.179 276 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 276 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 276 G C 0.149 175.061 174.900 0.020 0.000 1.010 276 G CA 0.563 45.675 45.100 0.019 0.000 0.736 276 G HN 0.465 nan 8.290 nan 0.000 0.513 277 L N -1.123 120.099 121.223 -0.001 0.000 2.376 277 L HA 0.515 4.854 4.340 -0.001 0.000 0.267 277 L C 1.001 177.872 176.870 0.001 0.000 1.035 277 L CA -1.077 53.775 54.840 0.020 0.000 0.800 277 L CB 0.687 42.759 42.059 0.022 0.000 1.290 277 L HN 0.075 nan 8.230 nan 0.000 0.462 278 Q N 0.935 120.751 119.800 0.027 0.000 2.293 278 Q HA 0.341 4.680 4.340 -0.001 0.000 0.263 278 Q C -0.307 175.673 176.000 -0.033 0.000 1.002 278 Q CA -0.531 55.280 55.803 0.013 0.000 0.910 278 Q CB 1.450 30.217 28.738 0.048 0.000 1.185 278 Q HN 0.634 nan 8.270 nan 0.000 0.401 279 A N 4.563 127.355 122.820 -0.047 0.000 2.492 279 A HA 0.196 4.515 4.320 -0.001 0.000 0.254 279 A C -0.193 177.361 177.584 -0.049 0.000 1.091 279 A CA -0.134 51.856 52.037 -0.077 0.000 0.768 279 A CB 0.103 19.069 19.000 -0.058 0.000 1.028 279 A HN 0.737 nan 8.150 nan 0.000 0.498 280 L N 1.866 123.045 121.223 -0.074 0.000 2.379 280 L HA 0.559 4.898 4.340 -0.001 0.000 0.269 280 L C 0.814 177.690 176.870 0.010 0.000 1.084 280 L CA -0.251 54.585 54.840 -0.006 0.000 0.802 280 L CB 1.722 43.793 42.059 0.019 0.000 1.175 280 L HN 0.772 nan 8.230 nan 0.000 0.448 281 T N 1.249 115.830 114.554 0.046 0.000 2.906 281 T HA 0.616 4.965 4.350 -0.001 0.000 0.295 281 T C -1.210 173.546 174.700 0.094 0.000 1.061 281 T CA -0.431 61.687 62.100 0.031 0.000 1.000 281 T CB 0.975 69.848 68.868 0.009 0.000 1.103 281 T HN 0.850 nan 8.240 nan 0.000 0.486 282 H N -0.041 118.974 119.070 -0.092 0.000 2.950 282 H HA 0.460 5.016 4.556 -0.002 0.000 0.307 282 H C -1.842 173.445 175.328 -0.068 0.000 1.403 282 H CA -0.742 55.226 56.048 -0.133 0.000 1.145 282 H CB 0.928 30.434 29.762 -0.426 0.000 1.844 282 H HN 0.562 nan 8.280 nan 0.000 0.515 283 T N 2.228 116.795 114.554 0.021 0.000 2.829 283 T HA 0.456 4.805 4.350 -0.001 0.000 0.280 283 T C -0.325 174.457 174.700 0.137 0.000 0.999 283 T CA -0.712 61.409 62.100 0.036 0.000 0.983 283 T CB 1.423 70.335 68.868 0.074 0.000 0.968 283 T HN 0.243 nan 8.240 nan 0.000 0.446 284 L N 3.441 124.756 121.223 0.153 0.000 2.317 284 L HA 0.472 4.812 4.340 -0.001 0.000 0.281 284 L C -0.060 176.957 176.870 0.245 0.000 1.024 284 L CA -0.417 54.559 54.840 0.227 0.000 0.810 284 L CB 1.661 43.849 42.059 0.214 0.000 1.240 284 L HN 0.521 nan 8.230 nan 0.000 0.427 285 Q N 1.986 121.934 119.800 0.248 0.000 2.274 285 Q HA 0.729 5.068 4.340 -0.001 0.000 0.260 285 Q C -0.321 175.858 176.000 0.299 0.000 0.974 285 Q CA -0.477 55.489 55.803 0.273 0.000 0.876 285 Q CB 2.183 31.076 28.738 0.258 0.000 1.297 285 Q HN 0.729 nan 8.270 nan 0.000 0.446 286 T N -1.876 112.834 114.554 0.259 0.000 2.903 286 T HA 0.816 5.165 4.350 -0.001 0.000 0.299 286 T C -0.505 174.240 174.700 0.075 0.000 1.093 286 T CA -0.741 61.395 62.100 0.060 0.000 1.002 286 T CB 1.694 70.570 68.868 0.014 0.000 1.127 286 T HN 0.560 nan 8.240 nan 0.000 0.488 287 S N 0.766 116.426 115.700 -0.068 0.000 2.588 287 S HA 0.705 5.174 4.470 -0.001 0.000 0.275 287 S C -1.548 172.977 174.600 -0.126 0.000 1.130 287 S CA -1.028 57.185 58.200 0.021 0.000 0.855 287 S CB 0.772 64.128 63.200 0.260 0.000 1.116 287 S HN 0.721 nan 8.310 nan 0.000 0.472 288 Y N 0.459 120.804 120.300 0.076 0.000 2.335 288 Y HA 0.693 5.242 4.550 -0.001 0.000 0.323 288 Y C 1.265 177.188 175.900 0.038 0.000 1.224 288 Y CA 0.508 58.638 58.100 0.050 0.000 1.241 288 Y CB 1.316 39.806 38.460 0.050 0.000 1.235 288 Y HN 1.092 nan 8.280 nan 0.000 0.492 289 G N 0.209 109.124 108.800 0.191 0.000 3.234 289 G HA2 0.263 4.222 3.960 -0.001 0.000 0.159 289 G HA3 0.263 4.222 3.960 -0.001 0.000 0.159 289 G C -1.096 173.841 174.900 0.062 0.000 1.175 289 G CA -0.778 44.384 45.100 0.103 0.000 0.900 289 G HN 0.537 nan 8.290 nan 0.000 0.621 290 E N 0.179 120.379 120.200 0.000 0.000 2.392 290 E HA 0.152 4.502 4.350 -0.001 0.000 0.264 290 E C -0.162 176.399 176.600 -0.065 0.000 1.024 290 E CA -0.206 56.114 56.400 -0.134 0.000 0.903 290 E CB 0.074 29.663 29.700 -0.184 0.000 0.963 290 E HN 0.544 nan 8.360 nan 0.000 0.432 291 H N 2.434 121.524 119.070 0.033 0.000 2.655 291 H HA -0.186 4.369 4.556 -0.001 0.000 0.313 291 H C 0.220 175.573 175.328 0.041 0.000 1.141 291 H CA 0.820 56.882 56.048 0.023 0.000 1.138 291 H CB -1.943 27.827 29.762 0.014 0.000 1.446 291 H HN 0.603 nan 8.280 nan 0.000 0.415 292 S N -2.832 112.946 115.700 0.130 0.000 3.380 292 S HA -0.180 4.289 4.470 -0.001 0.000 0.300 292 S C 0.796 175.562 174.600 0.276 0.000 1.255 292 S CA 0.709 59.019 58.200 0.182 0.000 0.963 292 S CB -1.156 62.102 63.200 0.097 0.000 1.106 292 S HN 0.386 nan 8.310 nan 0.000 0.629 293 V N 2.002 122.034 119.914 0.197 0.000 2.439 293 V HA 0.286 4.405 4.120 -0.001 0.000 0.271 293 V C 0.398 176.552 176.094 0.099 0.000 1.040 293 V CA -0.073 62.303 62.300 0.128 0.000 1.002 293 V CB 0.988 32.866 31.823 0.092 0.000 1.000 293 V HN 0.427 nan 8.190 nan 0.000 0.477 294 L N 6.077 127.307 121.223 0.012 0.000 2.350 294 L HA 0.569 4.908 4.340 -0.001 0.000 0.275 294 L C 0.369 177.148 176.870 -0.152 0.000 1.099 294 L CA 0.739 55.480 54.840 -0.165 0.000 0.808 294 L CB 1.699 43.586 42.059 -0.287 0.000 1.149 294 L HN 0.741 nan 8.230 nan 0.000 0.442 295 T N 5.276 119.709 114.554 -0.202 0.000 2.841 295 T HA 0.575 4.924 4.350 -0.001 0.000 0.283 295 T C -0.333 174.183 174.700 -0.308 0.000 1.000 295 T CA -0.284 61.693 62.100 -0.205 0.000 0.977 295 T CB 1.127 69.886 68.868 -0.182 0.000 0.979 295 T HN 0.366 nan 8.240 nan 0.000 0.446 296 I N 3.504 123.968 120.570 -0.177 0.000 2.336 296 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 296 I C 0.573 176.673 176.117 -0.027 0.000 0.991 296 I CA -0.967 60.286 61.300 -0.078 0.000 1.227 296 I CB 0.735 38.803 38.000 0.112 0.000 1.366 296 I HN 0.530 nan 8.210 nan 0.000 0.466 297 H N 4.208 123.355 119.070 0.129 0.000 2.603 297 H HA 0.240 4.795 4.556 -0.001 0.000 0.370 297 H C 0.505 175.857 175.328 0.041 0.000 1.225 297 H CA -0.115 55.981 56.048 0.079 0.000 1.410 297 H CB 1.199 30.999 29.762 0.063 0.000 1.495 297 H HN 0.578 nan 8.280 nan 0.000 0.602 298 T N 0.069 114.693 114.554 0.115 0.000 3.082 298 T HA 0.037 4.386 4.350 -0.001 0.000 0.235 298 T C 0.958 175.664 174.700 0.011 0.000 0.991 298 T CA 0.355 62.437 62.100 -0.030 0.000 1.220 298 T CB 0.352 69.152 68.868 -0.113 0.000 0.909 298 T HN 0.450 nan 8.240 nan 0.000 0.424 314 T N -1.623 112.990 114.554 0.097 0.000 2.907 314 T HA 0.511 4.860 4.350 -0.001 0.000 0.298 314 T C 0.510 175.249 174.700 0.065 0.000 1.017 314 T CA -0.727 61.416 62.100 0.072 0.000 1.118 314 T CB 0.655 69.560 68.868 0.062 0.000 0.948 314 T HN 0.396 nan 8.240 nan 0.000 0.531 315 V N 1.860 121.806 119.914 0.053 0.000 2.432 315 V HA 0.575 4.694 4.120 -0.001 0.000 0.275 315 V C 0.041 176.153 176.094 0.030 0.000 1.043 315 V CA -1.106 61.220 62.300 0.043 0.000 0.925 315 V CB 0.497 32.346 31.823 0.044 0.000 0.985 315 V HN 0.992 nan 8.190 nan 0.000 0.466 316 I N 5.044 125.626 120.570 0.021 0.000 2.330 316 I HA 0.466 4.635 4.170 -0.001 0.000 0.289 316 I C 0.302 176.424 176.117 0.009 0.000 1.001 316 I CA -0.475 60.833 61.300 0.013 0.000 1.193 316 I CB 0.843 38.848 38.000 0.008 0.000 1.345 316 I HN 0.687 nan 8.210 nan 0.000 0.461 317 K N 5.241 125.647 120.400 0.010 0.000 2.102 317 K HA 0.269 4.588 4.320 -0.001 0.000 0.244 317 K C -0.180 176.423 176.600 0.006 0.000 1.021 317 K CA -0.440 55.852 56.287 0.008 0.000 0.913 317 K CB 0.431 32.936 32.500 0.010 0.000 1.062 317 K HN 0.633 nan 8.250 nan 0.000 0.485 318 N N 0.877 119.581 118.700 0.005 0.000 2.260 318 N HA -0.120 4.619 4.740 -0.001 0.000 0.230 318 N C 0.264 175.777 175.510 0.005 0.000 1.323 318 N CA 0.953 54.006 53.050 0.005 0.000 0.897 318 N CB 0.269 38.759 38.487 0.005 0.000 1.146 318 N HN 0.712 nan 8.380 nan 0.000 0.460 319 D N -1.469 118.934 120.400 0.005 0.000 2.673 319 D HA -0.309 4.331 4.640 -0.001 0.000 0.186 319 D C 0.417 176.719 176.300 0.004 0.000 1.079 319 D CA 2.074 56.077 54.000 0.005 0.000 1.050 319 D CB -1.017 39.786 40.800 0.005 0.000 1.118 319 D HN 0.688 nan 8.370 nan 0.000 0.426 320 E N -0.437 119.766 120.200 0.004 0.000 2.318 320 E HA 0.188 4.537 4.350 -0.001 0.000 0.193 320 E C 2.130 178.732 176.600 0.003 0.000 0.998 320 E CA 0.460 56.862 56.400 0.004 0.000 0.859 320 E CB 0.168 29.871 29.700 0.005 0.000 0.812 320 E HN 0.500 nan 8.360 nan 0.000 0.492 321 L N 1.100 122.324 121.223 0.003 0.000 2.095 321 L HA -0.109 4.230 4.340 -0.001 0.000 0.204 321 L C 2.300 179.173 176.870 0.005 0.000 1.080 321 L CA 1.066 55.907 54.840 0.003 0.000 0.759 321 L CB 0.134 42.194 42.059 0.002 0.000 0.914 321 L HN 0.011 nan 8.230 nan 0.000 0.439 322 E N -0.732 119.471 120.200 0.005 0.000 2.106 322 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 322 E C 2.252 178.854 176.600 0.005 0.000 0.984 322 E CA 1.341 57.745 56.400 0.006 0.000 0.806 322 E CB -0.053 29.651 29.700 0.006 0.000 0.750 322 E HN 0.377 nan 8.360 nan 0.000 0.458 323 S N 0.092 115.794 115.700 0.003 0.000 2.423 323 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 323 S C 1.952 176.552 174.600 -0.000 0.000 1.014 323 S CA 0.595 58.796 58.200 0.001 0.000 0.965 323 S CB 0.120 63.321 63.200 0.001 0.000 0.785 323 S HN 0.020 nan 8.310 nan 0.000 0.495 324 V N 1.617 121.532 119.914 0.001 0.000 2.788 324 V HA 0.153 4.272 4.120 -0.001 0.000 0.251 324 V C 1.139 177.233 176.094 0.001 0.000 1.068 324 V CA 0.757 63.057 62.300 -0.001 0.000 1.090 324 V CB -0.397 31.426 31.823 0.001 0.000 0.710 324 V HN 0.449 nan 8.190 nan 0.000 0.467 325 L N 1.728 122.954 121.223 0.005 0.000 2.650 325 L HA 0.182 4.521 4.340 -0.001 0.000 0.239 325 L C 0.529 177.402 176.870 0.005 0.000 1.412 325 L CA 0.326 55.171 54.840 0.008 0.000 1.219 325 L CB -0.781 41.285 42.059 0.012 0.000 1.534 325 L HN 0.214 nan 8.230 nan 0.000 0.430 326 R N 1.424 121.924 120.500 0.000 0.000 3.436 326 R HA 0.226 4.565 4.340 -0.001 0.000 0.247 326 R C 0.391 176.689 176.300 -0.004 0.000 1.434 326 R CA -0.146 55.952 56.100 -0.003 0.000 1.543 326 R CB 0.310 30.605 30.300 -0.007 0.000 1.289 326 R HN 0.355 nan 8.270 nan 0.000 0.664 327 R N 1.202 121.703 120.500 0.003 0.000 2.696 327 R HA 0.205 4.544 4.340 -0.001 0.000 0.355 327 R C 0.608 176.912 176.300 0.005 0.000 1.138 327 R CA -0.154 55.948 56.100 0.004 0.000 1.059 327 R CB 0.644 30.951 30.300 0.013 0.000 1.380 327 R HN 0.274 nan 8.270 nan 0.000 0.578 328 L N -0.887 120.338 121.223 0.002 0.000 2.663 328 L HA 0.387 4.726 4.340 -0.001 0.000 0.218 328 L C 0.876 177.745 176.870 -0.001 0.000 1.043 328 L CA 1.295 56.137 54.840 0.002 0.000 0.876 328 L CB 0.404 42.466 42.059 0.004 0.000 1.263 328 L HN 0.361 nan 8.230 nan 0.000 0.486 329 T N 0.000 114.552 114.554 -0.003 0.000 3.816 329 T HA 0.000 4.349 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