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 2vhq_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 RANSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXXXXXX XXQTVIKNDE LESVLR 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 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.464 32.600 -0.226 0.000 1.302 2 I N -0.785 119.653 120.570 -0.221 0.000 2.612 2 I HA 0.599 4.768 4.170 -0.002 0.000 0.295 2 I C -1.031 174.840 176.117 -0.410 0.000 1.011 2 I CA -0.329 60.860 61.300 -0.185 0.000 1.326 2 I CB 0.994 38.940 38.000 -0.089 0.000 1.427 2 I HN 0.585 nan 8.210 nan 0.000 0.537 3 H N 5.542 124.562 119.070 -0.083 0.000 2.572 3 H HA 0.562 5.117 4.556 -0.002 0.000 0.359 3 H C -0.878 174.183 175.328 -0.444 0.000 1.134 3 H CA -0.619 55.273 56.048 -0.260 0.000 1.187 3 H CB 2.438 32.041 29.762 -0.266 0.000 1.597 3 H HN 0.526 nan 8.280 nan 0.000 0.524 4 L N 3.092 124.083 121.223 -0.387 0.000 2.322 4 L HA 0.413 4.752 4.340 -0.002 0.000 0.279 4 L C -0.983 175.575 176.870 -0.520 0.000 1.036 4 L CA -0.741 53.899 54.840 -0.333 0.000 0.807 4 L CB 0.746 42.722 42.059 -0.138 0.000 1.226 4 L HN 0.451 nan 8.230 nan 0.000 0.433 5 Y N -0.153 120.207 120.300 0.099 0.000 2.553 5 Y HA 0.428 4.977 4.550 -0.002 0.000 0.347 5 Y C -0.387 175.557 175.900 0.074 0.000 1.019 5 Y CA -1.377 56.791 58.100 0.113 0.000 1.032 5 Y CB 1.743 40.311 38.460 0.180 0.000 1.284 5 Y HN 0.623 nan 8.280 nan 0.000 0.466 6 D N -0.140 120.413 120.400 0.255 0.000 2.621 6 D HA 0.583 5.221 4.640 -0.002 0.000 0.255 6 D C 0.929 177.340 176.300 0.186 0.000 1.122 6 D CA -0.463 53.633 54.000 0.161 0.000 1.096 6 D CB 0.678 41.541 40.800 0.105 0.000 1.282 6 D HN 0.577 nan 8.370 nan 0.000 0.619 7 A N 0.057 122.951 122.820 0.123 0.000 1.903 7 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 7 A C 1.890 179.570 177.584 0.161 0.000 1.191 7 A CA 2.055 54.172 52.037 0.134 0.000 0.638 7 A CB -0.850 18.198 19.000 0.080 0.000 0.823 7 A HN 0.579 nan 8.150 nan 0.000 0.451 8 K N -0.201 120.272 120.400 0.121 0.000 2.031 8 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 8 K C 2.506 179.172 176.600 0.110 0.000 1.049 8 K CA 1.572 57.916 56.287 0.095 0.000 0.939 8 K CB -0.234 32.307 32.500 0.068 0.000 0.717 8 K HN 0.673 nan 8.250 nan 0.000 0.438 9 S N 0.670 116.467 115.700 0.161 0.000 2.402 9 S HA -0.153 4.316 4.470 -0.002 0.000 0.229 9 S C 1.912 176.634 174.600 0.203 0.000 1.021 9 S CA 0.670 58.989 58.200 0.198 0.000 0.974 9 S CB -0.489 62.867 63.200 0.261 0.000 0.800 9 S HN 0.288 nan 8.310 nan 0.000 0.484 10 F N 3.089 123.066 119.950 0.045 0.000 2.113 10 F HA 0.146 4.672 4.527 -0.002 0.000 0.297 10 F C 2.544 178.275 175.800 -0.114 0.000 1.103 10 F CA 0.699 58.605 58.000 -0.157 0.000 1.248 10 F CB -1.018 37.897 39.000 -0.142 0.000 0.999 10 F HN 0.283 nan 8.300 nan 0.000 0.475 11 A N 0.267 123.037 122.820 -0.084 0.000 1.908 11 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 11 A C 2.278 179.756 177.584 -0.176 0.000 1.181 11 A CA 2.053 53.997 52.037 -0.154 0.000 0.627 11 A CB -0.767 18.222 19.000 -0.020 0.000 0.818 11 A HN 0.461 nan 8.150 nan 0.000 0.445 12 K N -1.002 119.340 120.400 -0.098 0.000 2.026 12 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 12 K C 1.943 178.479 176.600 -0.107 0.000 1.048 12 K CA 1.414 57.660 56.287 -0.069 0.000 0.929 12 K CB -0.392 32.103 32.500 -0.008 0.000 0.713 12 K HN 0.401 nan 8.250 nan 0.000 0.439 13 L N 1.496 122.619 121.223 -0.168 0.000 1.989 13 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 13 L C 2.116 178.837 176.870 -0.248 0.000 1.071 13 L CA 1.771 56.489 54.840 -0.203 0.000 0.749 13 L CB -0.304 41.552 42.059 -0.338 0.000 0.890 13 L HN 0.064 nan 8.230 nan 0.000 0.431 14 R N -0.184 120.060 120.500 -0.427 0.000 2.096 14 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 14 R C 2.207 178.438 176.300 -0.114 0.000 1.127 14 R CA 1.343 57.242 56.100 -0.335 0.000 0.968 14 R CB -1.147 28.855 30.300 -0.495 0.000 0.861 14 R HN 0.578 nan 8.270 nan 0.000 0.440 15 A N 0.999 123.752 122.820 -0.113 0.000 1.902 15 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 15 A C 2.355 179.977 177.584 0.064 0.000 1.181 15 A CA 1.917 53.936 52.037 -0.030 0.000 0.623 15 A CB -0.531 18.437 19.000 -0.055 0.000 0.818 15 A HN 0.358 nan 8.150 nan 0.000 0.443 16 A N -0.900 121.937 122.820 0.029 0.000 1.968 16 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 16 A C 2.097 179.748 177.584 0.111 0.000 1.169 16 A CA 1.514 53.591 52.037 0.067 0.000 0.638 16 A CB -0.446 18.576 19.000 0.036 0.000 0.812 16 A HN 0.656 nan 8.150 nan 0.000 0.446 17 Q N -1.967 117.883 119.800 0.083 0.000 2.083 17 Q HA -0.154 4.185 4.340 -0.002 0.000 0.198 17 Q C 1.940 178.035 176.000 0.158 0.000 0.969 17 Q CA 1.575 57.434 55.803 0.093 0.000 0.838 17 Q CB -0.384 28.371 28.738 0.028 0.000 0.900 17 Q HN 0.791 nan 8.270 nan 0.000 0.436 18 Y N 1.205 121.551 120.300 0.076 0.000 2.069 18 Y HA -0.368 4.180 4.550 -0.002 0.000 0.278 18 Y C 2.334 178.391 175.900 0.261 0.000 1.175 18 Y CA 1.782 59.995 58.100 0.190 0.000 1.134 18 Y CB -0.343 38.169 38.460 0.086 0.000 0.965 18 Y HN 0.143 nan 8.280 nan 0.000 0.498 19 A N 0.111 123.122 122.820 0.319 0.000 1.908 19 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 19 A C 2.370 180.037 177.584 0.138 0.000 1.181 19 A CA 1.955 54.124 52.037 0.221 0.000 0.627 19 A CB -1.534 17.567 19.000 0.169 0.000 0.818 19 A HN 0.615 nan 8.150 nan 0.000 0.445 20 A N -1.862 121.047 122.820 0.149 0.000 2.024 20 A HA -0.023 4.296 4.320 -0.002 0.000 0.220 20 A C 1.979 179.599 177.584 0.061 0.000 1.164 20 A CA 1.675 53.802 52.037 0.150 0.000 0.643 20 A CB -0.538 18.574 19.000 0.186 0.000 0.806 20 A HN 0.673 nan 8.150 nan 0.000 0.451 21 F N -1.185 118.680 119.950 -0.140 0.000 2.274 21 F HA 0.086 4.611 4.527 -0.002 0.000 0.288 21 F C 2.400 177.999 175.800 -0.335 0.000 1.069 21 F CA 1.384 59.209 58.000 -0.292 0.000 1.343 21 F CB -0.014 38.694 39.000 -0.486 0.000 1.089 21 F HN 0.307 nan 8.300 nan 0.000 0.517 22 H N -1.481 117.480 119.070 -0.181 0.000 2.451 22 H HA 0.094 4.649 4.556 -0.002 0.000 0.294 22 H C 1.875 177.113 175.328 -0.150 0.000 1.028 22 H CA 1.891 57.801 56.048 -0.230 0.000 1.349 22 H CB -0.086 29.492 29.762 -0.307 0.000 1.444 22 H HN 0.346 nan 8.280 nan 0.000 0.538 23 T N -2.612 111.967 114.554 0.042 0.000 2.958 23 T HA 0.067 4.416 4.350 -0.002 0.000 0.256 23 T C 0.390 175.099 174.700 0.016 0.000 0.983 23 T CA -0.401 61.725 62.100 0.043 0.000 0.924 23 T CB 0.366 69.291 68.868 0.094 0.000 1.136 23 T HN -0.134 nan 8.240 nan 0.000 0.506 24 D N 2.752 123.161 120.400 0.014 0.000 2.400 24 D HA 0.497 5.136 4.640 -0.002 0.000 0.238 24 D C 0.344 176.642 176.300 -0.003 0.000 1.157 24 D CA 0.222 54.237 54.000 0.024 0.000 0.889 24 D CB 0.676 41.517 40.800 0.068 0.000 1.199 24 D HN 0.571 nan 8.370 nan 0.000 0.436 25 A N 2.582 125.412 122.820 0.016 0.000 2.492 25 A HA 0.344 4.662 4.320 -0.002 0.000 0.254 25 A C -2.131 175.462 177.584 0.015 0.000 1.091 25 A CA -1.037 51.006 52.037 0.011 0.000 0.768 25 A CB -0.181 18.834 19.000 0.024 0.000 1.028 25 A HN 0.311 nan 8.150 nan 0.000 0.498 26 P HA 0.182 nan 4.420 nan 0.000 0.262 26 P C 1.110 178.434 177.300 0.041 0.000 1.182 26 P CA 2.026 65.123 63.100 -0.005 0.000 0.761 26 P CB 0.566 32.258 31.700 -0.014 0.000 0.795 27 G N 2.522 111.364 108.800 0.071 0.000 2.179 27 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 27 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 27 G C 1.269 176.290 174.900 0.201 0.000 0.977 27 G CA 0.593 45.767 45.100 0.123 0.000 0.641 27 G HN 0.565 nan 8.290 nan 0.000 0.533 28 S N -1.267 114.536 115.700 0.171 0.000 2.402 28 S HA -0.081 4.388 4.470 -0.002 0.000 0.229 28 S C 1.852 176.592 174.600 0.234 0.000 1.021 28 S CA 1.388 59.688 58.200 0.165 0.000 0.974 28 S CB -0.411 62.853 63.200 0.106 0.000 0.800 28 S HN 0.742 nan 8.310 nan 0.000 0.484 29 W N 1.697 123.048 121.300 0.085 0.000 2.379 29 W HA -0.069 4.591 4.660 -0.000 0.000 0.307 29 W C 1.873 178.463 176.519 0.118 0.000 1.200 29 W CA 0.768 58.165 57.345 0.086 0.000 1.297 29 W CB -0.837 28.660 29.460 0.060 0.000 1.140 29 W HN 0.365 nan 8.180 nan 0.000 0.507 30 F N 2.377 122.522 119.950 0.324 0.000 2.091 30 F HA -0.312 4.215 4.527 -0.001 0.000 0.299 30 F C 2.098 177.942 175.800 0.073 0.000 1.103 30 F CA 2.685 60.786 58.000 0.169 0.000 1.228 30 F CB -0.680 38.386 39.000 0.109 0.000 0.984 30 F HN -0.227 nan 8.300 nan 0.000 0.477 31 D N -1.260 119.251 120.400 0.185 0.000 2.117 31 D HA -0.227 4.411 4.640 -0.002 0.000 0.197 31 D C 2.293 178.542 176.300 -0.085 0.000 0.987 31 D CA 1.528 55.542 54.000 0.022 0.000 0.829 31 D CB -0.825 40.036 40.800 0.102 0.000 0.961 31 D HN 0.491 nan 8.370 nan 0.000 0.460 32 H N 0.837 119.828 119.070 -0.133 0.000 2.321 32 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 32 H C 1.927 177.088 175.328 -0.279 0.000 1.087 32 H CA 2.436 58.355 56.048 -0.216 0.000 1.319 32 H CB 0.143 29.727 29.762 -0.298 0.000 1.379 32 H HN 0.215 nan 8.280 nan 0.000 0.501 33 T N -1.866 112.492 114.554 -0.327 0.000 2.867 33 T HA -0.056 4.292 4.350 -0.002 0.000 0.268 33 T C 2.332 176.747 174.700 -0.474 0.000 1.057 33 T CA 1.229 63.078 62.100 -0.418 0.000 1.136 33 T CB -0.478 68.208 68.868 -0.304 0.000 0.874 33 T HN 0.171 nan 8.240 nan 0.000 0.466 34 S N 1.450 116.836 115.700 -0.524 0.000 2.368 34 S HA 0.047 4.516 4.470 -0.002 0.000 0.225 34 S C 2.409 176.815 174.600 -0.323 0.000 1.030 34 S CA 1.182 59.098 58.200 -0.472 0.000 0.999 34 S CB -1.116 61.784 63.200 -0.500 0.000 0.844 34 S HN 0.782 nan 8.310 nan 0.000 0.459 35 G N 1.111 109.722 108.800 -0.315 0.000 2.418 35 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 35 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 35 G C 1.443 176.177 174.900 -0.277 0.000 1.158 35 G CA 0.971 45.915 45.100 -0.260 0.000 0.771 35 G HN 0.427 nan 8.290 nan 0.000 0.545 36 V N 0.773 120.457 119.914 -0.382 0.000 2.427 36 V HA -0.085 4.034 4.120 -0.002 0.000 0.248 36 V C 2.880 178.843 176.094 -0.219 0.000 1.051 36 V CA 1.334 63.443 62.300 -0.317 0.000 1.048 36 V CB -0.310 31.279 31.823 -0.391 0.000 0.666 36 V HN 0.335 nan 8.190 nan 0.000 0.456 37 L N -0.520 120.564 121.223 -0.233 0.000 2.109 37 L HA -0.138 4.200 4.340 -0.002 0.000 0.207 37 L C 2.499 179.301 176.870 -0.114 0.000 1.086 37 L CA 1.399 56.146 54.840 -0.156 0.000 0.760 37 L CB -0.540 41.420 42.059 -0.166 0.000 0.910 37 L HN 0.349 nan 8.230 nan 0.000 0.437 38 E N -0.148 119.972 120.200 -0.134 0.000 2.153 38 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 38 E C 2.136 178.690 176.600 -0.077 0.000 0.988 38 E CA 1.506 57.848 56.400 -0.097 0.000 0.811 38 E CB -0.009 29.630 29.700 -0.103 0.000 0.746 38 E HN 0.494 nan 8.360 nan 0.000 0.466 39 S N 0.374 116.020 115.700 -0.091 0.000 2.558 39 S HA 0.014 4.483 4.470 -0.002 0.000 0.217 39 S C 1.016 175.586 174.600 -0.049 0.000 0.975 39 S CA -0.105 58.053 58.200 -0.070 0.000 0.912 39 S CB -0.481 62.669 63.200 -0.084 0.000 0.776 39 S HN 0.131 nan 8.310 nan 0.000 0.526 40 V N 0.265 120.151 119.914 -0.047 0.000 2.740 40 V HA 0.353 4.472 4.120 -0.002 0.000 0.303 40 V C 0.198 176.287 176.094 -0.008 0.000 1.054 40 V CA -0.832 61.454 62.300 -0.023 0.000 1.106 40 V CB 0.253 32.066 31.823 -0.016 0.000 0.957 40 V HN 0.368 nan 8.190 nan 0.000 0.486 41 E N 3.218 123.422 120.200 0.007 0.000 2.414 41 E HA -0.006 4.343 4.350 -0.002 0.000 0.263 41 E C 0.556 177.171 176.600 0.026 0.000 1.000 41 E CA 0.114 56.525 56.400 0.017 0.000 0.914 41 E CB 0.680 30.396 29.700 0.027 0.000 0.948 41 E HN 0.824 nan 8.360 nan 0.000 0.444 42 D N 3.035 123.447 120.400 0.021 0.000 2.126 42 D HA -0.168 4.470 4.640 -0.002 0.000 0.190 42 D C 1.381 177.696 176.300 0.026 0.000 1.001 42 D CA 1.551 55.562 54.000 0.018 0.000 0.841 42 D CB -0.029 40.779 40.800 0.014 0.000 0.949 42 D HN 0.655 nan 8.370 nan 0.000 0.446 43 G N 0.279 109.108 108.800 0.047 0.000 3.314 43 G HA2 0.037 3.996 3.960 -0.002 0.000 0.238 43 G HA3 0.037 3.996 3.960 -0.002 0.000 0.238 43 G C 0.236 175.173 174.900 0.062 0.000 1.184 43 G CA -0.126 45.009 45.100 0.059 0.000 0.806 43 G HN 0.065 nan 8.290 nan 0.000 0.536 44 T N 2.907 117.486 114.554 0.043 0.000 2.928 44 T HA 0.240 4.589 4.350 -0.002 0.000 0.305 44 T C -2.343 172.271 174.700 -0.143 0.000 1.035 44 T CA -0.589 61.498 62.100 -0.022 0.000 1.145 44 T CB 1.399 70.273 68.868 0.011 0.000 0.963 44 T HN -0.019 nan 8.240 nan 0.000 0.545 45 P HA 0.097 nan 4.420 nan 0.000 0.267 45 P C 0.756 177.991 177.300 -0.109 0.000 1.205 45 P CA -0.186 62.745 63.100 -0.282 0.000 0.765 45 P CB 0.492 31.905 31.700 -0.477 0.000 0.828 46 V N 1.467 121.378 119.914 -0.005 0.000 3.612 46 V HA 0.420 4.539 4.120 -0.002 0.000 0.268 46 V C 0.042 176.238 176.094 0.170 0.000 1.365 46 V CA 0.308 62.684 62.300 0.127 0.000 1.044 46 V CB 0.059 32.000 31.823 0.197 0.000 0.820 46 V HN 0.292 nan 8.190 nan 0.000 0.444 47 L N 1.380 122.610 121.223 0.012 0.000 2.526 47 L HA 0.915 5.254 4.340 -0.002 0.000 0.263 47 L C -0.736 176.077 176.870 -0.094 0.000 0.943 47 L CA -0.308 54.428 54.840 -0.174 0.000 0.859 47 L CB 1.674 43.493 42.059 -0.400 0.000 1.313 47 L HN 0.284 nan 8.230 nan 0.000 0.406 48 A N 5.533 128.260 122.820 -0.155 0.000 2.331 48 A HA 0.865 5.184 4.320 -0.002 0.000 0.320 48 A C -1.270 176.267 177.584 -0.079 0.000 1.138 48 A CA -0.451 51.532 52.037 -0.090 0.000 0.790 48 A CB 1.161 20.095 19.000 -0.111 0.000 1.206 48 A HN 0.835 nan 8.150 nan 0.000 0.470 49 I N 1.491 122.057 120.570 -0.007 0.000 2.686 49 I HA 0.651 4.820 4.170 -0.002 0.000 0.295 49 I C 0.481 176.630 176.117 0.054 0.000 1.114 49 I CA -0.610 60.685 61.300 -0.008 0.000 1.038 49 I CB 1.993 39.962 38.000 -0.052 0.000 1.238 49 I HN 0.755 nan 8.210 nan 0.000 0.420 50 G N 6.449 115.296 108.800 0.079 0.000 2.361 50 G HA2 0.452 4.411 3.960 -0.002 0.000 0.260 50 G HA3 0.452 4.411 3.960 -0.002 0.000 0.260 50 G C -0.093 174.945 174.900 0.231 0.000 1.261 50 G CA -0.220 44.967 45.100 0.144 0.000 0.897 50 G HN 0.653 nan 8.290 nan 0.000 0.499 51 V N 0.971 121.032 119.914 0.245 0.000 3.295 51 V HA 0.443 4.562 4.120 -0.002 0.000 0.308 51 V C 1.508 177.786 176.094 0.307 0.000 1.068 51 V CA -0.217 62.286 62.300 0.337 0.000 1.062 51 V CB 1.367 33.367 31.823 0.294 0.000 1.162 51 V HN 0.836 nan 8.190 nan 0.000 0.456 52 E N 0.988 121.377 120.200 0.315 0.000 2.114 52 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 52 E C 1.986 178.581 176.600 -0.009 0.000 1.008 52 E CA 2.142 58.550 56.400 0.014 0.000 0.810 52 E CB -0.178 29.564 29.700 0.071 0.000 0.739 52 E HN 1.029 nan 8.360 nan 0.000 0.456 53 S N -1.538 114.189 115.700 0.046 0.000 2.555 53 S HA 0.069 4.538 4.470 -0.002 0.000 0.230 53 S C 1.576 176.175 174.600 -0.003 0.000 0.978 53 S CA 0.803 59.005 58.200 0.003 0.000 0.934 53 S CB 0.304 63.492 63.200 -0.020 0.000 0.766 53 S HN 0.568 nan 8.310 nan 0.000 0.533 54 G N 0.634 109.453 108.800 0.033 0.000 2.234 54 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.235 54 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.235 54 G C -0.219 174.710 174.900 0.048 0.000 0.997 54 G CA 0.046 45.171 45.100 0.041 0.000 0.623 54 G HN 0.552 nan 8.290 nan 0.000 0.514 55 D N 1.088 121.504 120.400 0.028 0.000 2.362 55 D HA 0.570 5.209 4.640 -0.002 0.000 0.238 55 D C 0.689 177.080 176.300 0.152 0.000 1.212 55 D CA 1.110 55.137 54.000 0.044 0.000 0.902 55 D CB 1.027 41.769 40.800 -0.095 0.000 1.180 55 D HN 0.905 nan 8.370 nan 0.000 0.445 56 A N 0.784 123.715 122.820 0.186 0.000 2.342 56 A HA 0.651 4.970 4.320 -0.002 0.000 0.323 56 A C -0.155 177.520 177.584 0.150 0.000 1.125 56 A CA -0.784 51.341 52.037 0.146 0.000 0.785 56 A CB 0.601 19.646 19.000 0.075 0.000 1.221 56 A HN 0.538 nan 8.150 nan 0.000 0.463 57 I N -0.323 120.263 120.570 0.026 0.000 2.707 57 I HA 0.875 5.044 4.170 -0.002 0.000 0.309 57 I C -0.958 175.003 176.117 -0.260 0.000 1.001 57 I CA -1.015 60.169 61.300 -0.192 0.000 1.129 57 I CB 1.950 39.760 38.000 -0.317 0.000 1.308 57 I HN 0.251 nan 8.210 nan 0.000 0.466 58 V N 4.278 123.929 119.914 -0.439 0.000 2.656 58 V HA 0.531 4.650 4.120 -0.002 0.000 0.307 58 V C -0.719 175.027 176.094 -0.579 0.000 1.051 58 V CA -0.330 61.760 62.300 -0.350 0.000 0.893 58 V CB 1.683 33.359 31.823 -0.245 0.000 0.999 58 V HN 0.590 nan 8.190 nan 0.000 0.426 59 F N 2.312 122.173 119.950 -0.149 0.000 2.579 59 F HA 0.599 5.125 4.527 -0.002 0.000 0.324 59 F C 0.297 176.035 175.800 -0.104 0.000 1.058 59 F CA -0.771 57.157 58.000 -0.121 0.000 0.944 59 F CB 1.601 40.532 39.000 -0.116 0.000 1.245 59 F HN 0.669 nan 8.300 nan 0.000 0.477 60 D N 0.648 121.116 120.400 0.114 0.000 2.529 60 D HA 0.144 4.783 4.640 -0.002 0.000 0.273 60 D C 0.678 177.033 176.300 0.092 0.000 1.197 60 D CA -0.615 53.420 54.000 0.059 0.000 1.070 60 D CB 0.666 41.477 40.800 0.019 0.000 1.134 60 D HN 0.657 nan 8.370 nan 0.000 0.590 61 K N -0.587 119.846 120.400 0.055 0.000 2.362 61 K HA -0.067 4.252 4.320 -0.002 0.000 0.200 61 K C 0.258 176.875 176.600 0.028 0.000 1.046 61 K CA 0.737 57.052 56.287 0.046 0.000 0.952 61 K CB -0.299 32.209 32.500 0.013 0.000 0.753 61 K HN 0.179 nan 8.250 nan 0.000 0.466 62 N N 0.865 119.585 118.700 0.033 0.000 2.235 62 N HA 0.122 4.861 4.740 -0.002 0.000 0.209 62 N C -0.115 175.417 175.510 0.038 0.000 1.122 62 N CA 0.717 53.781 53.050 0.022 0.000 0.845 62 N CB 1.092 39.589 38.487 0.017 0.000 1.004 62 N HN 0.360 nan 8.380 nan 0.000 0.499 63 A N 0.203 123.061 122.820 0.064 0.000 2.925 63 A HA -0.195 4.124 4.320 -0.002 0.000 0.265 63 A C -0.090 177.634 177.584 0.233 0.000 1.419 63 A CA 0.786 52.866 52.037 0.070 0.000 0.807 63 A CB -1.579 17.384 19.000 -0.061 0.000 1.043 63 A HN 0.242 nan 8.150 nan 0.000 0.600 64 Q N -0.272 119.656 119.800 0.213 0.000 2.274 64 Q HA 0.496 4.834 4.340 -0.002 0.000 0.260 64 Q C 0.381 176.419 176.000 0.064 0.000 0.974 64 Q CA -0.585 55.306 55.803 0.146 0.000 0.876 64 Q CB 1.153 29.923 28.738 0.053 0.000 1.297 64 Q HN 0.599 nan 8.270 nan 0.000 0.446 65 R N 1.223 121.657 120.500 -0.110 0.000 2.643 65 R HA 0.279 4.618 4.340 -0.002 0.000 0.270 65 R C -0.024 176.126 176.300 -0.249 0.000 1.061 65 R CA 0.088 55.950 56.100 -0.397 0.000 1.107 65 R CB 0.456 30.495 30.300 -0.434 0.000 0.999 65 R HN 0.499 nan 8.270 nan 0.000 0.460 66 I N 3.801 124.197 120.570 -0.291 0.000 2.330 66 I HA 0.034 4.203 4.170 -0.002 0.000 0.289 66 I C 1.366 177.379 176.117 -0.174 0.000 1.001 66 I CA -0.320 60.875 61.300 -0.175 0.000 1.193 66 I CB 1.732 39.636 38.000 -0.160 0.000 1.345 66 I HN 0.557 nan 8.210 nan 0.000 0.461 67 V N 3.458 123.303 119.914 -0.116 0.000 2.599 67 V HA 0.401 4.520 4.120 -0.002 0.000 0.245 67 V C 0.806 176.876 176.094 -0.041 0.000 1.046 67 V CA 0.604 62.839 62.300 -0.108 0.000 1.065 67 V CB -0.015 31.755 31.823 -0.089 0.000 0.703 67 V HN 0.658 nan 8.190 nan 0.000 0.464 68 A N -0.646 122.176 122.820 0.003 0.000 2.398 68 A HA 0.798 5.117 4.320 -0.002 0.000 0.301 68 A C -1.560 176.100 177.584 0.126 0.000 1.041 68 A CA -0.514 51.550 52.037 0.046 0.000 0.711 68 A CB 1.468 20.480 19.000 0.021 0.000 1.240 68 A HN 0.753 nan 8.150 nan 0.000 0.420 69 Y N 1.588 121.872 120.300 -0.027 0.000 2.313 69 Y HA 0.452 5.001 4.550 -0.002 0.000 0.320 69 Y C -0.538 175.355 175.900 -0.013 0.000 1.171 69 Y CA -0.384 57.703 58.100 -0.022 0.000 1.093 69 Y CB 1.372 39.815 38.460 -0.028 0.000 1.224 69 Y HN 0.709 nan 8.280 nan 0.000 0.421 70 K N 3.863 124.038 120.400 -0.374 0.000 2.185 70 K HA 0.134 4.453 4.320 -0.002 0.000 0.271 70 K C -0.209 176.231 176.600 -0.267 0.000 1.013 70 K CA -0.595 55.550 56.287 -0.237 0.000 0.943 70 K CB 0.762 33.151 32.500 -0.185 0.000 0.998 70 K HN 0.743 nan 8.250 nan 0.000 0.468 71 E N 2.329 122.477 120.200 -0.087 0.000 2.829 71 E HA -0.195 4.154 4.350 -0.002 0.000 0.264 71 E C -0.880 175.691 176.600 -0.049 0.000 0.922 71 E CA 1.122 57.511 56.400 -0.019 0.000 0.960 71 E CB 0.425 30.124 29.700 -0.003 0.000 0.918 71 E HN 0.300 nan 8.360 nan 0.000 0.497 72 K N 2.319 122.745 120.400 0.043 0.000 2.581 72 K HA 0.265 4.584 4.320 -0.002 0.000 0.249 72 K C -1.679 174.973 176.600 0.088 0.000 0.966 72 K CA -0.520 55.798 56.287 0.052 0.000 0.811 72 K CB 1.589 34.137 32.500 0.079 0.000 1.223 72 K HN 0.329 nan 8.250 nan 0.000 0.438 73 S N 1.935 117.669 115.700 0.057 0.000 2.509 73 S HA 0.632 5.101 4.470 -0.002 0.000 0.297 73 S C -1.027 173.606 174.600 0.055 0.000 1.118 73 S CA -0.697 57.538 58.200 0.058 0.000 1.074 73 S CB 1.664 64.889 63.200 0.041 0.000 1.038 73 S HN 0.354 nan 8.310 nan 0.000 0.498 74 V N 2.614 122.564 119.914 0.060 0.000 2.789 74 V HA 0.498 4.617 4.120 -0.002 0.000 0.311 74 V C -0.312 175.809 176.094 0.045 0.000 1.073 74 V CA -0.947 61.384 62.300 0.052 0.000 0.921 74 V CB 2.066 33.926 31.823 0.061 0.000 1.009 74 V HN 0.765 nan 8.190 nan 0.000 0.426 75 K N 2.266 122.686 120.400 0.034 0.000 2.159 75 K HA 0.802 5.121 4.320 -0.002 0.000 0.266 75 K C -0.056 176.558 176.600 0.022 0.000 0.975 75 K CA -0.202 56.100 56.287 0.025 0.000 0.865 75 K CB 1.601 34.111 32.500 0.017 0.000 1.087 75 K HN 0.934 nan 8.250 nan 0.000 0.446 76 A N 2.990 125.819 122.820 0.015 0.000 2.239 76 A HA 0.241 4.560 4.320 -0.002 0.000 0.303 76 A C 0.675 178.256 177.584 -0.005 0.000 1.114 76 A CA -0.246 51.795 52.037 0.007 0.000 0.871 76 A CB 0.403 19.401 19.000 -0.004 0.000 1.201 76 A HN 0.975 nan 8.150 nan 0.000 0.506 77 E N 0.161 120.354 120.200 -0.012 0.000 2.031 77 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 77 E C 1.059 177.639 176.600 -0.034 0.000 0.994 77 E CA 1.550 57.940 56.400 -0.017 0.000 0.800 77 E CB -0.220 29.472 29.700 -0.014 0.000 0.752 77 E HN 0.827 nan 8.360 nan 0.000 0.447 78 D N -0.691 119.671 120.400 -0.063 0.000 2.403 78 D HA -0.093 4.546 4.640 -0.002 0.000 0.227 78 D C 1.315 177.590 176.300 -0.042 0.000 0.995 78 D CA 1.145 55.103 54.000 -0.069 0.000 0.928 78 D CB 0.077 40.810 40.800 -0.111 0.000 0.887 78 D HN 0.374 nan 8.370 nan 0.000 0.529 79 G N -0.114 108.669 108.800 -0.028 0.000 2.232 79 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.226 79 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.226 79 G C 0.406 175.301 174.900 -0.009 0.000 0.996 79 G CA 0.300 45.391 45.100 -0.015 0.000 0.626 79 G HN 0.818 nan 8.290 nan 0.000 0.509 80 S N -0.277 115.414 115.700 -0.015 0.000 2.573 80 S HA 0.550 5.019 4.470 -0.002 0.000 0.277 80 S C 0.141 174.747 174.600 0.010 0.000 1.346 80 S CA 0.087 58.284 58.200 -0.006 0.000 1.034 80 S CB 2.315 65.505 63.200 -0.016 0.000 0.879 80 S HN 1.099 nan 8.310 nan 0.000 0.528 81 V N 2.745 122.671 119.914 0.020 0.000 2.448 81 V HA 0.533 4.652 4.120 -0.002 0.000 0.295 81 V C 0.129 176.254 176.094 0.053 0.000 1.025 81 V CA -0.643 61.678 62.300 0.034 0.000 0.859 81 V CB 1.576 33.417 31.823 0.030 0.000 0.988 81 V HN 1.103 nan 8.190 nan 0.000 0.431 82 S N 4.647 120.390 115.700 0.071 0.000 2.462 82 S HA 0.840 5.309 4.470 -0.002 0.000 0.294 82 S C -0.721 173.938 174.600 0.099 0.000 1.144 82 S CA -0.685 57.580 58.200 0.109 0.000 1.088 82 S CB 1.744 65.032 63.200 0.147 0.000 1.009 82 S HN 0.402 nan 8.310 nan 0.000 0.484 83 V N 2.539 122.515 119.914 0.103 0.000 2.769 83 V HA 0.704 4.823 4.120 -0.002 0.000 0.312 83 V C -0.587 175.560 176.094 0.088 0.000 1.061 83 V CA -0.743 61.612 62.300 0.090 0.000 0.931 83 V CB 1.887 33.755 31.823 0.074 0.000 1.010 83 V HN 0.846 nan 8.190 nan 0.000 0.433 84 V N 3.388 123.371 119.914 0.114 0.000 2.686 84 V HA 0.616 4.734 4.120 -0.002 0.000 0.306 84 V C -0.685 175.539 176.094 0.217 0.000 1.065 84 V CA -0.407 61.959 62.300 0.110 0.000 0.894 84 V CB 1.757 33.609 31.823 0.047 0.000 1.004 84 V HN 0.961 nan 8.190 nan 0.000 0.424 85 Q N 3.101 122.998 119.800 0.162 0.000 2.281 85 Q HA 0.685 5.024 4.340 -0.002 0.000 0.263 85 Q C -2.288 173.794 176.000 0.136 0.000 0.989 85 Q CA -0.368 55.549 55.803 0.191 0.000 0.852 85 Q CB 2.681 31.482 28.738 0.105 0.000 1.337 85 Q HN 0.580 nan 8.270 nan 0.000 0.418 86 V N 2.814 122.828 119.914 0.166 0.000 2.604 86 V HA 0.611 4.730 4.120 -0.002 0.000 0.305 86 V C -0.742 175.401 176.094 0.082 0.000 1.043 86 V CA -0.636 61.719 62.300 0.091 0.000 0.888 86 V CB 1.835 33.682 31.823 0.040 0.000 0.995 86 V HN 0.814 nan 8.190 nan 0.000 0.429 87 E N 2.763 123.007 120.200 0.075 0.000 2.304 87 E HA 0.403 4.752 4.350 -0.002 0.000 0.277 87 E C -0.421 176.237 176.600 0.097 0.000 0.898 87 E CA -0.728 55.716 56.400 0.073 0.000 0.764 87 E CB 1.187 30.931 29.700 0.073 0.000 1.216 87 E HN 0.742 nan 8.360 nan 0.000 0.419 88 N N 2.918 121.657 118.700 0.065 0.000 2.707 88 N HA -0.262 4.477 4.740 -0.002 0.000 0.253 88 N C 0.481 176.017 175.510 0.043 0.000 0.998 88 N CA 1.538 54.632 53.050 0.073 0.000 0.751 88 N CB -0.825 37.734 38.487 0.121 0.000 0.920 88 N HN 0.892 nan 8.380 nan 0.000 0.539 89 G N -2.430 106.301 108.800 -0.114 0.000 2.148 89 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.254 89 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.254 89 G C -0.184 174.277 174.900 -0.731 0.000 0.981 89 G CA 0.318 45.167 45.100 -0.419 0.000 0.670 89 G HN 0.423 nan 8.290 nan 0.000 0.528 90 F N -0.997 118.923 119.950 -0.051 0.000 2.591 90 F HA 0.606 5.132 4.527 -0.002 0.000 0.309 90 F C 0.431 176.208 175.800 -0.038 0.000 1.098 90 F CA -1.117 56.854 58.000 -0.048 0.000 0.937 90 F CB 1.691 40.675 39.000 -0.026 0.000 1.250 90 F HN 0.080 nan 8.300 nan 0.000 0.447 91 M N 4.063 123.751 119.600 0.146 0.000 2.327 91 M HA 0.028 4.507 4.480 -0.002 0.000 0.353 91 M C 0.855 177.211 176.300 0.092 0.000 1.539 91 M CA 0.646 55.990 55.300 0.075 0.000 1.039 91 M CB 0.566 33.188 32.600 0.037 0.000 1.967 91 M HN 0.843 nan 8.290 nan 0.000 0.459 92 K N 3.577 124.022 120.400 0.076 0.000 2.244 92 K HA 0.132 4.451 4.320 -0.002 0.000 0.200 92 K C -0.142 176.489 176.600 0.052 0.000 1.052 92 K CA 0.776 57.101 56.287 0.063 0.000 0.980 92 K CB 0.548 33.086 32.500 0.062 0.000 0.838 92 K HN 0.787 nan 8.250 nan 0.000 0.481 93 Q N -0.943 118.890 119.800 0.054 0.000 2.397 93 Q HA 0.531 4.870 4.340 -0.002 0.000 0.275 93 Q C -0.793 175.232 176.000 0.041 0.000 1.090 93 Q CA -0.686 55.149 55.803 0.053 0.000 0.809 93 Q CB 2.489 31.262 28.738 0.058 0.000 1.362 93 Q HN 0.356 nan 8.270 nan 0.000 0.431 94 G N 0.947 109.776 108.800 0.048 0.000 2.315 94 G HA2 0.008 3.967 3.960 -0.002 0.000 0.296 94 G HA3 0.008 3.967 3.960 -0.002 0.000 0.296 94 G C -1.673 173.261 174.900 0.057 0.000 1.289 94 G CA -0.675 44.432 45.100 0.011 0.000 0.996 94 G HN 0.851 nan 8.290 nan 0.000 0.487 95 H N -0.644 118.448 119.070 0.036 0.000 2.946 95 H HA 0.719 5.274 4.556 -0.002 0.000 0.365 95 H C -0.226 175.116 175.328 0.024 0.000 1.197 95 H CA -0.923 55.146 56.048 0.036 0.000 1.131 95 H CB 1.165 30.954 29.762 0.044 0.000 1.849 95 H HN 0.713 nan 8.280 nan 0.000 0.555 96 R N 0.253 120.844 120.500 0.151 0.000 2.594 96 R HA 0.426 4.765 4.340 -0.002 0.000 0.272 96 R C 0.436 176.820 176.300 0.140 0.000 1.074 96 R CA 0.828 56.973 56.100 0.074 0.000 1.105 96 R CB 0.537 30.881 30.300 0.072 0.000 1.008 96 R HN 1.004 nan 8.270 nan 0.000 0.472 97 G N 1.456 110.243 108.800 -0.021 0.000 2.384 97 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.204 97 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.204 97 G C -1.483 173.324 174.900 -0.154 0.000 1.237 97 G CA -0.872 44.187 45.100 -0.069 0.000 1.060 97 G HN 0.573 nan 8.290 nan 0.000 0.514 98 W N 0.295 121.668 121.300 0.122 0.000 2.238 98 W HA 0.597 5.256 4.660 -0.002 0.000 0.321 98 W C 1.447 178.024 176.519 0.097 0.000 1.293 98 W CA -0.470 56.927 57.345 0.086 0.000 1.204 98 W CB 0.677 30.193 29.460 0.093 0.000 1.167 98 W HN 0.394 nan 8.180 nan 0.000 0.553 99 L N 4.366 125.742 121.223 0.254 0.000 2.693 99 L HA 0.164 4.503 4.340 -0.002 0.000 0.235 99 L C 0.296 177.246 176.870 0.133 0.000 1.127 99 L CA -0.129 54.764 54.840 0.088 0.000 0.914 99 L CB -0.569 41.453 42.059 -0.061 0.000 1.193 99 L HN 0.302 nan 8.230 nan 0.000 0.502 100 V N -5.185 114.842 119.914 0.189 0.000 3.074 100 V HA 0.543 4.662 4.120 -0.002 0.000 0.314 100 V C -1.109 175.055 176.094 0.117 0.000 1.117 100 V CA -0.984 61.388 62.300 0.120 0.000 1.014 100 V CB 2.441 34.304 31.823 0.066 0.000 1.057 100 V HN -0.121 nan 8.190 nan 0.000 0.438 101 D N 1.050 121.489 120.400 0.065 0.000 2.313 101 D HA 0.445 5.084 4.640 -0.002 0.000 0.239 101 D C 0.503 176.794 176.300 -0.015 0.000 1.142 101 D CA -0.052 53.982 54.000 0.055 0.000 0.847 101 D CB 1.112 41.947 40.800 0.060 0.000 1.082 101 D HN 0.622 nan 8.370 nan 0.000 0.480 102 L N 2.353 123.550 121.223 -0.042 0.000 2.609 102 L HA 0.119 4.458 4.340 -0.002 0.000 0.230 102 L C 1.447 178.296 176.870 -0.035 0.000 1.087 102 L CA 0.207 54.978 54.840 -0.114 0.000 0.874 102 L CB 0.360 42.252 42.059 -0.278 0.000 1.114 102 L HN 0.358 nan 8.230 nan 0.000 0.488 103 T N -1.131 113.455 114.554 0.054 0.000 2.999 103 T HA 0.358 4.707 4.350 -0.002 0.000 0.247 103 T C 1.055 175.786 174.700 0.051 0.000 1.012 103 T CA 0.557 62.742 62.100 0.141 0.000 1.048 103 T CB 0.860 69.903 68.868 0.293 0.000 1.020 103 T HN 0.442 nan 8.240 nan 0.000 0.478 104 G N 2.070 110.909 108.800 0.064 0.000 2.539 104 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.256 104 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.256 104 G C 0.473 175.427 174.900 0.090 0.000 1.233 104 G CA 0.291 45.424 45.100 0.056 0.000 0.936 104 G HN 0.365 nan 8.290 nan 0.000 0.571 105 E N -0.387 119.844 120.200 0.051 0.000 2.347 105 E HA 0.002 4.351 4.350 -0.002 0.000 0.196 105 E C 1.063 177.620 176.600 -0.073 0.000 1.008 105 E CA 0.242 56.629 56.400 -0.023 0.000 0.852 105 E CB 0.066 29.769 29.700 0.005 0.000 0.783 105 E HN 0.223 nan 8.360 nan 0.000 0.505 106 L N 2.423 123.655 121.223 0.016 0.000 2.385 106 L HA 0.072 4.411 4.340 -0.002 0.000 0.285 106 L C -0.268 176.711 176.870 0.182 0.000 1.125 106 L CA -0.167 54.727 54.840 0.090 0.000 0.890 106 L CB 0.060 42.184 42.059 0.108 0.000 1.251 106 L HN -0.221 nan 8.230 nan 0.000 0.445 107 V N 1.264 121.242 119.914 0.107 0.000 3.046 107 V HA 0.956 5.075 4.120 -0.002 0.000 0.316 107 V C 0.814 176.961 176.094 0.089 0.000 1.104 107 V CA -0.368 62.009 62.300 0.129 0.000 1.006 107 V CB 1.197 33.092 31.823 0.120 0.000 1.058 107 V HN 0.826 nan 8.190 nan 0.000 0.440 108 G N 0.069 108.912 108.800 0.073 0.000 2.147 108 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.244 108 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.244 108 G C 0.184 175.076 174.900 -0.013 0.000 1.005 108 G CA 0.153 45.273 45.100 0.032 0.000 0.713 108 G HN 1.155 nan 8.290 nan 0.000 0.515 109 C N 0.212 119.482 119.300 -0.051 0.000 2.398 109 C HA 0.722 5.181 4.460 -0.002 0.000 0.364 109 C C 1.169 176.024 174.990 -0.225 0.000 1.219 109 C CA -0.137 58.790 59.018 -0.151 0.000 2.312 109 C CB 1.661 29.238 27.740 -0.271 0.000 2.428 109 C HN 0.476 nan 8.230 nan 0.000 0.564 110 S N 2.793 118.375 115.700 -0.196 0.000 2.468 110 S HA 0.265 4.734 4.470 -0.002 0.000 0.190 110 S C -2.558 171.958 174.600 -0.139 0.000 1.445 110 S CA -0.477 57.619 58.200 -0.172 0.000 1.084 110 S CB -0.094 63.019 63.200 -0.145 0.000 1.175 110 S HN 0.591 nan 8.310 nan 0.000 0.484 111 P HA 0.001 nan 4.420 nan 0.000 0.265 111 P C 0.140 177.382 177.300 -0.097 0.000 1.193 111 P CA -0.177 62.721 63.100 -0.337 0.000 0.765 111 P CB 0.469 31.672 31.700 -0.828 0.000 0.823 112 V N 5.392 125.261 119.914 -0.075 0.000 2.540 112 V HA -0.048 4.071 4.120 -0.002 0.000 0.297 112 V C 1.184 177.259 176.094 -0.032 0.000 1.024 112 V CA 0.648 62.867 62.300 -0.135 0.000 1.105 112 V CB 0.721 32.344 31.823 -0.334 0.000 0.938 112 V HN 0.415 nan 8.190 nan 0.000 0.482 113 V N 6.299 126.216 119.914 0.005 0.000 3.125 113 V HA 0.627 4.746 4.120 -0.002 0.000 0.249 113 V C 0.760 176.853 176.094 -0.003 0.000 1.113 113 V CA 1.246 63.552 62.300 0.010 0.000 1.106 113 V CB 0.264 32.088 31.823 0.003 0.000 0.768 113 V HN 1.344 nan 8.190 nan 0.000 0.468 114 A N -0.416 122.418 122.820 0.024 0.000 2.567 114 A HA 0.660 4.979 4.320 -0.002 0.000 0.291 114 A C -1.155 176.496 177.584 0.112 0.000 1.048 114 A CA -0.360 51.697 52.037 0.033 0.000 0.661 114 A CB 1.119 20.106 19.000 -0.020 0.000 1.288 114 A HN 0.252 nan 8.150 nan 0.000 0.424 115 E N -0.069 120.205 120.200 0.123 0.000 2.272 115 E HA 0.720 5.069 4.350 -0.002 0.000 0.269 115 E C -1.947 174.813 176.600 0.266 0.000 0.877 115 E CA -0.484 56.025 56.400 0.181 0.000 0.755 115 E CB 1.600 31.329 29.700 0.048 0.000 1.192 115 E HN 1.091 nan 8.360 nan 0.000 0.422 116 F N 3.032 123.077 119.950 0.158 0.000 2.622 116 F HA 0.478 5.004 4.527 -0.002 0.000 0.318 116 F C 0.371 176.256 175.800 0.141 0.000 1.135 116 F CA 0.317 58.374 58.000 0.095 0.000 1.015 116 F CB 1.886 40.882 39.000 -0.007 0.000 1.275 116 F HN 0.630 nan 8.300 nan 0.000 0.457 117 G N 2.858 111.239 108.800 -0.698 0.000 2.203 117 G HA2 0.130 4.088 3.960 -0.002 0.000 0.263 117 G HA3 0.130 4.088 3.960 -0.002 0.000 0.263 117 G C 1.131 175.799 174.900 -0.387 0.000 1.012 117 G CA 0.892 45.653 45.100 -0.565 0.000 0.749 117 G HN 2.459 nan 8.290 nan 0.000 0.512 118 G N -1.545 107.065 108.800 -0.316 0.000 2.147 118 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.244 118 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.244 118 G C -0.004 174.579 174.900 -0.528 0.000 1.005 118 G CA 0.802 45.678 45.100 -0.373 0.000 0.713 118 G HN 1.461 nan 8.290 nan 0.000 0.515 119 H N -0.502 118.494 119.070 -0.123 0.000 2.679 119 H HA 0.461 5.016 4.556 -0.002 0.000 0.360 119 H C 0.459 175.714 175.328 -0.122 0.000 1.105 119 H CA -0.720 55.180 56.048 -0.246 0.000 1.196 119 H CB 1.263 30.672 29.762 -0.588 0.000 1.636 119 H HN 0.294 nan 8.280 nan 0.000 0.531 120 R N 1.915 122.369 120.500 -0.078 0.000 2.410 120 R HA 0.336 4.675 4.340 -0.002 0.000 0.288 120 R C -0.744 175.479 176.300 -0.128 0.000 1.051 120 R CA -0.292 55.724 56.100 -0.140 0.000 1.021 120 R CB 0.839 30.817 30.300 -0.537 0.000 1.032 120 R HN 0.466 nan 8.270 nan 0.000 0.481 121 Y N 0.031 120.350 120.300 0.032 0.000 2.429 121 Y HA 0.457 5.006 4.550 -0.002 0.000 0.342 121 Y C 0.249 176.237 175.900 0.146 0.000 1.004 121 Y CA -0.958 57.226 58.100 0.139 0.000 1.075 121 Y CB 2.053 40.560 38.460 0.079 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.729 124.758 122.820 0.347 0.000 2.340 122 A HA 0.538 4.857 4.320 -0.002 0.000 0.268 122 A C 0.220 177.867 177.584 0.105 0.000 1.100 122 A CA -0.447 51.731 52.037 0.235 0.000 0.803 122 A CB 0.061 19.127 19.000 0.111 0.000 1.043 122 A HN 0.791 nan 8.150 nan 0.000 0.488 123 S N 1.136 116.853 115.700 0.028 0.000 2.626 123 S HA 0.735 5.204 4.470 -0.002 0.000 0.257 123 S C 0.790 175.376 174.600 -0.022 0.000 1.288 123 S CA 0.224 58.418 58.200 -0.010 0.000 0.980 123 S CB 0.548 63.717 63.200 -0.052 0.000 0.975 123 S HN 2.693 nan 8.310 nan 0.000 0.577 124 G N 0.006 108.802 108.800 -0.007 0.000 2.416 124 G HA2 0.043 4.002 3.960 -0.002 0.000 0.203 124 G HA3 0.043 4.002 3.960 -0.002 0.000 0.203 124 G C -0.710 174.194 174.900 0.006 0.000 1.227 124 G CA -0.153 44.947 45.100 -0.000 0.000 1.041 124 G HN 1.296 nan 8.290 nan 0.000 0.546 125 M N 0.687 120.288 119.600 0.001 0.000 2.180 125 M HA 0.696 5.175 4.480 -0.002 0.000 0.350 125 M C -0.452 175.845 176.300 -0.005 0.000 1.125 125 M CA -0.559 54.740 55.300 -0.001 0.000 1.031 125 M CB 1.709 34.309 32.600 0.001 0.000 1.623 125 M HN 0.724 nan 8.290 nan 0.000 0.451 126 V N 7.275 127.183 119.914 -0.010 0.000 2.347 126 V HA 0.461 4.580 4.120 -0.002 0.000 0.280 126 V C -0.128 175.955 176.094 -0.018 0.000 1.021 126 V CA -0.559 61.733 62.300 -0.014 0.000 0.847 126 V CB 1.091 32.900 31.823 -0.023 0.000 0.990 126 V HN 0.793 nan 8.190 nan 0.000 0.444 127 I N 5.220 125.786 120.570 -0.007 0.000 2.321 127 I HA 0.364 4.532 4.170 -0.002 0.000 0.291 127 I C -0.405 175.715 176.117 0.005 0.000 0.998 127 I CA -0.597 60.705 61.300 0.003 0.000 1.227 127 I CB 1.897 39.908 38.000 0.017 0.000 1.368 127 I HN 0.292 nan 8.210 nan 0.000 0.466 128 V N 6.053 125.963 119.914 -0.006 0.000 2.350 128 V HA 0.473 4.592 4.120 -0.002 0.000 0.276 128 V C 0.154 176.299 176.094 0.085 0.000 1.028 128 V CA -0.021 62.278 62.300 -0.001 0.000 0.860 128 V CB 1.236 32.984 31.823 -0.126 0.000 0.990 128 V HN 0.856 nan 8.190 nan 0.000 0.453 129 T N 2.629 117.288 114.554 0.175 0.000 2.626 129 T HA 0.862 5.211 4.350 -0.002 0.000 0.299 129 T C -0.346 174.482 174.700 0.213 0.000 1.181 129 T CA 0.363 62.565 62.100 0.169 0.000 1.053 129 T CB 1.697 70.622 68.868 0.095 0.000 1.566 129 T HN 1.596 nan 8.240 nan 0.000 0.486 130 G N 0.938 109.805 108.800 0.112 0.000 2.381 130 G HA2 0.216 4.175 3.960 -0.002 0.000 0.672 130 G HA3 0.216 4.175 3.960 -0.002 0.000 0.672 130 G C -1.595 173.314 174.900 0.015 0.000 1.324 130 G CA -0.602 44.523 45.100 0.042 0.000 0.975 130 G HN 0.724 nan 8.290 nan 0.000 0.593 131 K N -0.502 119.881 120.400 -0.028 0.000 2.288 131 K HA 0.831 5.150 4.320 -0.002 0.000 0.234 131 K C 0.713 177.269 176.600 -0.073 0.000 1.037 131 K CA 0.249 56.518 56.287 -0.031 0.000 0.914 131 K CB 1.619 34.105 32.500 -0.023 0.000 1.197 131 K HN 2.323 nan 8.250 nan 0.000 0.471 132 G N 0.557 109.322 108.800 -0.058 0.000 2.582 132 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.222 132 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.222 132 G C -0.131 174.731 174.900 -0.063 0.000 1.311 132 G CA -0.356 44.697 45.100 -0.077 0.000 0.915 132 G HN 0.560 nan 8.290 nan 0.000 0.528 133 N N 0.243 118.900 118.700 -0.072 0.000 2.446 133 N HA 0.154 4.893 4.740 -0.002 0.000 0.179 133 N C 1.118 176.633 175.510 0.007 0.000 1.054 133 N CA 1.095 54.128 53.050 -0.028 0.000 0.905 133 N CB 0.064 38.539 38.487 -0.020 0.000 0.973 133 N HN 0.574 nan 8.380 nan 0.000 0.448 134 S N -0.103 115.561 115.700 -0.060 0.000 2.531 134 S HA 0.418 4.887 4.470 -0.002 0.000 0.279 134 S C 0.682 175.459 174.600 0.295 0.000 1.305 134 S CA -0.764 57.473 58.200 0.063 0.000 1.058 134 S CB 1.249 64.250 63.200 -0.332 0.000 0.899 134 S HN 0.271 nan 8.310 nan 0.000 0.493 135 G N 1.856 110.917 108.800 0.435 0.000 2.353 135 G HA2 0.288 4.247 3.960 -0.002 0.000 0.284 135 G HA3 0.288 4.247 3.960 -0.002 0.000 0.284 135 G C 0.398 175.528 174.900 0.383 0.000 1.172 135 G CA -0.657 44.659 45.100 0.360 0.000 0.854 135 G HN 0.703 nan 8.290 nan 0.000 0.485 136 K N 1.299 121.866 120.400 0.279 0.000 2.044 136 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 136 K C 2.736 179.359 176.600 0.039 0.000 1.049 136 K CA 1.450 57.828 56.287 0.153 0.000 0.945 136 K CB -0.078 32.515 32.500 0.156 0.000 0.724 136 K HN 0.469 nan 8.250 nan 0.000 0.440 137 T N 1.777 116.392 114.554 0.102 0.000 2.652 137 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 137 T C -1.087 173.712 174.700 0.166 0.000 1.039 137 T CA 1.433 63.615 62.100 0.136 0.000 1.153 137 T CB -0.971 68.000 68.868 0.171 0.000 0.863 137 T HN 0.104 nan 8.240 nan 0.000 0.428 138 P HA -0.029 nan 4.420 nan 0.000 0.216 138 P C 1.558 178.838 177.300 -0.034 0.000 1.150 138 P CA 0.571 63.746 63.100 0.124 0.000 0.837 138 P CB -0.122 31.720 31.700 0.237 0.000 0.786 139 L N 0.156 121.287 121.223 -0.153 0.000 2.072 139 L HA -0.101 4.238 4.340 -0.002 0.000 0.205 139 L C 2.238 178.889 176.870 -0.365 0.000 1.079 139 L CA 1.551 56.155 54.840 -0.393 0.000 0.752 139 L CB -1.361 40.201 42.059 -0.829 0.000 0.906 139 L HN -0.109 nan 8.230 nan 0.000 0.436 140 V N -2.940 116.798 119.914 -0.295 0.000 2.407 140 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 140 V C 2.462 178.293 176.094 -0.437 0.000 1.055 140 V CA 1.986 64.082 62.300 -0.342 0.000 1.049 140 V CB -1.292 30.357 31.823 -0.289 0.000 0.662 140 V HN 0.544 nan 8.190 nan 0.000 0.455 141 H N 0.910 119.839 119.070 -0.235 0.000 2.389 141 H HA 0.112 4.667 4.556 -0.002 0.000 0.299 141 H C 2.541 177.633 175.328 -0.393 0.000 1.081 141 H CA 1.837 57.717 56.048 -0.280 0.000 1.345 141 H CB -0.253 29.481 29.762 -0.048 0.000 1.393 141 H HN 0.597 nan 8.280 nan 0.000 0.520 142 A N 1.141 123.836 122.820 -0.208 0.000 1.877 142 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 142 A C 2.689 180.023 177.584 -0.417 0.000 1.186 142 A CA 0.929 52.806 52.037 -0.265 0.000 0.620 142 A CB -0.875 17.984 19.000 -0.236 0.000 0.822 142 A HN 0.267 nan 8.150 nan 0.000 0.443 143 L N -0.737 120.212 121.223 -0.458 0.000 2.017 143 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 143 L C 2.849 179.358 176.870 -0.602 0.000 1.073 143 L CA 1.136 55.656 54.840 -0.533 0.000 0.745 143 L CB -0.800 40.989 42.059 -0.450 0.000 0.894 143 L HN 0.512 nan 8.230 nan 0.000 0.432 144 G N -0.735 107.646 108.800 -0.699 0.000 2.529 144 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.219 144 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.219 144 G C 1.489 175.869 174.900 -0.867 0.000 1.177 144 G CA 0.860 45.384 45.100 -0.960 0.000 0.773 144 G HN 0.328 nan 8.290 nan 0.000 0.573 145 E N 0.985 120.700 120.200 -0.809 0.000 2.051 145 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 145 E C 2.898 179.298 176.600 -0.333 0.000 0.991 145 E CA 1.264 57.476 56.400 -0.314 0.000 0.799 145 E CB -0.407 29.205 29.700 -0.147 0.000 0.748 145 E HN 0.291 nan 8.360 nan 0.000 0.449 146 A N 1.267 123.756 122.820 -0.551 0.000 1.877 146 A HA -0.119 4.199 4.320 -0.002 0.000 0.216 146 A C 2.445 179.638 177.584 -0.651 0.000 1.186 146 A CA 1.242 52.767 52.037 -0.854 0.000 0.620 146 A CB -0.660 17.313 19.000 -1.713 0.000 0.822 146 A HN 0.298 nan 8.150 nan 0.000 0.443 147 L N -0.842 120.037 121.223 -0.572 0.000 2.217 147 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 147 L C 2.775 179.507 176.870 -0.231 0.000 1.107 147 L CA 0.786 55.393 54.840 -0.388 0.000 0.783 147 L CB -0.880 40.940 42.059 -0.398 0.000 0.919 147 L HN 0.496 nan 8.230 nan 0.000 0.442 148 G N -0.300 108.378 108.800 -0.204 0.000 2.440 148 G HA2 0.016 3.975 3.960 -0.002 0.000 0.218 148 G HA3 0.016 3.975 3.960 -0.002 0.000 0.218 148 G C 1.285 176.145 174.900 -0.067 0.000 1.154 148 G CA 1.018 46.063 45.100 -0.092 0.000 0.767 148 G HN 0.539 nan 8.290 nan 0.000 0.552 149 G N 0.344 109.100 108.800 -0.074 0.000 2.675 149 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.312 149 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.312 149 G C 1.228 176.128 174.900 0.000 0.000 1.186 149 G CA 1.041 46.127 45.100 -0.024 0.000 0.965 149 G HN 0.562 nan 8.290 nan 0.000 0.548 150 K N 1.457 121.861 120.400 0.005 0.000 2.365 150 K HA 0.171 4.489 4.320 -0.002 0.000 0.197 150 K C 0.092 176.700 176.600 0.013 0.000 1.042 150 K CA 0.828 57.123 56.287 0.013 0.000 0.987 150 K CB 0.114 32.623 32.500 0.016 0.000 0.779 150 K HN 0.450 nan 8.250 nan 0.000 0.484 151 D N 1.252 121.656 120.400 0.007 0.000 2.181 151 D HA 0.147 4.785 4.640 -0.002 0.000 0.248 151 D C -0.330 175.983 176.300 0.023 0.000 1.020 151 D CA -0.314 53.694 54.000 0.014 0.000 0.891 151 D CB 1.368 42.168 40.800 0.001 0.000 1.187 151 D HN -0.119 nan 8.370 nan 0.000 0.443 152 K N 0.721 121.130 120.400 0.014 0.000 2.258 152 K HA 0.148 4.467 4.320 -0.002 0.000 0.264 152 K C -0.196 176.398 176.600 -0.009 0.000 1.007 152 K CA -0.281 55.990 56.287 -0.025 0.000 0.941 152 K CB 0.444 32.885 32.500 -0.098 0.000 0.966 152 K HN 0.422 nan 8.250 nan 0.000 0.480 153 Y N -1.179 119.051 120.300 -0.117 0.000 2.419 153 Y HA 0.630 5.178 4.550 -0.002 0.000 0.328 153 Y C -0.526 175.247 175.900 -0.210 0.000 1.162 153 Y CA -1.447 56.559 58.100 -0.156 0.000 1.174 153 Y CB 0.948 39.321 38.460 -0.144 0.000 1.228 153 Y HN 0.485 nan 8.280 nan 0.000 0.473 154 A N 1.850 124.560 122.820 -0.184 0.000 2.301 154 A HA 0.676 4.994 4.320 -0.002 0.000 0.312 154 A C -0.602 176.929 177.584 -0.087 0.000 1.182 154 A CA -0.651 51.205 52.037 -0.301 0.000 0.826 154 A CB 0.296 19.057 19.000 -0.397 0.000 1.134 154 A HN 0.811 nan 8.150 nan 0.000 0.501 155 T N 2.071 116.559 114.554 -0.110 0.000 2.786 155 T HA 0.476 4.825 4.350 -0.002 0.000 0.283 155 T C -0.484 174.200 174.700 -0.027 0.000 0.992 155 T CA -0.282 61.813 62.100 -0.007 0.000 0.954 155 T CB 1.067 69.972 68.868 0.062 0.000 0.934 155 T HN 0.399 nan 8.240 nan 0.000 0.440 156 V N 4.909 124.830 119.914 0.011 0.000 2.370 156 V HA 0.459 4.578 4.120 -0.002 0.000 0.279 156 V C 0.338 176.467 176.094 0.058 0.000 1.029 156 V CA -0.758 61.571 62.300 0.048 0.000 0.870 156 V CB 1.076 32.966 31.823 0.111 0.000 0.984 156 V HN 0.695 nan 8.190 nan 0.000 0.451 157 R N 4.001 124.482 120.500 -0.031 0.000 2.387 157 R HA 0.642 4.981 4.340 -0.002 0.000 0.314 157 R C -1.454 174.835 176.300 -0.019 0.000 0.958 157 R CA -0.477 55.489 56.100 -0.225 0.000 0.846 157 R CB 1.843 31.686 30.300 -0.761 0.000 1.147 157 R HN 0.606 nan 8.270 nan 0.000 0.447 158 F N 0.770 120.678 119.950 -0.070 0.000 2.605 158 F HA 0.363 4.889 4.527 -0.001 0.000 0.320 158 F C 0.266 176.107 175.800 0.069 0.000 1.159 158 F CA -0.358 57.589 58.000 -0.089 0.000 0.999 158 F CB 1.967 40.610 39.000 -0.595 0.000 1.258 158 F HN 0.720 nan 8.300 nan 0.000 0.464 159 G N 3.710 112.108 108.800 -0.669 0.000 2.298 159 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.287 159 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.287 159 G C -0.614 174.099 174.900 -0.312 0.000 1.075 159 G CA 0.191 44.862 45.100 -0.716 0.000 0.960 159 G HN 0.563 nan 8.290 nan 0.000 0.502 160 E N -0.395 119.653 120.200 -0.253 0.000 2.288 160 E HA 0.416 4.765 4.350 -0.002 0.000 0.268 160 E C -2.414 173.933 176.600 -0.422 0.000 0.885 160 E CA -2.003 54.152 56.400 -0.410 0.000 0.767 160 E CB 2.410 31.687 29.700 -0.704 0.000 1.220 160 E HN 0.084 nan 8.360 nan 0.000 0.427 161 P HA 0.264 nan 4.420 nan 0.000 0.220 161 P C -0.561 176.613 177.300 -0.211 0.000 1.806 161 P CA 0.152 63.131 63.100 -0.201 0.000 0.976 161 P CB -0.034 31.584 31.700 -0.137 0.000 1.952 162 L N -0.079 120.971 121.223 -0.289 0.000 2.359 162 L HA 0.426 4.765 4.340 -0.002 0.000 0.256 162 L C 0.628 177.491 176.870 -0.012 0.000 1.026 162 L CA -1.187 53.529 54.840 -0.208 0.000 0.828 162 L CB 2.117 43.947 42.059 -0.380 0.000 1.406 162 L HN -0.027 nan 8.230 nan 0.000 0.413 163 S N -0.181 115.550 115.700 0.053 0.000 2.549 163 S HA 0.360 4.829 4.470 -0.002 0.000 0.286 163 S C 1.040 175.753 174.600 0.189 0.000 1.314 163 S CA 0.277 58.533 58.200 0.094 0.000 1.062 163 S CB 0.906 64.138 63.200 0.055 0.000 0.865 163 S HN 1.184 nan 8.310 nan 0.000 0.498 164 G N 1.523 110.405 108.800 0.136 0.000 2.184 164 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.264 164 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.264 164 G C -0.117 174.849 174.900 0.110 0.000 0.975 164 G CA 0.297 45.457 45.100 0.100 0.000 0.642 164 G HN 0.841 nan 8.290 nan 0.000 0.536 165 Y N 1.225 121.525 120.300 -0.001 0.000 2.480 165 Y HA 0.336 4.885 4.550 -0.002 0.000 0.341 165 Y C 1.050 176.951 175.900 0.002 0.000 1.031 165 Y CA -0.210 57.888 58.100 -0.004 0.000 1.295 165 Y CB 0.514 38.947 38.460 -0.045 0.000 1.162 165 Y HN 0.307 nan 8.280 nan 0.000 0.523 166 N N 1.538 120.298 118.700 0.099 0.000 2.407 166 N HA -0.061 4.677 4.740 -0.002 0.000 0.250 166 N C 0.526 176.112 175.510 0.127 0.000 1.236 166 N CA 0.764 53.901 53.050 0.144 0.000 0.879 166 N CB 0.703 39.311 38.487 0.201 0.000 1.088 166 N HN 0.694 nan 8.380 nan 0.000 0.450 167 T N -1.530 113.087 114.554 0.105 0.000 3.111 167 T HA 0.146 4.495 4.350 -0.002 0.000 0.284 167 T C -0.163 174.692 174.700 0.259 0.000 0.983 167 T CA -0.566 61.523 62.100 -0.018 0.000 0.900 167 T CB -0.189 68.633 68.868 -0.077 0.000 1.132 167 T HN 0.452 nan 8.240 nan 0.000 0.531 168 D N 0.793 121.413 120.400 0.367 0.000 2.313 168 D HA 0.210 4.849 4.640 -0.002 0.000 0.239 168 D C 0.350 176.935 176.300 0.476 0.000 1.142 168 D CA -0.675 53.545 54.000 0.366 0.000 0.847 168 D CB 0.989 41.926 40.800 0.229 0.000 1.082 168 D HN 0.093 nan 8.370 nan 0.000 0.480 169 F N 5.026 125.178 119.950 0.337 0.000 2.161 169 F HA -0.232 4.294 4.527 -0.002 0.000 0.300 169 F C 1.615 177.498 175.800 0.138 0.000 1.089 169 F CA 1.389 59.499 58.000 0.184 0.000 1.282 169 F CB 0.122 39.230 39.000 0.180 0.000 1.010 169 F HN 0.356 nan 8.300 nan 0.000 0.485 170 N N 0.118 118.967 118.700 0.248 0.000 2.309 170 N HA -0.128 4.611 4.740 -0.002 0.000 0.182 170 N C 1.965 177.490 175.510 0.025 0.000 1.018 170 N CA 1.391 54.514 53.050 0.121 0.000 0.876 170 N CB -0.581 38.015 38.487 0.183 0.000 0.972 170 N HN 0.246 nan 8.380 nan 0.000 0.434 171 V N 0.691 120.649 119.914 0.073 0.000 2.453 171 V HA -0.153 3.966 4.120 -0.002 0.000 0.247 171 V C 1.927 178.024 176.094 0.005 0.000 1.048 171 V CA 0.959 63.295 62.300 0.060 0.000 1.049 171 V CB -0.630 31.259 31.823 0.110 0.000 0.672 171 V HN 0.161 nan 8.190 nan 0.000 0.457 172 F N 1.840 121.642 119.950 -0.247 0.000 2.126 172 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 172 F C 2.327 177.843 175.800 -0.473 0.000 1.096 172 F CA 2.104 59.831 58.000 -0.455 0.000 1.255 172 F CB -0.639 37.755 39.000 -1.011 0.000 0.997 172 F HN 0.112 nan 8.300 nan 0.000 0.479 173 V N -1.770 117.707 119.914 -0.728 0.000 2.407 173 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 173 V C 2.254 178.121 176.094 -0.378 0.000 1.055 173 V CA 2.252 64.162 62.300 -0.651 0.000 1.049 173 V CB -1.052 30.529 31.823 -0.403 0.000 0.662 173 V HN 0.359 nan 8.190 nan 0.000 0.455 174 D N 0.742 121.031 120.400 -0.184 0.000 2.106 174 D HA -0.235 4.404 4.640 -0.002 0.000 0.191 174 D C 1.900 178.059 176.300 -0.235 0.000 0.997 174 D CA 2.158 56.108 54.000 -0.084 0.000 0.834 174 D CB -0.175 40.639 40.800 0.022 0.000 0.956 174 D HN 0.522 nan 8.370 nan 0.000 0.448 175 D N 0.293 120.571 120.400 -0.203 0.000 2.104 175 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 175 D C 2.081 178.225 176.300 -0.261 0.000 0.994 175 D CA 0.461 54.356 54.000 -0.175 0.000 0.830 175 D CB -0.405 40.344 40.800 -0.084 0.000 0.959 175 D HN 0.269 nan 8.370 nan 0.000 0.452 176 I N 0.827 121.145 120.570 -0.419 0.000 2.252 176 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 176 I C 2.044 177.946 176.117 -0.358 0.000 1.102 176 I CA 1.043 62.097 61.300 -0.410 0.000 1.385 176 I CB -0.519 37.109 38.000 -0.620 0.000 1.064 176 I HN -0.063 nan 8.210 nan 0.000 0.414 177 A N 0.550 123.081 122.820 -0.482 0.000 1.883 177 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 177 A C 2.597 179.881 177.584 -0.500 0.000 1.186 177 A CA 2.019 53.686 52.037 -0.616 0.000 0.624 177 A CB -0.797 17.500 19.000 -1.172 0.000 0.822 177 A HN 0.494 nan 8.150 nan 0.000 0.444 178 R N -0.438 119.794 120.500 -0.446 0.000 2.081 178 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 178 R C 2.304 178.566 176.300 -0.064 0.000 1.131 178 R CA 1.498 57.460 56.100 -0.230 0.000 0.960 178 R CB -0.428 29.780 30.300 -0.153 0.000 0.856 178 R HN 0.449 nan 8.270 nan 0.000 0.436 179 A N 0.850 123.640 122.820 -0.050 0.000 1.883 179 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 179 A C 2.215 179.873 177.584 0.124 0.000 1.186 179 A CA 1.745 53.828 52.037 0.076 0.000 0.624 179 A CB -0.459 18.538 19.000 -0.004 0.000 0.822 179 A HN 0.374 nan 8.150 nan 0.000 0.444 180 M N -0.870 118.762 119.600 0.053 0.000 2.319 180 M HA 0.006 4.485 4.480 -0.002 0.000 0.265 180 M C 1.925 178.377 176.300 0.254 0.000 1.068 180 M CA 0.950 56.353 55.300 0.173 0.000 1.118 180 M CB -0.339 32.350 32.600 0.149 0.000 1.395 180 M HN 0.342 nan 8.290 nan 0.000 0.435 181 L N -0.516 120.788 121.223 0.134 0.000 2.217 181 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 181 L C 1.972 178.875 176.870 0.054 0.000 1.107 181 L CA 1.164 56.083 54.840 0.133 0.000 0.783 181 L CB -0.155 41.920 42.059 0.027 0.000 0.919 181 L HN 0.396 nan 8.230 nan 0.000 0.442 182 Q N -2.388 117.429 119.800 0.028 0.000 2.211 182 Q HA 0.218 4.557 4.340 -0.002 0.000 0.242 182 Q C -0.391 175.360 176.000 -0.416 0.000 0.825 182 Q CA 0.018 55.710 55.803 -0.185 0.000 0.951 182 Q CB 1.237 29.814 28.738 -0.269 0.000 1.130 182 Q HN 0.427 nan 8.270 nan 0.000 0.496 183 H N -0.890 118.331 119.070 0.251 0.000 2.930 183 H HA 0.265 4.820 4.556 -0.001 0.000 0.371 183 H C -0.063 175.209 175.328 -0.093 0.000 1.169 183 H CA -0.452 55.666 56.048 0.115 0.000 1.157 183 H CB 1.936 31.704 29.762 0.009 0.000 1.789 183 H HN -0.054 nan 8.280 nan 0.000 0.547 184 R N 1.221 121.362 120.500 -0.597 0.000 2.119 184 R HA 0.101 4.439 4.340 -0.002 0.000 0.222 184 R C -0.319 175.791 176.300 -0.317 0.000 1.088 184 R CA 0.676 56.192 56.100 -0.973 0.000 0.984 184 R CB 0.462 29.973 30.300 -1.314 0.000 0.884 184 R HN 0.234 nan 8.270 nan 0.000 0.447 185 V N 2.164 121.978 119.914 -0.167 0.000 2.444 185 V HA 0.409 4.528 4.120 -0.002 0.000 0.294 185 V C -0.594 175.490 176.094 -0.016 0.000 1.022 185 V CA -0.661 61.583 62.300 -0.094 0.000 0.850 185 V CB 1.727 33.489 31.823 -0.103 0.000 0.992 185 V HN 0.093 nan 8.190 nan 0.000 0.426 186 I N 4.582 125.137 120.570 -0.025 0.000 2.582 186 I HA 0.586 4.755 4.170 -0.002 0.000 0.292 186 I C -0.784 175.313 176.117 -0.032 0.000 1.066 186 I CA -0.929 60.370 61.300 -0.002 0.000 1.053 186 I CB 2.507 40.509 38.000 0.004 0.000 1.241 186 I HN 0.260 nan 8.210 nan 0.000 0.421 187 V N 6.537 126.445 119.914 -0.011 0.000 2.495 187 V HA 0.496 4.615 4.120 -0.002 0.000 0.298 187 V C -0.180 175.901 176.094 -0.022 0.000 1.031 187 V CA -0.489 61.763 62.300 -0.080 0.000 0.871 187 V CB 2.127 33.834 31.823 -0.192 0.000 0.988 187 V HN 0.456 nan 8.190 nan 0.000 0.432 188 I N 3.934 124.504 120.570 -0.001 0.000 2.362 188 I HA 0.445 4.614 4.170 -0.002 0.000 0.289 188 I C -0.908 175.252 176.117 0.072 0.000 0.994 188 I CA -0.239 61.112 61.300 0.085 0.000 1.158 188 I CB 1.717 39.813 38.000 0.160 0.000 1.315 188 I HN 0.504 nan 8.210 nan 0.000 0.451 189 D N 5.295 125.762 120.400 0.112 0.000 2.469 189 D HA 0.434 5.072 4.640 -0.002 0.000 0.251 189 D C -0.787 175.654 176.300 0.237 0.000 1.173 189 D CA -0.004 54.092 54.000 0.160 0.000 0.882 189 D CB 1.485 42.411 40.800 0.210 0.000 1.129 189 D HN 0.567 nan 8.370 nan 0.000 0.549 190 S N 2.256 118.066 115.700 0.183 0.000 2.732 190 S HA 0.389 4.858 4.470 -0.002 0.000 0.293 190 S C 0.290 174.964 174.600 0.123 0.000 1.159 190 S CA -0.695 57.579 58.200 0.124 0.000 0.847 190 S CB 1.068 64.321 63.200 0.089 0.000 1.169 190 S HN 0.123 nan 8.310 nan 0.000 0.501 191 L N 1.653 122.944 121.223 0.113 0.000 2.599 191 L HA 0.237 4.576 4.340 -0.002 0.000 0.230 191 L C 2.533 179.479 176.870 0.126 0.000 1.141 191 L CA 0.978 55.898 54.840 0.132 0.000 0.877 191 L CB -1.134 40.996 42.059 0.119 0.000 1.009 191 L HN 0.917 nan 8.230 nan 0.000 0.447 192 K N 0.118 120.569 120.400 0.085 0.000 2.044 192 K HA -0.232 4.087 4.320 -0.002 0.000 0.210 192 K C 1.228 177.869 176.600 0.068 0.000 1.049 192 K CA 1.954 58.275 56.287 0.056 0.000 0.927 192 K CB -0.122 32.387 32.500 0.015 0.000 0.713 192 K HN 0.274 nan 8.250 nan 0.000 0.443 193 N N 0.554 119.297 118.700 0.072 0.000 2.494 193 N HA -0.030 4.709 4.740 -0.002 0.000 0.182 193 N C 1.690 177.372 175.510 0.287 0.000 1.076 193 N CA 0.633 53.750 53.050 0.112 0.000 0.908 193 N CB 0.121 38.566 38.487 -0.070 0.000 0.967 193 N HN 0.063 nan 8.380 nan 0.000 0.449 194 V N 0.988 121.101 119.914 0.332 0.000 2.346 194 V HA -0.021 4.098 4.120 -0.002 0.000 0.244 194 V C 1.524 177.730 176.094 0.186 0.000 1.037 194 V CA 0.710 63.200 62.300 0.317 0.000 1.029 194 V CB -0.055 31.970 31.823 0.336 0.000 0.663 194 V HN 0.140 nan 8.190 nan 0.000 0.454 208 S N 2.094 117.752 115.700 -0.071 0.000 2.634 208 S HA 0.365 4.834 4.470 -0.002 0.000 0.261 208 S C 0.823 175.390 174.600 -0.055 0.000 1.271 208 S CA -0.387 57.747 58.200 -0.110 0.000 0.985 208 S CB 1.306 64.360 63.200 -0.243 0.000 0.968 208 S HN 0.332 nan 8.310 nan 0.000 0.568 209 R N 0.338 120.809 120.500 -0.049 0.000 2.073 209 R HA -0.024 4.314 4.340 -0.002 0.000 0.234 209 R C 2.586 178.926 176.300 0.067 0.000 1.134 209 R CA 1.360 57.472 56.100 0.020 0.000 0.952 209 R CB -1.240 29.060 30.300 0.001 0.000 0.850 209 R HN 0.867 nan 8.270 nan 0.000 0.433 210 G N 0.677 109.458 108.800 -0.032 0.000 2.440 210 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 210 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 210 G C 1.529 176.441 174.900 0.019 0.000 1.154 210 G CA 0.898 46.013 45.100 0.025 0.000 0.767 210 G HN 0.425 nan 8.290 nan 0.000 0.552 211 A N 0.258 122.891 122.820 -0.312 0.000 1.898 211 A HA 0.102 4.421 4.320 -0.002 0.000 0.216 211 A C 2.187 179.846 177.584 0.126 0.000 1.181 211 A CA 1.525 53.517 52.037 -0.074 0.000 0.620 211 A CB -0.546 18.360 19.000 -0.156 0.000 0.819 211 A HN 0.393 nan 8.150 nan 0.000 0.442 212 F N 1.139 121.085 119.950 -0.008 0.000 2.134 212 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 212 F C 1.804 177.633 175.800 0.049 0.000 1.097 212 F CA 2.062 60.076 58.000 0.024 0.000 1.264 212 F CB -0.166 38.836 39.000 0.004 0.000 1.001 212 F HN 0.227 nan 8.300 nan 0.000 0.479 213 D N 0.447 120.972 120.400 0.208 0.000 2.104 213 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 213 D C 2.205 178.525 176.300 0.033 0.000 0.994 213 D CA 1.495 55.568 54.000 0.121 0.000 0.830 213 D CB -0.686 40.210 40.800 0.161 0.000 0.959 213 D HN 0.314 nan 8.370 nan 0.000 0.452 214 L N 0.464 121.748 121.223 0.101 0.000 2.012 214 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 214 L C 2.222 179.096 176.870 0.006 0.000 1.073 214 L CA 1.402 56.288 54.840 0.077 0.000 0.748 214 L CB -0.471 41.710 42.059 0.204 0.000 0.891 214 L HN 0.048 nan 8.230 nan 0.000 0.431 215 L N -0.811 120.400 121.223 -0.021 0.000 2.079 215 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 215 L C 2.624 179.413 176.870 -0.136 0.000 1.081 215 L CA 1.578 56.373 54.840 -0.074 0.000 0.752 215 L CB -0.859 41.133 42.059 -0.112 0.000 0.896 215 L HN 0.529 nan 8.230 nan 0.000 0.433 216 S N -1.733 113.831 115.700 -0.226 0.000 2.461 216 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 216 S C 1.338 175.891 174.600 -0.078 0.000 1.005 216 S CA 0.849 58.931 58.200 -0.197 0.000 0.942 216 S CB -0.109 62.913 63.200 -0.296 0.000 0.776 216 S HN 0.366 nan 8.310 nan 0.000 0.514 217 D N 1.039 121.409 120.400 -0.051 0.000 2.338 217 D HA 0.253 4.892 4.640 -0.002 0.000 0.208 217 D C 1.715 178.006 176.300 -0.015 0.000 0.997 217 D CA 0.206 54.195 54.000 -0.019 0.000 0.880 217 D CB -0.205 40.584 40.800 -0.018 0.000 0.980 217 D HN 0.436 nan 8.370 nan 0.000 0.509 218 I N 1.055 121.610 120.570 -0.025 0.000 2.252 218 I HA -0.112 4.057 4.170 -0.002 0.000 0.245 218 I C 2.102 178.225 176.117 0.011 0.000 1.102 218 I CA 1.349 62.634 61.300 -0.024 0.000 1.385 218 I CB -0.024 37.956 38.000 -0.033 0.000 1.064 218 I HN -0.024 nan 8.210 nan 0.000 0.414 219 G N 0.144 108.950 108.800 0.010 0.000 2.418 219 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 219 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 219 G C 1.730 176.655 174.900 0.042 0.000 1.158 219 G CA 0.732 45.843 45.100 0.019 0.000 0.771 219 G HN 0.556 nan 8.290 nan 0.000 0.545 220 A N 0.540 123.391 122.820 0.053 0.000 1.873 220 A HA 0.054 4.372 4.320 -0.002 0.000 0.215 220 A C 2.467 180.158 177.584 0.179 0.000 1.186 220 A CA 1.800 53.892 52.037 0.093 0.000 0.616 220 A CB -0.379 18.673 19.000 0.088 0.000 0.823 220 A HN 0.371 nan 8.150 nan 0.000 0.442 221 M N -0.421 119.285 119.600 0.176 0.000 2.073 221 M HA -0.219 4.260 4.480 -0.002 0.000 0.258 221 M C 2.544 179.123 176.300 0.466 0.000 1.070 221 M CA 1.769 57.262 55.300 0.322 0.000 1.103 221 M CB -0.438 32.177 32.600 0.024 0.000 1.321 221 M HN 0.492 nan 8.290 nan 0.000 0.405 222 A N 0.085 123.047 122.820 0.237 0.000 1.877 222 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 222 A C 2.344 180.012 177.584 0.139 0.000 1.186 222 A CA 1.969 54.123 52.037 0.194 0.000 0.620 222 A CB -1.103 17.955 19.000 0.097 0.000 0.822 222 A HN 0.518 nan 8.150 nan 0.000 0.443 223 A N -0.572 122.290 122.820 0.069 0.000 1.933 223 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 223 A C 2.409 179.947 177.584 -0.076 0.000 1.175 223 A CA 2.050 54.056 52.037 -0.053 0.000 0.628 223 A CB -0.808 18.151 19.000 -0.069 0.000 0.814 223 A HN 0.459 nan 8.150 nan 0.000 0.444 224 S N -0.744 115.021 115.700 0.108 0.000 2.382 224 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 224 S C 2.068 176.769 174.600 0.169 0.000 1.027 224 S CA 1.588 59.893 58.200 0.175 0.000 0.991 224 S CB -0.252 63.085 63.200 0.228 0.000 0.823 224 S HN 0.643 nan 8.310 nan 0.000 0.469 225 R N 1.076 121.635 120.500 0.099 0.000 2.119 225 R HA 0.098 4.437 4.340 -0.002 0.000 0.222 225 R C 1.317 177.796 176.300 0.298 0.000 1.088 225 R CA 1.324 57.452 56.100 0.047 0.000 0.984 225 R CB -0.577 29.824 30.300 0.170 0.000 0.884 225 R HN 0.398 nan 8.270 nan 0.000 0.447 226 G N -0.675 108.243 108.800 0.196 0.000 2.130 226 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 226 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 226 G C 0.189 175.252 174.900 0.270 0.000 0.999 226 G CA 0.173 45.376 45.100 0.172 0.000 0.686 226 G HN 0.608 nan 8.290 nan 0.000 0.515 227 C N -1.079 118.369 119.300 0.246 0.000 2.401 227 C HA 0.914 5.373 4.460 -0.002 0.000 0.356 227 C C 0.687 175.710 174.990 0.056 0.000 1.192 227 C CA -1.019 58.085 59.018 0.143 0.000 2.028 227 C CB 1.846 29.721 27.740 0.226 0.000 2.344 227 C HN 1.007 nan 8.230 nan 0.000 0.525 228 V N 2.273 122.185 119.914 -0.003 0.000 2.495 228 V HA 0.656 4.774 4.120 -0.002 0.000 0.298 228 V C -0.574 175.507 176.094 -0.021 0.000 1.031 228 V CA -0.222 62.069 62.300 -0.014 0.000 0.871 228 V CB 1.767 33.568 31.823 -0.037 0.000 0.988 228 V HN 0.904 nan 8.190 nan 0.000 0.432 229 V N 8.395 128.302 119.914 -0.011 0.000 2.347 229 V HA 0.486 4.604 4.120 -0.002 0.000 0.280 229 V C -0.033 176.040 176.094 -0.036 0.000 1.021 229 V CA -0.351 61.938 62.300 -0.018 0.000 0.847 229 V CB 1.317 33.138 31.823 -0.002 0.000 0.990 229 V HN 0.712 nan 8.190 nan 0.000 0.444 230 I N 4.705 125.235 120.570 -0.067 0.000 2.307 230 I HA 0.700 4.869 4.170 -0.002 0.000 0.289 230 I C 0.389 176.460 176.117 -0.076 0.000 1.021 230 I CA -0.159 61.083 61.300 -0.097 0.000 1.224 230 I CB 1.327 39.221 38.000 -0.177 0.000 1.376 230 I HN 0.645 nan 8.210 nan 0.000 0.470 231 A N 4.737 127.532 122.820 -0.042 0.000 2.343 231 A HA 0.707 5.026 4.320 -0.002 0.000 0.316 231 A C -0.024 177.558 177.584 -0.003 0.000 1.104 231 A CA -0.588 51.448 52.037 -0.001 0.000 0.768 231 A CB 1.251 20.277 19.000 0.043 0.000 1.213 231 A HN 0.691 nan 8.150 nan 0.000 0.456 232 S N 1.518 117.223 115.700 0.008 0.000 2.565 232 S HA 0.643 5.112 4.470 -0.002 0.000 0.274 232 S C -0.557 174.074 174.600 0.052 0.000 1.309 232 S CA -0.400 57.814 58.200 0.024 0.000 1.043 232 S CB 1.118 64.337 63.200 0.032 0.000 0.939 232 S HN 1.283 nan 8.310 nan 0.000 0.504 233 L N 3.026 124.284 121.223 0.059 0.000 2.457 233 L HA 0.482 4.821 4.340 -0.002 0.000 0.266 233 L C -0.842 176.067 176.870 0.065 0.000 0.979 233 L CA -0.525 54.352 54.840 0.062 0.000 0.857 233 L CB 1.412 43.506 42.059 0.058 0.000 1.213 233 L HN 0.903 nan 8.230 nan 0.000 0.418 234 N N 6.648 125.383 118.700 0.058 0.000 2.431 234 N HA 0.273 5.012 4.740 -0.002 0.000 0.265 234 N C -1.856 173.680 175.510 0.043 0.000 1.184 234 N CA -1.322 51.758 53.050 0.051 0.000 0.943 234 N CB 1.314 39.824 38.487 0.039 0.000 1.080 234 N HN 0.458 nan 8.380 nan 0.000 0.477 235 P HA 0.038 nan 4.420 nan 0.000 0.249 235 P C 0.723 178.038 177.300 0.025 0.000 1.229 235 P CA 0.518 63.638 63.100 0.034 0.000 0.788 235 P CB -0.046 31.673 31.700 0.032 0.000 1.072 236 T N -3.800 110.767 114.554 0.023 0.000 3.113 236 T HA -0.016 4.333 4.350 -0.002 0.000 0.263 236 T C 1.661 176.369 174.700 0.013 0.000 1.143 236 T CA 0.603 62.712 62.100 0.015 0.000 1.090 236 T CB -1.156 67.719 68.868 0.013 0.000 0.922 236 T HN -0.060 nan 8.240 nan 0.000 0.521 237 S N 2.056 117.765 115.700 0.016 0.000 2.488 237 S HA -0.076 4.393 4.470 -0.002 0.000 0.246 237 S C 0.647 175.254 174.600 0.012 0.000 0.992 237 S CA 0.406 58.614 58.200 0.013 0.000 0.963 237 S CB -0.765 62.445 63.200 0.018 0.000 0.754 237 S HN 0.658 nan 8.310 nan 0.000 0.519 238 N N 2.627 121.334 118.700 0.012 0.000 2.669 238 N HA -0.136 4.602 4.740 -0.002 0.000 0.266 238 N C -1.165 174.351 175.510 0.010 0.000 1.024 238 N CA 1.312 54.368 53.050 0.010 0.000 0.766 238 N CB -1.151 37.340 38.487 0.007 0.000 0.898 238 N HN 0.753 nan 8.380 nan 0.000 0.548 239 D N -2.372 118.036 120.400 0.012 0.000 2.655 239 D HA 0.235 4.874 4.640 -0.002 0.000 0.229 239 D C 0.082 176.391 176.300 0.015 0.000 1.229 239 D CA -0.610 53.397 54.000 0.012 0.000 0.807 239 D CB 0.722 41.529 40.800 0.011 0.000 1.514 239 D HN -0.237 nan 8.370 nan 0.000 0.444 240 D N 0.623 121.031 120.400 0.013 0.000 2.158 240 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 240 D C 1.535 177.846 176.300 0.020 0.000 0.995 240 D CA 1.385 55.394 54.000 0.015 0.000 0.846 240 D CB 0.261 41.069 40.800 0.012 0.000 0.941 240 D HN 0.417 nan 8.370 nan 0.000 0.456 241 K N -0.144 120.268 120.400 0.020 0.000 2.007 241 K HA 0.035 4.353 4.320 -0.002 0.000 0.206 241 K C 2.266 178.887 176.600 0.034 0.000 1.047 241 K CA 0.644 56.947 56.287 0.026 0.000 0.937 241 K CB 0.089 32.603 32.500 0.023 0.000 0.718 241 K HN 0.120 nan 8.250 nan 0.000 0.438 242 I N -0.041 120.547 120.570 0.031 0.000 2.585 242 I HA -0.152 4.017 4.170 -0.002 0.000 0.254 242 I C 2.177 178.314 176.117 0.034 0.000 1.129 242 I CA 0.315 61.637 61.300 0.036 0.000 1.455 242 I CB 0.130 38.149 38.000 0.033 0.000 1.111 242 I HN -0.024 nan 8.210 nan 0.000 0.433 243 V N 1.337 121.267 119.914 0.027 0.000 2.594 243 V HA -0.240 3.879 4.120 -0.002 0.000 0.253 243 V C 2.057 178.167 176.094 0.026 0.000 1.069 243 V CA 2.082 64.396 62.300 0.025 0.000 1.082 243 V CB -0.328 31.506 31.823 0.019 0.000 0.680 243 V HN 0.436 nan 8.190 nan 0.000 0.469 244 E N -0.858 119.359 120.200 0.028 0.000 2.307 244 E HA -0.017 4.331 4.350 -0.002 0.000 0.195 244 E C 1.878 178.500 176.600 0.037 0.000 0.975 244 E CA 0.498 56.916 56.400 0.030 0.000 0.878 244 E CB 0.038 29.754 29.700 0.028 0.000 0.845 244 E HN 0.479 nan 8.360 nan 0.000 0.488 245 L N 1.103 122.353 121.223 0.045 0.000 2.191 245 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 245 L C 1.994 178.891 176.870 0.045 0.000 1.103 245 L CA 1.135 56.008 54.840 0.056 0.000 0.769 245 L CB -0.019 42.082 42.059 0.071 0.000 0.908 245 L HN -0.076 nan 8.230 nan 0.000 0.438 246 V N -0.646 119.292 119.914 0.040 0.000 2.323 246 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 246 V C 2.506 178.618 176.094 0.030 0.000 1.041 246 V CA 1.730 64.052 62.300 0.037 0.000 1.025 246 V CB -0.523 31.322 31.823 0.037 0.000 0.656 246 V HN 0.401 nan 8.190 nan 0.000 0.451 247 K N -0.167 120.249 120.400 0.027 0.000 2.147 247 K HA -0.231 4.088 4.320 -0.002 0.000 0.205 247 K C 2.161 178.772 176.600 0.019 0.000 1.049 247 K CA 1.578 57.878 56.287 0.022 0.000 0.936 247 K CB -0.125 32.386 32.500 0.019 0.000 0.722 247 K HN 0.598 nan 8.250 nan 0.000 0.446 248 E N 1.054 121.268 120.200 0.023 0.000 2.012 248 E HA -0.237 4.112 4.350 -0.002 0.000 0.197 248 E C 2.009 178.614 176.600 0.009 0.000 1.007 248 E CA 1.314 57.726 56.400 0.020 0.000 0.816 248 E CB -0.145 29.573 29.700 0.031 0.000 0.762 248 E HN 0.246 nan 8.360 nan 0.000 0.451 249 A N 0.619 123.444 122.820 0.008 0.000 1.927 249 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 249 A C 2.385 179.970 177.584 0.003 0.000 1.185 249 A CA 2.454 54.491 52.037 -0.001 0.000 0.639 249 A CB -0.744 18.264 19.000 0.012 0.000 0.820 249 A HN 0.376 nan 8.150 nan 0.000 0.451 250 S N -1.545 114.161 115.700 0.011 0.000 2.436 250 S HA -0.021 4.448 4.470 -0.002 0.000 0.228 250 S C 1.973 176.576 174.600 0.004 0.000 1.014 250 S CA 0.934 59.141 58.200 0.011 0.000 0.950 250 S CB -0.144 63.068 63.200 0.019 0.000 0.784 250 S HN 0.656 nan 8.310 nan 0.000 0.504 251 R N 0.863 121.365 120.500 0.004 0.000 2.066 251 R HA 0.164 4.503 4.340 -0.002 0.000 0.224 251 R C 2.011 178.309 176.300 -0.004 0.000 1.122 251 R CA 1.131 57.232 56.100 0.001 0.000 0.974 251 R CB -0.182 30.122 30.300 0.006 0.000 0.871 251 R HN 0.368 nan 8.270 nan 0.000 0.435 252 A N -0.195 122.623 122.820 -0.004 0.000 2.070 252 A HA 0.135 4.454 4.320 -0.002 0.000 0.202 252 A C 1.086 178.662 177.584 -0.014 0.000 1.277 252 A CA 0.052 52.086 52.037 -0.006 0.000 0.872 252 A CB 0.261 19.261 19.000 -0.001 0.000 0.933 252 A HN 0.255 nan 8.150 nan 0.000 0.475 253 N N 0.667 119.355 118.700 -0.019 0.000 2.280 253 N HA 0.058 4.796 4.740 -0.002 0.000 0.192 253 N C 0.138 175.637 175.510 -0.017 0.000 1.109 253 N CA 0.767 53.800 53.050 -0.027 0.000 0.855 253 N CB 0.440 38.900 38.487 -0.044 0.000 0.974 253 N HN 0.472 nan 8.380 nan 0.000 0.482 254 S N -1.482 114.210 115.700 -0.014 0.000 2.472 254 S HA 0.379 4.848 4.470 -0.002 0.000 0.303 254 S C 1.010 175.597 174.600 -0.021 0.000 1.099 254 S CA -0.596 57.596 58.200 -0.013 0.000 1.077 254 S CB 1.943 65.139 63.200 -0.007 0.000 1.031 254 S HN 0.004 nan 8.310 nan 0.000 0.487 255 T N 2.670 117.210 114.554 -0.023 0.000 2.812 255 T HA 0.120 4.469 4.350 -0.002 0.000 0.264 255 T C 0.510 175.181 174.700 -0.047 0.000 1.042 255 T CA 0.858 62.935 62.100 -0.039 0.000 1.140 255 T CB -0.206 68.641 68.868 -0.036 0.000 0.870 255 T HN 0.665 nan 8.240 nan 0.000 0.445 256 S N 0.210 115.893 115.700 -0.028 0.000 2.599 256 S HA 0.731 5.200 4.470 -0.002 0.000 0.287 256 S C -1.512 173.079 174.600 -0.016 0.000 1.105 256 S CA -0.826 57.357 58.200 -0.027 0.000 0.899 256 S CB 2.394 65.594 63.200 -0.000 0.000 1.100 256 S HN 0.179 nan 8.310 nan 0.000 0.482 257 L N 2.108 123.319 121.223 -0.019 0.000 2.385 257 L HA 0.730 5.069 4.340 -0.002 0.000 0.273 257 L C -1.555 175.317 176.870 0.004 0.000 0.990 257 L CA -0.467 54.371 54.840 -0.003 0.000 0.821 257 L CB 1.754 43.811 42.059 -0.003 0.000 1.279 257 L HN 0.510 nan 8.230 nan 0.000 0.412 258 V N 6.407 126.339 119.914 0.031 0.000 2.407 258 V HA 0.528 4.647 4.120 -0.002 0.000 0.291 258 V C -0.374 175.854 176.094 0.225 0.000 1.018 258 V CA -0.478 61.867 62.300 0.074 0.000 0.842 258 V CB 1.490 33.303 31.823 -0.017 0.000 0.996 258 V HN 0.688 nan 8.190 nan 0.000 0.426 259 I N 4.441 125.175 120.570 0.272 0.000 2.498 259 I HA 0.571 4.740 4.170 -0.002 0.000 0.290 259 I C 0.680 176.897 176.117 0.166 0.000 1.032 259 I CA -0.131 61.317 61.300 0.247 0.000 1.073 259 I CB 2.197 40.248 38.000 0.085 0.000 1.251 259 I HN 0.774 nan 8.210 nan 0.000 0.426 260 S N 4.268 119.861 115.700 -0.178 0.000 2.573 260 S HA 0.367 4.836 4.470 -0.002 0.000 0.277 260 S C 0.225 174.582 174.600 -0.406 0.000 1.346 260 S CA -0.041 57.643 58.200 -0.859 0.000 1.034 260 S CB 0.953 63.472 63.200 -1.134 0.000 0.879 260 S HN 0.761 nan 8.310 nan 0.000 0.528 261 T N -1.466 112.841 114.554 -0.412 0.000 2.804 261 T HA 0.437 4.786 4.350 -0.002 0.000 0.272 261 T C 0.380 174.963 174.700 -0.195 0.000 0.986 261 T CA -0.645 61.323 62.100 -0.220 0.000 0.999 261 T CB 0.377 69.151 68.868 -0.156 0.000 1.307 261 T HN 0.390 nan 8.240 nan 0.000 0.586 262 D N 0.079 120.406 120.400 -0.122 0.000 2.158 262 D HA -0.036 4.603 4.640 -0.002 0.000 0.197 262 D C 0.699 176.943 176.300 -0.094 0.000 0.995 262 D CA 1.047 54.992 54.000 -0.092 0.000 0.846 262 D CB -0.355 40.409 40.800 -0.060 0.000 0.941 262 D HN 0.331 nan 8.370 nan 0.000 0.456 263 V N 2.398 122.251 119.914 -0.101 0.000 2.407 263 V HA 0.050 4.169 4.120 -0.002 0.000 0.278 263 V C -0.143 175.890 176.094 -0.102 0.000 1.037 263 V CA -0.847 61.408 62.300 -0.075 0.000 0.900 263 V CB 1.527 33.323 31.823 -0.045 0.000 0.983 263 V HN -0.025 nan 8.190 nan 0.000 0.459 264 D N 4.142 124.504 120.400 -0.063 0.000 2.586 264 D HA 0.221 4.860 4.640 -0.002 0.000 0.234 264 D C 1.281 177.572 176.300 -0.016 0.000 1.132 264 D CA 1.816 55.791 54.000 -0.040 0.000 0.860 264 D CB 0.824 41.632 40.800 0.012 0.000 1.159 264 D HN 0.999 nan 8.370 nan 0.000 0.490 265 G N 2.481 111.271 108.800 -0.016 0.000 2.205 265 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.261 265 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.261 265 G C 0.375 175.312 174.900 0.061 0.000 0.980 265 G CA 0.463 45.605 45.100 0.071 0.000 0.632 265 G HN 0.599 nan 8.290 nan 0.000 0.533 266 E N -0.513 119.620 120.200 -0.111 0.000 2.204 266 E HA 0.584 4.933 4.350 -0.002 0.000 0.276 266 E C -0.757 175.685 176.600 -0.264 0.000 0.974 266 E CA -1.095 55.270 56.400 -0.058 0.000 0.815 266 E CB 0.765 30.435 29.700 -0.050 0.000 1.119 266 E HN 0.275 nan 8.360 nan 0.000 0.393 267 W N 1.624 122.906 121.300 -0.031 0.000 3.032 267 W HA 0.333 4.992 4.660 -0.002 0.000 0.335 267 W C -0.590 175.888 176.519 -0.069 0.000 1.154 267 W CA -0.612 56.707 57.345 -0.044 0.000 1.204 267 W CB 1.589 31.021 29.460 -0.047 0.000 1.416 267 W HN 0.361 nan 8.180 nan 0.000 0.521 268 Q N 1.476 121.356 119.800 0.135 0.000 2.290 268 Q HA 0.566 4.904 4.340 -0.002 0.000 0.259 268 Q C -0.884 175.089 176.000 -0.045 0.000 0.941 268 Q CA -0.765 55.041 55.803 0.004 0.000 0.912 268 Q CB 2.234 30.964 28.738 -0.014 0.000 1.244 268 Q HN 0.264 nan 8.270 nan 0.000 0.441 269 V N 4.510 124.279 119.914 -0.241 0.000 2.398 269 V HA 0.376 4.495 4.120 -0.002 0.000 0.286 269 V C -0.668 175.272 176.094 -0.258 0.000 1.026 269 V CA -0.697 61.417 62.300 -0.311 0.000 0.868 269 V CB 1.113 32.540 31.823 -0.659 0.000 0.982 269 V HN 0.558 nan 8.190 nan 0.000 0.443 270 L N 4.623 125.765 121.223 -0.135 0.000 2.343 270 L HA 0.641 4.979 4.340 -0.002 0.000 0.278 270 L C 0.155 176.968 176.870 -0.094 0.000 0.996 270 L CA 0.122 54.903 54.840 -0.099 0.000 0.831 270 L CB 2.014 44.036 42.059 -0.062 0.000 1.232 270 L HN 0.614 nan 8.230 nan 0.000 0.413 271 T N 2.394 116.878 114.554 -0.117 0.000 2.812 271 T HA 0.502 4.850 4.350 -0.002 0.000 0.282 271 T C -0.018 174.553 174.700 -0.216 0.000 0.990 271 T CA -0.773 61.233 62.100 -0.158 0.000 0.960 271 T CB 1.160 69.914 68.868 -0.191 0.000 0.948 271 T HN 0.348 nan 8.240 nan 0.000 0.438 272 R N 1.676 122.056 120.500 -0.199 0.000 2.298 272 R HA 0.322 4.661 4.340 -0.002 0.000 0.310 272 R C 1.362 177.439 176.300 -0.373 0.000 1.068 272 R CA -0.254 55.716 56.100 -0.217 0.000 0.957 272 R CB 0.392 30.610 30.300 -0.136 0.000 1.003 272 R HN 0.766 nan 8.270 nan 0.000 0.454 273 T N -1.135 113.150 114.554 -0.449 0.000 3.060 273 T HA 0.305 4.654 4.350 -0.002 0.000 0.249 273 T C 0.853 175.332 174.700 -0.368 0.000 1.079 273 T CA 0.128 61.787 62.100 -0.735 0.000 1.013 273 T CB 0.588 68.986 68.868 -0.783 0.000 0.975 273 T HN 0.748 nan 8.240 nan 0.000 0.518 274 G N 0.845 109.521 108.800 -0.206 0.000 2.356 274 G HA2 0.246 4.205 3.960 -0.002 0.000 0.300 274 G HA3 0.246 4.205 3.960 -0.002 0.000 0.300 274 G C -1.740 173.125 174.900 -0.058 0.000 1.331 274 G CA -0.916 44.119 45.100 -0.108 0.000 0.905 274 G HN 0.348 nan 8.290 nan 0.000 0.587 275 E N 0.152 120.335 120.200 -0.028 0.000 2.406 275 E HA 0.396 4.745 4.350 -0.002 0.000 0.258 275 E C 1.441 178.052 176.600 0.018 0.000 1.043 275 E CA 1.062 57.463 56.400 0.002 0.000 0.929 275 E CB -0.144 29.567 29.700 0.019 0.000 0.969 275 E HN 2.266 nan 8.360 nan 0.000 0.462 276 G N 4.005 112.821 108.800 0.028 0.000 2.196 276 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.268 276 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.268 276 G C 0.247 175.169 174.900 0.037 0.000 0.975 276 G CA 0.659 45.786 45.100 0.045 0.000 0.648 276 G HN 0.472 nan 8.290 nan 0.000 0.538 277 L N -0.603 120.631 121.223 0.018 0.000 2.448 277 L HA 0.492 4.831 4.340 -0.002 0.000 0.258 277 L C 1.160 178.033 176.870 0.005 0.000 1.104 277 L CA -0.956 53.904 54.840 0.033 0.000 0.800 277 L CB 0.488 42.571 42.059 0.040 0.000 1.241 277 L HN 0.143 nan 8.230 nan 0.000 0.472 278 Q N 0.304 120.118 119.800 0.023 0.000 2.373 278 Q HA 0.182 4.521 4.340 -0.002 0.000 0.255 278 Q C -0.487 175.480 176.000 -0.055 0.000 0.980 278 Q CA -0.078 55.725 55.803 0.000 0.000 0.882 278 Q CB 1.001 29.757 28.738 0.029 0.000 1.249 278 Q HN 0.280 nan 8.270 nan 0.000 0.438 279 R N 2.088 122.554 120.500 -0.056 0.000 2.389 279 R HA 0.275 4.614 4.340 -0.002 0.000 0.295 279 R C -0.691 175.568 176.300 -0.068 0.000 1.075 279 R CA -0.022 56.028 56.100 -0.085 0.000 1.005 279 R CB 0.369 30.632 30.300 -0.062 0.000 0.987 279 R HN 0.506 nan 8.270 nan 0.000 0.452 280 L N 1.482 122.647 121.223 -0.098 0.000 2.358 280 L HA 0.567 4.906 4.340 -0.002 0.000 0.268 280 L C 0.301 177.146 176.870 -0.041 0.000 1.032 280 L CA -0.675 54.136 54.840 -0.047 0.000 0.805 280 L CB 1.989 44.023 42.059 -0.042 0.000 1.253 280 L HN 0.565 nan 8.230 nan 0.000 0.452 281 T N 0.067 114.619 114.554 -0.004 0.000 2.956 281 T HA 0.539 4.887 4.350 -0.002 0.000 0.312 281 T C -1.474 173.241 174.700 0.024 0.000 1.151 281 T CA -0.482 61.599 62.100 -0.032 0.000 1.024 281 T CB 0.884 69.732 68.868 -0.033 0.000 1.140 281 T HN 0.868 nan 8.240 nan 0.000 0.473 282 H N 0.341 119.325 119.070 -0.143 0.000 2.981 282 H HA 0.590 5.145 4.556 -0.002 0.000 0.327 282 H C -1.644 173.627 175.328 -0.095 0.000 1.342 282 H CA -0.718 55.224 56.048 -0.176 0.000 1.123 282 H CB 1.189 30.641 29.762 -0.517 0.000 1.851 282 H HN 0.524 nan 8.280 nan 0.000 0.531 283 T N 1.920 116.507 114.554 0.055 0.000 2.888 283 T HA 0.542 4.891 4.350 -0.002 0.000 0.284 283 T C 0.130 174.928 174.700 0.163 0.000 1.017 283 T CA -0.747 61.386 62.100 0.056 0.000 1.022 283 T CB 1.292 70.204 68.868 0.073 0.000 1.013 283 T HN 0.319 nan 8.240 nan 0.000 0.465 284 L N 2.657 123.977 121.223 0.162 0.000 2.346 284 L HA 0.522 4.861 4.340 -0.002 0.000 0.276 284 L C -0.259 176.711 176.870 0.166 0.000 1.006 284 L CA -1.115 53.844 54.840 0.199 0.000 0.817 284 L CB 1.712 43.887 42.059 0.194 0.000 1.272 284 L HN 0.362 nan 8.230 nan 0.000 0.421 285 Q N 2.075 121.938 119.800 0.106 0.000 2.274 285 Q HA 0.625 4.963 4.340 -0.002 0.000 0.260 285 Q C -0.298 175.527 176.000 -0.293 0.000 0.974 285 Q CA -0.478 55.335 55.803 0.017 0.000 0.876 285 Q CB 2.387 31.202 28.738 0.128 0.000 1.297 285 Q HN 0.767 nan 8.270 nan 0.000 0.446 286 T N -2.033 112.331 114.554 -0.316 0.000 2.883 286 T HA 0.851 5.200 4.350 -0.002 0.000 0.296 286 T C -0.538 173.974 174.700 -0.313 0.000 1.117 286 T CA -0.745 61.081 62.100 -0.456 0.000 1.006 286 T CB 1.742 70.505 68.868 -0.174 0.000 1.191 286 T HN 0.578 nan 8.240 nan 0.000 0.508 287 S N 0.173 115.741 115.700 -0.220 0.000 2.550 287 S HA 0.646 5.115 4.470 -0.002 0.000 0.270 287 S C -1.756 172.791 174.600 -0.088 0.000 1.145 287 S CA -1.048 57.156 58.200 0.008 0.000 0.852 287 S CB 0.704 64.071 63.200 0.277 0.000 1.119 287 S HN 0.731 nan 8.310 nan 0.000 0.465 288 Y N 0.909 121.260 120.300 0.085 0.000 2.308 288 Y HA 0.651 5.200 4.550 -0.002 0.000 0.329 288 Y C 1.277 177.209 175.900 0.052 0.000 1.111 288 Y CA 0.432 58.570 58.100 0.063 0.000 1.179 288 Y CB 1.373 39.864 38.460 0.053 0.000 1.201 288 Y HN 1.082 nan 8.280 nan 0.000 0.483 289 G N 1.132 110.043 108.800 0.185 0.000 2.782 289 G HA2 0.232 4.190 3.960 -0.002 0.000 0.201 289 G HA3 0.232 4.190 3.960 -0.002 0.000 0.201 289 G C -0.865 174.075 174.900 0.066 0.000 1.374 289 G CA -0.736 44.426 45.100 0.102 0.000 1.039 289 G HN 0.580 nan 8.290 nan 0.000 0.576 290 E N -0.173 120.010 120.200 -0.029 0.000 2.398 290 E HA 0.132 4.481 4.350 -0.002 0.000 0.263 290 E C -0.182 176.343 176.600 -0.125 0.000 1.046 290 E CA -0.237 56.045 56.400 -0.196 0.000 0.908 290 E CB 0.148 29.618 29.700 -0.383 0.000 0.963 290 E HN 0.527 nan 8.360 nan 0.000 0.431 291 H N 1.718 120.813 119.070 0.043 0.000 2.741 291 H HA -0.173 4.381 4.556 -0.002 0.000 0.305 291 H C 0.251 175.614 175.328 0.058 0.000 1.169 291 H CA 0.823 56.891 56.048 0.033 0.000 1.144 291 H CB -2.049 27.727 29.762 0.024 0.000 1.397 291 H HN 0.579 nan 8.280 nan 0.000 0.409 292 S N -3.038 112.761 115.700 0.165 0.000 3.382 292 S HA -0.178 4.291 4.470 -0.002 0.000 0.293 292 S C 0.764 175.565 174.600 0.335 0.000 1.262 292 S CA 0.701 59.043 58.200 0.237 0.000 0.969 292 S CB -1.214 62.067 63.200 0.135 0.000 1.136 292 S HN 0.387 nan 8.310 nan 0.000 0.635 293 V N 1.890 121.939 119.914 0.226 0.000 2.470 293 V HA 0.340 4.459 4.120 -0.002 0.000 0.276 293 V C 0.332 176.483 176.094 0.095 0.000 1.040 293 V CA -0.149 62.234 62.300 0.139 0.000 1.008 293 V CB 1.174 33.056 31.823 0.098 0.000 0.990 293 V HN 0.413 nan 8.190 nan 0.000 0.477 294 L N 5.740 126.954 121.223 -0.016 0.000 2.307 294 L HA 0.583 4.922 4.340 -0.002 0.000 0.282 294 L C 0.302 177.102 176.870 -0.116 0.000 1.051 294 L CA 0.706 55.425 54.840 -0.201 0.000 0.804 294 L CB 1.833 43.685 42.059 -0.345 0.000 1.197 294 L HN 0.713 nan 8.230 nan 0.000 0.431 295 T N 5.722 120.216 114.554 -0.099 0.000 2.829 295 T HA 0.550 4.899 4.350 -0.002 0.000 0.280 295 T C -0.171 174.492 174.700 -0.062 0.000 0.999 295 T CA -0.238 61.855 62.100 -0.011 0.000 0.983 295 T CB 0.920 69.850 68.868 0.102 0.000 0.968 295 T HN 0.371 nan 8.240 nan 0.000 0.446 296 I N 3.448 124.026 120.570 0.013 0.000 2.325 296 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 296 I C 0.605 176.841 176.117 0.199 0.000 1.019 296 I CA -0.683 60.642 61.300 0.041 0.000 1.302 296 I CB 0.526 38.625 38.000 0.165 0.000 1.401 296 I HN 0.634 nan 8.210 nan 0.000 0.485 297 H N 3.785 122.925 119.070 0.118 0.000 2.732 297 H HA 0.134 4.689 4.556 -0.002 0.000 0.351 297 H C 0.775 176.114 175.328 0.019 0.000 1.090 297 H CA -0.277 55.811 56.048 0.067 0.000 1.431 297 H CB 1.031 30.826 29.762 0.054 0.000 1.447 297 H HN 0.683 nan 8.280 nan 0.000 0.582 298 T N -1.507 113.087 114.554 0.066 0.000 3.019 298 T HA 0.033 4.382 4.350 -0.002 0.000 0.247 298 T C 1.167 175.825 174.700 -0.071 0.000 0.992 298 T CA -0.031 62.001 62.100 -0.114 0.000 1.036 298 T CB 0.156 68.830 68.868 -0.324 0.000 1.063 298 T HN 0.442 nan 8.240 nan 0.000 0.476 314 T N 1.009 115.613 114.554 0.083 0.000 2.881 314 T HA 0.491 4.840 4.350 -0.002 0.000 0.291 314 T C -0.368 174.356 174.700 0.041 0.000 0.990 314 T CA -0.639 61.497 62.100 0.059 0.000 0.976 314 T CB 1.245 70.148 68.868 0.059 0.000 0.970 314 T HN 0.455 nan 8.240 nan 0.000 0.438 315 V N 2.504 122.437 119.914 0.033 0.000 2.686 315 V HA 0.752 4.871 4.120 -0.002 0.000 0.295 315 V C 0.010 176.109 176.094 0.008 0.000 1.057 315 V CA -0.749 61.562 62.300 0.018 0.000 1.012 315 V CB 1.173 33.009 31.823 0.022 0.000 1.006 315 V HN 0.910 nan 8.190 nan 0.000 0.477 316 I N 2.732 123.300 120.570 -0.004 0.000 2.562 316 I HA 0.515 4.684 4.170 -0.002 0.000 0.301 316 I C 0.492 176.606 176.117 -0.006 0.000 1.003 316 I CA -0.800 60.496 61.300 -0.007 0.000 1.127 316 I CB 1.948 39.938 38.000 -0.016 0.000 1.304 316 I HN 0.724 nan 8.210 nan 0.000 0.446 317 K N 5.676 126.074 120.400 -0.004 0.000 3.109 317 K HA 0.213 4.532 4.320 -0.002 0.000 0.214 317 K C 0.448 177.047 176.600 -0.002 0.000 1.196 317 K CA -0.127 56.159 56.287 -0.001 0.000 1.115 317 K CB -0.035 32.466 32.500 0.002 0.000 1.103 317 K HN 0.680 nan 8.250 nan 0.000 0.467 318 N N 1.749 120.447 118.700 -0.005 0.000 2.282 318 N HA -0.290 4.449 4.740 -0.002 0.000 0.222 318 N C 0.910 176.419 175.510 -0.003 0.000 0.937 318 N CA 2.649 55.696 53.050 -0.004 0.000 2.775 318 N CB -0.710 37.777 38.487 -0.001 0.000 0.817 318 N HN 0.575 nan 8.380 nan 0.000 0.463 319 D N 0.045 120.444 120.400 -0.002 0.000 2.240 319 D HA 0.019 4.658 4.640 -0.002 0.000 0.206 319 D C 1.423 177.721 176.300 -0.003 0.000 0.963 319 D CA 1.238 55.237 54.000 -0.001 0.000 0.863 319 D CB -0.612 40.188 40.800 -0.000 0.000 0.973 319 D HN 0.518 nan 8.370 nan 0.000 0.501 320 E N -0.406 119.792 120.200 -0.004 0.000 2.268 320 E HA -0.051 4.298 4.350 -0.002 0.000 0.195 320 E C 1.792 178.387 176.600 -0.008 0.000 0.995 320 E CA 0.228 56.625 56.400 -0.005 0.000 0.836 320 E CB -0.021 29.676 29.700 -0.005 0.000 0.763 320 E HN 0.245 nan 8.360 nan 0.000 0.491 321 L N 1.309 122.527 121.223 -0.008 0.000 2.044 321 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 321 L C 1.862 178.728 176.870 -0.007 0.000 1.075 321 L CA 1.869 56.703 54.840 -0.010 0.000 0.747 321 L CB -0.144 41.909 42.059 -0.011 0.000 0.903 321 L HN -0.140 nan 8.230 nan 0.000 0.435 322 E N -0.854 119.343 120.200 -0.004 0.000 2.204 322 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 322 E C 2.374 178.972 176.600 -0.003 0.000 0.990 322 E CA 1.117 57.516 56.400 -0.002 0.000 0.821 322 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 322 E HN 0.546 nan 8.360 nan 0.000 0.477 323 S N -0.813 114.884 115.700 -0.005 0.000 2.355 323 S HA -0.117 4.352 4.470 -0.002 0.000 0.222 323 S C 1.974 176.569 174.600 -0.009 0.000 1.031 323 S CA 1.111 59.307 58.200 -0.006 0.000 0.993 323 S CB -0.192 63.004 63.200 -0.007 0.000 0.859 323 S HN 0.124 nan 8.310 nan 0.000 0.453 324 V N 1.986 121.895 119.914 -0.009 0.000 2.295 324 V HA -0.031 4.088 4.120 -0.002 0.000 0.246 324 V C 1.202 177.291 176.094 -0.007 0.000 1.049 324 V CA 1.051 63.344 62.300 -0.011 0.000 1.024 324 V CB -0.765 31.051 31.823 -0.011 0.000 0.648 324 V HN 0.413 nan 8.190 nan 0.000 0.447 325 L N 2.039 123.260 121.223 -0.003 0.000 2.562 325 L HA 0.231 4.570 4.340 -0.002 0.000 0.271 325 L C 0.766 177.636 176.870 -0.001 0.000 1.167 325 L CA 0.369 55.210 54.840 0.001 0.000 0.917 325 L CB -0.498 41.562 42.059 0.003 0.000 1.187 325 L HN 0.565 nan 8.230 nan 0.000 0.482 326 R N 0.000 120.500 120.500 -0.001 0.000 2.786 326 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 326 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 326 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535