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 1w4c_1_V 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 TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.748 119.688 120.570 -0.223 0.000 2.566 2 I HA 0.640 4.810 4.170 -0.000 0.000 0.303 2 I C -1.097 174.781 176.117 -0.398 0.000 0.983 2 I CA -0.423 60.767 61.300 -0.183 0.000 1.235 2 I CB 1.287 39.236 38.000 -0.085 0.000 1.386 2 I HN 0.580 nan 8.210 nan 0.000 0.494 3 H N 5.557 124.570 119.070 -0.095 0.000 2.622 3 H HA 0.575 5.131 4.556 -0.000 0.000 0.363 3 H C -0.877 174.177 175.328 -0.457 0.000 1.151 3 H CA -0.619 55.265 56.048 -0.274 0.000 1.184 3 H CB 2.516 32.095 29.762 -0.305 0.000 1.643 3 H HN 0.514 nan 8.280 nan 0.000 0.531 4 L N 2.600 123.588 121.223 -0.390 0.000 2.331 4 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 4 L C -0.991 175.579 176.870 -0.499 0.000 1.022 4 L CA -0.744 53.901 54.840 -0.324 0.000 0.812 4 L CB 0.870 42.849 42.059 -0.133 0.000 1.257 4 L HN 0.470 nan 8.230 nan 0.000 0.435 5 Y N -0.463 119.895 120.300 0.096 0.000 2.625 5 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 5 Y C -0.758 175.183 175.900 0.070 0.000 1.123 5 Y CA -1.408 56.758 58.100 0.110 0.000 1.046 5 Y CB 1.802 40.364 38.460 0.170 0.000 1.299 5 Y HN 0.660 nan 8.280 nan 0.000 0.464 6 D N -0.852 119.714 120.400 0.278 0.000 2.592 6 D HA 0.601 5.241 4.640 -0.000 0.000 0.263 6 D C 0.554 176.958 176.300 0.174 0.000 1.132 6 D CA -0.443 53.651 54.000 0.158 0.000 0.996 6 D CB 0.957 41.823 40.800 0.110 0.000 1.442 6 D HN 0.611 nan 8.370 nan 0.000 0.486 7 A N 0.271 123.159 122.820 0.114 0.000 1.903 7 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 7 A C 1.795 179.472 177.584 0.156 0.000 1.191 7 A CA 2.012 54.125 52.037 0.126 0.000 0.638 7 A CB -0.854 18.192 19.000 0.077 0.000 0.823 7 A HN 0.581 nan 8.150 nan 0.000 0.451 8 K N -0.006 120.465 120.400 0.119 0.000 2.002 8 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 8 K C 2.490 179.159 176.600 0.114 0.000 1.048 8 K CA 1.716 58.061 56.287 0.097 0.000 0.930 8 K CB -0.295 32.249 32.500 0.073 0.000 0.714 8 K HN 0.679 nan 8.250 nan 0.000 0.438 9 S N 0.913 116.712 115.700 0.166 0.000 2.382 9 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 9 S C 1.935 176.652 174.600 0.195 0.000 1.027 9 S CA 0.861 59.186 58.200 0.208 0.000 0.991 9 S CB -0.589 62.792 63.200 0.302 0.000 0.823 9 S HN 0.287 nan 8.310 nan 0.000 0.469 10 F N 3.154 123.116 119.950 0.020 0.000 2.102 10 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 10 F C 2.561 178.285 175.800 -0.127 0.000 1.105 10 F CA 0.733 58.614 58.000 -0.199 0.000 1.239 10 F CB -0.977 37.914 39.000 -0.182 0.000 0.991 10 F HN 0.272 nan 8.300 nan 0.000 0.474 11 A N 0.216 123.003 122.820 -0.054 0.000 1.933 11 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 11 A C 2.275 179.763 177.584 -0.160 0.000 1.175 11 A CA 1.839 53.797 52.037 -0.132 0.000 0.628 11 A CB -0.671 18.325 19.000 -0.007 0.000 0.814 11 A HN 0.462 nan 8.150 nan 0.000 0.444 12 K N -0.963 119.383 120.400 -0.089 0.000 2.057 12 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 12 K C 1.951 178.490 176.600 -0.102 0.000 1.050 12 K CA 1.311 57.561 56.287 -0.062 0.000 0.935 12 K CB -0.385 32.113 32.500 -0.004 0.000 0.715 12 K HN 0.413 nan 8.250 nan 0.000 0.439 13 L N 1.627 122.749 121.223 -0.168 0.000 2.012 13 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 13 L C 2.164 178.892 176.870 -0.237 0.000 1.073 13 L CA 1.717 56.440 54.840 -0.196 0.000 0.748 13 L CB -0.301 41.572 42.059 -0.309 0.000 0.891 13 L HN 0.037 nan 8.230 nan 0.000 0.431 14 R N -0.071 120.186 120.500 -0.405 0.000 2.096 14 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 14 R C 2.207 178.451 176.300 -0.093 0.000 1.127 14 R CA 1.382 57.302 56.100 -0.300 0.000 0.968 14 R CB -1.173 28.872 30.300 -0.426 0.000 0.861 14 R HN 0.585 nan 8.270 nan 0.000 0.440 15 A N 1.006 123.770 122.820 -0.094 0.000 1.902 15 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 15 A C 2.390 180.016 177.584 0.069 0.000 1.181 15 A CA 1.831 53.858 52.037 -0.017 0.000 0.623 15 A CB -0.559 18.413 19.000 -0.047 0.000 0.818 15 A HN 0.352 nan 8.150 nan 0.000 0.443 16 A N -0.670 122.169 122.820 0.032 0.000 1.902 16 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 16 A C 2.122 179.774 177.584 0.112 0.000 1.181 16 A CA 1.670 53.747 52.037 0.068 0.000 0.623 16 A CB -0.585 18.439 19.000 0.038 0.000 0.818 16 A HN 0.656 nan 8.150 nan 0.000 0.443 17 Q N -2.003 117.845 119.800 0.081 0.000 2.084 17 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 17 Q C 2.018 178.101 176.000 0.137 0.000 0.978 17 Q CA 1.807 57.660 55.803 0.083 0.000 0.844 17 Q CB -0.398 28.352 28.738 0.019 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.426 18 Y N 0.954 121.296 120.300 0.070 0.000 2.165 18 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 18 Y C 2.238 178.279 175.900 0.236 0.000 1.155 18 Y CA 1.517 59.725 58.100 0.180 0.000 1.164 18 Y CB -0.327 38.206 38.460 0.121 0.000 0.978 18 Y HN 0.106 nan 8.280 nan 0.000 0.513 19 A N 0.219 123.240 122.820 0.335 0.000 1.930 19 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 19 A C 2.374 180.039 177.584 0.135 0.000 1.175 19 A CA 1.518 53.696 52.037 0.234 0.000 0.627 19 A CB -1.429 17.679 19.000 0.180 0.000 0.815 19 A HN 0.580 nan 8.150 nan 0.000 0.443 20 A N -1.788 121.117 122.820 0.142 0.000 2.076 20 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 20 A C 1.886 179.500 177.584 0.051 0.000 1.160 20 A CA 1.734 53.856 52.037 0.142 0.000 0.653 20 A CB -0.500 18.603 19.000 0.171 0.000 0.801 20 A HN 0.761 nan 8.150 nan 0.000 0.455 21 F N -1.795 118.057 119.950 -0.163 0.000 2.490 21 F HA 0.172 4.699 4.527 -0.000 0.000 0.280 21 F C 2.287 177.886 175.800 -0.334 0.000 1.030 21 F CA 0.873 58.689 58.000 -0.306 0.000 1.367 21 F CB 0.029 38.729 39.000 -0.500 0.000 1.131 21 F HN 0.260 nan 8.300 nan 0.000 0.632 22 H N -0.786 118.153 119.070 -0.218 0.000 2.403 22 H HA 0.037 4.593 4.556 -0.000 0.000 0.298 22 H C 1.987 177.224 175.328 -0.152 0.000 1.059 22 H CA 2.050 57.945 56.048 -0.255 0.000 1.363 22 H CB -0.333 29.270 29.762 -0.265 0.000 1.410 22 H HN 0.389 nan 8.280 nan 0.000 0.528 23 T N -2.500 112.086 114.554 0.053 0.000 2.964 23 T HA 0.045 4.395 4.350 -0.000 0.000 0.249 23 T C 0.583 175.291 174.700 0.015 0.000 1.000 23 T CA -0.360 61.767 62.100 0.046 0.000 0.992 23 T CB 0.200 69.127 68.868 0.098 0.000 1.087 23 T HN -0.118 nan 8.240 nan 0.000 0.489 24 D N 2.690 123.101 120.400 0.019 0.000 2.406 24 D HA 0.461 5.101 4.640 -0.000 0.000 0.234 24 D C 0.284 176.587 176.300 0.005 0.000 1.196 24 D CA 0.405 54.423 54.000 0.030 0.000 0.881 24 D CB 0.469 41.313 40.800 0.073 0.000 1.205 24 D HN 0.605 nan 8.370 nan 0.000 0.453 25 A N 2.252 125.086 122.820 0.024 0.000 2.450 25 A HA 0.380 4.700 4.320 -0.000 0.000 0.255 25 A C -2.162 175.438 177.584 0.027 0.000 1.096 25 A CA -1.151 50.897 52.037 0.019 0.000 0.778 25 A CB -0.041 18.977 19.000 0.030 0.000 1.031 25 A HN 0.308 nan 8.150 nan 0.000 0.494 26 P HA 0.163 nan 4.420 nan 0.000 0.260 26 P C 1.104 178.438 177.300 0.057 0.000 1.172 26 P CA 2.115 65.222 63.100 0.012 0.000 0.760 26 P CB 0.490 32.193 31.700 0.004 0.000 0.773 27 G N 2.809 111.663 108.800 0.089 0.000 2.179 27 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G C 1.340 176.373 174.900 0.222 0.000 0.977 27 G CA 0.613 45.802 45.100 0.149 0.000 0.641 27 G HN 0.560 nan 8.290 nan 0.000 0.533 28 S N -1.118 114.691 115.700 0.182 0.000 2.382 28 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 28 S C 1.874 176.618 174.600 0.241 0.000 1.027 28 S CA 1.484 59.787 58.200 0.172 0.000 0.991 28 S CB -0.492 62.775 63.200 0.112 0.000 0.823 28 S HN 0.793 nan 8.310 nan 0.000 0.469 29 W N 1.728 123.080 121.300 0.086 0.000 2.358 29 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 29 W C 1.889 178.484 176.519 0.127 0.000 1.208 29 W CA 1.014 58.412 57.345 0.088 0.000 1.274 29 W CB -0.775 28.724 29.460 0.065 0.000 1.138 29 W HN 0.376 nan 8.180 nan 0.000 0.515 30 F N 2.290 122.440 119.950 0.333 0.000 2.069 30 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 30 F C 2.111 177.968 175.800 0.096 0.000 1.113 30 F CA 2.587 60.703 58.000 0.194 0.000 1.214 30 F CB -0.849 38.224 39.000 0.121 0.000 0.978 30 F HN -0.279 nan 8.300 nan 0.000 0.474 31 D N -0.903 119.568 120.400 0.119 0.000 2.133 31 D HA -0.252 4.388 4.640 -0.000 0.000 0.195 31 D C 2.327 178.553 176.300 -0.123 0.000 0.997 31 D CA 1.671 55.651 54.000 -0.035 0.000 0.840 31 D CB -0.786 40.062 40.800 0.080 0.000 0.947 31 D HN 0.498 nan 8.370 nan 0.000 0.452 32 H N 0.462 119.442 119.070 -0.149 0.000 2.321 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 32 H C 1.896 177.054 175.328 -0.283 0.000 1.087 32 H CA 2.315 58.230 56.048 -0.220 0.000 1.319 32 H CB 0.147 29.737 29.762 -0.287 0.000 1.379 32 H HN 0.230 nan 8.280 nan 0.000 0.501 33 T N -1.978 112.368 114.554 -0.346 0.000 2.915 33 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 33 T C 2.324 176.743 174.700 -0.469 0.000 1.071 33 T CA 1.183 63.028 62.100 -0.424 0.000 1.132 33 T CB -0.468 68.226 68.868 -0.291 0.000 0.878 33 T HN 0.142 nan 8.240 nan 0.000 0.479 34 S N 1.306 116.696 115.700 -0.517 0.000 2.382 34 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 34 S C 2.370 176.771 174.600 -0.332 0.000 1.027 34 S CA 1.133 59.052 58.200 -0.469 0.000 0.991 34 S CB -1.053 61.837 63.200 -0.516 0.000 0.823 34 S HN 0.788 nan 8.310 nan 0.000 0.469 35 G N 1.164 109.760 108.800 -0.340 0.000 2.421 35 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 35 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 35 G C 1.462 176.185 174.900 -0.294 0.000 1.171 35 G CA 1.005 45.933 45.100 -0.286 0.000 0.775 35 G HN 0.421 nan 8.290 nan 0.000 0.543 36 V N 0.944 120.620 119.914 -0.398 0.000 2.332 36 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 36 V C 2.920 178.882 176.094 -0.219 0.000 1.055 36 V CA 1.513 63.623 62.300 -0.317 0.000 1.038 36 V CB -0.409 31.195 31.823 -0.366 0.000 0.651 36 V HN 0.339 nan 8.190 nan 0.000 0.450 37 L N -0.406 120.677 121.223 -0.234 0.000 2.093 37 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 37 L C 2.541 179.343 176.870 -0.114 0.000 1.085 37 L CA 1.542 56.287 54.840 -0.158 0.000 0.755 37 L CB -0.584 41.373 42.059 -0.169 0.000 0.904 37 L HN 0.392 nan 8.230 nan 0.000 0.435 38 E N -0.290 119.831 120.200 -0.132 0.000 2.204 38 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 38 E C 2.023 178.576 176.600 -0.078 0.000 0.989 38 E CA 1.325 57.667 56.400 -0.097 0.000 0.824 38 E CB -0.065 29.573 29.700 -0.104 0.000 0.756 38 E HN 0.469 nan 8.360 nan 0.000 0.477 39 S N 0.320 115.965 115.700 -0.091 0.000 2.650 39 S HA 0.054 4.524 4.470 -0.000 0.000 0.219 39 S C 0.754 175.324 174.600 -0.049 0.000 0.960 39 S CA -0.410 57.748 58.200 -0.070 0.000 0.925 39 S CB -0.077 63.073 63.200 -0.084 0.000 0.775 39 S HN -0.109 nan 8.310 nan 0.000 0.525 40 V N 2.463 122.351 119.914 -0.044 0.000 2.686 40 V HA 0.130 4.250 4.120 -0.000 0.000 0.295 40 V C 1.315 177.406 176.094 -0.006 0.000 1.055 40 V CA -0.228 62.059 62.300 -0.021 0.000 1.050 40 V CB 0.888 32.703 31.823 -0.014 0.000 0.984 40 V HN 0.492 nan 8.190 nan 0.000 0.482 41 E N 1.458 121.663 120.200 0.009 0.000 2.516 41 E HA -0.100 4.250 4.350 -0.000 0.000 0.206 41 E C -0.453 176.161 176.600 0.024 0.000 1.107 41 E CA 0.439 56.850 56.400 0.018 0.000 0.903 41 E CB -0.326 29.394 29.700 0.034 0.000 0.838 41 E HN 0.898 nan 8.360 nan 0.000 0.574 42 D N -1.845 118.566 120.400 0.019 0.000 10.484 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.318 42 D C 0.735 177.059 176.300 0.041 0.000 3.002 42 D CA 1.061 55.073 54.000 0.021 0.000 2.679 42 D CB -0.576 40.233 40.800 0.015 0.000 1.149 42 D HN 0.255 nan 8.370 nan 0.000 0.891 43 G N 1.067 109.889 108.800 0.038 0.000 2.212 43 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.266 43 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.266 43 G C 0.533 175.475 174.900 0.071 0.000 0.978 43 G CA 0.684 45.819 45.100 0.059 0.000 0.632 43 G HN 0.797 nan 8.290 nan 0.000 0.537 44 T N 3.297 117.879 114.554 0.046 0.000 2.794 44 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 44 T C -2.138 172.499 174.700 -0.105 0.000 0.949 44 T CA -0.553 61.550 62.100 0.005 0.000 1.101 44 T CB 1.645 70.535 68.868 0.037 0.000 0.905 44 T HN 0.079 nan 8.240 nan 0.000 0.516 45 P HA 0.086 nan 4.420 nan 0.000 0.267 45 P C 0.693 177.938 177.300 -0.091 0.000 1.205 45 P CA -0.162 62.786 63.100 -0.253 0.000 0.765 45 P CB 0.561 31.985 31.700 -0.460 0.000 0.828 46 V N 1.870 121.788 119.914 0.006 0.000 3.473 46 V HA 0.369 4.489 4.120 -0.000 0.000 0.253 46 V C 0.224 176.429 176.094 0.185 0.000 1.340 46 V CA 0.455 62.837 62.300 0.135 0.000 1.103 46 V CB 0.042 31.990 31.823 0.208 0.000 0.881 46 V HN 0.319 nan 8.190 nan 0.000 0.451 47 L N 1.362 122.604 121.223 0.032 0.000 2.455 47 L HA 0.892 5.232 4.340 -0.000 0.000 0.264 47 L C -1.118 175.697 176.870 -0.091 0.000 0.968 47 L CA -0.305 54.432 54.840 -0.171 0.000 0.827 47 L CB 2.074 43.895 42.059 -0.396 0.000 1.317 47 L HN 0.306 nan 8.230 nan 0.000 0.407 48 A N 5.648 128.370 122.820 -0.165 0.000 2.356 48 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 48 A C -1.491 176.039 177.584 -0.091 0.000 1.075 48 A CA -0.462 51.518 52.037 -0.094 0.000 0.746 48 A CB 1.704 20.627 19.000 -0.129 0.000 1.221 48 A HN 0.706 nan 8.150 nan 0.000 0.443 49 I N 1.544 122.105 120.570 -0.014 0.000 2.769 49 I HA 0.672 4.842 4.170 -0.000 0.000 0.298 49 I C 0.398 176.546 176.117 0.052 0.000 1.128 49 I CA -0.669 60.619 61.300 -0.020 0.000 1.031 49 I CB 2.080 40.036 38.000 -0.072 0.000 1.235 49 I HN 0.773 nan 8.210 nan 0.000 0.423 50 G N 5.789 114.637 108.800 0.079 0.000 2.390 50 G HA2 0.495 4.455 3.960 -0.000 0.000 0.270 50 G HA3 0.495 4.455 3.960 -0.000 0.000 0.270 50 G C -0.278 174.767 174.900 0.242 0.000 1.211 50 G CA -0.329 44.861 45.100 0.150 0.000 0.842 50 G HN 0.620 nan 8.290 nan 0.000 0.519 51 V N 0.669 120.742 119.914 0.266 0.000 3.234 51 V HA 0.482 4.602 4.120 -0.000 0.000 0.317 51 V C 1.493 177.791 176.094 0.341 0.000 1.081 51 V CA -0.396 62.120 62.300 0.361 0.000 1.037 51 V CB 1.452 33.464 31.823 0.315 0.000 1.148 51 V HN 0.859 nan 8.190 nan 0.000 0.453 52 E N 1.118 121.537 120.200 0.366 0.000 2.108 52 E HA -0.289 4.061 4.350 -0.000 0.000 0.203 52 E C 2.081 178.685 176.600 0.006 0.000 1.022 52 E CA 2.592 59.016 56.400 0.041 0.000 0.823 52 E CB -0.189 29.561 29.700 0.084 0.000 0.744 52 E HN 1.037 nan 8.360 nan 0.000 0.456 53 S N -1.752 113.981 115.700 0.056 0.000 2.447 53 S HA -0.008 4.462 4.470 -0.000 0.000 0.233 53 S C 1.637 176.246 174.600 0.015 0.000 1.006 53 S CA 1.138 59.346 58.200 0.013 0.000 0.957 53 S CB 0.323 63.515 63.200 -0.014 0.000 0.773 53 S HN 0.588 nan 8.310 nan 0.000 0.507 54 G N 0.328 109.161 108.800 0.056 0.000 2.231 54 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 54 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 54 G C -0.263 174.682 174.900 0.076 0.000 0.996 54 G CA 0.015 45.153 45.100 0.064 0.000 0.645 54 G HN 0.517 nan 8.290 nan 0.000 0.498 55 D N 0.816 121.257 120.400 0.069 0.000 2.384 55 D HA 0.662 5.302 4.640 -0.000 0.000 0.244 55 D C 0.680 177.092 176.300 0.187 0.000 1.251 55 D CA 1.018 55.075 54.000 0.095 0.000 0.961 55 D CB 1.173 41.973 40.800 0.000 0.000 1.116 55 D HN 0.872 nan 8.370 nan 0.000 0.484 56 A N 0.154 123.109 122.820 0.225 0.000 2.435 56 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 56 A C -0.386 177.268 177.584 0.117 0.000 1.064 56 A CA -0.767 51.365 52.037 0.159 0.000 0.727 56 A CB 0.866 19.914 19.000 0.080 0.000 1.284 56 A HN 0.507 nan 8.150 nan 0.000 0.415 57 I N -0.485 120.083 120.570 -0.004 0.000 2.607 57 I HA 0.870 5.040 4.170 -0.000 0.000 0.305 57 I C -0.879 175.090 176.117 -0.246 0.000 0.995 57 I CA -1.053 60.109 61.300 -0.229 0.000 1.148 57 I CB 1.807 39.618 38.000 -0.316 0.000 1.323 57 I HN 0.255 nan 8.210 nan 0.000 0.461 58 V N 3.956 123.613 119.914 -0.429 0.000 2.769 58 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 58 V C -0.697 175.052 176.094 -0.575 0.000 1.061 58 V CA -0.394 61.704 62.300 -0.337 0.000 0.931 58 V CB 1.748 33.421 31.823 -0.249 0.000 1.010 58 V HN 0.594 nan 8.190 nan 0.000 0.433 59 F N 1.279 121.138 119.950 -0.151 0.000 2.593 59 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 59 F C 0.082 175.825 175.800 -0.094 0.000 1.060 59 F CA -0.986 56.943 58.000 -0.118 0.000 0.940 59 F CB 1.596 40.530 39.000 -0.111 0.000 1.268 59 F HN 0.689 nan 8.300 nan 0.000 0.475 60 D N -0.595 119.880 120.400 0.125 0.000 2.478 60 D HA 0.236 4.876 4.640 -0.000 0.000 0.263 60 D C 0.673 177.028 176.300 0.091 0.000 1.153 60 D CA -0.800 53.237 54.000 0.063 0.000 1.038 60 D CB 0.554 41.370 40.800 0.026 0.000 1.120 60 D HN 0.614 nan 8.370 nan 0.000 0.564 61 K N -0.529 119.907 120.400 0.059 0.000 2.360 61 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 61 K C 0.209 176.828 176.600 0.032 0.000 1.046 61 K CA 1.262 57.578 56.287 0.048 0.000 0.940 61 K CB -0.642 31.865 32.500 0.012 0.000 0.748 61 K HN 0.387 nan 8.250 nan 0.000 0.465 62 N N 0.488 119.210 118.700 0.037 0.000 2.279 62 N HA 0.225 4.965 4.740 -0.000 0.000 0.226 62 N C -0.501 175.034 175.510 0.042 0.000 1.126 62 N CA 0.238 53.302 53.050 0.024 0.000 0.846 62 N CB 0.890 39.389 38.487 0.019 0.000 1.050 62 N HN 0.343 nan 8.380 nan 0.000 0.502 63 A N 0.723 123.582 122.820 0.066 0.000 2.826 63 A HA -0.278 4.042 4.320 -0.000 0.000 0.274 63 A C 0.326 178.045 177.584 0.226 0.000 1.443 63 A CA 0.903 52.987 52.037 0.078 0.000 0.833 63 A CB -1.898 17.083 19.000 -0.031 0.000 1.023 63 A HN 0.577 nan 8.150 nan 0.000 0.600 64 Q N -0.621 119.297 119.800 0.196 0.000 2.271 64 Q HA 0.511 4.851 4.340 -0.000 0.000 0.258 64 Q C 0.292 176.336 176.000 0.073 0.000 0.936 64 Q CA -0.848 55.033 55.803 0.131 0.000 0.909 64 Q CB 0.783 29.550 28.738 0.049 0.000 1.253 64 Q HN 0.569 nan 8.270 nan 0.000 0.440 65 R N 3.894 124.345 120.500 -0.081 0.000 2.491 65 R HA 0.216 4.556 4.340 -0.000 0.000 0.283 65 R C -0.693 175.433 176.300 -0.290 0.000 1.072 65 R CA -0.008 55.826 56.100 -0.443 0.000 1.048 65 R CB 0.416 30.407 30.300 -0.514 0.000 0.983 65 R HN 0.604 nan 8.270 nan 0.000 0.450 66 I N 5.467 125.837 120.570 -0.333 0.000 2.315 66 I HA 0.037 4.207 4.170 -0.000 0.000 0.291 66 I C 0.955 176.951 176.117 -0.203 0.000 1.006 66 I CA -0.252 60.927 61.300 -0.201 0.000 1.265 66 I CB 1.813 39.706 38.000 -0.179 0.000 1.387 66 I HN 0.562 nan 8.210 nan 0.000 0.475 67 V N 6.579 126.414 119.914 -0.132 0.000 2.825 67 V HA 0.372 4.492 4.120 -0.000 0.000 0.246 67 V C 0.728 176.794 176.094 -0.046 0.000 1.068 67 V CA 0.902 63.131 62.300 -0.118 0.000 1.088 67 V CB 0.553 32.319 31.823 -0.095 0.000 0.733 67 V HN 0.764 nan 8.190 nan 0.000 0.468 68 A N -0.560 122.261 122.820 0.001 0.000 2.427 68 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 68 A C -1.762 175.902 177.584 0.135 0.000 1.036 68 A CA -0.426 51.640 52.037 0.048 0.000 0.701 68 A CB 1.340 20.354 19.000 0.023 0.000 1.250 68 A HN 0.555 nan 8.150 nan 0.000 0.412 69 Y N 1.834 122.117 120.300 -0.028 0.000 2.275 69 Y HA 0.377 4.927 4.550 -0.000 0.000 0.319 69 Y C -0.491 175.401 175.900 -0.013 0.000 1.204 69 Y CA -0.435 57.651 58.100 -0.023 0.000 1.136 69 Y CB 1.297 39.739 38.460 -0.030 0.000 1.228 69 Y HN 0.708 nan 8.280 nan 0.000 0.413 70 K N 4.111 124.336 120.400 -0.292 0.000 2.382 70 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 70 K C -0.019 176.456 176.600 -0.209 0.000 1.009 70 K CA -0.159 56.004 56.287 -0.206 0.000 0.970 70 K CB 0.616 32.996 32.500 -0.200 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.881 123.053 120.200 -0.046 0.000 2.708 71 E HA -0.186 4.164 4.350 -0.000 0.000 0.260 71 E C -0.813 175.780 176.600 -0.012 0.000 0.937 71 E CA 0.892 57.302 56.400 0.016 0.000 0.953 71 E CB 0.463 30.175 29.700 0.019 0.000 0.915 71 E HN 0.361 nan 8.360 nan 0.000 0.487 72 K N 2.727 123.171 120.400 0.073 0.000 2.535 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 72 K C -1.636 175.022 176.600 0.097 0.000 0.942 72 K CA -0.643 55.686 56.287 0.069 0.000 0.798 72 K CB 1.735 34.295 32.500 0.100 0.000 1.267 72 K HN 0.448 nan 8.250 nan 0.000 0.434 73 S N 1.329 117.068 115.700 0.064 0.000 2.621 73 S HA 0.701 5.171 4.470 -0.000 0.000 0.302 73 S C -1.227 173.408 174.600 0.057 0.000 1.093 73 S CA -0.736 57.501 58.200 0.062 0.000 1.017 73 S CB 1.931 65.158 63.200 0.045 0.000 1.077 73 S HN 0.351 nan 8.310 nan 0.000 0.517 74 V N 1.785 121.733 119.914 0.057 0.000 2.711 74 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 74 V C -0.614 175.505 176.094 0.042 0.000 1.097 74 V CA -0.798 61.532 62.300 0.050 0.000 0.906 74 V CB 1.993 33.851 31.823 0.059 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.017 123.435 120.400 0.030 0.000 2.213 75 K HA 0.824 5.144 4.320 -0.000 0.000 0.270 75 K C 0.032 176.643 176.600 0.018 0.000 1.002 75 K CA -0.180 56.120 56.287 0.022 0.000 0.868 75 K CB 1.627 34.137 32.500 0.015 0.000 1.093 75 K HN 0.911 nan 8.250 nan 0.000 0.454 76 A N 2.718 125.545 122.820 0.013 0.000 2.239 76 A HA 0.183 4.503 4.320 -0.000 0.000 0.303 76 A C 0.834 178.414 177.584 -0.005 0.000 1.114 76 A CA -0.271 51.769 52.037 0.006 0.000 0.871 76 A CB 0.348 19.349 19.000 0.001 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.689 119.505 120.200 -0.010 0.000 2.204 77 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 77 E C 0.608 177.189 176.600 -0.031 0.000 0.989 77 E CA 1.299 57.690 56.400 -0.015 0.000 0.824 77 E CB -0.171 29.523 29.700 -0.010 0.000 0.756 77 E HN 0.600 nan 8.360 nan 0.000 0.477 78 D N 0.458 120.829 120.400 -0.050 0.000 2.309 78 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 78 D C 1.521 177.795 176.300 -0.043 0.000 0.968 78 D CA 1.620 55.578 54.000 -0.070 0.000 0.882 78 D CB -0.138 40.604 40.800 -0.096 0.000 0.918 78 D HN 0.445 nan 8.370 nan 0.000 0.503 79 G N -0.509 108.276 108.800 -0.026 0.000 2.241 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 79 G C 0.469 175.363 174.900 -0.010 0.000 0.998 79 G CA 0.736 45.827 45.100 -0.015 0.000 0.621 79 G HN 0.703 nan 8.290 nan 0.000 0.519 80 S N -0.205 115.486 115.700 -0.015 0.000 2.593 80 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 80 S C 0.278 174.882 174.600 0.008 0.000 1.334 80 S CA 0.122 58.319 58.200 -0.006 0.000 1.015 80 S CB 2.116 65.306 63.200 -0.016 0.000 0.912 80 S HN 1.927 nan 8.310 nan 0.000 0.541 81 V N -0.679 119.247 119.914 0.019 0.000 2.735 81 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 81 V C -0.260 175.864 176.094 0.051 0.000 1.061 81 V CA -0.606 61.713 62.300 0.033 0.000 0.913 81 V CB 1.412 33.254 31.823 0.031 0.000 1.005 81 V HN 1.195 nan 8.190 nan 0.000 0.428 82 S N 3.231 118.972 115.700 0.069 0.000 2.501 82 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 82 S C -0.633 174.024 174.600 0.095 0.000 1.096 82 S CA -0.697 57.565 58.200 0.103 0.000 1.063 82 S CB 1.631 64.916 63.200 0.141 0.000 1.042 82 S HN 1.279 nan 8.310 nan 0.000 0.494 83 V N 2.034 122.008 119.914 0.100 0.000 2.789 83 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 83 V C -0.773 175.373 176.094 0.086 0.000 1.073 83 V CA -0.707 61.647 62.300 0.090 0.000 0.921 83 V CB 1.855 33.724 31.823 0.076 0.000 1.009 83 V HN 0.876 nan 8.190 nan 0.000 0.426 84 V N 3.664 123.643 119.914 0.108 0.000 2.709 84 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 84 V C -0.635 175.575 176.094 0.193 0.000 1.062 84 V CA -0.439 61.913 62.300 0.088 0.000 0.901 84 V CB 1.769 33.594 31.823 0.005 0.000 1.003 84 V HN 0.959 nan 8.190 nan 0.000 0.425 85 Q N 3.034 122.919 119.800 0.143 0.000 2.280 85 Q HA 0.621 4.961 4.340 -0.000 0.000 0.259 85 Q C -2.302 173.774 176.000 0.126 0.000 0.964 85 Q CA -0.339 55.577 55.803 0.189 0.000 0.844 85 Q CB 2.583 31.389 28.738 0.115 0.000 1.334 85 Q HN 0.586 nan 8.270 nan 0.000 0.423 86 V N 3.283 123.292 119.914 0.158 0.000 2.459 86 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 86 V C -0.604 175.539 176.094 0.082 0.000 1.029 86 V CA -0.531 61.816 62.300 0.079 0.000 0.874 86 V CB 1.708 33.544 31.823 0.020 0.000 0.985 86 V HN 0.781 nan 8.190 nan 0.000 0.438 87 E N 3.866 124.111 120.200 0.074 0.000 2.278 87 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 87 E C -0.028 176.629 176.600 0.096 0.000 0.890 87 E CA -0.574 55.870 56.400 0.072 0.000 0.770 87 E CB 1.072 30.813 29.700 0.069 0.000 1.212 87 E HN 0.737 nan 8.360 nan 0.000 0.415 88 N N 3.331 122.072 118.700 0.069 0.000 2.725 88 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 88 N C 0.485 176.050 175.510 0.091 0.000 1.103 88 N CA 2.082 55.187 53.050 0.090 0.000 0.707 88 N CB -1.128 37.437 38.487 0.130 0.000 1.043 88 N HN 0.947 nan 8.380 nan 0.000 0.553 89 G N -2.913 105.855 108.800 -0.053 0.000 2.176 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G C 0.007 174.537 174.900 -0.617 0.000 0.979 89 G CA 0.409 45.317 45.100 -0.320 0.000 0.641 89 G HN 0.436 nan 8.290 nan 0.000 0.530 90 F N -0.274 119.648 119.950 -0.046 0.000 2.576 90 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 90 F C 0.541 176.321 175.800 -0.034 0.000 1.078 90 F CA -1.083 56.891 58.000 -0.043 0.000 0.921 90 F CB 1.734 40.722 39.000 -0.021 0.000 1.232 90 F HN 0.082 nan 8.300 nan 0.000 0.459 91 M N 2.874 122.556 119.600 0.137 0.000 2.269 91 M HA 0.077 4.557 4.480 -0.000 0.000 0.350 91 M C 0.270 176.626 176.300 0.092 0.000 1.429 91 M CA 0.344 55.685 55.300 0.069 0.000 1.063 91 M CB 0.754 33.373 32.600 0.031 0.000 1.841 91 M HN 0.700 nan 8.290 nan 0.000 0.455 92 K N 2.561 123.005 120.400 0.073 0.000 2.365 92 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 92 K C -0.433 176.200 176.600 0.056 0.000 1.079 92 K CA 0.894 57.220 56.287 0.066 0.000 0.979 92 K CB 0.769 33.307 32.500 0.065 0.000 0.929 92 K HN 0.736 nan 8.250 nan 0.000 0.523 93 Q N -1.131 118.703 119.800 0.056 0.000 2.309 93 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 93 Q C -0.744 175.282 176.000 0.043 0.000 1.040 93 Q CA -0.570 55.267 55.803 0.056 0.000 0.834 93 Q CB 2.496 31.271 28.738 0.062 0.000 1.345 93 Q HN 0.247 nan 8.270 nan 0.000 0.414 94 G N 1.299 110.132 108.800 0.054 0.000 2.293 94 G HA2 0.027 3.987 3.960 -0.000 0.000 0.282 94 G HA3 0.027 3.987 3.960 -0.000 0.000 0.282 94 G C -1.702 173.244 174.900 0.076 0.000 1.299 94 G CA -0.635 44.481 45.100 0.027 0.000 1.018 94 G HN 0.817 nan 8.290 nan 0.000 0.478 95 H N -0.673 118.417 119.070 0.033 0.000 2.977 95 H HA 0.725 5.281 4.556 -0.000 0.000 0.350 95 H C -0.378 174.964 175.328 0.022 0.000 1.238 95 H CA -0.924 55.144 56.048 0.034 0.000 1.124 95 H CB 1.151 30.938 29.762 0.041 0.000 1.866 95 H HN 0.696 nan 8.280 nan 0.000 0.550 96 R N 0.145 120.738 120.500 0.156 0.000 2.582 96 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 96 R C 0.345 176.721 176.300 0.127 0.000 1.078 96 R CA 0.635 56.774 56.100 0.065 0.000 1.127 96 R CB 0.777 31.117 30.300 0.068 0.000 1.038 96 R HN 1.007 nan 8.270 nan 0.000 0.500 97 G N 1.334 110.111 108.800 -0.038 0.000 2.466 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.316 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.316 97 G C -1.453 173.355 174.900 -0.153 0.000 1.270 97 G CA -0.901 44.152 45.100 -0.078 0.000 0.982 97 G HN 0.578 nan 8.290 nan 0.000 0.506 98 W N 0.379 121.740 121.300 0.103 0.000 2.253 98 W HA 0.532 5.192 4.660 -0.000 0.000 0.322 98 W C 1.538 178.100 176.519 0.073 0.000 1.342 98 W CA -0.444 56.943 57.345 0.070 0.000 1.218 98 W CB 0.500 30.011 29.460 0.085 0.000 1.205 98 W HN 0.400 nan 8.180 nan 0.000 0.551 99 L N 3.921 125.272 121.223 0.214 0.000 2.628 99 L HA 0.207 4.547 4.340 -0.000 0.000 0.229 99 L C 0.066 177.018 176.870 0.136 0.000 1.137 99 L CA 0.029 54.912 54.840 0.071 0.000 0.909 99 L CB -0.486 41.533 42.059 -0.066 0.000 1.137 99 L HN 0.157 nan 8.230 nan 0.000 0.470 100 V N -0.847 119.189 119.914 0.202 0.000 2.876 100 V HA 0.218 4.338 4.120 -0.000 0.000 0.312 100 V C -0.902 175.258 176.094 0.112 0.000 1.085 100 V CA -0.863 61.511 62.300 0.124 0.000 0.945 100 V CB 2.833 34.701 31.823 0.076 0.000 1.017 100 V HN -0.057 nan 8.190 nan 0.000 0.428 101 D N 2.898 123.339 120.400 0.069 0.000 2.339 101 D HA 0.270 4.910 4.640 -0.000 0.000 0.256 101 D C 0.595 176.884 176.300 -0.018 0.000 1.214 101 D CA 0.350 54.382 54.000 0.053 0.000 0.877 101 D CB 0.913 41.747 40.800 0.056 0.000 1.111 101 D HN 0.427 nan 8.370 nan 0.000 0.478 102 L N 2.505 123.701 121.223 -0.044 0.000 2.575 102 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 102 L C 2.058 178.899 176.870 -0.048 0.000 1.075 102 L CA 0.461 55.228 54.840 -0.121 0.000 0.867 102 L CB 0.061 41.955 42.059 -0.275 0.000 1.097 102 L HN 0.479 nan 8.230 nan 0.000 0.485 103 T N -3.546 111.031 114.554 0.038 0.000 3.014 103 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 103 T C 1.303 176.018 174.700 0.025 0.000 1.060 103 T CA 0.449 62.594 62.100 0.075 0.000 1.040 103 T CB 0.528 69.543 68.868 0.245 0.000 0.971 103 T HN 0.366 nan 8.240 nan 0.000 0.497 104 G N 3.089 111.916 108.800 0.045 0.000 2.574 104 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.286 104 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.286 104 G C 0.495 175.458 174.900 0.105 0.000 1.212 104 G CA 0.391 45.522 45.100 0.051 0.000 0.979 104 G HN 0.815 nan 8.290 nan 0.000 0.557 105 E N -0.076 120.172 120.200 0.080 0.000 2.463 105 E HA 0.369 4.719 4.350 -0.000 0.000 0.193 105 E C 1.154 177.733 176.600 -0.036 0.000 1.041 105 E CA -0.315 56.115 56.400 0.051 0.000 0.879 105 E CB 0.275 30.028 29.700 0.088 0.000 0.997 105 E HN 0.416 nan 8.360 nan 0.000 0.478 106 L N 3.238 124.478 121.223 0.030 0.000 2.387 106 L HA 0.213 4.553 4.340 -0.000 0.000 0.267 106 L C -0.293 176.681 176.870 0.175 0.000 1.197 106 L CA -0.613 54.279 54.840 0.085 0.000 1.070 106 L CB 0.536 42.645 42.059 0.083 0.000 1.349 106 L HN 0.123 nan 8.230 nan 0.000 0.422 107 V N -0.234 119.730 119.914 0.084 0.000 2.994 107 V HA 0.881 5.001 4.120 -0.000 0.000 0.318 107 V C 0.816 176.955 176.094 0.075 0.000 1.085 107 V CA 0.044 62.410 62.300 0.109 0.000 0.998 107 V CB 1.437 33.310 31.823 0.083 0.000 1.063 107 V HN 0.731 nan 8.190 nan 0.000 0.447 108 G N 0.400 109.238 108.800 0.064 0.000 2.160 108 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 108 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 108 G C 0.086 174.974 174.900 -0.021 0.000 1.022 108 G CA 0.104 45.218 45.100 0.024 0.000 0.741 108 G HN 1.154 nan 8.290 nan 0.000 0.508 109 C N -0.219 119.047 119.300 -0.057 0.000 2.407 109 C HA 0.841 5.301 4.460 -0.000 0.000 0.366 109 C C 0.941 175.789 174.990 -0.235 0.000 1.213 109 C CA -0.240 58.689 59.018 -0.148 0.000 2.011 109 C CB 1.958 29.561 27.740 -0.229 0.000 2.306 109 C HN 0.507 nan 8.230 nan 0.000 0.527 110 S N 1.670 117.232 115.700 -0.230 0.000 2.060 110 S HA 0.272 4.742 4.470 -0.000 0.000 0.156 110 S C -2.750 171.753 174.600 -0.162 0.000 1.690 110 S CA -0.423 57.655 58.200 -0.203 0.000 1.238 110 S CB 0.066 63.150 63.200 -0.194 0.000 1.150 110 S HN 0.583 nan 8.310 nan 0.000 0.437 111 P HA -0.059 nan 4.420 nan 0.000 0.260 111 P C 0.188 177.420 177.300 -0.113 0.000 1.172 111 P CA 0.115 62.980 63.100 -0.392 0.000 0.760 111 P CB 0.358 31.477 31.700 -0.968 0.000 0.773 112 V N 5.723 125.603 119.914 -0.057 0.000 2.540 112 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 112 V C 1.202 177.288 176.094 -0.013 0.000 1.024 112 V CA 0.693 62.938 62.300 -0.091 0.000 1.105 112 V CB 0.801 32.459 31.823 -0.275 0.000 0.938 112 V HN 0.421 nan 8.190 nan 0.000 0.482 113 V N 6.261 126.186 119.914 0.018 0.000 3.307 113 V HA 0.661 4.781 4.120 -0.000 0.000 0.253 113 V C 0.731 176.834 176.094 0.015 0.000 1.149 113 V CA 1.213 63.525 62.300 0.019 0.000 1.112 113 V CB 0.234 32.057 31.823 0.001 0.000 0.777 113 V HN 1.363 nan 8.190 nan 0.000 0.464 114 A N -0.439 122.408 122.820 0.045 0.000 2.490 114 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 114 A C -1.187 176.476 177.584 0.132 0.000 1.047 114 A CA -0.345 51.726 52.037 0.057 0.000 0.632 114 A CB 1.061 20.067 19.000 0.011 0.000 1.323 114 A HN 0.232 nan 8.150 nan 0.000 0.448 115 E N -0.303 119.984 120.200 0.145 0.000 2.292 115 E HA 0.707 5.057 4.350 -0.000 0.000 0.272 115 E C -2.080 174.697 176.600 0.294 0.000 0.881 115 E CA -0.441 56.078 56.400 0.198 0.000 0.754 115 E CB 1.719 31.461 29.700 0.071 0.000 1.201 115 E HN 1.017 nan 8.360 nan 0.000 0.425 116 F N 2.308 122.358 119.950 0.167 0.000 2.650 116 F HA 0.457 4.984 4.527 -0.000 0.000 0.310 116 F C 0.455 176.342 175.800 0.145 0.000 1.112 116 F CA 0.319 58.382 58.000 0.106 0.000 0.986 116 F CB 1.923 40.936 39.000 0.021 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.599 110.926 108.800 -0.788 0.000 2.269 117 G HA2 0.116 4.076 3.960 -0.000 0.000 0.277 117 G HA3 0.116 4.076 3.960 -0.000 0.000 0.277 117 G C 1.185 175.901 174.900 -0.306 0.000 1.008 117 G CA 1.205 45.970 45.100 -0.559 0.000 0.774 117 G HN 2.428 nan 8.290 nan 0.000 0.511 118 G N -2.043 106.597 108.800 -0.266 0.000 2.157 118 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 118 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 118 G C 0.044 174.646 174.900 -0.498 0.000 0.979 118 G CA 0.713 45.603 45.100 -0.350 0.000 0.650 118 G HN 1.327 nan 8.290 nan 0.000 0.529 119 H N -0.276 118.729 119.070 -0.108 0.000 2.637 119 H HA 0.500 5.056 4.556 -0.000 0.000 0.363 119 H C 0.281 175.533 175.328 -0.127 0.000 1.131 119 H CA -0.666 55.241 56.048 -0.235 0.000 1.183 119 H CB 1.288 30.684 29.762 -0.610 0.000 1.637 119 H HN 0.218 nan 8.280 nan 0.000 0.531 120 R N 1.916 122.367 120.500 -0.082 0.000 2.349 120 R HA 0.310 4.650 4.340 -0.000 0.000 0.299 120 R C -0.854 175.365 176.300 -0.135 0.000 1.027 120 R CA -0.411 55.610 56.100 -0.131 0.000 0.958 120 R CB 0.869 30.891 30.300 -0.464 0.000 1.047 120 R HN 0.466 nan 8.270 nan 0.000 0.468 121 Y N 0.257 120.597 120.300 0.066 0.000 2.429 121 Y HA 0.457 5.007 4.550 -0.000 0.000 0.342 121 Y C 0.368 176.360 175.900 0.153 0.000 1.004 121 Y CA -0.754 57.436 58.100 0.150 0.000 1.075 121 Y CB 2.036 40.547 38.460 0.085 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.612 124.628 122.820 0.327 0.000 2.279 122 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 122 A C 0.101 177.739 177.584 0.091 0.000 1.108 122 A CA -0.424 51.743 52.037 0.217 0.000 0.830 122 A CB 0.217 19.283 19.000 0.110 0.000 1.106 122 A HN 0.777 nan 8.150 nan 0.000 0.493 123 S N 0.259 115.968 115.700 0.014 0.000 2.671 123 S HA 0.825 5.295 4.470 -0.000 0.000 0.272 123 S C 0.724 175.304 174.600 -0.033 0.000 1.174 123 S CA 0.170 58.357 58.200 -0.022 0.000 1.004 123 S CB 0.629 63.790 63.200 -0.065 0.000 1.077 123 S HN 2.699 nan 8.310 nan 0.000 0.553 124 G N -0.023 108.765 108.800 -0.019 0.000 2.472 124 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.205 124 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.205 124 G C -0.694 174.202 174.900 -0.005 0.000 1.270 124 G CA -0.201 44.892 45.100 -0.012 0.000 0.974 124 G HN 1.129 nan 8.290 nan 0.000 0.542 125 M N 0.267 119.862 119.600 -0.008 0.000 2.300 125 M HA 0.688 5.168 4.480 -0.000 0.000 0.348 125 M C -0.679 175.615 176.300 -0.010 0.000 1.151 125 M CA -0.825 54.470 55.300 -0.008 0.000 1.046 125 M CB 1.729 34.327 32.600 -0.004 0.000 1.647 125 M HN 0.618 nan 8.290 nan 0.000 0.451 126 V N 6.662 126.568 119.914 -0.013 0.000 2.407 126 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 126 V C -0.283 175.802 176.094 -0.014 0.000 1.018 126 V CA -0.596 61.696 62.300 -0.014 0.000 0.842 126 V CB 1.433 33.243 31.823 -0.021 0.000 0.996 126 V HN 0.794 nan 8.190 nan 0.000 0.426 127 I N 4.886 125.456 120.570 -0.000 0.000 2.331 127 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 127 I C -0.433 175.695 176.117 0.018 0.000 0.998 127 I CA -0.638 60.670 61.300 0.013 0.000 1.267 127 I CB 1.945 39.961 38.000 0.026 0.000 1.386 127 I HN 0.286 nan 8.210 nan 0.000 0.476 128 V N 6.127 126.050 119.914 0.014 0.000 2.328 128 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 128 V C 0.133 176.294 176.094 0.111 0.000 1.021 128 V CA -0.038 62.281 62.300 0.032 0.000 0.838 128 V CB 1.201 32.975 31.823 -0.082 0.000 0.999 128 V HN 0.889 nan 8.190 nan 0.000 0.447 129 T N 2.889 117.551 114.554 0.180 0.000 2.587 129 T HA 0.884 5.234 4.350 -0.000 0.000 0.282 129 T C -0.280 174.525 174.700 0.176 0.000 1.018 129 T CA 0.280 62.477 62.100 0.162 0.000 1.120 129 T CB 1.617 70.540 68.868 0.092 0.000 1.538 129 T HN 1.648 nan 8.240 nan 0.000 0.480 130 G N 1.060 109.911 108.800 0.085 0.000 2.406 130 G HA2 0.222 4.182 3.960 -0.000 0.000 0.680 130 G HA3 0.222 4.182 3.960 -0.000 0.000 0.680 130 G C -1.505 173.396 174.900 0.001 0.000 1.338 130 G CA -0.433 44.679 45.100 0.019 0.000 0.941 130 G HN 0.640 nan 8.290 nan 0.000 0.633 131 K N 0.455 120.838 120.400 -0.029 0.000 2.358 131 K HA 0.732 5.052 4.320 -0.000 0.000 0.260 131 K C 0.489 177.057 176.600 -0.053 0.000 0.956 131 K CA 0.186 56.458 56.287 -0.025 0.000 0.834 131 K CB 1.268 33.758 32.500 -0.017 0.000 1.102 131 K HN 1.903 nan 8.250 nan 0.000 0.431 132 G N 1.994 110.766 108.800 -0.047 0.000 2.336 132 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.286 132 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.286 132 G C -0.420 174.456 174.900 -0.040 0.000 1.269 132 G CA -0.641 44.421 45.100 -0.063 0.000 0.873 132 G HN 0.500 nan 8.290 nan 0.000 0.494 133 N N 0.160 118.833 118.700 -0.045 0.000 2.290 133 N HA 0.039 4.779 4.740 -0.000 0.000 0.179 133 N C 1.144 176.673 175.510 0.031 0.000 1.016 133 N CA 0.810 53.857 53.050 -0.006 0.000 0.871 133 N CB -0.128 38.357 38.487 -0.004 0.000 0.987 133 N HN 0.370 nan 8.380 nan 0.000 0.431 134 S N 0.724 116.413 115.700 -0.018 0.000 2.546 134 S HA 0.195 4.665 4.470 -0.000 0.000 0.290 134 S C 0.816 175.565 174.600 0.249 0.000 1.262 134 S CA -0.413 57.835 58.200 0.080 0.000 1.083 134 S CB 0.426 63.473 63.200 -0.255 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.676 111.688 108.800 0.354 0.000 2.380 135 G HA2 0.281 4.241 3.960 -0.000 0.000 0.262 135 G HA3 0.281 4.241 3.960 -0.000 0.000 0.262 135 G C 0.503 175.622 174.900 0.364 0.000 1.243 135 G CA -0.617 44.671 45.100 0.313 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.176 121.739 120.400 0.272 0.000 2.116 136 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 136 K C 2.745 179.377 176.600 0.052 0.000 1.052 136 K CA 1.283 57.668 56.287 0.163 0.000 0.952 136 K CB -0.310 32.278 32.500 0.146 0.000 0.729 136 K HN 0.471 nan 8.250 nan 0.000 0.446 137 T N 1.485 116.105 114.554 0.110 0.000 2.684 137 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 137 T C -1.028 173.776 174.700 0.173 0.000 1.036 137 T CA 1.475 63.660 62.100 0.142 0.000 1.148 137 T CB -0.873 68.102 68.868 0.179 0.000 0.863 137 T HN 0.126 nan 8.240 nan 0.000 0.436 138 P HA 0.002 nan 4.420 nan 0.000 0.218 138 P C 1.663 178.954 177.300 -0.015 0.000 1.149 138 P CA 0.463 63.654 63.100 0.152 0.000 0.817 138 P CB -0.112 31.757 31.700 0.281 0.000 0.785 139 L N 0.397 121.534 121.223 -0.143 0.000 2.056 139 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 139 L C 2.098 178.740 176.870 -0.380 0.000 1.078 139 L CA 2.093 56.687 54.840 -0.409 0.000 0.749 139 L CB -1.200 40.341 42.059 -0.862 0.000 0.901 139 L HN -0.056 nan 8.230 nan 0.000 0.433 140 V N -2.787 116.945 119.914 -0.304 0.000 2.407 140 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 140 V C 2.535 178.368 176.094 -0.434 0.000 1.055 140 V CA 1.487 63.577 62.300 -0.350 0.000 1.049 140 V CB -1.253 30.391 31.823 -0.299 0.000 0.662 140 V HN 0.446 nan 8.190 nan 0.000 0.455 141 H N 0.931 119.855 119.070 -0.243 0.000 2.389 141 H HA 0.130 4.686 4.556 -0.000 0.000 0.299 141 H C 2.500 177.593 175.328 -0.391 0.000 1.081 141 H CA 1.854 57.731 56.048 -0.283 0.000 1.345 141 H CB -0.136 29.597 29.762 -0.048 0.000 1.393 141 H HN 0.584 nan 8.280 nan 0.000 0.520 142 A N 0.875 123.571 122.820 -0.206 0.000 1.929 142 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 142 A C 2.432 179.769 177.584 -0.411 0.000 1.176 142 A CA 0.883 52.766 52.037 -0.258 0.000 0.628 142 A CB -0.569 18.294 19.000 -0.228 0.000 0.816 142 A HN 0.258 nan 8.150 nan 0.000 0.444 143 L N 0.002 120.950 121.223 -0.459 0.000 2.156 143 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 143 L C 2.352 178.870 176.870 -0.587 0.000 1.095 143 L CA 1.870 56.394 54.840 -0.526 0.000 0.770 143 L CB -0.885 40.898 42.059 -0.460 0.000 0.914 143 L HN 0.308 nan 8.230 nan 0.000 0.439 144 G N -1.288 107.094 108.800 -0.698 0.000 2.404 144 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 144 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 144 G C 1.508 175.936 174.900 -0.786 0.000 1.174 144 G CA 0.607 45.159 45.100 -0.913 0.000 0.780 144 G HN 0.392 nan 8.290 nan 0.000 0.537 145 E N 1.111 120.883 120.200 -0.714 0.000 2.072 145 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 145 E C 2.814 179.237 176.600 -0.295 0.000 0.985 145 E CA 1.144 57.404 56.400 -0.233 0.000 0.801 145 E CB -0.331 29.324 29.700 -0.074 0.000 0.750 145 E HN 0.267 nan 8.360 nan 0.000 0.452 146 A N 1.326 123.833 122.820 -0.522 0.000 1.877 146 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 146 A C 2.435 179.642 177.584 -0.629 0.000 1.186 146 A CA 1.249 52.783 52.037 -0.839 0.000 0.620 146 A CB -0.688 17.357 19.000 -1.591 0.000 0.822 146 A HN 0.303 nan 8.150 nan 0.000 0.443 147 L N -0.758 120.142 121.223 -0.539 0.000 2.291 147 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 147 L C 2.710 179.457 176.870 -0.205 0.000 1.120 147 L CA 0.720 55.349 54.840 -0.351 0.000 0.799 147 L CB -0.786 41.054 42.059 -0.364 0.000 0.925 147 L HN 0.500 nan 8.230 nan 0.000 0.446 148 G N -0.279 108.410 108.800 -0.186 0.000 2.422 148 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 148 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 148 G C 1.287 176.157 174.900 -0.050 0.000 1.146 148 G CA 0.865 45.919 45.100 -0.076 0.000 0.769 148 G HN 0.515 nan 8.290 nan 0.000 0.547 149 G N 0.536 109.300 108.800 -0.059 0.000 2.677 149 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.321 149 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.321 149 G C 1.267 176.174 174.900 0.012 0.000 1.181 149 G CA 1.036 46.131 45.100 -0.009 0.000 0.965 149 G HN 0.528 nan 8.290 nan 0.000 0.548 150 K N 1.403 121.814 120.400 0.018 0.000 2.296 150 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 150 K C 0.138 176.751 176.600 0.021 0.000 1.048 150 K CA 0.890 57.191 56.287 0.023 0.000 0.966 150 K CB 0.022 32.538 32.500 0.027 0.000 0.754 150 K HN 0.481 nan 8.250 nan 0.000 0.466 151 D N 1.144 121.554 120.400 0.016 0.000 2.277 151 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 151 D C -0.183 176.128 176.300 0.018 0.000 1.032 151 D CA -0.266 53.745 54.000 0.020 0.000 0.947 151 D CB 1.238 42.050 40.800 0.019 0.000 1.159 151 D HN -0.145 nan 8.370 nan 0.000 0.460 152 K N 0.315 120.714 120.400 -0.001 0.000 2.168 152 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 152 K C -0.348 176.225 176.600 -0.046 0.000 1.010 152 K CA -0.507 55.747 56.287 -0.054 0.000 0.929 152 K CB 0.619 33.040 32.500 -0.132 0.000 0.998 152 K HN 0.431 nan 8.250 nan 0.000 0.479 153 Y N -1.450 118.772 120.300 -0.129 0.000 2.457 153 Y HA 0.657 5.207 4.550 -0.000 0.000 0.333 153 Y C -0.582 175.188 175.900 -0.216 0.000 1.119 153 Y CA -1.464 56.537 58.100 -0.166 0.000 1.143 153 Y CB 0.991 39.362 38.460 -0.149 0.000 1.230 153 Y HN 0.481 nan 8.280 nan 0.000 0.469 154 A N 1.742 124.464 122.820 -0.164 0.000 2.301 154 A HA 0.675 4.995 4.320 -0.000 0.000 0.312 154 A C -0.567 176.984 177.584 -0.055 0.000 1.182 154 A CA -0.624 51.250 52.037 -0.271 0.000 0.826 154 A CB 0.309 19.089 19.000 -0.367 0.000 1.134 154 A HN 0.806 nan 8.150 nan 0.000 0.501 155 T N 2.061 116.566 114.554 -0.081 0.000 2.786 155 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 155 T C -0.561 174.132 174.700 -0.012 0.000 0.992 155 T CA -0.253 61.856 62.100 0.015 0.000 0.954 155 T CB 1.040 69.961 68.868 0.087 0.000 0.934 155 T HN 0.397 nan 8.240 nan 0.000 0.440 156 V N 5.156 125.082 119.914 0.019 0.000 2.370 156 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 156 V C 0.324 176.476 176.094 0.097 0.000 1.029 156 V CA -0.781 61.550 62.300 0.051 0.000 0.870 156 V CB 1.052 32.919 31.823 0.074 0.000 0.984 156 V HN 0.699 nan 8.190 nan 0.000 0.451 157 R N 4.066 124.576 120.500 0.016 0.000 2.460 157 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 157 R C -1.319 175.067 176.300 0.144 0.000 0.968 157 R CA -0.474 55.568 56.100 -0.096 0.000 0.889 157 R CB 1.900 31.762 30.300 -0.729 0.000 1.123 157 R HN 0.588 nan 8.270 nan 0.000 0.455 158 F N 0.109 120.120 119.950 0.102 0.000 2.615 158 F HA 0.367 4.894 4.527 -0.000 0.000 0.312 158 F C 0.287 176.137 175.800 0.083 0.000 1.119 158 F CA -0.371 57.634 58.000 0.009 0.000 0.979 158 F CB 1.960 40.657 39.000 -0.504 0.000 1.266 158 F HN 0.711 nan 8.300 nan 0.000 0.444 159 G N 3.215 111.563 108.800 -0.753 0.000 2.323 159 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.292 159 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.292 159 G C -0.513 174.160 174.900 -0.378 0.000 1.040 159 G CA 0.684 45.343 45.100 -0.734 0.000 0.942 159 G HN 0.736 nan 8.290 nan 0.000 0.506 160 E N -0.403 119.584 120.200 -0.354 0.000 2.266 160 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 160 E C -2.034 174.290 176.600 -0.460 0.000 0.879 160 E CA -2.291 53.796 56.400 -0.522 0.000 0.762 160 E CB 1.926 31.061 29.700 -0.941 0.000 1.199 160 E HN -0.013 nan 8.360 nan 0.000 0.422 161 P HA 0.123 nan 4.420 nan 0.000 0.228 161 P C -0.928 176.262 177.300 -0.183 0.000 1.748 161 P CA -0.040 62.944 63.100 -0.194 0.000 0.909 161 P CB -0.117 31.502 31.700 -0.135 0.000 1.882 162 L N 0.323 121.398 121.223 -0.246 0.000 2.301 162 L HA 0.388 4.728 4.340 -0.000 0.000 0.264 162 L C 0.819 177.736 176.870 0.078 0.000 1.016 162 L CA -1.130 53.642 54.840 -0.114 0.000 0.821 162 L CB 1.553 43.495 42.059 -0.195 0.000 1.346 162 L HN 0.027 nan 8.230 nan 0.000 0.429 163 S N -0.346 115.417 115.700 0.105 0.000 2.560 163 S HA 0.402 4.872 4.470 -0.000 0.000 0.284 163 S C 1.049 175.757 174.600 0.180 0.000 1.327 163 S CA 0.207 58.476 58.200 0.115 0.000 1.055 163 S CB 0.523 63.763 63.200 0.067 0.000 0.868 163 S HN 1.477 nan 8.310 nan 0.000 0.506 164 G N 1.230 110.104 108.800 0.124 0.000 2.189 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 164 G C -0.149 174.797 174.900 0.077 0.000 0.975 164 G CA 0.476 45.624 45.100 0.081 0.000 0.644 164 G HN 0.841 nan 8.290 nan 0.000 0.537 165 Y N 0.918 121.231 120.300 0.021 0.000 2.336 165 Y HA 0.407 4.957 4.550 -0.000 0.000 0.335 165 Y C 0.885 176.810 175.900 0.043 0.000 1.046 165 Y CA -0.216 57.901 58.100 0.029 0.000 1.198 165 Y CB 0.767 39.223 38.460 -0.008 0.000 1.182 165 Y HN 0.302 nan 8.280 nan 0.000 0.502 166 N N 1.045 119.848 118.700 0.172 0.000 2.518 166 N HA 0.057 4.797 4.740 -0.000 0.000 0.266 166 N C 0.361 176.028 175.510 0.261 0.000 1.196 166 N CA 0.323 53.497 53.050 0.207 0.000 0.947 166 N CB 0.828 39.447 38.487 0.220 0.000 1.098 166 N HN 0.675 nan 8.380 nan 0.000 0.450 167 T N -1.679 113.002 114.554 0.212 0.000 3.111 167 T HA 0.155 4.505 4.350 -0.000 0.000 0.284 167 T C -0.264 174.641 174.700 0.341 0.000 0.983 167 T CA -0.543 61.622 62.100 0.109 0.000 0.900 167 T CB -0.208 68.650 68.868 -0.016 0.000 1.132 167 T HN 0.451 nan 8.240 nan 0.000 0.531 168 D N 0.769 121.410 120.400 0.402 0.000 2.317 168 D HA 0.236 4.876 4.640 -0.000 0.000 0.234 168 D C 0.452 176.993 176.300 0.402 0.000 1.112 168 D CA -0.819 53.394 54.000 0.355 0.000 0.840 168 D CB 0.987 41.919 40.800 0.221 0.000 1.078 168 D HN 0.059 nan 8.370 nan 0.000 0.486 169 F N 4.923 125.041 119.950 0.281 0.000 2.120 169 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 169 F C 1.663 177.525 175.800 0.103 0.000 1.095 169 F CA 1.515 59.590 58.000 0.124 0.000 1.249 169 F CB 0.098 39.199 39.000 0.168 0.000 0.995 169 F HN 0.382 nan 8.300 nan 0.000 0.480 170 N N 0.087 118.922 118.700 0.225 0.000 2.244 170 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 170 N C 2.002 177.515 175.510 0.005 0.000 1.016 170 N CA 1.440 54.558 53.050 0.112 0.000 0.866 170 N CB -0.597 38.003 38.487 0.188 0.000 0.980 170 N HN 0.252 nan 8.380 nan 0.000 0.430 171 V N 0.869 120.808 119.914 0.042 0.000 2.548 171 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 171 V C 1.945 178.017 176.094 -0.036 0.000 1.055 171 V CA 0.893 63.211 62.300 0.030 0.000 1.065 171 V CB -0.615 31.259 31.823 0.085 0.000 0.681 171 V HN 0.132 nan 8.190 nan 0.000 0.462 172 F N 1.839 121.582 119.950 -0.344 0.000 2.069 172 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 172 F C 2.326 177.812 175.800 -0.523 0.000 1.113 172 F CA 2.215 59.872 58.000 -0.571 0.000 1.214 172 F CB -0.636 37.633 39.000 -1.219 0.000 0.978 172 F HN 0.119 nan 8.300 nan 0.000 0.474 173 V N -1.871 117.618 119.914 -0.708 0.000 2.759 173 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 173 V C 2.172 178.028 176.094 -0.397 0.000 1.080 173 V CA 2.165 64.072 62.300 -0.655 0.000 1.101 173 V CB -0.929 30.631 31.823 -0.439 0.000 0.698 173 V HN 0.448 nan 8.190 nan 0.000 0.477 174 D N 0.733 120.994 120.400 -0.233 0.000 2.097 174 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 174 D C 1.751 177.906 176.300 -0.242 0.000 0.984 174 D CA 1.742 55.678 54.000 -0.107 0.000 0.826 174 D CB -0.021 40.794 40.800 0.026 0.000 0.973 174 D HN 0.483 nan 8.370 nan 0.000 0.460 175 D N 0.497 120.761 120.400 -0.227 0.000 2.117 175 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 175 D C 2.291 178.420 176.300 -0.284 0.000 0.987 175 D CA 0.476 54.355 54.000 -0.201 0.000 0.829 175 D CB -0.214 40.512 40.800 -0.123 0.000 0.961 175 D HN 0.394 nan 8.370 nan 0.000 0.460 176 I N 1.104 121.409 120.570 -0.442 0.000 2.252 176 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 176 I C 2.516 178.407 176.117 -0.377 0.000 1.102 176 I CA 0.925 61.963 61.300 -0.438 0.000 1.385 176 I CB -0.244 37.377 38.000 -0.632 0.000 1.064 176 I HN -0.081 nan 8.210 nan 0.000 0.414 177 A N 1.012 123.536 122.820 -0.494 0.000 1.883 177 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 177 A C 2.448 179.721 177.584 -0.517 0.000 1.186 177 A CA 2.030 53.693 52.037 -0.624 0.000 0.624 177 A CB -0.721 17.600 19.000 -1.131 0.000 0.822 177 A HN 0.380 nan 8.150 nan 0.000 0.444 178 R N -0.357 119.855 120.500 -0.479 0.000 2.081 178 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 178 R C 2.266 178.504 176.300 -0.103 0.000 1.131 178 R CA 1.583 57.523 56.100 -0.267 0.000 0.960 178 R CB -0.460 29.733 30.300 -0.178 0.000 0.856 178 R HN 0.420 nan 8.270 nan 0.000 0.436 179 A N 0.999 123.774 122.820 -0.076 0.000 1.902 179 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 179 A C 2.238 179.877 177.584 0.091 0.000 1.181 179 A CA 1.709 53.784 52.037 0.064 0.000 0.623 179 A CB -0.453 18.545 19.000 -0.003 0.000 0.818 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 M N -0.914 118.701 119.600 0.025 0.000 2.296 180 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 180 M C 1.897 178.338 176.300 0.236 0.000 1.064 180 M CA 0.995 56.378 55.300 0.139 0.000 1.109 180 M CB -0.361 32.304 32.600 0.109 0.000 1.396 180 M HN 0.349 nan 8.290 nan 0.000 0.430 181 L N -0.545 120.752 121.223 0.124 0.000 2.240 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 181 L C 1.943 178.841 176.870 0.047 0.000 1.106 181 L CA 1.073 55.996 54.840 0.138 0.000 0.793 181 L CB -0.110 41.973 42.059 0.039 0.000 0.927 181 L HN 0.372 nan 8.230 nan 0.000 0.446 182 Q N -2.160 117.624 119.800 -0.026 0.000 2.214 182 Q HA 0.206 4.546 4.340 -0.000 0.000 0.229 182 Q C -0.386 175.312 176.000 -0.504 0.000 0.835 182 Q CA 0.042 55.686 55.803 -0.265 0.000 0.953 182 Q CB 1.091 29.578 28.738 -0.418 0.000 1.131 182 Q HN 0.414 nan 8.270 nan 0.000 0.501 183 H N -1.085 118.106 119.070 0.201 0.000 2.895 183 H HA 0.300 4.856 4.556 -0.000 0.000 0.373 183 H C 0.002 175.231 175.328 -0.164 0.000 1.174 183 H CA -0.538 55.553 56.048 0.072 0.000 1.144 183 H CB 1.843 31.601 29.762 -0.008 0.000 1.793 183 H HN -0.076 nan 8.280 nan 0.000 0.551 184 R N 0.868 121.049 120.500 -0.532 0.000 2.100 184 R HA 0.118 4.458 4.340 -0.000 0.000 0.220 184 R C -0.183 175.902 176.300 -0.358 0.000 1.091 184 R CA 0.637 56.145 56.100 -0.986 0.000 0.986 184 R CB 0.488 30.081 30.300 -1.178 0.000 0.888 184 R HN 0.225 nan 8.270 nan 0.000 0.444 185 V N 2.233 122.038 119.914 -0.182 0.000 2.378 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 185 V C -0.484 175.591 176.094 -0.030 0.000 1.016 185 V CA -0.589 61.647 62.300 -0.106 0.000 0.840 185 V CB 1.697 33.459 31.823 -0.102 0.000 0.994 185 V HN 0.096 nan 8.190 nan 0.000 0.431 186 I N 4.660 125.205 120.570 -0.041 0.000 2.545 186 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 186 I C -0.742 175.348 176.117 -0.046 0.000 1.040 186 I CA -0.988 60.303 61.300 -0.017 0.000 1.068 186 I CB 2.442 40.434 38.000 -0.014 0.000 1.251 186 I HN 0.247 nan 8.210 nan 0.000 0.424 187 V N 6.697 126.598 119.914 -0.021 0.000 2.448 187 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 187 V C -0.189 175.890 176.094 -0.025 0.000 1.025 187 V CA -0.443 61.808 62.300 -0.083 0.000 0.859 187 V CB 2.070 33.789 31.823 -0.172 0.000 0.988 187 V HN 0.469 nan 8.190 nan 0.000 0.431 188 I N 3.990 124.560 120.570 -0.000 0.000 2.354 188 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 188 I C -0.630 175.549 176.117 0.102 0.000 1.007 188 I CA -0.332 61.030 61.300 0.104 0.000 1.167 188 I CB 1.572 39.674 38.000 0.170 0.000 1.320 188 I HN 0.522 nan 8.210 nan 0.000 0.458 189 D N 5.941 126.423 120.400 0.137 0.000 2.396 189 D HA 0.254 4.894 4.640 -0.000 0.000 0.225 189 D C -0.347 176.076 176.300 0.204 0.000 1.121 189 D CA 0.464 54.556 54.000 0.154 0.000 0.853 189 D CB 0.810 41.736 40.800 0.211 0.000 1.043 189 D HN 0.499 nan 8.370 nan 0.000 0.500 190 S N 3.335 119.120 115.700 0.141 0.000 3.225 190 S HA -0.132 4.338 4.470 -0.000 0.000 0.812 190 S C 0.402 175.081 174.600 0.132 0.000 0.610 190 S CA -0.432 57.830 58.200 0.104 0.000 1.518 190 S CB -1.120 62.111 63.200 0.050 0.000 1.023 190 S HN 0.602 nan 8.310 nan 0.000 0.891 191 L N 3.302 124.602 121.223 0.129 0.000 2.611 191 L HA 0.175 4.515 4.340 -0.000 0.000 0.229 191 L C 1.465 178.415 176.870 0.133 0.000 1.137 191 L CA 0.168 55.110 54.840 0.169 0.000 0.901 191 L CB -0.156 41.995 42.059 0.152 0.000 1.098 191 L HN 0.640 nan 8.230 nan 0.000 0.456 192 K N 0.185 120.626 120.400 0.068 0.000 2.188 192 K HA -0.069 4.251 4.320 -0.000 0.000 0.246 192 K C 0.658 177.273 176.600 0.025 0.000 1.026 192 K CA 0.307 56.607 56.287 0.022 0.000 0.871 192 K CB 0.486 32.963 32.500 -0.037 0.000 1.042 192 K HN 0.121 nan 8.250 nan 0.000 0.509 193 N N -1.817 116.885 118.700 0.003 0.000 3.078 193 N HA -0.272 4.468 4.740 -0.000 0.000 0.221 193 N C 0.257 175.849 175.510 0.136 0.000 0.163 193 N CA 1.693 54.761 53.050 0.029 0.000 3.866 193 N CB -1.642 36.802 38.487 -0.071 0.000 1.005 193 N HN 0.471 nan 8.380 nan 0.000 0.246 194 V N 3.217 123.283 119.914 0.254 0.000 3.096 194 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 194 V C 1.390 177.586 176.094 0.170 0.000 1.088 194 V CA 0.161 62.620 62.300 0.266 0.000 1.129 194 V CB -0.103 31.969 31.823 0.415 0.000 1.014 194 V HN 0.398 nan 8.190 nan 0.000 0.486 208 S N 5.766 121.430 115.700 -0.060 0.000 2.584 208 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 208 S C 1.186 175.757 174.600 -0.049 0.000 1.346 208 S CA -0.206 57.939 58.200 -0.092 0.000 1.018 208 S CB 1.234 64.321 63.200 -0.189 0.000 0.899 208 S HN 0.689 nan 8.310 nan 0.000 0.542 209 R N 1.286 121.766 120.500 -0.034 0.000 2.096 209 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 209 R C 2.547 178.894 176.300 0.079 0.000 1.127 209 R CA 1.363 57.487 56.100 0.041 0.000 0.968 209 R CB -1.120 29.196 30.300 0.026 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.685 109.465 108.800 -0.032 0.000 2.421 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 210 G C 1.544 176.450 174.900 0.010 0.000 1.171 210 G CA 0.791 45.894 45.100 0.005 0.000 0.775 210 G HN 0.409 nan 8.290 nan 0.000 0.543 211 A N 0.229 122.884 122.820 -0.276 0.000 1.902 211 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 211 A C 2.188 179.862 177.584 0.149 0.000 1.181 211 A CA 1.617 53.636 52.037 -0.030 0.000 0.623 211 A CB -0.541 18.404 19.000 -0.092 0.000 0.818 211 A HN 0.395 nan 8.150 nan 0.000 0.443 212 F N 1.108 121.062 119.950 0.007 0.000 2.146 212 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 212 F C 1.785 177.619 175.800 0.057 0.000 1.096 212 F CA 1.887 59.906 58.000 0.033 0.000 1.275 212 F CB -0.120 38.887 39.000 0.011 0.000 1.008 212 F HN 0.227 nan 8.300 nan 0.000 0.480 213 D N 0.457 120.931 120.400 0.125 0.000 2.097 213 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 213 D C 2.530 178.828 176.300 -0.003 0.000 0.989 213 D CA 1.026 55.055 54.000 0.049 0.000 0.827 213 D CB -0.687 40.189 40.800 0.127 0.000 0.966 213 D HN 0.237 nan 8.370 nan 0.000 0.456 214 L N 0.992 122.268 121.223 0.089 0.000 2.012 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 214 L C 2.278 179.154 176.870 0.009 0.000 1.073 214 L CA 1.329 56.218 54.840 0.082 0.000 0.748 214 L CB -0.822 41.382 42.059 0.241 0.000 0.891 214 L HN 0.074 nan 8.230 nan 0.000 0.431 215 L N 0.326 121.541 121.223 -0.013 0.000 2.079 215 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 215 L C 2.573 179.362 176.870 -0.135 0.000 1.081 215 L CA 2.299 57.101 54.840 -0.063 0.000 0.752 215 L CB -0.625 41.382 42.059 -0.087 0.000 0.896 215 L HN 0.526 nan 8.230 nan 0.000 0.433 216 S N -3.176 112.389 115.700 -0.226 0.000 2.556 216 S HA 0.106 4.576 4.470 -0.000 0.000 0.216 216 S C 1.157 175.699 174.600 -0.097 0.000 0.970 216 S CA 0.138 58.218 58.200 -0.199 0.000 0.912 216 S CB -0.119 62.883 63.200 -0.330 0.000 0.790 216 S HN 0.434 nan 8.310 nan 0.000 0.504 217 D N 1.433 121.791 120.400 -0.070 0.000 2.463 217 D HA 0.262 4.902 4.640 -0.000 0.000 0.237 217 D C 1.701 177.982 176.300 -0.031 0.000 1.013 217 D CA 0.064 54.042 54.000 -0.036 0.000 0.910 217 D CB -0.281 40.499 40.800 -0.035 0.000 1.080 217 D HN 0.321 nan 8.370 nan 0.000 0.498 218 I N 1.524 122.068 120.570 -0.042 0.000 2.194 218 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 218 I C 2.109 178.222 176.117 -0.006 0.000 1.093 218 I CA 1.733 63.009 61.300 -0.041 0.000 1.355 218 I CB -0.051 37.920 38.000 -0.047 0.000 1.046 218 I HN 0.009 nan 8.210 nan 0.000 0.413 219 G N -0.172 108.626 108.800 -0.003 0.000 2.421 219 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 219 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 219 G C 1.717 176.637 174.900 0.033 0.000 1.171 219 G CA 0.730 45.835 45.100 0.008 0.000 0.775 219 G HN 0.569 nan 8.290 nan 0.000 0.543 220 A N 0.372 123.218 122.820 0.045 0.000 1.930 220 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 220 A C 2.462 180.149 177.584 0.172 0.000 1.175 220 A CA 1.662 53.751 52.037 0.087 0.000 0.627 220 A CB -0.316 18.735 19.000 0.085 0.000 0.815 220 A HN 0.389 nan 8.150 nan 0.000 0.443 221 M N -0.475 119.219 119.600 0.157 0.000 2.086 221 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 221 M C 2.564 179.126 176.300 0.437 0.000 1.067 221 M CA 1.575 57.045 55.300 0.283 0.000 1.116 221 M CB -0.423 32.161 32.600 -0.027 0.000 1.348 221 M HN 0.462 nan 8.290 nan 0.000 0.407 222 A N 0.330 123.280 122.820 0.217 0.000 1.877 222 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 222 A C 2.365 180.031 177.584 0.137 0.000 1.186 222 A CA 1.932 54.079 52.037 0.183 0.000 0.620 222 A CB -1.039 18.010 19.000 0.082 0.000 0.822 222 A HN 0.501 nan 8.150 nan 0.000 0.443 223 A N -0.707 122.156 122.820 0.071 0.000 1.972 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 223 A C 2.412 179.966 177.584 -0.051 0.000 1.169 223 A CA 2.026 54.036 52.037 -0.045 0.000 0.635 223 A CB -0.748 18.214 19.000 -0.064 0.000 0.810 223 A HN 0.443 nan 8.150 nan 0.000 0.446 224 S N -0.916 114.862 115.700 0.130 0.000 2.383 224 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 224 S C 2.088 176.811 174.600 0.204 0.000 1.026 224 S CA 1.545 59.864 58.200 0.198 0.000 0.981 224 S CB -0.229 63.115 63.200 0.239 0.000 0.818 224 S HN 0.654 nan 8.310 nan 0.000 0.472 225 R N 0.877 121.461 120.500 0.141 0.000 2.119 225 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 225 R C 1.303 177.800 176.300 0.330 0.000 1.088 225 R CA 1.385 57.541 56.100 0.093 0.000 0.984 225 R CB -0.425 30.005 30.300 0.216 0.000 0.884 225 R HN 0.400 nan 8.270 nan 0.000 0.447 226 G N -0.890 108.045 108.800 0.226 0.000 2.134 226 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 226 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 226 G C 0.204 175.249 174.900 0.241 0.000 0.993 226 G CA 0.095 45.309 45.100 0.189 0.000 0.669 226 G HN 0.589 nan 8.290 nan 0.000 0.519 227 C N -0.939 118.489 119.300 0.215 0.000 2.349 227 C HA 0.922 5.382 4.460 -0.000 0.000 0.361 227 C C 0.690 175.690 174.990 0.016 0.000 1.189 227 C CA -0.929 58.130 59.018 0.068 0.000 2.155 227 C CB 1.808 29.628 27.740 0.134 0.000 2.336 227 C HN 1.051 nan 8.230 nan 0.000 0.540 228 V N 1.946 121.836 119.914 -0.039 0.000 2.495 228 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 228 V C -0.666 175.402 176.094 -0.043 0.000 1.031 228 V CA -0.250 62.029 62.300 -0.036 0.000 0.871 228 V CB 1.820 33.612 31.823 -0.052 0.000 0.988 228 V HN 0.910 nan 8.190 nan 0.000 0.432 229 V N 8.335 128.231 119.914 -0.030 0.000 2.334 229 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 229 V C -0.012 176.053 176.094 -0.047 0.000 1.016 229 V CA -0.333 61.945 62.300 -0.036 0.000 0.832 229 V CB 1.380 33.190 31.823 -0.022 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.936 125.459 120.570 -0.077 0.000 2.307 230 I HA 0.615 4.785 4.170 -0.000 0.000 0.287 230 I C 0.504 176.575 176.117 -0.077 0.000 1.054 230 I CA -0.106 61.132 61.300 -0.102 0.000 1.218 230 I CB 1.127 39.017 38.000 -0.183 0.000 1.398 230 I HN 0.635 nan 8.210 nan 0.000 0.475 231 A N 4.918 127.718 122.820 -0.034 0.000 2.318 231 A HA 0.691 5.011 4.320 -0.000 0.000 0.324 231 A C 0.148 177.739 177.584 0.010 0.000 1.170 231 A CA -0.540 51.502 52.037 0.010 0.000 0.810 231 A CB 0.977 20.011 19.000 0.057 0.000 1.198 231 A HN 0.680 nan 8.150 nan 0.000 0.484 232 S N 1.535 117.248 115.700 0.021 0.000 2.562 232 S HA 0.661 5.131 4.470 -0.000 0.000 0.275 232 S C -0.618 174.019 174.600 0.061 0.000 1.281 232 S CA -0.465 57.755 58.200 0.032 0.000 1.045 232 S CB 1.141 64.361 63.200 0.033 0.000 0.962 232 S HN 1.453 nan 8.310 nan 0.000 0.503 233 L N 2.381 123.644 121.223 0.067 0.000 2.555 233 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 233 L C -1.676 175.234 176.870 0.066 0.000 0.972 233 L CA -0.442 54.438 54.840 0.067 0.000 0.876 233 L CB 1.339 43.438 42.059 0.067 0.000 1.216 233 L HN 0.765 nan 8.230 nan 0.000 0.415 234 N N 6.379 125.112 118.700 0.055 0.000 2.444 234 N HA 0.473 5.213 4.740 -0.000 0.000 0.271 234 N C -2.178 173.354 175.510 0.037 0.000 1.069 234 N CA -1.182 51.898 53.050 0.049 0.000 0.965 234 N CB 1.148 39.658 38.487 0.038 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.014 nan 4.420 nan 0.000 0.261 235 P C 0.163 177.473 177.300 0.017 0.000 1.650 235 P CA 0.048 63.164 63.100 0.026 0.000 0.846 235 P CB -0.174 31.540 31.700 0.023 0.000 1.758 236 T N -0.015 114.548 114.554 0.015 0.000 2.217 236 T HA -0.210 4.140 4.350 -0.000 0.000 0.206 236 T C 1.015 175.718 174.700 0.004 0.000 1.634 236 T CA 1.459 63.563 62.100 0.007 0.000 1.183 236 T CB -1.047 67.822 68.868 0.001 0.000 0.861 236 T HN 0.364 nan 8.240 nan 0.000 0.392 237 S N 1.626 117.328 115.700 0.004 0.000 2.593 237 S HA -0.043 4.427 4.470 -0.000 0.000 0.300 237 S C 0.627 175.230 174.600 0.005 0.000 1.267 237 S CA -0.076 58.126 58.200 0.003 0.000 1.065 237 S CB -0.370 62.832 63.200 0.004 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.104 121.805 118.700 0.003 0.000 2.378 238 N HA 0.046 4.786 4.740 -0.000 0.000 0.243 238 N C -1.015 174.497 175.510 0.004 0.000 1.137 238 N CA -0.167 52.885 53.050 0.003 0.000 0.862 238 N CB 0.198 38.685 38.487 0.000 0.000 1.116 238 N HN 0.609 nan 8.380 nan 0.000 0.499 239 D N 1.498 121.901 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 239 D C 1.221 177.526 176.300 0.008 0.000 1.190 239 D CA -0.494 53.510 54.000 0.005 0.000 0.867 239 D CB 0.568 41.371 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.668 124.072 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 -0.000 0.000 0.213 240 D C 1.192 177.500 176.300 0.012 0.000 0.982 240 D CA 0.927 54.932 54.000 0.009 0.000 0.931 240 D CB 0.024 40.828 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.210 121.618 120.400 0.013 0.000 2.262 241 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 241 K C 2.430 179.044 176.600 0.023 0.000 1.049 241 K CA 0.798 57.095 56.287 0.016 0.000 0.979 241 K CB -0.316 32.192 32.500 0.012 0.000 0.773 241 K HN 0.409 nan 8.250 nan 0.000 0.474 242 I N -2.445 118.138 120.570 0.023 0.000 4.035 242 I HA 0.113 4.283 4.170 -0.000 0.000 0.321 242 I C 1.367 177.502 176.117 0.029 0.000 1.289 242 I CA -0.265 61.053 61.300 0.030 0.000 1.236 242 I CB 0.525 38.542 38.000 0.028 0.000 1.076 242 I HN -0.194 nan 8.210 nan 0.000 0.418 243 V N 1.684 121.611 119.914 0.022 0.000 2.626 243 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 243 V C 2.489 178.597 176.094 0.023 0.000 1.067 243 V CA 2.020 64.332 62.300 0.020 0.000 1.081 243 V CB -0.684 31.148 31.823 0.014 0.000 0.686 243 V HN 0.426 nan 8.190 nan 0.000 0.468 244 E N -0.070 120.145 120.200 0.025 0.000 2.318 244 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 244 E C 1.740 178.361 176.600 0.036 0.000 0.998 244 E CA 0.298 56.714 56.400 0.027 0.000 0.859 244 E CB -0.069 29.646 29.700 0.025 0.000 0.812 244 E HN 0.437 nan 8.360 nan 0.000 0.492 245 L N -0.576 120.672 121.223 0.042 0.000 2.313 245 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 245 L C 1.664 178.564 176.870 0.050 0.000 1.119 245 L CA 1.045 55.918 54.840 0.055 0.000 0.809 245 L CB -0.042 42.055 42.059 0.064 0.000 0.933 245 L HN 0.023 nan 8.230 nan 0.000 0.449 246 V N -0.552 119.387 119.914 0.041 0.000 2.446 246 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 246 V C 2.396 178.510 176.094 0.033 0.000 1.039 246 V CA 1.475 63.798 62.300 0.039 0.000 1.045 246 V CB -0.510 31.334 31.823 0.036 0.000 0.681 246 V HN 0.393 nan 8.190 nan 0.000 0.459 247 K N -0.058 120.359 120.400 0.028 0.000 2.288 247 K HA -0.167 4.153 4.320 -0.000 0.000 0.201 247 K C 2.075 178.689 176.600 0.023 0.000 1.048 247 K CA 1.178 57.478 56.287 0.023 0.000 0.956 247 K CB 0.049 32.560 32.500 0.019 0.000 0.746 247 K HN 0.370 nan 8.250 nan 0.000 0.461 248 E N 1.374 121.591 120.200 0.028 0.000 2.051 248 E HA -0.037 4.313 4.350 -0.000 0.000 0.189 248 E C 1.826 178.439 176.600 0.022 0.000 0.979 248 E CA 1.243 57.660 56.400 0.029 0.000 0.803 248 E CB -0.139 29.586 29.700 0.042 0.000 0.761 248 E HN 0.189 nan 8.360 nan 0.000 0.451 249 A N 0.136 122.971 122.820 0.026 0.000 1.908 249 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 249 A C 2.438 180.031 177.584 0.014 0.000 1.181 249 A CA 2.148 54.196 52.037 0.018 0.000 0.627 249 A CB -0.855 18.164 19.000 0.031 0.000 0.818 249 A HN 0.306 nan 8.150 nan 0.000 0.445 250 S N -1.006 114.705 115.700 0.020 0.000 2.368 250 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 250 S C 2.093 176.698 174.600 0.007 0.000 1.029 250 S CA 1.282 59.492 58.200 0.016 0.000 0.988 250 S CB -0.313 62.900 63.200 0.021 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.962 121.467 120.500 0.008 0.000 2.062 251 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 251 R C 1.709 178.008 176.300 -0.002 0.000 1.136 251 R CA 1.741 57.843 56.100 0.003 0.000 0.948 251 R CB -0.195 30.109 30.300 0.007 0.000 0.845 251 R HN 0.295 nan 8.270 nan 0.000 0.430 252 S N 0.047 115.747 115.700 0.001 0.000 2.505 252 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 252 S C 0.734 175.327 174.600 -0.011 0.000 1.018 252 S CA -0.248 57.950 58.200 -0.003 0.000 0.911 252 S CB 0.468 63.670 63.200 0.004 0.000 0.818 252 S HN 0.371 nan 8.310 nan 0.000 0.497 253 N N 1.400 120.092 118.700 -0.013 0.000 2.205 253 N HA 0.221 4.961 4.740 -0.000 0.000 0.201 253 N C -0.524 174.977 175.510 -0.015 0.000 1.128 253 N CA 0.144 53.181 53.050 -0.022 0.000 0.867 253 N CB 0.737 39.204 38.487 -0.033 0.000 0.996 253 N HN 0.129 nan 8.380 nan 0.000 0.503 254 S N -0.532 115.160 115.700 -0.013 0.000 2.501 254 S HA 0.308 4.778 4.470 -0.000 0.000 0.301 254 S C 1.088 175.673 174.600 -0.025 0.000 1.096 254 S CA -0.539 57.653 58.200 -0.014 0.000 1.063 254 S CB 2.427 65.623 63.200 -0.007 0.000 1.042 254 S HN 0.050 nan 8.310 nan 0.000 0.494 255 T N 1.761 116.298 114.554 -0.029 0.000 2.937 255 T HA 0.125 4.475 4.350 -0.000 0.000 0.260 255 T C 0.493 175.159 174.700 -0.057 0.000 1.051 255 T CA 0.683 62.754 62.100 -0.048 0.000 1.141 255 T CB 0.109 68.948 68.868 -0.049 0.000 0.879 255 T HN 0.491 nan 8.240 nan 0.000 0.459 256 S N -0.171 115.507 115.700 -0.036 0.000 2.588 256 S HA 0.712 5.182 4.470 -0.000 0.000 0.275 256 S C -1.497 173.093 174.600 -0.017 0.000 1.130 256 S CA -0.774 57.407 58.200 -0.033 0.000 0.855 256 S CB 2.273 65.470 63.200 -0.006 0.000 1.116 256 S HN 0.214 nan 8.310 nan 0.000 0.472 257 L N 2.074 123.286 121.223 -0.019 0.000 2.408 257 L HA 0.742 5.082 4.340 -0.000 0.000 0.268 257 L C -1.712 175.162 176.870 0.007 0.000 0.986 257 L CA -0.710 54.129 54.840 -0.002 0.000 0.820 257 L CB 1.814 43.871 42.059 -0.003 0.000 1.303 257 L HN 0.473 nan 8.230 nan 0.000 0.411 258 V N 5.545 125.482 119.914 0.039 0.000 2.409 258 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 258 V C -0.213 176.010 176.094 0.217 0.000 1.017 258 V CA -0.441 61.910 62.300 0.084 0.000 0.841 258 V CB 1.610 33.439 31.823 0.009 0.000 1.003 258 V HN 0.585 nan 8.190 nan 0.000 0.426 259 I N 2.276 122.988 120.570 0.238 0.000 2.569 259 I HA 0.840 5.010 4.170 -0.000 0.000 0.296 259 I C 0.394 176.588 176.117 0.129 0.000 1.028 259 I CA -0.509 60.920 61.300 0.215 0.000 1.082 259 I CB 2.452 40.493 38.000 0.068 0.000 1.264 259 I HN 0.556 nan 8.210 nan 0.000 0.429 260 S N 3.126 118.709 115.700 -0.194 0.000 2.593 260 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 260 S C 0.317 174.687 174.600 -0.383 0.000 1.334 260 S CA 0.019 57.765 58.200 -0.757 0.000 1.015 260 S CB 1.139 63.725 63.200 -1.024 0.000 0.912 260 S HN 0.917 nan 8.310 nan 0.000 0.541 261 T N -1.941 112.377 114.554 -0.394 0.000 2.804 261 T HA 0.463 4.813 4.350 -0.000 0.000 0.272 261 T C 0.090 174.673 174.700 -0.194 0.000 0.986 261 T CA -0.269 61.702 62.100 -0.215 0.000 0.999 261 T CB 0.661 69.439 68.868 -0.151 0.000 1.307 261 T HN 0.580 nan 8.240 nan 0.000 0.586 262 D N -0.458 119.869 120.400 -0.123 0.000 2.349 262 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 262 D C 0.378 176.626 176.300 -0.086 0.000 1.029 262 D CA -0.054 53.889 54.000 -0.096 0.000 0.879 262 D CB -0.482 40.281 40.800 -0.063 0.000 0.906 262 D HN 0.305 nan 8.370 nan 0.000 0.528 263 V N 1.697 121.553 119.914 -0.097 0.000 2.394 263 V HA 0.104 4.224 4.120 -0.000 0.000 0.282 263 V C 0.042 176.079 176.094 -0.095 0.000 1.031 263 V CA -1.011 61.247 62.300 -0.070 0.000 0.881 263 V CB 1.478 33.274 31.823 -0.044 0.000 0.982 263 V HN 0.016 nan 8.190 nan 0.000 0.451 264 D N 4.006 124.372 120.400 -0.057 0.000 2.487 264 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 264 D C 1.267 177.553 176.300 -0.023 0.000 1.154 264 D CA 1.711 55.685 54.000 -0.043 0.000 0.876 264 D CB 1.202 42.008 40.800 0.010 0.000 1.161 264 D HN 0.998 nan 8.370 nan 0.000 0.478 265 G N 2.726 111.504 108.800 -0.037 0.000 2.205 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 265 G C 0.377 175.311 174.900 0.056 0.000 0.980 265 G CA 0.439 45.565 45.100 0.043 0.000 0.632 265 G HN 0.593 nan 8.290 nan 0.000 0.533 266 E N -0.344 119.796 120.200 -0.101 0.000 2.216 266 E HA 0.560 4.910 4.350 -0.000 0.000 0.279 266 E C -0.603 175.856 176.600 -0.234 0.000 0.997 266 E CA -1.039 55.334 56.400 -0.046 0.000 0.817 266 E CB 0.651 30.325 29.700 -0.043 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.817 123.099 121.300 -0.030 0.000 2.950 267 W HA 0.348 5.008 4.660 -0.000 0.000 0.340 267 W C -0.557 175.924 176.519 -0.063 0.000 1.139 267 W CA -0.641 56.678 57.345 -0.042 0.000 1.188 267 W CB 1.589 31.021 29.460 -0.046 0.000 1.426 267 W HN 0.406 nan 8.180 nan 0.000 0.531 268 Q N 1.172 121.064 119.800 0.153 0.000 2.333 268 Q HA 0.649 4.989 4.340 -0.000 0.000 0.267 268 Q C -1.403 174.574 176.000 -0.038 0.000 1.012 268 Q CA -0.603 55.207 55.803 0.012 0.000 0.824 268 Q CB 1.966 30.698 28.738 -0.010 0.000 1.290 268 Q HN 0.380 nan 8.270 nan 0.000 0.449 269 V N 5.129 124.907 119.914 -0.227 0.000 2.370 269 V HA 0.384 4.504 4.120 -0.000 0.000 0.283 269 V C -0.697 175.254 176.094 -0.238 0.000 1.023 269 V CA -0.758 61.372 62.300 -0.283 0.000 0.857 269 V CB 1.306 32.761 31.823 -0.614 0.000 0.985 269 V HN 0.646 nan 8.190 nan 0.000 0.443 270 L N 4.769 125.918 121.223 -0.123 0.000 2.305 270 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 270 L C 0.131 176.945 176.870 -0.094 0.000 1.013 270 L CA 0.116 54.898 54.840 -0.095 0.000 0.819 270 L CB 1.464 43.487 42.059 -0.060 0.000 1.227 270 L HN 0.800 nan 8.230 nan 0.000 0.417 271 T N 2.888 117.372 114.554 -0.117 0.000 2.861 271 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 271 T C -0.148 174.421 174.700 -0.219 0.000 1.003 271 T CA -0.788 61.221 62.100 -0.152 0.000 0.977 271 T CB 1.406 70.180 68.868 -0.157 0.000 0.996 271 T HN 0.573 nan 8.240 nan 0.000 0.448 272 R N 3.260 123.634 120.500 -0.210 0.000 2.210 272 R HA 0.287 4.627 4.340 -0.000 0.000 0.338 272 R C 1.569 177.642 176.300 -0.379 0.000 1.062 272 R CA -0.054 55.910 56.100 -0.226 0.000 0.902 272 R CB 0.641 30.854 30.300 -0.145 0.000 1.050 272 R HN 0.911 nan 8.270 nan 0.000 0.461 273 T N -0.773 113.487 114.554 -0.490 0.000 3.113 273 T HA 0.197 4.547 4.350 -0.000 0.000 0.256 273 T C 0.901 175.347 174.700 -0.422 0.000 1.131 273 T CA 0.301 61.930 62.100 -0.784 0.000 1.074 273 T CB 0.330 68.665 68.868 -0.888 0.000 0.944 273 T HN 0.701 nan 8.240 nan 0.000 0.516 274 G N 0.396 109.052 108.800 -0.241 0.000 2.336 274 G HA2 0.242 4.202 3.960 -0.000 0.000 0.300 274 G HA3 0.242 4.202 3.960 -0.000 0.000 0.300 274 G C -1.657 173.198 174.900 -0.075 0.000 1.375 274 G CA -0.984 44.034 45.100 -0.136 0.000 0.885 274 G HN 0.288 nan 8.290 nan 0.000 0.599 275 E N 0.146 120.320 120.200 -0.043 0.000 2.491 275 E HA 0.363 4.713 4.350 -0.000 0.000 0.250 275 E C 1.499 178.103 176.600 0.007 0.000 1.061 275 E CA 1.386 57.780 56.400 -0.009 0.000 0.942 275 E CB -0.304 29.401 29.700 0.009 0.000 0.957 275 E HN 2.199 nan 8.360 nan 0.000 0.480 276 G N 3.573 112.383 108.800 0.017 0.000 2.189 276 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G C 0.023 174.940 174.900 0.029 0.000 0.975 276 G CA 0.425 45.547 45.100 0.037 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.140 121.367 121.223 0.008 0.000 2.469 277 L HA 0.515 4.855 4.340 -0.000 0.000 0.253 277 L C 1.197 178.065 176.870 -0.003 0.000 1.143 277 L CA -0.490 54.363 54.840 0.021 0.000 0.804 277 L CB 0.254 42.319 42.059 0.010 0.000 1.214 277 L HN 0.344 nan 8.230 nan 0.000 0.476 278 Q N 0.341 120.151 119.800 0.016 0.000 2.373 278 Q HA 0.229 4.569 4.340 -0.000 0.000 0.255 278 Q C -0.259 175.705 176.000 -0.060 0.000 0.980 278 Q CA -0.102 55.700 55.803 -0.003 0.000 0.882 278 Q CB 0.711 29.470 28.738 0.035 0.000 1.249 278 Q HN 0.278 nan 8.270 nan 0.000 0.438 279 R N 2.974 123.441 120.500 -0.055 0.000 2.221 279 R HA 0.315 4.655 4.340 -0.000 0.000 0.327 279 R C -0.954 175.307 176.300 -0.065 0.000 1.033 279 R CA -0.211 55.839 56.100 -0.084 0.000 0.887 279 R CB 0.294 30.556 30.300 -0.062 0.000 1.057 279 R HN 0.549 nan 8.270 nan 0.000 0.455 280 L N 2.263 123.431 121.223 -0.091 0.000 2.387 280 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 280 L C 0.339 177.186 176.870 -0.037 0.000 1.059 280 L CA -0.719 54.098 54.840 -0.038 0.000 0.801 280 L CB 1.905 43.955 42.059 -0.015 0.000 1.223 280 L HN 0.622 nan 8.230 nan 0.000 0.456 281 T N 0.348 114.901 114.554 -0.002 0.000 2.956 281 T HA 0.525 4.875 4.350 -0.000 0.000 0.312 281 T C -1.327 173.383 174.700 0.017 0.000 1.151 281 T CA -0.501 61.577 62.100 -0.036 0.000 1.024 281 T CB 0.930 69.776 68.868 -0.036 0.000 1.140 281 T HN 0.870 nan 8.240 nan 0.000 0.473 282 H N 0.609 119.605 119.070 -0.123 0.000 3.017 282 H HA 0.618 5.174 4.556 -0.000 0.000 0.346 282 H C -1.503 173.765 175.328 -0.100 0.000 1.286 282 H CA -0.752 55.197 56.048 -0.164 0.000 1.120 282 H CB 1.315 30.784 29.762 -0.488 0.000 1.860 282 H HN 0.539 nan 8.280 nan 0.000 0.542 283 T N 1.669 116.268 114.554 0.075 0.000 2.945 283 T HA 0.488 4.838 4.350 -0.000 0.000 0.286 283 T C -0.541 174.268 174.700 0.181 0.000 1.025 283 T CA -0.659 61.484 62.100 0.072 0.000 1.039 283 T CB 1.270 70.188 68.868 0.084 0.000 1.068 283 T HN 0.255 nan 8.240 nan 0.000 0.497 284 L N 2.668 123.993 121.223 0.170 0.000 2.386 284 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 284 L C -0.626 176.355 176.870 0.184 0.000 0.993 284 L CA -0.593 54.372 54.840 0.208 0.000 0.819 284 L CB 2.107 44.285 42.059 0.199 0.000 1.294 284 L HN 0.486 nan 8.230 nan 0.000 0.414 285 Q N 1.752 121.633 119.800 0.135 0.000 2.309 285 Q HA 0.813 5.153 4.340 -0.000 0.000 0.264 285 Q C -0.377 175.515 176.000 -0.181 0.000 1.008 285 Q CA -0.509 55.338 55.803 0.074 0.000 0.853 285 Q CB 2.382 31.227 28.738 0.178 0.000 1.314 285 Q HN 0.757 nan 8.270 nan 0.000 0.448 286 T N -2.151 112.264 114.554 -0.232 0.000 2.841 286 T HA 0.870 5.220 4.350 -0.000 0.000 0.296 286 T C -0.578 173.920 174.700 -0.336 0.000 1.166 286 T CA -0.737 61.097 62.100 -0.443 0.000 1.007 286 T CB 1.758 70.508 68.868 -0.196 0.000 1.253 286 T HN 0.599 nan 8.240 nan 0.000 0.511 287 S N -0.031 115.486 115.700 -0.306 0.000 2.547 287 S HA 0.637 5.106 4.470 -0.000 0.000 0.270 287 S C -1.848 172.674 174.600 -0.130 0.000 1.150 287 S CA -1.033 57.118 58.200 -0.082 0.000 0.850 287 S CB 0.707 64.019 63.200 0.187 0.000 1.118 287 S HN 0.724 nan 8.310 nan 0.000 0.461 288 Y N 0.948 121.293 120.300 0.073 0.000 2.310 288 Y HA 0.676 5.226 4.550 -0.000 0.000 0.326 288 Y C 1.284 177.215 175.900 0.052 0.000 1.151 288 Y CA 0.743 58.878 58.100 0.058 0.000 1.195 288 Y CB 1.444 39.935 38.460 0.051 0.000 1.210 288 Y HN 1.096 nan 8.280 nan 0.000 0.483 289 G N 0.925 109.858 108.800 0.222 0.000 3.134 289 G HA2 0.248 4.208 3.960 -0.000 0.000 0.158 289 G HA3 0.248 4.208 3.960 -0.000 0.000 0.158 289 G C -0.972 173.974 174.900 0.077 0.000 1.334 289 G CA -0.627 44.545 45.100 0.121 0.000 1.001 289 G HN 0.544 nan 8.290 nan 0.000 0.600 290 E N -0.499 119.703 120.200 0.004 0.000 2.313 290 E HA 0.274 4.624 4.350 -0.000 0.000 0.272 290 E C -0.238 176.321 176.600 -0.067 0.000 1.038 290 E CA -0.489 55.828 56.400 -0.138 0.000 0.863 290 E CB 0.205 29.738 29.700 -0.280 0.000 1.060 290 E HN 0.545 nan 8.360 nan 0.000 0.402 291 H N 2.042 121.129 119.070 0.028 0.000 2.820 291 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 291 H C 0.055 175.400 175.328 0.028 0.000 1.187 291 H CA 0.885 56.942 56.048 0.015 0.000 1.144 291 H CB -2.047 27.723 29.762 0.014 0.000 1.354 291 H HN 0.579 nan 8.280 nan 0.000 0.395 292 S N -2.747 113.021 115.700 0.114 0.000 3.476 292 S HA -0.175 4.295 4.470 -0.000 0.000 0.309 292 S C 0.748 175.536 174.600 0.313 0.000 1.222 292 S CA 0.676 58.958 58.200 0.136 0.000 0.922 292 S CB -1.274 61.936 63.200 0.017 0.000 1.023 292 S HN 0.377 nan 8.310 nan 0.000 0.591 293 V N 2.567 122.625 119.914 0.241 0.000 2.508 293 V HA 0.253 4.373 4.120 -0.000 0.000 0.281 293 V C 0.601 176.799 176.094 0.173 0.000 1.041 293 V CA -0.095 62.310 62.300 0.175 0.000 1.016 293 V CB 1.212 33.108 31.823 0.121 0.000 0.984 293 V HN 0.473 nan 8.190 nan 0.000 0.478 294 L N 5.352 126.616 121.223 0.069 0.000 2.325 294 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 294 L C 0.050 176.863 176.870 -0.095 0.000 1.054 294 L CA 0.319 55.084 54.840 -0.125 0.000 0.804 294 L CB 1.896 43.805 42.059 -0.250 0.000 1.200 294 L HN 0.685 nan 8.230 nan 0.000 0.436 295 T N 5.493 119.979 114.554 -0.114 0.000 2.841 295 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 295 T C -0.046 174.584 174.700 -0.117 0.000 1.000 295 T CA -0.310 61.765 62.100 -0.041 0.000 0.977 295 T CB 1.519 70.433 68.868 0.076 0.000 0.979 295 T HN 0.383 nan 8.240 nan 0.000 0.446 296 I N 4.350 124.908 120.570 -0.020 0.000 2.304 296 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 296 I C 0.330 176.551 176.117 0.173 0.000 1.018 296 I CA -0.926 60.380 61.300 0.010 0.000 1.260 296 I CB 0.519 38.599 38.000 0.132 0.000 1.390 296 I HN 0.544 nan 8.210 nan 0.000 0.475 297 H N 3.936 123.078 119.070 0.119 0.000 2.771 297 H HA 0.247 4.803 4.556 -0.000 0.000 0.364 297 H C 0.292 175.646 175.328 0.043 0.000 1.133 297 H CA -0.355 55.739 56.048 0.076 0.000 1.423 297 H CB 0.691 30.488 29.762 0.059 0.000 1.425 297 H HN 0.546 nan 8.280 nan 0.000 0.606 298 T N -1.273 113.340 114.554 0.099 0.000 2.881 298 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 298 T C 0.315 174.992 174.700 -0.039 0.000 0.990 298 T CA -0.849 61.212 62.100 -0.064 0.000 0.976 298 T CB 1.003 69.702 68.868 -0.282 0.000 0.970 298 T HN 0.650 nan 8.240 nan 0.000 0.438 307 A N 1.543 124.384 122.820 0.035 0.000 2.351 307 A HA 0.672 4.992 4.320 -0.000 0.000 0.257 307 A C -0.007 177.583 177.584 0.011 0.000 1.087 307 A CA 0.258 52.307 52.037 0.020 0.000 0.798 307 A CB 0.583 19.596 19.000 0.023 0.000 1.033 307 A HN 1.030 nan 8.150 nan 0.000 0.488 308 S N 1.358 117.058 115.700 0.000 0.000 2.707 308 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 308 S C 0.247 174.844 174.600 -0.005 0.000 1.132 308 S CA -0.091 58.108 58.200 -0.003 0.000 1.046 308 S CB 0.853 64.046 63.200 -0.010 0.000 1.004 308 S HN 1.610 nan 8.310 nan 0.000 0.483 309 G N 1.840 110.639 108.800 -0.001 0.000 2.720 309 G HA2 0.132 4.092 3.960 -0.000 0.000 0.237 309 G HA3 0.132 4.092 3.960 -0.000 0.000 0.237 309 G C 0.578 175.476 174.900 -0.003 0.000 1.239 309 G CA -0.483 44.617 45.100 -0.000 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.449 120.848 120.400 -0.002 0.000 2.283 310 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 310 K C 2.586 179.184 176.600 -0.002 0.000 1.048 310 K CA 1.246 57.531 56.287 -0.003 0.000 0.948 310 K CB -0.163 32.337 32.500 -0.000 0.000 0.742 310 K HN 0.483 nan 8.250 nan 0.000 0.458 311 A N 1.134 123.954 122.820 -0.001 0.000 1.872 311 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 311 A C 1.946 179.529 177.584 -0.002 0.000 1.187 311 A CA 1.078 53.115 52.037 -0.000 0.000 0.614 311 A CB -0.421 18.579 19.000 0.001 0.000 0.826 311 A HN 0.288 nan 8.150 nan 0.000 0.442 312 I N -0.555 120.014 120.570 -0.003 0.000 2.454 312 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 312 I C 2.690 178.803 176.117 -0.007 0.000 1.156 312 I CA 1.114 62.411 61.300 -0.004 0.000 1.433 312 I CB -0.341 37.657 38.000 -0.004 0.000 1.082 312 I HN 0.367 nan 8.210 nan 0.000 0.432 313 Q N 0.950 120.745 119.800 -0.007 0.000 2.050 313 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 313 Q C 2.188 178.184 176.000 -0.006 0.000 0.980 313 Q CA 2.124 57.922 55.803 -0.009 0.000 0.840 313 Q CB -0.249 28.483 28.738 -0.010 0.000 0.898 313 Q HN 0.418 nan 8.270 nan 0.000 0.424 314 T N 0.420 114.972 114.554 -0.004 0.000 2.995 314 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 314 T C 1.863 176.561 174.700 -0.003 0.000 1.091 314 T CA 0.786 62.885 62.100 -0.002 0.000 1.128 314 T CB 0.041 68.910 68.868 0.000 0.000 0.891 314 T HN 0.052 nan 8.240 nan 0.000 0.492 315 V N 0.955 120.866 119.914 -0.005 0.000 2.626 315 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 315 V C 2.197 178.286 176.094 -0.009 0.000 1.067 315 V CA 1.080 63.376 62.300 -0.006 0.000 1.081 315 V CB -0.447 31.373 31.823 -0.006 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.680 119.884 120.570 -0.009 0.000 2.500 316 I HA -0.062 4.108 4.170 -0.000 0.000 0.252 316 I C 2.343 178.456 176.117 -0.007 0.000 1.142 316 I CA 1.230 62.523 61.300 -0.011 0.000 1.451 316 I CB -0.378 37.615 38.000 -0.011 0.000 1.093 316 I HN 0.102 nan 8.210 nan 0.000 0.430 317 K N 0.884 121.282 120.400 -0.004 0.000 2.057 317 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 317 K C 1.543 178.143 176.600 -0.000 0.000 1.050 317 K CA 1.400 57.688 56.287 0.001 0.000 0.935 317 K CB -0.888 31.614 32.500 0.003 0.000 0.715 317 K HN 0.492 nan 8.250 nan 0.000 0.439 318 N N 0.942 119.641 118.700 -0.002 0.000 2.609 318 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 318 N C 0.745 176.251 175.510 -0.007 0.000 1.157 318 N CA 0.967 54.015 53.050 -0.003 0.000 0.918 318 N CB -0.222 38.263 38.487 -0.004 0.000 0.978 318 N HN 0.094 nan 8.380 nan 0.000 0.448 319 D N 0.866 121.260 120.400 -0.010 0.000 2.117 319 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 319 D C 1.485 177.777 176.300 -0.013 0.000 0.982 319 D CA 1.015 55.005 54.000 -0.017 0.000 0.828 319 D CB -0.057 40.728 40.800 -0.025 0.000 0.967 319 D HN 0.488 nan 8.370 nan 0.000 0.464 320 E N 0.129 120.326 120.200 -0.005 0.000 2.152 320 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 320 E C 1.115 177.717 176.600 0.002 0.000 0.983 320 E CA -0.056 56.345 56.400 0.002 0.000 0.818 320 E CB 0.270 29.977 29.700 0.011 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502