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_J 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 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.179 0.000 1.302 2 I N -0.750 119.686 120.570 -0.223 0.000 2.577 2 I HA 0.639 4.809 4.170 0.000 0.000 0.300 2 I C -1.082 174.795 176.117 -0.400 0.000 0.990 2 I CA -0.407 60.783 61.300 -0.184 0.000 1.283 2 I CB 1.253 39.201 38.000 -0.086 0.000 1.411 2 I HN 0.577 nan 8.210 nan 0.000 0.515 3 H N 5.488 124.502 119.070 -0.092 0.000 2.622 3 H HA 0.580 5.136 4.556 0.000 0.000 0.363 3 H C -0.898 174.161 175.328 -0.448 0.000 1.151 3 H CA -0.622 55.264 56.048 -0.270 0.000 1.184 3 H CB 2.515 32.094 29.762 -0.304 0.000 1.643 3 H HN 0.514 nan 8.280 nan 0.000 0.531 4 L N 2.538 123.525 121.223 -0.392 0.000 2.331 4 L HA 0.454 4.794 4.340 0.000 0.000 0.275 4 L C -1.015 175.559 176.870 -0.493 0.000 1.022 4 L CA -0.756 53.892 54.840 -0.319 0.000 0.812 4 L CB 0.928 42.909 42.059 -0.131 0.000 1.257 4 L HN 0.470 nan 8.230 nan 0.000 0.435 5 Y N -0.464 119.894 120.300 0.097 0.000 2.625 5 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 5 Y C -0.772 175.170 175.900 0.070 0.000 1.123 5 Y CA -1.396 56.770 58.100 0.111 0.000 1.046 5 Y CB 1.810 40.374 38.460 0.174 0.000 1.299 5 Y HN 0.659 nan 8.280 nan 0.000 0.464 6 D N -0.850 119.716 120.400 0.276 0.000 2.592 6 D HA 0.600 5.240 4.640 0.000 0.000 0.263 6 D C 0.547 176.950 176.300 0.172 0.000 1.132 6 D CA -0.453 53.641 54.000 0.156 0.000 0.996 6 D CB 0.967 41.832 40.800 0.108 0.000 1.442 6 D HN 0.610 nan 8.370 nan 0.000 0.486 7 A N 0.250 123.138 122.820 0.113 0.000 1.903 7 A HA -0.275 4.045 4.320 0.000 0.000 0.219 7 A C 1.792 179.469 177.584 0.155 0.000 1.191 7 A CA 1.982 54.095 52.037 0.125 0.000 0.638 7 A CB -0.843 18.203 19.000 0.076 0.000 0.823 7 A HN 0.579 nan 8.150 nan 0.000 0.451 8 K N -0.005 120.466 120.400 0.119 0.000 2.001 8 K HA -0.123 4.197 4.320 0.000 0.000 0.208 8 K C 2.491 179.159 176.600 0.115 0.000 1.048 8 K CA 1.706 58.051 56.287 0.097 0.000 0.932 8 K CB -0.285 32.258 32.500 0.073 0.000 0.715 8 K HN 0.678 nan 8.250 nan 0.000 0.437 9 S N 0.877 116.677 115.700 0.166 0.000 2.382 9 S HA -0.168 4.302 4.470 0.000 0.000 0.228 9 S C 1.935 176.652 174.600 0.196 0.000 1.027 9 S CA 0.823 59.147 58.200 0.207 0.000 0.991 9 S CB -0.581 62.797 63.200 0.295 0.000 0.823 9 S HN 0.284 nan 8.310 nan 0.000 0.469 10 F N 3.143 123.107 119.950 0.024 0.000 2.134 10 F HA 0.122 4.649 4.527 0.000 0.000 0.299 10 F C 2.556 178.283 175.800 -0.121 0.000 1.097 10 F CA 0.723 58.609 58.000 -0.189 0.000 1.264 10 F CB -0.958 37.937 39.000 -0.176 0.000 1.001 10 F HN 0.275 nan 8.300 nan 0.000 0.479 11 A N 0.170 122.964 122.820 -0.044 0.000 1.933 11 A HA -0.204 4.116 4.320 0.000 0.000 0.218 11 A C 2.273 179.763 177.584 -0.157 0.000 1.175 11 A CA 1.812 53.775 52.037 -0.125 0.000 0.628 11 A CB -0.658 18.339 19.000 -0.004 0.000 0.814 11 A HN 0.458 nan 8.150 nan 0.000 0.444 12 K N -0.965 119.382 120.400 -0.088 0.000 2.057 12 K HA -0.088 4.232 4.320 0.000 0.000 0.206 12 K C 1.944 178.484 176.600 -0.101 0.000 1.050 12 K CA 1.282 57.532 56.287 -0.062 0.000 0.935 12 K CB -0.374 32.124 32.500 -0.004 0.000 0.715 12 K HN 0.409 nan 8.250 nan 0.000 0.439 13 L N 1.633 122.757 121.223 -0.165 0.000 2.012 13 L HA -0.189 4.151 4.340 0.000 0.000 0.210 13 L C 2.151 178.879 176.870 -0.236 0.000 1.073 13 L CA 1.725 56.448 54.840 -0.196 0.000 0.748 13 L CB -0.306 41.565 42.059 -0.312 0.000 0.891 13 L HN 0.037 nan 8.230 nan 0.000 0.431 14 R N -0.084 120.174 120.500 -0.403 0.000 2.096 14 R HA -0.073 4.267 4.340 0.000 0.000 0.235 14 R C 2.202 178.446 176.300 -0.094 0.000 1.127 14 R CA 1.380 57.300 56.100 -0.299 0.000 0.968 14 R CB -1.179 28.868 30.300 -0.422 0.000 0.861 14 R HN 0.582 nan 8.270 nan 0.000 0.440 15 A N 0.945 123.708 122.820 -0.095 0.000 1.902 15 A HA -0.058 4.262 4.320 0.000 0.000 0.217 15 A C 2.379 180.004 177.584 0.068 0.000 1.181 15 A CA 1.764 53.789 52.037 -0.020 0.000 0.623 15 A CB -0.521 18.449 19.000 -0.049 0.000 0.818 15 A HN 0.347 nan 8.150 nan 0.000 0.443 16 A N -0.628 122.211 122.820 0.032 0.000 1.898 16 A HA -0.196 4.124 4.320 0.000 0.000 0.216 16 A C 2.120 179.774 177.584 0.115 0.000 1.181 16 A CA 1.650 53.728 52.037 0.068 0.000 0.620 16 A CB -0.588 18.435 19.000 0.038 0.000 0.819 16 A HN 0.645 nan 8.150 nan 0.000 0.442 17 Q N -1.966 117.885 119.800 0.084 0.000 2.084 17 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 17 Q C 2.018 178.107 176.000 0.149 0.000 0.978 17 Q CA 1.853 57.711 55.803 0.091 0.000 0.844 17 Q CB -0.406 28.347 28.738 0.025 0.000 0.898 17 Q HN 0.812 nan 8.270 nan 0.000 0.426 18 Y N 0.899 121.245 120.300 0.076 0.000 2.165 18 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 18 Y C 2.231 178.275 175.900 0.241 0.000 1.155 18 Y CA 1.502 59.715 58.100 0.187 0.000 1.164 18 Y CB -0.329 38.204 38.460 0.122 0.000 0.978 18 Y HN 0.107 nan 8.280 nan 0.000 0.513 19 A N 0.198 123.224 122.820 0.342 0.000 1.930 19 A HA -0.067 4.253 4.320 0.000 0.000 0.217 19 A C 2.372 180.039 177.584 0.139 0.000 1.175 19 A CA 1.496 53.675 52.037 0.238 0.000 0.627 19 A CB -1.416 17.692 19.000 0.180 0.000 0.815 19 A HN 0.575 nan 8.150 nan 0.000 0.443 20 A N -1.785 121.125 122.820 0.149 0.000 2.076 20 A HA -0.024 4.296 4.320 0.000 0.000 0.220 20 A C 1.882 179.498 177.584 0.054 0.000 1.160 20 A CA 1.725 53.852 52.037 0.151 0.000 0.653 20 A CB -0.498 18.617 19.000 0.191 0.000 0.801 20 A HN 0.760 nan 8.150 nan 0.000 0.455 21 F N -1.801 118.057 119.950 -0.152 0.000 2.490 21 F HA 0.173 4.700 4.527 0.000 0.000 0.280 21 F C 2.281 177.879 175.800 -0.337 0.000 1.030 21 F CA 0.860 58.681 58.000 -0.299 0.000 1.367 21 F CB 0.035 38.745 39.000 -0.484 0.000 1.131 21 F HN 0.262 nan 8.300 nan 0.000 0.632 22 H N -0.798 118.133 119.070 -0.232 0.000 2.415 22 H HA 0.041 4.597 4.556 -0.000 0.000 0.297 22 H C 1.959 177.193 175.328 -0.156 0.000 1.048 22 H CA 2.034 57.924 56.048 -0.263 0.000 1.365 22 H CB -0.303 29.302 29.762 -0.260 0.000 1.421 22 H HN 0.386 nan 8.280 nan 0.000 0.533 23 T N -2.501 112.082 114.554 0.049 0.000 2.964 23 T HA 0.045 4.395 4.350 0.000 0.000 0.249 23 T C 0.581 175.289 174.700 0.013 0.000 1.000 23 T CA -0.363 61.763 62.100 0.044 0.000 0.992 23 T CB 0.200 69.127 68.868 0.098 0.000 1.087 23 T HN -0.117 nan 8.240 nan 0.000 0.489 24 D N 2.698 123.108 120.400 0.017 0.000 2.406 24 D HA 0.459 5.099 4.640 0.000 0.000 0.234 24 D C 0.289 176.592 176.300 0.004 0.000 1.196 24 D CA 0.401 54.418 54.000 0.029 0.000 0.881 24 D CB 0.475 41.319 40.800 0.073 0.000 1.205 24 D HN 0.604 nan 8.370 nan 0.000 0.453 25 A N 2.339 125.173 122.820 0.023 0.000 2.450 25 A HA 0.375 4.695 4.320 0.000 0.000 0.255 25 A C -2.157 175.443 177.584 0.027 0.000 1.096 25 A CA -1.144 50.903 52.037 0.018 0.000 0.778 25 A CB -0.052 18.965 19.000 0.029 0.000 1.031 25 A HN 0.309 nan 8.150 nan 0.000 0.494 26 P HA 0.163 nan 4.420 nan 0.000 0.260 26 P C 1.097 178.432 177.300 0.057 0.000 1.172 26 P CA 2.103 65.210 63.100 0.012 0.000 0.760 26 P CB 0.476 32.178 31.700 0.004 0.000 0.773 27 G N 2.845 111.698 108.800 0.089 0.000 2.179 27 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 27 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 27 G C 1.338 176.372 174.900 0.223 0.000 0.977 27 G CA 0.620 45.811 45.100 0.151 0.000 0.641 27 G HN 0.562 nan 8.290 nan 0.000 0.533 28 S N -1.143 114.667 115.700 0.183 0.000 2.382 28 S HA -0.117 4.353 4.470 0.000 0.000 0.228 28 S C 1.875 176.621 174.600 0.243 0.000 1.027 28 S CA 1.488 59.792 58.200 0.173 0.000 0.991 28 S CB -0.496 62.771 63.200 0.111 0.000 0.823 28 S HN 0.790 nan 8.310 nan 0.000 0.469 29 W N 1.726 123.079 121.300 0.087 0.000 2.358 29 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 29 W C 1.898 178.492 176.519 0.124 0.000 1.208 29 W CA 1.052 58.452 57.345 0.092 0.000 1.274 29 W CB -0.783 28.718 29.460 0.069 0.000 1.138 29 W HN 0.379 nan 8.180 nan 0.000 0.515 30 F N 2.276 122.426 119.950 0.333 0.000 2.069 30 F HA -0.261 4.266 4.527 0.000 0.000 0.298 30 F C 2.113 177.972 175.800 0.097 0.000 1.113 30 F CA 2.592 60.709 58.000 0.195 0.000 1.214 30 F CB -0.856 38.216 39.000 0.120 0.000 0.978 30 F HN -0.280 nan 8.300 nan 0.000 0.474 31 D N -0.865 119.600 120.400 0.108 0.000 2.133 31 D HA -0.256 4.384 4.640 0.000 0.000 0.195 31 D C 2.333 178.557 176.300 -0.128 0.000 0.997 31 D CA 1.707 55.683 54.000 -0.039 0.000 0.840 31 D CB -0.813 40.034 40.800 0.079 0.000 0.947 31 D HN 0.500 nan 8.370 nan 0.000 0.452 32 H N 0.437 119.418 119.070 -0.148 0.000 2.321 32 H HA -0.114 4.442 4.556 0.000 0.000 0.300 32 H C 1.911 177.072 175.328 -0.278 0.000 1.087 32 H CA 2.376 58.294 56.048 -0.218 0.000 1.319 32 H CB 0.121 29.710 29.762 -0.288 0.000 1.379 32 H HN 0.234 nan 8.280 nan 0.000 0.501 33 T N -1.945 112.386 114.554 -0.371 0.000 2.915 33 T HA -0.052 4.298 4.350 0.000 0.000 0.269 33 T C 2.315 176.730 174.700 -0.475 0.000 1.071 33 T CA 1.190 63.025 62.100 -0.442 0.000 1.132 33 T CB -0.456 68.235 68.868 -0.295 0.000 0.878 33 T HN 0.150 nan 8.240 nan 0.000 0.479 34 S N 1.317 116.706 115.700 -0.517 0.000 2.368 34 S HA 0.061 4.531 4.470 0.000 0.000 0.225 34 S C 2.381 176.782 174.600 -0.331 0.000 1.030 34 S CA 1.128 59.050 58.200 -0.464 0.000 0.999 34 S CB -1.061 61.834 63.200 -0.508 0.000 0.844 34 S HN 0.787 nan 8.310 nan 0.000 0.459 35 G N 1.179 109.776 108.800 -0.338 0.000 2.421 35 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 35 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 35 G C 1.455 176.181 174.900 -0.291 0.000 1.171 35 G CA 1.015 45.945 45.100 -0.283 0.000 0.775 35 G HN 0.424 nan 8.290 nan 0.000 0.543 36 V N 0.901 120.576 119.914 -0.398 0.000 2.343 36 V HA -0.131 3.989 4.120 0.000 0.000 0.247 36 V C 2.909 178.872 176.094 -0.219 0.000 1.051 36 V CA 1.459 63.569 62.300 -0.317 0.000 1.036 36 V CB -0.388 31.212 31.823 -0.371 0.000 0.654 36 V HN 0.338 nan 8.190 nan 0.000 0.451 37 L N -0.400 120.684 121.223 -0.232 0.000 2.093 37 L HA -0.157 4.183 4.340 0.000 0.000 0.208 37 L C 2.539 179.342 176.870 -0.111 0.000 1.085 37 L CA 1.524 56.271 54.840 -0.155 0.000 0.755 37 L CB -0.579 41.382 42.059 -0.163 0.000 0.904 37 L HN 0.383 nan 8.230 nan 0.000 0.435 38 E N -0.279 119.843 120.200 -0.130 0.000 2.204 38 E HA -0.166 4.184 4.350 0.000 0.000 0.194 38 E C 2.016 178.571 176.600 -0.076 0.000 0.989 38 E CA 1.329 57.672 56.400 -0.094 0.000 0.824 38 E CB -0.063 29.576 29.700 -0.102 0.000 0.756 38 E HN 0.468 nan 8.360 nan 0.000 0.477 39 S N 0.299 115.946 115.700 -0.089 0.000 2.650 39 S HA 0.058 4.528 4.470 0.000 0.000 0.219 39 S C 0.753 175.324 174.600 -0.048 0.000 0.960 39 S CA -0.423 57.737 58.200 -0.068 0.000 0.925 39 S CB -0.063 63.089 63.200 -0.081 0.000 0.775 39 S HN -0.110 nan 8.310 nan 0.000 0.525 40 V N 2.465 122.353 119.914 -0.043 0.000 2.775 40 V HA 0.126 4.246 4.120 0.000 0.000 0.299 40 V C 1.322 177.413 176.094 -0.006 0.000 1.062 40 V CA -0.206 62.082 62.300 -0.020 0.000 1.063 40 V CB 0.869 32.685 31.823 -0.013 0.000 0.994 40 V HN 0.495 nan 8.190 nan 0.000 0.483 41 E N 1.412 121.617 120.200 0.009 0.000 2.516 41 E HA -0.094 4.256 4.350 0.000 0.000 0.206 41 E C -0.466 176.148 176.600 0.024 0.000 1.107 41 E CA 0.427 56.838 56.400 0.019 0.000 0.903 41 E CB -0.327 29.394 29.700 0.035 0.000 0.838 41 E HN 0.895 nan 8.360 nan 0.000 0.574 42 D N -1.805 118.607 120.400 0.019 0.000 10.484 42 D HA -0.139 4.501 4.640 0.000 0.000 0.318 42 D C 0.730 177.054 176.300 0.041 0.000 3.002 42 D CA 1.058 55.071 54.000 0.022 0.000 2.679 42 D CB -0.578 40.231 40.800 0.016 0.000 1.149 42 D HN 0.257 nan 8.370 nan 0.000 0.891 43 G N 1.077 109.899 108.800 0.037 0.000 2.184 43 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 43 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 43 G C 0.521 175.462 174.900 0.069 0.000 0.975 43 G CA 0.682 45.818 45.100 0.059 0.000 0.642 43 G HN 0.795 nan 8.290 nan 0.000 0.536 44 T N 3.231 117.811 114.554 0.043 0.000 2.794 44 T HA 0.482 4.832 4.350 0.000 0.000 0.296 44 T C -2.153 172.482 174.700 -0.109 0.000 0.949 44 T CA -0.589 61.510 62.100 -0.001 0.000 1.101 44 T CB 1.669 70.557 68.868 0.033 0.000 0.905 44 T HN 0.076 nan 8.240 nan 0.000 0.516 45 P HA 0.085 nan 4.420 nan 0.000 0.267 45 P C 0.709 177.953 177.300 -0.092 0.000 1.205 45 P CA -0.161 62.786 63.100 -0.255 0.000 0.765 45 P CB 0.555 31.978 31.700 -0.462 0.000 0.828 46 V N 1.946 121.864 119.914 0.006 0.000 3.473 46 V HA 0.367 4.487 4.120 0.000 0.000 0.253 46 V C 0.235 176.438 176.094 0.182 0.000 1.340 46 V CA 0.468 62.849 62.300 0.135 0.000 1.103 46 V CB 0.039 31.986 31.823 0.206 0.000 0.881 46 V HN 0.317 nan 8.190 nan 0.000 0.451 47 L N 1.404 122.646 121.223 0.031 0.000 2.464 47 L HA 0.889 5.229 4.340 0.000 0.000 0.266 47 L C -1.073 175.745 176.870 -0.087 0.000 0.965 47 L CA -0.315 54.425 54.840 -0.166 0.000 0.833 47 L CB 2.045 43.869 42.059 -0.391 0.000 1.296 47 L HN 0.307 nan 8.230 nan 0.000 0.405 48 A N 5.728 128.452 122.820 -0.159 0.000 2.356 48 A HA 0.783 5.103 4.320 0.000 0.000 0.310 48 A C -1.460 176.070 177.584 -0.089 0.000 1.075 48 A CA -0.465 51.516 52.037 -0.093 0.000 0.746 48 A CB 1.686 20.608 19.000 -0.129 0.000 1.221 48 A HN 0.707 nan 8.150 nan 0.000 0.443 49 I N 1.562 122.124 120.570 -0.014 0.000 2.686 49 I HA 0.665 4.835 4.170 0.000 0.000 0.295 49 I C 0.408 176.556 176.117 0.051 0.000 1.114 49 I CA -0.670 60.619 61.300 -0.019 0.000 1.038 49 I CB 2.068 40.025 38.000 -0.070 0.000 1.238 49 I HN 0.772 nan 8.210 nan 0.000 0.420 50 G N 5.837 114.684 108.800 0.078 0.000 2.403 50 G HA2 0.490 4.450 3.960 0.000 0.000 0.259 50 G HA3 0.490 4.450 3.960 0.000 0.000 0.259 50 G C -0.257 174.786 174.900 0.239 0.000 1.244 50 G CA -0.317 44.872 45.100 0.147 0.000 0.849 50 G HN 0.620 nan 8.290 nan 0.000 0.532 51 V N 0.676 120.748 119.914 0.263 0.000 3.234 51 V HA 0.483 4.603 4.120 0.000 0.000 0.317 51 V C 1.488 177.783 176.094 0.335 0.000 1.081 51 V CA -0.392 62.122 62.300 0.357 0.000 1.037 51 V CB 1.438 33.449 31.823 0.313 0.000 1.148 51 V HN 0.854 nan 8.190 nan 0.000 0.453 52 E N 1.077 121.487 120.200 0.351 0.000 2.108 52 E HA -0.282 4.068 4.350 0.000 0.000 0.203 52 E C 2.087 178.689 176.600 0.003 0.000 1.022 52 E CA 2.560 58.979 56.400 0.032 0.000 0.823 52 E CB -0.189 29.556 29.700 0.075 0.000 0.744 52 E HN 1.034 nan 8.360 nan 0.000 0.456 53 S N -1.736 113.996 115.700 0.052 0.000 2.447 53 S HA -0.011 4.459 4.470 0.000 0.000 0.233 53 S C 1.634 176.242 174.600 0.013 0.000 1.006 53 S CA 1.139 59.345 58.200 0.010 0.000 0.957 53 S CB 0.320 63.510 63.200 -0.018 0.000 0.773 53 S HN 0.582 nan 8.310 nan 0.000 0.507 54 G N 0.335 109.167 108.800 0.053 0.000 2.253 54 G HA2 -0.148 3.812 3.960 0.000 0.000 0.209 54 G HA3 -0.148 3.812 3.960 0.000 0.000 0.209 54 G C -0.263 174.681 174.900 0.074 0.000 0.997 54 G CA 0.012 45.149 45.100 0.062 0.000 0.640 54 G HN 0.516 nan 8.290 nan 0.000 0.496 55 D N 0.838 121.278 120.400 0.066 0.000 2.384 55 D HA 0.660 5.300 4.640 0.000 0.000 0.244 55 D C 0.683 177.094 176.300 0.184 0.000 1.251 55 D CA 1.022 55.078 54.000 0.092 0.000 0.961 55 D CB 1.171 41.969 40.800 -0.003 0.000 1.116 55 D HN 0.872 nan 8.370 nan 0.000 0.484 56 A N 0.128 123.081 122.820 0.223 0.000 2.435 56 A HA 0.678 4.998 4.320 0.000 0.000 0.304 56 A C -0.387 177.266 177.584 0.115 0.000 1.064 56 A CA -0.764 51.368 52.037 0.157 0.000 0.727 56 A CB 0.876 19.924 19.000 0.079 0.000 1.284 56 A HN 0.506 nan 8.150 nan 0.000 0.415 57 I N -0.584 119.983 120.570 -0.006 0.000 2.607 57 I HA 0.875 5.045 4.170 0.000 0.000 0.305 57 I C -0.876 175.093 176.117 -0.247 0.000 0.995 57 I CA -1.083 60.077 61.300 -0.232 0.000 1.148 57 I CB 1.827 39.635 38.000 -0.321 0.000 1.323 57 I HN 0.255 nan 8.210 nan 0.000 0.461 58 V N 3.738 123.395 119.914 -0.429 0.000 2.680 58 V HA 0.561 4.681 4.120 0.000 0.000 0.309 58 V C -0.721 175.038 176.094 -0.560 0.000 1.052 58 V CA -0.391 61.709 62.300 -0.333 0.000 0.908 58 V CB 1.748 33.423 31.823 -0.246 0.000 1.001 58 V HN 0.591 nan 8.190 nan 0.000 0.431 59 F N 1.328 121.187 119.950 -0.151 0.000 2.593 59 F HA 0.649 5.176 4.527 0.000 0.000 0.320 59 F C 0.084 175.827 175.800 -0.096 0.000 1.060 59 F CA -0.971 56.958 58.000 -0.119 0.000 0.940 59 F CB 1.599 40.532 39.000 -0.112 0.000 1.268 59 F HN 0.690 nan 8.300 nan 0.000 0.475 60 D N -0.658 119.817 120.400 0.126 0.000 2.487 60 D HA 0.239 4.879 4.640 0.000 0.000 0.262 60 D C 0.652 177.006 176.300 0.090 0.000 1.130 60 D CA -0.812 53.225 54.000 0.062 0.000 1.038 60 D CB 0.578 41.393 40.800 0.025 0.000 1.142 60 D HN 0.611 nan 8.370 nan 0.000 0.575 61 K N -0.481 119.954 120.400 0.058 0.000 2.360 61 K HA -0.179 4.141 4.320 0.000 0.000 0.201 61 K C 0.207 176.826 176.600 0.032 0.000 1.046 61 K CA 1.280 57.596 56.287 0.047 0.000 0.940 61 K CB -0.650 31.858 32.500 0.013 0.000 0.748 61 K HN 0.390 nan 8.250 nan 0.000 0.465 62 N N 0.492 119.214 118.700 0.036 0.000 2.251 62 N HA 0.226 4.966 4.740 0.000 0.000 0.217 62 N C -0.493 175.042 175.510 0.041 0.000 1.124 62 N CA 0.241 53.305 53.050 0.024 0.000 0.843 62 N CB 0.890 39.388 38.487 0.019 0.000 1.024 62 N HN 0.345 nan 8.380 nan 0.000 0.501 63 A N 0.710 123.569 122.820 0.065 0.000 2.860 63 A HA -0.277 4.043 4.320 0.000 0.000 0.267 63 A C 0.315 178.033 177.584 0.223 0.000 1.421 63 A CA 0.885 52.968 52.037 0.076 0.000 0.831 63 A CB -1.911 17.070 19.000 -0.031 0.000 1.041 63 A HN 0.574 nan 8.150 nan 0.000 0.623 64 Q N -0.619 119.298 119.800 0.195 0.000 2.271 64 Q HA 0.515 4.855 4.340 0.000 0.000 0.258 64 Q C 0.288 176.332 176.000 0.073 0.000 0.936 64 Q CA -0.852 55.028 55.803 0.130 0.000 0.909 64 Q CB 0.796 29.563 28.738 0.049 0.000 1.253 64 Q HN 0.569 nan 8.270 nan 0.000 0.440 65 R N 3.857 124.308 120.500 -0.080 0.000 2.491 65 R HA 0.216 4.556 4.340 0.000 0.000 0.283 65 R C -0.692 175.436 176.300 -0.285 0.000 1.072 65 R CA -0.004 55.836 56.100 -0.434 0.000 1.048 65 R CB 0.416 30.411 30.300 -0.508 0.000 0.983 65 R HN 0.603 nan 8.270 nan 0.000 0.450 66 I N 5.394 125.768 120.570 -0.327 0.000 2.315 66 I HA 0.037 4.207 4.170 0.000 0.000 0.291 66 I C 0.955 176.952 176.117 -0.201 0.000 1.006 66 I CA -0.246 60.935 61.300 -0.198 0.000 1.265 66 I CB 1.823 39.718 38.000 -0.176 0.000 1.387 66 I HN 0.559 nan 8.210 nan 0.000 0.475 67 V N 6.566 126.402 119.914 -0.130 0.000 2.992 67 V HA 0.378 4.499 4.120 0.000 0.000 0.250 67 V C 0.715 176.781 176.094 -0.046 0.000 1.090 67 V CA 0.892 63.122 62.300 -0.117 0.000 1.101 67 V CB 0.550 32.316 31.823 -0.095 0.000 0.743 67 V HN 0.765 nan 8.190 nan 0.000 0.468 68 A N -0.540 122.281 122.820 0.002 0.000 2.427 68 A HA 0.725 5.045 4.320 0.000 0.000 0.298 68 A C -1.768 175.896 177.584 0.134 0.000 1.036 68 A CA -0.419 51.646 52.037 0.048 0.000 0.701 68 A CB 1.322 20.336 19.000 0.023 0.000 1.250 68 A HN 0.547 nan 8.150 nan 0.000 0.412 69 Y N 1.871 122.154 120.300 -0.028 0.000 2.287 69 Y HA 0.383 4.933 4.550 0.000 0.000 0.321 69 Y C -0.473 175.420 175.900 -0.012 0.000 1.173 69 Y CA -0.433 57.653 58.100 -0.023 0.000 1.124 69 Y CB 1.317 39.759 38.460 -0.030 0.000 1.201 69 Y HN 0.704 nan 8.280 nan 0.000 0.421 70 K N 4.142 124.363 120.400 -0.300 0.000 2.382 70 K HA 0.017 4.337 4.320 0.000 0.000 0.275 70 K C -0.021 176.448 176.600 -0.218 0.000 1.009 70 K CA -0.144 56.015 56.287 -0.212 0.000 0.970 70 K CB 0.615 32.993 32.500 -0.203 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.929 123.098 120.200 -0.051 0.000 2.829 71 E HA -0.189 4.161 4.350 0.000 0.000 0.264 71 E C -0.811 175.779 176.600 -0.016 0.000 0.922 71 E CA 0.902 57.310 56.400 0.012 0.000 0.960 71 E CB 0.457 30.167 29.700 0.016 0.000 0.918 71 E HN 0.361 nan 8.360 nan 0.000 0.497 72 K N 2.755 123.196 120.400 0.069 0.000 2.535 72 K HA 0.309 4.629 4.320 0.000 0.000 0.251 72 K C -1.635 175.024 176.600 0.097 0.000 0.942 72 K CA -0.644 55.683 56.287 0.067 0.000 0.798 72 K CB 1.728 34.286 32.500 0.097 0.000 1.267 72 K HN 0.446 nan 8.250 nan 0.000 0.434 73 S N 1.337 117.075 115.700 0.064 0.000 2.621 73 S HA 0.699 5.169 4.470 0.000 0.000 0.302 73 S C -1.218 173.417 174.600 0.058 0.000 1.093 73 S CA -0.736 57.501 58.200 0.062 0.000 1.017 73 S CB 1.926 65.153 63.200 0.045 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.792 121.741 119.914 0.057 0.000 2.711 74 V HA 0.436 4.556 4.120 0.000 0.000 0.304 74 V C -0.606 175.513 176.094 0.042 0.000 1.097 74 V CA -0.798 61.532 62.300 0.050 0.000 0.906 74 V CB 1.986 33.844 31.823 0.060 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.010 123.429 120.400 0.030 0.000 2.213 75 K HA 0.825 5.145 4.320 0.000 0.000 0.270 75 K C 0.030 176.640 176.600 0.018 0.000 1.002 75 K CA -0.181 56.119 56.287 0.022 0.000 0.868 75 K CB 1.633 34.143 32.500 0.016 0.000 1.093 75 K HN 0.911 nan 8.250 nan 0.000 0.454 76 A N 2.706 125.533 122.820 0.012 0.000 2.239 76 A HA 0.185 4.505 4.320 0.000 0.000 0.303 76 A C 0.829 178.410 177.584 -0.005 0.000 1.114 76 A CA -0.275 51.766 52.037 0.006 0.000 0.871 76 A CB 0.353 19.353 19.000 0.000 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.685 119.509 120.200 -0.010 0.000 2.204 77 E HA -0.206 4.144 4.350 0.000 0.000 0.194 77 E C 0.611 177.192 176.600 -0.031 0.000 0.989 77 E CA 1.300 57.691 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 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.457 120.827 120.400 -0.050 0.000 2.309 78 D HA -0.106 4.534 4.640 0.000 0.000 0.212 78 D C 1.523 177.798 176.300 -0.043 0.000 0.968 78 D CA 1.632 55.590 54.000 -0.070 0.000 0.882 78 D CB -0.137 40.606 40.800 -0.096 0.000 0.918 78 D HN 0.444 nan 8.370 nan 0.000 0.503 79 G N -0.514 108.270 108.800 -0.026 0.000 2.241 79 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 79 G C 0.468 175.362 174.900 -0.010 0.000 0.998 79 G CA 0.732 45.823 45.100 -0.015 0.000 0.621 79 G HN 0.707 nan 8.290 nan 0.000 0.519 80 S N -0.187 115.504 115.700 -0.015 0.000 2.593 80 S HA 0.676 5.146 4.470 0.000 0.000 0.269 80 S C 0.277 174.881 174.600 0.008 0.000 1.334 80 S CA 0.125 58.321 58.200 -0.006 0.000 1.015 80 S CB 2.108 65.299 63.200 -0.016 0.000 0.912 80 S HN 1.928 nan 8.310 nan 0.000 0.541 81 V N -0.644 119.282 119.914 0.019 0.000 2.735 81 V HA 0.884 5.004 4.120 0.000 0.000 0.310 81 V C -0.260 175.865 176.094 0.051 0.000 1.061 81 V CA -0.606 61.714 62.300 0.033 0.000 0.913 81 V CB 1.408 33.249 31.823 0.031 0.000 1.005 81 V HN 1.192 nan 8.190 nan 0.000 0.428 82 S N 3.275 119.017 115.700 0.069 0.000 2.501 82 S HA 0.915 5.385 4.470 0.000 0.000 0.301 82 S C -0.631 174.027 174.600 0.096 0.000 1.096 82 S CA -0.694 57.568 58.200 0.104 0.000 1.063 82 S CB 1.610 64.895 63.200 0.143 0.000 1.042 82 S HN 1.272 nan 8.310 nan 0.000 0.494 83 V N 2.145 122.119 119.914 0.101 0.000 2.735 83 V HA 0.670 4.790 4.120 0.000 0.000 0.310 83 V C -0.749 175.397 176.094 0.087 0.000 1.061 83 V CA -0.712 61.642 62.300 0.090 0.000 0.913 83 V CB 1.838 33.707 31.823 0.076 0.000 1.005 83 V HN 0.871 nan 8.190 nan 0.000 0.428 84 V N 3.741 123.721 119.914 0.110 0.000 2.588 84 V HA 0.648 4.768 4.120 0.000 0.000 0.304 84 V C -0.612 175.600 176.094 0.198 0.000 1.042 84 V CA -0.428 61.928 62.300 0.092 0.000 0.877 84 V CB 1.754 33.585 31.823 0.014 0.000 0.996 84 V HN 0.961 nan 8.190 nan 0.000 0.425 85 Q N 3.113 123.001 119.800 0.146 0.000 2.280 85 Q HA 0.620 4.960 4.340 0.000 0.000 0.259 85 Q C -2.291 173.786 176.000 0.127 0.000 0.964 85 Q CA -0.341 55.575 55.803 0.188 0.000 0.844 85 Q CB 2.572 31.378 28.738 0.113 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.285 123.295 119.914 0.160 0.000 2.459 86 V HA 0.557 4.677 4.120 0.000 0.000 0.295 86 V C -0.606 175.537 176.094 0.081 0.000 1.029 86 V CA -0.537 61.811 62.300 0.080 0.000 0.874 86 V CB 1.707 33.544 31.823 0.023 0.000 0.985 86 V HN 0.780 nan 8.190 nan 0.000 0.438 87 E N 3.880 124.124 120.200 0.073 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 0.095 0.000 0.890 87 E CA -0.577 55.866 56.400 0.071 0.000 0.770 87 E CB 1.076 30.816 29.700 0.068 0.000 1.212 87 E HN 0.739 nan 8.360 nan 0.000 0.415 88 N N 3.337 122.077 118.700 0.067 0.000 2.735 88 N HA -0.243 4.497 4.740 0.000 0.000 0.248 88 N C 0.490 176.053 175.510 0.087 0.000 1.083 88 N CA 2.082 55.185 53.050 0.088 0.000 0.703 88 N CB -1.127 37.437 38.487 0.129 0.000 1.005 88 N HN 0.947 nan 8.380 nan 0.000 0.550 89 G N -2.924 105.841 108.800 -0.058 0.000 2.176 89 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 89 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 89 G C 0.015 174.539 174.900 -0.626 0.000 0.979 89 G CA 0.415 45.319 45.100 -0.326 0.000 0.641 89 G HN 0.434 nan 8.290 nan 0.000 0.530 90 F N -0.263 119.659 119.950 -0.046 0.000 2.563 90 F HA 0.686 5.213 4.527 0.000 0.000 0.316 90 F C 0.547 176.326 175.800 -0.034 0.000 1.076 90 F CA -1.085 56.889 58.000 -0.043 0.000 0.921 90 F CB 1.727 40.714 39.000 -0.022 0.000 1.209 90 F HN 0.081 nan 8.300 nan 0.000 0.462 91 M N 2.808 122.489 119.600 0.136 0.000 2.269 91 M HA 0.085 4.565 4.480 0.000 0.000 0.350 91 M C 0.281 176.636 176.300 0.092 0.000 1.429 91 M CA 0.311 55.652 55.300 0.068 0.000 1.063 91 M CB 0.757 33.375 32.600 0.030 0.000 1.841 91 M HN 0.694 nan 8.290 nan 0.000 0.455 92 K N 2.571 123.015 120.400 0.073 0.000 2.335 92 K HA 0.249 4.569 4.320 0.000 0.000 0.195 92 K C -0.427 176.206 176.600 0.056 0.000 1.058 92 K CA 0.906 57.233 56.287 0.066 0.000 0.988 92 K CB 0.759 33.297 32.500 0.065 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 Q N -1.129 118.704 119.800 0.055 0.000 2.309 93 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 93 Q C -0.756 175.270 176.000 0.042 0.000 1.040 93 Q CA -0.572 55.264 55.803 0.055 0.000 0.834 93 Q CB 2.492 31.267 28.738 0.062 0.000 1.345 93 Q HN 0.248 nan 8.270 nan 0.000 0.414 94 G N 1.305 110.136 108.800 0.051 0.000 2.315 94 G HA2 0.029 3.989 3.960 0.000 0.000 0.296 94 G HA3 0.029 3.989 3.960 0.000 0.000 0.296 94 G C -1.697 173.242 174.900 0.065 0.000 1.289 94 G CA -0.652 44.460 45.100 0.020 0.000 0.996 94 G HN 0.810 nan 8.290 nan 0.000 0.487 95 H N -0.681 118.410 119.070 0.035 0.000 2.949 95 H HA 0.730 5.286 4.556 0.000 0.000 0.356 95 H C -0.370 174.972 175.328 0.024 0.000 1.212 95 H CA -0.924 55.145 56.048 0.036 0.000 1.136 95 H CB 1.163 30.951 29.762 0.042 0.000 1.869 95 H HN 0.689 nan 8.280 nan 0.000 0.556 96 R N 0.122 120.712 120.500 0.150 0.000 2.539 96 R HA 0.459 4.799 4.340 0.000 0.000 0.275 96 R C 0.314 176.692 176.300 0.130 0.000 1.077 96 R CA 0.624 56.762 56.100 0.064 0.000 1.097 96 R CB 0.812 31.152 30.300 0.068 0.000 1.018 96 R HN 1.008 nan 8.270 nan 0.000 0.483 97 G N 1.387 110.168 108.800 -0.031 0.000 2.409 97 G HA2 -0.196 3.764 3.960 0.000 0.000 0.421 97 G HA3 -0.196 3.764 3.960 0.000 0.000 0.421 97 G C -1.470 173.352 174.900 -0.130 0.000 1.259 97 G CA -0.936 44.127 45.100 -0.062 0.000 1.011 97 G HN 0.572 nan 8.290 nan 0.000 0.497 98 W N 0.352 121.717 121.300 0.108 0.000 2.253 98 W HA 0.526 5.186 4.660 0.000 0.000 0.322 98 W C 1.554 178.125 176.519 0.086 0.000 1.342 98 W CA -0.431 56.959 57.345 0.075 0.000 1.218 98 W CB 0.494 30.006 29.460 0.087 0.000 1.205 98 W HN 0.399 nan 8.180 nan 0.000 0.551 99 L N 3.849 125.207 121.223 0.226 0.000 2.607 99 L HA 0.200 4.540 4.340 0.000 0.000 0.228 99 L C 0.084 177.040 176.870 0.144 0.000 1.123 99 L CA 0.039 54.930 54.840 0.084 0.000 0.890 99 L CB -0.472 41.552 42.059 -0.058 0.000 1.103 99 L HN 0.158 nan 8.230 nan 0.000 0.468 100 V N -0.815 119.222 119.914 0.206 0.000 2.876 100 V HA 0.219 4.339 4.120 0.000 0.000 0.312 100 V C -0.904 175.256 176.094 0.111 0.000 1.085 100 V CA -0.863 61.512 62.300 0.125 0.000 0.945 100 V CB 2.812 34.681 31.823 0.077 0.000 1.017 100 V HN -0.054 nan 8.190 nan 0.000 0.428 101 D N 2.883 123.324 120.400 0.068 0.000 2.339 101 D HA 0.278 4.918 4.640 0.000 0.000 0.256 101 D C 0.585 176.874 176.300 -0.020 0.000 1.214 101 D CA 0.327 54.358 54.000 0.052 0.000 0.877 101 D CB 0.930 41.764 40.800 0.056 0.000 1.111 101 D HN 0.424 nan 8.370 nan 0.000 0.478 102 L N 2.516 123.711 121.223 -0.046 0.000 2.575 102 L HA 0.091 4.431 4.340 0.000 0.000 0.228 102 L C 2.043 178.888 176.870 -0.041 0.000 1.075 102 L CA 0.469 55.237 54.840 -0.121 0.000 0.867 102 L CB 0.075 41.967 42.059 -0.278 0.000 1.097 102 L HN 0.486 nan 8.230 nan 0.000 0.485 103 T N -3.608 110.971 114.554 0.043 0.000 3.014 103 T HA 0.380 4.730 4.350 0.000 0.000 0.250 103 T C 1.302 176.020 174.700 0.030 0.000 1.060 103 T CA 0.453 62.603 62.100 0.083 0.000 1.040 103 T CB 0.550 69.565 68.868 0.245 0.000 0.971 103 T HN 0.362 nan 8.240 nan 0.000 0.497 104 G N 3.088 111.916 108.800 0.048 0.000 2.550 104 G HA2 -0.353 3.607 3.960 0.000 0.000 0.277 104 G HA3 -0.353 3.607 3.960 0.000 0.000 0.277 104 G C 0.506 175.469 174.900 0.104 0.000 1.190 104 G CA 0.398 45.529 45.100 0.052 0.000 0.971 104 G HN 0.813 nan 8.290 nan 0.000 0.559 105 E N -0.064 120.183 120.200 0.077 0.000 2.463 105 E HA 0.360 4.710 4.350 0.000 0.000 0.193 105 E C 1.170 177.745 176.600 -0.042 0.000 1.041 105 E CA -0.310 56.115 56.400 0.042 0.000 0.879 105 E CB 0.271 30.018 29.700 0.078 0.000 0.997 105 E HN 0.419 nan 8.360 nan 0.000 0.478 106 L N 3.248 124.487 121.223 0.025 0.000 2.387 106 L HA 0.208 4.548 4.340 0.000 0.000 0.267 106 L C -0.317 176.657 176.870 0.174 0.000 1.197 106 L CA -0.602 54.288 54.840 0.083 0.000 1.070 106 L CB 0.537 42.644 42.059 0.079 0.000 1.349 106 L HN 0.120 nan 8.230 nan 0.000 0.422 107 V N -0.124 119.841 119.914 0.085 0.000 2.994 107 V HA 0.886 5.006 4.120 0.000 0.000 0.318 107 V C 0.790 176.930 176.094 0.077 0.000 1.085 107 V CA 0.031 62.397 62.300 0.110 0.000 0.998 107 V CB 1.449 33.322 31.823 0.083 0.000 1.063 107 V HN 0.738 nan 8.190 nan 0.000 0.447 108 G N 0.434 109.273 108.800 0.066 0.000 2.160 108 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 108 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 108 G C 0.088 174.978 174.900 -0.016 0.000 1.022 108 G CA 0.099 45.215 45.100 0.026 0.000 0.741 108 G HN 1.142 nan 8.290 nan 0.000 0.508 109 C N -0.206 119.063 119.300 -0.051 0.000 2.345 109 C HA 0.837 5.297 4.460 0.000 0.000 0.370 109 C C 0.976 175.831 174.990 -0.225 0.000 1.209 109 C CA -0.200 58.735 59.018 -0.138 0.000 2.133 109 C CB 1.937 29.546 27.740 -0.218 0.000 2.293 109 C HN 0.510 nan 8.230 nan 0.000 0.544 110 S N 1.643 117.213 115.700 -0.217 0.000 2.060 110 S HA 0.267 4.737 4.470 0.000 0.000 0.156 110 S C -2.746 171.765 174.600 -0.149 0.000 1.690 110 S CA -0.419 57.667 58.200 -0.190 0.000 1.238 110 S CB 0.063 63.157 63.200 -0.178 0.000 1.150 110 S HN 0.584 nan 8.310 nan 0.000 0.437 111 P HA -0.065 nan 4.420 nan 0.000 0.260 111 P C 0.189 177.422 177.300 -0.113 0.000 1.172 111 P CA 0.140 63.011 63.100 -0.382 0.000 0.760 111 P CB 0.349 31.474 31.700 -0.958 0.000 0.773 112 V N 5.736 125.613 119.914 -0.061 0.000 2.557 112 V HA -0.057 4.063 4.120 0.000 0.000 0.301 112 V C 1.203 177.288 176.094 -0.015 0.000 1.026 112 V CA 0.698 62.939 62.300 -0.099 0.000 1.137 112 V CB 0.795 32.447 31.823 -0.286 0.000 0.917 112 V HN 0.420 nan 8.190 nan 0.000 0.484 113 V N 6.261 126.186 119.914 0.018 0.000 3.307 113 V HA 0.664 4.784 4.120 0.000 0.000 0.253 113 V C 0.726 176.830 176.094 0.017 0.000 1.149 113 V CA 1.203 63.516 62.300 0.021 0.000 1.112 113 V CB 0.231 32.057 31.823 0.004 0.000 0.777 113 V HN 1.367 nan 8.190 nan 0.000 0.464 114 A N -0.439 122.410 122.820 0.048 0.000 2.490 114 A HA 0.661 4.981 4.320 0.000 0.000 0.292 114 A C -1.187 176.479 177.584 0.136 0.000 1.047 114 A CA -0.355 51.718 52.037 0.060 0.000 0.632 114 A CB 1.042 20.051 19.000 0.015 0.000 1.323 114 A HN 0.230 nan 8.150 nan 0.000 0.448 115 E N -0.268 120.020 120.200 0.147 0.000 2.272 115 E HA 0.708 5.058 4.350 0.000 0.000 0.269 115 E C -2.076 174.699 176.600 0.292 0.000 0.877 115 E CA -0.442 56.077 56.400 0.199 0.000 0.755 115 E CB 1.691 31.433 29.700 0.070 0.000 1.192 115 E HN 0.989 nan 8.360 nan 0.000 0.422 116 F N 2.349 122.400 119.950 0.168 0.000 2.650 116 F HA 0.455 4.982 4.527 0.000 0.000 0.310 116 F C 0.455 176.343 175.800 0.147 0.000 1.112 116 F CA 0.312 58.376 58.000 0.107 0.000 0.986 116 F CB 1.936 40.948 39.000 0.019 0.000 1.285 116 F HN 0.615 nan 8.300 nan 0.000 0.440 117 G N 2.655 110.977 108.800 -0.797 0.000 2.296 117 G HA2 0.115 4.075 3.960 0.000 0.000 0.282 117 G HA3 0.115 4.075 3.960 0.000 0.000 0.282 117 G C 1.172 175.887 174.900 -0.309 0.000 1.014 117 G CA 1.174 45.936 45.100 -0.565 0.000 0.812 117 G HN 2.423 nan 8.290 nan 0.000 0.508 118 G N -2.019 106.619 108.800 -0.270 0.000 2.141 118 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 118 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 118 G C 0.044 174.639 174.900 -0.508 0.000 0.982 118 G CA 0.716 45.605 45.100 -0.351 0.000 0.662 118 G HN 1.328 nan 8.290 nan 0.000 0.527 119 H N -0.299 118.708 119.070 -0.104 0.000 2.637 119 H HA 0.501 5.057 4.556 0.000 0.000 0.363 119 H C 0.289 175.545 175.328 -0.119 0.000 1.131 119 H CA -0.664 55.246 56.048 -0.230 0.000 1.183 119 H CB 1.289 30.689 29.762 -0.603 0.000 1.637 119 H HN 0.218 nan 8.280 nan 0.000 0.531 120 R N 1.910 122.364 120.500 -0.077 0.000 2.349 120 R HA 0.311 4.651 4.340 0.000 0.000 0.299 120 R C -0.858 175.366 176.300 -0.128 0.000 1.027 120 R CA -0.424 55.602 56.100 -0.124 0.000 0.958 120 R CB 0.882 30.911 30.300 -0.452 0.000 1.047 120 R HN 0.467 nan 8.270 nan 0.000 0.468 121 Y N 0.249 120.590 120.300 0.069 0.000 2.429 121 Y HA 0.454 5.004 4.550 -0.000 0.000 0.342 121 Y C 0.371 176.364 175.900 0.154 0.000 1.004 121 Y CA -0.756 57.435 58.100 0.152 0.000 1.075 121 Y CB 2.035 40.547 38.460 0.087 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.625 124.641 122.820 0.326 0.000 2.286 122 A HA 0.622 4.942 4.320 0.000 0.000 0.286 122 A C 0.112 177.752 177.584 0.094 0.000 1.097 122 A CA -0.419 51.750 52.037 0.220 0.000 0.821 122 A CB 0.213 19.283 19.000 0.116 0.000 1.076 122 A HN 0.778 nan 8.150 nan 0.000 0.490 123 S N 0.293 116.003 115.700 0.016 0.000 2.671 123 S HA 0.825 5.295 4.470 0.000 0.000 0.272 123 S C 0.722 175.303 174.600 -0.032 0.000 1.174 123 S CA 0.183 58.370 58.200 -0.020 0.000 1.004 123 S CB 0.644 63.806 63.200 -0.064 0.000 1.077 123 S HN 2.701 nan 8.310 nan 0.000 0.553 124 G N -0.011 108.777 108.800 -0.019 0.000 2.472 124 G HA2 -0.057 3.903 3.960 0.000 0.000 0.205 124 G HA3 -0.057 3.903 3.960 0.000 0.000 0.205 124 G C -0.702 174.195 174.900 -0.006 0.000 1.270 124 G CA -0.202 44.890 45.100 -0.013 0.000 0.974 124 G HN 1.134 nan 8.290 nan 0.000 0.542 125 M N 0.336 119.930 119.600 -0.009 0.000 2.300 125 M HA 0.684 5.164 4.480 0.000 0.000 0.348 125 M C -0.687 175.606 176.300 -0.011 0.000 1.151 125 M CA -0.826 54.468 55.300 -0.009 0.000 1.046 125 M CB 1.719 34.316 32.600 -0.006 0.000 1.647 125 M HN 0.610 nan 8.290 nan 0.000 0.451 126 V N 6.738 126.643 119.914 -0.014 0.000 2.378 126 V HA 0.445 4.565 4.120 0.000 0.000 0.288 126 V C -0.249 175.836 176.094 -0.015 0.000 1.016 126 V CA -0.595 61.696 62.300 -0.014 0.000 0.840 126 V CB 1.394 33.204 31.823 -0.021 0.000 0.994 126 V HN 0.794 nan 8.190 nan 0.000 0.431 127 I N 4.937 125.506 120.570 -0.001 0.000 2.331 127 I HA 0.372 4.542 4.170 0.000 0.000 0.292 127 I C -0.412 175.715 176.117 0.017 0.000 0.998 127 I CA -0.598 60.709 61.300 0.012 0.000 1.267 127 I CB 1.905 39.920 38.000 0.025 0.000 1.386 127 I HN 0.291 nan 8.210 nan 0.000 0.476 128 V N 6.217 126.139 119.914 0.013 0.000 2.328 128 V HA 0.414 4.534 4.120 0.000 0.000 0.278 128 V C 0.156 176.316 176.094 0.109 0.000 1.021 128 V CA -0.030 62.288 62.300 0.030 0.000 0.838 128 V CB 1.170 32.943 31.823 -0.083 0.000 0.999 128 V HN 0.882 nan 8.190 nan 0.000 0.447 129 T N 2.896 117.557 114.554 0.177 0.000 2.572 129 T HA 0.889 5.239 4.350 0.000 0.000 0.274 129 T C -0.273 174.532 174.700 0.176 0.000 0.949 129 T CA 0.267 62.464 62.100 0.161 0.000 1.126 129 T CB 1.642 70.565 68.868 0.091 0.000 1.478 129 T HN 1.616 nan 8.240 nan 0.000 0.492 130 G N 1.047 109.898 108.800 0.085 0.000 2.406 130 G HA2 0.225 4.185 3.960 0.000 0.000 0.680 130 G HA3 0.225 4.185 3.960 0.000 0.000 0.680 130 G C -1.522 173.379 174.900 0.001 0.000 1.338 130 G CA -0.460 44.651 45.100 0.020 0.000 0.941 130 G HN 0.642 nan 8.290 nan 0.000 0.633 131 K N 0.445 120.828 120.400 -0.029 0.000 2.358 131 K HA 0.730 5.050 4.320 0.000 0.000 0.260 131 K C 0.486 177.055 176.600 -0.053 0.000 0.956 131 K CA 0.190 56.462 56.287 -0.025 0.000 0.834 131 K CB 1.259 33.749 32.500 -0.017 0.000 1.102 131 K HN 1.893 nan 8.250 nan 0.000 0.431 132 G N 1.993 110.765 108.800 -0.046 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 44.422 45.100 -0.063 0.000 0.873 132 G HN 0.500 nan 8.290 nan 0.000 0.494 133 N N 0.158 118.831 118.700 -0.045 0.000 2.290 133 N HA 0.041 4.781 4.740 0.000 0.000 0.179 133 N C 1.141 176.670 175.510 0.031 0.000 1.016 133 N CA 0.801 53.848 53.050 -0.006 0.000 0.871 133 N CB -0.122 38.363 38.487 -0.004 0.000 0.987 133 N HN 0.369 nan 8.380 nan 0.000 0.431 134 S N 0.693 116.382 115.700 -0.019 0.000 2.546 134 S HA 0.201 4.671 4.470 0.000 0.000 0.290 134 S C 0.810 175.559 174.600 0.247 0.000 1.262 134 S CA -0.415 57.832 58.200 0.079 0.000 1.083 134 S CB 0.459 63.504 63.200 -0.258 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.636 111.649 108.800 0.354 0.000 2.380 135 G HA2 0.291 4.251 3.960 0.000 0.000 0.262 135 G HA3 0.291 4.251 3.960 0.000 0.000 0.262 135 G C 0.492 175.610 174.900 0.363 0.000 1.243 135 G CA -0.626 44.661 45.100 0.312 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.147 121.710 120.400 0.271 0.000 2.116 136 K HA 0.002 4.322 4.320 0.000 0.000 0.203 136 K C 2.737 179.368 176.600 0.052 0.000 1.052 136 K CA 1.276 57.660 56.287 0.161 0.000 0.952 136 K CB -0.291 32.295 32.500 0.144 0.000 0.729 136 K HN 0.470 nan 8.250 nan 0.000 0.446 137 T N 1.464 116.084 114.554 0.110 0.000 2.684 137 T HA -0.085 4.265 4.350 0.000 0.000 0.267 137 T C -1.036 173.767 174.700 0.173 0.000 1.036 137 T CA 1.431 63.615 62.100 0.141 0.000 1.148 137 T CB -0.851 68.123 68.868 0.177 0.000 0.863 137 T HN 0.128 nan 8.240 nan 0.000 0.436 138 P HA 0.012 nan 4.420 nan 0.000 0.219 138 P C 1.664 178.954 177.300 -0.017 0.000 1.150 138 P CA 0.433 63.623 63.100 0.149 0.000 0.814 138 P CB -0.107 31.761 31.700 0.281 0.000 0.787 139 L N 0.447 121.583 121.223 -0.145 0.000 2.027 139 L HA -0.091 4.249 4.340 0.000 0.000 0.206 139 L C 2.104 178.747 176.870 -0.378 0.000 1.074 139 L CA 2.105 56.698 54.840 -0.411 0.000 0.745 139 L CB -1.214 40.327 42.059 -0.863 0.000 0.898 139 L HN -0.058 nan 8.230 nan 0.000 0.433 140 V N -2.738 116.995 119.914 -0.302 0.000 2.407 140 V HA -0.258 3.862 4.120 0.000 0.000 0.248 140 V C 2.535 178.370 176.094 -0.432 0.000 1.055 140 V CA 1.519 63.610 62.300 -0.348 0.000 1.049 140 V CB -1.258 30.386 31.823 -0.298 0.000 0.662 140 V HN 0.450 nan 8.190 nan 0.000 0.455 141 H N 0.902 119.826 119.070 -0.244 0.000 2.389 141 H HA 0.136 4.692 4.556 0.000 0.000 0.299 141 H C 2.503 177.594 175.328 -0.394 0.000 1.081 141 H CA 1.833 57.709 56.048 -0.286 0.000 1.345 141 H CB -0.136 29.596 29.762 -0.050 0.000 1.393 141 H HN 0.585 nan 8.280 nan 0.000 0.520 142 A N 0.920 123.617 122.820 -0.206 0.000 1.898 142 A HA -0.102 4.218 4.320 0.000 0.000 0.216 142 A C 2.440 179.776 177.584 -0.414 0.000 1.181 142 A CA 0.924 52.806 52.037 -0.259 0.000 0.620 142 A CB -0.609 18.253 19.000 -0.230 0.000 0.819 142 A HN 0.258 nan 8.150 nan 0.000 0.442 143 L N 0.066 121.012 121.223 -0.460 0.000 2.141 143 L HA 0.037 4.377 4.340 0.000 0.000 0.209 143 L C 2.373 178.892 176.870 -0.586 0.000 1.094 143 L CA 1.916 56.440 54.840 -0.528 0.000 0.763 143 L CB -0.922 40.861 42.059 -0.460 0.000 0.908 143 L HN 0.315 nan 8.230 nan 0.000 0.437 144 G N -1.296 107.088 108.800 -0.694 0.000 2.421 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 144 G C 1.514 175.943 174.900 -0.786 0.000 1.171 144 G CA 0.632 45.184 45.100 -0.914 0.000 0.775 144 G HN 0.400 nan 8.290 nan 0.000 0.543 145 E N 1.088 120.864 120.200 -0.707 0.000 2.072 145 E HA -0.046 4.304 4.350 0.000 0.000 0.191 145 E C 2.813 179.240 176.600 -0.289 0.000 0.985 145 E CA 1.130 57.394 56.400 -0.228 0.000 0.801 145 E CB -0.322 29.332 29.700 -0.077 0.000 0.750 145 E HN 0.271 nan 8.360 nan 0.000 0.452 146 A N 1.307 123.817 122.820 -0.516 0.000 1.873 146 A HA -0.105 4.215 4.320 0.000 0.000 0.215 146 A C 2.427 179.643 177.584 -0.613 0.000 1.186 146 A CA 1.195 52.739 52.037 -0.821 0.000 0.616 146 A CB -0.664 17.380 19.000 -1.594 0.000 0.823 146 A HN 0.300 nan 8.150 nan 0.000 0.442 147 L N -0.772 120.134 121.223 -0.528 0.000 2.291 147 L HA -0.033 4.307 4.340 0.000 0.000 0.214 147 L C 2.702 179.452 176.870 -0.200 0.000 1.120 147 L CA 0.725 55.358 54.840 -0.344 0.000 0.799 147 L CB -0.765 41.078 42.059 -0.359 0.000 0.925 147 L HN 0.498 nan 8.230 nan 0.000 0.446 148 G N -0.295 108.397 108.800 -0.180 0.000 2.422 148 G HA2 0.073 4.033 3.960 0.000 0.000 0.218 148 G HA3 0.073 4.033 3.960 0.000 0.000 0.218 148 G C 1.301 176.173 174.900 -0.046 0.000 1.146 148 G CA 0.848 45.905 45.100 -0.071 0.000 0.769 148 G HN 0.510 nan 8.290 nan 0.000 0.547 149 G N 0.581 109.348 108.800 -0.055 0.000 2.677 149 G HA2 -0.419 3.541 3.960 0.000 0.000 0.321 149 G HA3 -0.419 3.541 3.960 0.000 0.000 0.321 149 G C 1.280 176.189 174.900 0.014 0.000 1.181 149 G CA 1.068 46.165 45.100 -0.005 0.000 0.965 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 1.399 121.810 120.400 0.019 0.000 2.305 150 K HA 0.127 4.447 4.320 0.000 0.000 0.199 150 K C 0.108 176.721 176.600 0.022 0.000 1.047 150 K CA 0.838 57.139 56.287 0.024 0.000 0.976 150 K CB 0.048 32.564 32.500 0.027 0.000 0.765 150 K HN 0.475 nan 8.250 nan 0.000 0.474 151 D N 1.112 121.523 120.400 0.018 0.000 2.277 151 D HA 0.164 4.804 4.640 0.000 0.000 0.250 151 D C -0.213 176.099 176.300 0.020 0.000 1.032 151 D CA -0.284 53.728 54.000 0.021 0.000 0.947 151 D CB 1.273 42.085 40.800 0.020 0.000 1.159 151 D HN -0.148 nan 8.370 nan 0.000 0.460 152 K N 0.349 120.750 120.400 0.003 0.000 2.168 152 K HA 0.244 4.564 4.320 0.000 0.000 0.258 152 K C -0.339 176.235 176.600 -0.044 0.000 1.010 152 K CA -0.510 55.747 56.287 -0.050 0.000 0.929 152 K CB 0.630 33.054 32.500 -0.126 0.000 0.998 152 K HN 0.429 nan 8.250 nan 0.000 0.479 153 Y N -1.367 118.858 120.300 -0.125 0.000 2.457 153 Y HA 0.650 5.200 4.550 -0.000 0.000 0.333 153 Y C -0.558 175.212 175.900 -0.217 0.000 1.119 153 Y CA -1.451 56.551 58.100 -0.163 0.000 1.143 153 Y CB 0.972 39.344 38.460 -0.147 0.000 1.230 153 Y HN 0.483 nan 8.280 nan 0.000 0.469 154 A N 1.784 124.500 122.820 -0.173 0.000 2.301 154 A HA 0.670 4.990 4.320 0.000 0.000 0.312 154 A C -0.560 176.988 177.584 -0.061 0.000 1.182 154 A CA -0.619 51.247 52.037 -0.284 0.000 0.826 154 A CB 0.292 19.056 19.000 -0.392 0.000 1.134 154 A HN 0.808 nan 8.150 nan 0.000 0.501 155 T N 2.085 116.587 114.554 -0.087 0.000 2.786 155 T HA 0.470 4.820 4.350 0.000 0.000 0.283 155 T C -0.563 174.127 174.700 -0.016 0.000 0.992 155 T CA -0.252 61.855 62.100 0.011 0.000 0.954 155 T CB 1.028 69.948 68.868 0.086 0.000 0.934 155 T HN 0.397 nan 8.240 nan 0.000 0.440 156 V N 5.167 125.089 119.914 0.014 0.000 2.350 156 V HA 0.441 4.561 4.120 0.000 0.000 0.276 156 V C 0.350 176.499 176.094 0.091 0.000 1.028 156 V CA -0.768 61.560 62.300 0.046 0.000 0.860 156 V CB 0.986 32.851 31.823 0.071 0.000 0.990 156 V HN 0.695 nan 8.190 nan 0.000 0.453 157 R N 4.060 124.564 120.500 0.007 0.000 2.407 157 R HA 0.680 5.020 4.340 0.000 0.000 0.303 157 R C -1.303 175.069 176.300 0.119 0.000 0.981 157 R CA -0.462 55.569 56.100 -0.115 0.000 0.905 157 R CB 1.849 31.703 30.300 -0.743 0.000 1.099 157 R HN 0.593 nan 8.270 nan 0.000 0.459 158 F N 0.168 120.164 119.950 0.077 0.000 2.615 158 F HA 0.366 4.893 4.527 -0.000 0.000 0.312 158 F C 0.272 176.120 175.800 0.080 0.000 1.119 158 F CA -0.358 57.637 58.000 -0.007 0.000 0.979 158 F CB 1.961 40.643 39.000 -0.531 0.000 1.266 158 F HN 0.708 nan 8.300 nan 0.000 0.444 159 G N 3.228 111.587 108.800 -0.735 0.000 2.323 159 G HA2 -0.191 3.769 3.960 0.000 0.000 0.292 159 G HA3 -0.191 3.769 3.960 0.000 0.000 0.292 159 G C -0.534 174.148 174.900 -0.364 0.000 1.040 159 G CA 0.673 45.343 45.100 -0.716 0.000 0.942 159 G HN 0.734 nan 8.290 nan 0.000 0.506 160 E N -0.406 119.590 120.200 -0.340 0.000 2.266 160 E HA 0.584 4.934 4.350 0.000 0.000 0.268 160 E C -2.067 174.259 176.600 -0.458 0.000 0.879 160 E CA -2.278 53.812 56.400 -0.517 0.000 0.762 160 E CB 1.964 31.100 29.700 -0.939 0.000 1.199 160 E HN -0.010 nan 8.360 nan 0.000 0.422 161 P HA 0.140 nan 4.420 nan 0.000 0.225 161 P C -0.942 176.245 177.300 -0.188 0.000 1.768 161 P CA -0.067 62.915 63.100 -0.196 0.000 0.943 161 P CB -0.103 31.515 31.700 -0.136 0.000 1.936 162 L N 0.370 121.442 121.223 -0.252 0.000 2.301 162 L HA 0.395 4.735 4.340 0.000 0.000 0.264 162 L C 0.817 177.728 176.870 0.068 0.000 1.016 162 L CA -1.120 53.645 54.840 -0.124 0.000 0.821 162 L CB 1.561 43.489 42.059 -0.218 0.000 1.346 162 L HN 0.040 nan 8.230 nan 0.000 0.429 163 S N -0.404 115.357 115.700 0.101 0.000 2.560 163 S HA 0.408 4.878 4.470 0.000 0.000 0.284 163 S C 1.047 175.757 174.600 0.184 0.000 1.327 163 S CA 0.209 58.477 58.200 0.114 0.000 1.055 163 S CB 0.565 63.805 63.200 0.066 0.000 0.868 163 S HN 1.475 nan 8.310 nan 0.000 0.506 164 G N 1.182 110.057 108.800 0.125 0.000 2.189 164 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 164 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 164 G C -0.139 174.809 174.900 0.079 0.000 0.975 164 G CA 0.482 45.631 45.100 0.083 0.000 0.644 164 G HN 0.841 nan 8.290 nan 0.000 0.537 165 Y N 0.944 121.255 120.300 0.019 0.000 2.359 165 Y HA 0.395 4.945 4.550 -0.000 0.000 0.334 165 Y C 0.903 176.826 175.900 0.038 0.000 1.058 165 Y CA -0.156 57.959 58.100 0.025 0.000 1.244 165 Y CB 0.726 39.180 38.460 -0.011 0.000 1.187 165 Y HN 0.307 nan 8.280 nan 0.000 0.510 166 N N 1.052 119.848 118.700 0.161 0.000 2.530 166 N HA 0.059 4.799 4.740 0.000 0.000 0.273 166 N C 0.374 176.030 175.510 0.244 0.000 1.173 166 N CA 0.311 53.479 53.050 0.197 0.000 0.967 166 N CB 0.830 39.446 38.487 0.215 0.000 1.109 166 N HN 0.674 nan 8.380 nan 0.000 0.453 167 T N -1.636 113.035 114.554 0.195 0.000 3.111 167 T HA 0.151 4.501 4.350 0.000 0.000 0.284 167 T C -0.212 174.683 174.700 0.326 0.000 0.983 167 T CA -0.523 61.626 62.100 0.081 0.000 0.900 167 T CB -0.191 68.660 68.868 -0.029 0.000 1.132 167 T HN 0.450 nan 8.240 nan 0.000 0.531 168 D N 0.802 121.438 120.400 0.394 0.000 2.317 168 D HA 0.225 4.865 4.640 0.000 0.000 0.234 168 D C 0.459 177.011 176.300 0.420 0.000 1.112 168 D CA -0.802 53.413 54.000 0.358 0.000 0.840 168 D CB 0.937 41.871 40.800 0.223 0.000 1.078 168 D HN 0.065 nan 8.370 nan 0.000 0.486 169 F N 4.910 125.040 119.950 0.300 0.000 2.120 169 F HA -0.267 4.260 4.527 0.000 0.000 0.300 169 F C 1.660 177.528 175.800 0.112 0.000 1.095 169 F CA 1.505 59.593 58.000 0.145 0.000 1.249 169 F CB 0.106 39.214 39.000 0.180 0.000 0.995 169 F HN 0.383 nan 8.300 nan 0.000 0.480 170 N N 0.040 118.883 118.700 0.239 0.000 2.244 170 N HA -0.124 4.616 4.740 0.000 0.000 0.183 170 N C 1.984 177.503 175.510 0.015 0.000 1.016 170 N CA 1.397 54.520 53.050 0.122 0.000 0.866 170 N CB -0.549 38.053 38.487 0.192 0.000 0.980 170 N HN 0.251 nan 8.380 nan 0.000 0.430 171 V N 0.802 120.746 119.914 0.050 0.000 2.548 171 V HA -0.140 3.980 4.120 0.000 0.000 0.249 171 V C 1.930 178.007 176.094 -0.029 0.000 1.055 171 V CA 0.847 63.169 62.300 0.036 0.000 1.065 171 V CB -0.604 31.273 31.823 0.090 0.000 0.681 171 V HN 0.129 nan 8.190 nan 0.000 0.462 172 F N 1.870 121.621 119.950 -0.332 0.000 2.069 172 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 172 F C 2.330 177.818 175.800 -0.520 0.000 1.113 172 F CA 2.222 59.885 58.000 -0.562 0.000 1.214 172 F CB -0.643 37.630 39.000 -1.211 0.000 0.978 172 F HN 0.117 nan 8.300 nan 0.000 0.474 173 V N -1.826 117.661 119.914 -0.710 0.000 2.626 173 V HA -0.201 3.919 4.120 0.000 0.000 0.252 173 V C 2.179 178.040 176.094 -0.390 0.000 1.067 173 V CA 2.191 64.098 62.300 -0.653 0.000 1.081 173 V CB -0.948 30.611 31.823 -0.440 0.000 0.686 173 V HN 0.452 nan 8.190 nan 0.000 0.468 174 D N 0.695 120.962 120.400 -0.222 0.000 2.097 174 D HA -0.201 4.439 4.640 0.000 0.000 0.197 174 D C 1.746 177.908 176.300 -0.231 0.000 0.984 174 D CA 1.736 55.681 54.000 -0.093 0.000 0.826 174 D CB -0.023 40.799 40.800 0.036 0.000 0.973 174 D HN 0.487 nan 8.370 nan 0.000 0.460 175 D N 0.428 120.696 120.400 -0.220 0.000 2.144 175 D HA -0.098 4.542 4.640 0.000 0.000 0.199 175 D C 2.282 178.414 176.300 -0.279 0.000 0.984 175 D CA 0.447 54.330 54.000 -0.196 0.000 0.834 175 D CB -0.175 40.555 40.800 -0.117 0.000 0.955 175 D HN 0.394 nan 8.370 nan 0.000 0.465 176 I N 1.062 121.372 120.570 -0.434 0.000 2.202 176 I HA -0.222 3.948 4.170 0.000 0.000 0.242 176 I C 2.507 178.398 176.117 -0.375 0.000 1.091 176 I CA 0.894 61.934 61.300 -0.432 0.000 1.368 176 I CB -0.232 37.394 38.000 -0.623 0.000 1.058 176 I HN -0.084 nan 8.210 nan 0.000 0.410 177 A N 1.010 123.535 122.820 -0.492 0.000 1.883 177 A HA -0.269 4.051 4.320 0.000 0.000 0.217 177 A C 2.445 179.716 177.584 -0.522 0.000 1.186 177 A CA 2.021 53.683 52.037 -0.625 0.000 0.624 177 A CB -0.715 17.607 19.000 -1.130 0.000 0.822 177 A HN 0.381 nan 8.150 nan 0.000 0.444 178 R N -0.364 119.849 120.500 -0.479 0.000 2.081 178 R HA -0.092 4.248 4.340 0.000 0.000 0.235 178 R C 2.264 178.504 176.300 -0.101 0.000 1.131 178 R CA 1.553 57.493 56.100 -0.268 0.000 0.960 178 R CB -0.455 29.739 30.300 -0.177 0.000 0.856 178 R HN 0.418 nan 8.270 nan 0.000 0.436 179 A N 1.018 123.793 122.820 -0.075 0.000 1.877 179 A HA -0.165 4.155 4.320 0.000 0.000 0.216 179 A C 2.236 179.875 177.584 0.093 0.000 1.186 179 A CA 1.706 53.781 52.037 0.063 0.000 0.620 179 A CB -0.453 18.542 19.000 -0.009 0.000 0.822 179 A HN 0.392 nan 8.150 nan 0.000 0.443 180 M N -0.908 118.707 119.600 0.024 0.000 2.296 180 M HA 0.001 4.481 4.480 0.000 0.000 0.265 180 M C 1.888 178.329 176.300 0.235 0.000 1.064 180 M CA 0.976 56.358 55.300 0.137 0.000 1.109 180 M CB -0.353 32.309 32.600 0.102 0.000 1.396 180 M HN 0.347 nan 8.290 nan 0.000 0.430 181 L N -0.542 120.754 121.223 0.122 0.000 2.240 181 L HA -0.142 4.198 4.340 0.000 0.000 0.211 181 L C 1.920 178.822 176.870 0.053 0.000 1.106 181 L CA 1.071 55.993 54.840 0.137 0.000 0.793 181 L CB -0.105 41.974 42.059 0.035 0.000 0.927 181 L HN 0.372 nan 8.230 nan 0.000 0.446 182 Q N -2.163 117.630 119.800 -0.011 0.000 2.214 182 Q HA 0.211 4.551 4.340 0.000 0.000 0.229 182 Q C -0.396 175.321 176.000 -0.471 0.000 0.835 182 Q CA 0.036 55.695 55.803 -0.241 0.000 0.953 182 Q CB 1.105 29.608 28.738 -0.390 0.000 1.131 182 Q HN 0.414 nan 8.270 nan 0.000 0.501 183 H N -1.117 118.074 119.070 0.201 0.000 2.961 183 H HA 0.297 4.853 4.556 0.000 0.000 0.371 183 H C -0.013 175.218 175.328 -0.162 0.000 1.190 183 H CA -0.540 55.551 56.048 0.070 0.000 1.138 183 H CB 1.858 31.614 29.762 -0.009 0.000 1.816 183 H HN -0.078 nan 8.280 nan 0.000 0.551 184 R N 0.866 121.049 120.500 -0.528 0.000 2.100 184 R HA 0.120 4.460 4.340 0.000 0.000 0.220 184 R C -0.189 175.899 176.300 -0.354 0.000 1.091 184 R CA 0.638 56.147 56.100 -0.985 0.000 0.986 184 R CB 0.486 30.060 30.300 -1.210 0.000 0.888 184 R HN 0.225 nan 8.270 nan 0.000 0.444 185 V N 2.322 122.126 119.914 -0.183 0.000 2.378 185 V HA 0.382 4.502 4.120 0.000 0.000 0.288 185 V C -0.482 175.594 176.094 -0.031 0.000 1.016 185 V CA -0.576 61.661 62.300 -0.106 0.000 0.840 185 V CB 1.664 33.427 31.823 -0.100 0.000 0.994 185 V HN 0.102 nan 8.190 nan 0.000 0.431 186 I N 4.746 125.291 120.570 -0.042 0.000 2.509 186 I HA 0.582 4.752 4.170 0.000 0.000 0.293 186 I C -0.701 175.387 176.117 -0.048 0.000 1.020 186 I CA -0.972 60.317 61.300 -0.019 0.000 1.088 186 I CB 2.403 40.393 38.000 -0.016 0.000 1.267 186 I HN 0.245 nan 8.210 nan 0.000 0.430 187 V N 6.791 126.691 119.914 -0.023 0.000 2.448 187 V HA 0.466 4.586 4.120 0.000 0.000 0.295 187 V C -0.147 175.929 176.094 -0.029 0.000 1.025 187 V CA -0.453 61.796 62.300 -0.085 0.000 0.859 187 V CB 2.083 33.799 31.823 -0.178 0.000 0.988 187 V HN 0.473 nan 8.190 nan 0.000 0.431 188 I N 3.994 124.561 120.570 -0.006 0.000 2.354 188 I HA 0.337 4.507 4.170 0.000 0.000 0.286 188 I C -0.641 175.533 176.117 0.094 0.000 1.007 188 I CA -0.329 61.029 61.300 0.096 0.000 1.167 188 I CB 1.566 39.663 38.000 0.161 0.000 1.320 188 I HN 0.523 nan 8.210 nan 0.000 0.458 189 D N 5.923 126.401 120.400 0.129 0.000 2.396 189 D HA 0.261 4.901 4.640 0.000 0.000 0.225 189 D C -0.365 176.056 176.300 0.202 0.000 1.121 189 D CA 0.442 54.531 54.000 0.148 0.000 0.853 189 D CB 0.850 41.773 40.800 0.205 0.000 1.043 189 D HN 0.497 nan 8.370 nan 0.000 0.500 190 S N 3.341 119.126 115.700 0.142 0.000 3.225 190 S HA -0.132 4.338 4.470 0.000 0.000 0.812 190 S C 0.414 175.096 174.600 0.137 0.000 0.610 190 S CA -0.426 57.838 58.200 0.107 0.000 1.518 190 S CB -1.107 62.128 63.200 0.058 0.000 1.023 190 S HN 0.605 nan 8.310 nan 0.000 0.891 191 L N 3.305 124.608 121.223 0.132 0.000 2.611 191 L HA 0.171 4.511 4.340 0.000 0.000 0.229 191 L C 1.478 178.431 176.870 0.138 0.000 1.137 191 L CA 0.194 55.137 54.840 0.172 0.000 0.901 191 L CB -0.160 41.990 42.059 0.152 0.000 1.098 191 L HN 0.645 nan 8.230 nan 0.000 0.456 192 K N 0.176 120.621 120.400 0.075 0.000 2.188 192 K HA -0.073 4.247 4.320 0.000 0.000 0.246 192 K C 0.653 177.274 176.600 0.036 0.000 1.026 192 K CA 0.315 56.620 56.287 0.029 0.000 0.871 192 K CB 0.487 32.969 32.500 -0.029 0.000 1.042 192 K HN 0.120 nan 8.250 nan 0.000 0.509 193 N N -1.828 116.879 118.700 0.011 0.000 3.078 193 N HA -0.270 4.470 4.740 0.000 0.000 0.221 193 N C 0.234 175.829 175.510 0.143 0.000 0.163 193 N CA 1.689 54.761 53.050 0.037 0.000 3.866 193 N CB -1.631 36.819 38.487 -0.062 0.000 1.005 193 N HN 0.472 nan 8.380 nan 0.000 0.246 194 V N 3.211 123.282 119.914 0.262 0.000 3.051 194 V HA 0.387 4.507 4.120 0.000 0.000 0.306 194 V C 1.379 177.577 176.094 0.175 0.000 1.083 194 V CA 0.144 62.608 62.300 0.273 0.000 1.104 194 V CB -0.085 31.990 31.823 0.421 0.000 1.027 194 V HN 0.397 nan 8.190 nan 0.000 0.483 208 S N 5.827 121.492 115.700 -0.058 0.000 2.584 208 S HA 0.330 4.800 4.470 0.000 0.000 0.270 208 S C 1.196 175.768 174.600 -0.048 0.000 1.346 208 S CA -0.190 57.956 58.200 -0.090 0.000 1.018 208 S CB 1.204 64.293 63.200 -0.185 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.328 121.808 120.500 -0.033 0.000 2.096 209 R HA -0.039 4.301 4.340 0.000 0.000 0.235 209 R C 2.551 178.899 176.300 0.079 0.000 1.127 209 R CA 1.361 57.486 56.100 0.042 0.000 0.968 209 R CB -1.128 29.188 30.300 0.026 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 G N 0.718 109.500 108.800 -0.030 0.000 2.421 210 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 210 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 210 G C 1.548 176.459 174.900 0.019 0.000 1.171 210 G CA 0.804 45.909 45.100 0.008 0.000 0.775 210 G HN 0.410 nan 8.290 nan 0.000 0.543 211 A N 0.259 122.923 122.820 -0.259 0.000 1.902 211 A HA 0.039 4.359 4.320 0.000 0.000 0.217 211 A C 2.195 179.871 177.584 0.152 0.000 1.181 211 A CA 1.635 53.661 52.037 -0.018 0.000 0.623 211 A CB -0.561 18.392 19.000 -0.079 0.000 0.818 211 A HN 0.391 nan 8.150 nan 0.000 0.443 212 F N 1.155 121.111 119.950 0.009 0.000 2.146 212 F HA -0.148 4.379 4.527 0.000 0.000 0.298 212 F C 1.804 177.638 175.800 0.057 0.000 1.096 212 F CA 1.947 59.968 58.000 0.033 0.000 1.275 212 F CB -0.136 38.871 39.000 0.012 0.000 1.008 212 F HN 0.234 nan 8.300 nan 0.000 0.480 213 D N 0.420 120.895 120.400 0.126 0.000 2.097 213 D HA -0.185 4.455 4.640 0.000 0.000 0.195 213 D C 2.529 178.827 176.300 -0.004 0.000 0.989 213 D CA 1.021 55.050 54.000 0.049 0.000 0.827 213 D CB -0.685 40.191 40.800 0.126 0.000 0.966 213 D HN 0.240 nan 8.370 nan 0.000 0.456 214 L N 0.986 122.260 121.223 0.085 0.000 2.012 214 L HA -0.157 4.183 4.340 0.000 0.000 0.210 214 L C 2.271 179.144 176.870 0.005 0.000 1.073 214 L CA 1.304 56.190 54.840 0.075 0.000 0.748 214 L CB -0.794 41.402 42.059 0.227 0.000 0.891 214 L HN 0.071 nan 8.230 nan 0.000 0.431 215 L N 0.314 121.526 121.223 -0.017 0.000 2.079 215 L HA -0.172 4.168 4.340 0.000 0.000 0.210 215 L C 2.584 179.373 176.870 -0.135 0.000 1.081 215 L CA 2.295 57.096 54.840 -0.065 0.000 0.752 215 L CB -0.626 41.380 42.059 -0.088 0.000 0.896 215 L HN 0.518 nan 8.230 nan 0.000 0.433 216 S N -3.127 112.437 115.700 -0.227 0.000 2.556 216 S HA 0.099 4.569 4.470 0.000 0.000 0.216 216 S C 1.158 175.699 174.600 -0.097 0.000 0.970 216 S CA 0.158 58.239 58.200 -0.199 0.000 0.912 216 S CB -0.135 62.867 63.200 -0.330 0.000 0.790 216 S HN 0.437 nan 8.310 nan 0.000 0.504 217 D N 1.435 121.793 120.400 -0.070 0.000 2.525 217 D HA 0.262 4.902 4.640 0.000 0.000 0.248 217 D C 1.696 177.977 176.300 -0.031 0.000 1.000 217 D CA 0.069 54.047 54.000 -0.036 0.000 0.923 217 D CB -0.292 40.488 40.800 -0.034 0.000 1.101 217 D HN 0.324 nan 8.370 nan 0.000 0.493 218 I N 1.490 122.034 120.570 -0.044 0.000 2.248 218 I HA -0.239 3.931 4.170 0.000 0.000 0.248 218 I C 2.085 178.198 176.117 -0.008 0.000 1.107 218 I CA 1.670 62.944 61.300 -0.043 0.000 1.373 218 I CB -0.026 37.944 38.000 -0.051 0.000 1.055 218 I HN 0.006 nan 8.210 nan 0.000 0.418 219 G N -0.158 108.640 108.800 -0.004 0.000 2.421 219 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 219 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 219 G C 1.721 176.640 174.900 0.032 0.000 1.171 219 G CA 0.713 45.817 45.100 0.007 0.000 0.775 219 G HN 0.562 nan 8.290 nan 0.000 0.543 220 A N 0.429 123.276 122.820 0.044 0.000 1.930 220 A HA 0.105 4.425 4.320 0.000 0.000 0.217 220 A C 2.466 180.152 177.584 0.171 0.000 1.175 220 A CA 1.676 53.765 52.037 0.087 0.000 0.627 220 A CB -0.324 18.727 19.000 0.084 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.454 119.241 119.600 0.158 0.000 2.086 221 M HA -0.153 4.327 4.480 0.000 0.000 0.261 221 M C 2.557 179.117 176.300 0.434 0.000 1.067 221 M CA 1.606 57.078 55.300 0.286 0.000 1.116 221 M CB -0.428 32.157 32.600 -0.025 0.000 1.348 221 M HN 0.462 nan 8.290 nan 0.000 0.407 222 A N 0.294 123.242 122.820 0.213 0.000 1.898 222 A HA -0.028 4.292 4.320 0.000 0.000 0.216 222 A C 2.369 180.031 177.584 0.130 0.000 1.181 222 A CA 1.865 54.009 52.037 0.179 0.000 0.620 222 A CB -0.999 18.049 19.000 0.080 0.000 0.819 222 A HN 0.498 nan 8.150 nan 0.000 0.442 223 A N -0.627 122.232 122.820 0.065 0.000 1.933 223 A HA -0.058 4.262 4.320 0.000 0.000 0.218 223 A C 2.414 179.958 177.584 -0.067 0.000 1.175 223 A CA 2.028 54.034 52.037 -0.051 0.000 0.628 223 A CB -0.767 18.194 19.000 -0.066 0.000 0.814 223 A HN 0.442 nan 8.150 nan 0.000 0.444 224 S N -0.890 114.878 115.700 0.113 0.000 2.383 224 S HA -0.125 4.345 4.470 0.000 0.000 0.227 224 S C 2.084 176.794 174.600 0.183 0.000 1.026 224 S CA 1.576 59.883 58.200 0.178 0.000 0.981 224 S CB -0.233 63.096 63.200 0.215 0.000 0.818 224 S HN 0.654 nan 8.310 nan 0.000 0.472 225 R N 0.860 121.437 120.500 0.129 0.000 2.119 225 R HA 0.101 4.441 4.340 0.000 0.000 0.222 225 R C 1.303 177.792 176.300 0.315 0.000 1.088 225 R CA 1.346 57.499 56.100 0.089 0.000 0.984 225 R CB -0.409 30.020 30.300 0.216 0.000 0.884 225 R HN 0.396 nan 8.270 nan 0.000 0.447 226 G N -0.814 108.110 108.800 0.206 0.000 2.134 226 G HA2 -0.253 3.707 3.960 0.000 0.000 0.209 226 G HA3 -0.253 3.707 3.960 0.000 0.000 0.209 226 G C 0.205 175.249 174.900 0.241 0.000 0.993 226 G CA 0.109 45.313 45.100 0.172 0.000 0.669 226 G HN 0.585 nan 8.290 nan 0.000 0.519 227 C N -0.919 118.513 119.300 0.219 0.000 2.349 227 C HA 0.915 5.375 4.460 0.000 0.000 0.361 227 C C 0.722 175.724 174.990 0.019 0.000 1.189 227 C CA -0.940 58.124 59.018 0.078 0.000 2.155 227 C CB 1.791 29.616 27.740 0.141 0.000 2.336 227 C HN 1.032 nan 8.230 nan 0.000 0.540 228 V N 2.160 122.051 119.914 -0.038 0.000 2.495 228 V HA 0.660 4.780 4.120 0.000 0.000 0.298 228 V C -0.594 175.475 176.094 -0.043 0.000 1.031 228 V CA -0.226 62.053 62.300 -0.035 0.000 0.871 228 V CB 1.748 33.541 31.823 -0.050 0.000 0.988 228 V HN 0.906 nan 8.190 nan 0.000 0.432 229 V N 8.397 128.293 119.914 -0.030 0.000 2.347 229 V HA 0.478 4.598 4.120 0.000 0.000 0.280 229 V C 0.006 176.071 176.094 -0.049 0.000 1.021 229 V CA -0.330 61.948 62.300 -0.037 0.000 0.847 229 V CB 1.375 33.184 31.823 -0.024 0.000 0.990 229 V HN 0.719 nan 8.190 nan 0.000 0.444 230 I N 4.939 125.462 120.570 -0.078 0.000 2.307 230 I HA 0.623 4.793 4.170 0.000 0.000 0.287 230 I C 0.466 176.536 176.117 -0.079 0.000 1.054 230 I CA -0.137 61.101 61.300 -0.103 0.000 1.218 230 I CB 1.170 39.061 38.000 -0.183 0.000 1.398 230 I HN 0.636 nan 8.210 nan 0.000 0.475 231 A N 4.890 127.688 122.820 -0.036 0.000 2.303 231 A HA 0.686 5.006 4.320 0.000 0.000 0.320 231 A C 0.137 177.727 177.584 0.009 0.000 1.192 231 A CA -0.547 51.494 52.037 0.007 0.000 0.821 231 A CB 0.987 20.019 19.000 0.053 0.000 1.188 231 A HN 0.681 nan 8.150 nan 0.000 0.492 232 S N 1.579 117.291 115.700 0.019 0.000 2.562 232 S HA 0.644 5.114 4.470 0.000 0.000 0.275 232 S C -0.597 174.040 174.600 0.061 0.000 1.281 232 S CA -0.442 57.777 58.200 0.032 0.000 1.045 232 S CB 1.106 64.326 63.200 0.033 0.000 0.962 232 S HN 1.441 nan 8.310 nan 0.000 0.503 233 L N 2.441 123.704 121.223 0.067 0.000 2.555 233 L HA 0.553 4.893 4.340 0.000 0.000 0.264 233 L C -1.648 175.262 176.870 0.067 0.000 0.972 233 L CA -0.449 54.432 54.840 0.067 0.000 0.876 233 L CB 1.334 43.432 42.059 0.067 0.000 1.216 233 L HN 0.759 nan 8.230 nan 0.000 0.415 234 N N 6.385 125.118 118.700 0.056 0.000 2.444 234 N HA 0.466 5.206 4.740 0.000 0.000 0.271 234 N C -2.172 173.360 175.510 0.038 0.000 1.069 234 N CA -1.174 51.906 53.050 0.050 0.000 0.965 234 N CB 1.129 39.639 38.487 0.039 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 0.164 177.475 177.300 0.018 0.000 1.650 235 P CA 0.049 63.165 63.100 0.027 0.000 0.846 235 P CB -0.173 31.541 31.700 0.024 0.000 1.758 236 T N -0.015 114.549 114.554 0.016 0.000 2.217 236 T HA -0.210 4.140 4.350 0.000 0.000 0.206 236 T C 1.016 175.719 174.700 0.005 0.000 1.634 236 T CA 1.460 63.565 62.100 0.008 0.000 1.183 236 T CB -1.047 67.822 68.868 0.002 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.625 117.328 115.700 0.004 0.000 2.593 237 S HA -0.042 4.428 4.470 0.000 0.000 0.300 237 S C 0.630 175.234 174.600 0.006 0.000 1.267 237 S CA -0.078 58.124 58.200 0.003 0.000 1.065 237 S CB -0.369 62.833 63.200 0.004 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.101 121.803 118.700 0.003 0.000 2.378 238 N HA 0.046 4.786 4.740 0.000 0.000 0.243 238 N C -1.012 174.501 175.510 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 38.686 38.487 0.001 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.505 121.909 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 0.000 0.000 0.237 239 D C 1.217 177.522 176.300 0.009 0.000 1.190 239 D CA -0.492 53.512 54.000 0.006 0.000 0.867 239 D CB 0.568 41.372 40.800 0.006 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.666 124.071 120.400 0.008 0.000 2.401 240 D HA -0.307 4.333 4.640 0.000 0.000 0.217 240 D C 1.192 177.500 176.300 0.013 0.000 0.978 240 D CA 0.927 54.933 54.000 0.010 0.000 0.951 240 D CB 0.023 40.828 40.800 0.007 0.000 0.879 240 D HN 0.680 nan 8.370 nan 0.000 0.497 241 K N 1.207 121.615 120.400 0.013 0.000 2.262 241 K HA -0.017 4.303 4.320 0.000 0.000 0.200 241 K C 2.434 179.048 176.600 0.024 0.000 1.049 241 K CA 0.797 57.094 56.287 0.016 0.000 0.979 241 K CB -0.318 32.190 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.414 118.170 120.570 0.023 0.000 4.035 242 I HA 0.111 4.281 4.170 0.000 0.000 0.321 242 I C 1.375 177.510 176.117 0.030 0.000 1.289 242 I CA -0.258 61.061 61.300 0.031 0.000 1.236 242 I CB 0.513 38.531 38.000 0.029 0.000 1.076 242 I HN -0.192 nan 8.210 nan 0.000 0.418 243 V N 1.690 121.618 119.914 0.023 0.000 2.626 243 V HA -0.162 3.958 4.120 0.000 0.000 0.252 243 V C 2.494 178.602 176.094 0.023 0.000 1.067 243 V CA 2.027 64.340 62.300 0.021 0.000 1.081 243 V CB -0.690 31.142 31.823 0.014 0.000 0.686 243 V HN 0.426 nan 8.190 nan 0.000 0.468 244 E N -0.060 120.155 120.200 0.025 0.000 2.299 244 E HA -0.064 4.286 4.350 0.000 0.000 0.193 244 E C 1.745 178.367 176.600 0.036 0.000 0.998 244 E CA 0.308 56.724 56.400 0.027 0.000 0.851 244 E CB -0.079 29.636 29.700 0.025 0.000 0.795 244 E HN 0.436 nan 8.360 nan 0.000 0.492 245 L N -0.567 120.682 121.223 0.042 0.000 2.313 245 L HA 0.024 4.364 4.340 0.000 0.000 0.214 245 L C 1.665 178.565 176.870 0.050 0.000 1.119 245 L CA 1.052 55.925 54.840 0.055 0.000 0.809 245 L CB -0.046 42.052 42.059 0.065 0.000 0.933 245 L HN 0.024 nan 8.230 nan 0.000 0.449 246 V N -0.566 119.373 119.914 0.042 0.000 2.446 246 V HA -0.153 3.967 4.120 0.000 0.000 0.244 246 V C 2.393 178.507 176.094 0.033 0.000 1.039 246 V CA 1.465 63.789 62.300 0.039 0.000 1.045 246 V CB -0.511 31.333 31.823 0.036 0.000 0.681 246 V HN 0.393 nan 8.190 nan 0.000 0.459 247 K N -0.053 120.364 120.400 0.028 0.000 2.288 247 K HA -0.167 4.153 4.320 0.000 0.000 0.201 247 K C 2.072 178.686 176.600 0.022 0.000 1.048 247 K CA 1.172 57.472 56.287 0.023 0.000 0.956 247 K CB 0.053 32.564 32.500 0.019 0.000 0.746 247 K HN 0.370 nan 8.250 nan 0.000 0.461 248 E N 1.367 121.584 120.200 0.028 0.000 2.060 248 E HA -0.035 4.315 4.350 0.000 0.000 0.189 248 E C 1.826 178.440 176.600 0.022 0.000 0.974 248 E CA 1.232 57.649 56.400 0.029 0.000 0.808 248 E CB -0.137 29.588 29.700 0.042 0.000 0.768 248 E HN 0.188 nan 8.360 nan 0.000 0.453 249 A N 0.144 122.980 122.820 0.026 0.000 1.908 249 A HA -0.190 4.130 4.320 0.000 0.000 0.218 249 A C 2.437 180.029 177.584 0.014 0.000 1.181 249 A CA 2.153 54.201 52.037 0.018 0.000 0.627 249 A CB -0.860 18.159 19.000 0.031 0.000 0.818 249 A HN 0.306 nan 8.150 nan 0.000 0.445 250 S N -1.011 114.700 115.700 0.019 0.000 2.368 250 S HA -0.135 4.335 4.470 0.000 0.000 0.224 250 S C 2.092 176.696 174.600 0.006 0.000 1.029 250 S CA 1.291 59.500 58.200 0.015 0.000 0.988 250 S CB -0.309 62.904 63.200 0.021 0.000 0.838 250 S HN 0.661 nan 8.310 nan 0.000 0.462 251 R N 0.950 121.454 120.500 0.007 0.000 2.057 251 R HA 0.017 4.357 4.340 0.000 0.000 0.229 251 R C 1.725 178.024 176.300 -0.002 0.000 1.136 251 R CA 1.722 57.823 56.100 0.002 0.000 0.952 251 R CB -0.194 30.110 30.300 0.007 0.000 0.848 251 R HN 0.295 nan 8.270 nan 0.000 0.430 252 S N 0.091 115.791 115.700 0.001 0.000 2.502 252 S HA 0.168 4.638 4.470 0.000 0.000 0.215 252 S C 0.754 175.347 174.600 -0.011 0.000 1.009 252 S CA -0.230 57.968 58.200 -0.003 0.000 0.908 252 S CB 0.453 63.655 63.200 0.004 0.000 0.801 252 S HN 0.372 nan 8.310 nan 0.000 0.505 253 N N 1.401 120.093 118.700 -0.014 0.000 2.236 253 N HA 0.220 4.960 4.740 0.000 0.000 0.196 253 N C -0.514 174.986 175.510 -0.016 0.000 1.114 253 N CA 0.145 53.182 53.050 -0.022 0.000 0.859 253 N CB 0.722 39.189 38.487 -0.034 0.000 0.982 253 N HN 0.129 nan 8.380 nan 0.000 0.493 254 S N -0.540 115.152 115.700 -0.014 0.000 2.501 254 S HA 0.312 4.782 4.470 0.000 0.000 0.301 254 S C 1.078 175.663 174.600 -0.026 0.000 1.096 254 S CA -0.543 57.649 58.200 -0.014 0.000 1.063 254 S CB 2.438 65.633 63.200 -0.008 0.000 1.042 254 S HN 0.048 nan 8.310 nan 0.000 0.494 255 T N 1.747 116.283 114.554 -0.030 0.000 2.937 255 T HA 0.128 4.478 4.350 0.000 0.000 0.260 255 T C 0.487 175.152 174.700 -0.058 0.000 1.051 255 T CA 0.669 62.740 62.100 -0.049 0.000 1.141 255 T CB 0.112 68.951 68.868 -0.048 0.000 0.879 255 T HN 0.491 nan 8.240 nan 0.000 0.459 256 S N -0.126 115.553 115.700 -0.036 0.000 2.595 256 S HA 0.708 5.178 4.470 0.000 0.000 0.281 256 S C -1.481 173.107 174.600 -0.019 0.000 1.117 256 S CA -0.771 57.409 58.200 -0.034 0.000 0.873 256 S CB 2.269 65.464 63.200 -0.008 0.000 1.108 256 S HN 0.213 nan 8.310 nan 0.000 0.477 257 L N 2.134 123.345 121.223 -0.020 0.000 2.408 257 L HA 0.732 5.072 4.340 0.000 0.000 0.268 257 L C -1.682 175.191 176.870 0.005 0.000 0.986 257 L CA -0.716 54.123 54.840 -0.003 0.000 0.820 257 L CB 1.788 43.845 42.059 -0.003 0.000 1.303 257 L HN 0.467 nan 8.230 nan 0.000 0.411 258 V N 5.614 125.550 119.914 0.037 0.000 2.409 258 V HA 0.432 4.552 4.120 0.000 0.000 0.290 258 V C -0.176 176.045 176.094 0.213 0.000 1.017 258 V CA -0.445 61.904 62.300 0.081 0.000 0.841 258 V CB 1.563 33.389 31.823 0.005 0.000 1.003 258 V HN 0.580 nan 8.190 nan 0.000 0.426 259 I N 2.324 123.032 120.570 0.230 0.000 2.569 259 I HA 0.831 5.001 4.170 0.000 0.000 0.296 259 I C 0.427 176.618 176.117 0.125 0.000 1.028 259 I CA -0.486 60.940 61.300 0.210 0.000 1.082 259 I CB 2.403 40.443 38.000 0.067 0.000 1.264 259 I HN 0.555 nan 8.210 nan 0.000 0.429 260 S N 3.255 118.840 115.700 -0.192 0.000 2.593 260 S HA 0.523 4.993 4.470 0.000 0.000 0.269 260 S C 0.336 174.706 174.600 -0.384 0.000 1.334 260 S CA 0.016 57.760 58.200 -0.761 0.000 1.015 260 S CB 1.112 63.693 63.200 -1.032 0.000 0.912 260 S HN 0.915 nan 8.310 nan 0.000 0.541 261 T N -1.916 112.402 114.554 -0.394 0.000 2.804 261 T HA 0.464 4.814 4.350 0.000 0.000 0.272 261 T C 0.092 174.676 174.700 -0.195 0.000 0.986 261 T CA -0.256 61.715 62.100 -0.216 0.000 0.999 261 T CB 0.644 69.421 68.868 -0.151 0.000 1.307 261 T HN 0.584 nan 8.240 nan 0.000 0.586 262 D N -0.476 119.850 120.400 -0.123 0.000 2.349 262 D HA 0.114 4.754 4.640 0.000 0.000 0.224 262 D C 0.373 176.621 176.300 -0.086 0.000 1.029 262 D CA -0.069 53.873 54.000 -0.096 0.000 0.879 262 D CB -0.476 40.286 40.800 -0.063 0.000 0.906 262 D HN 0.305 nan 8.370 nan 0.000 0.528 263 V N 1.683 121.538 119.914 -0.098 0.000 2.394 263 V HA 0.107 4.227 4.120 0.000 0.000 0.282 263 V C 0.054 176.091 176.094 -0.095 0.000 1.031 263 V CA -1.000 61.258 62.300 -0.070 0.000 0.881 263 V CB 1.492 33.288 31.823 -0.045 0.000 0.982 263 V HN 0.017 nan 8.190 nan 0.000 0.451 264 D N 3.950 124.316 120.400 -0.057 0.000 2.493 264 D HA 0.261 4.901 4.640 0.000 0.000 0.240 264 D C 1.262 177.548 176.300 -0.024 0.000 1.142 264 D CA 1.685 55.659 54.000 -0.043 0.000 0.872 264 D CB 1.245 42.050 40.800 0.010 0.000 1.173 264 D HN 0.989 nan 8.370 nan 0.000 0.467 265 G N 2.720 111.498 108.800 -0.035 0.000 2.205 265 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 265 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 265 G C 0.387 175.322 174.900 0.059 0.000 0.980 265 G CA 0.444 45.569 45.100 0.042 0.000 0.632 265 G HN 0.593 nan 8.290 nan 0.000 0.533 266 E N -0.328 119.814 120.200 -0.097 0.000 2.216 266 E HA 0.555 4.905 4.350 0.000 0.000 0.279 266 E C -0.629 175.833 176.600 -0.230 0.000 0.997 266 E CA -1.032 55.342 56.400 -0.043 0.000 0.817 266 E CB 0.635 30.310 29.700 -0.042 0.000 1.096 266 E HN 0.293 nan 8.360 nan 0.000 0.393 267 W N 1.844 123.124 121.300 -0.033 0.000 2.950 267 W HA 0.341 5.001 4.660 -0.000 0.000 0.340 267 W C -0.552 175.927 176.519 -0.067 0.000 1.139 267 W CA -0.643 56.674 57.345 -0.045 0.000 1.188 267 W CB 1.585 31.015 29.460 -0.049 0.000 1.426 267 W HN 0.407 nan 8.180 nan 0.000 0.531 268 Q N 1.222 121.112 119.800 0.150 0.000 2.316 268 Q HA 0.649 4.989 4.340 0.000 0.000 0.264 268 Q C -1.378 174.599 176.000 -0.040 0.000 0.987 268 Q CA -0.595 55.214 55.803 0.010 0.000 0.852 268 Q CB 1.929 30.661 28.738 -0.010 0.000 1.287 268 Q HN 0.383 nan 8.270 nan 0.000 0.448 269 V N 5.149 124.928 119.914 -0.225 0.000 2.370 269 V HA 0.389 4.509 4.120 0.000 0.000 0.283 269 V C -0.699 175.255 176.094 -0.234 0.000 1.023 269 V CA -0.754 61.377 62.300 -0.281 0.000 0.857 269 V CB 1.329 32.781 31.823 -0.619 0.000 0.985 269 V HN 0.646 nan 8.190 nan 0.000 0.443 270 L N 4.742 125.891 121.223 -0.123 0.000 2.325 270 L HA 0.625 4.965 4.340 0.000 0.000 0.281 270 L C 0.104 176.917 176.870 -0.095 0.000 1.004 270 L CA 0.091 54.873 54.840 -0.095 0.000 0.823 270 L CB 1.498 43.521 42.059 -0.060 0.000 1.236 270 L HN 0.797 nan 8.230 nan 0.000 0.415 271 T N 2.884 117.366 114.554 -0.120 0.000 2.848 271 T HA 0.542 4.892 4.350 0.000 0.000 0.285 271 T C -0.140 174.425 174.700 -0.224 0.000 0.995 271 T CA -0.778 61.229 62.100 -0.157 0.000 0.970 271 T CB 1.384 70.153 68.868 -0.165 0.000 0.976 271 T HN 0.572 nan 8.240 nan 0.000 0.441 272 R N 3.269 123.642 120.500 -0.212 0.000 2.216 272 R HA 0.286 4.626 4.340 0.000 0.000 0.332 272 R C 1.567 177.639 176.300 -0.379 0.000 1.056 272 R CA -0.042 55.922 56.100 -0.227 0.000 0.901 272 R CB 0.640 30.853 30.300 -0.144 0.000 1.039 272 R HN 0.908 nan 8.270 nan 0.000 0.456 273 T N -0.774 113.485 114.554 -0.493 0.000 3.113 273 T HA 0.205 4.555 4.350 0.000 0.000 0.256 273 T C 0.895 175.349 174.700 -0.409 0.000 1.131 273 T CA 0.284 61.914 62.100 -0.784 0.000 1.074 273 T CB 0.346 68.683 68.868 -0.886 0.000 0.944 273 T HN 0.704 nan 8.240 nan 0.000 0.516 274 G N 0.405 109.065 108.800 -0.234 0.000 2.336 274 G HA2 0.243 4.203 3.960 0.000 0.000 0.300 274 G HA3 0.243 4.203 3.960 0.000 0.000 0.300 274 G C -1.671 173.187 174.900 -0.070 0.000 1.375 274 G CA -0.987 44.036 45.100 -0.127 0.000 0.885 274 G HN 0.295 nan 8.290 nan 0.000 0.599 275 E N 0.127 120.304 120.200 -0.038 0.000 2.498 275 E HA 0.370 4.720 4.350 0.000 0.000 0.252 275 E C 1.497 178.102 176.600 0.008 0.000 1.025 275 E CA 1.340 57.736 56.400 -0.007 0.000 0.938 275 E CB -0.233 29.473 29.700 0.011 0.000 0.947 275 E HN 2.199 nan 8.360 nan 0.000 0.478 276 G N 3.586 112.398 108.800 0.019 0.000 2.189 276 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 276 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 276 G C 0.022 174.941 174.900 0.031 0.000 0.975 276 G CA 0.450 45.573 45.100 0.039 0.000 0.644 276 G HN 0.424 nan 8.290 nan 0.000 0.537 277 L N 0.139 121.368 121.223 0.010 0.000 2.469 277 L HA 0.513 4.853 4.340 0.000 0.000 0.253 277 L C 1.187 178.056 176.870 -0.002 0.000 1.143 277 L CA -0.487 54.367 54.840 0.023 0.000 0.804 277 L CB 0.296 42.364 42.059 0.014 0.000 1.214 277 L HN 0.342 nan 8.230 nan 0.000 0.476 278 Q N 0.389 120.199 119.800 0.016 0.000 2.373 278 Q HA 0.223 4.563 4.340 0.000 0.000 0.255 278 Q C -0.253 175.710 176.000 -0.062 0.000 0.980 278 Q CA -0.083 55.718 55.803 -0.003 0.000 0.882 278 Q CB 0.702 29.460 28.738 0.034 0.000 1.249 278 Q HN 0.281 nan 8.270 nan 0.000 0.438 279 R N 2.967 123.432 120.500 -0.057 0.000 2.221 279 R HA 0.322 4.662 4.340 0.000 0.000 0.327 279 R C -0.950 175.309 176.300 -0.068 0.000 1.033 279 R CA -0.207 55.841 56.100 -0.087 0.000 0.887 279 R CB 0.320 30.582 30.300 -0.064 0.000 1.057 279 R HN 0.552 nan 8.270 nan 0.000 0.455 280 L N 2.205 123.370 121.223 -0.096 0.000 2.358 280 L HA 0.544 4.884 4.340 0.000 0.000 0.268 280 L C 0.297 177.144 176.870 -0.040 0.000 1.032 280 L CA -0.750 54.064 54.840 -0.043 0.000 0.805 280 L CB 1.947 43.991 42.059 -0.025 0.000 1.253 280 L HN 0.628 nan 8.230 nan 0.000 0.452 281 T N 0.295 114.847 114.554 -0.003 0.000 2.956 281 T HA 0.520 4.870 4.350 0.000 0.000 0.312 281 T C -1.340 173.374 174.700 0.022 0.000 1.151 281 T CA -0.501 61.579 62.100 -0.033 0.000 1.024 281 T CB 0.931 69.778 68.868 -0.035 0.000 1.140 281 T HN 0.867 nan 8.240 nan 0.000 0.473 282 H N 0.623 119.617 119.070 -0.126 0.000 2.990 282 H HA 0.627 5.183 4.556 0.000 0.000 0.336 282 H C -1.512 173.755 175.328 -0.101 0.000 1.306 282 H CA -0.746 55.203 56.048 -0.166 0.000 1.118 282 H CB 1.344 30.815 29.762 -0.485 0.000 1.856 282 H HN 0.536 nan 8.280 nan 0.000 0.538 283 T N 1.731 116.327 114.554 0.069 0.000 2.918 283 T HA 0.478 4.828 4.350 0.000 0.000 0.286 283 T C -0.531 174.272 174.700 0.172 0.000 1.026 283 T CA -0.658 61.482 62.100 0.066 0.000 1.031 283 T CB 1.269 70.186 68.868 0.081 0.000 1.046 283 T HN 0.250 nan 8.240 nan 0.000 0.479 284 L N 2.823 124.143 121.223 0.162 0.000 2.386 284 L HA 0.507 4.847 4.340 0.000 0.000 0.271 284 L C -0.548 176.429 176.870 0.180 0.000 0.993 284 L CA -0.589 54.373 54.840 0.202 0.000 0.819 284 L CB 2.056 44.230 42.059 0.192 0.000 1.294 284 L HN 0.486 nan 8.230 nan 0.000 0.414 285 Q N 1.765 121.643 119.800 0.130 0.000 2.309 285 Q HA 0.807 5.147 4.340 0.000 0.000 0.264 285 Q C -0.343 175.543 176.000 -0.190 0.000 1.008 285 Q CA -0.496 55.348 55.803 0.068 0.000 0.853 285 Q CB 2.344 31.186 28.738 0.173 0.000 1.314 285 Q HN 0.755 nan 8.270 nan 0.000 0.448 286 T N -2.147 112.265 114.554 -0.237 0.000 2.864 286 T HA 0.868 5.218 4.350 0.000 0.000 0.299 286 T C -0.600 173.902 174.700 -0.330 0.000 1.166 286 T CA -0.736 61.098 62.100 -0.442 0.000 1.007 286 T CB 1.754 70.504 68.868 -0.197 0.000 1.219 286 T HN 0.596 nan 8.240 nan 0.000 0.506 287 S N 0.060 115.580 115.700 -0.300 0.000 2.547 287 S HA 0.634 5.104 4.470 0.000 0.000 0.270 287 S C -1.839 172.687 174.600 -0.124 0.000 1.150 287 S CA -1.028 57.126 58.200 -0.076 0.000 0.850 287 S CB 0.720 64.038 63.200 0.197 0.000 1.118 287 S HN 0.722 nan 8.310 nan 0.000 0.461 288 Y N 1.032 121.377 120.300 0.075 0.000 2.310 288 Y HA 0.667 5.217 4.550 -0.000 0.000 0.326 288 Y C 1.290 177.221 175.900 0.051 0.000 1.151 288 Y CA 0.759 58.894 58.100 0.058 0.000 1.195 288 Y CB 1.422 39.913 38.460 0.051 0.000 1.210 288 Y HN 1.094 nan 8.280 nan 0.000 0.483 289 G N 1.020 109.951 108.800 0.219 0.000 3.134 289 G HA2 0.242 4.202 3.960 0.000 0.000 0.158 289 G HA3 0.242 4.202 3.960 0.000 0.000 0.158 289 G C -0.949 173.995 174.900 0.074 0.000 1.334 289 G CA -0.624 44.547 45.100 0.119 0.000 1.001 289 G HN 0.547 nan 8.290 nan 0.000 0.600 290 E N -0.501 119.700 120.200 0.001 0.000 2.313 290 E HA 0.266 4.616 4.350 0.000 0.000 0.272 290 E C -0.240 176.312 176.600 -0.080 0.000 1.038 290 E CA -0.491 55.822 56.400 -0.146 0.000 0.863 290 E CB 0.202 29.731 29.700 -0.286 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.058 121.144 119.070 0.027 0.000 2.820 291 H HA -0.168 4.388 4.556 0.000 0.000 0.295 291 H C 0.059 175.403 175.328 0.027 0.000 1.187 291 H CA 0.885 56.941 56.048 0.014 0.000 1.144 291 H CB -2.057 27.713 29.762 0.013 0.000 1.354 291 H HN 0.581 nan 8.280 nan 0.000 0.395 292 S N -2.803 112.962 115.700 0.109 0.000 3.476 292 S HA -0.177 4.293 4.470 0.000 0.000 0.309 292 S C 0.760 175.544 174.600 0.307 0.000 1.222 292 S CA 0.680 58.959 58.200 0.131 0.000 0.922 292 S CB -1.279 61.931 63.200 0.015 0.000 1.023 292 S HN 0.379 nan 8.310 nan 0.000 0.591 293 V N 2.585 122.641 119.914 0.237 0.000 2.508 293 V HA 0.244 4.364 4.120 0.000 0.000 0.281 293 V C 0.611 176.809 176.094 0.172 0.000 1.041 293 V CA -0.075 62.330 62.300 0.174 0.000 1.016 293 V CB 1.185 33.079 31.823 0.119 0.000 0.984 293 V HN 0.472 nan 8.190 nan 0.000 0.478 294 L N 5.365 126.631 121.223 0.071 0.000 2.325 294 L HA 0.585 4.925 4.340 0.000 0.000 0.279 294 L C 0.059 176.872 176.870 -0.094 0.000 1.054 294 L CA 0.316 55.082 54.840 -0.124 0.000 0.804 294 L CB 1.900 43.809 42.059 -0.250 0.000 1.200 294 L HN 0.682 nan 8.230 nan 0.000 0.436 295 T N 5.469 119.955 114.554 -0.113 0.000 2.824 295 T HA 0.530 4.880 4.350 0.000 0.000 0.282 295 T C -0.043 174.587 174.700 -0.117 0.000 0.993 295 T CA -0.308 61.767 62.100 -0.040 0.000 0.967 295 T CB 1.491 70.406 68.868 0.079 0.000 0.960 295 T HN 0.381 nan 8.240 nan 0.000 0.441 296 I N 4.393 124.948 120.570 -0.025 0.000 2.304 296 I HA 0.251 4.421 4.170 0.000 0.000 0.291 296 I C 0.354 176.573 176.117 0.171 0.000 1.018 296 I CA -0.917 60.385 61.300 0.003 0.000 1.260 296 I CB 0.518 38.589 38.000 0.119 0.000 1.390 296 I HN 0.544 nan 8.210 nan 0.000 0.475 297 H N 3.923 123.066 119.070 0.123 0.000 2.771 297 H HA 0.256 4.812 4.556 0.000 0.000 0.364 297 H C 0.278 175.638 175.328 0.054 0.000 1.133 297 H CA -0.391 55.706 56.048 0.083 0.000 1.423 297 H CB 0.700 30.500 29.762 0.062 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.310 113.309 114.554 0.109 0.000 2.881 298 T HA 0.415 4.765 4.350 0.000 0.000 0.291 298 T C 0.315 174.995 174.700 -0.033 0.000 0.990 298 T CA -0.851 61.217 62.100 -0.054 0.000 0.976 298 T CB 0.998 69.703 68.868 -0.271 0.000 0.970 298 T HN 0.653 nan 8.240 nan 0.000 0.438 307 A N 1.544 124.384 122.820 0.034 0.000 2.351 307 A HA 0.671 4.992 4.320 0.000 0.000 0.257 307 A C -0.007 177.583 177.584 0.010 0.000 1.087 307 A CA 0.256 52.305 52.037 0.019 0.000 0.798 307 A CB 0.587 19.600 19.000 0.022 0.000 1.033 307 A HN 1.027 nan 8.150 nan 0.000 0.488 308 S N 1.365 117.064 115.700 -0.000 0.000 2.707 308 S HA 0.621 5.091 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 -0.090 58.108 58.200 -0.003 0.000 1.046 308 S CB 0.862 64.055 63.200 -0.011 0.000 1.004 308 S HN 1.603 nan 8.310 nan 0.000 0.483 309 G N 1.833 110.633 108.800 -0.001 0.000 2.720 309 G HA2 0.136 4.096 3.960 0.000 0.000 0.237 309 G HA3 0.136 4.096 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 -0.492 44.607 45.100 -0.001 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.442 120.841 120.400 -0.002 0.000 2.211 310 K HA -0.034 4.286 4.320 0.000 0.000 0.203 310 K C 2.590 179.189 176.600 -0.002 0.000 1.050 310 K CA 1.258 57.543 56.287 -0.003 0.000 0.945 310 K CB -0.165 32.335 32.500 -0.000 0.000 0.732 310 K HN 0.483 nan 8.250 nan 0.000 0.451 311 A N 1.133 123.953 122.820 -0.001 0.000 1.872 311 A HA -0.076 4.244 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 1.089 53.126 52.037 -0.000 0.000 0.614 311 A CB -0.423 18.577 19.000 0.001 0.000 0.826 311 A HN 0.290 nan 8.150 nan 0.000 0.442 312 I N -0.552 120.016 120.570 -0.003 0.000 2.454 312 I HA -0.236 3.934 4.170 0.000 0.000 0.254 312 I C 2.685 178.798 176.117 -0.007 0.000 1.156 312 I CA 1.096 62.393 61.300 -0.005 0.000 1.433 312 I CB -0.336 37.661 38.000 -0.004 0.000 1.082 312 I HN 0.368 nan 8.210 nan 0.000 0.432 313 Q N 0.952 120.747 119.800 -0.007 0.000 2.046 313 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 313 Q C 2.186 178.182 176.000 -0.007 0.000 0.975 313 Q CA 2.097 57.894 55.803 -0.009 0.000 0.836 313 Q CB -0.242 28.490 28.738 -0.011 0.000 0.896 313 Q HN 0.414 nan 8.270 nan 0.000 0.428 314 T N 0.434 114.985 114.554 -0.004 0.000 2.995 314 T HA -0.022 4.328 4.350 0.000 0.000 0.269 314 T C 1.858 176.557 174.700 -0.003 0.000 1.091 314 T CA 0.784 62.883 62.100 -0.002 0.000 1.128 314 T CB 0.044 68.912 68.868 0.000 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.936 120.848 119.914 -0.005 0.000 2.626 315 V HA -0.070 4.050 4.120 0.000 0.000 0.252 315 V C 2.196 178.285 176.094 -0.009 0.000 1.067 315 V CA 1.069 63.366 62.300 -0.006 0.000 1.081 315 V CB -0.442 31.377 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.662 119.902 120.570 -0.009 0.000 2.500 316 I HA -0.065 4.105 4.170 0.000 0.000 0.252 316 I C 2.346 178.459 176.117 -0.008 0.000 1.142 316 I CA 1.235 62.529 61.300 -0.011 0.000 1.451 316 I CB -0.380 37.613 38.000 -0.012 0.000 1.093 316 I HN 0.103 nan 8.210 nan 0.000 0.430 317 K N 0.882 121.280 120.400 -0.004 0.000 2.057 317 K HA -0.105 4.215 4.320 0.000 0.000 0.206 317 K C 1.549 178.148 176.600 -0.000 0.000 1.050 317 K CA 1.411 57.698 56.287 0.000 0.000 0.935 317 K CB -0.896 31.606 32.500 0.003 0.000 0.715 317 K HN 0.492 nan 8.250 nan 0.000 0.439 318 N N 0.957 119.656 118.700 -0.003 0.000 2.635 318 N HA -0.121 4.619 4.740 0.000 0.000 0.191 318 N C 0.748 176.254 175.510 -0.007 0.000 1.155 318 N CA 0.980 54.028 53.050 -0.003 0.000 0.927 318 N CB -0.227 38.258 38.487 -0.004 0.000 0.976 318 N HN 0.095 nan 8.380 nan 0.000 0.448 319 D N 0.860 121.254 120.400 -0.010 0.000 2.117 319 D HA -0.100 4.540 4.640 0.000 0.000 0.198 319 D C 1.483 177.775 176.300 -0.013 0.000 0.982 319 D CA 1.017 55.006 54.000 -0.017 0.000 0.828 319 D CB -0.059 40.726 40.800 -0.025 0.000 0.967 319 D HN 0.490 nan 8.370 nan 0.000 0.464 320 E N 0.121 120.318 120.200 -0.005 0.000 2.152 320 E HA -0.025 4.325 4.350 0.000 0.000 0.192 320 E C 1.114 177.715 176.600 0.003 0.000 0.983 320 E CA -0.062 56.340 56.400 0.002 0.000 0.818 320 E CB 0.275 29.982 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