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 3m30_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.290 177.584 -0.491 0.000 1.274 2 A CA 0.000 51.780 52.037 -0.428 0.000 0.836 2 A CB 0.000 18.566 19.000 -0.723 0.000 0.831 3 Q N -0.455 119.095 119.800 -0.418 0.000 2.259 3 Q HA 0.131 4.463 4.340 -0.013 0.000 0.201 3 Q C 0.138 176.123 176.000 -0.025 0.000 0.938 3 Q CA 1.218 56.922 55.803 -0.166 0.000 0.872 3 Q CB 0.148 28.835 28.738 -0.085 0.000 0.971 3 Q HN 0.857 nan 8.270 nan 0.000 0.494 4 Y N -2.285 118.059 120.300 0.074 0.000 2.769 4 Y HA -0.374 4.168 4.550 -0.014 0.000 0.487 4 Y C 0.190 176.213 175.900 0.205 0.000 1.131 4 Y CA 1.711 59.883 58.100 0.120 0.000 2.888 4 Y CB -1.201 37.326 38.460 0.111 0.000 0.920 4 Y HN 0.368 nan 8.280 nan 0.000 0.553 5 Y N 1.697 122.102 120.300 0.174 0.000 2.521 5 Y HA 0.564 5.107 4.550 -0.012 0.000 0.328 5 Y C -2.762 173.201 175.900 0.105 0.000 1.151 5 Y CA -2.533 55.645 58.100 0.131 0.000 1.054 5 Y CB 1.737 40.276 38.460 0.133 0.000 1.338 5 Y HN -0.168 nan 8.280 nan 0.000 0.453 6 P HA 0.695 nan 4.420 nan 0.000 0.278 6 P C -0.506 176.769 177.300 -0.042 0.000 1.258 6 P CA 0.129 63.118 63.100 -0.184 0.000 0.811 6 P CB 1.793 33.355 31.700 -0.231 0.000 1.063 7 G N -0.558 108.271 108.800 0.048 0.000 2.375 7 G HA2 0.174 4.126 3.960 -0.013 0.000 0.663 7 G HA3 0.174 4.126 3.960 -0.013 0.000 0.663 7 G C -0.100 174.876 174.900 0.127 0.000 1.391 7 G CA -0.016 45.162 45.100 0.130 0.000 0.949 7 G HN 0.704 nan 8.290 nan 0.000 0.646 8 T N -2.519 112.109 114.554 0.123 0.000 3.200 8 T HA 0.515 4.857 4.350 -0.013 0.000 0.284 8 T C 1.070 175.829 174.700 0.098 0.000 1.009 8 T CA 1.086 63.239 62.100 0.089 0.000 0.907 8 T CB -0.017 68.886 68.868 0.058 0.000 1.120 8 T HN 1.571 nan 8.240 nan 0.000 0.534 9 T N -0.304 114.339 114.554 0.148 0.000 2.824 9 T HA 0.450 4.793 4.350 -0.013 0.000 0.277 9 T C 1.119 175.862 174.700 0.071 0.000 0.975 9 T CA -0.874 61.307 62.100 0.134 0.000 0.966 9 T CB 1.644 70.661 68.868 0.247 0.000 1.054 9 T HN 0.046 nan 8.240 nan 0.000 0.533 10 K N -0.047 120.375 120.400 0.036 0.000 2.097 10 K HA -0.052 4.260 4.320 -0.013 0.000 0.206 10 K C 2.246 178.813 176.600 -0.055 0.000 1.049 10 K CA 0.911 57.191 56.287 -0.012 0.000 0.933 10 K CB -0.642 31.847 32.500 -0.018 0.000 0.717 10 K HN 0.355 nan 8.250 nan 0.000 0.442 11 V N 1.642 121.505 119.914 -0.086 0.000 2.252 11 V HA -0.333 3.779 4.120 -0.013 0.000 0.249 11 V C 2.396 178.375 176.094 -0.192 0.000 1.056 11 V CA 2.257 64.411 62.300 -0.244 0.000 1.022 11 V CB -0.731 30.706 31.823 -0.643 0.000 0.641 11 V HN 0.419 nan 8.190 nan 0.000 0.445 12 A N -0.890 121.911 122.820 -0.030 0.000 1.898 12 A HA -0.273 4.039 4.320 -0.013 0.000 0.216 12 A C 2.150 179.779 177.584 0.074 0.000 1.181 12 A CA 2.024 54.143 52.037 0.137 0.000 0.620 12 A CB -0.552 18.647 19.000 0.331 0.000 0.819 12 A HN 0.542 nan 8.150 nan 0.000 0.442 13 Q N 0.537 120.348 119.800 0.018 0.000 2.124 13 Q HA -0.143 4.189 4.340 -0.013 0.000 0.202 13 Q C 1.635 177.537 176.000 -0.163 0.000 0.977 13 Q CA 2.011 57.787 55.803 -0.046 0.000 0.850 13 Q CB -0.363 28.346 28.738 -0.049 0.000 0.901 13 Q HN 0.658 nan 8.270 nan 0.000 0.429 14 N N -0.113 118.481 118.700 -0.177 0.000 2.188 14 N HA -0.093 4.639 4.740 -0.013 0.000 0.184 14 N C 1.533 176.926 175.510 -0.196 0.000 1.018 14 N CA 1.081 53.968 53.050 -0.271 0.000 0.858 14 N CB -0.175 38.205 38.487 -0.179 0.000 0.989 14 N HN 0.293 nan 8.380 nan 0.000 0.426 15 R N 0.767 121.193 120.500 -0.124 0.000 2.081 15 R HA 0.057 4.389 4.340 -0.013 0.000 0.235 15 R C 2.226 178.464 176.300 -0.102 0.000 1.131 15 R CA 0.927 56.960 56.100 -0.111 0.000 0.960 15 R CB -0.104 30.007 30.300 -0.315 0.000 0.856 15 R HN 0.250 nan 8.270 nan 0.000 0.436 16 R N 0.370 120.825 120.500 -0.075 0.000 2.081 16 R HA -0.077 4.255 4.340 -0.013 0.000 0.235 16 R C 1.932 178.055 176.300 -0.295 0.000 1.131 16 R CA 1.390 57.448 56.100 -0.069 0.000 0.960 16 R CB -0.319 30.017 30.300 0.059 0.000 0.856 16 R HN 0.242 nan 8.270 nan 0.000 0.436 17 N N 0.331 118.764 118.700 -0.445 0.000 2.120 17 N HA -0.131 4.601 4.740 -0.013 0.000 0.188 17 N C 1.554 176.666 175.510 -0.663 0.000 1.024 17 N CA 1.230 53.764 53.050 -0.860 0.000 0.852 17 N CB -0.341 37.163 38.487 -1.638 0.000 1.003 17 N HN 0.086 nan 8.380 nan 0.000 0.424 18 F N 0.778 120.439 119.950 -0.483 0.000 2.216 18 F HA -0.109 4.410 4.527 -0.014 0.000 0.300 18 F C 2.377 178.027 175.800 -0.250 0.000 1.085 18 F CA 0.476 58.257 58.000 -0.365 0.000 1.326 18 F CB -0.533 38.241 39.000 -0.376 0.000 1.027 18 F HN 0.064 nan 8.300 nan 0.000 0.497 19 C N -0.755 118.442 119.300 -0.173 0.000 2.464 19 C HA -0.017 4.435 4.460 -0.013 0.000 0.278 19 C C 1.247 175.893 174.990 -0.573 0.000 1.375 19 C CA -0.056 58.747 59.018 -0.359 0.000 1.761 19 C CB -1.269 26.115 27.740 -0.593 0.000 1.944 19 C HN 0.235 nan 8.230 nan 0.000 0.509 20 N N 1.366 119.705 118.700 -0.601 0.000 2.402 20 N HA 0.119 4.852 4.740 -0.013 0.000 0.252 20 N C -1.819 173.659 175.510 -0.054 0.000 1.118 20 N CA -1.757 51.056 53.050 -0.395 0.000 0.945 20 N CB 1.043 39.421 38.487 -0.182 0.000 1.147 20 N HN 0.160 nan 8.380 nan 0.000 0.495 21 P HA -0.059 nan 4.420 nan 0.000 0.225 21 P C 0.410 177.744 177.300 0.056 0.000 1.148 21 P CA 1.066 64.184 63.100 0.030 0.000 0.779 21 P CB 0.378 32.098 31.700 0.033 0.000 0.780 22 E N -1.882 118.367 120.200 0.081 0.000 2.274 22 E HA -0.129 4.214 4.350 -0.013 0.000 0.194 22 E C 0.383 177.024 176.600 0.069 0.000 0.996 22 E CA 0.135 56.579 56.400 0.073 0.000 0.840 22 E CB -0.307 29.447 29.700 0.089 0.000 0.772 22 E HN 0.303 nan 8.360 nan 0.000 0.491 23 Y N 2.351 122.627 120.300 -0.041 0.000 2.436 23 Y HA 0.027 4.569 4.550 -0.012 0.000 0.336 23 Y C 0.010 175.869 175.900 -0.068 0.000 1.049 23 Y CA -0.475 57.583 58.100 -0.071 0.000 1.294 23 Y CB 0.489 38.873 38.460 -0.127 0.000 1.179 23 Y HN -0.187 nan 8.280 nan 0.000 0.520 24 E N 7.308 127.111 120.200 -0.661 0.000 2.129 24 E HA 0.201 4.543 4.350 -0.013 0.000 0.283 24 E C -0.881 175.269 176.600 -0.750 0.000 1.080 24 E CA -0.497 55.607 56.400 -0.493 0.000 0.867 24 E CB 0.314 29.803 29.700 -0.353 0.000 1.056 24 E HN 0.790 nan 8.360 nan 0.000 0.404 25 L N 4.134 125.152 121.223 -0.341 0.000 2.540 25 L HA -0.023 4.309 4.340 -0.013 0.000 0.276 25 L C 0.875 177.662 176.870 -0.139 0.000 1.212 25 L CA 0.591 55.343 54.840 -0.147 0.000 0.893 25 L CB 0.186 42.299 42.059 0.091 0.000 1.138 25 L HN 0.631 nan 8.230 nan 0.000 0.491 26 E N 4.033 124.174 120.200 -0.099 0.000 2.324 26 E HA 0.027 4.370 4.350 -0.013 0.000 0.271 26 E C -0.334 176.274 176.600 0.015 0.000 1.028 26 E CA -0.456 55.909 56.400 -0.057 0.000 0.890 26 E CB 0.670 30.352 29.700 -0.029 0.000 1.004 26 E HN 0.333 nan 8.360 nan 0.000 0.431 27 K N 5.018 125.426 120.400 0.013 0.000 2.276 27 K HA 0.141 4.453 4.320 -0.013 0.000 0.285 27 K C 0.304 176.935 176.600 0.052 0.000 1.062 27 K CA -0.196 56.120 56.287 0.049 0.000 0.918 27 K CB 0.534 33.056 32.500 0.036 0.000 1.055 27 K HN 0.637 nan 8.250 nan 0.000 0.477 28 L N 4.461 125.732 121.223 0.081 0.000 2.609 28 L HA 0.210 4.542 4.340 -0.013 0.000 0.230 28 L C 0.537 177.456 176.870 0.080 0.000 1.087 28 L CA -0.187 54.700 54.840 0.078 0.000 0.874 28 L CB 0.059 42.178 42.059 0.100 0.000 1.114 28 L HN 0.660 nan 8.230 nan 0.000 0.488 29 R N -0.309 120.244 120.500 0.088 0.000 2.692 29 R HA 0.509 4.842 4.340 -0.013 0.000 0.269 29 R C -1.399 174.941 176.300 0.067 0.000 1.030 29 R CA -0.795 55.354 56.100 0.082 0.000 0.882 29 R CB 1.745 32.112 30.300 0.113 0.000 1.250 29 R HN -0.242 nan 8.270 nan 0.000 0.465 30 E N 2.202 122.433 120.200 0.051 0.000 2.166 30 E HA 0.511 4.854 4.350 -0.013 0.000 0.275 30 E C -1.210 175.409 176.600 0.032 0.000 0.941 30 E CA -0.632 55.790 56.400 0.037 0.000 0.784 30 E CB 1.293 31.009 29.700 0.026 0.000 1.115 30 E HN 0.557 nan 8.360 nan 0.000 0.399 31 I N 3.497 124.080 120.570 0.022 0.000 2.498 31 I HA 0.269 4.431 4.170 -0.013 0.000 0.290 31 I C -0.123 175.993 176.117 -0.000 0.000 1.032 31 I CA -1.006 60.300 61.300 0.010 0.000 1.073 31 I CB 2.065 40.067 38.000 0.004 0.000 1.251 31 I HN 0.624 nan 8.210 nan 0.000 0.426 32 S N 2.740 118.436 115.700 -0.006 0.000 2.584 32 S HA 0.115 4.578 4.470 -0.013 0.000 0.270 32 S C 0.605 175.195 174.600 -0.018 0.000 1.346 32 S CA -0.512 57.681 58.200 -0.010 0.000 1.018 32 S CB 1.123 64.316 63.200 -0.013 0.000 0.899 32 S HN 0.574 nan 8.310 nan 0.000 0.542 33 D N 1.042 121.432 120.400 -0.016 0.000 2.116 33 D HA -0.175 4.458 4.640 -0.013 0.000 0.193 33 D C 1.753 178.034 176.300 -0.031 0.000 0.998 33 D CA 1.925 55.914 54.000 -0.019 0.000 0.836 33 D CB -0.459 40.334 40.800 -0.012 0.000 0.951 33 D HN 0.912 nan 8.370 nan 0.000 0.449 34 E N 0.369 120.550 120.200 -0.033 0.000 2.118 34 E HA -0.201 4.142 4.350 -0.013 0.000 0.195 34 E C 1.202 177.772 176.600 -0.049 0.000 0.992 34 E CA 1.240 57.615 56.400 -0.043 0.000 0.804 34 E CB 0.149 29.826 29.700 -0.038 0.000 0.741 34 E HN 0.096 nan 8.360 nan 0.000 0.458 35 D N -0.190 120.185 120.400 -0.042 0.000 2.183 35 D HA -0.098 4.534 4.640 -0.013 0.000 0.203 35 D C 2.006 178.267 176.300 -0.065 0.000 0.969 35 D CA 0.647 54.618 54.000 -0.047 0.000 0.842 35 D CB 0.046 40.826 40.800 -0.033 0.000 0.957 35 D HN 0.103 nan 8.370 nan 0.000 0.484 36 V N 0.518 120.395 119.914 -0.061 0.000 2.358 36 V HA -0.186 3.927 4.120 -0.013 0.000 0.246 36 V C 2.610 178.645 176.094 -0.099 0.000 1.047 36 V CA 0.925 63.177 62.300 -0.080 0.000 1.035 36 V CB -0.335 31.450 31.823 -0.064 0.000 0.658 36 V HN 0.060 nan 8.190 nan 0.000 0.452 37 V N -0.163 119.702 119.914 -0.082 0.000 2.407 37 V HA -0.298 3.814 4.120 -0.013 0.000 0.248 37 V C 2.417 178.435 176.094 -0.127 0.000 1.055 37 V CA 2.085 64.329 62.300 -0.094 0.000 1.049 37 V CB -0.717 31.061 31.823 -0.076 0.000 0.662 37 V HN 0.557 nan 8.190 nan 0.000 0.455 38 K N -0.070 120.264 120.400 -0.109 0.000 2.002 38 K HA -0.121 4.191 4.320 -0.013 0.000 0.209 38 K C 2.029 178.541 176.600 -0.147 0.000 1.048 38 K CA 1.715 57.935 56.287 -0.112 0.000 0.930 38 K CB -0.347 32.105 32.500 -0.081 0.000 0.714 38 K HN 0.360 nan 8.250 nan 0.000 0.438 39 I N 1.125 121.606 120.570 -0.148 0.000 2.264 39 I HA -0.298 3.864 4.170 -0.013 0.000 0.248 39 I C 2.163 178.122 176.117 -0.264 0.000 1.111 39 I CA 1.182 62.377 61.300 -0.175 0.000 1.382 39 I CB -0.236 37.667 38.000 -0.161 0.000 1.060 39 I HN 0.144 nan 8.210 nan 0.000 0.418 40 L N 0.332 121.367 121.223 -0.314 0.000 2.046 40 L HA -0.117 4.215 4.340 -0.013 0.000 0.208 40 L C 1.836 178.229 176.870 -0.795 0.000 1.077 40 L CA 1.346 55.857 54.840 -0.549 0.000 0.747 40 L CB -0.868 40.924 42.059 -0.445 0.000 0.896 40 L HN 0.528 nan 8.230 nan 0.000 0.432 41 G N -1.436 107.065 108.800 -0.499 0.000 2.143 41 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.248 41 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.248 41 G C 0.587 175.292 174.900 -0.325 0.000 0.991 41 G CA 0.526 45.404 45.100 -0.369 0.000 0.689 41 G HN 0.448 nan 8.290 nan 0.000 0.522 42 H N -0.134 118.869 119.070 -0.111 0.000 2.520 42 H HA 0.162 4.710 4.556 -0.013 0.000 0.279 42 H C 1.696 176.990 175.328 -0.058 0.000 0.990 42 H CA 1.452 57.452 56.048 -0.080 0.000 1.288 42 H CB 0.479 30.186 29.762 -0.093 0.000 1.446 42 H HN 0.863 nan 8.280 nan 0.000 0.538 43 R N -0.275 120.236 120.500 0.019 0.000 2.739 43 R HA 0.707 5.039 4.340 -0.013 0.000 0.271 43 R C -1.157 175.104 176.300 -0.065 0.000 1.010 43 R CA -0.876 55.209 56.100 -0.024 0.000 0.897 43 R CB 1.596 31.869 30.300 -0.045 0.000 1.236 43 R HN -0.028 nan 8.270 nan 0.000 0.466 44 A N 2.500 125.279 122.820 -0.067 0.000 2.340 44 A HA 0.472 4.785 4.320 -0.013 0.000 0.268 44 A C -2.039 175.492 177.584 -0.088 0.000 1.100 44 A CA -1.702 50.293 52.037 -0.070 0.000 0.803 44 A CB -0.079 18.887 19.000 -0.057 0.000 1.043 44 A HN 0.681 nan 8.150 nan 0.000 0.488 45 P HA 0.132 nan 4.420 nan 0.000 0.265 45 P C 0.852 178.101 177.300 -0.085 0.000 1.193 45 P CA 1.542 64.592 63.100 -0.084 0.000 0.765 45 P CB 0.826 32.487 31.700 -0.065 0.000 0.823 46 G N 1.783 110.522 108.800 -0.102 0.000 2.205 46 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.261 46 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.261 46 G C 0.140 174.976 174.900 -0.107 0.000 0.980 46 G CA 0.375 45.418 45.100 -0.094 0.000 0.632 46 G HN 0.759 nan 8.290 nan 0.000 0.533 47 E N 1.288 121.411 120.200 -0.127 0.000 2.289 47 E HA 0.374 4.717 4.350 -0.013 0.000 0.278 47 E C 0.292 176.776 176.600 -0.194 0.000 1.032 47 E CA -0.604 55.720 56.400 -0.126 0.000 0.854 47 E CB 0.390 30.028 29.700 -0.104 0.000 1.046 47 E HN 0.311 nan 8.360 nan 0.000 0.409 48 E N 2.827 122.940 120.200 -0.144 0.000 2.418 48 E HA -0.053 4.290 4.350 -0.013 0.000 0.261 48 E C -0.636 175.869 176.600 -0.160 0.000 1.070 48 E CA 0.273 56.581 56.400 -0.155 0.000 0.931 48 E CB 0.178 29.848 29.700 -0.051 0.000 0.954 48 E HN 0.435 nan 8.360 nan 0.000 0.439 49 Y N 1.852 122.135 120.300 -0.029 0.000 2.729 49 Y HA 0.032 4.575 4.550 -0.013 0.000 0.331 49 Y C -1.526 174.350 175.900 -0.040 0.000 1.208 49 Y CA -1.065 57.013 58.100 -0.036 0.000 1.521 49 Y CB -0.574 37.860 38.460 -0.043 0.000 1.233 49 Y HN 0.252 nan 8.280 nan 0.000 0.539 50 P HA 0.229 nan 4.420 nan 0.000 0.274 50 P C -0.814 176.498 177.300 0.021 0.000 1.246 50 P CA -0.390 62.735 63.100 0.041 0.000 0.795 50 P CB 0.918 32.630 31.700 0.021 0.000 1.006 51 S N -0.437 115.255 115.700 -0.013 0.000 2.600 51 S HA 0.335 4.798 4.470 -0.013 0.000 0.300 51 S C 0.459 175.016 174.600 -0.072 0.000 1.087 51 S CA -0.623 57.537 58.200 -0.066 0.000 0.965 51 S CB 1.816 64.976 63.200 -0.066 0.000 1.089 51 S HN 0.296 nan 8.310 nan 0.000 0.496 52 V N 1.128 120.959 119.914 -0.138 0.000 3.379 52 V HA 0.238 4.350 4.120 -0.013 0.000 0.249 52 V C -0.285 175.804 176.094 -0.009 0.000 1.184 52 V CA 1.201 63.457 62.300 -0.073 0.000 1.106 52 V CB -0.282 31.506 31.823 -0.058 0.000 0.826 52 V HN 1.022 nan 8.190 nan 0.000 0.465 53 H N -1.825 117.244 119.070 -0.002 0.000 2.990 53 H HA 0.742 5.290 4.556 -0.013 0.000 0.343 53 H C -3.173 172.154 175.328 -0.001 0.000 1.270 53 H CA -2.690 53.356 56.048 -0.002 0.000 1.118 53 H CB 0.366 30.126 29.762 -0.004 0.000 1.861 53 H HN -0.155 nan 8.280 nan 0.000 0.544 54 P HA 0.178 nan 4.420 nan 0.000 0.271 54 P C -2.549 174.871 177.300 0.200 0.000 1.233 54 P CA -1.086 62.099 63.100 0.141 0.000 0.789 54 P CB -0.188 31.569 31.700 0.094 0.000 0.951 55 P HA 0.079 nan 4.420 nan 0.000 0.269 55 P C 0.960 178.317 177.300 0.095 0.000 1.215 55 P CA 0.181 63.332 63.100 0.084 0.000 0.780 55 P CB 0.284 32.008 31.700 0.040 0.000 0.898 56 L N 1.400 122.677 121.223 0.090 0.000 2.042 56 L HA -0.210 4.123 4.340 -0.013 0.000 0.210 56 L C 2.167 179.053 176.870 0.026 0.000 1.076 56 L CA 1.673 56.544 54.840 0.052 0.000 0.749 56 L CB -0.729 41.354 42.059 0.041 0.000 0.893 56 L HN 0.500 nan 8.230 nan 0.000 0.432 57 E N 0.306 120.521 120.200 0.025 0.000 2.171 57 E HA -0.247 4.096 4.350 -0.013 0.000 0.197 57 E C 1.743 178.352 176.600 0.015 0.000 0.997 57 E CA 1.241 57.651 56.400 0.016 0.000 0.810 57 E CB -0.094 29.614 29.700 0.015 0.000 0.738 57 E HN 0.608 nan 8.360 nan 0.000 0.467 58 E N -0.406 119.807 120.200 0.022 0.000 2.502 58 E HA 0.007 4.349 4.350 -0.013 0.000 0.194 58 E C 1.673 178.282 176.600 0.014 0.000 1.062 58 E CA 0.051 56.462 56.400 0.019 0.000 0.867 58 E CB 0.115 29.830 29.700 0.025 0.000 0.888 58 E HN 0.249 nan 8.360 nan 0.000 0.510 59 M N 0.017 119.623 119.600 0.009 0.000 2.435 59 M HA -0.028 4.445 4.480 -0.013 0.000 0.265 59 M C 0.164 176.459 176.300 -0.007 0.000 1.104 59 M CA 0.322 55.620 55.300 -0.003 0.000 1.140 59 M CB 0.266 32.855 32.600 -0.019 0.000 1.372 59 M HN -0.105 nan 8.290 nan 0.000 0.456 60 D N 3.146 123.543 120.400 -0.004 0.000 2.803 60 D HA -0.147 4.485 4.640 -0.013 0.000 0.233 60 D C -0.750 175.544 176.300 -0.010 0.000 1.182 60 D CA 0.549 54.546 54.000 -0.005 0.000 0.726 60 D CB -0.290 40.509 40.800 -0.002 0.000 0.987 60 D HN 0.497 nan 8.370 nan 0.000 0.412 61 E N 1.101 121.293 120.200 -0.013 0.000 2.366 61 E HA 0.466 4.808 4.350 -0.013 0.000 0.266 61 E C -1.641 174.952 176.600 -0.011 0.000 1.051 61 E CA -1.587 54.804 56.400 -0.016 0.000 0.884 61 E CB 0.305 29.992 29.700 -0.022 0.000 1.006 61 E HN 0.268 nan 8.360 nan 0.000 0.417 62 P HA -0.014 nan 4.420 nan 0.000 0.273 62 P C -0.330 176.966 177.300 -0.006 0.000 1.250 62 P CA -0.344 62.751 63.100 -0.007 0.000 0.793 62 P CB 0.475 32.171 31.700 -0.007 0.000 1.011 63 E N 0.295 120.492 120.200 -0.004 0.000 2.502 63 E HA 0.001 4.344 4.350 -0.013 0.000 0.261 63 E C -0.621 175.977 176.600 -0.003 0.000 0.974 63 E CA 0.476 56.874 56.400 -0.003 0.000 0.936 63 E CB 0.053 29.752 29.700 -0.002 0.000 0.926 63 E HN 0.342 nan 8.360 nan 0.000 0.459 64 D N 2.887 123.285 120.400 -0.002 0.000 2.548 64 D HA 0.159 4.791 4.640 -0.013 0.000 0.214 64 D C -0.092 176.208 176.300 -0.000 0.000 1.345 64 D CA 0.041 54.040 54.000 -0.002 0.000 0.945 64 D CB 1.003 41.801 40.800 -0.004 0.000 1.499 64 D HN 0.366 nan 8.370 nan 0.000 0.579 65 A N 4.292 127.112 122.820 0.001 0.000 1.972 65 A HA -0.107 4.205 4.320 -0.013 0.000 0.219 65 A C 1.973 179.560 177.584 0.004 0.000 1.169 65 A CA 0.943 52.982 52.037 0.003 0.000 0.635 65 A CB -0.312 18.690 19.000 0.003 0.000 0.810 65 A HN 0.652 nan 8.150 nan 0.000 0.446 66 I N -0.292 120.280 120.570 0.004 0.000 2.233 66 I HA -0.163 3.999 4.170 -0.013 0.000 0.243 66 I C 2.528 178.649 176.117 0.006 0.000 1.093 66 I CA 1.767 63.071 61.300 0.006 0.000 1.380 66 I CB -1.238 36.766 38.000 0.006 0.000 1.067 66 I HN 0.502 nan 8.210 nan 0.000 0.413 67 R N 1.476 121.978 120.500 0.003 0.000 2.148 67 R HA -0.154 4.178 4.340 -0.013 0.000 0.227 67 R C 1.889 178.191 176.300 0.004 0.000 1.103 67 R CA 1.269 57.371 56.100 0.003 0.000 0.983 67 R CB -0.052 30.247 30.300 -0.002 0.000 0.874 67 R HN 0.389 nan 8.270 nan 0.000 0.451 68 E N 0.081 120.283 120.200 0.004 0.000 2.204 68 E HA -0.146 4.196 4.350 -0.013 0.000 0.194 68 E C 1.785 178.389 176.600 0.007 0.000 0.989 68 E CA 1.347 57.750 56.400 0.004 0.000 0.824 68 E CB 0.033 29.735 29.700 0.004 0.000 0.756 68 E HN 0.437 nan 8.360 nan 0.000 0.477 69 M N 0.230 119.835 119.600 0.008 0.000 2.509 69 M HA 0.051 4.523 4.480 -0.013 0.000 0.250 69 M C -0.039 176.269 176.300 0.012 0.000 1.132 69 M CA 0.312 55.618 55.300 0.010 0.000 1.080 69 M CB 1.006 33.612 32.600 0.010 0.000 1.408 69 M HN -0.174 nan 8.290 nan 0.000 0.484 70 V N 1.516 121.437 119.914 0.012 0.000 2.328 70 V HA 0.167 4.280 4.120 -0.013 0.000 0.278 70 V C -0.266 175.837 176.094 0.015 0.000 1.021 70 V CA -0.768 61.541 62.300 0.015 0.000 0.838 70 V CB 1.189 33.022 31.823 0.016 0.000 0.999 70 V HN 0.157 nan 8.190 nan 0.000 0.447 71 E N 8.742 128.952 120.200 0.016 0.000 2.290 71 E HA 0.299 4.641 4.350 -0.013 0.000 0.277 71 E C -2.150 174.459 176.600 0.015 0.000 1.035 71 E CA -1.258 55.151 56.400 0.014 0.000 0.873 71 E CB 0.846 30.554 29.700 0.015 0.000 1.029 71 E HN 0.479 nan 8.360 nan 0.000 0.419 72 P HA 0.084 nan 4.420 nan 0.000 0.272 72 P C 0.058 177.362 177.300 0.006 0.000 1.223 72 P CA -0.236 62.871 63.100 0.013 0.000 0.784 72 P CB 0.402 32.111 31.700 0.016 0.000 0.923 73 I N -1.261 119.310 120.570 0.003 0.000 2.938 73 I HA 0.078 4.240 4.170 -0.013 0.000 0.285 73 I C 0.697 176.797 176.117 -0.030 0.000 1.182 73 I CA -0.184 61.109 61.300 -0.011 0.000 1.388 73 I CB 0.133 38.123 38.000 -0.016 0.000 1.390 73 I HN 0.106 nan 8.210 nan 0.000 0.600 74 D N 3.865 124.238 120.400 -0.045 0.000 2.182 74 D HA -0.098 4.534 4.640 -0.013 0.000 0.201 74 D C 2.111 178.352 176.300 -0.098 0.000 0.986 74 D CA 1.761 55.723 54.000 -0.062 0.000 0.847 74 D CB -0.291 40.466 40.800 -0.071 0.000 0.942 74 D HN 0.907 nan 8.370 nan 0.000 0.467 75 G N 0.416 109.138 108.800 -0.130 0.000 2.448 75 G HA2 -0.077 3.875 3.960 -0.013 0.000 0.218 75 G HA3 -0.077 3.875 3.960 -0.013 0.000 0.218 75 G C 1.666 176.495 174.900 -0.118 0.000 1.135 75 G CA 0.870 45.864 45.100 -0.177 0.000 0.784 75 G HN 0.383 nan 8.290 nan 0.000 0.543 76 A N 1.090 123.875 122.820 -0.058 0.000 1.897 76 A HA 0.067 4.379 4.320 -0.013 0.000 0.215 76 A C 2.259 179.863 177.584 0.033 0.000 1.181 76 A CA 1.737 53.775 52.037 0.002 0.000 0.620 76 A CB -0.328 18.689 19.000 0.029 0.000 0.821 76 A HN 0.331 nan 8.150 nan 0.000 0.443 77 K N -0.266 120.138 120.400 0.006 0.000 2.113 77 K HA -0.158 4.154 4.320 -0.013 0.000 0.208 77 K C 2.009 178.614 176.600 0.008 0.000 1.047 77 K CA 1.374 57.669 56.287 0.014 0.000 0.928 77 K CB -0.284 32.213 32.500 -0.005 0.000 0.716 77 K HN 0.463 nan 8.250 nan 0.000 0.446 78 A N -0.108 122.688 122.820 -0.039 0.000 2.132 78 A HA 0.194 4.506 4.320 -0.013 0.000 0.213 78 A C 1.447 178.979 177.584 -0.087 0.000 1.154 78 A CA 0.893 52.897 52.037 -0.055 0.000 0.753 78 A CB -0.023 18.919 19.000 -0.096 0.000 0.826 78 A HN 0.413 nan 8.150 nan 0.000 0.469 79 G N -0.029 108.681 108.800 -0.150 0.000 2.132 79 G HA2 -0.193 3.759 3.960 -0.013 0.000 0.234 79 G HA3 -0.193 3.759 3.960 -0.013 0.000 0.234 79 G C -0.473 174.184 174.900 -0.404 0.000 0.989 79 G CA 0.097 44.929 45.100 -0.446 0.000 0.676 79 G HN 0.444 nan 8.290 nan 0.000 0.522 80 D N 0.434 120.684 120.400 -0.250 0.000 2.449 80 D HA 0.234 4.866 4.640 -0.013 0.000 0.236 80 D C 1.399 177.593 176.300 -0.176 0.000 1.149 80 D CA 0.165 54.052 54.000 -0.188 0.000 0.878 80 D CB 0.448 41.119 40.800 -0.215 0.000 1.198 80 D HN 0.459 nan 8.370 nan 0.000 0.446 81 R N 0.267 120.699 120.500 -0.113 0.000 2.811 81 R HA 0.158 4.490 4.340 -0.013 0.000 0.265 81 R C -0.352 175.891 176.300 -0.095 0.000 1.026 81 R CA -0.286 55.760 56.100 -0.090 0.000 1.142 81 R CB 0.366 30.628 30.300 -0.063 0.000 1.027 81 R HN 0.168 nan 8.270 nan 0.000 0.465 82 V N 3.945 123.815 119.914 -0.074 0.000 2.432 82 V HA 0.305 4.417 4.120 -0.013 0.000 0.275 82 V C 0.355 176.390 176.094 -0.097 0.000 1.043 82 V CA -0.233 62.026 62.300 -0.069 0.000 0.925 82 V CB 1.093 32.900 31.823 -0.028 0.000 0.985 82 V HN 0.636 nan 8.190 nan 0.000 0.466 83 R N 2.821 123.230 120.500 -0.151 0.000 2.922 83 R HA 0.625 4.957 4.340 -0.013 0.000 0.256 83 R C -1.131 175.089 176.300 -0.134 0.000 1.138 83 R CA -0.809 55.116 56.100 -0.292 0.000 0.995 83 R CB 1.954 31.793 30.300 -0.767 0.000 1.226 83 R HN 0.720 nan 8.270 nan 0.000 0.481 84 Y N -1.694 118.498 120.300 -0.179 0.000 2.605 84 Y HA 0.822 5.364 4.550 -0.013 0.000 0.343 84 Y C -0.841 175.118 175.900 0.098 0.000 1.036 84 Y CA -1.280 56.817 58.100 -0.005 0.000 1.065 84 Y CB 1.580 40.040 38.460 0.000 0.000 1.288 84 Y HN 0.496 nan 8.280 nan 0.000 0.481 85 I N 1.973 122.587 120.570 0.074 0.000 2.619 85 I HA 0.417 4.579 4.170 -0.013 0.000 0.292 85 I C -1.710 174.487 176.117 0.134 0.000 1.100 85 I CA -0.714 60.565 61.300 -0.035 0.000 1.043 85 I CB 2.211 40.140 38.000 -0.118 0.000 1.239 85 I HN 0.930 nan 8.210 nan 0.000 0.420 86 Q N 6.016 125.807 119.800 -0.015 0.000 2.347 86 Q HA 0.550 4.882 4.340 -0.013 0.000 0.271 86 Q C -2.145 173.692 176.000 -0.271 0.000 1.064 86 Q CA -0.518 55.295 55.803 0.016 0.000 0.800 86 Q CB 2.067 30.871 28.738 0.111 0.000 1.304 86 Q HN 0.587 nan 8.270 nan 0.000 0.438 87 F N 0.537 120.547 119.950 0.099 0.000 2.561 87 F HA 0.542 5.061 4.527 -0.013 0.000 0.321 87 F C -0.091 175.756 175.800 0.077 0.000 1.065 87 F CA -0.598 57.469 58.000 0.111 0.000 0.934 87 F CB 2.727 41.810 39.000 0.139 0.000 1.215 87 F HN 0.344 nan 8.300 nan 0.000 0.471 88 T N 1.567 116.289 114.554 0.281 0.000 2.823 88 T HA 0.395 4.737 4.350 -0.013 0.000 0.279 88 T C -1.375 173.442 174.700 0.194 0.000 0.998 88 T CA -0.789 61.420 62.100 0.182 0.000 0.994 88 T CB 1.090 70.055 68.868 0.161 0.000 0.960 88 T HN 0.324 nan 8.240 nan 0.000 0.448 89 D N 1.672 122.143 120.400 0.118 0.000 2.502 89 D HA 0.263 4.895 4.640 -0.013 0.000 0.249 89 D C -0.219 176.127 176.300 0.077 0.000 1.092 89 D CA -0.328 53.723 54.000 0.085 0.000 0.839 89 D CB 2.070 42.884 40.800 0.023 0.000 1.264 89 D HN 0.423 nan 8.370 nan 0.000 0.511 90 S N 1.643 117.386 115.700 0.073 0.000 2.560 90 S HA 0.036 4.498 4.470 -0.013 0.000 0.284 90 S C 1.551 176.119 174.600 -0.054 0.000 1.327 90 S CA -0.165 58.072 58.200 0.061 0.000 1.055 90 S CB 0.499 63.768 63.200 0.114 0.000 0.868 90 S HN 0.379 nan 8.310 nan 0.000 0.506 91 M N 3.674 123.166 119.600 -0.180 0.000 2.557 91 M HA 0.001 4.473 4.480 -0.013 0.000 0.259 91 M C -0.412 175.435 176.300 -0.755 0.000 1.086 91 M CA 0.803 55.852 55.300 -0.420 0.000 1.096 91 M CB -0.172 32.145 32.600 -0.472 0.000 1.424 91 M HN 0.667 nan 8.290 nan 0.000 0.488 92 Y N 0.197 120.368 120.300 -0.214 0.000 2.735 92 Y HA 0.154 4.697 4.550 -0.013 0.000 0.354 92 Y C -0.389 175.459 175.900 -0.087 0.000 1.288 92 Y CA -0.593 57.355 58.100 -0.253 0.000 1.836 92 Y CB -1.237 37.202 38.460 -0.034 0.000 1.920 92 Y HN 0.117 nan 8.280 nan 0.000 0.438 93 F N -1.580 118.383 119.950 0.022 0.000 2.965 93 F HA -0.274 4.245 4.527 -0.014 0.000 0.287 93 F C 1.190 176.998 175.800 0.015 0.000 0.790 93 F CA -0.329 57.682 58.000 0.019 0.000 1.279 93 F CB -1.803 37.223 39.000 0.043 0.000 1.409 93 F HN 0.326 nan 8.300 nan 0.000 0.446 94 A N 0.946 123.821 122.820 0.091 0.000 2.520 94 A HA 0.363 4.675 4.320 -0.013 0.000 0.235 94 A C -0.614 177.010 177.584 0.067 0.000 1.065 94 A CA -0.153 51.923 52.037 0.065 0.000 0.764 94 A CB 0.046 19.062 19.000 0.027 0.000 1.002 94 A HN 0.115 nan 8.150 nan 0.000 0.502 95 P HA -0.012 nan 4.420 nan 0.000 0.215 95 P C 0.656 178.005 177.300 0.081 0.000 1.157 95 P CA 1.857 65.034 63.100 0.128 0.000 0.859 95 P CB 0.034 31.839 31.700 0.176 0.000 0.786 96 A N -0.291 122.490 122.820 -0.065 0.000 2.269 96 A HA 0.569 4.881 4.320 -0.013 0.000 0.319 96 A C 0.069 177.554 177.584 -0.165 0.000 1.110 96 A CA -0.192 51.651 52.037 -0.323 0.000 0.847 96 A CB 0.770 19.575 19.000 -0.325 0.000 1.161 96 A HN -0.010 nan 8.150 nan 0.000 0.497 97 Q N -0.910 118.764 119.800 -0.209 0.000 2.565 97 Q HA 0.321 4.654 4.340 -0.013 0.000 0.294 97 Q C -2.339 173.543 176.000 -0.197 0.000 1.005 97 Q CA -1.573 54.137 55.803 -0.154 0.000 0.771 97 Q CB 1.126 29.782 28.738 -0.138 0.000 1.486 97 Q HN 0.324 nan 8.270 nan 0.000 0.422 98 P HA -0.133 nan 4.420 nan 0.000 0.214 98 P C 0.937 178.002 177.300 -0.393 0.000 1.163 98 P CA 1.714 64.614 63.100 -0.333 0.000 0.883 98 P CB 0.052 31.499 31.700 -0.422 0.000 0.788 99 Y N -1.289 118.919 120.300 -0.154 0.000 2.314 99 Y HA -0.089 4.454 4.550 -0.012 0.000 0.293 99 Y C 2.375 178.171 175.900 -0.172 0.000 1.129 99 Y CA 0.506 58.520 58.100 -0.143 0.000 1.201 99 Y CB -1.399 36.998 38.460 -0.105 0.000 0.999 99 Y HN -0.270 nan 8.280 nan 0.000 0.541 100 V N 0.241 120.101 119.914 -0.089 0.000 2.324 100 V HA -0.357 3.755 4.120 -0.013 0.000 0.250 100 V C 2.318 178.296 176.094 -0.194 0.000 1.060 100 V CA 2.011 64.214 62.300 -0.162 0.000 1.042 100 V CB -0.436 31.238 31.823 -0.248 0.000 0.650 100 V HN 0.364 nan 8.190 nan 0.000 0.450 101 R N -0.427 119.899 120.500 -0.290 0.000 2.070 101 R HA -0.122 4.210 4.340 -0.013 0.000 0.233 101 R C 2.582 178.438 176.300 -0.740 0.000 1.137 101 R CA 1.775 57.570 56.100 -0.509 0.000 0.945 101 R CB -0.541 29.360 30.300 -0.665 0.000 0.845 101 R HN 0.441 nan 8.270 nan 0.000 0.430 102 S N 0.445 115.866 115.700 -0.465 0.000 2.383 102 S HA -0.086 4.376 4.470 -0.013 0.000 0.227 102 S C 1.836 176.401 174.600 -0.060 0.000 1.026 102 S CA 1.071 59.100 58.200 -0.284 0.000 0.981 102 S CB -0.118 63.022 63.200 -0.099 0.000 0.818 102 S HN 0.287 nan 8.310 nan 0.000 0.472 103 R N 1.197 121.689 120.500 -0.014 0.000 2.083 103 R HA -0.044 4.288 4.340 -0.013 0.000 0.237 103 R C 2.559 178.903 176.300 0.073 0.000 1.137 103 R CA 1.430 57.565 56.100 0.058 0.000 0.951 103 R CB -0.486 29.850 30.300 0.060 0.000 0.851 103 R HN 0.406 nan 8.270 nan 0.000 0.434 104 A N 0.214 123.073 122.820 0.065 0.000 1.929 104 A HA -0.136 4.176 4.320 -0.013 0.000 0.216 104 A C 1.713 179.433 177.584 0.227 0.000 1.176 104 A CA 0.970 53.101 52.037 0.155 0.000 0.628 104 A CB -0.513 18.679 19.000 0.319 0.000 0.816 104 A HN 0.254 nan 8.150 nan 0.000 0.444 105 Y N -0.675 119.672 120.300 0.078 0.000 2.181 105 Y HA -0.097 4.446 4.550 -0.012 0.000 0.288 105 Y C 1.979 177.921 175.900 0.070 0.000 1.146 105 Y CA 0.778 58.948 58.100 0.118 0.000 1.164 105 Y CB -0.834 37.754 38.460 0.213 0.000 0.982 105 Y HN 0.198 nan 8.280 nan 0.000 0.515 106 L N -1.784 119.583 121.223 0.240 0.000 2.554 106 L HA -0.064 4.268 4.340 -0.013 0.000 0.226 106 L C 2.013 178.952 176.870 0.115 0.000 1.137 106 L CA 0.719 55.659 54.840 0.166 0.000 0.863 106 L CB -0.563 41.584 42.059 0.145 0.000 0.985 106 L HN 0.223 nan 8.230 nan 0.000 0.451 107 C N -1.282 118.072 119.300 0.090 0.000 2.519 107 C HA 0.017 4.469 4.460 -0.013 0.000 0.281 107 C C 2.720 177.703 174.990 -0.012 0.000 1.331 107 C CA 0.124 59.186 59.018 0.073 0.000 1.725 107 C CB -0.432 27.356 27.740 0.081 0.000 2.079 107 C HN 0.455 nan 8.230 nan 0.000 0.496 108 R N -1.196 119.205 120.500 -0.165 0.000 2.140 108 R HA 0.094 4.426 4.340 -0.013 0.000 0.213 108 R C -0.425 175.656 176.300 -0.366 0.000 1.059 108 R CA 0.817 56.680 56.100 -0.395 0.000 1.000 108 R CB 0.054 29.867 30.300 -0.812 0.000 0.910 108 R HN 0.453 nan 8.270 nan 0.000 0.455 109 Y N 0.426 120.772 120.300 0.077 0.000 2.446 109 Y HA 0.399 4.941 4.550 -0.013 0.000 0.345 109 Y C 0.145 176.067 175.900 0.037 0.000 0.984 109 Y CA -1.429 56.687 58.100 0.027 0.000 1.058 109 Y CB 1.014 39.452 38.460 -0.036 0.000 1.220 109 Y HN -0.281 nan 8.280 nan 0.000 0.455 110 R N 0.446 121.061 120.500 0.191 0.000 2.531 110 R HA 0.470 4.803 4.340 -0.013 0.000 0.273 110 R C 0.564 176.919 176.300 0.092 0.000 1.070 110 R CA -0.060 56.108 56.100 0.114 0.000 1.112 110 R CB 0.520 30.867 30.300 0.079 0.000 1.049 110 R HN 0.990 nan 8.270 nan 0.000 0.508 111 G N 0.438 109.282 108.800 0.074 0.000 2.350 111 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.298 111 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.298 111 G C -0.312 174.622 174.900 0.056 0.000 1.037 111 G CA 0.367 45.498 45.100 0.053 0.000 1.074 111 G HN 0.762 nan 8.290 nan 0.000 0.511 112 A N 0.052 122.923 122.820 0.086 0.000 2.318 112 A HA 0.668 4.980 4.320 -0.013 0.000 0.317 112 A C -0.293 177.355 177.584 0.106 0.000 1.159 112 A CA -0.239 51.861 52.037 0.105 0.000 0.799 112 A CB 1.390 20.498 19.000 0.179 0.000 1.194 112 A HN 0.433 nan 8.150 nan 0.000 0.479 113 D N 2.495 122.952 120.400 0.095 0.000 2.473 113 D HA 0.544 5.176 4.640 -0.013 0.000 0.226 113 D C -0.117 176.254 176.300 0.118 0.000 1.089 113 D CA 0.047 54.101 54.000 0.090 0.000 0.883 113 D CB 1.050 41.888 40.800 0.063 0.000 1.029 113 D HN 0.640 nan 8.370 nan 0.000 0.517 114 A N 2.610 125.511 122.820 0.136 0.000 2.305 114 A HA 0.766 5.078 4.320 -0.013 0.000 0.322 114 A C 0.354 177.979 177.584 0.068 0.000 1.187 114 A CA -0.463 51.660 52.037 0.143 0.000 0.825 114 A CB 1.314 20.416 19.000 0.169 0.000 1.164 114 A HN 0.527 nan 8.150 nan 0.000 0.498 115 G N 0.694 109.516 108.800 0.036 0.000 2.513 115 G HA2 0.565 4.517 3.960 -0.013 0.000 0.317 115 G HA3 0.565 4.517 3.960 -0.013 0.000 0.317 115 G C -0.667 174.186 174.900 -0.078 0.000 1.277 115 G CA -0.326 44.768 45.100 -0.010 0.000 0.955 115 G HN 0.660 nan 8.290 nan 0.000 0.484 116 T N 1.882 116.357 114.554 -0.131 0.000 2.797 116 T HA 0.664 5.006 4.350 -0.013 0.000 0.279 116 T C -0.393 174.143 174.700 -0.273 0.000 0.991 116 T CA -0.188 61.730 62.100 -0.304 0.000 0.979 116 T CB 1.328 69.798 68.868 -0.662 0.000 0.943 116 T HN 0.292 nan 8.240 nan 0.000 0.444 117 L N 1.227 122.284 121.223 -0.276 0.000 2.322 117 L HA 0.521 4.853 4.340 -0.013 0.000 0.252 117 L C 1.619 178.320 176.870 -0.282 0.000 1.055 117 L CA -0.811 53.902 54.840 -0.211 0.000 0.849 117 L CB 1.200 43.180 42.059 -0.131 0.000 1.446 117 L HN 0.651 nan 8.230 nan 0.000 0.416 118 S N -0.918 114.628 115.700 -0.258 0.000 2.383 118 S HA -0.037 4.425 4.470 -0.013 0.000 0.227 118 S C 1.265 175.413 174.600 -0.752 0.000 1.026 118 S CA 0.899 58.844 58.200 -0.426 0.000 0.981 118 S CB -0.527 62.495 63.200 -0.298 0.000 0.818 118 S HN 0.837 nan 8.310 nan 0.000 0.472 119 G N 1.474 109.991 108.800 -0.472 0.000 3.277 119 G HA2 0.505 4.458 3.960 -0.013 0.000 0.243 119 G HA3 0.505 4.458 3.960 -0.013 0.000 0.243 119 G C 0.158 174.998 174.900 -0.100 0.000 1.107 119 G CA -0.746 44.161 45.100 -0.321 0.000 0.771 119 G HN 0.690 nan 8.290 nan 0.000 0.544 120 R N -1.311 119.117 120.500 -0.120 0.000 2.709 120 R HA 0.642 4.974 4.340 -0.013 0.000 0.270 120 R C -2.060 174.197 176.300 -0.072 0.000 1.038 120 R CA -0.980 55.096 56.100 -0.041 0.000 0.872 120 R CB 0.926 31.214 30.300 -0.020 0.000 1.259 120 R HN -0.023 nan 8.270 nan 0.000 0.473 121 Q N 1.993 121.789 119.800 -0.006 0.000 2.309 121 Q HA 0.527 4.860 4.340 -0.013 0.000 0.273 121 Q C -1.798 174.254 176.000 0.086 0.000 1.040 121 Q CA -0.728 55.059 55.803 -0.027 0.000 0.834 121 Q CB 2.781 31.462 28.738 -0.096 0.000 1.345 121 Q HN 0.781 nan 8.270 nan 0.000 0.414 122 I N 4.121 124.740 120.570 0.082 0.000 2.647 122 I HA 0.578 4.740 4.170 -0.013 0.000 0.295 122 I C -1.391 174.860 176.117 0.223 0.000 1.078 122 I CA -1.035 60.360 61.300 0.158 0.000 1.048 122 I CB 2.016 40.059 38.000 0.073 0.000 1.239 122 I HN 0.768 nan 8.210 nan 0.000 0.421 123 I N 6.361 127.096 120.570 0.274 0.000 2.509 123 I HA 0.455 4.617 4.170 -0.013 0.000 0.293 123 I C -1.173 175.029 176.117 0.141 0.000 1.020 123 I CA -0.280 61.154 61.300 0.223 0.000 1.088 123 I CB 1.573 39.685 38.000 0.187 0.000 1.267 123 I HN 0.618 nan 8.210 nan 0.000 0.430 124 E N 5.231 125.493 120.200 0.104 0.000 2.187 124 E HA 0.511 4.853 4.350 -0.013 0.000 0.268 124 E C -1.037 175.578 176.600 0.024 0.000 0.896 124 E CA -0.566 55.876 56.400 0.070 0.000 0.766 124 E CB 2.495 32.236 29.700 0.069 0.000 1.142 124 E HN 0.578 nan 8.360 nan 0.000 0.408 125 T N 0.760 115.303 114.554 -0.018 0.000 2.665 125 T HA 0.240 4.583 4.350 -0.013 0.000 0.303 125 T C -1.225 173.434 174.700 -0.068 0.000 1.334 125 T CA -0.858 61.220 62.100 -0.037 0.000 1.011 125 T CB 1.019 69.856 68.868 -0.051 0.000 1.573 125 T HN 0.246 nan 8.240 nan 0.000 0.492 126 R N 2.009 122.464 120.500 -0.075 0.000 2.623 126 R HA 0.144 4.476 4.340 -0.013 0.000 0.271 126 R C 1.403 177.619 176.300 -0.139 0.000 1.043 126 R CA 0.120 56.156 56.100 -0.107 0.000 1.083 126 R CB 0.328 30.562 30.300 -0.110 0.000 0.974 126 R HN 0.884 nan 8.270 nan 0.000 0.436 127 E N 3.394 123.503 120.200 -0.150 0.000 2.048 127 E HA -0.300 4.043 4.350 -0.013 0.000 0.202 127 E C 1.795 178.304 176.600 -0.151 0.000 1.021 127 E CA 2.130 58.461 56.400 -0.114 0.000 0.825 127 E CB 0.108 29.798 29.700 -0.017 0.000 0.756 127 E HN 0.572 nan 8.360 nan 0.000 0.454 128 R N 0.213 120.475 120.500 -0.397 0.000 2.115 128 R HA -0.125 4.208 4.340 -0.013 0.000 0.230 128 R C 1.509 177.697 176.300 -0.185 0.000 1.111 128 R CA 1.766 57.620 56.100 -0.410 0.000 0.976 128 R CB -0.289 29.507 30.300 -0.840 0.000 0.870 128 R HN 0.199 nan 8.270 nan 0.000 0.445 129 D N 1.234 121.528 120.400 -0.178 0.000 2.183 129 D HA -0.109 4.523 4.640 -0.013 0.000 0.203 129 D C 1.994 178.204 176.300 -0.151 0.000 0.969 129 D CA 0.746 54.664 54.000 -0.138 0.000 0.842 129 D CB -0.065 40.664 40.800 -0.118 0.000 0.957 129 D HN 0.177 nan 8.370 nan 0.000 0.484 130 L N 1.768 122.906 121.223 -0.141 0.000 2.042 130 L HA -0.183 4.150 4.340 -0.013 0.000 0.210 130 L C 1.946 178.741 176.870 -0.126 0.000 1.076 130 L CA 1.756 56.509 54.840 -0.146 0.000 0.749 130 L CB -0.388 41.605 42.059 -0.109 0.000 0.893 130 L HN -0.083 nan 8.230 nan 0.000 0.432 131 E N -0.610 119.548 120.200 -0.070 0.000 2.077 131 E HA -0.223 4.119 4.350 -0.013 0.000 0.193 131 E C 2.104 178.660 176.600 -0.073 0.000 0.989 131 E CA 1.371 57.745 56.400 -0.044 0.000 0.800 131 E CB -0.089 29.630 29.700 0.031 0.000 0.746 131 E HN 0.540 nan 8.360 nan 0.000 0.452 132 K N 0.514 120.864 120.400 -0.084 0.000 2.057 132 K HA -0.104 4.209 4.320 -0.013 0.000 0.206 132 K C 2.216 178.729 176.600 -0.144 0.000 1.050 132 K CA 0.973 57.208 56.287 -0.087 0.000 0.935 132 K CB -0.165 32.293 32.500 -0.070 0.000 0.715 132 K HN 0.130 nan 8.250 nan 0.000 0.439 133 I N 1.293 121.708 120.570 -0.257 0.000 2.208 133 I HA -0.291 3.871 4.170 -0.013 0.000 0.245 133 I C 2.230 178.143 176.117 -0.340 0.000 1.097 133 I CA 1.187 62.212 61.300 -0.459 0.000 1.363 133 I CB -0.216 37.345 38.000 -0.732 0.000 1.051 133 I HN 0.060 nan 8.210 nan 0.000 0.413 134 S N 0.295 115.856 115.700 -0.231 0.000 2.399 134 S HA -0.221 4.241 4.470 -0.013 0.000 0.231 134 S C 1.908 176.453 174.600 -0.092 0.000 1.022 134 S CA 1.366 59.481 58.200 -0.141 0.000 0.983 134 S CB -0.209 62.925 63.200 -0.111 0.000 0.803 134 S HN 0.287 nan 8.310 nan 0.000 0.480 135 K N 1.963 122.314 120.400 -0.083 0.000 2.032 135 K HA -0.119 4.193 4.320 -0.013 0.000 0.209 135 K C 2.026 178.618 176.600 -0.013 0.000 1.048 135 K CA 1.791 58.053 56.287 -0.042 0.000 0.927 135 K CB -0.337 32.145 32.500 -0.030 0.000 0.712 135 K HN 0.430 nan 8.250 nan 0.000 0.441 136 E N -0.009 120.180 120.200 -0.017 0.000 2.072 136 E HA -0.147 4.196 4.350 -0.013 0.000 0.191 136 E C 1.870 178.517 176.600 0.079 0.000 0.985 136 E CA 1.210 57.648 56.400 0.062 0.000 0.801 136 E CB -0.095 29.667 29.700 0.103 0.000 0.750 136 E HN 0.351 nan 8.360 nan 0.000 0.452 137 L N 0.417 121.596 121.223 -0.073 0.000 2.201 137 L HA -0.148 4.184 4.340 -0.013 0.000 0.212 137 L C 2.296 179.116 176.870 -0.084 0.000 1.105 137 L CA 0.628 55.360 54.840 -0.179 0.000 0.775 137 L CB -0.194 41.652 42.059 -0.356 0.000 0.913 137 L HN 0.262 nan 8.230 nan 0.000 0.440 138 L N -1.203 119.996 121.223 -0.039 0.000 2.298 138 L HA -0.026 4.306 4.340 -0.013 0.000 0.209 138 L C 2.253 179.164 176.870 0.068 0.000 1.084 138 L CA 0.607 55.385 54.840 -0.104 0.000 0.816 138 L CB -0.080 41.894 42.059 -0.142 0.000 0.967 138 L HN 0.175 nan 8.230 nan 0.000 0.460 139 E N -0.568 119.688 120.200 0.093 0.000 2.318 139 E HA -0.030 4.312 4.350 -0.013 0.000 0.193 139 E C 0.870 177.571 176.600 0.169 0.000 0.998 139 E CA 0.708 57.182 56.400 0.124 0.000 0.859 139 E CB 0.336 30.085 29.700 0.082 0.000 0.812 139 E HN 0.471 nan 8.360 nan 0.000 0.492 140 T N -1.348 113.336 114.554 0.217 0.000 2.893 140 T HA 0.103 4.446 4.350 -0.013 0.000 0.279 140 T C 0.988 175.858 174.700 0.284 0.000 0.991 140 T CA -0.709 61.530 62.100 0.232 0.000 0.950 140 T CB 1.232 70.265 68.868 0.275 0.000 1.223 140 T HN 0.066 nan 8.240 nan 0.000 0.585 141 E N -0.327 120.005 120.200 0.220 0.000 2.533 141 E HA -0.034 4.308 4.350 -0.013 0.000 0.201 141 E C 0.820 177.637 176.600 0.361 0.000 1.097 141 E CA 0.290 56.815 56.400 0.209 0.000 0.887 141 E CB -0.636 29.113 29.700 0.082 0.000 0.855 141 E HN 0.589 nan 8.360 nan 0.000 0.540 142 F N 0.836 121.017 119.950 0.385 0.000 2.269 142 F HA 0.035 4.555 4.527 -0.013 0.000 0.301 142 F C 0.793 176.650 175.800 0.094 0.000 1.082 142 F CA 0.885 58.995 58.000 0.184 0.000 1.360 142 F CB 0.044 39.072 39.000 0.046 0.000 1.041 142 F HN 0.080 nan 8.300 nan 0.000 0.512 143 F N 0.024 120.072 119.950 0.163 0.000 2.520 143 F HA 0.386 4.905 4.527 -0.013 0.000 0.322 143 F C -0.759 175.112 175.800 0.117 0.000 1.103 143 F CA -1.550 56.499 58.000 0.081 0.000 0.926 143 F CB 1.176 40.218 39.000 0.071 0.000 1.154 143 F HN -0.236 nan 8.300 nan 0.000 0.453 144 D N 6.676 126.755 120.400 -0.535 0.000 2.498 144 D HA 0.466 5.098 4.640 -0.013 0.000 0.247 144 D C -2.255 173.557 176.300 -0.814 0.000 1.070 144 D CA -2.260 51.483 54.000 -0.429 0.000 0.842 144 D CB 2.813 43.512 40.800 -0.169 0.000 1.361 144 D HN 0.218 nan 8.370 nan 0.000 0.484 145 P HA 0.095 nan 4.420 nan 0.000 0.245 145 P C 0.384 177.613 177.300 -0.119 0.000 1.206 145 P CA 0.270 63.182 63.100 -0.313 0.000 0.781 145 P CB 0.589 32.324 31.700 0.059 0.000 0.994 146 A N 0.383 123.141 122.820 -0.103 0.000 1.942 146 A HA 0.104 4.416 4.320 -0.013 0.000 0.209 146 A C 2.130 179.691 177.584 -0.038 0.000 1.214 146 A CA 0.428 52.441 52.037 -0.040 0.000 0.686 146 A CB -0.201 18.776 19.000 -0.038 0.000 0.871 146 A HN -0.083 nan 8.150 nan 0.000 0.460 147 R N -0.096 120.367 120.500 -0.062 0.000 2.317 147 R HA 0.247 4.579 4.340 -0.013 0.000 0.208 147 R C 0.178 176.472 176.300 -0.009 0.000 0.914 147 R CA 0.349 56.448 56.100 -0.003 0.000 1.060 147 R CB -0.310 30.010 30.300 0.033 0.000 1.015 147 R HN 0.382 nan 8.270 nan 0.000 0.498 148 S N -0.784 114.860 115.700 -0.094 0.000 2.599 148 S HA 0.782 5.245 4.470 -0.013 0.000 0.294 148 S C -0.737 173.969 174.600 0.176 0.000 1.094 148 S CA -0.541 57.682 58.200 0.038 0.000 0.931 148 S CB 2.057 65.259 63.200 0.002 0.000 1.093 148 S HN 0.291 nan 8.310 nan 0.000 0.488 149 G N 1.037 110.081 108.800 0.407 0.000 2.682 149 G HA2 0.558 4.511 3.960 -0.013 0.000 0.300 149 G HA3 0.558 4.511 3.960 -0.013 0.000 0.300 149 G C -1.441 173.670 174.900 0.351 0.000 1.391 149 G CA -0.523 44.815 45.100 0.397 0.000 0.990 149 G HN 0.795 nan 8.290 nan 0.000 0.501 150 V N 1.491 121.497 119.914 0.153 0.000 2.385 150 V HA 0.580 4.692 4.120 -0.013 0.000 0.269 150 V C 0.167 176.172 176.094 -0.149 0.000 1.043 150 V CA -0.571 61.544 62.300 -0.309 0.000 0.906 150 V CB 0.280 31.846 31.823 -0.429 0.000 0.995 150 V HN 0.707 nan 8.190 nan 0.000 0.467 151 R N 3.221 123.644 120.500 -0.129 0.000 2.569 151 R HA 0.395 4.727 4.340 -0.013 0.000 0.293 151 R C 0.936 177.250 176.300 0.023 0.000 1.186 151 R CA -0.368 55.722 56.100 -0.017 0.000 0.956 151 R CB 1.808 32.127 30.300 0.033 0.000 1.196 151 R HN 0.810 nan 8.270 nan 0.000 0.444 152 G N 2.338 111.187 108.800 0.081 0.000 2.712 152 G HA2 -0.086 3.867 3.960 -0.013 0.000 0.212 152 G HA3 -0.086 3.867 3.960 -0.013 0.000 0.212 152 G C 0.242 175.138 174.900 -0.007 0.000 1.142 152 G CA 0.486 45.660 45.100 0.122 0.000 0.789 152 G HN 0.484 nan 8.290 nan 0.000 0.535 153 K N -2.222 118.187 120.400 0.014 0.000 2.578 153 K HA 0.490 4.802 4.320 -0.013 0.000 0.287 153 K C -0.552 176.067 176.600 0.032 0.000 1.010 153 K CA -0.451 55.839 56.287 0.006 0.000 0.889 153 K CB 0.633 33.135 32.500 0.002 0.000 1.514 153 K HN -0.019 nan 8.250 nan 0.000 0.424 154 S N -0.317 115.409 115.700 0.043 0.000 3.527 154 S HA -0.131 4.331 4.470 -0.013 0.000 0.409 154 S C 0.589 175.264 174.600 0.125 0.000 0.900 154 S CA 0.639 58.886 58.200 0.077 0.000 1.320 154 S CB -1.918 61.317 63.200 0.057 0.000 0.915 154 S HN 0.916 nan 8.310 nan 0.000 0.575 155 V N -1.738 118.263 119.914 0.145 0.000 3.506 155 V HA 0.222 4.335 4.120 -0.013 0.000 0.263 155 V C 0.928 177.178 176.094 0.259 0.000 1.203 155 V CA 0.861 63.258 62.300 0.163 0.000 1.133 155 V CB -0.495 31.393 31.823 0.108 0.000 0.802 155 V HN 0.735 nan 8.190 nan 0.000 0.459 156 H N 1.543 120.733 119.070 0.199 0.000 3.193 156 H HA 0.366 4.915 4.556 -0.013 0.000 0.306 156 H C 1.229 176.760 175.328 0.339 0.000 0.960 156 H CA 1.930 58.116 56.048 0.230 0.000 1.375 156 H CB 0.419 30.313 29.762 0.220 0.000 1.321 156 H HN 0.548 nan 8.280 nan 0.000 0.578 157 G N 3.420 112.178 108.800 -0.070 0.000 3.259 157 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.217 157 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.217 157 G C 1.296 176.186 174.900 -0.016 0.000 0.993 157 G CA 0.257 45.388 45.100 0.052 0.000 0.836 157 G HN 0.851 nan 8.290 nan 0.000 0.514 158 H N 1.779 120.827 119.070 -0.036 0.000 2.422 158 H HA 0.003 4.551 4.556 -0.013 0.000 0.298 158 H C 2.020 177.305 175.328 -0.072 0.000 1.098 158 H CA 2.096 58.123 56.048 -0.035 0.000 1.315 158 H CB -0.331 29.404 29.762 -0.046 0.000 1.382 158 H HN 0.611 nan 8.280 nan 0.000 0.523 159 S N -0.027 115.194 115.700 -0.799 0.000 2.539 159 S HA 0.262 4.724 4.470 -0.013 0.000 0.221 159 S C 0.468 174.911 174.600 -0.262 0.000 0.987 159 S CA -0.678 57.156 58.200 -0.611 0.000 0.929 159 S CB 0.034 62.728 63.200 -0.843 0.000 0.832 159 S HN 0.032 nan 8.310 nan 0.000 0.492 160 L N 2.472 123.572 121.223 -0.206 0.000 2.399 160 L HA 0.452 4.785 4.340 -0.013 0.000 0.266 160 L C 0.739 177.639 176.870 0.049 0.000 1.114 160 L CA -0.335 54.430 54.840 -0.125 0.000 0.804 160 L CB 0.535 42.456 42.059 -0.231 0.000 1.146 160 L HN 0.123 nan 8.230 nan 0.000 0.451 161 R N 1.483 121.966 120.500 -0.028 0.000 2.679 161 R HA 0.245 4.577 4.340 -0.013 0.000 0.268 161 R C -0.615 175.617 176.300 -0.114 0.000 1.044 161 R CA -0.309 55.704 56.100 -0.144 0.000 1.105 161 R CB 0.122 30.344 30.300 -0.130 0.000 0.989 161 R HN 0.432 nan 8.270 nan 0.000 0.447 162 L N 2.040 123.131 121.223 -0.220 0.000 2.453 162 L HA 0.076 4.409 4.340 -0.013 0.000 0.261 162 L C 0.692 177.518 176.870 -0.074 0.000 1.179 162 L CA -0.499 54.273 54.840 -0.112 0.000 0.813 162 L CB 0.364 42.329 42.059 -0.156 0.000 1.110 162 L HN 0.725 nan 8.230 nan 0.000 0.466 163 D N 0.093 120.474 120.400 -0.031 0.000 2.414 163 D HA -0.022 4.610 4.640 -0.013 0.000 0.251 163 D C 0.599 176.862 176.300 -0.062 0.000 1.252 163 D CA -0.346 53.641 54.000 -0.023 0.000 0.999 163 D CB 0.517 41.325 40.800 0.013 0.000 1.093 163 D HN 0.336 nan 8.370 nan 0.000 0.515 164 E N -0.698 119.474 120.200 -0.047 0.000 2.409 164 E HA -0.082 4.261 4.350 -0.013 0.000 0.198 164 E C 0.574 177.114 176.600 -0.100 0.000 1.024 164 E CA 0.609 56.974 56.400 -0.058 0.000 0.861 164 E CB -0.147 29.537 29.700 -0.028 0.000 0.788 164 E HN 0.472 nan 8.360 nan 0.000 0.521 165 D N -0.483 119.826 120.400 -0.153 0.000 2.340 165 D HA 0.064 4.697 4.640 -0.013 0.000 0.220 165 D C 1.148 177.211 176.300 -0.394 0.000 1.039 165 D CA 0.730 54.520 54.000 -0.350 0.000 0.866 165 D CB 0.601 41.096 40.800 -0.508 0.000 0.913 165 D HN 0.265 nan 8.370 nan 0.000 0.523 166 G N 0.912 109.581 108.800 -0.218 0.000 2.159 166 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.256 166 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.256 166 G C 0.352 175.175 174.900 -0.127 0.000 0.977 166 G CA -0.088 44.914 45.100 -0.162 0.000 0.652 166 G HN 0.108 nan 8.290 nan 0.000 0.531 167 M N 0.432 119.955 119.600 -0.128 0.000 2.249 167 M HA 0.483 4.956 4.480 -0.013 0.000 0.351 167 M C 0.917 177.221 176.300 0.008 0.000 1.180 167 M CA -0.779 54.489 55.300 -0.052 0.000 1.127 167 M CB 1.097 33.676 32.600 -0.034 0.000 1.546 167 M HN 0.377 nan 8.290 nan 0.000 0.461 168 M N 2.356 121.982 119.600 0.043 0.000 2.252 168 M HA 0.103 4.576 4.480 -0.013 0.000 0.333 168 M C -0.475 175.903 176.300 0.130 0.000 1.111 168 M CA -0.036 55.326 55.300 0.103 0.000 1.140 168 M CB 0.447 33.114 32.600 0.112 0.000 1.538 168 M HN 0.509 nan 8.290 nan 0.000 0.448 169 F N 3.954 123.916 119.950 0.019 0.000 2.602 169 F HA 0.092 4.611 4.527 -0.013 0.000 0.367 169 F C -0.326 175.508 175.800 0.057 0.000 1.126 169 F CA 0.663 58.684 58.000 0.034 0.000 1.321 169 F CB 0.338 39.356 39.000 0.029 0.000 1.094 169 F HN 0.565 nan 8.300 nan 0.000 0.594 170 D N 6.592 126.544 120.400 -0.747 0.000 2.602 170 D HA 0.081 4.713 4.640 -0.013 0.000 0.245 170 D C 0.589 176.364 176.300 -0.875 0.000 1.325 170 D CA -0.477 53.186 54.000 -0.562 0.000 0.952 170 D CB 1.350 42.030 40.800 -0.201 0.000 1.317 170 D HN 0.801 nan 8.370 nan 0.000 0.577 171 M N 3.259 122.431 119.600 -0.714 0.000 2.192 171 M HA -0.137 4.335 4.480 -0.013 0.000 0.259 171 M C 0.568 176.753 176.300 -0.191 0.000 1.071 171 M CA 1.645 56.749 55.300 -0.327 0.000 1.082 171 M CB 0.228 32.862 32.600 0.058 0.000 1.373 171 M HN 0.502 nan 8.290 nan 0.000 0.408 172 L N -1.008 120.130 121.223 -0.141 0.000 2.640 172 L HA 0.179 4.512 4.340 -0.013 0.000 0.230 172 L C 0.322 177.142 176.870 -0.083 0.000 1.123 172 L CA -0.219 54.574 54.840 -0.078 0.000 0.900 172 L CB -0.114 41.922 42.059 -0.038 0.000 1.146 172 L HN 0.244 nan 8.230 nan 0.000 0.484 173 R N 1.036 121.458 120.500 -0.130 0.000 3.188 173 R HA -0.216 4.116 4.340 -0.013 0.000 0.247 173 R C 0.991 177.267 176.300 -0.039 0.000 0.918 173 R CA 0.186 56.232 56.100 -0.089 0.000 0.629 173 R CB -1.240 29.014 30.300 -0.078 0.000 1.087 173 R HN 0.426 nan 8.270 nan 0.000 0.462 174 R N 0.426 120.911 120.500 -0.026 0.000 2.153 174 R HA -0.011 4.321 4.340 -0.013 0.000 0.218 174 R C 0.431 176.746 176.300 0.025 0.000 1.072 174 R CA 1.040 57.139 56.100 -0.002 0.000 0.990 174 R CB 0.229 30.530 30.300 0.002 0.000 0.889 174 R HN 0.387 nan 8.270 nan 0.000 0.452 175 Q N 0.632 120.458 119.800 0.042 0.000 2.327 175 Q HA 0.344 4.676 4.340 -0.013 0.000 0.270 175 Q C -1.208 174.836 176.000 0.074 0.000 1.022 175 Q CA -0.489 55.362 55.803 0.080 0.000 0.773 175 Q CB 2.368 31.183 28.738 0.128 0.000 1.251 175 Q HN 0.005 nan 8.270 nan 0.000 0.457 176 I N 2.906 123.521 120.570 0.074 0.000 2.362 176 I HA 0.197 4.359 4.170 -0.013 0.000 0.289 176 I C -0.539 175.647 176.117 0.115 0.000 0.994 176 I CA -0.828 60.518 61.300 0.078 0.000 1.158 176 I CB 0.637 38.661 38.000 0.040 0.000 1.315 176 I HN 0.634 nan 8.210 nan 0.000 0.451 177 Y N 7.189 127.497 120.300 0.014 0.000 2.335 177 Y HA 0.205 4.748 4.550 -0.012 0.000 0.331 177 Y C 0.474 176.381 175.900 0.012 0.000 1.094 177 Y CA 0.051 58.160 58.100 0.015 0.000 1.253 177 Y CB 0.584 39.051 38.460 0.013 0.000 1.203 177 Y HN 0.555 nan 8.280 nan 0.000 0.508 178 N N 5.672 124.074 118.700 -0.495 0.000 2.457 178 N HA 0.126 4.859 4.740 -0.013 0.000 0.250 178 N C 0.149 175.363 175.510 -0.495 0.000 0.982 178 N CA -0.183 52.666 53.050 -0.336 0.000 0.941 178 N CB 1.010 39.362 38.487 -0.225 0.000 1.120 178 N HN 0.806 nan 8.380 nan 0.000 0.505 179 K N 1.831 122.131 120.400 -0.167 0.000 2.147 179 K HA -0.095 4.217 4.320 -0.013 0.000 0.205 179 K C 0.247 176.812 176.600 -0.058 0.000 1.049 179 K CA 1.129 57.409 56.287 -0.012 0.000 0.936 179 K CB 0.307 32.867 32.500 0.100 0.000 0.722 179 K HN 0.511 nan 8.250 nan 0.000 0.446 180 D N -0.084 120.268 120.400 -0.080 0.000 2.312 180 D HA -0.080 4.552 4.640 -0.013 0.000 0.211 180 D C 1.795 178.045 176.300 -0.084 0.000 0.964 180 D CA 1.403 55.368 54.000 -0.059 0.000 0.877 180 D CB 0.211 40.984 40.800 -0.045 0.000 0.924 180 D HN 0.390 nan 8.370 nan 0.000 0.515 181 T N -4.681 109.780 114.554 -0.154 0.000 2.959 181 T HA 0.334 4.676 4.350 -0.013 0.000 0.254 181 T C 1.686 176.288 174.700 -0.163 0.000 1.003 181 T CA 0.691 62.710 62.100 -0.135 0.000 0.950 181 T CB 0.821 69.615 68.868 -0.123 0.000 1.090 181 T HN 0.100 nan 8.240 nan 0.000 0.503 182 G N 2.072 110.674 108.800 -0.329 0.000 2.155 182 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.257 182 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.257 182 G C 0.064 174.850 174.900 -0.189 0.000 0.983 182 G CA 0.221 45.167 45.100 -0.257 0.000 0.676 182 G HN 0.738 nan 8.290 nan 0.000 0.528 183 R N -0.940 119.397 120.500 -0.271 0.000 2.732 183 R HA 0.665 4.997 4.340 -0.013 0.000 0.278 183 R C -0.431 175.804 176.300 -0.109 0.000 0.976 183 R CA -0.865 55.174 56.100 -0.102 0.000 0.963 183 R CB 2.248 32.512 30.300 -0.061 0.000 1.150 183 R HN 0.062 nan 8.270 nan 0.000 0.478 184 V N 1.859 121.795 119.914 0.037 0.000 2.483 184 V HA 0.265 4.378 4.120 -0.013 0.000 0.295 184 V C -0.109 176.027 176.094 0.069 0.000 1.035 184 V CA -0.545 61.808 62.300 0.088 0.000 0.896 184 V CB 1.645 33.566 31.823 0.164 0.000 0.986 184 V HN 0.697 nan 8.190 nan 0.000 0.447 185 E N 3.325 123.558 120.200 0.055 0.000 2.199 185 E HA 0.443 4.785 4.350 -0.013 0.000 0.269 185 E C -0.814 175.821 176.600 0.058 0.000 0.899 185 E CA -0.866 55.562 56.400 0.047 0.000 0.772 185 E CB 2.553 32.263 29.700 0.016 0.000 1.155 185 E HN 0.633 nan 8.360 nan 0.000 0.408 186 M N 3.759 123.393 119.600 0.057 0.000 2.143 186 M HA 0.046 4.518 4.480 -0.013 0.000 0.348 186 M C 0.283 176.591 176.300 0.014 0.000 1.375 186 M CA -0.031 55.295 55.300 0.044 0.000 1.124 186 M CB 0.570 33.193 32.600 0.039 0.000 1.669 186 M HN 0.469 nan 8.290 nan 0.000 0.469 187 V N 1.156 121.075 119.914 0.008 0.000 3.605 187 V HA 0.445 4.557 4.120 -0.013 0.000 0.284 187 V C 0.237 176.323 176.094 -0.014 0.000 1.386 187 V CA 0.243 62.541 62.300 -0.003 0.000 1.053 187 V CB -0.510 31.313 31.823 -0.001 0.000 0.857 187 V HN 0.775 nan 8.190 nan 0.000 0.436 188 K N 1.775 122.165 120.400 -0.017 0.000 2.444 188 K HA 0.480 4.793 4.320 -0.013 0.000 0.252 188 K C -0.649 175.925 176.600 -0.043 0.000 0.993 188 K CA -0.651 55.619 56.287 -0.028 0.000 0.847 188 K CB 1.745 34.230 32.500 -0.024 0.000 1.340 188 K HN 0.377 nan 8.250 nan 0.000 0.446 189 N N 0.078 118.742 118.700 -0.060 0.000 2.327 189 N HA -0.080 4.652 4.740 -0.013 0.000 0.257 189 N C 0.678 176.136 175.510 -0.086 0.000 1.281 189 N CA -0.050 52.944 53.050 -0.094 0.000 0.942 189 N CB 0.194 38.607 38.487 -0.123 0.000 1.199 189 N HN 0.670 nan 8.380 nan 0.000 0.532 190 Q N -1.576 118.147 119.800 -0.129 0.000 2.291 190 Q HA -0.054 4.278 4.340 -0.013 0.000 0.205 190 Q C 0.982 176.970 176.000 -0.019 0.000 0.970 190 Q CA 0.962 56.707 55.803 -0.097 0.000 0.876 190 Q CB -0.265 28.376 28.738 -0.161 0.000 0.935 190 Q HN 0.598 nan 8.270 nan 0.000 0.455 191 I N 0.405 120.971 120.570 -0.007 0.000 3.793 191 I HA 0.234 4.397 4.170 -0.013 0.000 0.315 191 I C 0.975 177.096 176.117 0.006 0.000 1.275 191 I CA 1.105 62.425 61.300 0.033 0.000 1.214 191 I CB 0.306 38.343 38.000 0.062 0.000 1.018 191 I HN 0.467 nan 8.210 nan 0.000 0.439 192 G N 0.187 108.978 108.800 -0.014 0.000 2.163 192 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.213 192 G HA3 -0.196 3.757 3.960 -0.013 0.000 0.213 192 G C -0.144 174.745 174.900 -0.018 0.000 0.991 192 G CA -0.019 45.072 45.100 -0.015 0.000 0.653 192 G HN 0.344 nan 8.290 nan 0.000 0.518 193 D N 1.441 121.827 120.400 -0.024 0.000 2.256 193 D HA 0.396 5.028 4.640 -0.013 0.000 0.250 193 D C 0.715 176.998 176.300 -0.029 0.000 1.093 193 D CA -0.077 53.909 54.000 -0.024 0.000 0.882 193 D CB 0.847 41.632 40.800 -0.025 0.000 1.185 193 D HN 0.458 nan 8.370 nan 0.000 0.437 194 E N 1.160 121.346 120.200 -0.024 0.000 2.384 194 E HA 0.118 4.460 4.350 -0.013 0.000 0.266 194 E C -0.010 176.573 176.600 -0.028 0.000 1.012 194 E CA -0.059 56.327 56.400 -0.023 0.000 0.901 194 E CB 0.961 30.651 29.700 -0.018 0.000 0.967 194 E HN 0.258 nan 8.360 nan 0.000 0.435 195 L N 3.147 124.353 121.223 -0.029 0.000 2.375 195 L HA 0.024 4.356 4.340 -0.013 0.000 0.271 195 L C 1.552 178.406 176.870 -0.026 0.000 1.107 195 L CA -0.638 54.183 54.840 -0.033 0.000 0.806 195 L CB 0.756 42.795 42.059 -0.033 0.000 1.146 195 L HN 0.660 nan 8.230 nan 0.000 0.447 196 D N 1.032 121.416 120.400 -0.028 0.000 2.123 196 D HA -0.167 4.465 4.640 -0.013 0.000 0.196 196 D C 0.039 176.326 176.300 -0.021 0.000 0.992 196 D CA 1.418 55.404 54.000 -0.023 0.000 0.833 196 D CB 0.093 40.878 40.800 -0.025 0.000 0.954 196 D HN 0.566 nan 8.370 nan 0.000 0.455 197 E N 0.192 120.379 120.200 -0.022 0.000 2.308 197 E HA 0.367 4.710 4.350 -0.013 0.000 0.275 197 E C -2.594 173.995 176.600 -0.018 0.000 0.890 197 E CA -2.124 54.265 56.400 -0.018 0.000 0.754 197 E CB 2.908 32.597 29.700 -0.018 0.000 1.207 197 E HN 0.056 nan 8.360 nan 0.000 0.426 198 P HA 0.064 nan 4.420 nan 0.000 0.272 198 P C -0.522 176.774 177.300 -0.006 0.000 1.230 198 P CA -0.321 62.773 63.100 -0.009 0.000 0.788 198 P CB 0.800 32.497 31.700 -0.005 0.000 0.949 199 V N 2.064 121.977 119.914 -0.001 0.000 2.370 199 V HA 0.138 4.250 4.120 -0.013 0.000 0.283 199 V C 0.456 176.564 176.094 0.024 0.000 1.023 199 V CA -0.412 61.891 62.300 0.004 0.000 0.857 199 V CB 0.796 32.617 31.823 -0.004 0.000 0.985 199 V HN 0.577 nan 8.190 nan 0.000 0.443 200 D N 3.795 124.210 120.400 0.025 0.000 2.417 200 D HA 0.187 4.819 4.640 -0.013 0.000 0.250 200 D C 0.618 176.959 176.300 0.069 0.000 1.166 200 D CA 0.144 54.167 54.000 0.039 0.000 0.881 200 D CB 0.828 41.644 40.800 0.026 0.000 1.164 200 D HN 0.494 nan 8.370 nan 0.000 0.467 201 L N 3.494 124.779 121.223 0.104 0.000 2.769 201 L HA 0.395 4.727 4.340 -0.013 0.000 0.240 201 L C 1.196 178.162 176.870 0.159 0.000 1.163 201 L CA -0.007 54.935 54.840 0.170 0.000 0.962 201 L CB -0.607 41.618 42.059 0.277 0.000 1.258 201 L HN 0.783 nan 8.230 nan 0.000 0.513 202 G N 0.842 109.704 108.800 0.104 0.000 2.728 202 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.294 202 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.294 202 G C -0.554 174.398 174.900 0.087 0.000 1.342 202 G CA -0.757 44.395 45.100 0.087 0.000 0.866 202 G HN 0.230 nan 8.290 nan 0.000 0.534 203 E N 1.192 121.439 120.200 0.078 0.000 2.301 203 E HA 0.411 4.753 4.350 -0.013 0.000 0.275 203 E C -2.097 174.560 176.600 0.094 0.000 1.030 203 E CA -1.390 55.065 56.400 0.092 0.000 0.852 203 E CB 0.839 30.583 29.700 0.073 0.000 1.060 203 E HN 0.303 nan 8.360 nan 0.000 0.401 204 P HA -0.077 nan 4.420 nan 0.000 0.265 204 P C -0.509 176.818 177.300 0.045 0.000 1.187 204 P CA 0.279 63.418 63.100 0.064 0.000 0.766 204 P CB 0.402 32.138 31.700 0.061 0.000 0.820 205 L N 2.785 124.022 121.223 0.024 0.000 2.485 205 L HA 0.036 4.368 4.340 -0.013 0.000 0.275 205 L C 1.161 178.041 176.870 0.017 0.000 1.207 205 L CA -0.158 54.696 54.840 0.023 0.000 0.855 205 L CB -0.193 41.877 42.059 0.020 0.000 1.114 205 L HN 0.500 nan 8.230 nan 0.000 0.485 206 D N 0.884 121.291 120.400 0.013 0.000 2.371 206 D HA -0.047 4.585 4.640 -0.013 0.000 0.242 206 D C 0.802 177.095 176.300 -0.011 0.000 1.218 206 D CA -0.460 53.541 54.000 0.003 0.000 0.945 206 D CB 0.566 41.367 40.800 0.002 0.000 1.137 206 D HN 0.609 nan 8.370 nan 0.000 0.464 207 E N -0.448 119.738 120.200 -0.024 0.000 2.085 207 E HA -0.319 4.023 4.350 -0.013 0.000 0.194 207 E C 1.654 178.206 176.600 -0.080 0.000 0.994 207 E CA 1.455 57.824 56.400 -0.051 0.000 0.801 207 E CB 0.013 29.680 29.700 -0.056 0.000 0.743 207 E HN 0.710 nan 8.360 nan 0.000 0.453 208 E N -0.504 119.660 120.200 -0.060 0.000 2.106 208 E HA -0.152 4.190 4.350 -0.013 0.000 0.192 208 E C 1.781 178.349 176.600 -0.054 0.000 0.984 208 E CA 1.750 58.112 56.400 -0.063 0.000 0.806 208 E CB -0.062 29.613 29.700 -0.041 0.000 0.750 208 E HN 0.140 nan 8.360 nan 0.000 0.458 209 T N 1.297 115.831 114.554 -0.032 0.000 2.857 209 T HA -0.014 4.329 4.350 -0.013 0.000 0.266 209 T C 1.878 176.569 174.700 -0.016 0.000 1.048 209 T CA 0.905 62.993 62.100 -0.019 0.000 1.139 209 T CB -0.121 68.744 68.868 -0.004 0.000 0.874 209 T HN 0.131 nan 8.240 nan 0.000 0.455 210 L N 0.464 121.677 121.223 -0.016 0.000 2.046 210 L HA -0.089 4.243 4.340 -0.013 0.000 0.208 210 L C 2.661 179.517 176.870 -0.023 0.000 1.077 210 L CA 0.880 55.727 54.840 0.011 0.000 0.747 210 L CB -0.525 41.558 42.059 0.040 0.000 0.896 210 L HN 0.243 nan 8.230 nan 0.000 0.432 211 M N -0.628 118.900 119.600 -0.121 0.000 2.159 211 M HA -0.185 4.287 4.480 -0.013 0.000 0.263 211 M C 2.077 178.331 176.300 -0.077 0.000 1.063 211 M CA 1.544 56.742 55.300 -0.170 0.000 1.110 211 M CB -1.067 31.391 32.600 -0.237 0.000 1.374 211 M HN 0.270 nan 8.290 nan 0.000 0.411 212 E N 0.123 120.289 120.200 -0.056 0.000 2.110 212 E HA -0.169 4.174 4.350 -0.013 0.000 0.193 212 E C 1.722 178.300 176.600 -0.037 0.000 0.988 212 E CA 1.036 57.412 56.400 -0.041 0.000 0.804 212 E CB 0.012 29.692 29.700 -0.033 0.000 0.745 212 E HN 0.506 nan 8.360 nan 0.000 0.458 213 K N 0.036 120.424 120.400 -0.019 0.000 2.353 213 K HA 0.082 4.395 4.320 -0.013 0.000 0.195 213 K C 0.683 177.301 176.600 0.030 0.000 1.031 213 K CA -0.012 56.265 56.287 -0.017 0.000 1.079 213 K CB 0.793 33.298 32.500 0.009 0.000 0.857 213 K HN -0.074 nan 8.250 nan 0.000 0.535 214 T N 0.783 115.366 114.554 0.049 0.000 2.898 214 T HA 0.031 4.373 4.350 -0.013 0.000 0.301 214 T C 1.108 175.820 174.700 0.019 0.000 1.049 214 T CA 0.098 62.253 62.100 0.091 0.000 1.095 214 T CB 0.975 69.966 68.868 0.204 0.000 0.976 214 T HN 0.290 nan 8.240 nan 0.000 0.539 215 T N 2.385 116.934 114.554 -0.008 0.000 3.085 215 T HA 0.345 4.687 4.350 -0.013 0.000 0.264 215 T C 0.639 175.221 174.700 -0.197 0.000 1.019 215 T CA -0.372 61.657 62.100 -0.118 0.000 0.910 215 T CB -0.219 68.601 68.868 -0.080 0.000 1.059 215 T HN 0.549 nan 8.240 nan 0.000 0.542 216 I N 1.940 122.436 120.570 -0.123 0.000 2.396 216 I HA 0.430 4.592 4.170 -0.013 0.000 0.292 216 I C -0.940 175.133 176.117 -0.074 0.000 0.999 216 I CA -1.456 59.772 61.300 -0.121 0.000 1.310 216 I CB 1.001 38.918 38.000 -0.138 0.000 1.404 216 I HN 0.128 nan 8.210 nan 0.000 0.496 217 Y N 7.127 127.427 120.300 -0.000 0.000 2.316 217 Y HA 0.514 5.059 4.550 -0.009 0.000 0.331 217 Y C 0.172 176.090 175.900 0.030 0.000 1.083 217 Y CA -0.186 57.953 58.100 0.065 0.000 1.206 217 Y CB 0.806 39.334 38.460 0.112 0.000 1.195 217 Y HN 0.449 nan 8.280 nan 0.000 0.497 218 R N 0.653 121.302 120.500 0.249 0.000 2.739 218 R HA 0.313 4.645 4.340 -0.013 0.000 0.271 218 R C 0.145 176.556 176.300 0.185 0.000 1.010 218 R CA -0.866 55.319 56.100 0.142 0.000 0.897 218 R CB 1.756 32.069 30.300 0.022 0.000 1.236 218 R HN 0.525 nan 8.270 nan 0.000 0.466 219 V N 1.267 121.259 119.914 0.130 0.000 2.594 219 V HA -0.184 3.928 4.120 -0.013 0.000 0.253 219 V C 0.926 177.107 176.094 0.144 0.000 1.069 219 V CA 2.637 65.007 62.300 0.118 0.000 1.082 219 V CB -0.310 31.561 31.823 0.080 0.000 0.680 219 V HN 0.864 nan 8.190 nan 0.000 0.469 220 D N -1.455 119.066 120.400 0.202 0.000 2.328 220 D HA 0.226 4.859 4.640 -0.013 0.000 0.221 220 D C 0.904 177.361 176.300 0.261 0.000 1.072 220 D CA 0.879 55.015 54.000 0.227 0.000 0.850 220 D CB 0.382 41.329 40.800 0.246 0.000 0.922 220 D HN 0.458 nan 8.370 nan 0.000 0.516 221 G N -0.234 108.748 108.800 0.304 0.000 3.259 221 G HA2 0.304 4.256 3.960 -0.013 0.000 0.193 221 G HA3 0.304 4.256 3.960 -0.013 0.000 0.193 221 G C -0.838 174.173 174.900 0.185 0.000 1.457 221 G CA -0.625 44.619 45.100 0.242 0.000 0.771 221 G HN 0.092 nan 8.290 nan 0.000 0.765 222 E N 0.650 120.986 120.200 0.227 0.000 2.156 222 E HA 0.565 4.907 4.350 -0.013 0.000 0.279 222 E C -0.338 176.465 176.600 0.338 0.000 0.965 222 E CA -0.558 55.987 56.400 0.241 0.000 0.789 222 E CB 1.931 31.781 29.700 0.250 0.000 1.098 222 E HN 0.530 nan 8.360 nan 0.000 0.397 223 A N 2.622 125.580 122.820 0.230 0.000 2.354 223 A HA 0.055 4.367 4.320 -0.013 0.000 0.269 223 A C 0.214 177.847 177.584 0.082 0.000 1.109 223 A CA -0.277 51.867 52.037 0.179 0.000 0.800 223 A CB 0.203 19.258 19.000 0.091 0.000 1.045 223 A HN 0.859 nan 8.150 nan 0.000 0.489 224 Y N 2.676 122.820 120.300 -0.259 0.000 2.224 224 Y HA -0.232 4.315 4.550 -0.005 0.000 0.289 224 Y C 2.420 178.106 175.900 -0.356 0.000 1.146 224 Y CA 2.410 60.058 58.100 -0.754 0.000 1.182 224 Y CB -0.127 37.917 38.460 -0.693 0.000 0.983 224 Y HN 0.819 nan 8.280 nan 0.000 0.524 225 R N -0.613 119.738 120.500 -0.248 0.000 2.193 225 R HA -0.117 4.215 4.340 -0.013 0.000 0.229 225 R C 0.918 177.092 176.300 -0.211 0.000 1.110 225 R CA 1.729 57.667 56.100 -0.270 0.000 0.988 225 R CB -0.533 29.689 30.300 -0.129 0.000 0.871 225 R HN 0.238 nan 8.270 nan 0.000 0.458 226 D N 0.727 121.047 120.400 -0.134 0.000 2.348 226 D HA -0.044 4.588 4.640 -0.013 0.000 0.211 226 D C -0.196 176.062 176.300 -0.069 0.000 0.998 226 D CA 0.640 54.598 54.000 -0.070 0.000 0.873 226 D CB -0.054 40.743 40.800 -0.005 0.000 0.925 226 D HN 0.171 nan 8.370 nan 0.000 0.524 227 D N 1.098 121.426 120.400 -0.120 0.000 2.631 227 D HA -0.008 4.625 4.640 -0.013 0.000 0.227 227 D C 1.762 177.978 176.300 -0.141 0.000 1.146 227 D CA -0.233 53.738 54.000 -0.048 0.000 1.009 227 D CB 0.406 41.258 40.800 0.086 0.000 1.057 227 D HN -0.104 nan 8.370 nan 0.000 0.509 228 V N 0.590 120.435 119.914 -0.115 0.000 2.490 228 V HA -0.190 3.923 4.120 -0.013 0.000 0.250 228 V C 1.680 177.706 176.094 -0.113 0.000 1.061 228 V CA 1.286 63.503 62.300 -0.138 0.000 1.064 228 V CB -0.515 31.253 31.823 -0.091 0.000 0.670 228 V HN 0.273 nan 8.190 nan 0.000 0.461 229 E N 1.289 121.449 120.200 -0.067 0.000 2.106 229 E HA -0.054 4.289 4.350 -0.013 0.000 0.192 229 E C 2.420 178.978 176.600 -0.070 0.000 0.984 229 E CA 1.244 57.611 56.400 -0.055 0.000 0.806 229 E CB -0.352 29.332 29.700 -0.027 0.000 0.750 229 E HN 0.733 nan 8.360 nan 0.000 0.458 230 A N 1.143 123.933 122.820 -0.051 0.000 1.873 230 A HA -0.135 4.178 4.320 -0.013 0.000 0.215 230 A C 2.535 180.086 177.584 -0.055 0.000 1.186 230 A CA 1.099 53.125 52.037 -0.018 0.000 0.616 230 A CB -0.735 18.387 19.000 0.202 0.000 0.823 230 A HN 0.104 nan 8.150 nan 0.000 0.442 231 V N 0.287 120.050 119.914 -0.252 0.000 2.332 231 V HA -0.324 3.788 4.120 -0.013 0.000 0.248 231 V C 2.560 178.574 176.094 -0.132 0.000 1.055 231 V CA 2.487 64.597 62.300 -0.317 0.000 1.038 231 V CB -0.803 30.738 31.823 -0.469 0.000 0.651 231 V HN 0.807 nan 8.190 nan 0.000 0.450 232 E N -0.038 120.095 120.200 -0.112 0.000 2.058 232 E HA -0.239 4.104 4.350 -0.013 0.000 0.194 232 E C 2.240 178.813 176.600 -0.045 0.000 0.997 232 E CA 1.747 58.105 56.400 -0.069 0.000 0.801 232 E CB -0.073 29.590 29.700 -0.061 0.000 0.746 232 E HN 0.455 nan 8.360 nan 0.000 0.450 233 I N 0.721 121.259 120.570 -0.053 0.000 2.226 233 I HA -0.246 3.916 4.170 -0.013 0.000 0.245 233 I C 2.526 178.637 176.117 -0.012 0.000 1.100 233 I CA 1.163 62.435 61.300 -0.046 0.000 1.374 233 I CB -0.967 36.977 38.000 -0.094 0.000 1.057 233 I HN 0.366 nan 8.210 nan 0.000 0.413 234 M N 0.838 120.446 119.600 0.013 0.000 2.117 234 M HA -0.208 4.264 4.480 -0.013 0.000 0.262 234 M C 2.249 178.584 176.300 0.058 0.000 1.065 234 M CA 1.809 57.144 55.300 0.059 0.000 1.114 234 M CB -0.515 32.164 32.600 0.132 0.000 1.361 234 M HN 0.186 nan 8.290 nan 0.000 0.408 235 Q N -1.004 118.815 119.800 0.031 0.000 2.119 235 Q HA -0.190 4.142 4.340 -0.013 0.000 0.201 235 Q C 2.239 178.284 176.000 0.075 0.000 0.972 235 Q CA 1.528 57.359 55.803 0.048 0.000 0.847 235 Q CB -0.326 28.412 28.738 0.001 0.000 0.903 235 Q HN 0.575 nan 8.270 nan 0.000 0.433 236 R N 0.746 121.267 120.500 0.035 0.000 2.073 236 R HA -0.151 4.182 4.340 -0.013 0.000 0.234 236 R C 2.083 178.404 176.300 0.036 0.000 1.134 236 R CA 1.205 57.322 56.100 0.027 0.000 0.952 236 R CB -0.090 30.212 30.300 0.002 0.000 0.850 236 R HN 0.168 nan 8.270 nan 0.000 0.433 237 I N 0.773 121.367 120.570 0.040 0.000 2.208 237 I HA -0.258 3.905 4.170 -0.013 0.000 0.245 237 I C 2.303 178.451 176.117 0.052 0.000 1.097 237 I CA 1.681 63.003 61.300 0.036 0.000 1.363 237 I CB -1.479 36.542 38.000 0.035 0.000 1.051 237 I HN 0.387 nan 8.210 nan 0.000 0.413 238 H N 1.031 120.101 119.070 0.001 0.000 2.319 238 H HA -0.153 4.395 4.556 -0.013 0.000 0.297 238 H C 2.200 177.530 175.328 0.003 0.000 1.097 238 H CA 2.363 58.413 56.048 0.002 0.000 1.285 238 H CB -0.096 29.667 29.762 0.002 0.000 1.368 238 H HN 0.044 nan 8.280 nan 0.000 0.495 239 V N 0.355 120.264 119.914 -0.009 0.000 2.379 239 V HA -0.200 3.913 4.120 -0.013 0.000 0.245 239 V C 2.664 178.718 176.094 -0.066 0.000 1.044 239 V CA 1.701 63.969 62.300 -0.053 0.000 1.036 239 V CB -0.515 31.324 31.823 0.027 0.000 0.664 239 V HN 0.405 nan 8.190 nan 0.000 0.453 240 L N -0.636 120.567 121.223 -0.033 0.000 2.083 240 L HA -0.159 4.174 4.340 -0.013 0.000 0.209 240 L C 2.746 179.593 176.870 -0.038 0.000 1.083 240 L CA 1.559 56.384 54.840 -0.025 0.000 0.752 240 L CB -0.593 41.460 42.059 -0.011 0.000 0.899 240 L HN 0.235 nan 8.230 nan 0.000 0.433 241 R N -0.522 119.941 120.500 -0.062 0.000 2.075 241 R HA -0.091 4.241 4.340 -0.013 0.000 0.232 241 R C 2.563 178.813 176.300 -0.083 0.000 1.126 241 R CA 1.436 57.499 56.100 -0.062 0.000 0.963 241 R CB -0.282 29.975 30.300 -0.072 0.000 0.858 241 R HN 0.258 nan 8.270 nan 0.000 0.435 242 S N 1.156 116.761 115.700 -0.159 0.000 2.353 242 S HA -0.224 4.239 4.470 -0.013 0.000 0.222 242 S C 1.904 176.494 174.600 -0.017 0.000 1.035 242 S CA 1.382 59.498 58.200 -0.141 0.000 1.025 242 S CB -0.206 62.851 63.200 -0.240 0.000 0.902 242 S HN 0.388 nan 8.310 nan 0.000 0.440 243 Q N 0.148 119.948 119.800 -0.000 0.000 2.079 243 Q HA -0.019 4.314 4.340 -0.013 0.000 0.200 243 Q C 2.541 178.590 176.000 0.082 0.000 0.974 243 Q CA 1.173 57.024 55.803 0.080 0.000 0.840 243 Q CB -0.471 28.295 28.738 0.047 0.000 0.898 243 Q HN 0.635 nan 8.270 nan 0.000 0.430 244 G N 0.251 109.068 108.800 0.028 0.000 2.422 244 G HA2 -0.188 3.764 3.960 -0.013 0.000 0.218 244 G HA3 -0.188 3.764 3.960 -0.013 0.000 0.218 244 G C 1.304 176.216 174.900 0.019 0.000 1.140 244 G CA 0.735 45.842 45.100 0.012 0.000 0.775 244 G HN 0.467 nan 8.290 nan 0.000 0.545 245 G N -0.032 108.790 108.800 0.037 0.000 2.484 245 G HA2 -0.055 3.897 3.960 -0.013 0.000 0.218 245 G HA3 -0.055 3.897 3.960 -0.013 0.000 0.218 245 G C 1.459 176.423 174.900 0.106 0.000 1.130 245 G CA 0.763 45.892 45.100 0.049 0.000 0.784 245 G HN 0.359 nan 8.290 nan 0.000 0.543 246 F N 2.382 122.315 119.950 -0.028 0.000 2.147 246 F HA 0.187 4.707 4.527 -0.012 0.000 0.291 246 F C 0.884 176.674 175.800 -0.017 0.000 1.093 246 F CA 0.911 58.898 58.000 -0.022 0.000 1.263 246 F CB 0.032 39.018 39.000 -0.024 0.000 1.036 246 F HN 0.331 nan 8.300 nan 0.000 0.481 247 N N 0.000 118.520 118.700 -0.301 0.000 1.763 247 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 247 N CA 0.000 52.792 53.050 -0.430 0.000 0.885 247 N CB 0.000 38.009 38.487 -0.797 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667