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 1ahw_1_B DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGAE LVRPGALVKL ScKASGFNIK DYYMHWVKQR PEQGLEWIGL DATA SEQUENCE IDPENGNTIY DPKFQGKASI TADTSSNTAY LQLSSLTSED TAVYYcARDN DATA SEQUENCE SYYFDYWGQG TTLTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 I N 2.840 123.370 120.570 -0.067 0.000 2.612 2 I HA 0.227 4.394 4.170 -0.005 0.000 0.295 2 I C -0.105 175.907 176.117 -0.175 0.000 1.011 2 I CA 0.250 61.438 61.300 -0.187 0.000 1.326 2 I CB 1.239 38.863 38.000 -0.626 0.000 1.427 2 I HN 0.254 nan 8.210 nan 0.000 0.537 3 Q N 5.113 124.852 119.800 -0.102 0.000 2.686 3 Q HA 0.451 4.788 4.340 -0.005 0.000 0.266 3 Q C -2.334 173.673 176.000 0.011 0.000 0.965 3 Q CA -0.926 54.860 55.803 -0.028 0.000 0.894 3 Q CB 1.218 29.956 28.738 0.000 0.000 1.583 3 Q HN 0.412 nan 8.270 nan 0.000 0.405 4 L N 2.645 123.892 121.223 0.040 0.000 2.325 4 L HA 0.433 4.770 4.340 -0.005 0.000 0.281 4 L C -0.607 176.264 176.870 0.001 0.000 1.004 4 L CA -0.278 54.572 54.840 0.017 0.000 0.823 4 L CB 1.960 44.036 42.059 0.028 0.000 1.236 4 L HN 0.561 nan 8.230 nan 0.000 0.415 5 Q N 3.697 123.479 119.800 -0.029 0.000 2.282 5 Q HA 0.578 4.915 4.340 -0.005 0.000 0.260 5 Q C -1.258 174.731 176.000 -0.019 0.000 0.964 5 Q CA -0.766 55.025 55.803 -0.020 0.000 0.880 5 Q CB 2.361 31.082 28.738 -0.028 0.000 1.286 5 Q HN 0.546 nan 8.270 nan 0.000 0.445 6 Q N 0.415 120.214 119.800 -0.001 0.000 2.394 6 Q HA 0.311 4.648 4.340 -0.005 0.000 0.273 6 Q C 0.271 176.272 176.000 0.001 0.000 1.089 6 Q CA -0.629 55.182 55.803 0.014 0.000 0.812 6 Q CB 2.082 30.842 28.738 0.037 0.000 1.353 6 Q HN 0.706 nan 8.270 nan 0.000 0.438 7 S N 0.851 116.552 115.700 0.002 0.000 2.504 7 S HA -0.247 4.220 4.470 -0.005 0.000 0.257 7 S C 1.463 176.043 174.600 -0.034 0.000 0.986 7 S CA 1.057 59.246 58.200 -0.018 0.000 0.965 7 S CB -0.588 62.599 63.200 -0.022 0.000 0.744 7 S HN 1.054 nan 8.310 nan 0.000 0.523 8 G N 1.464 110.246 108.800 -0.029 0.000 3.718 8 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.224 8 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.224 8 G C 0.181 175.044 174.900 -0.061 0.000 1.328 8 G CA 0.546 45.620 45.100 -0.044 0.000 0.974 8 G HN 1.386 nan 8.290 nan 0.000 0.579 9 A N -0.913 121.861 122.820 -0.077 0.000 2.569 9 A HA 0.873 5.190 4.320 -0.005 0.000 0.290 9 A C -0.699 176.828 177.584 -0.095 0.000 1.136 9 A CA 0.786 52.764 52.037 -0.098 0.000 0.710 9 A CB 1.987 20.900 19.000 -0.146 0.000 1.303 9 A HN 1.371 nan 8.150 nan 0.000 0.413 10 E N -0.361 119.777 120.200 -0.103 0.000 2.883 10 E HA 0.393 4.740 4.350 -0.005 0.000 0.355 10 E C -2.294 174.247 176.600 -0.099 0.000 0.939 10 E CA -0.217 56.126 56.400 -0.095 0.000 0.783 10 E CB 0.983 30.626 29.700 -0.096 0.000 1.361 10 E HN 0.867 nan 8.360 nan 0.000 0.413 11 L N 4.748 125.914 121.223 -0.095 0.000 2.309 11 L HA 0.842 5.179 4.340 -0.005 0.000 0.282 11 L C -1.381 175.461 176.870 -0.047 0.000 1.036 11 L CA -0.577 54.210 54.840 -0.088 0.000 0.806 11 L CB 1.518 43.518 42.059 -0.098 0.000 1.220 11 L HN 0.366 nan 8.230 nan 0.000 0.429 12 V N 4.219 124.116 119.914 -0.028 0.000 2.841 12 V HA 0.628 4.745 4.120 -0.005 0.000 0.310 12 V C -0.426 175.674 176.094 0.009 0.000 1.090 12 V CA -1.033 61.257 62.300 -0.017 0.000 0.930 12 V CB 1.790 33.591 31.823 -0.037 0.000 1.014 12 V HN 0.626 nan 8.190 nan 0.000 0.425 13 R N 3.618 124.125 120.500 0.011 0.000 2.438 13 R HA 0.353 4.690 4.340 -0.005 0.000 0.287 13 R C -2.518 173.792 176.300 0.017 0.000 1.077 13 R CA -2.407 53.707 56.100 0.023 0.000 1.034 13 R CB 0.232 30.544 30.300 0.020 0.000 0.993 13 R HN 0.469 nan 8.270 nan 0.000 0.459 14 P HA -0.083 nan 4.420 nan 0.000 0.264 14 P C 0.697 178.005 177.300 0.014 0.000 1.183 14 P CA 0.879 63.992 63.100 0.022 0.000 0.763 14 P CB 0.596 32.313 31.700 0.028 0.000 0.807 15 G N 1.621 110.427 108.800 0.010 0.000 2.420 15 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.221 15 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.221 15 G C 0.506 175.405 174.900 -0.002 0.000 1.117 15 G CA 0.268 45.371 45.100 0.005 0.000 0.657 15 G HN 0.872 nan 8.290 nan 0.000 0.512 16 A N 0.264 123.081 122.820 -0.005 0.000 2.387 16 A HA 0.704 5.021 4.320 -0.005 0.000 0.251 16 A C 0.350 177.919 177.584 -0.024 0.000 1.113 16 A CA 1.157 53.185 52.037 -0.014 0.000 0.794 16 A CB 0.108 19.099 19.000 -0.015 0.000 1.069 16 A HN 2.033 nan 8.150 nan 0.000 0.506 17 L N -1.483 119.719 121.223 -0.035 0.000 2.354 17 L HA 0.904 5.242 4.340 -0.005 0.000 0.264 17 L C -0.424 176.405 176.870 -0.068 0.000 1.008 17 L CA -1.006 53.804 54.840 -0.050 0.000 0.819 17 L CB 1.236 43.267 42.059 -0.047 0.000 1.339 17 L HN 0.955 nan 8.230 nan 0.000 0.420 18 V N 1.291 121.146 119.914 -0.097 0.000 3.007 18 V HA 0.653 4.770 4.120 -0.005 0.000 0.311 18 V C -1.245 174.763 176.094 -0.144 0.000 1.120 18 V CA -0.670 61.561 62.300 -0.115 0.000 0.980 18 V CB 2.195 33.939 31.823 -0.132 0.000 1.033 18 V HN 1.028 nan 8.190 nan 0.000 0.429 19 K N 5.459 125.789 120.400 -0.117 0.000 2.530 19 K HA 0.547 4.865 4.320 -0.005 0.000 0.230 19 K C -0.828 175.730 176.600 -0.071 0.000 1.002 19 K CA -0.586 55.642 56.287 -0.098 0.000 1.014 19 K CB 0.770 33.244 32.500 -0.043 0.000 1.286 19 K HN 0.778 nan 8.250 nan 0.000 0.480 20 L N 1.839 122.950 121.223 -0.187 0.000 2.476 20 L HA 0.237 4.574 4.340 -0.005 0.000 0.264 20 L C 0.584 177.443 176.870 -0.018 0.000 1.224 20 L CA -0.073 54.691 54.840 -0.127 0.000 0.821 20 L CB 0.925 42.849 42.059 -0.226 0.000 1.101 20 L HN 0.687 nan 8.230 nan 0.000 0.488 21 S N -0.485 115.251 115.700 0.060 0.000 2.651 21 S HA 0.635 5.103 4.470 -0.005 0.000 0.279 21 S C -1.037 173.603 174.600 0.066 0.000 1.148 21 S CA -0.906 57.254 58.200 -0.066 0.000 0.837 21 S CB 1.960 65.040 63.200 -0.200 0.000 1.138 21 S HN 0.826 nan 8.310 nan 0.000 0.478 22 c N 2.038 120.600 118.600 -0.063 0.000 2.892 22 c HA 0.638 5.205 4.570 -0.005 0.000 0.360 22 c C -0.761 173.246 174.090 -0.139 0.000 1.054 22 c CA -0.486 55.804 56.329 -0.064 0.000 1.326 22 c CB -0.233 42.203 42.510 -0.122 0.000 1.806 22 c HN 1.114 nan 8.230 nan 0.000 0.490 23 K N 4.462 124.790 120.400 -0.121 0.000 2.258 23 K HA 0.674 4.991 4.320 -0.005 0.000 0.284 23 K C 0.245 176.755 176.600 -0.149 0.000 1.051 23 K CA 0.022 56.227 56.287 -0.137 0.000 0.923 23 K CB 1.156 33.592 32.500 -0.107 0.000 1.046 23 K HN 0.914 nan 8.250 nan 0.000 0.474 24 A N 3.143 125.824 122.820 -0.232 0.000 2.331 24 A HA 0.416 4.733 4.320 -0.005 0.000 0.283 24 A C -0.852 176.473 177.584 -0.432 0.000 1.142 24 A CA -0.434 51.360 52.037 -0.405 0.000 0.812 24 A CB 0.755 19.307 19.000 -0.747 0.000 1.074 24 A HN 0.666 nan 8.150 nan 0.000 0.497 25 S N 0.466 115.945 115.700 -0.368 0.000 2.614 25 S HA 0.635 5.102 4.470 -0.005 0.000 0.288 25 S C 0.537 175.035 174.600 -0.171 0.000 1.137 25 S CA 0.112 58.165 58.200 -0.245 0.000 0.992 25 S CB 1.521 64.644 63.200 -0.127 0.000 1.026 25 S HN 2.278 nan 8.310 nan 0.000 0.486 26 G N 1.917 110.625 108.800 -0.152 0.000 2.132 26 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.234 26 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.234 26 G C -0.265 174.679 174.900 0.073 0.000 0.989 26 G CA 0.492 45.569 45.100 -0.038 0.000 0.676 26 G HN 1.395 nan 8.290 nan 0.000 0.522 27 F N -1.992 117.901 119.950 -0.095 0.000 2.770 27 F HA 0.728 5.252 4.527 -0.006 0.000 0.313 27 F C -1.288 174.502 175.800 -0.018 0.000 1.154 27 F CA -1.767 56.206 58.000 -0.045 0.000 0.923 27 F CB 0.767 39.699 39.000 -0.113 0.000 1.301 27 F HN 0.052 nan 8.300 nan 0.000 0.449 28 N N 2.257 121.049 118.700 0.154 0.000 2.408 28 N HA 0.379 5.116 4.740 -0.005 0.000 0.280 28 N C 0.718 176.350 175.510 0.204 0.000 1.002 28 N CA -0.807 52.252 53.050 0.016 0.000 0.907 28 N CB 1.405 39.921 38.487 0.049 0.000 1.161 28 N HN 0.867 nan 8.380 nan 0.000 0.488 29 I N 1.372 121.965 120.570 0.038 0.000 2.916 29 I HA -0.079 4.088 4.170 -0.005 0.000 0.267 29 I C 1.453 177.660 176.117 0.150 0.000 1.263 29 I CA 0.902 62.329 61.300 0.212 0.000 1.471 29 I CB -0.124 37.939 38.000 0.106 0.000 1.089 29 I HN 0.465 nan 8.210 nan 0.000 0.468 30 K N 0.259 120.705 120.400 0.076 0.000 2.525 30 K HA 0.019 4.336 4.320 -0.005 0.000 0.192 30 K C 0.593 177.174 176.600 -0.030 0.000 1.029 30 K CA 0.709 57.011 56.287 0.025 0.000 1.029 30 K CB -0.063 32.443 32.500 0.009 0.000 0.814 30 K HN 0.271 nan 8.250 nan 0.000 0.503 31 D N -0.473 119.919 120.400 -0.013 0.000 2.369 31 D HA 0.121 4.758 4.640 -0.005 0.000 0.211 31 D C -0.606 175.391 176.300 -0.505 0.000 1.077 31 D CA 0.278 54.145 54.000 -0.222 0.000 0.842 31 D CB 0.312 40.987 40.800 -0.209 0.000 0.947 31 D HN 0.138 nan 8.370 nan 0.000 0.509 32 Y N -1.114 119.070 120.300 -0.192 0.000 2.818 32 Y HA 0.350 4.897 4.550 -0.004 0.000 0.322 32 Y C -1.013 174.691 175.900 -0.327 0.000 1.323 32 Y CA -1.228 56.687 58.100 -0.309 0.000 1.090 32 Y CB 1.017 39.380 38.460 -0.162 0.000 1.328 32 Y HN -0.298 nan 8.280 nan 0.000 0.482 33 Y N 1.362 121.783 120.300 0.202 0.000 2.328 33 Y HA 0.448 4.995 4.550 -0.005 0.000 0.333 33 Y C -0.466 175.451 175.900 0.028 0.000 0.958 33 Y CA -1.333 56.814 58.100 0.078 0.000 1.167 33 Y CB 0.881 39.380 38.460 0.065 0.000 1.151 33 Y HN 0.177 nan 8.280 nan 0.000 0.470 34 M N 4.241 123.895 119.600 0.089 0.000 2.211 34 M HA 0.229 4.706 4.480 -0.005 0.000 0.356 34 M C -0.041 176.149 176.300 -0.184 0.000 1.216 34 M CA 0.114 55.388 55.300 -0.043 0.000 1.134 34 M CB 0.021 32.617 32.600 -0.008 0.000 1.564 34 M HN 0.707 nan 8.290 nan 0.000 0.463 35 H N 0.646 119.483 119.070 -0.388 0.000 2.737 35 H HA 0.477 5.030 4.556 -0.005 0.000 0.358 35 H C -1.350 173.669 175.328 -0.515 0.000 1.187 35 H CA -0.424 55.408 56.048 -0.359 0.000 1.221 35 H CB 1.835 31.271 29.762 -0.544 0.000 1.799 35 H HN 0.660 nan 8.280 nan 0.000 0.568 36 W N 0.693 121.915 121.300 -0.129 0.000 2.900 36 W HA 0.431 5.088 4.660 -0.006 0.000 0.336 36 W C -1.255 175.198 176.519 -0.111 0.000 1.064 36 W CA -0.434 56.841 57.345 -0.117 0.000 1.237 36 W CB 1.737 31.085 29.460 -0.185 0.000 1.391 36 W HN 0.142 nan 8.180 nan 0.000 0.468 37 V N 3.672 123.724 119.914 0.229 0.000 2.483 37 V HA 0.413 4.530 4.120 -0.005 0.000 0.297 37 V C -0.054 176.144 176.094 0.174 0.000 1.027 37 V CA -1.323 61.120 62.300 0.238 0.000 0.855 37 V CB 1.345 33.408 31.823 0.400 0.000 0.995 37 V HN 0.475 nan 8.190 nan 0.000 0.424 38 K N 3.933 124.311 120.400 -0.037 0.000 2.132 38 K HA 0.752 5.069 4.320 -0.005 0.000 0.241 38 K C -0.655 175.942 176.600 -0.004 0.000 1.000 38 K CA -0.643 55.481 56.287 -0.272 0.000 0.911 38 K CB 1.717 33.950 32.500 -0.445 0.000 1.093 38 K HN 0.702 nan 8.250 nan 0.000 0.460 39 Q N 1.723 121.505 119.800 -0.030 0.000 2.418 39 Q HA 0.215 4.553 4.340 -0.005 0.000 0.240 39 Q C -1.646 174.389 176.000 0.058 0.000 0.859 39 Q CA -0.540 55.318 55.803 0.092 0.000 0.916 39 Q CB 1.334 30.214 28.738 0.236 0.000 1.448 39 Q HN 0.587 nan 8.270 nan 0.000 0.439 40 R N 4.171 124.712 120.500 0.067 0.000 2.428 40 R HA 0.349 4.686 4.340 -0.005 0.000 0.294 40 R C -1.909 174.437 176.300 0.078 0.000 1.000 40 R CA -1.742 54.403 56.100 0.075 0.000 0.960 40 R CB 0.984 31.334 30.300 0.083 0.000 1.076 40 R HN 0.531 nan 8.270 nan 0.000 0.475 41 P HA -0.291 nan 4.420 nan 0.000 0.245 41 P C -0.115 177.226 177.300 0.068 0.000 0.778 41 P CA 1.548 64.693 63.100 0.076 0.000 1.113 41 P CB 0.161 31.910 31.700 0.083 0.000 0.760 42 E N -0.209 120.030 120.200 0.064 0.000 2.322 42 E HA 0.056 4.403 4.350 -0.005 0.000 0.195 42 E C 0.186 176.817 176.600 0.052 0.000 1.198 42 E CA 0.656 57.089 56.400 0.055 0.000 1.132 42 E CB -0.706 29.025 29.700 0.051 0.000 1.213 42 E HN 0.392 nan 8.360 nan 0.000 0.450 43 Q N -1.368 118.467 119.800 0.057 0.000 2.456 43 Q HA 0.622 4.959 4.340 -0.005 0.000 0.283 43 Q C 0.190 176.225 176.000 0.059 0.000 1.084 43 Q CA -0.814 55.024 55.803 0.057 0.000 0.801 43 Q CB 2.005 30.781 28.738 0.065 0.000 1.434 43 Q HN 0.302 nan 8.270 nan 0.000 0.419 44 G N 0.327 109.160 108.800 0.055 0.000 2.621 44 G HA2 0.416 4.373 3.960 -0.005 0.000 0.271 44 G HA3 0.416 4.373 3.960 -0.005 0.000 0.271 44 G C -0.455 174.490 174.900 0.074 0.000 1.236 44 G CA -0.671 44.459 45.100 0.051 0.000 0.958 44 G HN 0.487 nan 8.290 nan 0.000 0.512 45 L N -0.102 121.163 121.223 0.071 0.000 2.485 45 L HA 0.221 4.558 4.340 -0.005 0.000 0.275 45 L C 0.481 177.442 176.870 0.152 0.000 1.207 45 L CA 0.640 55.545 54.840 0.110 0.000 0.855 45 L CB 0.258 42.373 42.059 0.093 0.000 1.114 45 L HN 0.469 nan 8.230 nan 0.000 0.485 46 E N 1.548 121.862 120.200 0.190 0.000 2.263 46 E HA 0.134 4.481 4.350 -0.005 0.000 0.268 46 E C -1.571 175.205 176.600 0.295 0.000 0.884 46 E CA -0.757 55.794 56.400 0.251 0.000 0.766 46 E CB 1.879 31.738 29.700 0.264 0.000 1.196 46 E HN 0.428 nan 8.360 nan 0.000 0.416 47 W N 6.116 127.511 121.300 0.158 0.000 2.303 47 W HA 0.103 4.760 4.660 -0.005 0.000 0.318 47 W C 0.129 176.680 176.519 0.053 0.000 1.362 47 W CA -0.098 57.339 57.345 0.153 0.000 1.234 47 W CB 0.409 29.988 29.460 0.197 0.000 1.248 47 W HN 0.591 nan 8.180 nan 0.000 0.546 48 I N 4.416 124.667 120.570 -0.532 0.000 2.364 48 I HA 0.308 4.476 4.170 -0.005 0.000 0.241 48 I C 1.362 176.909 176.117 -0.949 0.000 1.082 48 I CA 1.414 62.129 61.300 -0.975 0.000 1.401 48 I CB -1.343 36.182 38.000 -0.791 0.000 1.126 48 I HN 0.543 nan 8.210 nan 0.000 0.429 49 G N 0.493 108.566 108.800 -1.211 0.000 2.349 49 G HA2 0.471 4.428 3.960 -0.005 0.000 0.294 49 G HA3 0.471 4.428 3.960 -0.005 0.000 0.294 49 G C -1.754 172.733 174.900 -0.689 0.000 1.380 49 G CA -0.304 44.072 45.100 -1.207 0.000 0.811 49 G HN 0.168 nan 8.290 nan 0.000 0.519 50 L N -1.462 119.602 121.223 -0.266 0.000 2.230 50 L HA 1.016 5.353 4.340 -0.005 0.000 0.255 50 L C -0.638 176.226 176.870 -0.010 0.000 1.039 50 L CA -1.299 53.421 54.840 -0.201 0.000 0.846 50 L CB 2.151 44.019 42.059 -0.318 0.000 1.419 50 L HN 0.998 nan 8.230 nan 0.000 0.435 51 I N 0.171 120.735 120.570 -0.009 0.000 2.743 51 I HA 0.384 4.551 4.170 -0.005 0.000 0.292 51 I C -1.968 174.246 176.117 0.161 0.000 1.343 51 I CA -0.194 61.168 61.300 0.105 0.000 1.038 51 I CB 2.127 40.211 38.000 0.139 0.000 1.311 51 I HN 0.859 nan 8.210 nan 0.000 0.426 52 D N 8.591 129.110 120.400 0.199 0.000 2.505 52 D HA 0.413 5.050 4.640 -0.005 0.000 0.242 52 D C -1.891 174.492 176.300 0.139 0.000 1.136 52 D CA -2.383 51.778 54.000 0.269 0.000 0.954 52 D CB 1.229 42.238 40.800 0.349 0.000 1.002 52 D HN 0.220 nan 8.370 nan 0.000 0.512 53 P HA -0.230 nan 4.420 nan 0.000 0.219 53 P C 0.986 178.318 177.300 0.053 0.000 1.145 53 P CA 1.010 64.158 63.100 0.080 0.000 0.813 53 P CB 0.441 32.187 31.700 0.078 0.000 0.771 54 E N 0.734 120.957 120.200 0.039 0.000 1.998 54 E HA -0.153 4.194 4.350 -0.005 0.000 0.196 54 E C 0.338 176.956 176.600 0.030 0.000 1.003 54 E CA 1.593 58.004 56.400 0.019 0.000 0.829 54 E CB -1.008 28.689 29.700 -0.006 0.000 0.777 54 E HN 0.103 nan 8.360 nan 0.000 0.460 55 N N 0.037 118.764 118.700 0.045 0.000 3.112 55 N HA 0.331 5.069 4.740 -0.005 0.000 0.270 55 N C -0.620 174.921 175.510 0.051 0.000 1.385 55 N CA 0.396 53.470 53.050 0.040 0.000 0.986 55 N CB 1.111 39.622 38.487 0.041 0.000 1.261 55 N HN 0.388 nan 8.380 nan 0.000 0.495 56 G N 1.077 109.906 108.800 0.049 0.000 2.333 56 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.332 56 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.332 56 G C 0.287 175.221 174.900 0.057 0.000 0.727 56 G CA 0.682 45.815 45.100 0.055 0.000 0.753 56 G HN 0.491 nan 8.290 nan 0.000 0.495 57 N N -0.467 118.275 118.700 0.069 0.000 2.524 57 N HA 0.584 5.321 4.740 -0.005 0.000 0.283 57 N C 0.331 175.887 175.510 0.076 0.000 1.142 57 N CA 0.485 53.571 53.050 0.059 0.000 0.984 57 N CB 0.922 39.449 38.487 0.066 0.000 1.155 57 N HN 0.279 nan 8.380 nan 0.000 0.467 58 T N -0.124 114.460 114.554 0.050 0.000 2.903 58 T HA 0.708 5.055 4.350 -0.005 0.000 0.299 58 T C -0.996 173.737 174.700 0.057 0.000 1.093 58 T CA -0.657 61.503 62.100 0.100 0.000 1.002 58 T CB 0.855 69.835 68.868 0.188 0.000 1.127 58 T HN 0.184 nan 8.240 nan 0.000 0.488 59 I N 2.344 123.024 120.570 0.184 0.000 2.647 59 I HA 0.646 4.813 4.170 -0.005 0.000 0.295 59 I C -1.432 174.966 176.117 0.468 0.000 1.078 59 I CA -0.711 60.723 61.300 0.224 0.000 1.048 59 I CB 2.211 40.386 38.000 0.291 0.000 1.239 59 I HN 0.615 nan 8.210 nan 0.000 0.421 60 Y N 2.735 123.088 120.300 0.088 0.000 2.512 60 Y HA 0.358 4.906 4.550 -0.004 0.000 0.348 60 Y C 0.020 176.041 175.900 0.201 0.000 0.990 60 Y CA -1.829 56.280 58.100 0.014 0.000 1.033 60 Y CB 1.284 39.770 38.460 0.043 0.000 1.259 60 Y HN 0.508 nan 8.280 nan 0.000 0.461 61 D N 3.031 123.654 120.400 0.371 0.000 2.414 61 D HA 0.071 4.708 4.640 -0.005 0.000 0.242 61 D C -1.861 174.665 176.300 0.378 0.000 1.129 61 D CA -1.187 53.136 54.000 0.538 0.000 0.885 61 D CB 1.976 43.172 40.800 0.661 0.000 1.198 61 D HN 0.195 nan 8.370 nan 0.000 0.437 62 P HA -0.179 nan 4.420 nan 0.000 0.214 62 P C 1.200 178.548 177.300 0.079 0.000 1.163 62 P CA 1.571 64.767 63.100 0.160 0.000 0.889 62 P CB 0.096 31.865 31.700 0.115 0.000 0.790 63 K N -1.666 118.731 120.400 -0.006 0.000 2.293 63 K HA -0.183 4.134 4.320 -0.005 0.000 0.204 63 K C 1.159 177.420 176.600 -0.566 0.000 1.045 63 K CA 1.376 57.501 56.287 -0.269 0.000 0.933 63 K CB -0.354 31.937 32.500 -0.348 0.000 0.736 63 K HN 0.138 nan 8.250 nan 0.000 0.463 64 F N 0.582 120.579 119.950 0.077 0.000 2.694 64 F HA 0.134 4.658 4.527 -0.004 0.000 0.292 64 F C 0.494 176.338 175.800 0.073 0.000 1.121 64 F CA -0.334 57.689 58.000 0.038 0.000 1.352 64 F CB 0.146 39.116 39.000 -0.050 0.000 1.107 64 F HN -0.184 nan 8.300 nan 0.000 0.597 65 Q N 1.065 121.018 119.800 0.256 0.000 2.308 65 Q HA 0.148 4.485 4.340 -0.005 0.000 0.313 65 Q C 1.402 177.499 176.000 0.162 0.000 1.075 65 Q CA 1.380 57.347 55.803 0.274 0.000 0.995 65 Q CB 0.068 28.911 28.738 0.174 0.000 1.107 65 Q HN 0.641 nan 8.270 nan 0.000 0.380 66 G N 3.180 112.084 108.800 0.172 0.000 2.454 66 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.225 66 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.225 66 G C 1.024 175.976 174.900 0.087 0.000 1.138 66 G CA 0.564 45.724 45.100 0.100 0.000 0.667 66 G HN 0.554 nan 8.290 nan 0.000 0.512 67 K N 1.706 122.165 120.400 0.099 0.000 2.167 67 K HA 0.610 4.927 4.320 -0.005 0.000 0.203 67 K C 1.352 178.001 176.600 0.081 0.000 1.052 67 K CA 1.982 58.324 56.287 0.091 0.000 0.956 67 K CB -0.229 32.341 32.500 0.118 0.000 0.735 67 K HN 1.173 nan 8.250 nan 0.000 0.451 68 A N -0.689 122.179 122.820 0.080 0.000 2.389 68 A HA 0.739 5.056 4.320 -0.005 0.000 0.293 68 A C -1.114 176.443 177.584 -0.045 0.000 1.186 68 A CA -0.244 51.755 52.037 -0.062 0.000 0.828 68 A CB 1.377 20.249 19.000 -0.213 0.000 1.369 68 A HN 0.344 nan 8.150 nan 0.000 0.446 69 S N -0.340 115.266 115.700 -0.157 0.000 2.333 69 S HA 0.394 4.862 4.470 -0.005 0.000 0.250 69 S C -1.324 173.215 174.600 -0.102 0.000 0.959 69 S CA -0.483 57.722 58.200 0.010 0.000 1.037 69 S CB -0.576 62.667 63.200 0.072 0.000 1.215 69 S HN 0.584 nan 8.310 nan 0.000 0.410 70 I N 3.856 124.374 120.570 -0.086 0.000 2.396 70 I HA 0.512 4.679 4.170 -0.005 0.000 0.289 70 I C 1.009 177.174 176.117 0.080 0.000 1.056 70 I CA 0.669 61.927 61.300 -0.071 0.000 1.365 70 I CB 1.160 39.158 38.000 -0.003 0.000 1.407 70 I HN 0.860 nan 8.210 nan 0.000 0.509 71 T N 3.150 117.771 114.554 0.111 0.000 2.916 71 T HA 0.963 5.310 4.350 -0.005 0.000 0.292 71 T C -0.737 174.132 174.700 0.282 0.000 1.055 71 T CA -0.860 61.322 62.100 0.137 0.000 1.009 71 T CB 2.003 70.883 68.868 0.020 0.000 1.118 71 T HN 0.733 nan 8.240 nan 0.000 0.497 72 A N 1.380 124.338 122.820 0.230 0.000 2.455 72 A HA 0.648 4.966 4.320 -0.005 0.000 0.300 72 A C -1.303 176.396 177.584 0.193 0.000 1.040 72 A CA -0.736 51.460 52.037 0.265 0.000 0.697 72 A CB 1.800 20.904 19.000 0.174 0.000 1.265 72 A HN 0.865 nan 8.150 nan 0.000 0.407 73 D N 2.246 122.786 120.400 0.233 0.000 2.472 73 D HA 0.247 4.884 4.640 -0.005 0.000 0.234 73 D C 0.824 177.175 176.300 0.085 0.000 1.088 73 D CA 0.056 54.142 54.000 0.143 0.000 0.882 73 D CB 1.357 42.278 40.800 0.202 0.000 1.037 73 D HN 0.368 nan 8.370 nan 0.000 0.520 74 T N 1.531 116.116 114.554 0.052 0.000 3.025 74 T HA -0.077 4.270 4.350 -0.005 0.000 0.270 74 T C 1.518 176.220 174.700 0.003 0.000 1.126 74 T CA 1.334 63.447 62.100 0.023 0.000 1.105 74 T CB 0.330 69.211 68.868 0.023 0.000 0.884 74 T HN 0.307 nan 8.240 nan 0.000 0.522 75 S N 1.200 116.906 115.700 0.010 0.000 2.336 75 S HA -0.049 4.418 4.470 -0.005 0.000 0.216 75 S C 2.093 176.686 174.600 -0.011 0.000 1.032 75 S CA 1.164 59.363 58.200 -0.002 0.000 0.973 75 S CB -0.352 62.851 63.200 0.004 0.000 0.888 75 S HN 0.696 nan 8.310 nan 0.000 0.455 76 S N 1.541 117.244 115.700 0.005 0.000 2.754 76 S HA 0.137 4.604 4.470 -0.005 0.000 0.223 76 S C 0.368 174.945 174.600 -0.040 0.000 0.951 76 S CA -0.154 58.042 58.200 -0.006 0.000 0.954 76 S CB -1.147 62.073 63.200 0.033 0.000 0.780 76 S HN 0.503 nan 8.310 nan 0.000 0.509 77 N N 0.870 119.536 118.700 -0.057 0.000 2.699 77 N HA -0.137 4.600 4.740 -0.005 0.000 0.256 77 N C -1.221 174.213 175.510 -0.127 0.000 0.993 77 N CA 0.903 53.882 53.050 -0.118 0.000 0.759 77 N CB -0.896 37.466 38.487 -0.208 0.000 0.906 77 N HN 0.505 nan 8.380 nan 0.000 0.541 78 T N 0.189 114.708 114.554 -0.059 0.000 2.886 78 T HA 0.645 4.992 4.350 -0.005 0.000 0.292 78 T C -0.238 174.411 174.700 -0.085 0.000 1.012 78 T CA -0.382 61.639 62.100 -0.131 0.000 0.982 78 T CB 1.944 70.707 68.868 -0.175 0.000 1.018 78 T HN 0.339 nan 8.240 nan 0.000 0.451 79 A N 2.572 125.315 122.820 -0.128 0.000 2.294 79 A HA 0.907 5.224 4.320 -0.005 0.000 0.330 79 A C -1.489 176.059 177.584 -0.059 0.000 1.133 79 A CA -0.533 51.551 52.037 0.079 0.000 0.836 79 A CB 0.682 19.781 19.000 0.164 0.000 1.190 79 A HN 0.793 nan 8.150 nan 0.000 0.492 80 Y N -0.604 119.835 120.300 0.231 0.000 2.665 80 Y HA 0.727 5.275 4.550 -0.004 0.000 0.336 80 Y C -0.356 175.354 175.900 -0.317 0.000 1.085 80 Y CA -0.991 57.130 58.100 0.035 0.000 1.096 80 Y CB 2.108 40.541 38.460 -0.045 0.000 1.301 80 Y HN 0.550 nan 8.280 nan 0.000 0.493 81 L N 2.698 123.614 121.223 -0.512 0.000 2.753 81 L HA 0.313 4.650 4.340 -0.005 0.000 0.259 81 L C -1.919 174.613 176.870 -0.563 0.000 0.958 81 L CA -0.237 54.030 54.840 -0.955 0.000 0.955 81 L CB 1.668 42.424 42.059 -2.173 0.000 1.317 81 L HN 0.846 nan 8.230 nan 0.000 0.436 82 Q N 4.982 124.573 119.800 -0.349 0.000 2.325 82 Q HA 0.567 4.904 4.340 -0.005 0.000 0.262 82 Q C -1.402 174.473 176.000 -0.209 0.000 0.968 82 Q CA -0.577 55.083 55.803 -0.237 0.000 0.877 82 Q CB 2.013 30.661 28.738 -0.150 0.000 1.253 82 Q HN 0.792 nan 8.270 nan 0.000 0.448 83 L N 1.586 122.691 121.223 -0.198 0.000 2.416 83 L HA 0.621 4.958 4.340 -0.005 0.000 0.263 83 L C -0.066 176.762 176.870 -0.070 0.000 1.065 83 L CA -0.495 54.274 54.840 -0.119 0.000 0.798 83 L CB 1.715 43.698 42.059 -0.126 0.000 1.267 83 L HN 0.779 nan 8.230 nan 0.000 0.467 84 S N -2.311 113.374 115.700 -0.024 0.000 2.611 84 S HA 0.275 4.742 4.470 -0.005 0.000 0.268 84 S C -0.516 174.086 174.600 0.003 0.000 1.156 84 S CA -0.808 57.383 58.200 -0.015 0.000 0.817 84 S CB 1.500 64.691 63.200 -0.015 0.000 1.122 84 S HN 0.533 nan 8.310 nan 0.000 0.466 85 S N 0.137 115.838 115.700 0.001 0.000 3.477 85 S HA -0.150 4.317 4.470 -0.005 0.000 0.371 85 S C 0.154 174.763 174.600 0.015 0.000 0.965 85 S CA 0.220 58.425 58.200 0.008 0.000 1.239 85 S CB -1.792 61.415 63.200 0.012 0.000 0.918 85 S HN 0.596 nan 8.310 nan 0.000 0.498 86 L N 1.778 123.008 121.223 0.011 0.000 2.513 86 L HA 0.207 4.544 4.340 -0.005 0.000 0.272 86 L C 1.186 178.074 176.870 0.029 0.000 1.187 86 L CA 0.443 55.296 54.840 0.021 0.000 0.895 86 L CB 0.189 42.253 42.059 0.008 0.000 1.147 86 L HN 0.546 nan 8.230 nan 0.000 0.483 87 T N -2.116 112.464 114.554 0.042 0.000 2.916 87 T HA 0.236 4.583 4.350 -0.005 0.000 0.292 87 T C 1.031 175.766 174.700 0.060 0.000 1.055 87 T CA -0.242 61.885 62.100 0.045 0.000 1.009 87 T CB 1.726 70.618 68.868 0.040 0.000 1.118 87 T HN 0.585 nan 8.240 nan 0.000 0.497 88 S N 0.133 115.869 115.700 0.060 0.000 2.428 88 S HA -0.258 4.209 4.470 -0.005 0.000 0.240 88 S C 1.425 176.075 174.600 0.084 0.000 1.036 88 S CA 1.623 59.867 58.200 0.072 0.000 1.009 88 S CB -0.893 62.346 63.200 0.066 0.000 0.803 88 S HN 0.839 nan 8.310 nan 0.000 0.486 89 E N 0.741 120.988 120.200 0.079 0.000 2.515 89 E HA -0.103 4.244 4.350 -0.005 0.000 0.201 89 E C 0.582 177.257 176.600 0.124 0.000 1.071 89 E CA 0.690 57.144 56.400 0.090 0.000 0.880 89 E CB -0.052 29.691 29.700 0.071 0.000 0.828 89 E HN 0.623 nan 8.360 nan 0.000 0.540 90 D N -0.217 120.263 120.400 0.134 0.000 2.367 90 D HA -0.015 4.622 4.640 -0.005 0.000 0.207 90 D C 0.018 176.454 176.300 0.226 0.000 1.034 90 D CA 0.302 54.419 54.000 0.194 0.000 0.861 90 D CB 0.392 41.282 40.800 0.151 0.000 0.943 90 D HN -0.034 nan 8.370 nan 0.000 0.515 91 T N 1.927 116.577 114.554 0.160 0.000 2.751 91 T HA 0.399 4.746 4.350 -0.005 0.000 0.279 91 T C 0.272 175.076 174.700 0.172 0.000 0.941 91 T CA 0.049 62.241 62.100 0.153 0.000 1.192 91 T CB 0.504 69.444 68.868 0.120 0.000 0.883 91 T HN 0.145 nan 8.240 nan 0.000 0.534 92 A N 3.342 126.299 122.820 0.229 0.000 2.457 92 A HA 0.686 5.003 4.320 -0.005 0.000 0.305 92 A C -1.352 176.341 177.584 0.183 0.000 1.110 92 A CA -0.767 51.359 52.037 0.148 0.000 0.616 92 A CB 0.852 19.881 19.000 0.050 0.000 1.371 92 A HN 0.496 nan 8.150 nan 0.000 0.525 93 V N 0.864 120.797 119.914 0.031 0.000 2.398 93 V HA 0.507 4.624 4.120 -0.005 0.000 0.286 93 V C -1.454 174.542 176.094 -0.164 0.000 1.026 93 V CA -0.265 62.027 62.300 -0.013 0.000 0.868 93 V CB 0.952 32.680 31.823 -0.158 0.000 0.982 93 V HN 0.625 nan 8.190 nan 0.000 0.443 94 Y N 4.546 124.770 120.300 -0.126 0.000 2.335 94 Y HA 0.604 5.151 4.550 -0.006 0.000 0.339 94 Y C -0.176 175.692 175.900 -0.054 0.000 0.987 94 Y CA -0.956 57.175 58.100 0.051 0.000 1.140 94 Y CB 0.791 39.382 38.460 0.218 0.000 1.173 94 Y HN 0.525 nan 8.280 nan 0.000 0.486 95 Y N 1.612 122.057 120.300 0.241 0.000 2.453 95 Y HA 0.598 5.145 4.550 -0.005 0.000 0.326 95 Y C 0.296 176.082 175.900 -0.190 0.000 1.186 95 Y CA -1.450 56.735 58.100 0.142 0.000 1.200 95 Y CB 1.226 39.887 38.460 0.334 0.000 1.247 95 Y HN 0.666 nan 8.280 nan 0.000 0.482 96 c N 0.281 118.694 118.600 -0.312 0.000 2.507 96 c HA 1.021 5.588 4.570 -0.005 0.000 0.319 96 c C -0.041 173.739 174.090 -0.517 0.000 1.208 96 c CA -0.685 55.099 56.329 -0.909 0.000 1.619 96 c CB 0.254 41.959 42.510 -1.343 0.000 2.230 96 c HN 1.064 nan 8.230 nan 0.000 0.492 97 A N 3.013 125.437 122.820 -0.661 0.000 2.464 97 A HA 0.989 5.306 4.320 -0.005 0.000 0.268 97 A C -0.637 176.575 177.584 -0.619 0.000 1.244 97 A CA -0.908 50.644 52.037 -0.808 0.000 0.871 97 A CB 1.327 19.436 19.000 -1.485 0.000 1.400 97 A HN 1.070 nan 8.150 nan 0.000 0.455 98 R N 0.369 120.487 120.500 -0.637 0.000 2.533 98 R HA 0.383 4.721 4.340 -0.005 0.000 0.288 98 R C -2.220 173.842 176.300 -0.397 0.000 1.039 98 R CA -0.466 55.360 56.100 -0.457 0.000 0.909 98 R CB 1.531 31.485 30.300 -0.576 0.000 1.195 98 R HN 0.742 nan 8.270 nan 0.000 0.438 99 D N 2.799 123.113 120.400 -0.144 0.000 2.280 99 D HA 0.101 4.738 4.640 -0.005 0.000 0.236 99 D C 0.026 176.462 176.300 0.227 0.000 1.082 99 D CA -0.431 53.612 54.000 0.071 0.000 0.834 99 D CB 1.260 42.267 40.800 0.346 0.000 1.100 99 D HN 0.658 nan 8.370 nan 0.000 0.486 100 N N 1.705 120.473 118.700 0.113 0.000 2.268 100 N HA 0.058 4.795 4.740 -0.005 0.000 0.204 100 N C 0.341 175.905 175.510 0.091 0.000 1.124 100 N CA -0.149 53.005 53.050 0.172 0.000 0.838 100 N CB 0.721 39.233 38.487 0.042 0.000 0.994 100 N HN 0.253 nan 8.380 nan 0.000 0.489 101 S N -1.322 114.459 115.700 0.135 0.000 1.310 101 S HA -0.230 4.237 4.470 -0.005 0.000 0.250 101 S C 0.644 175.197 174.600 -0.078 0.000 0.626 101 S CA 0.795 59.018 58.200 0.038 0.000 1.079 101 S CB -1.621 61.540 63.200 -0.066 0.000 1.140 101 S HN 0.376 nan 8.310 nan 0.000 0.494 102 Y N 1.620 121.953 120.300 0.055 0.000 2.337 102 Y HA 0.271 4.818 4.550 -0.005 0.000 0.293 102 Y C 0.976 177.000 175.900 0.207 0.000 1.123 102 Y CA 1.456 59.624 58.100 0.114 0.000 1.201 102 Y CB 0.162 38.716 38.460 0.157 0.000 1.011 102 Y HN 0.731 nan 8.280 nan 0.000 0.545 103 Y N -6.197 114.237 120.300 0.223 0.000 2.677 103 Y HA 0.464 5.010 4.550 -0.006 0.000 0.334 103 Y C -1.427 174.615 175.900 0.237 0.000 1.196 103 Y CA -2.767 55.421 58.100 0.146 0.000 1.059 103 Y CB 0.016 38.531 38.460 0.091 0.000 1.315 103 Y HN -0.322 nan 8.280 nan 0.000 0.455 104 F N 3.198 123.195 119.950 0.078 0.000 2.512 104 F HA 0.164 4.688 4.527 -0.005 0.000 0.350 104 F C 0.836 176.647 175.800 0.018 0.000 1.212 104 F CA -0.942 56.952 58.000 -0.177 0.000 1.099 104 F CB -0.050 38.697 39.000 -0.421 0.000 1.238 104 F HN 0.661 nan 8.300 nan 0.000 0.600 105 D N 1.578 121.965 120.400 -0.022 0.000 2.358 105 D HA 0.011 4.648 4.640 -0.005 0.000 0.224 105 D C -0.728 175.380 176.300 -0.320 0.000 1.123 105 D CA 0.023 54.003 54.000 -0.034 0.000 0.833 105 D CB -0.446 40.180 40.800 -0.290 0.000 0.946 105 D HN 0.278 nan 8.370 nan 0.000 0.505 106 Y N -0.898 119.378 120.300 -0.041 0.000 2.357 106 Y HA 0.335 4.881 4.550 -0.006 0.000 0.319 106 Y C -1.586 174.295 175.900 -0.033 0.000 1.225 106 Y CA -1.234 56.866 58.100 -0.000 0.000 1.095 106 Y CB 0.836 39.175 38.460 -0.202 0.000 1.302 106 Y HN -0.179 nan 8.280 nan 0.000 0.429 107 W N 2.156 123.518 121.300 0.103 0.000 2.702 107 W HA 0.714 5.370 4.660 -0.006 0.000 0.331 107 W C 0.474 177.044 176.519 0.086 0.000 1.049 107 W CA -1.099 56.285 57.345 0.064 0.000 1.230 107 W CB 1.843 31.333 29.460 0.050 0.000 1.408 107 W HN 0.733 nan 8.180 nan 0.000 0.492 108 G N 2.480 111.437 108.800 0.262 0.000 2.606 108 G HA2 0.355 4.312 3.960 -0.005 0.000 0.252 108 G HA3 0.355 4.312 3.960 -0.005 0.000 0.252 108 G C 0.047 175.095 174.900 0.247 0.000 1.206 108 G CA -0.595 44.606 45.100 0.168 0.000 0.861 108 G HN 0.460 nan 8.290 nan 0.000 0.561 109 Q N 0.053 119.946 119.800 0.154 0.000 2.526 109 Q HA 0.387 4.724 4.340 -0.005 0.000 0.207 109 Q C 0.385 176.431 176.000 0.077 0.000 1.078 109 Q CA -0.051 55.836 55.803 0.139 0.000 1.041 109 Q CB 0.164 28.945 28.738 0.071 0.000 1.228 109 Q HN 0.534 nan 8.270 nan 0.000 0.603 110 G N -0.114 108.662 108.800 -0.040 0.000 2.451 110 G HA2 0.429 4.386 3.960 -0.005 0.000 0.303 110 G HA3 0.429 4.386 3.960 -0.005 0.000 0.303 110 G C -0.908 173.905 174.900 -0.146 0.000 1.166 110 G CA -0.507 44.408 45.100 -0.307 0.000 0.884 110 G HN 0.533 nan 8.290 nan 0.000 0.514 111 T N 0.874 115.375 114.554 -0.088 0.000 2.799 111 T HA 0.425 4.772 4.350 -0.005 0.000 0.286 111 T C 0.192 174.898 174.700 0.011 0.000 0.973 111 T CA -0.000 62.097 62.100 -0.003 0.000 1.035 111 T CB 1.103 70.005 68.868 0.056 0.000 0.932 111 T HN 0.360 nan 8.240 nan 0.000 0.469 112 T N 4.612 119.157 114.554 -0.015 0.000 3.145 112 T HA 0.280 4.627 4.350 -0.005 0.000 0.348 112 T C 0.010 174.712 174.700 0.003 0.000 1.299 112 T CA -0.595 61.507 62.100 0.004 0.000 1.037 112 T CB -0.238 68.614 68.868 -0.026 0.000 1.122 112 T HN 0.256 nan 8.240 nan 0.000 0.600 113 L N 3.896 125.150 121.223 0.052 0.000 2.360 113 L HA 0.363 4.700 4.340 -0.005 0.000 0.276 113 L C 0.116 177.002 176.870 0.028 0.000 1.121 113 L CA 0.735 55.570 54.840 -0.008 0.000 0.845 113 L CB 0.456 42.448 42.059 -0.112 0.000 1.143 113 L HN 0.416 nan 8.230 nan 0.000 0.452 114 T N 4.666 119.208 114.554 -0.020 0.000 2.809 114 T HA 0.490 4.837 4.350 -0.005 0.000 0.284 114 T C -0.739 173.962 174.700 0.001 0.000 0.992 114 T CA -0.414 61.681 62.100 -0.007 0.000 0.957 114 T CB 1.364 70.171 68.868 -0.102 0.000 0.942 114 T HN 0.268 nan 8.240 nan 0.000 0.439 115 V N 3.251 123.192 119.914 0.046 0.000 2.347 115 V HA 0.785 4.902 4.120 -0.005 0.000 0.280 115 V C 0.160 176.307 176.094 0.088 0.000 1.021 115 V CA -0.188 62.142 62.300 0.049 0.000 0.847 115 V CB 1.118 32.971 31.823 0.049 0.000 0.990 115 V HN 0.941 nan 8.190 nan 0.000 0.444 116 S N 2.538 118.298 115.700 0.100 0.000 2.655 116 S HA 0.478 4.945 4.470 -0.005 0.000 0.266 116 S C 0.707 175.383 174.600 0.128 0.000 1.149 116 S CA 0.260 58.550 58.200 0.150 0.000 0.818 116 S CB 1.995 65.377 63.200 0.304 0.000 1.130 116 S HN 0.885 nan 8.310 nan 0.000 0.476 117 S N 0.967 116.740 115.700 0.122 0.000 2.564 117 S HA 0.504 4.971 4.470 -0.005 0.000 0.231 117 S C 0.900 175.565 174.600 0.108 0.000 1.067 117 S CA 0.632 58.885 58.200 0.088 0.000 0.908 117 S CB -0.503 62.726 63.200 0.048 0.000 0.809 117 S HN 1.373 nan 8.310 nan 0.000 0.491 118 A N 3.498 126.387 122.820 0.115 0.000 2.603 118 A HA 0.261 4.578 4.320 -0.005 0.000 0.235 118 A C 0.551 178.279 177.584 0.240 0.000 1.035 118 A CA 0.021 52.097 52.037 0.065 0.000 0.755 118 A CB -0.200 18.685 19.000 -0.192 0.000 0.954 118 A HN 0.737 nan 8.150 nan 0.000 0.511 119 K N 1.759 122.255 120.400 0.161 0.000 2.102 119 K HA 0.459 4.776 4.320 -0.005 0.000 0.244 119 K C -0.118 176.673 176.600 0.317 0.000 1.021 119 K CA -0.515 55.889 56.287 0.194 0.000 0.913 119 K CB 0.130 32.695 32.500 0.108 0.000 1.062 119 K HN 0.476 nan 8.250 nan 0.000 0.485 120 T N 1.320 116.015 114.554 0.235 0.000 2.903 120 T HA 0.082 4.429 4.350 -0.005 0.000 0.314 120 T C -0.338 174.515 174.700 0.255 0.000 1.078 120 T CA 0.107 62.359 62.100 0.253 0.000 1.114 120 T CB 0.306 69.267 68.868 0.155 0.000 0.987 120 T HN 0.607 nan 8.240 nan 0.000 0.548 121 T N 4.313 119.048 114.554 0.300 0.000 3.313 121 T HA 0.297 4.644 4.350 -0.005 0.000 0.333 121 T C -2.707 172.084 174.700 0.151 0.000 0.904 121 T CA -0.966 61.255 62.100 0.202 0.000 1.079 121 T CB 1.288 70.264 68.868 0.179 0.000 1.017 121 T HN 0.359 nan 8.240 nan 0.000 0.471 122 P HA 0.090 nan 4.420 nan 0.000 0.267 122 P C -2.421 174.836 177.300 -0.072 0.000 1.195 122 P CA -0.771 62.360 63.100 0.052 0.000 0.773 122 P CB -0.137 31.614 31.700 0.086 0.000 0.837 123 P HA 0.112 nan 4.420 nan 0.000 0.277 123 P C -0.677 176.534 177.300 -0.149 0.000 1.276 123 P CA -0.225 62.776 63.100 -0.165 0.000 0.788 123 P CB 0.598 32.098 31.700 -0.335 0.000 1.114 124 S N -0.318 115.250 115.700 -0.220 0.000 2.718 124 S HA 0.294 4.762 4.470 -0.005 0.000 0.294 124 S C -0.315 173.925 174.600 -0.600 0.000 1.157 124 S CA -0.597 57.381 58.200 -0.370 0.000 1.121 124 S CB 0.374 63.337 63.200 -0.395 0.000 1.015 124 S HN 0.166 nan 8.310 nan 0.000 0.479 125 V N 4.872 124.547 119.914 -0.398 0.000 2.408 125 V HA 0.320 4.437 4.120 -0.005 0.000 0.267 125 V C -0.979 174.991 176.094 -0.208 0.000 1.047 125 V CA -0.317 61.795 62.300 -0.313 0.000 0.937 125 V CB -0.487 31.223 31.823 -0.188 0.000 0.999 125 V HN 0.670 nan 8.190 nan 0.000 0.472 126 Y N 6.721 127.017 120.300 -0.006 0.000 2.335 126 Y HA 0.529 5.077 4.550 -0.004 0.000 0.338 126 Y C -1.915 173.996 175.900 0.018 0.000 0.977 126 Y CA -3.470 54.637 58.100 0.012 0.000 1.114 126 Y CB 1.689 40.163 38.460 0.023 0.000 1.182 126 Y HN 0.435 nan 8.280 nan 0.000 0.463 127 P HA 0.324 nan 4.420 nan 0.000 0.276 127 P C -1.006 176.378 177.300 0.140 0.000 1.244 127 P CA -0.364 62.820 63.100 0.139 0.000 0.801 127 P CB 1.721 33.498 31.700 0.128 0.000 1.006 128 L N 0.906 122.206 121.223 0.129 0.000 2.462 128 L HA 0.562 4.899 4.340 -0.005 0.000 0.255 128 L C 0.314 177.215 176.870 0.052 0.000 1.076 128 L CA -0.631 54.267 54.840 0.096 0.000 0.920 128 L CB 1.128 43.247 42.059 0.100 0.000 1.214 128 L HN 0.330 nan 8.230 nan 0.000 0.472 129 A N 3.188 126.047 122.820 0.064 0.000 2.295 129 A HA 0.910 5.227 4.320 -0.005 0.000 0.318 129 A C -2.184 175.432 177.584 0.053 0.000 1.134 129 A CA -1.286 50.768 52.037 0.030 0.000 0.827 129 A CB 0.230 19.356 19.000 0.210 0.000 1.136 129 A HN 0.420 nan 8.150 nan 0.000 0.493 130 P HA 0.100 nan 4.420 nan 0.000 0.267 130 P C 0.794 178.162 177.300 0.113 0.000 1.200 130 P CA 0.316 63.458 63.100 0.071 0.000 0.772 130 P CB 0.613 32.359 31.700 0.077 0.000 0.855 131 G N 0.061 108.906 108.800 0.076 0.000 2.848 131 G HA2 0.157 4.114 3.960 -0.005 0.000 0.208 131 G HA3 0.157 4.114 3.960 -0.005 0.000 0.208 131 G C 0.326 175.269 174.900 0.072 0.000 1.152 131 G CA 0.491 45.633 45.100 0.069 0.000 0.789 131 G HN 0.813 nan 8.290 nan 0.000 0.531 132 S N -2.278 113.475 115.700 0.088 0.000 2.785 132 S HA 0.432 4.899 4.470 -0.005 0.000 0.286 132 S C -0.392 174.264 174.600 0.093 0.000 0.918 132 S CA -0.088 58.163 58.200 0.085 0.000 0.866 132 S CB -0.179 63.054 63.200 0.055 0.000 1.087 132 S HN 1.227 nan 8.310 nan 0.000 0.472 133 A N 2.699 125.584 122.820 0.109 0.000 2.580 133 A HA 0.513 4.830 4.320 -0.005 0.000 0.244 133 A C 0.956 178.577 177.584 0.063 0.000 1.045 133 A CA 0.789 52.889 52.037 0.104 0.000 0.761 133 A CB -0.630 18.431 19.000 0.102 0.000 0.962 133 A HN 1.864 nan 8.150 nan 0.000 0.512 134 A N 2.474 125.323 122.820 0.049 0.000 2.340 134 A HA 0.509 4.826 4.320 -0.005 0.000 0.268 134 A C 0.446 178.045 177.584 0.024 0.000 1.100 134 A CA -0.337 51.718 52.037 0.029 0.000 0.803 134 A CB 0.361 19.370 19.000 0.016 0.000 1.043 134 A HN 0.814 nan 8.150 nan 0.000 0.488 135 Q N 1.218 121.029 119.800 0.019 0.000 2.509 135 Q HA 0.405 4.743 4.340 -0.005 0.000 0.230 135 Q C 0.208 176.215 176.000 0.011 0.000 1.089 135 Q CA 0.550 56.362 55.803 0.015 0.000 0.901 135 Q CB 0.108 28.855 28.738 0.014 0.000 1.208 135 Q HN 0.902 nan 8.270 nan 0.000 0.529 136 T N 0.602 115.162 114.554 0.010 0.000 3.636 136 T HA 0.293 4.640 4.350 -0.005 0.000 0.279 136 T C 0.406 175.110 174.700 0.007 0.000 0.977 136 T CA -0.267 61.837 62.100 0.007 0.000 1.139 136 T CB 0.033 68.904 68.868 0.005 0.000 1.147 136 T HN 0.300 nan 8.240 nan 0.000 0.442 137 N N 0.127 118.832 118.700 0.008 0.000 2.701 137 N HA 0.600 5.337 4.740 -0.005 0.000 0.290 137 N C 0.937 176.453 175.510 0.011 0.000 1.338 137 N CA 0.037 53.091 53.050 0.007 0.000 0.799 137 N CB 2.122 40.610 38.487 0.002 0.000 1.491 137 N HN 0.128 nan 8.380 nan 0.000 0.540 138 S N -0.284 115.422 115.700 0.010 0.000 2.362 138 S HA 0.047 4.514 4.470 -0.005 0.000 0.221 138 S C 1.015 175.627 174.600 0.019 0.000 1.032 138 S CA 0.604 58.812 58.200 0.014 0.000 0.973 138 S CB -0.216 62.990 63.200 0.011 0.000 0.849 138 S HN 0.561 nan 8.310 nan 0.000 0.465 139 M N 1.941 121.547 119.600 0.011 0.000 2.228 139 M HA 0.541 5.018 4.480 -0.005 0.000 0.326 139 M C -0.050 176.251 176.300 0.001 0.000 1.122 139 M CA -0.332 54.972 55.300 0.008 0.000 1.161 139 M CB 0.707 33.300 32.600 -0.011 0.000 1.437 139 M HN 0.068 nan 8.290 nan 0.000 0.465 140 V N 1.454 121.367 119.914 -0.003 0.000 2.612 140 V HA 0.468 4.585 4.120 -0.005 0.000 0.301 140 V C -0.434 175.586 176.094 -0.123 0.000 1.046 140 V CA -0.213 62.068 62.300 -0.032 0.000 0.946 140 V CB 2.059 33.898 31.823 0.028 0.000 1.003 140 V HN 1.048 nan 8.190 nan 0.000 0.459 141 T N 7.947 122.422 114.554 -0.131 0.000 2.770 141 T HA 0.530 4.877 4.350 -0.005 0.000 0.297 141 T C -0.184 174.382 174.700 -0.223 0.000 0.997 141 T CA -0.058 61.946 62.100 -0.159 0.000 0.949 141 T CB 0.420 69.244 68.868 -0.072 0.000 0.941 141 T HN 0.479 nan 8.240 nan 0.000 0.457 142 L N 1.997 123.019 121.223 -0.336 0.000 2.440 142 L HA 0.936 5.273 4.340 -0.005 0.000 0.262 142 L C 0.893 177.692 176.870 -0.118 0.000 1.072 142 L CA -0.794 53.848 54.840 -0.330 0.000 0.798 142 L CB 1.185 42.932 42.059 -0.520 0.000 1.307 142 L HN 0.738 nan 8.230 nan 0.000 0.475 143 G N -1.057 107.811 108.800 0.113 0.000 2.673 143 G HA2 0.485 4.442 3.960 -0.005 0.000 0.292 143 G HA3 0.485 4.442 3.960 -0.005 0.000 0.292 143 G C -2.331 172.797 174.900 0.381 0.000 1.450 143 G CA -0.308 44.979 45.100 0.312 0.000 0.837 143 G HN 0.593 nan 8.290 nan 0.000 0.505 144 c N 0.676 119.482 118.600 0.342 0.000 2.455 144 c HA 0.738 5.305 4.570 -0.005 0.000 0.320 144 c C -0.210 173.941 174.090 0.101 0.000 1.226 144 c CA -0.573 55.818 56.329 0.104 0.000 1.569 144 c CB 0.668 43.071 42.510 -0.179 0.000 2.200 144 c HN 0.795 nan 8.230 nan 0.000 0.491 145 L N 6.503 127.774 121.223 0.079 0.000 2.435 145 L HA 0.508 4.845 4.340 -0.005 0.000 0.253 145 L C -0.459 176.405 176.870 -0.011 0.000 1.087 145 L CA 0.030 54.921 54.840 0.086 0.000 0.950 145 L CB 0.659 42.814 42.059 0.160 0.000 1.304 145 L HN 0.502 nan 8.230 nan 0.000 0.453 146 V N 5.071 124.955 119.914 -0.051 0.000 2.434 146 V HA 0.128 4.245 4.120 -0.005 0.000 0.281 146 V C 0.374 176.456 176.094 -0.021 0.000 1.005 146 V CA 0.195 62.417 62.300 -0.130 0.000 1.089 146 V CB -0.405 31.291 31.823 -0.211 0.000 0.978 146 V HN 0.791 nan 8.190 nan 0.000 0.474 147 K N 3.433 123.784 120.400 -0.081 0.000 2.477 147 K HA 0.771 5.088 4.320 -0.005 0.000 0.255 147 K C 0.432 177.074 176.600 0.070 0.000 0.952 147 K CA -0.381 55.944 56.287 0.064 0.000 0.826 147 K CB 2.177 34.726 32.500 0.082 0.000 1.331 147 K HN 0.769 nan 8.250 nan 0.000 0.437 148 G N 0.878 109.760 108.800 0.137 0.000 2.143 148 G HA2 -0.295 3.663 3.960 -0.005 0.000 0.248 148 G HA3 -0.295 3.663 3.960 -0.005 0.000 0.248 148 G C -0.354 174.619 174.900 0.122 0.000 0.991 148 G CA 0.887 46.039 45.100 0.087 0.000 0.689 148 G HN 0.803 nan 8.290 nan 0.000 0.522 149 Y N -1.332 118.979 120.300 0.018 0.000 2.408 149 Y HA 0.868 5.418 4.550 0.002 0.000 0.324 149 Y C -0.241 175.828 175.900 0.283 0.000 1.302 149 Y CA -2.781 55.307 58.100 -0.019 0.000 1.384 149 Y CB 0.974 39.245 38.460 -0.314 0.000 1.367 149 Y HN 0.735 nan 8.280 nan 0.000 0.525 150 F N 1.360 121.323 119.950 0.023 0.000 2.689 150 F HA 0.418 4.942 4.527 -0.004 0.000 0.314 150 F C -3.221 172.777 175.800 0.330 0.000 1.061 150 F CA -1.594 56.486 58.000 0.132 0.000 1.013 150 F CB 1.303 40.331 39.000 0.047 0.000 1.256 150 F HN 0.529 nan 8.300 nan 0.000 0.480 151 P HA 0.277 nan 4.420 nan 0.000 0.287 151 P C -0.920 176.331 177.300 -0.081 0.000 1.296 151 P CA -0.261 62.362 63.100 -0.794 0.000 0.811 151 P CB 1.389 32.502 31.700 -0.977 0.000 1.211 152 E N 0.235 120.335 120.200 -0.167 0.000 2.409 152 E HA 0.166 4.514 4.350 -0.005 0.000 0.257 152 E C -1.840 174.747 176.600 -0.020 0.000 1.150 152 E CA -0.774 55.584 56.400 -0.069 0.000 0.942 152 E CB -0.120 29.416 29.700 -0.273 0.000 0.979 152 E HN 0.431 nan 8.360 nan 0.000 0.447 153 P HA 0.311 nan 4.420 nan 0.000 0.309 153 P C -1.246 176.123 177.300 0.114 0.000 1.302 153 P CA -0.619 62.526 63.100 0.076 0.000 0.835 153 P CB 1.084 32.783 31.700 -0.001 0.000 1.324 154 V N -3.324 116.583 119.914 -0.011 0.000 2.482 154 V HA 0.519 4.636 4.120 -0.005 0.000 0.295 154 V C -0.393 175.631 176.094 -0.117 0.000 1.026 154 V CA -0.594 61.625 62.300 -0.136 0.000 0.856 154 V CB 0.666 32.199 31.823 -0.484 0.000 1.001 154 V HN 0.496 nan 8.190 nan 0.000 0.424 155 T N 3.018 117.518 114.554 -0.090 0.000 2.723 155 T HA 0.510 4.858 4.350 -0.005 0.000 0.297 155 T C -0.008 174.626 174.700 -0.109 0.000 0.925 155 T CA -0.336 61.717 62.100 -0.078 0.000 1.030 155 T CB 1.049 69.883 68.868 -0.057 0.000 0.905 155 T HN 0.579 nan 8.240 nan 0.000 0.502 156 V N 4.339 124.186 119.914 -0.112 0.000 2.333 156 V HA 0.532 4.649 4.120 -0.005 0.000 0.274 156 V C 0.630 176.637 176.094 -0.144 0.000 1.028 156 V CA -0.410 61.790 62.300 -0.165 0.000 0.851 156 V CB 1.135 32.867 31.823 -0.152 0.000 1.000 156 V HN 1.038 nan 8.190 nan 0.000 0.456 157 T N 4.295 118.728 114.554 -0.203 0.000 2.908 157 T HA 0.638 4.985 4.350 -0.005 0.000 0.290 157 T C -1.559 173.019 174.700 -0.202 0.000 1.034 157 T CA -0.490 61.548 62.100 -0.103 0.000 1.010 157 T CB 1.242 70.082 68.868 -0.047 0.000 1.068 157 T HN 0.496 nan 8.240 nan 0.000 0.481 158 W N 2.864 124.144 121.300 -0.034 0.000 2.417 158 W HA 0.483 5.144 4.660 0.003 0.000 0.315 158 W C 0.310 176.819 176.519 -0.017 0.000 1.045 158 W CA -0.513 56.815 57.345 -0.028 0.000 1.221 158 W CB 0.699 30.136 29.460 -0.038 0.000 1.309 158 W HN 0.818 nan 8.180 nan 0.000 0.453 159 N N 1.932 120.770 118.700 0.231 0.000 2.738 159 N HA -0.229 4.508 4.740 -0.005 0.000 0.249 159 N C -0.001 175.562 175.510 0.088 0.000 1.047 159 N CA 1.470 54.605 53.050 0.142 0.000 0.707 159 N CB -1.730 36.843 38.487 0.143 0.000 0.937 159 N HN 0.472 nan 8.380 nan 0.000 0.545 160 S N -2.277 113.455 115.700 0.054 0.000 3.631 160 S HA -0.102 4.365 4.470 -0.005 0.000 0.366 160 S C 1.490 176.112 174.600 0.037 0.000 0.993 160 S CA 1.746 59.961 58.200 0.025 0.000 1.167 160 S CB -1.609 61.601 63.200 0.017 0.000 0.909 160 S HN 1.630 nan 8.310 nan 0.000 0.478 161 G N -0.188 108.649 108.800 0.060 0.000 2.234 161 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.260 161 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.260 161 G C 1.201 176.132 174.900 0.051 0.000 0.987 161 G CA 1.373 46.506 45.100 0.056 0.000 0.625 161 G HN 1.632 nan 8.290 nan 0.000 0.532 162 S N -0.220 115.512 115.700 0.054 0.000 2.344 162 S HA 0.060 4.527 4.470 -0.005 0.000 0.217 162 S C 1.516 176.138 174.600 0.037 0.000 1.033 162 S CA 1.535 59.759 58.200 0.040 0.000 1.017 162 S CB -0.214 63.012 63.200 0.043 0.000 0.941 162 S HN 1.279 nan 8.310 nan 0.000 0.430 163 L N 3.157 124.414 121.223 0.058 0.000 2.699 163 L HA 0.247 4.584 4.340 -0.005 0.000 0.283 163 L C 1.142 178.016 176.870 0.007 0.000 1.166 163 L CA 0.596 55.452 54.840 0.027 0.000 1.043 163 L CB -0.122 41.967 42.059 0.050 0.000 1.369 163 L HN 0.598 nan 8.230 nan 0.000 0.462 164 S N 0.194 115.879 115.700 -0.025 0.000 2.641 164 S HA -0.030 4.437 4.470 -0.005 0.000 0.239 164 S C 1.858 176.400 174.600 -0.096 0.000 1.081 164 S CA 0.467 58.642 58.200 -0.042 0.000 0.904 164 S CB -0.180 63.006 63.200 -0.023 0.000 0.803 164 S HN 0.539 nan 8.310 nan 0.000 0.510 165 S N 2.218 117.861 115.700 -0.095 0.000 2.414 165 S HA -0.114 4.353 4.470 -0.005 0.000 0.238 165 S C 1.710 176.203 174.600 -0.177 0.000 1.055 165 S CA 1.982 60.113 58.200 -0.115 0.000 1.174 165 S CB -1.357 61.790 63.200 -0.088 0.000 1.087 165 S HN 0.826 nan 8.310 nan 0.000 0.428 166 G N 1.167 109.843 108.800 -0.206 0.000 3.332 166 G HA2 0.378 4.335 3.960 -0.005 0.000 0.242 166 G HA3 0.378 4.335 3.960 -0.005 0.000 0.242 166 G C 0.059 174.735 174.900 -0.374 0.000 1.276 166 G CA -0.145 44.796 45.100 -0.265 0.000 0.988 166 G HN 0.420 nan 8.290 nan 0.000 0.517 167 V N -0.268 119.422 119.914 -0.374 0.000 2.834 167 V HA 0.376 4.493 4.120 -0.005 0.000 0.301 167 V C -0.223 175.587 176.094 -0.474 0.000 1.066 167 V CA -0.475 61.624 62.300 -0.335 0.000 1.052 167 V CB 1.053 32.789 31.823 -0.146 0.000 1.021 167 V HN 0.465 nan 8.190 nan 0.000 0.480 168 H N 0.252 119.221 119.070 -0.169 0.000 3.059 168 H HA 0.302 4.856 4.556 -0.004 0.000 0.302 168 H C -0.644 174.341 175.328 -0.572 0.000 1.264 168 H CA -0.398 55.423 56.048 -0.379 0.000 1.615 168 H CB 1.107 30.630 29.762 -0.398 0.000 1.795 168 H HN 0.703 nan 8.280 nan 0.000 0.556 169 T N 3.571 117.951 114.554 -0.289 0.000 2.806 169 T HA 0.264 4.611 4.350 -0.005 0.000 0.290 169 T C -0.175 174.305 174.700 -0.367 0.000 0.966 169 T CA -0.296 61.670 62.100 -0.223 0.000 1.060 169 T CB 0.321 69.157 68.868 -0.054 0.000 0.927 169 T HN 0.170 nan 8.240 nan 0.000 0.485 170 F N 4.572 124.580 119.950 0.098 0.000 2.421 170 F HA 0.398 4.922 4.527 -0.005 0.000 0.337 170 F C -1.627 174.219 175.800 0.077 0.000 1.105 170 F CA -2.753 55.293 58.000 0.078 0.000 1.049 170 F CB 0.690 39.731 39.000 0.068 0.000 1.139 170 F HN 0.329 nan 8.300 nan 0.000 0.479 171 P HA 0.079 nan 4.420 nan 0.000 0.267 171 P C -0.484 176.924 177.300 0.180 0.000 1.200 171 P CA -0.180 63.011 63.100 0.152 0.000 0.772 171 P CB 0.687 32.464 31.700 0.128 0.000 0.855 172 A N 2.870 125.785 122.820 0.157 0.000 2.521 172 A HA 0.253 4.570 4.320 -0.005 0.000 0.237 172 A C -0.021 177.725 177.584 0.271 0.000 1.087 172 A CA 0.156 52.324 52.037 0.218 0.000 0.777 172 A CB -0.079 18.958 19.000 0.062 0.000 1.035 172 A HN 0.430 nan 8.150 nan 0.000 0.510 173 V N 1.947 122.067 119.914 0.342 0.000 2.612 173 V HA 0.279 4.396 4.120 -0.005 0.000 0.301 173 V C -0.774 175.429 176.094 0.182 0.000 1.059 173 V CA -0.591 61.857 62.300 0.246 0.000 0.886 173 V CB 1.570 33.480 31.823 0.144 0.000 1.007 173 V HN 0.835 nan 8.190 nan 0.000 0.426 174 L N 4.324 125.577 121.223 0.050 0.000 2.397 174 L HA 0.494 4.831 4.340 -0.005 0.000 0.271 174 L C 0.110 176.888 176.870 -0.154 0.000 1.148 174 L CA 0.895 55.572 54.840 -0.271 0.000 0.825 174 L CB 0.874 42.723 42.059 -0.351 0.000 1.117 174 L HN 0.802 nan 8.230 nan 0.000 0.456 175 Q N 2.964 122.645 119.800 -0.199 0.000 3.660 175 Q HA 0.214 4.551 4.340 -0.005 0.000 0.194 175 Q C -0.656 175.253 176.000 -0.152 0.000 0.872 175 Q CA 0.124 55.854 55.803 -0.122 0.000 0.756 175 Q CB 0.698 29.399 28.738 -0.061 0.000 1.443 175 Q HN 0.786 nan 8.270 nan 0.000 0.460 176 S N 2.824 118.421 115.700 -0.171 0.000 4.012 176 S HA -0.146 4.321 4.470 -0.005 0.000 0.494 176 S C 0.365 174.801 174.600 -0.274 0.000 0.810 176 S CA 1.662 59.755 58.200 -0.178 0.000 1.309 176 S CB -1.335 61.792 63.200 -0.122 0.000 0.822 176 S HN 1.138 nan 8.310 nan 0.000 0.644 177 D N -0.711 119.469 120.400 -0.366 0.000 2.729 177 D HA -0.266 4.371 4.640 -0.005 0.000 0.190 177 D C -0.098 175.775 176.300 -0.713 0.000 1.089 177 D CA 2.620 56.260 54.000 -0.599 0.000 1.041 177 D CB -1.243 39.185 40.800 -0.619 0.000 1.112 177 D HN 1.014 nan 8.370 nan 0.000 0.413 178 L N -0.269 120.673 121.223 -0.468 0.000 2.330 178 L HA 0.638 4.975 4.340 -0.005 0.000 0.271 178 L C 0.072 176.708 176.870 -0.391 0.000 1.013 178 L CA -1.156 53.481 54.840 -0.340 0.000 0.816 178 L CB 1.387 43.354 42.059 -0.154 0.000 1.287 178 L HN -0.083 nan 8.230 nan 0.000 0.435 179 Y N -0.729 119.422 120.300 -0.249 0.000 2.593 179 Y HA 0.722 5.270 4.550 -0.004 0.000 0.330 179 Y C 0.145 176.045 175.900 0.001 0.000 1.223 179 Y CA -0.871 57.124 58.100 -0.174 0.000 1.350 179 Y CB 1.672 39.937 38.460 -0.325 0.000 1.499 179 Y HN 0.383 nan 8.280 nan 0.000 0.554 180 T N 2.037 116.793 114.554 0.338 0.000 3.293 180 T HA 0.414 4.761 4.350 -0.005 0.000 0.320 180 T C -1.308 173.576 174.700 0.307 0.000 0.995 180 T CA -0.596 61.685 62.100 0.300 0.000 1.041 180 T CB 0.880 69.852 68.868 0.174 0.000 1.058 180 T HN 0.587 nan 8.240 nan 0.000 0.453 181 L N 2.644 124.050 121.223 0.305 0.000 2.299 181 L HA 0.980 5.317 4.340 -0.005 0.000 0.268 181 L C -0.718 176.261 176.870 0.183 0.000 1.012 181 L CA -0.375 54.603 54.840 0.230 0.000 0.816 181 L CB 1.884 44.038 42.059 0.158 0.000 1.355 181 L HN 0.789 nan 8.230 nan 0.000 0.457 182 S N 0.361 116.199 115.700 0.230 0.000 2.542 182 S HA 0.565 5.032 4.470 -0.005 0.000 0.276 182 S C -1.097 173.721 174.600 0.364 0.000 1.148 182 S CA -0.675 57.678 58.200 0.255 0.000 0.886 182 S CB 1.262 64.603 63.200 0.236 0.000 1.109 182 S HN 0.786 nan 8.310 nan 0.000 0.458 183 S N 0.904 116.791 115.700 0.310 0.000 2.599 183 S HA 0.903 5.370 4.470 -0.005 0.000 0.294 183 S C -1.084 173.798 174.600 0.470 0.000 1.094 183 S CA -0.158 58.259 58.200 0.362 0.000 0.931 183 S CB 1.515 64.915 63.200 0.334 0.000 1.093 183 S HN 1.815 nan 8.310 nan 0.000 0.488 184 S N 1.912 117.835 115.700 0.372 0.000 2.737 184 S HA 0.455 4.922 4.470 -0.005 0.000 0.269 184 S C -0.845 173.668 174.600 -0.145 0.000 1.150 184 S CA -0.663 57.651 58.200 0.190 0.000 1.077 184 S CB 0.728 64.074 63.200 0.243 0.000 1.075 184 S HN 0.741 nan 8.310 nan 0.000 0.476 185 V N 3.344 122.843 119.914 -0.692 0.000 2.607 185 V HA 0.701 4.818 4.120 -0.005 0.000 0.289 185 V C -0.425 175.338 176.094 -0.552 0.000 1.053 185 V CA 0.351 62.099 62.300 -0.919 0.000 0.996 185 V CB 1.549 32.329 31.823 -1.737 0.000 0.995 185 V HN 1.018 nan 8.190 nan 0.000 0.476 186 T N 6.713 121.047 114.554 -0.367 0.000 2.833 186 T HA 0.541 4.888 4.350 -0.005 0.000 0.297 186 T C -0.465 174.112 174.700 -0.205 0.000 1.015 186 T CA -0.223 61.732 62.100 -0.241 0.000 0.963 186 T CB 1.109 69.899 68.868 -0.130 0.000 0.955 186 T HN 0.975 nan 8.240 nan 0.000 0.449 187 V N 1.990 121.790 119.914 -0.190 0.000 3.019 187 V HA 0.825 4.943 4.120 -0.005 0.000 0.317 187 V C -3.036 173.033 176.094 -0.040 0.000 1.094 187 V CA -3.407 58.827 62.300 -0.110 0.000 1.000 187 V CB 1.646 33.412 31.823 -0.094 0.000 1.060 187 V HN 0.415 nan 8.190 nan 0.000 0.443 188 P HA 0.203 nan 4.420 nan 0.000 0.269 188 P C 0.889 178.232 177.300 0.071 0.000 1.209 188 P CA 0.408 63.523 63.100 0.024 0.000 0.776 188 P CB 0.870 32.583 31.700 0.022 0.000 0.876 189 S N 0.991 116.736 115.700 0.075 0.000 2.383 189 S HA -0.187 4.280 4.470 -0.005 0.000 0.229 189 S C 1.672 176.336 174.600 0.107 0.000 1.030 189 S CA 1.676 59.946 58.200 0.116 0.000 1.002 189 S CB -1.419 61.830 63.200 0.082 0.000 0.829 189 S HN 0.572 nan 8.310 nan 0.000 0.467 190 S N 1.569 117.310 115.700 0.067 0.000 2.595 190 S HA -0.014 4.453 4.470 -0.005 0.000 0.235 190 S C 1.311 175.944 174.600 0.055 0.000 0.974 190 S CA 0.866 59.094 58.200 0.047 0.000 0.942 190 S CB -0.901 62.317 63.200 0.031 0.000 0.766 190 S HN 0.795 nan 8.310 nan 0.000 0.536 191 T N -4.397 110.213 114.554 0.094 0.000 3.111 191 T HA 0.369 4.716 4.350 -0.005 0.000 0.284 191 T C -0.659 174.159 174.700 0.196 0.000 0.983 191 T CA -0.698 61.466 62.100 0.106 0.000 0.900 191 T CB -0.383 68.534 68.868 0.083 0.000 1.132 191 T HN 0.535 nan 8.240 nan 0.000 0.531 192 W N 1.696 122.995 121.300 -0.002 0.000 3.615 192 W HA 0.518 5.172 4.660 -0.010 0.000 0.319 192 W C -2.978 173.546 176.519 0.008 0.000 1.172 192 W CA -1.810 55.538 57.345 0.005 0.000 1.240 192 W CB 1.620 31.081 29.460 0.001 0.000 1.313 192 W HN -0.177 nan 8.180 nan 0.000 0.487 193 P HA -0.050 nan 4.420 nan 0.000 0.242 193 P C 1.308 178.427 177.300 -0.302 0.000 1.197 193 P CA 1.131 63.701 63.100 -0.884 0.000 0.765 193 P CB 0.433 31.624 31.700 -0.848 0.000 0.936 194 S N -0.634 114.971 115.700 -0.159 0.000 2.378 194 S HA -0.199 4.268 4.470 -0.005 0.000 0.229 194 S C 1.095 175.682 174.600 -0.021 0.000 1.052 194 S CA 1.481 59.644 58.200 -0.063 0.000 1.084 194 S CB -0.394 62.797 63.200 -0.015 0.000 0.950 194 S HN 0.312 nan 8.310 nan 0.000 0.440 195 E N -0.092 120.128 120.200 0.033 0.000 2.405 195 E HA 0.505 4.852 4.350 -0.005 0.000 0.249 195 E C -0.794 175.881 176.600 0.125 0.000 1.028 195 E CA -0.413 56.030 56.400 0.072 0.000 0.897 195 E CB 1.174 30.928 29.700 0.090 0.000 1.262 195 E HN 0.029 nan 8.360 nan 0.000 0.442 196 T N 0.215 114.851 114.554 0.136 0.000 2.829 196 T HA 0.569 4.916 4.350 -0.005 0.000 0.282 196 T C -1.025 173.808 174.700 0.222 0.000 0.990 196 T CA -0.597 61.612 62.100 0.182 0.000 1.028 196 T CB 0.926 69.868 68.868 0.123 0.000 0.951 196 T HN 0.159 nan 8.240 nan 0.000 0.460 197 V N 3.484 123.575 119.914 0.295 0.000 2.398 197 V HA 0.376 4.493 4.120 -0.005 0.000 0.282 197 V C -0.035 176.263 176.094 0.340 0.000 1.014 197 V CA -0.687 61.785 62.300 0.287 0.000 0.838 197 V CB 1.685 33.622 31.823 0.191 0.000 1.018 197 V HN 0.964 nan 8.190 nan 0.000 0.432 198 T N 4.127 118.856 114.554 0.291 0.000 2.794 198 T HA 0.368 4.715 4.350 -0.005 0.000 0.280 198 T C -0.135 174.581 174.700 0.026 0.000 0.987 198 T CA -0.271 61.926 62.100 0.161 0.000 0.993 198 T CB 0.997 69.911 68.868 0.077 0.000 0.939 198 T HN 0.904 nan 8.240 nan 0.000 0.449 199 c N 4.783 123.154 118.600 -0.381 0.000 2.273 199 c HA 0.747 5.314 4.570 -0.005 0.000 0.328 199 c C -0.296 173.485 174.090 -0.515 0.000 1.275 199 c CA -1.265 54.434 56.329 -1.050 0.000 1.704 199 c CB -1.264 40.166 42.510 -1.800 0.000 2.326 199 c HN 0.877 nan 8.230 nan 0.000 0.517 200 N N 3.541 121.997 118.700 -0.406 0.000 2.476 200 N HA 0.522 5.259 4.740 -0.005 0.000 0.257 200 N C -0.992 174.374 175.510 -0.240 0.000 0.970 200 N CA -0.595 52.313 53.050 -0.237 0.000 0.938 200 N CB 1.593 39.996 38.487 -0.140 0.000 1.144 200 N HN 0.553 nan 8.380 nan 0.000 0.500 201 V N 0.974 120.761 119.914 -0.211 0.000 2.383 201 V HA 0.716 4.833 4.120 -0.005 0.000 0.275 201 V C 0.096 176.111 176.094 -0.132 0.000 1.036 201 V CA -0.785 61.398 62.300 -0.195 0.000 0.889 201 V CB 0.765 32.457 31.823 -0.218 0.000 0.985 201 V HN 0.865 nan 8.190 nan 0.000 0.459 202 A N 3.957 126.709 122.820 -0.113 0.000 2.303 202 A HA 0.585 4.902 4.320 -0.005 0.000 0.320 202 A C -0.346 177.223 177.584 -0.025 0.000 1.192 202 A CA -0.459 51.541 52.037 -0.063 0.000 0.821 202 A CB 0.414 19.378 19.000 -0.060 0.000 1.188 202 A HN 0.966 nan 8.150 nan 0.000 0.492 203 H N 6.085 125.088 119.070 -0.112 0.000 2.530 203 H HA 0.243 4.794 4.556 -0.009 0.000 0.246 203 H C -1.968 173.333 175.328 -0.045 0.000 1.346 203 H CA -1.823 54.170 56.048 -0.092 0.000 1.424 203 H CB 1.471 31.183 29.762 -0.083 0.000 1.445 203 H HN 0.531 nan 8.280 nan 0.000 0.511 204 P HA -0.192 nan 4.420 nan 0.000 0.216 204 P C 1.339 178.465 177.300 -0.290 0.000 1.150 204 P CA 1.485 64.460 63.100 -0.209 0.000 0.843 204 P CB 0.208 31.821 31.700 -0.146 0.000 0.787 205 A N 0.441 122.970 122.820 -0.486 0.000 2.131 205 A HA -0.113 4.204 4.320 -0.005 0.000 0.220 205 A C 1.977 179.403 177.584 -0.264 0.000 1.158 205 A CA 2.021 53.833 52.037 -0.375 0.000 0.665 205 A CB -1.093 17.675 19.000 -0.388 0.000 0.795 205 A HN 0.469 nan 8.150 nan 0.000 0.460 206 S N -2.698 112.834 115.700 -0.281 0.000 2.952 206 S HA 0.323 4.790 4.470 -0.005 0.000 0.251 206 S C 0.356 174.944 174.600 -0.020 0.000 1.021 206 S CA 0.685 58.855 58.200 -0.050 0.000 1.067 206 S CB -0.486 62.790 63.200 0.127 0.000 1.002 206 S HN 0.674 nan 8.310 nan 0.000 0.574 207 S N 1.241 116.903 115.700 -0.063 0.000 3.486 207 S HA -0.138 4.329 4.470 -0.005 0.000 0.371 207 S C 0.154 174.749 174.600 -0.009 0.000 1.001 207 S CA 1.235 59.413 58.200 -0.036 0.000 1.164 207 S CB -2.120 61.065 63.200 -0.026 0.000 0.911 207 S HN 0.823 nan 8.310 nan 0.000 0.472 208 T N 2.239 116.799 114.554 0.010 0.000 2.794 208 T HA 0.496 4.844 4.350 -0.005 0.000 0.280 208 T C -0.048 174.656 174.700 0.007 0.000 0.987 208 T CA -0.659 61.459 62.100 0.029 0.000 0.993 208 T CB 1.384 70.302 68.868 0.084 0.000 0.939 208 T HN 0.208 nan 8.240 nan 0.000 0.449 209 K N 2.444 122.837 120.400 -0.012 0.000 2.579 209 K HA 0.560 4.877 4.320 -0.005 0.000 0.250 209 K C -1.257 175.319 176.600 -0.041 0.000 0.952 209 K CA -0.710 55.557 56.287 -0.033 0.000 0.857 209 K CB 2.163 34.643 32.500 -0.032 0.000 1.123 209 K HN 0.281 nan 8.250 nan 0.000 0.433 210 V N 2.426 122.303 119.914 -0.062 0.000 2.472 210 V HA 0.224 4.341 4.120 -0.005 0.000 0.290 210 V C -0.713 175.329 176.094 -0.086 0.000 1.037 210 V CA -0.533 61.726 62.300 -0.068 0.000 0.908 210 V CB 1.695 33.465 31.823 -0.087 0.000 0.985 210 V HN 0.680 nan 8.190 nan 0.000 0.454 211 D N 3.632 123.993 120.400 -0.065 0.000 2.471 211 D HA 0.400 5.037 4.640 -0.005 0.000 0.245 211 D C -0.439 175.829 176.300 -0.052 0.000 1.116 211 D CA -0.471 53.487 54.000 -0.069 0.000 0.853 211 D CB 1.083 41.857 40.800 -0.043 0.000 1.123 211 D HN 0.199 nan 8.370 nan 0.000 0.540 212 K N 2.020 122.372 120.400 -0.080 0.000 2.182 212 K HA 0.425 4.742 4.320 -0.005 0.000 0.262 212 K C -0.538 176.060 176.600 -0.003 0.000 0.957 212 K CA -0.734 55.529 56.287 -0.040 0.000 0.842 212 K CB 1.983 34.444 32.500 -0.063 0.000 1.099 212 K HN 0.253 nan 8.250 nan 0.000 0.438 213 K N 4.222 124.656 120.400 0.055 0.000 2.235 213 K HA 0.355 4.672 4.320 -0.005 0.000 0.266 213 K C 0.188 176.882 176.600 0.156 0.000 0.980 213 K CA -0.564 55.791 56.287 0.113 0.000 0.849 213 K CB 0.604 33.164 32.500 0.100 0.000 1.098 213 K HN 0.580 nan 8.250 nan 0.000 0.445 214 I N 0.000 120.710 120.570 0.233 0.000 2.984 214 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 214 I CA 0.000 61.459 61.300 0.265 0.000 1.566 214 I CB 0.000 38.135 38.000 0.225 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494