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 2uua_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.879 174.900 -0.036 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 N N 0.912 119.583 118.700 -0.047 0.000 2.471 3 N HA 0.061 4.801 4.740 -0.000 0.000 0.264 3 N C -0.887 174.574 175.510 -0.083 0.000 1.493 3 N CA -0.476 52.538 53.050 -0.060 0.000 0.932 3 N CB 0.733 39.190 38.487 -0.051 0.000 1.405 3 N HN 0.415 nan 8.380 nan 0.000 0.505 4 K N 1.283 121.629 120.400 -0.090 0.000 2.507 4 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 4 K C -0.203 176.314 176.600 -0.140 0.000 0.943 4 K CA -0.714 55.503 56.287 -0.118 0.000 0.808 4 K CB 1.933 34.376 32.500 -0.094 0.000 1.142 4 K HN 0.128 nan 8.250 nan 0.000 0.426 5 I N -0.068 120.385 120.570 -0.194 0.000 2.813 5 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 5 I C 0.521 176.552 176.117 -0.144 0.000 1.196 5 I CA -0.132 61.064 61.300 -0.173 0.000 1.421 5 I CB -0.059 37.787 38.000 -0.257 0.000 1.365 5 I HN 0.510 nan 8.210 nan 0.000 0.591 6 H N 6.957 125.906 119.070 -0.203 0.000 3.107 6 H HA 0.089 4.645 4.556 -0.000 0.000 0.301 6 H C -1.526 173.675 175.328 -0.212 0.000 0.981 6 H CA -0.888 54.972 56.048 -0.313 0.000 1.443 6 H CB 0.826 30.429 29.762 -0.265 0.000 1.479 6 H HN 0.501 nan 8.280 nan 0.000 0.564 7 P HA -0.161 nan 4.420 nan 0.000 0.228 7 P C 0.875 178.271 177.300 0.161 0.000 1.151 7 P CA 1.190 64.327 63.100 0.061 0.000 0.770 7 P CB 0.393 32.141 31.700 0.081 0.000 0.786 8 I N -0.164 120.563 120.570 0.262 0.000 2.405 8 I HA 0.011 4.181 4.170 -0.000 0.000 0.236 8 I C 2.774 178.857 176.117 -0.058 0.000 1.071 8 I CA 1.190 62.556 61.300 0.110 0.000 1.398 8 I CB -1.339 36.715 38.000 0.089 0.000 1.162 8 I HN -0.079 nan 8.210 nan 0.000 0.432 9 G N 1.004 109.715 108.800 -0.149 0.000 2.550 9 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.222 9 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.222 9 G C 1.602 176.471 174.900 -0.051 0.000 1.113 9 G CA 0.953 45.948 45.100 -0.175 0.000 0.748 9 G HN 0.319 nan 8.290 nan 0.000 0.585 10 F N 0.724 120.606 119.950 -0.114 0.000 2.325 10 F HA 0.221 4.748 4.527 -0.000 0.000 0.299 10 F C 2.445 178.183 175.800 -0.104 0.000 1.090 10 F CA 0.716 58.656 58.000 -0.099 0.000 1.392 10 F CB 0.139 39.092 39.000 -0.080 0.000 1.053 10 F HN 0.038 nan 8.300 nan 0.000 0.521 11 R N -0.679 119.687 120.500 -0.223 0.000 2.437 11 R HA 0.213 4.553 4.340 -0.000 0.000 0.257 11 R C 2.047 178.163 176.300 -0.306 0.000 0.927 11 R CA -0.095 55.818 56.100 -0.312 0.000 1.078 11 R CB 0.035 30.233 30.300 -0.170 0.000 1.161 11 R HN 0.286 nan 8.270 nan 0.000 0.529 12 L N -0.153 120.843 121.223 -0.379 0.000 2.085 12 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 12 L C 2.232 178.730 176.870 -0.622 0.000 1.080 12 L CA 1.874 56.321 54.840 -0.656 0.000 0.776 12 L CB -0.675 40.845 42.059 -0.899 0.000 0.891 12 L HN 0.421 nan 8.230 nan 0.000 0.437 13 G N -0.175 108.406 108.800 -0.365 0.000 2.484 13 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 13 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 13 G C 1.041 175.877 174.900 -0.107 0.000 1.219 13 G CA 0.563 45.573 45.100 -0.151 0.000 0.791 13 G HN 0.078 nan 8.290 nan 0.000 0.550 14 I N 0.255 120.738 120.570 -0.146 0.000 4.248 14 I HA 0.128 4.298 4.170 -0.000 0.000 0.223 14 I C 2.658 178.720 176.117 -0.092 0.000 1.538 14 I CA 0.918 62.161 61.300 -0.095 0.000 0.932 14 I CB -0.545 37.394 38.000 -0.102 0.000 1.749 14 I HN 0.430 nan 8.210 nan 0.000 0.762 15 T N 0.369 114.890 114.554 -0.056 0.000 3.388 15 T HA -0.348 4.002 4.350 -0.000 0.000 0.228 15 T C 1.027 175.704 174.700 -0.039 0.000 1.054 15 T CA 2.028 64.110 62.100 -0.030 0.000 1.179 15 T CB -0.673 68.191 68.868 -0.007 0.000 0.831 15 T HN 0.557 nan 8.240 nan 0.000 0.547 16 R N 1.720 122.170 120.500 -0.084 0.000 2.674 16 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 16 R C -0.783 175.434 176.300 -0.138 0.000 1.016 16 R CA -0.624 55.418 56.100 -0.097 0.000 1.062 16 R CB 1.143 31.370 30.300 -0.121 0.000 1.142 16 R HN 0.488 nan 8.270 nan 0.000 0.517 17 D N 0.468 120.806 120.400 -0.103 0.000 2.523 17 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 17 D C -0.573 175.711 176.300 -0.027 0.000 1.094 17 D CA -0.466 53.521 54.000 -0.023 0.000 0.942 17 D CB 0.955 41.817 40.800 0.103 0.000 1.447 17 D HN 0.330 nan 8.370 nan 0.000 0.479 18 W N 0.818 122.097 121.300 -0.034 0.000 2.126 18 W HA 0.117 4.777 4.660 -0.000 0.000 0.346 18 W C 1.012 177.516 176.519 -0.025 0.000 1.279 18 W CA -0.159 57.157 57.345 -0.049 0.000 1.259 18 W CB 0.591 29.999 29.460 -0.087 0.000 1.133 18 W HN 0.457 nan 8.180 nan 0.000 0.592 19 E N 0.308 120.636 120.200 0.214 0.000 2.465 19 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 19 E C -0.428 176.263 176.600 0.151 0.000 1.028 19 E CA 0.172 56.663 56.400 0.151 0.000 0.899 19 E CB 0.426 30.191 29.700 0.108 0.000 1.032 19 E HN 0.106 nan 8.360 nan 0.000 0.468 20 S N 1.268 117.036 115.700 0.113 0.000 2.548 20 S HA 0.115 4.585 4.470 -0.000 0.000 0.168 20 S C -0.817 173.607 174.600 -0.294 0.000 1.068 20 S CA -0.780 57.425 58.200 0.008 0.000 1.129 20 S CB 0.328 63.490 63.200 -0.064 0.000 1.435 20 S HN 0.178 nan 8.310 nan 0.000 0.410 21 R N 2.823 123.293 120.500 -0.051 0.000 2.205 21 R HA 0.521 4.861 4.340 -0.000 0.000 0.342 21 R C -0.766 175.574 176.300 0.066 0.000 1.058 21 R CA -0.542 55.485 56.100 -0.122 0.000 0.904 21 R CB -0.020 30.278 30.300 -0.003 0.000 1.089 21 R HN 0.699 nan 8.270 nan 0.000 0.471 22 W N 2.766 123.996 121.300 -0.118 0.000 4.357 22 W HA 0.141 4.801 4.660 -0.000 0.000 0.273 22 W C -2.029 174.427 176.519 -0.104 0.000 1.282 22 W CA -1.568 55.727 57.345 -0.084 0.000 1.334 22 W CB -0.644 28.762 29.460 -0.089 0.000 1.166 22 W HN 0.497 nan 8.180 nan 0.000 0.494 23 Y N 3.538 123.945 120.300 0.178 0.000 2.330 23 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 23 Y C -0.011 176.032 175.900 0.238 0.000 1.278 23 Y CA 1.379 59.552 58.100 0.122 0.000 1.453 23 Y CB 1.024 39.520 38.460 0.061 0.000 1.342 23 Y HN 0.720 nan 8.280 nan 0.000 0.590 24 A N 2.148 124.520 122.820 -0.746 0.000 2.586 24 A HA 0.625 4.945 4.320 -0.000 0.000 0.291 24 A C -0.951 176.364 177.584 -0.448 0.000 1.062 24 A CA -0.362 51.529 52.037 -0.243 0.000 0.666 24 A CB 0.446 19.501 19.000 0.093 0.000 1.281 24 A HN 1.174 nan 8.150 nan 0.000 0.421 25 G N -0.559 108.244 108.800 0.005 0.000 2.471 25 G HA2 0.498 4.458 3.960 -0.000 0.000 0.332 25 G HA3 0.498 4.458 3.960 -0.000 0.000 0.332 25 G C 0.622 175.570 174.900 0.080 0.000 1.176 25 G CA -0.009 45.128 45.100 0.062 0.000 0.949 25 G HN 1.252 nan 8.290 nan 0.000 0.488 26 K N -0.371 120.055 120.400 0.044 0.000 2.444 26 K HA -0.150 4.170 4.320 -0.000 0.000 0.200 26 K C 1.349 177.980 176.600 0.052 0.000 1.045 26 K CA 1.510 57.809 56.287 0.020 0.000 0.934 26 K CB -0.044 32.457 32.500 0.002 0.000 0.756 26 K HN 0.443 nan 8.250 nan 0.000 0.477 27 K N -0.185 120.271 120.400 0.093 0.000 2.308 27 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 27 K C 1.568 178.300 176.600 0.219 0.000 1.049 27 K CA 0.712 57.074 56.287 0.125 0.000 0.991 27 K CB 0.356 32.921 32.500 0.108 0.000 0.836 27 K HN 0.216 nan 8.250 nan 0.000 0.500 28 Q N -0.794 119.142 119.800 0.227 0.000 2.471 28 Q HA 0.073 4.413 4.340 -0.000 0.000 0.241 28 Q C 1.459 177.622 176.000 0.272 0.000 0.886 28 Q CA 0.044 56.051 55.803 0.341 0.000 0.953 28 Q CB -0.501 28.348 28.738 0.185 0.000 1.108 28 Q HN 0.206 nan 8.270 nan 0.000 0.575 29 Y N 3.326 123.687 120.300 0.101 0.000 2.100 29 Y HA -0.463 4.087 4.550 -0.000 0.000 0.267 29 Y C 2.310 178.277 175.900 0.112 0.000 1.250 29 Y CA 2.671 60.861 58.100 0.150 0.000 1.105 29 Y CB 0.028 38.508 38.460 0.034 0.000 0.924 29 Y HN 0.158 nan 8.280 nan 0.000 0.508 30 R N -0.984 119.662 120.500 0.243 0.000 2.081 30 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 30 R C 1.866 178.164 176.300 -0.004 0.000 1.131 30 R CA 1.847 57.983 56.100 0.061 0.000 0.960 30 R CB -1.144 29.052 30.300 -0.175 0.000 0.856 30 R HN 0.469 nan 8.270 nan 0.000 0.436 31 H N 1.468 120.609 119.070 0.118 0.000 2.293 31 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 31 H C 2.380 177.718 175.328 0.017 0.000 1.082 31 H CA 1.649 57.727 56.048 0.051 0.000 1.308 31 H CB -0.339 29.433 29.762 0.017 0.000 1.375 31 H HN 0.185 nan 8.280 nan 0.000 0.495 32 L N 0.309 121.589 121.223 0.094 0.000 2.187 32 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 32 L C 2.585 179.468 176.870 0.022 0.000 1.100 32 L CA 0.542 55.284 54.840 -0.164 0.000 0.765 32 L CB -0.360 41.329 42.059 -0.617 0.000 0.904 32 L HN 0.108 nan 8.230 nan 0.000 0.437 33 L N -0.383 120.986 121.223 0.243 0.000 2.034 33 L HA -0.141 4.199 4.340 -0.000 0.000 0.203 33 L C 2.242 179.216 176.870 0.173 0.000 1.074 33 L CA 1.211 56.231 54.840 0.301 0.000 0.748 33 L CB -0.538 41.706 42.059 0.309 0.000 0.905 33 L HN 0.109 nan 8.230 nan 0.000 0.439 34 L N -0.083 121.218 121.223 0.130 0.000 2.197 34 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 34 L C 2.156 179.072 176.870 0.077 0.000 1.095 34 L CA 2.268 57.163 54.840 0.093 0.000 0.764 34 L CB -0.838 41.272 42.059 0.085 0.000 0.897 34 L HN 0.628 nan 8.230 nan 0.000 0.436 35 E N -0.088 120.152 120.200 0.067 0.000 2.005 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 35 E C 1.727 178.353 176.600 0.045 0.000 0.987 35 E CA 1.411 57.829 56.400 0.031 0.000 0.814 35 E CB 0.007 29.694 29.700 -0.022 0.000 0.772 35 E HN 0.403 nan 8.360 nan 0.000 0.453 36 D N 0.162 120.604 120.400 0.071 0.000 2.200 36 D HA -0.238 4.402 4.640 -0.000 0.000 0.192 36 D C 1.984 178.339 176.300 0.092 0.000 1.008 36 D CA 1.366 55.430 54.000 0.107 0.000 0.872 36 D CB -0.314 40.614 40.800 0.213 0.000 0.923 36 D HN 0.135 nan 8.370 nan 0.000 0.447 37 Q N 0.141 119.996 119.800 0.091 0.000 2.020 37 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 37 Q C 2.183 178.216 176.000 0.054 0.000 0.982 37 Q CA 1.330 57.176 55.803 0.073 0.000 0.838 37 Q CB -0.093 28.687 28.738 0.071 0.000 0.899 37 Q HN 0.250 nan 8.270 nan 0.000 0.423 38 R N -0.369 120.159 120.500 0.047 0.000 2.091 38 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 38 R C 2.333 178.652 176.300 0.030 0.000 1.136 38 R CA 1.435 57.555 56.100 0.034 0.000 0.959 38 R CB -0.509 29.808 30.300 0.029 0.000 0.856 38 R HN 0.307 nan 8.270 nan 0.000 0.437 39 I N 0.610 121.199 120.570 0.032 0.000 2.058 39 I HA -0.338 3.832 4.170 -0.000 0.000 0.235 39 I C 2.329 178.466 176.117 0.035 0.000 1.053 39 I CA 1.539 62.856 61.300 0.028 0.000 1.313 39 I CB -0.288 37.730 38.000 0.030 0.000 1.039 39 I HN 0.160 nan 8.210 nan 0.000 0.396 40 R N 0.729 121.257 120.500 0.047 0.000 2.261 40 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 40 R C 2.197 178.520 176.300 0.039 0.000 1.141 40 R CA 0.950 57.079 56.100 0.048 0.000 1.001 40 R CB -0.658 29.678 30.300 0.060 0.000 0.866 40 R HN 0.552 nan 8.270 nan 0.000 0.468 41 G N 1.337 110.158 108.800 0.034 0.000 2.511 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 41 G C 1.154 176.068 174.900 0.024 0.000 1.218 41 G CA 0.544 45.661 45.100 0.027 0.000 0.788 41 G HN 0.060 nan 8.290 nan 0.000 0.560 42 L N 0.336 121.573 121.223 0.024 0.000 2.023 42 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 42 L C 2.796 179.684 176.870 0.029 0.000 1.073 42 L CA 0.601 55.455 54.840 0.023 0.000 0.745 42 L CB -0.954 41.116 42.059 0.019 0.000 0.900 42 L HN 0.058 nan 8.230 nan 0.000 0.435 43 L N -0.074 121.167 121.223 0.029 0.000 2.171 43 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 43 L C 2.360 179.256 176.870 0.043 0.000 1.084 43 L CA 1.917 56.777 54.840 0.034 0.000 0.771 43 L CB -0.863 41.217 42.059 0.035 0.000 0.890 43 L HN 0.527 nan 8.230 nan 0.000 0.437 44 E N -1.156 119.067 120.200 0.039 0.000 2.251 44 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 44 E C 1.803 178.422 176.600 0.032 0.000 0.964 44 E CA 0.072 56.494 56.400 0.036 0.000 0.868 44 E CB 0.179 29.892 29.700 0.020 0.000 0.828 44 E HN 0.435 nan 8.360 nan 0.000 0.481 45 K N 0.499 120.916 120.400 0.028 0.000 2.459 45 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 45 K C 1.377 178.015 176.600 0.063 0.000 1.030 45 K CA 0.526 56.832 56.287 0.031 0.000 1.026 45 K CB 0.398 32.909 32.500 0.018 0.000 0.809 45 K HN 0.020 nan 8.250 nan 0.000 0.504 46 E N 0.253 120.491 120.200 0.065 0.000 2.192 46 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 46 E C 1.235 177.883 176.600 0.081 0.000 0.922 46 E CA 0.449 56.887 56.400 0.064 0.000 0.924 46 E CB -0.057 29.667 29.700 0.040 0.000 0.911 46 E HN 0.035 nan 8.360 nan 0.000 0.478 47 L N 2.123 123.393 121.223 0.078 0.000 2.737 47 L HA -0.038 4.301 4.340 -0.000 0.000 0.246 47 L C 1.749 178.699 176.870 0.133 0.000 1.153 47 L CA 0.411 55.297 54.840 0.077 0.000 0.920 47 L CB -1.199 40.895 42.059 0.059 0.000 1.090 47 L HN 0.115 nan 8.230 nan 0.000 0.430 48 Y N 0.657 120.957 120.300 0.000 0.000 2.128 48 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 48 Y C 2.503 178.398 175.900 -0.008 0.000 1.154 48 Y CA 1.319 59.416 58.100 -0.004 0.000 1.149 48 Y CB -0.477 37.978 38.460 -0.007 0.000 0.976 48 Y HN 0.246 nan 8.280 nan 0.000 0.505 49 S N 0.513 116.138 115.700 -0.126 0.000 2.380 49 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 49 S C 2.295 176.806 174.600 -0.148 0.000 1.043 49 S CA 1.460 59.526 58.200 -0.224 0.000 1.038 49 S CB -0.885 62.249 63.200 -0.109 0.000 0.872 49 S HN 0.637 nan 8.310 nan 0.000 0.456 50 A N 0.562 123.350 122.820 -0.054 0.000 1.929 50 A HA 0.417 4.737 4.320 -0.000 0.000 0.216 50 A C 1.521 179.098 177.584 -0.012 0.000 1.176 50 A CA 0.979 53.002 52.037 -0.024 0.000 0.628 50 A CB -0.932 18.072 19.000 0.006 0.000 0.816 50 A HN 1.254 nan 8.150 nan 0.000 0.444 51 G N 0.056 108.872 108.800 0.026 0.000 2.734 51 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.277 51 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.277 51 G C -0.101 174.852 174.900 0.088 0.000 1.099 51 G CA -0.077 45.070 45.100 0.078 0.000 1.218 51 G HN 1.509 nan 8.290 nan 0.000 0.554 52 L N -0.116 121.174 121.223 0.111 0.000 2.456 52 L HA 0.699 5.039 4.340 -0.000 0.000 0.277 52 L C 1.204 178.129 176.870 0.091 0.000 1.124 52 L CA -0.061 54.836 54.840 0.095 0.000 0.880 52 L CB 0.606 42.719 42.059 0.089 0.000 1.192 52 L HN 0.502 nan 8.230 nan 0.000 0.463 53 A N 5.548 128.424 122.820 0.093 0.000 1.819 53 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 53 A C 1.359 178.994 177.584 0.086 0.000 1.226 53 A CA 0.827 52.907 52.037 0.072 0.000 0.608 53 A CB -0.088 18.946 19.000 0.057 0.000 0.877 53 A HN 0.869 nan 8.150 nan 0.000 0.452 54 R N -1.688 118.890 120.500 0.130 0.000 2.832 54 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 54 R C -2.058 174.382 176.300 0.234 0.000 0.996 54 R CA -0.434 55.759 56.100 0.154 0.000 0.977 54 R CB 1.956 32.313 30.300 0.094 0.000 1.168 54 R HN 0.158 nan 8.270 nan 0.000 0.482 55 V N 3.556 123.580 119.914 0.183 0.000 2.516 55 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 55 V C -1.204 174.978 176.094 0.146 0.000 0.992 55 V CA -0.830 61.556 62.300 0.144 0.000 0.857 55 V CB 1.129 33.010 31.823 0.096 0.000 1.047 55 V HN 0.823 nan 8.190 nan 0.000 0.455 56 D N 3.507 124.010 120.400 0.172 0.000 2.398 56 D HA 0.657 5.297 4.640 -0.000 0.000 0.247 56 D C -0.158 176.225 176.300 0.139 0.000 1.227 56 D CA 0.007 54.106 54.000 0.165 0.000 0.980 56 D CB 1.231 42.148 40.800 0.196 0.000 1.106 56 D HN 0.341 nan 8.370 nan 0.000 0.493 57 I N 0.074 120.748 120.570 0.173 0.000 2.667 57 I HA 0.136 4.306 4.170 -0.000 0.000 0.288 57 I C -0.939 175.332 176.117 0.256 0.000 1.267 57 I CA -0.525 60.886 61.300 0.184 0.000 1.055 57 I CB 1.796 39.929 38.000 0.221 0.000 1.294 57 I HN 0.175 nan 8.210 nan 0.000 0.429 58 E N 5.884 126.180 120.200 0.160 0.000 2.212 58 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 58 E C -1.001 175.632 176.600 0.055 0.000 0.902 58 E CA -0.935 55.562 56.400 0.162 0.000 0.779 58 E CB 2.634 32.397 29.700 0.104 0.000 1.172 58 E HN 0.397 nan 8.360 nan 0.000 0.409 59 R N 0.698 121.225 120.500 0.044 0.000 2.837 59 R HA 0.701 5.041 4.340 -0.000 0.000 0.271 59 R C -0.333 175.952 176.300 -0.025 0.000 0.993 59 R CA -0.449 55.593 56.100 -0.095 0.000 0.931 59 R CB 1.915 31.988 30.300 -0.378 0.000 1.206 59 R HN 0.605 nan 8.270 nan 0.000 0.474 60 A N 0.358 123.144 122.820 -0.056 0.000 1.780 60 A HA 0.623 4.943 4.320 -0.000 0.000 0.208 60 A C -0.558 177.003 177.584 -0.039 0.000 1.761 60 A CA 0.628 52.650 52.037 -0.025 0.000 1.183 60 A CB 0.836 19.825 19.000 -0.019 0.000 1.162 60 A HN 0.809 nan 8.150 nan 0.000 0.472 61 A N 0.215 122.996 122.820 -0.066 0.000 0.819 61 A HA 0.434 4.754 4.320 -0.000 0.000 0.183 61 A C -0.392 177.153 177.584 -0.065 0.000 0.914 61 A CA 0.163 52.160 52.037 -0.066 0.000 0.543 61 A CB -0.894 18.083 19.000 -0.038 0.000 0.382 61 A HN 0.784 nan 8.150 nan 0.000 0.329 62 D N -0.194 120.155 120.400 -0.084 0.000 3.077 62 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 62 D C -0.233 176.027 176.300 -0.066 0.000 1.125 62 D CA 1.665 55.622 54.000 -0.072 0.000 0.970 62 D CB -1.267 39.501 40.800 -0.053 0.000 1.110 62 D HN 0.709 nan 8.370 nan 0.000 0.419 63 N N 0.274 118.928 118.700 -0.075 0.000 2.346 63 N HA 0.452 5.192 4.740 -0.000 0.000 0.289 63 N C -0.481 174.978 175.510 -0.084 0.000 1.027 63 N CA -0.322 52.690 53.050 -0.062 0.000 0.864 63 N CB 2.537 40.998 38.487 -0.044 0.000 1.370 63 N HN -0.130 nan 8.380 nan 0.000 0.481 64 V N 0.717 120.589 119.914 -0.071 0.000 2.439 64 V HA 0.432 4.552 4.120 -0.000 0.000 0.277 64 V C 0.205 176.278 176.094 -0.035 0.000 1.008 64 V CA -1.234 61.020 62.300 -0.077 0.000 0.846 64 V CB 1.106 32.871 31.823 -0.096 0.000 1.031 64 V HN 0.754 nan 8.190 nan 0.000 0.441 65 A N 3.647 126.460 122.820 -0.012 0.000 2.522 65 A HA 0.519 4.839 4.320 -0.000 0.000 0.256 65 A C 0.107 177.699 177.584 0.014 0.000 1.086 65 A CA 0.137 52.177 52.037 0.005 0.000 0.763 65 A CB 0.304 19.318 19.000 0.024 0.000 1.024 65 A HN 0.876 nan 8.150 nan 0.000 0.502 66 V N 4.556 124.469 119.914 -0.001 0.000 2.225 66 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 66 V C 0.319 176.395 176.094 -0.030 0.000 1.067 66 V CA -0.282 62.018 62.300 0.000 0.000 0.903 66 V CB 0.531 32.352 31.823 -0.003 0.000 1.136 66 V HN 0.873 nan 8.190 nan 0.000 0.456 67 T N 2.810 117.337 114.554 -0.044 0.000 2.978 67 T HA 0.190 4.540 4.350 -0.000 0.000 0.278 67 T C 0.309 174.843 174.700 -0.276 0.000 0.945 67 T CA 0.062 62.064 62.100 -0.163 0.000 1.070 67 T CB 0.271 69.043 68.868 -0.160 0.000 0.948 67 T HN 0.235 nan 8.240 nan 0.000 0.617 68 V N 5.570 125.364 119.914 -0.200 0.000 2.470 68 V HA 0.086 4.206 4.120 -0.000 0.000 0.276 68 V C 0.577 176.537 176.094 -0.224 0.000 1.040 68 V CA -0.490 61.730 62.300 -0.134 0.000 1.008 68 V CB -0.048 31.747 31.823 -0.047 0.000 0.990 68 V HN 0.750 nan 8.190 nan 0.000 0.477 69 H N 4.369 123.459 119.070 0.033 0.000 2.641 69 H HA 0.525 5.081 4.556 -0.000 0.000 0.295 69 H C -0.351 174.992 175.328 0.026 0.000 1.070 69 H CA -0.173 55.892 56.048 0.028 0.000 1.257 69 H CB 1.555 31.335 29.762 0.029 0.000 1.393 69 H HN 0.407 nan 8.280 nan 0.000 0.464 70 V N 1.205 121.182 119.914 0.105 0.000 3.126 70 V HA 0.404 4.524 4.120 -0.000 0.000 0.314 70 V C 0.916 177.044 176.094 0.056 0.000 1.138 70 V CA -0.547 61.796 62.300 0.070 0.000 1.034 70 V CB 1.907 33.754 31.823 0.040 0.000 1.075 70 V HN 0.794 nan 8.190 nan 0.000 0.442 71 A N 0.548 123.389 122.820 0.035 0.000 2.169 71 A HA 0.272 4.592 4.320 -0.000 0.000 0.210 71 A C 0.892 178.482 177.584 0.010 0.000 1.168 71 A CA 0.323 52.374 52.037 0.022 0.000 0.813 71 A CB 0.064 19.072 19.000 0.013 0.000 0.861 71 A HN 0.731 nan 8.150 nan 0.000 0.481 72 K N 0.497 120.900 120.400 0.005 0.000 3.022 72 K HA 0.206 4.526 4.320 -0.000 0.000 0.178 72 K C -2.239 174.360 176.600 -0.002 0.000 1.089 72 K CA -1.580 54.704 56.287 -0.005 0.000 0.916 72 K CB 1.372 33.861 32.500 -0.018 0.000 1.159 72 K HN 0.137 nan 8.250 nan 0.000 0.592 73 P HA -0.230 nan 4.420 nan 0.000 0.217 73 P C 1.334 178.632 177.300 -0.003 0.000 1.148 73 P CA 1.383 64.484 63.100 0.001 0.000 0.834 73 P CB 0.192 31.893 31.700 0.002 0.000 0.783 74 G N -0.051 108.746 108.800 -0.005 0.000 2.537 74 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 74 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 74 G C 1.460 176.354 174.900 -0.009 0.000 1.111 74 G CA 0.577 45.672 45.100 -0.007 0.000 0.748 74 G HN 0.289 nan 8.290 nan 0.000 0.564 75 V N -0.180 119.728 119.914 -0.010 0.000 3.174 75 V HA 0.000 4.120 4.120 -0.000 0.000 0.254 75 V C 2.649 178.739 176.094 -0.006 0.000 1.120 75 V CA 0.689 62.982 62.300 -0.012 0.000 1.114 75 V CB 0.570 32.381 31.823 -0.020 0.000 0.756 75 V HN 0.221 nan 8.190 nan 0.000 0.467 76 V N -0.167 119.745 119.914 -0.004 0.000 2.446 76 V HA -0.080 4.040 4.120 -0.000 0.000 0.244 76 V C 2.330 178.421 176.094 -0.004 0.000 1.039 76 V CA 1.237 63.536 62.300 -0.002 0.000 1.045 76 V CB -0.357 31.465 31.823 -0.003 0.000 0.681 76 V HN 0.331 nan 8.190 nan 0.000 0.459 77 I N 0.233 120.800 120.570 -0.005 0.000 2.163 77 I HA 0.121 4.291 4.170 -0.000 0.000 0.240 77 I C 1.551 177.665 176.117 -0.005 0.000 1.081 77 I CA 1.916 63.213 61.300 -0.005 0.000 1.353 77 I CB -1.618 36.379 38.000 -0.005 0.000 1.054 77 I HN 0.519 nan 8.210 nan 0.000 0.407 78 G N 0.915 109.712 108.800 -0.005 0.000 2.568 78 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 78 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 78 G C 0.056 174.953 174.900 -0.005 0.000 1.321 78 G CA -0.552 44.545 45.100 -0.005 0.000 0.893 78 G HN 0.320 nan 8.290 nan 0.000 0.569 79 R N 1.384 121.881 120.500 -0.004 0.000 2.488 79 R HA 0.357 4.697 4.340 -0.000 0.000 0.306 79 R C 1.786 178.084 176.300 -0.004 0.000 1.271 79 R CA 1.356 57.453 56.100 -0.004 0.000 1.022 79 R CB -0.572 29.725 30.300 -0.004 0.000 1.054 79 R HN 2.153 nan 8.270 nan 0.000 0.500 80 G N 1.364 110.161 108.800 -0.004 0.000 2.530 80 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.247 80 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.247 80 G C 0.749 175.647 174.900 -0.004 0.000 1.067 80 G CA 0.487 45.585 45.100 -0.004 0.000 0.650 80 G HN 0.855 nan 8.290 nan 0.000 0.531 81 G N -0.997 107.801 108.800 -0.004 0.000 4.470 81 G HA2 0.255 4.215 3.960 -0.000 0.000 0.220 81 G HA3 0.255 4.215 3.960 -0.000 0.000 0.220 81 G C 0.416 175.313 174.900 -0.004 0.000 0.780 81 G CA 0.981 46.078 45.100 -0.004 0.000 0.977 81 G HN 0.624 nan 8.290 nan 0.000 0.749 82 E N 0.919 121.117 120.200 -0.004 0.000 2.338 82 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 82 E C 2.148 178.747 176.600 -0.003 0.000 1.007 82 E CA 1.317 57.715 56.400 -0.003 0.000 0.849 82 E CB 0.072 29.770 29.700 -0.003 0.000 0.774 82 E HN 0.489 nan 8.360 nan 0.000 0.506 83 R N 0.305 120.803 120.500 -0.003 0.000 2.048 83 R HA 0.181 4.520 4.340 -0.000 0.000 0.224 83 R C 2.311 178.610 176.300 -0.002 0.000 1.163 83 R CA 1.343 57.442 56.100 -0.002 0.000 0.956 83 R CB -1.060 29.239 30.300 -0.002 0.000 0.849 83 R HN 0.311 nan 8.270 nan 0.000 0.435 84 I N 1.015 121.582 120.570 -0.004 0.000 2.761 84 I HA -0.257 3.913 4.170 -0.000 0.000 0.266 84 I C 1.793 177.907 176.117 -0.005 0.000 1.239 84 I CA 1.063 62.360 61.300 -0.005 0.000 1.451 84 I CB -0.056 37.940 38.000 -0.007 0.000 1.096 84 I HN 0.190 nan 8.210 nan 0.000 0.465 85 R N 0.481 120.978 120.500 -0.005 0.000 2.052 85 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 85 R C 1.922 178.219 176.300 -0.004 0.000 1.149 85 R CA 2.166 58.263 56.100 -0.005 0.000 0.962 85 R CB -1.077 29.220 30.300 -0.004 0.000 0.856 85 R HN 0.216 nan 8.270 nan 0.000 0.433 86 V N 1.822 121.734 119.914 -0.003 0.000 2.568 86 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 86 V C 2.332 178.425 176.094 -0.001 0.000 1.072 86 V CA 1.736 64.035 62.300 -0.002 0.000 1.084 86 V CB -0.637 31.186 31.823 -0.000 0.000 0.676 86 V HN 0.245 nan 8.190 nan 0.000 0.469 87 L N -0.417 120.806 121.223 -0.001 0.000 2.044 87 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 87 L C 2.733 179.601 176.870 -0.003 0.000 1.075 87 L CA 1.466 56.306 54.840 -0.000 0.000 0.747 87 L CB -0.633 41.426 42.059 0.001 0.000 0.903 87 L HN 0.158 nan 8.230 nan 0.000 0.435 88 R N -0.069 120.428 120.500 -0.006 0.000 2.261 88 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 88 R C 2.014 178.309 176.300 -0.009 0.000 1.141 88 R CA 1.079 57.174 56.100 -0.009 0.000 1.001 88 R CB -0.200 30.094 30.300 -0.010 0.000 0.866 88 R HN 0.327 nan 8.270 nan 0.000 0.468 89 E N 1.095 121.291 120.200 -0.006 0.000 2.008 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 89 E C 1.676 178.273 176.600 -0.006 0.000 0.986 89 E CA 1.227 57.623 56.400 -0.006 0.000 0.807 89 E CB 0.086 29.783 29.700 -0.004 0.000 0.766 89 E HN 0.179 nan 8.360 nan 0.000 0.450 90 E N 0.863 121.062 120.200 -0.003 0.000 2.136 90 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 90 E C 2.322 178.920 176.600 -0.004 0.000 1.019 90 E CA 1.263 57.662 56.400 -0.001 0.000 0.819 90 E CB -0.607 29.095 29.700 0.002 0.000 0.739 90 E HN 0.368 nan 8.360 nan 0.000 0.458 91 L N 0.831 122.050 121.223 -0.006 0.000 1.933 91 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 91 L C 2.454 179.315 176.870 -0.015 0.000 1.078 91 L CA 2.264 57.098 54.840 -0.010 0.000 0.773 91 L CB -0.428 41.624 42.059 -0.013 0.000 0.890 91 L HN 0.110 nan 8.230 nan 0.000 0.434 92 A N -0.846 121.963 122.820 -0.017 0.000 2.067 92 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 92 A C 2.184 179.758 177.584 -0.017 0.000 1.158 92 A CA 1.280 53.305 52.037 -0.021 0.000 0.661 92 A CB -0.415 18.573 19.000 -0.020 0.000 0.801 92 A HN 0.475 nan 8.150 nan 0.000 0.452 93 K N -0.719 119.673 120.400 -0.013 0.000 2.057 93 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 93 K C 1.850 178.444 176.600 -0.010 0.000 1.050 93 K CA 1.009 57.290 56.287 -0.010 0.000 0.935 93 K CB -0.602 31.894 32.500 -0.007 0.000 0.715 93 K HN 0.462 nan 8.250 nan 0.000 0.439 94 L N 1.027 122.244 121.223 -0.009 0.000 1.982 94 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 94 L C 2.442 179.305 176.870 -0.013 0.000 1.078 94 L CA 2.214 57.050 54.840 -0.008 0.000 0.749 94 L CB -1.107 40.949 42.059 -0.004 0.000 0.894 94 L HN 0.360 nan 8.230 nan 0.000 0.436 95 T N -2.936 111.606 114.554 -0.020 0.000 2.558 95 T HA 0.218 4.568 4.350 -0.000 0.000 0.247 95 T C 1.399 176.079 174.700 -0.033 0.000 1.146 95 T CA 0.952 63.034 62.100 -0.030 0.000 1.289 95 T CB -0.866 67.977 68.868 -0.043 0.000 0.905 95 T HN 0.525 nan 8.240 nan 0.000 0.397 96 G N 0.337 109.115 108.800 -0.037 0.000 3.732 96 G HA2 0.086 4.046 3.960 -0.000 0.000 0.220 96 G HA3 0.086 4.046 3.960 -0.000 0.000 0.220 96 G C -0.153 174.723 174.900 -0.040 0.000 0.903 96 G CA -0.440 44.639 45.100 -0.036 0.000 0.896 96 G HN 0.699 nan 8.290 nan 0.000 0.685 97 K N 1.181 121.553 120.400 -0.047 0.000 2.118 97 K HA 0.546 4.866 4.320 -0.000 0.000 0.254 97 K C -0.970 175.606 176.600 -0.041 0.000 0.961 97 K CA -0.840 55.417 56.287 -0.051 0.000 0.876 97 K CB 1.331 33.789 32.500 -0.070 0.000 1.077 97 K HN 0.050 nan 8.250 nan 0.000 0.440 98 N N 1.507 120.185 118.700 -0.037 0.000 2.444 98 N HA 0.309 5.049 4.740 -0.000 0.000 0.262 98 N C -0.521 174.970 175.510 -0.032 0.000 0.974 98 N CA -0.416 52.615 53.050 -0.030 0.000 0.933 98 N CB 1.832 40.304 38.487 -0.025 0.000 1.137 98 N HN 0.483 nan 8.380 nan 0.000 0.498 99 V N -1.284 118.612 119.914 -0.029 0.000 3.114 99 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 99 V C -0.133 175.947 176.094 -0.022 0.000 1.168 99 V CA -1.316 60.966 62.300 -0.029 0.000 1.015 99 V CB 1.463 33.264 31.823 -0.037 0.000 1.050 99 V HN 0.577 nan 8.190 nan 0.000 0.433 100 A N 3.166 125.974 122.820 -0.020 0.000 2.473 100 A HA 0.446 4.766 4.320 -0.000 0.000 0.282 100 A C 0.169 177.742 177.584 -0.019 0.000 1.163 100 A CA -0.040 51.987 52.037 -0.017 0.000 0.827 100 A CB -0.562 18.430 19.000 -0.014 0.000 1.098 100 A HN 1.259 nan 8.150 nan 0.000 0.515 101 L N 4.917 126.128 121.223 -0.019 0.000 2.536 101 L HA 0.103 4.443 4.340 -0.000 0.000 0.242 101 L C 0.462 177.315 176.870 -0.028 0.000 1.280 101 L CA -0.286 54.541 54.840 -0.021 0.000 1.221 101 L CB -0.896 41.154 42.059 -0.016 0.000 1.449 101 L HN 0.822 nan 8.230 nan 0.000 0.405 102 N N 0.706 119.384 118.700 -0.037 0.000 2.207 102 N HA 0.080 4.820 4.740 -0.000 0.000 0.223 102 N C -0.639 174.833 175.510 -0.065 0.000 1.339 102 N CA -0.114 52.907 53.050 -0.048 0.000 0.889 102 N CB 0.809 39.261 38.487 -0.057 0.000 1.128 102 N HN 0.118 nan 8.380 nan 0.000 0.456 103 V N 1.195 121.067 119.914 -0.070 0.000 2.722 103 V HA 0.067 4.187 4.120 -0.000 0.000 0.260 103 V C -0.606 175.448 176.094 -0.066 0.000 0.941 103 V CA -0.589 61.669 62.300 -0.070 0.000 0.888 103 V CB 1.121 32.924 31.823 -0.034 0.000 1.059 103 V HN 0.537 nan 8.190 nan 0.000 0.486 104 Q N 2.535 122.262 119.800 -0.123 0.000 2.293 104 Q HA 0.408 4.748 4.340 -0.000 0.000 0.251 104 Q C -0.106 175.925 176.000 0.050 0.000 0.930 104 Q CA 0.073 55.857 55.803 -0.032 0.000 0.893 104 Q CB 2.021 30.739 28.738 -0.034 0.000 1.215 104 Q HN 0.828 nan 8.270 nan 0.000 0.425 105 E N 1.165 121.408 120.200 0.072 0.000 2.242 105 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 105 E C -1.044 175.610 176.600 0.090 0.000 1.002 105 E CA -0.657 55.784 56.400 0.068 0.000 0.841 105 E CB 1.269 30.992 29.700 0.038 0.000 1.109 105 E HN 0.269 nan 8.360 nan 0.000 0.394 106 V N 4.242 124.199 119.914 0.071 0.000 2.385 106 V HA 0.061 4.181 4.120 -0.000 0.000 0.269 106 V C -0.537 175.574 176.094 0.028 0.000 1.043 106 V CA -0.561 61.770 62.300 0.051 0.000 0.906 106 V CB 0.922 32.771 31.823 0.043 0.000 0.995 106 V HN 0.657 nan 8.190 nan 0.000 0.467 107 Q N 4.980 124.793 119.800 0.020 0.000 2.513 107 Q HA 0.306 4.646 4.340 -0.000 0.000 0.227 107 Q C 0.327 176.329 176.000 0.004 0.000 1.257 107 Q CA 0.311 56.121 55.803 0.011 0.000 0.915 107 Q CB -0.415 28.328 28.738 0.009 0.000 1.507 107 Q HN 0.694 nan 8.270 nan 0.000 0.543 108 N N 2.024 120.726 118.700 0.004 0.000 2.787 108 N HA -0.086 4.654 4.740 -0.000 0.000 0.265 108 N C -2.407 173.103 175.510 -0.000 0.000 1.341 108 N CA -0.037 53.014 53.050 0.000 0.000 1.009 108 N CB 0.218 38.703 38.487 -0.003 0.000 0.945 108 N HN 0.312 nan 8.380 nan 0.000 0.500 109 P HA 0.036 nan 4.420 nan 0.000 0.242 109 P C 0.225 177.521 177.300 -0.006 0.000 1.197 109 P CA 0.633 63.732 63.100 -0.001 0.000 0.765 109 P CB 0.071 31.770 31.700 -0.001 0.000 0.936 110 N N -0.356 118.341 118.700 -0.005 0.000 2.279 110 N HA 0.217 4.957 4.740 -0.000 0.000 0.226 110 N C 0.897 176.406 175.510 -0.001 0.000 1.126 110 N CA 0.121 53.169 53.050 -0.004 0.000 0.846 110 N CB -0.023 38.463 38.487 -0.002 0.000 1.050 110 N HN 0.124 nan 8.380 nan 0.000 0.502 111 L N -1.875 119.346 121.223 -0.004 0.000 3.360 111 L HA 0.280 4.620 4.340 -0.000 0.000 0.303 111 L C 0.353 177.219 176.870 -0.006 0.000 1.218 111 L CA 0.068 54.907 54.840 -0.003 0.000 1.059 111 L CB 0.608 42.662 42.059 -0.009 0.000 1.468 111 L HN -0.023 nan 8.230 nan 0.000 0.614 112 S N 0.941 116.635 115.700 -0.009 0.000 2.955 112 S HA 0.405 4.875 4.470 -0.000 0.000 0.294 112 S C 1.384 175.969 174.600 -0.025 0.000 1.198 112 S CA 0.268 58.460 58.200 -0.014 0.000 1.008 112 S CB 1.006 64.202 63.200 -0.007 0.000 1.279 112 S HN 0.309 nan 8.310 nan 0.000 0.508 113 A N 7.201 130.002 122.820 -0.032 0.000 1.927 113 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 113 A C -0.550 176.967 177.584 -0.110 0.000 1.185 113 A CA 1.735 53.729 52.037 -0.071 0.000 0.639 113 A CB -1.730 17.216 19.000 -0.089 0.000 0.820 113 A HN 0.648 nan 8.150 nan 0.000 0.451 114 P HA -0.122 nan 4.420 nan 0.000 0.216 114 P C 1.410 178.672 177.300 -0.064 0.000 1.150 114 P CA 0.895 63.947 63.100 -0.080 0.000 0.837 114 P CB -0.088 31.598 31.700 -0.024 0.000 0.786 115 L N -1.446 119.755 121.223 -0.037 0.000 2.049 115 L HA -0.100 4.240 4.340 -0.000 0.000 0.203 115 L C 2.334 179.179 176.870 -0.042 0.000 1.074 115 L CA 1.034 55.862 54.840 -0.020 0.000 0.749 115 L CB -1.286 40.770 42.059 -0.005 0.000 0.907 115 L HN -0.187 nan 8.230 nan 0.000 0.439 116 V N 0.609 120.494 119.914 -0.048 0.000 2.370 116 V HA -0.374 3.746 4.120 -0.000 0.000 0.252 116 V C 2.730 178.778 176.094 -0.076 0.000 1.068 116 V CA 2.051 64.321 62.300 -0.051 0.000 1.061 116 V CB -1.204 30.596 31.823 -0.038 0.000 0.656 116 V HN 0.516 nan 8.190 nan 0.000 0.455 117 A N -1.291 121.462 122.820 -0.112 0.000 1.872 117 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 117 A C 2.231 179.724 177.584 -0.152 0.000 1.187 117 A CA 1.624 53.564 52.037 -0.161 0.000 0.614 117 A CB -0.492 18.361 19.000 -0.246 0.000 0.826 117 A HN 0.545 nan 8.150 nan 0.000 0.442 118 Q N -0.653 119.080 119.800 -0.112 0.000 2.077 118 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 118 Q C 2.358 178.338 176.000 -0.034 0.000 0.989 118 Q CA 2.033 57.801 55.803 -0.057 0.000 0.853 118 Q CB -0.168 28.590 28.738 0.033 0.000 0.907 118 Q HN 0.684 nan 8.270 nan 0.000 0.418 119 R N -0.316 120.156 120.500 -0.047 0.000 2.096 119 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 119 R C 2.134 178.367 176.300 -0.112 0.000 1.134 119 R CA 2.017 58.074 56.100 -0.071 0.000 0.917 119 R CB -0.533 29.724 30.300 -0.071 0.000 0.832 119 R HN 0.145 nan 8.270 nan 0.000 0.430 120 V N 1.458 121.307 119.914 -0.109 0.000 2.324 120 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 120 V C 2.573 178.602 176.094 -0.108 0.000 1.060 120 V CA 2.020 64.253 62.300 -0.113 0.000 1.042 120 V CB -1.020 30.761 31.823 -0.071 0.000 0.650 120 V HN 0.645 nan 8.190 nan 0.000 0.450 121 A N -0.447 122.308 122.820 -0.108 0.000 1.883 121 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 121 A C 2.177 179.718 177.584 -0.073 0.000 1.186 121 A CA 2.078 54.054 52.037 -0.102 0.000 0.624 121 A CB -0.534 18.381 19.000 -0.143 0.000 0.822 121 A HN 0.629 nan 8.150 nan 0.000 0.444 122 E N -0.372 119.789 120.200 -0.064 0.000 2.033 122 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 122 E C 2.313 178.858 176.600 -0.092 0.000 1.011 122 E CA 1.630 58.001 56.400 -0.048 0.000 0.815 122 E CB -0.344 29.328 29.700 -0.047 0.000 0.755 122 E HN 0.721 nan 8.360 nan 0.000 0.451 123 Q N 0.241 119.913 119.800 -0.214 0.000 2.118 123 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 123 Q C 2.355 178.323 176.000 -0.052 0.000 0.998 123 Q CA 1.638 57.205 55.803 -0.394 0.000 0.872 123 Q CB -0.429 27.851 28.738 -0.763 0.000 0.925 123 Q HN 0.407 nan 8.270 nan 0.000 0.414 124 I N 0.666 121.230 120.570 -0.011 0.000 2.179 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 124 I C 2.009 178.174 176.117 0.080 0.000 1.088 124 I CA 1.301 62.647 61.300 0.077 0.000 1.357 124 I CB -0.278 37.750 38.000 0.047 0.000 1.051 124 I HN 0.219 nan 8.210 nan 0.000 0.409 125 E N 0.536 120.753 120.200 0.028 0.000 2.333 125 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 125 E C 0.986 177.621 176.600 0.057 0.000 1.007 125 E CA 0.615 57.028 56.400 0.021 0.000 0.845 125 E CB 0.032 29.732 29.700 -0.001 0.000 0.766 125 E HN 0.416 nan 8.360 nan 0.000 0.507 126 R N 0.557 121.112 120.500 0.091 0.000 3.311 126 R HA 0.251 4.591 4.340 -0.000 0.000 0.332 126 R C -0.399 176.012 176.300 0.184 0.000 1.317 126 R CA -0.253 55.923 56.100 0.127 0.000 1.192 126 R CB 0.193 30.575 30.300 0.137 0.000 1.454 126 R HN -0.028 nan 8.270 nan 0.000 0.605 127 R N -0.088 120.508 120.500 0.160 0.000 3.460 127 R HA -0.244 4.096 4.340 -0.000 0.000 0.254 127 R C -0.116 176.287 176.300 0.172 0.000 1.028 127 R CA 0.584 56.777 56.100 0.156 0.000 0.688 127 R CB -1.674 28.690 30.300 0.107 0.000 1.062 127 R HN 0.255 nan 8.270 nan 0.000 0.463 128 F N 0.076 120.048 119.950 0.038 0.000 2.408 128 F HA 0.330 4.857 4.527 -0.000 0.000 0.303 128 F C 1.114 176.930 175.800 0.027 0.000 1.268 128 F CA 0.291 58.307 58.000 0.027 0.000 1.218 128 F CB 0.457 39.471 39.000 0.023 0.000 1.283 128 F HN 0.132 nan 8.300 nan 0.000 0.545 129 A N 1.794 124.671 122.820 0.095 0.000 2.294 129 A HA 0.473 4.793 4.320 -0.000 0.000 0.316 129 A C 0.662 178.358 177.584 0.186 0.000 1.359 129 A CA -0.587 51.494 52.037 0.073 0.000 0.956 129 A CB -0.032 18.937 19.000 -0.051 0.000 1.155 129 A HN 0.659 nan 8.150 nan 0.000 0.544 130 V N 3.178 123.180 119.914 0.147 0.000 2.220 130 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 130 V C 2.754 178.908 176.094 0.101 0.000 1.056 130 V CA 2.600 64.977 62.300 0.127 0.000 1.016 130 V CB -0.859 31.021 31.823 0.095 0.000 0.639 130 V HN 1.014 nan 8.190 nan 0.000 0.446 131 R N -0.043 120.495 120.500 0.064 0.000 2.133 131 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 131 R C 2.364 178.695 176.300 0.052 0.000 1.151 131 R CA 1.907 58.029 56.100 0.037 0.000 0.971 131 R CB -0.581 29.723 30.300 0.007 0.000 0.866 131 R HN 0.483 nan 8.270 nan 0.000 0.447 132 R N -0.850 119.697 120.500 0.079 0.000 2.055 132 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 132 R C 2.098 178.482 176.300 0.140 0.000 1.143 132 R CA 1.253 57.412 56.100 0.098 0.000 0.945 132 R CB -0.493 29.866 30.300 0.098 0.000 0.841 132 R HN 0.302 nan 8.270 nan 0.000 0.429 133 A N 1.669 124.615 122.820 0.210 0.000 1.881 133 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 133 A C 2.170 179.798 177.584 0.074 0.000 1.215 133 A CA 2.104 54.227 52.037 0.143 0.000 0.648 133 A CB -0.946 18.113 19.000 0.100 0.000 0.832 133 A HN 0.366 nan 8.150 nan 0.000 0.455 134 I N -1.002 119.613 120.570 0.075 0.000 2.118 134 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 134 I C 2.620 178.778 176.117 0.067 0.000 1.070 134 I CA 2.148 63.490 61.300 0.070 0.000 1.327 134 I CB -0.424 37.625 38.000 0.082 0.000 1.034 134 I HN 0.345 nan 8.210 nan 0.000 0.405 135 K N 0.382 120.818 120.400 0.060 0.000 2.063 135 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 135 K C 2.229 178.860 176.600 0.052 0.000 1.048 135 K CA 1.629 57.945 56.287 0.049 0.000 0.928 135 K CB -0.034 32.486 32.500 0.034 0.000 0.713 135 K HN 0.393 nan 8.250 nan 0.000 0.442 136 Q N -0.403 119.433 119.800 0.059 0.000 1.990 136 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 136 Q C 2.216 178.241 176.000 0.042 0.000 0.980 136 Q CA 1.420 57.255 55.803 0.055 0.000 0.832 136 Q CB -0.254 28.528 28.738 0.073 0.000 0.897 136 Q HN 0.338 nan 8.270 nan 0.000 0.427 137 A N 0.821 123.662 122.820 0.035 0.000 1.884 137 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 137 A C 2.413 180.021 177.584 0.039 0.000 1.197 137 A CA 2.031 54.082 52.037 0.024 0.000 0.637 137 A CB -1.199 17.809 19.000 0.014 0.000 0.827 137 A HN 0.241 nan 8.150 nan 0.000 0.450 138 V N -0.330 119.618 119.914 0.057 0.000 2.380 138 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 138 V C 2.737 178.865 176.094 0.058 0.000 1.063 138 V CA 2.559 64.902 62.300 0.071 0.000 1.055 138 V CB -0.852 31.024 31.823 0.089 0.000 0.657 138 V HN 0.700 nan 8.190 nan 0.000 0.455 139 Q N 0.193 120.022 119.800 0.048 0.000 1.993 139 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 139 Q C 2.378 178.398 176.000 0.033 0.000 0.984 139 Q CA 1.834 57.660 55.803 0.040 0.000 0.837 139 Q CB -0.342 28.418 28.738 0.035 0.000 0.902 139 Q HN 0.508 nan 8.270 nan 0.000 0.423 140 R N -0.826 119.691 120.500 0.028 0.000 2.136 140 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 140 R C 2.223 178.535 176.300 0.020 0.000 1.131 140 R CA 1.960 58.072 56.100 0.020 0.000 0.937 140 R CB -0.974 29.334 30.300 0.013 0.000 0.863 140 R HN 0.206 nan 8.270 nan 0.000 0.435 141 V N 0.855 120.784 119.914 0.025 0.000 2.490 141 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 141 V C 2.311 178.424 176.094 0.031 0.000 1.061 141 V CA 1.459 63.775 62.300 0.028 0.000 1.064 141 V CB -0.357 31.490 31.823 0.039 0.000 0.670 141 V HN 0.329 nan 8.190 nan 0.000 0.461 142 M N -0.788 118.835 119.600 0.038 0.000 2.419 142 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 142 M C 2.067 178.382 176.300 0.025 0.000 1.082 142 M CA 1.165 56.488 55.300 0.039 0.000 1.119 142 M CB -0.826 31.802 32.600 0.048 0.000 1.398 142 M HN 0.382 nan 8.290 nan 0.000 0.453 143 E N 0.467 120.680 120.200 0.021 0.000 2.046 143 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 143 E C 1.115 177.721 176.600 0.009 0.000 0.982 143 E CA 0.967 57.376 56.400 0.015 0.000 0.800 143 E CB 0.069 29.778 29.700 0.015 0.000 0.756 143 E HN 0.236 nan 8.360 nan 0.000 0.449 144 S N -0.175 115.529 115.700 0.007 0.000 3.009 144 S HA 0.193 4.663 4.470 -0.000 0.000 0.243 144 S C 1.060 175.657 174.600 -0.005 0.000 1.012 144 S CA 0.579 58.780 58.200 0.001 0.000 1.113 144 S CB -0.539 62.662 63.200 0.001 0.000 0.827 144 S HN 0.553 nan 8.310 nan 0.000 0.495 145 G N 0.871 109.668 108.800 -0.005 0.000 2.184 145 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 145 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 145 G C 0.309 175.191 174.900 -0.030 0.000 0.975 145 G CA -0.027 45.063 45.100 -0.015 0.000 0.642 145 G HN 0.946 nan 8.290 nan 0.000 0.536 146 A N -0.306 122.501 122.820 -0.022 0.000 2.475 146 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 146 A C 1.285 178.841 177.584 -0.047 0.000 1.087 146 A CA 1.197 53.209 52.037 -0.041 0.000 0.779 146 A CB 0.231 19.235 19.000 0.007 0.000 1.036 146 A HN 0.397 nan 8.150 nan 0.000 0.506 147 K N 0.104 120.429 120.400 -0.126 0.000 2.404 147 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 147 K C 0.569 177.296 176.600 0.213 0.000 1.023 147 K CA 0.737 56.981 56.287 -0.071 0.000 1.094 147 K CB 0.325 32.575 32.500 -0.415 0.000 0.841 147 K HN 0.920 nan 8.250 nan 0.000 0.523 148 G N 0.124 109.060 108.800 0.226 0.000 2.377 148 G HA2 0.542 4.502 3.960 -0.000 0.000 0.297 148 G HA3 0.542 4.502 3.960 -0.000 0.000 0.297 148 G C -1.986 173.048 174.900 0.223 0.000 1.547 148 G CA -0.356 44.907 45.100 0.272 0.000 0.833 148 G HN 0.102 nan 8.290 nan 0.000 0.583 149 A N 0.313 123.236 122.820 0.173 0.000 2.608 149 A HA 0.935 5.255 4.320 -0.000 0.000 0.292 149 A C -1.098 176.576 177.584 0.151 0.000 1.066 149 A CA -0.347 51.789 52.037 0.166 0.000 0.676 149 A CB 2.224 21.303 19.000 0.131 0.000 1.277 149 A HN 1.288 nan 8.150 nan 0.000 0.413 150 K N 0.801 121.310 120.400 0.181 0.000 2.557 150 K HA 0.662 4.982 4.320 -0.000 0.000 0.261 150 K C -2.072 174.671 176.600 0.238 0.000 0.932 150 K CA -0.473 55.919 56.287 0.174 0.000 0.829 150 K CB 2.279 34.796 32.500 0.028 0.000 1.358 150 K HN 0.747 nan 8.250 nan 0.000 0.430 151 V N 4.175 124.225 119.914 0.226 0.000 2.876 151 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 151 V C -0.601 175.643 176.094 0.250 0.000 1.085 151 V CA -0.838 61.587 62.300 0.208 0.000 0.945 151 V CB 1.906 33.810 31.823 0.135 0.000 1.017 151 V HN 0.687 nan 8.190 nan 0.000 0.428 152 I N 3.502 124.206 120.570 0.224 0.000 2.531 152 I HA 0.439 4.609 4.170 -0.000 0.000 0.283 152 I C -0.816 175.412 176.117 0.185 0.000 1.083 152 I CA -0.539 60.908 61.300 0.244 0.000 1.071 152 I CB 1.988 40.121 38.000 0.221 0.000 1.210 152 I HN 0.283 nan 8.210 nan 0.000 0.450 153 V N 4.573 124.589 119.914 0.170 0.000 2.612 153 V HA 0.722 4.842 4.120 -0.000 0.000 0.301 153 V C 0.021 176.203 176.094 0.147 0.000 1.046 153 V CA -0.333 62.042 62.300 0.126 0.000 0.946 153 V CB 2.053 33.934 31.823 0.097 0.000 1.003 153 V HN 0.877 nan 8.190 nan 0.000 0.459 154 S N 1.683 117.466 115.700 0.138 0.000 2.563 154 S HA 0.904 5.374 4.470 -0.000 0.000 0.279 154 S C -0.495 174.183 174.600 0.130 0.000 1.155 154 S CA 0.025 58.307 58.200 0.136 0.000 0.928 154 S CB 1.606 64.893 63.200 0.145 0.000 1.107 154 S HN 1.831 nan 8.310 nan 0.000 0.462 155 G N 2.045 110.918 108.800 0.122 0.000 2.356 155 G HA2 0.210 4.170 3.960 -0.000 0.000 0.266 155 G HA3 0.210 4.170 3.960 -0.000 0.000 0.266 155 G C -1.388 173.594 174.900 0.136 0.000 1.312 155 G CA -1.115 44.064 45.100 0.132 0.000 0.922 155 G HN 0.677 nan 8.290 nan 0.000 0.480 156 R N 0.695 121.311 120.500 0.195 0.000 4.886 156 R HA 0.163 4.503 4.340 -0.000 0.000 0.181 156 R C 0.697 177.044 176.300 0.077 0.000 1.989 156 R CA -0.057 56.124 56.100 0.135 0.000 1.623 156 R CB -0.965 29.444 30.300 0.183 0.000 1.383 156 R HN 0.414 nan 8.270 nan 0.000 0.847 157 I N 0.967 121.585 120.570 0.080 0.000 3.075 157 I HA -0.228 3.942 4.170 -0.000 0.000 0.320 157 I C 1.422 177.523 176.117 -0.027 0.000 1.211 157 I CA 1.261 62.598 61.300 0.062 0.000 1.463 157 I CB 0.130 38.160 38.000 0.051 0.000 1.308 157 I HN 0.709 nan 8.210 nan 0.000 0.553 158 G N 4.780 113.579 108.800 -0.002 0.000 2.283 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.280 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.280 158 G C 1.014 175.762 174.900 -0.253 0.000 1.029 158 G CA 0.630 45.692 45.100 -0.063 0.000 0.840 158 G HN 1.719 nan 8.290 nan 0.000 0.505 159 G N -1.667 106.749 108.800 -0.640 0.000 2.180 159 G HA2 0.089 4.049 3.960 -0.000 0.000 0.263 159 G HA3 0.089 4.049 3.960 -0.000 0.000 0.263 159 G C 1.108 175.611 174.900 -0.660 0.000 0.989 159 G CA 1.258 45.536 45.100 -1.371 0.000 0.692 159 G HN 2.349 nan 8.290 nan 0.000 0.526 160 A N -0.703 121.900 122.820 -0.363 0.000 2.482 160 A HA 0.519 4.839 4.320 -0.000 0.000 0.249 160 A C 1.238 178.734 177.584 -0.147 0.000 1.114 160 A CA 1.413 53.341 52.037 -0.183 0.000 0.797 160 A CB 0.207 19.148 19.000 -0.099 0.000 1.067 160 A HN 0.552 nan 8.150 nan 0.000 0.514 161 E N -1.482 118.673 120.200 -0.076 0.000 2.251 161 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 161 E C 0.305 176.899 176.600 -0.010 0.000 0.964 161 E CA 0.192 56.569 56.400 -0.037 0.000 0.868 161 E CB 0.225 29.909 29.700 -0.027 0.000 0.828 161 E HN 0.618 nan 8.360 nan 0.000 0.481 162 Q N 1.113 120.906 119.800 -0.012 0.000 2.406 162 Q HA 0.339 4.679 4.340 -0.000 0.000 0.242 162 Q C -1.120 174.888 176.000 0.014 0.000 1.036 162 Q CA -0.283 55.523 55.803 0.004 0.000 0.904 162 Q CB 1.018 29.757 28.738 0.001 0.000 1.244 162 Q HN 0.207 nan 8.270 nan 0.000 0.478 163 A N 4.983 127.821 122.820 0.031 0.000 2.561 163 A HA 0.397 4.717 4.320 -0.000 0.000 0.234 163 A C -0.254 177.359 177.584 0.048 0.000 1.055 163 A CA 0.261 52.327 52.037 0.049 0.000 0.756 163 A CB 0.213 19.251 19.000 0.062 0.000 0.986 163 A HN 0.880 nan 8.150 nan 0.000 0.505 164 R N 0.309 120.844 120.500 0.058 0.000 2.846 164 R HA 0.769 5.109 4.340 -0.000 0.000 0.263 164 R C -1.481 174.870 176.300 0.086 0.000 1.080 164 R CA -0.895 55.242 56.100 0.061 0.000 0.961 164 R CB 1.546 31.871 30.300 0.042 0.000 1.231 164 R HN 0.498 nan 8.270 nan 0.000 0.465 165 T N 1.380 115.995 114.554 0.101 0.000 2.949 165 T HA 0.276 4.626 4.350 -0.000 0.000 0.300 165 T C -1.078 173.722 174.700 0.166 0.000 0.988 165 T CA -0.761 61.428 62.100 0.149 0.000 0.993 165 T CB 1.434 70.410 68.868 0.179 0.000 0.984 165 T HN 0.345 nan 8.240 nan 0.000 0.442 166 E N 3.101 123.392 120.200 0.152 0.000 2.207 166 E HA 0.563 4.913 4.350 -0.000 0.000 0.270 166 E C -0.692 176.044 176.600 0.227 0.000 0.927 166 E CA -0.892 55.562 56.400 0.090 0.000 0.799 166 E CB 2.321 32.042 29.700 0.035 0.000 1.172 166 E HN 0.676 nan 8.360 nan 0.000 0.404 167 W N -0.398 120.922 121.300 0.033 0.000 3.066 167 W HA 0.731 5.391 4.660 -0.000 0.000 0.330 167 W C -1.963 174.571 176.519 0.026 0.000 1.253 167 W CA -1.008 56.358 57.345 0.035 0.000 1.187 167 W CB 0.884 30.363 29.460 0.033 0.000 1.434 167 W HN 0.569 nan 8.180 nan 0.000 0.572 168 A N 1.137 124.217 122.820 0.433 0.000 2.539 168 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 168 A C -1.511 176.316 177.584 0.404 0.000 1.073 168 A CA -0.273 51.926 52.037 0.270 0.000 0.700 168 A CB 1.487 20.552 19.000 0.108 0.000 1.296 168 A HN 1.814 nan 8.150 nan 0.000 0.405 169 A N 0.885 123.907 122.820 0.337 0.000 2.589 169 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 169 A C -1.133 176.553 177.584 0.171 0.000 1.062 169 A CA -0.403 51.785 52.037 0.252 0.000 0.686 169 A CB 1.383 20.534 19.000 0.252 0.000 1.282 169 A HN 0.847 nan 8.150 nan 0.000 0.404 170 Q N -0.025 119.853 119.800 0.129 0.000 2.495 170 Q HA 0.620 4.960 4.340 -0.000 0.000 0.287 170 Q C 0.560 176.623 176.000 0.104 0.000 1.078 170 Q CA -0.275 55.590 55.803 0.103 0.000 0.793 170 Q CB 2.342 31.133 28.738 0.088 0.000 1.459 170 Q HN 2.327 nan 8.270 nan 0.000 0.422 171 G N 1.385 110.241 108.800 0.094 0.000 2.574 171 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.286 171 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.286 171 G C -0.568 174.395 174.900 0.105 0.000 1.212 171 G CA -0.093 45.074 45.100 0.111 0.000 0.979 171 G HN 0.525 nan 8.290 nan 0.000 0.557 172 R N -0.961 119.637 120.500 0.163 0.000 2.711 172 R HA 0.622 4.962 4.340 -0.000 0.000 0.284 172 R C -0.943 175.341 176.300 -0.026 0.000 0.968 172 R CA -0.565 55.555 56.100 0.034 0.000 0.924 172 R CB 2.345 32.623 30.300 -0.038 0.000 1.162 172 R HN 0.571 nan 8.270 nan 0.000 0.465 173 V N 2.649 122.453 119.914 -0.183 0.000 2.939 173 V HA 0.120 4.240 4.120 -0.000 0.000 0.320 173 V C -2.153 173.791 176.094 -0.250 0.000 1.101 173 V CA -0.965 61.229 62.300 -0.177 0.000 1.345 173 V CB 1.245 33.016 31.823 -0.088 0.000 1.079 173 V HN 0.749 nan 8.190 nan 0.000 0.549 174 P HA 0.042 nan 4.420 nan 0.000 0.238 174 P C 1.251 178.486 177.300 -0.108 0.000 1.729 174 P CA -0.016 62.929 63.100 -0.257 0.000 1.055 174 P CB 0.659 32.159 31.700 -0.333 0.000 1.980 175 L N 1.160 122.345 121.223 -0.063 0.000 2.197 175 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 175 L C 1.540 178.512 176.870 0.171 0.000 1.095 175 L CA 2.122 56.992 54.840 0.049 0.000 0.764 175 L CB -1.093 40.958 42.059 -0.014 0.000 0.897 175 L HN 0.323 nan 8.230 nan 0.000 0.436 176 H N -1.280 117.762 119.070 -0.047 0.000 2.525 176 H HA 0.079 4.635 4.556 -0.000 0.000 0.275 176 H C 0.444 175.845 175.328 0.122 0.000 0.984 176 H CA 0.136 56.185 56.048 0.001 0.000 1.264 176 H CB -0.076 29.657 29.762 -0.048 0.000 1.432 176 H HN 0.129 nan 8.280 nan 0.000 0.549 177 T N 3.062 117.719 114.554 0.172 0.000 2.752 177 T HA 0.007 4.357 4.350 -0.000 0.000 0.295 177 T C 1.450 176.221 174.700 0.117 0.000 0.923 177 T CA -0.260 61.906 62.100 0.109 0.000 1.112 177 T CB 0.673 69.550 68.868 0.014 0.000 0.884 177 T HN 0.088 nan 8.240 nan 0.000 0.525 178 L N 3.829 125.094 121.223 0.070 0.000 2.005 178 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 178 L C 2.640 179.492 176.870 -0.030 0.000 1.072 178 L CA 1.862 56.658 54.840 -0.073 0.000 0.744 178 L CB -0.939 41.005 42.059 -0.193 0.000 0.895 178 L HN 0.723 nan 8.230 nan 0.000 0.433 179 R N 0.744 121.248 120.500 0.006 0.000 2.377 179 R HA 0.038 4.378 4.340 -0.000 0.000 0.207 179 R C 0.604 176.965 176.300 0.100 0.000 1.075 179 R CA 0.709 56.830 56.100 0.036 0.000 1.035 179 R CB -0.346 29.977 30.300 0.040 0.000 0.857 179 R HN 0.211 nan 8.270 nan 0.000 0.475 180 A N 2.081 124.979 122.820 0.129 0.000 2.316 180 A HA 0.161 4.481 4.320 -0.000 0.000 0.311 180 A C -0.828 176.915 177.584 0.266 0.000 1.339 180 A CA -0.740 51.463 52.037 0.277 0.000 0.960 180 A CB 0.211 19.284 19.000 0.123 0.000 1.152 180 A HN 0.417 nan 8.150 nan 0.000 0.547 181 N N 2.917 121.761 118.700 0.242 0.000 2.427 181 N HA 0.227 4.967 4.740 -0.000 0.000 0.269 181 N C -0.824 174.822 175.510 0.227 0.000 1.235 181 N CA 0.412 53.554 53.050 0.154 0.000 0.934 181 N CB -0.167 38.361 38.487 0.069 0.000 1.121 181 N HN 0.522 nan 8.380 nan 0.000 0.480 182 I N 1.844 122.542 120.570 0.213 0.000 2.447 182 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 182 I C -0.280 175.947 176.117 0.184 0.000 1.023 182 I CA -1.065 60.386 61.300 0.253 0.000 1.083 182 I CB 1.634 39.815 38.000 0.301 0.000 1.245 182 I HN 0.390 nan 8.210 nan 0.000 0.434 183 D N 4.948 125.437 120.400 0.148 0.000 2.304 183 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 183 D C -1.389 174.974 176.300 0.107 0.000 1.089 183 D CA 0.397 54.460 54.000 0.105 0.000 0.910 183 D CB 1.029 41.859 40.800 0.050 0.000 1.199 183 D HN 0.336 nan 8.370 nan 0.000 0.426 184 Y N 1.109 121.370 120.300 -0.064 0.000 2.462 184 Y HA 0.615 5.165 4.550 -0.000 0.000 0.346 184 Y C -0.475 175.352 175.900 -0.123 0.000 0.976 184 Y CA -0.570 57.403 58.100 -0.212 0.000 1.044 184 Y CB 2.141 40.446 38.460 -0.257 0.000 1.230 184 Y HN 0.397 nan 8.280 nan 0.000 0.455 185 G N 4.753 112.965 108.800 -0.980 0.000 2.753 185 G HA2 0.443 4.403 3.960 -0.000 0.000 0.295 185 G HA3 0.443 4.403 3.960 -0.000 0.000 0.295 185 G C -2.573 171.928 174.900 -0.665 0.000 1.437 185 G CA -0.628 44.127 45.100 -0.575 0.000 1.094 185 G HN 0.567 nan 8.290 nan 0.000 0.540 186 F N 2.149 121.820 119.950 -0.465 0.000 2.507 186 F HA 0.855 5.382 4.527 -0.000 0.000 0.327 186 F C -0.043 175.667 175.800 -0.151 0.000 1.068 186 F CA -0.830 56.996 58.000 -0.290 0.000 0.965 186 F CB 2.291 41.235 39.000 -0.093 0.000 1.192 186 F HN 0.764 nan 8.300 nan 0.000 0.476 187 A N 5.678 127.715 122.820 -1.306 0.000 2.455 187 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 187 A C -2.373 174.544 177.584 -1.112 0.000 1.040 187 A CA -0.670 50.847 52.037 -0.866 0.000 0.697 187 A CB 1.491 20.216 19.000 -0.457 0.000 1.265 187 A HN 0.741 nan 8.150 nan 0.000 0.407 188 L N 2.694 123.575 121.223 -0.570 0.000 2.280 188 L HA 0.717 5.057 4.340 -0.000 0.000 0.287 188 L C 0.159 176.924 176.870 -0.176 0.000 1.023 188 L CA -0.160 54.508 54.840 -0.287 0.000 0.819 188 L CB 0.977 43.034 42.059 -0.003 0.000 1.212 188 L HN 0.915 nan 8.230 nan 0.000 0.420 189 A N 6.982 129.722 122.820 -0.133 0.000 2.341 189 A HA 0.527 4.847 4.320 -0.000 0.000 0.326 189 A C 0.125 177.655 177.584 -0.091 0.000 1.402 189 A CA -0.615 51.363 52.037 -0.099 0.000 0.957 189 A CB 0.105 19.058 19.000 -0.079 0.000 1.151 189 A HN 0.781 nan 8.150 nan 0.000 0.533 190 R N 1.500 121.946 120.500 -0.090 0.000 2.438 190 R HA 0.499 4.839 4.340 -0.000 0.000 0.287 190 R C 0.376 176.582 176.300 -0.156 0.000 1.077 190 R CA 0.379 56.416 56.100 -0.105 0.000 1.034 190 R CB 0.921 31.177 30.300 -0.073 0.000 0.993 190 R HN 0.789 nan 8.270 nan 0.000 0.459 191 T N -2.451 111.946 114.554 -0.262 0.000 2.812 191 T HA 0.159 4.509 4.350 -0.000 0.000 0.294 191 T C 1.108 175.600 174.700 -0.348 0.000 1.159 191 T CA -0.825 61.050 62.100 -0.374 0.000 1.008 191 T CB 1.571 69.984 68.868 -0.759 0.000 1.289 191 T HN 0.492 nan 8.240 nan 0.000 0.514 192 T N 0.265 114.675 114.554 -0.239 0.000 2.849 192 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 192 T C 1.388 176.078 174.700 -0.017 0.000 1.066 192 T CA 2.034 64.097 62.100 -0.063 0.000 1.130 192 T CB -0.811 68.096 68.868 0.065 0.000 0.864 192 T HN 0.842 nan 8.240 nan 0.000 0.481 193 Y N 0.563 120.876 120.300 0.021 0.000 2.442 193 Y HA 0.623 5.172 4.550 -0.000 0.000 0.250 193 Y C 0.896 176.810 175.900 0.023 0.000 1.113 193 Y CA -0.592 57.521 58.100 0.021 0.000 1.273 193 Y CB 0.165 38.638 38.460 0.021 0.000 1.138 193 Y HN 0.320 nan 8.280 nan 0.000 0.522 194 G N -0.038 108.572 108.800 -0.316 0.000 2.359 194 G HA2 0.179 4.139 3.960 -0.000 0.000 0.314 194 G HA3 0.179 4.139 3.960 -0.000 0.000 0.314 194 G C -1.561 173.231 174.900 -0.180 0.000 1.364 194 G CA -0.708 44.310 45.100 -0.137 0.000 0.978 194 G HN 0.151 nan 8.290 nan 0.000 0.615 195 V N 0.938 120.821 119.914 -0.053 0.000 2.872 195 V HA 0.445 4.565 4.120 -0.000 0.000 0.307 195 V C 0.513 176.626 176.094 0.033 0.000 1.072 195 V CA -0.168 62.122 62.300 -0.017 0.000 1.148 195 V CB 1.051 32.893 31.823 0.032 0.000 0.954 195 V HN 0.636 nan 8.190 nan 0.000 0.490 196 L N 3.249 124.491 121.223 0.033 0.000 2.408 196 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 196 L C 0.314 177.225 176.870 0.069 0.000 0.986 196 L CA 0.003 54.887 54.840 0.074 0.000 0.820 196 L CB 1.832 43.933 42.059 0.069 0.000 1.303 196 L HN 0.801 nan 8.230 nan 0.000 0.411 197 G N 1.954 110.836 108.800 0.135 0.000 2.356 197 G HA2 0.586 4.546 3.960 -0.000 0.000 0.322 197 G HA3 0.586 4.546 3.960 -0.000 0.000 0.322 197 G C -0.922 174.022 174.900 0.073 0.000 1.125 197 G CA -0.275 44.950 45.100 0.208 0.000 0.885 197 G HN 0.269 nan 8.290 nan 0.000 0.467 198 V N 2.338 122.109 119.914 -0.238 0.000 2.444 198 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 198 V C -0.125 175.862 176.094 -0.179 0.000 1.022 198 V CA -0.898 61.289 62.300 -0.188 0.000 0.850 198 V CB 1.429 33.098 31.823 -0.257 0.000 0.992 198 V HN 0.718 nan 8.190 nan 0.000 0.426 199 K N 2.806 123.226 120.400 0.033 0.000 2.267 199 K HA 0.927 5.247 4.320 -0.000 0.000 0.246 199 K C -0.631 175.915 176.600 -0.091 0.000 0.954 199 K CA -0.661 55.614 56.287 -0.020 0.000 0.824 199 K CB 2.638 35.275 32.500 0.229 0.000 1.167 199 K HN 0.812 nan 8.250 nan 0.000 0.431 200 A N 2.142 124.737 122.820 -0.374 0.000 2.422 200 A HA 0.669 4.989 4.320 -0.000 0.000 0.302 200 A C -1.882 175.510 177.584 -0.320 0.000 1.041 200 A CA -0.637 51.287 52.037 -0.188 0.000 0.708 200 A CB 0.721 19.613 19.000 -0.179 0.000 1.257 200 A HN 0.602 nan 8.150 nan 0.000 0.414 201 Y N 0.750 121.058 120.300 0.013 0.000 2.442 201 Y HA 0.697 5.247 4.550 -0.000 0.000 0.344 201 Y C -0.212 175.739 175.900 0.086 0.000 0.976 201 Y CA -0.972 57.179 58.100 0.085 0.000 1.040 201 Y CB 2.113 40.638 38.460 0.109 0.000 1.228 201 Y HN 0.530 nan 8.280 nan 0.000 0.451 202 I N 4.031 124.745 120.570 0.239 0.000 2.497 202 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 202 I C -1.356 174.906 176.117 0.241 0.000 1.060 202 I CA -0.702 60.713 61.300 0.191 0.000 1.071 202 I CB 1.505 39.563 38.000 0.097 0.000 1.216 202 I HN 0.410 nan 8.210 nan 0.000 0.442 203 F N 9.114 129.119 119.950 0.092 0.000 2.421 203 F HA 0.524 5.051 4.527 -0.000 0.000 0.358 203 F C -0.302 175.529 175.800 0.052 0.000 1.115 203 F CA -1.067 56.978 58.000 0.074 0.000 1.160 203 F CB 0.879 39.918 39.000 0.066 0.000 1.123 203 F HN 0.329 nan 8.300 nan 0.000 0.508 204 L N 4.566 125.580 121.223 -0.348 0.000 2.861 204 L HA 0.842 5.182 4.340 -0.000 0.000 0.290 204 L C -0.276 176.345 176.870 -0.415 0.000 1.346 204 L CA -0.481 54.123 54.840 -0.393 0.000 0.779 204 L CB 0.428 42.399 42.059 -0.146 0.000 1.143 204 L HN 0.867 nan 8.230 nan 0.000 0.548 205 G N -0.998 107.360 108.800 -0.736 0.000 2.435 205 G HA2 0.153 4.113 3.960 -0.000 0.000 0.603 205 G HA3 0.153 4.113 3.960 -0.000 0.000 0.603 205 G C -0.979 173.888 174.900 -0.055 0.000 1.496 205 G CA -0.778 44.124 45.100 -0.330 0.000 0.896 205 G HN 0.109 nan 8.290 nan 0.000 0.657 206 E N -0.118 120.108 120.200 0.043 0.000 3.232 206 E HA 0.718 5.068 4.350 -0.000 0.000 0.248 206 E C 1.947 178.594 176.600 0.078 0.000 1.048 206 E CA 0.071 56.560 56.400 0.149 0.000 1.204 206 E CB 0.601 30.398 29.700 0.161 0.000 1.535 206 E HN 0.867 nan 8.360 nan 0.000 0.567 207 V N -0.548 119.408 119.914 0.070 0.000 1.134 207 V HA -0.338 3.782 4.120 -0.000 0.000 0.112 207 V C 1.054 177.166 176.094 0.030 0.000 0.801 207 V CA 2.740 65.066 62.300 0.043 0.000 2.848 207 V CB -1.721 30.122 31.823 0.033 0.000 0.446 207 V HN 0.831 nan 8.190 nan 0.000 0.200 208 I N 0.000 120.582 120.570 0.021 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494