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 2uu9_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 0.000 174.874 174.900 -0.043 0.000 0.946 2 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 3 N N 0.147 118.813 118.700 -0.057 0.000 2.471 3 N HA 0.045 4.785 4.740 -0.000 0.000 0.253 3 N C -0.986 174.465 175.510 -0.098 0.000 1.451 3 N CA -0.428 52.580 53.050 -0.071 0.000 1.068 3 N CB 0.617 39.069 38.487 -0.059 0.000 1.396 3 N HN 0.442 nan 8.380 nan 0.000 0.524 4 K N 1.372 121.706 120.400 -0.110 0.000 2.426 4 K HA 0.395 4.715 4.320 -0.000 0.000 0.254 4 K C -0.049 176.446 176.600 -0.176 0.000 0.936 4 K CA -0.772 55.425 56.287 -0.150 0.000 0.801 4 K CB 2.015 34.440 32.500 -0.124 0.000 1.139 4 K HN 0.111 nan 8.250 nan 0.000 0.424 5 I N -0.272 120.149 120.570 -0.247 0.000 2.872 5 I HA -0.005 4.165 4.170 -0.000 0.000 0.291 5 I C 0.531 176.540 176.117 -0.180 0.000 1.216 5 I CA 0.009 61.172 61.300 -0.230 0.000 1.424 5 I CB -0.162 37.608 38.000 -0.382 0.000 1.351 5 I HN 0.531 nan 8.210 nan 0.000 0.592 6 H N 7.223 126.157 119.070 -0.226 0.000 3.091 6 H HA 0.110 4.666 4.556 -0.000 0.000 0.289 6 H C -1.511 173.674 175.328 -0.239 0.000 0.995 6 H CA -1.171 54.685 56.048 -0.319 0.000 1.461 6 H CB 0.831 30.447 29.762 -0.243 0.000 1.510 6 H HN 0.513 nan 8.280 nan 0.000 0.546 7 P HA -0.222 nan 4.420 nan 0.000 0.218 7 P C 1.155 178.553 177.300 0.162 0.000 1.146 7 P CA 1.347 64.481 63.100 0.057 0.000 0.813 7 P CB 0.423 32.135 31.700 0.020 0.000 0.778 8 I N -0.006 120.728 120.570 0.273 0.000 2.188 8 I HA -0.068 4.102 4.170 -0.000 0.000 0.237 8 I C 2.831 178.882 176.117 -0.110 0.000 1.073 8 I CA 1.532 62.877 61.300 0.075 0.000 1.359 8 I CB -1.485 36.547 38.000 0.054 0.000 1.083 8 I HN -0.046 nan 8.210 nan 0.000 0.412 9 G N 0.775 109.421 108.800 -0.258 0.000 2.517 9 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.222 9 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.222 9 G C 1.577 176.429 174.900 -0.079 0.000 1.109 9 G CA 0.670 45.621 45.100 -0.249 0.000 0.746 9 G HN 0.323 nan 8.290 nan 0.000 0.576 10 F N 0.673 120.537 119.950 -0.143 0.000 2.456 10 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 10 F C 2.344 178.070 175.800 -0.124 0.000 1.104 10 F CA 0.475 58.404 58.000 -0.119 0.000 1.435 10 F CB 0.189 39.130 39.000 -0.099 0.000 1.078 10 F HN 0.034 nan 8.300 nan 0.000 0.546 11 R N -0.707 119.657 120.500 -0.228 0.000 2.437 11 R HA 0.242 4.582 4.340 -0.000 0.000 0.257 11 R C 1.911 178.012 176.300 -0.332 0.000 0.927 11 R CA -0.087 55.817 56.100 -0.328 0.000 1.078 11 R CB 0.047 30.229 30.300 -0.197 0.000 1.161 11 R HN 0.266 nan 8.270 nan 0.000 0.529 12 L N -0.161 120.807 121.223 -0.425 0.000 2.270 12 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 12 L C 2.097 178.540 176.870 -0.710 0.000 1.107 12 L CA 1.574 55.969 54.840 -0.741 0.000 0.772 12 L CB -0.512 40.902 42.059 -1.075 0.000 0.902 12 L HN 0.401 nan 8.230 nan 0.000 0.439 13 G N -0.075 108.492 108.800 -0.388 0.000 2.496 13 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.214 13 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.214 13 G C 1.046 175.878 174.900 -0.113 0.000 1.234 13 G CA 0.301 45.301 45.100 -0.167 0.000 0.807 13 G HN 0.020 nan 8.290 nan 0.000 0.543 14 I N 0.033 120.512 120.570 -0.152 0.000 4.575 14 I HA 0.157 4.327 4.170 -0.000 0.000 0.212 14 I C 2.616 178.674 176.117 -0.097 0.000 1.552 14 I CA 0.900 62.143 61.300 -0.096 0.000 1.147 14 I CB -0.521 37.423 38.000 -0.094 0.000 1.680 14 I HN 0.410 nan 8.210 nan 0.000 0.682 15 T N 0.169 114.687 114.554 -0.060 0.000 3.944 15 T HA -0.331 4.019 4.350 -0.000 0.000 0.223 15 T C 0.882 175.557 174.700 -0.041 0.000 0.929 15 T CA 2.027 64.107 62.100 -0.033 0.000 1.297 15 T CB -0.576 68.288 68.868 -0.006 0.000 0.867 15 T HN 0.573 nan 8.240 nan 0.000 0.584 16 R N 0.796 121.242 120.500 -0.090 0.000 2.873 16 R HA 0.686 5.026 4.340 -0.000 0.000 0.264 16 R C -1.381 174.832 176.300 -0.145 0.000 1.026 16 R CA -0.822 55.215 56.100 -0.104 0.000 1.002 16 R CB 1.588 31.808 30.300 -0.133 0.000 1.174 16 R HN 0.368 nan 8.270 nan 0.000 0.488 17 D N 0.713 121.048 120.400 -0.108 0.000 2.547 17 D HA 0.238 4.878 4.640 -0.000 0.000 0.231 17 D C -0.502 175.781 176.300 -0.028 0.000 1.099 17 D CA -0.418 53.565 54.000 -0.029 0.000 0.901 17 D CB 1.078 41.936 40.800 0.097 0.000 1.478 17 D HN 0.319 nan 8.370 nan 0.000 0.471 18 W N 1.065 122.337 121.300 -0.047 0.000 2.148 18 W HA 0.032 4.692 4.660 -0.000 0.000 0.347 18 W C 1.122 177.616 176.519 -0.041 0.000 1.288 18 W CA 0.065 57.372 57.345 -0.064 0.000 1.252 18 W CB 0.499 29.896 29.460 -0.105 0.000 1.156 18 W HN 0.496 nan 8.180 nan 0.000 0.580 19 E N 0.383 120.689 120.200 0.178 0.000 2.474 19 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 19 E C -0.244 176.436 176.600 0.134 0.000 1.039 19 E CA 0.265 56.743 56.400 0.130 0.000 0.881 19 E CB 0.410 30.166 29.700 0.093 0.000 0.970 19 E HN 0.080 nan 8.360 nan 0.000 0.486 20 S N 1.229 116.982 115.700 0.088 0.000 2.461 20 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 20 S C -0.801 173.576 174.600 -0.372 0.000 1.201 20 S CA -0.818 57.365 58.200 -0.029 0.000 1.171 20 S CB 0.509 63.681 63.200 -0.046 0.000 1.169 20 S HN 0.166 nan 8.310 nan 0.000 0.456 21 R N 2.779 123.185 120.500 -0.157 0.000 2.280 21 R HA 0.557 4.897 4.340 -0.000 0.000 0.326 21 R C -0.924 175.339 176.300 -0.062 0.000 1.080 21 R CA -0.638 55.331 56.100 -0.218 0.000 1.002 21 R CB 0.236 30.511 30.300 -0.041 0.000 1.136 21 R HN 0.706 nan 8.270 nan 0.000 0.509 22 W N 2.349 123.575 121.300 -0.123 0.000 3.818 22 W HA 0.200 4.859 4.660 -0.000 0.000 0.283 22 W C -1.969 174.467 176.519 -0.138 0.000 1.265 22 W CA -1.612 55.674 57.345 -0.098 0.000 1.226 22 W CB -0.184 29.218 29.460 -0.097 0.000 1.281 22 W HN 0.371 nan 8.180 nan 0.000 0.539 23 Y N 2.877 123.288 120.300 0.185 0.000 2.281 23 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 23 Y C -0.175 175.857 175.900 0.220 0.000 1.304 23 Y CA 0.887 59.055 58.100 0.114 0.000 1.465 23 Y CB 1.149 39.641 38.460 0.053 0.000 1.350 23 Y HN 0.743 nan 8.280 nan 0.000 0.575 24 A N 1.816 123.824 122.820 -1.353 0.000 2.590 24 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 24 A C -0.763 176.325 177.584 -0.826 0.000 1.050 24 A CA -0.345 51.279 52.037 -0.688 0.000 0.697 24 A CB 0.053 18.959 19.000 -0.157 0.000 1.277 24 A HN 1.230 nan 8.150 nan 0.000 0.411 25 G N -0.090 108.602 108.800 -0.180 0.000 2.528 25 G HA2 0.466 4.426 3.960 -0.000 0.000 0.289 25 G HA3 0.466 4.426 3.960 -0.000 0.000 0.289 25 G C 0.729 175.668 174.900 0.065 0.000 1.192 25 G CA -0.028 45.097 45.100 0.041 0.000 0.921 25 G HN 1.311 nan 8.290 nan 0.000 0.512 26 K N -0.804 119.639 120.400 0.072 0.000 2.589 26 K HA -0.081 4.239 4.320 -0.000 0.000 0.195 26 K C 1.316 177.950 176.600 0.056 0.000 1.042 26 K CA 1.375 57.688 56.287 0.044 0.000 0.940 26 K CB -0.028 32.490 32.500 0.030 0.000 0.776 26 K HN 0.430 nan 8.250 nan 0.000 0.487 27 K N -0.178 120.276 120.400 0.089 0.000 2.370 27 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 27 K C 1.408 178.132 176.600 0.207 0.000 1.070 27 K CA 0.370 56.727 56.287 0.117 0.000 0.998 27 K CB 0.520 33.082 32.500 0.103 0.000 0.911 27 K HN 0.157 nan 8.250 nan 0.000 0.533 28 Q N -0.794 119.125 119.800 0.199 0.000 2.471 28 Q HA 0.094 4.434 4.340 -0.000 0.000 0.241 28 Q C 1.363 177.501 176.000 0.230 0.000 0.886 28 Q CA 0.044 56.025 55.803 0.297 0.000 0.953 28 Q CB -0.358 28.461 28.738 0.135 0.000 1.108 28 Q HN 0.197 nan 8.270 nan 0.000 0.575 29 Y N 3.221 123.548 120.300 0.045 0.000 2.100 29 Y HA -0.456 4.094 4.550 -0.000 0.000 0.267 29 Y C 2.313 178.254 175.900 0.068 0.000 1.250 29 Y CA 2.541 60.691 58.100 0.085 0.000 1.105 29 Y CB 0.041 38.497 38.460 -0.007 0.000 0.924 29 Y HN 0.132 nan 8.280 nan 0.000 0.508 30 R N -1.038 119.593 120.500 0.218 0.000 2.120 30 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 30 R C 1.763 178.049 176.300 -0.023 0.000 1.123 30 R CA 1.773 57.898 56.100 0.043 0.000 0.975 30 R CB -0.957 29.237 30.300 -0.176 0.000 0.866 30 R HN 0.478 nan 8.270 nan 0.000 0.446 31 H N 1.448 120.584 119.070 0.110 0.000 2.307 31 H HA 0.034 4.590 4.556 -0.000 0.000 0.303 31 H C 2.338 177.674 175.328 0.013 0.000 1.073 31 H CA 1.460 57.534 56.048 0.043 0.000 1.338 31 H CB -0.241 29.525 29.762 0.006 0.000 1.389 31 H HN 0.168 nan 8.280 nan 0.000 0.503 32 L N 0.391 121.667 121.223 0.089 0.000 2.261 32 L HA -0.179 4.160 4.340 -0.000 0.000 0.216 32 L C 2.520 179.422 176.870 0.053 0.000 1.114 32 L CA 0.513 55.261 54.840 -0.153 0.000 0.777 32 L CB -0.320 41.375 42.059 -0.608 0.000 0.910 32 L HN 0.107 nan 8.230 nan 0.000 0.440 33 L N -0.439 120.934 121.223 0.251 0.000 2.071 33 L HA -0.127 4.213 4.340 -0.000 0.000 0.201 33 L C 2.188 179.164 176.870 0.176 0.000 1.076 33 L CA 1.190 56.212 54.840 0.303 0.000 0.755 33 L CB -0.500 41.755 42.059 0.326 0.000 0.915 33 L HN 0.107 nan 8.230 nan 0.000 0.445 34 L N -0.086 121.215 121.223 0.131 0.000 2.263 34 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 34 L C 2.123 179.039 176.870 0.077 0.000 1.111 34 L CA 2.165 57.060 54.840 0.092 0.000 0.773 34 L CB -0.721 41.388 42.059 0.083 0.000 0.906 34 L HN 0.622 nan 8.230 nan 0.000 0.439 35 E N -0.130 120.112 120.200 0.070 0.000 2.014 35 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 35 E C 1.646 178.275 176.600 0.049 0.000 0.980 35 E CA 1.221 57.641 56.400 0.034 0.000 0.807 35 E CB 0.053 29.742 29.700 -0.019 0.000 0.770 35 E HN 0.394 nan 8.360 nan 0.000 0.451 36 D N 0.308 120.757 120.400 0.082 0.000 2.203 36 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 36 D C 1.911 178.270 176.300 0.098 0.000 0.997 36 D CA 1.096 55.166 54.000 0.116 0.000 0.863 36 D CB -0.227 40.704 40.800 0.219 0.000 0.928 36 D HN 0.134 nan 8.370 nan 0.000 0.458 37 Q N 0.267 120.123 119.800 0.094 0.000 1.965 37 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 37 Q C 2.144 178.178 176.000 0.056 0.000 0.981 37 Q CA 1.245 57.093 55.803 0.075 0.000 0.834 37 Q CB -0.202 28.579 28.738 0.072 0.000 0.900 37 Q HN 0.194 nan 8.270 nan 0.000 0.426 38 R N -0.198 120.331 120.500 0.048 0.000 2.154 38 R HA -0.167 4.173 4.340 -0.000 0.000 0.248 38 R C 2.246 178.565 176.300 0.032 0.000 1.155 38 R CA 1.300 57.421 56.100 0.035 0.000 0.979 38 R CB -0.515 29.803 30.300 0.030 0.000 0.869 38 R HN 0.315 nan 8.270 nan 0.000 0.452 39 I N 0.320 120.911 120.570 0.036 0.000 2.060 39 I HA -0.289 3.881 4.170 -0.000 0.000 0.233 39 I C 2.053 178.193 176.117 0.038 0.000 1.054 39 I CA 1.396 62.715 61.300 0.033 0.000 1.318 39 I CB -0.212 37.811 38.000 0.039 0.000 1.054 39 I HN 0.079 nan 8.210 nan 0.000 0.395 40 R N 0.907 121.437 120.500 0.050 0.000 2.417 40 R HA -0.125 4.215 4.340 -0.000 0.000 0.220 40 R C 2.059 178.383 176.300 0.040 0.000 1.128 40 R CA 0.805 56.935 56.100 0.051 0.000 1.048 40 R CB -0.611 29.726 30.300 0.062 0.000 0.835 40 R HN 0.535 nan 8.270 nan 0.000 0.483 41 G N 0.479 109.300 108.800 0.035 0.000 2.404 41 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 41 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 41 G C 1.063 175.977 174.900 0.023 0.000 1.174 41 G CA 0.376 45.492 45.100 0.027 0.000 0.780 41 G HN 0.070 nan 8.290 nan 0.000 0.537 42 L N 0.379 121.616 121.223 0.024 0.000 2.130 42 L HA 0.281 4.621 4.340 -0.000 0.000 0.200 42 L C 2.644 179.532 176.870 0.030 0.000 1.075 42 L CA 0.532 55.386 54.840 0.024 0.000 0.768 42 L CB -0.898 41.173 42.059 0.020 0.000 0.933 42 L HN 0.056 nan 8.230 nan 0.000 0.451 43 L N -0.080 121.162 121.223 0.031 0.000 2.456 43 L HA -0.253 4.087 4.340 -0.000 0.000 0.225 43 L C 1.983 178.881 176.870 0.046 0.000 1.142 43 L CA 1.543 56.405 54.840 0.037 0.000 0.796 43 L CB -0.654 41.427 42.059 0.038 0.000 0.920 43 L HN 0.539 nan 8.230 nan 0.000 0.446 44 E N -0.893 119.331 120.200 0.040 0.000 2.332 44 E HA -0.027 4.323 4.350 -0.000 0.000 0.202 44 E C 1.768 178.386 176.600 0.029 0.000 0.877 44 E CA -0.094 56.328 56.400 0.037 0.000 0.979 44 E CB 0.292 30.006 29.700 0.023 0.000 0.969 44 E HN 0.383 nan 8.360 nan 0.000 0.495 45 K N 0.718 121.131 120.400 0.022 0.000 2.432 45 K HA -0.029 4.291 4.320 -0.000 0.000 0.196 45 K C 1.521 178.155 176.600 0.056 0.000 1.038 45 K CA 0.698 56.996 56.287 0.019 0.000 0.986 45 K CB 0.313 32.819 32.500 0.010 0.000 0.782 45 K HN 0.036 nan 8.250 nan 0.000 0.485 46 E N 0.395 120.631 120.200 0.061 0.000 2.134 46 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 46 E C 1.279 177.929 176.600 0.084 0.000 0.937 46 E CA 0.500 56.939 56.400 0.064 0.000 0.874 46 E CB -0.087 29.638 29.700 0.042 0.000 0.853 46 E HN 0.057 nan 8.360 nan 0.000 0.471 47 L N 2.086 123.358 121.223 0.081 0.000 2.762 47 L HA -0.033 4.307 4.340 -0.000 0.000 0.250 47 L C 1.662 178.614 176.870 0.137 0.000 1.160 47 L CA 0.333 55.222 54.840 0.082 0.000 0.951 47 L CB -1.060 41.036 42.059 0.062 0.000 1.148 47 L HN 0.097 nan 8.230 nan 0.000 0.424 48 Y N 0.493 120.795 120.300 0.003 0.000 2.145 48 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 48 Y C 2.502 178.398 175.900 -0.006 0.000 1.145 48 Y CA 1.282 59.381 58.100 -0.002 0.000 1.148 48 Y CB -0.409 38.048 38.460 -0.006 0.000 0.981 48 Y HN 0.258 nan 8.280 nan 0.000 0.507 49 S N 0.454 116.107 115.700 -0.079 0.000 2.407 49 S HA -0.285 4.185 4.470 -0.000 0.000 0.235 49 S C 2.221 176.744 174.600 -0.129 0.000 1.036 49 S CA 1.382 59.476 58.200 -0.177 0.000 1.013 49 S CB -0.809 62.344 63.200 -0.078 0.000 0.820 49 S HN 0.619 nan 8.310 nan 0.000 0.476 50 A N 0.458 123.250 122.820 -0.047 0.000 2.021 50 A HA 0.470 4.790 4.320 -0.000 0.000 0.216 50 A C 1.480 179.054 177.584 -0.016 0.000 1.163 50 A CA 0.779 52.802 52.037 -0.024 0.000 0.676 50 A CB -0.756 18.249 19.000 0.007 0.000 0.818 50 A HN 1.188 nan 8.150 nan 0.000 0.453 51 G N 0.406 109.212 108.800 0.011 0.000 2.643 51 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.280 51 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.280 51 G C -0.065 174.882 174.900 0.079 0.000 1.120 51 G CA -0.061 45.072 45.100 0.055 0.000 1.165 51 G HN 1.449 nan 8.290 nan 0.000 0.540 52 L N -0.702 120.586 121.223 0.108 0.000 2.513 52 L HA 0.654 4.994 4.340 -0.000 0.000 0.272 52 L C 1.100 178.024 176.870 0.090 0.000 1.187 52 L CA 0.048 54.946 54.840 0.096 0.000 0.895 52 L CB 0.624 42.740 42.059 0.095 0.000 1.147 52 L HN 0.488 nan 8.230 nan 0.000 0.483 53 A N 5.156 128.032 122.820 0.093 0.000 1.974 53 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 53 A C 1.182 178.812 177.584 0.077 0.000 1.479 53 A CA 0.226 52.305 52.037 0.069 0.000 0.615 53 A CB -0.067 18.964 19.000 0.052 0.000 1.130 53 A HN 0.864 nan 8.150 nan 0.000 0.497 54 R N -1.277 119.283 120.500 0.100 0.000 2.720 54 R HA 0.580 4.920 4.340 -0.000 0.000 0.272 54 R C -1.796 174.624 176.300 0.200 0.000 0.991 54 R CA -0.316 55.851 56.100 0.111 0.000 1.010 54 R CB 1.696 32.014 30.300 0.031 0.000 1.141 54 R HN 0.175 nan 8.270 nan 0.000 0.494 55 V N 3.462 123.478 119.914 0.170 0.000 2.570 55 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 55 V C -1.188 174.997 176.094 0.151 0.000 1.005 55 V CA -0.739 61.653 62.300 0.154 0.000 1.111 55 V CB 0.568 32.454 31.823 0.105 0.000 1.259 55 V HN 0.858 nan 8.190 nan 0.000 0.571 56 D N 2.044 122.559 120.400 0.192 0.000 2.341 56 D HA 0.344 4.984 4.640 -0.000 0.000 0.235 56 D C -0.077 176.315 176.300 0.152 0.000 1.265 56 D CA 0.579 54.682 54.000 0.172 0.000 0.888 56 D CB 0.876 41.794 40.800 0.197 0.000 1.192 56 D HN 0.308 nan 8.370 nan 0.000 0.462 57 I N -0.161 120.518 120.570 0.182 0.000 2.715 57 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 57 I C -0.787 175.506 176.117 0.294 0.000 1.371 57 I CA -0.586 60.835 61.300 0.202 0.000 1.056 57 I CB 1.780 39.921 38.000 0.236 0.000 1.339 57 I HN 0.240 nan 8.210 nan 0.000 0.425 58 E N 5.622 125.943 120.200 0.202 0.000 2.244 58 E HA 0.694 5.044 4.350 -0.000 0.000 0.266 58 E C -1.063 175.588 176.600 0.084 0.000 0.914 58 E CA -0.985 55.546 56.400 0.219 0.000 0.794 58 E CB 2.775 32.555 29.700 0.133 0.000 1.210 58 E HN 0.404 nan 8.360 nan 0.000 0.414 59 R N 0.394 120.932 120.500 0.063 0.000 2.808 59 R HA 0.672 5.012 4.340 -0.000 0.000 0.272 59 R C -0.363 175.919 176.300 -0.030 0.000 0.995 59 R CA -0.449 55.588 56.100 -0.105 0.000 0.917 59 R CB 1.878 31.917 30.300 -0.436 0.000 1.217 59 R HN 0.602 nan 8.270 nan 0.000 0.471 60 A N 0.624 123.407 122.820 -0.060 0.000 1.921 60 A HA 0.692 5.012 4.320 -0.000 0.000 0.202 60 A C -0.459 177.098 177.584 -0.044 0.000 1.721 60 A CA 0.617 52.638 52.037 -0.027 0.000 1.025 60 A CB 0.758 19.746 19.000 -0.019 0.000 1.060 60 A HN 0.816 nan 8.150 nan 0.000 0.535 61 A N -0.178 122.599 122.820 -0.072 0.000 1.042 61 A HA 0.433 4.753 4.320 -0.000 0.000 0.198 61 A C -0.322 177.220 177.584 -0.071 0.000 0.907 61 A CA 0.172 52.164 52.037 -0.075 0.000 0.561 61 A CB -0.699 18.275 19.000 -0.043 0.000 0.427 61 A HN 0.829 nan 8.150 nan 0.000 0.322 62 D N -0.358 119.988 120.400 -0.089 0.000 2.946 62 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 62 D C 0.018 176.276 176.300 -0.070 0.000 1.068 62 D CA 1.960 55.915 54.000 -0.074 0.000 1.011 62 D CB -1.296 39.472 40.800 -0.054 0.000 1.105 62 D HN 0.735 nan 8.370 nan 0.000 0.425 63 N N 0.134 118.788 118.700 -0.077 0.000 2.361 63 N HA 0.560 5.300 4.740 -0.000 0.000 0.302 63 N C -0.461 174.996 175.510 -0.087 0.000 1.074 63 N CA -0.327 52.685 53.050 -0.064 0.000 0.850 63 N CB 2.631 41.091 38.487 -0.045 0.000 1.228 63 N HN -0.112 nan 8.380 nan 0.000 0.491 64 V N 0.645 120.520 119.914 -0.066 0.000 2.577 64 V HA 0.413 4.533 4.120 -0.000 0.000 0.294 64 V C -0.222 175.857 176.094 -0.026 0.000 1.052 64 V CA -1.160 61.099 62.300 -0.068 0.000 0.891 64 V CB 1.401 33.174 31.823 -0.083 0.000 1.017 64 V HN 0.807 nan 8.190 nan 0.000 0.436 65 A N 3.834 126.653 122.820 -0.000 0.000 2.450 65 A HA 0.659 4.979 4.320 -0.000 0.000 0.255 65 A C 0.082 177.682 177.584 0.026 0.000 1.096 65 A CA -0.096 51.952 52.037 0.018 0.000 0.778 65 A CB 0.707 19.732 19.000 0.043 0.000 1.031 65 A HN 1.063 nan 8.150 nan 0.000 0.494 66 V N 3.471 123.392 119.914 0.010 0.000 2.656 66 V HA 0.073 4.193 4.120 -0.000 0.000 0.312 66 V C 0.306 176.390 176.094 -0.016 0.000 1.181 66 V CA -0.279 62.029 62.300 0.013 0.000 1.250 66 V CB 0.310 32.137 31.823 0.006 0.000 1.468 66 V HN 0.891 nan 8.190 nan 0.000 0.651 67 T N 1.422 115.955 114.554 -0.035 0.000 3.333 67 T HA 0.072 4.422 4.350 -0.000 0.000 0.240 67 T C 0.507 175.068 174.700 -0.232 0.000 0.961 67 T CA 0.327 62.337 62.100 -0.150 0.000 1.215 67 T CB -0.078 68.684 68.868 -0.177 0.000 1.031 67 T HN 0.195 nan 8.240 nan 0.000 0.709 68 V N 5.815 125.641 119.914 -0.146 0.000 2.425 68 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 68 V C 0.868 176.875 176.094 -0.145 0.000 1.017 68 V CA -0.216 62.034 62.300 -0.082 0.000 1.062 68 V CB -0.534 31.274 31.823 -0.026 0.000 0.997 68 V HN 0.733 nan 8.190 nan 0.000 0.476 69 H N 4.235 123.325 119.070 0.033 0.000 2.668 69 H HA 0.556 5.112 4.556 -0.000 0.000 0.303 69 H C -0.177 175.167 175.328 0.026 0.000 1.074 69 H CA -0.080 55.986 56.048 0.029 0.000 1.406 69 H CB 1.637 31.417 29.762 0.030 0.000 1.442 69 H HN 0.422 nan 8.280 nan 0.000 0.482 70 V N 0.999 120.984 119.914 0.118 0.000 3.182 70 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 70 V C 0.541 176.670 176.094 0.058 0.000 1.240 70 V CA -0.550 61.795 62.300 0.075 0.000 1.063 70 V CB 1.932 33.781 31.823 0.042 0.000 1.076 70 V HN 0.789 nan 8.190 nan 0.000 0.446 71 A N 0.038 122.879 122.820 0.034 0.000 2.431 71 A HA 0.369 4.689 4.320 -0.000 0.000 0.239 71 A C 0.708 178.297 177.584 0.008 0.000 1.230 71 A CA 0.098 52.148 52.037 0.021 0.000 0.928 71 A CB 0.157 19.165 19.000 0.012 0.000 1.006 71 A HN 0.696 nan 8.150 nan 0.000 0.520 72 K N 0.552 120.955 120.400 0.004 0.000 3.271 72 K HA 0.189 4.509 4.320 -0.000 0.000 0.192 72 K C -2.188 174.410 176.600 -0.002 0.000 1.108 72 K CA -1.438 54.845 56.287 -0.005 0.000 0.902 72 K CB 1.297 33.786 32.500 -0.019 0.000 0.889 72 K HN 0.129 nan 8.250 nan 0.000 0.520 73 P HA -0.256 nan 4.420 nan 0.000 0.218 73 P C 1.434 178.733 177.300 -0.003 0.000 1.150 73 P CA 1.588 64.689 63.100 0.001 0.000 0.841 73 P CB 0.162 31.863 31.700 0.002 0.000 0.784 74 G N 0.186 108.983 108.800 -0.005 0.000 2.485 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 74 G C 1.545 176.441 174.900 -0.007 0.000 1.115 74 G CA 0.953 46.049 45.100 -0.006 0.000 0.751 74 G HN 0.309 nan 8.290 nan 0.000 0.567 75 V N 0.233 120.142 119.914 -0.009 0.000 3.306 75 V HA -0.011 4.109 4.120 -0.000 0.000 0.264 75 V C 2.607 178.699 176.094 -0.003 0.000 1.149 75 V CA 0.921 63.216 62.300 -0.009 0.000 1.143 75 V CB 0.365 32.179 31.823 -0.015 0.000 0.767 75 V HN 0.255 nan 8.190 nan 0.000 0.476 76 V N -0.543 119.370 119.914 -0.002 0.000 2.500 76 V HA -0.019 4.101 4.120 -0.000 0.000 0.243 76 V C 2.287 178.379 176.094 -0.003 0.000 1.039 76 V CA 1.008 63.308 62.300 -0.001 0.000 1.053 76 V CB -0.335 31.486 31.823 -0.002 0.000 0.695 76 V HN 0.320 nan 8.190 nan 0.000 0.463 77 I N 0.471 121.038 120.570 -0.004 0.000 2.202 77 I HA 0.107 4.277 4.170 -0.000 0.000 0.242 77 I C 1.680 177.795 176.117 -0.004 0.000 1.091 77 I CA 1.851 63.148 61.300 -0.005 0.000 1.368 77 I CB -1.646 36.351 38.000 -0.005 0.000 1.058 77 I HN 0.530 nan 8.210 nan 0.000 0.410 78 G N 1.234 110.032 108.800 -0.004 0.000 2.498 78 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.245 78 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.245 78 G C 0.203 175.101 174.900 -0.004 0.000 1.204 78 G CA -0.337 44.761 45.100 -0.004 0.000 0.933 78 G HN 0.351 nan 8.290 nan 0.000 0.574 79 R N 1.680 122.178 120.500 -0.003 0.000 2.853 79 R HA 0.402 4.742 4.340 -0.000 0.000 0.238 79 R C 1.702 178.000 176.300 -0.003 0.000 1.538 79 R CA 1.125 57.223 56.100 -0.003 0.000 1.166 79 R CB -0.453 29.846 30.300 -0.003 0.000 1.201 79 R HN 2.089 nan 8.270 nan 0.000 0.606 80 G N 0.815 109.613 108.800 -0.003 0.000 2.451 80 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.253 80 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.253 80 G C 0.764 175.662 174.900 -0.003 0.000 1.033 80 G CA 0.461 45.559 45.100 -0.003 0.000 0.633 80 G HN 0.799 nan 8.290 nan 0.000 0.537 81 G N -0.978 107.820 108.800 -0.003 0.000 4.511 81 G HA2 0.240 4.200 3.960 -0.000 0.000 0.220 81 G HA3 0.240 4.200 3.960 -0.000 0.000 0.220 81 G C 0.488 175.386 174.900 -0.003 0.000 0.733 81 G CA 0.978 46.075 45.100 -0.004 0.000 0.897 81 G HN 0.629 nan 8.290 nan 0.000 0.691 82 E N 0.964 121.162 120.200 -0.003 0.000 2.267 82 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 82 E C 2.145 178.744 176.600 -0.002 0.000 0.998 82 E CA 1.527 57.926 56.400 -0.002 0.000 0.830 82 E CB 0.053 29.752 29.700 -0.002 0.000 0.751 82 E HN 0.480 nan 8.360 nan 0.000 0.491 83 R N 0.272 120.771 120.500 -0.002 0.000 2.048 83 R HA 0.197 4.537 4.340 -0.000 0.000 0.221 83 R C 2.152 178.452 176.300 -0.001 0.000 1.174 83 R CA 1.247 57.346 56.100 -0.001 0.000 0.971 83 R CB -0.927 29.373 30.300 -0.001 0.000 0.863 83 R HN 0.316 nan 8.270 nan 0.000 0.439 84 I N 1.216 121.785 120.570 -0.003 0.000 3.233 84 I HA -0.167 4.003 4.170 -0.000 0.000 0.287 84 I C 1.308 177.422 176.117 -0.004 0.000 1.329 84 I CA 0.624 61.922 61.300 -0.004 0.000 1.385 84 I CB -0.066 37.930 38.000 -0.007 0.000 1.053 84 I HN 0.164 nan 8.210 nan 0.000 0.525 85 R N -0.204 120.294 120.500 -0.003 0.000 2.102 85 R HA 0.046 4.386 4.340 -0.000 0.000 0.208 85 R C 1.758 178.056 176.300 -0.003 0.000 1.131 85 R CA 1.451 57.549 56.100 -0.004 0.000 1.054 85 R CB -0.779 29.519 30.300 -0.003 0.000 0.954 85 R HN 0.172 nan 8.270 nan 0.000 0.465 86 V N 2.114 122.028 119.914 -0.001 0.000 2.720 86 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 86 V C 2.196 178.290 176.094 0.001 0.000 1.082 86 V CA 1.538 63.838 62.300 -0.000 0.000 1.101 86 V CB -0.597 31.227 31.823 0.002 0.000 0.693 86 V HN 0.206 nan 8.190 nan 0.000 0.479 87 L N -0.354 120.869 121.223 0.001 0.000 2.007 87 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 87 L C 2.722 179.591 176.870 -0.001 0.000 1.073 87 L CA 1.504 56.345 54.840 0.002 0.000 0.744 87 L CB -0.735 41.325 42.059 0.002 0.000 0.898 87 L HN 0.118 nan 8.230 nan 0.000 0.435 88 R N 0.020 120.518 120.500 -0.004 0.000 2.226 88 R HA -0.239 4.101 4.340 -0.000 0.000 0.246 88 R C 2.094 178.390 176.300 -0.007 0.000 1.161 88 R CA 1.417 57.514 56.100 -0.007 0.000 0.997 88 R CB -0.267 30.029 30.300 -0.008 0.000 0.870 88 R HN 0.342 nan 8.270 nan 0.000 0.465 89 E N 0.872 121.069 120.200 -0.005 0.000 2.016 89 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 89 E C 1.735 178.332 176.600 -0.005 0.000 0.985 89 E CA 1.135 57.532 56.400 -0.005 0.000 0.802 89 E CB 0.099 29.797 29.700 -0.003 0.000 0.762 89 E HN 0.167 nan 8.360 nan 0.000 0.448 90 E N 0.950 121.149 120.200 -0.002 0.000 2.065 90 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 90 E C 2.316 178.914 176.600 -0.003 0.000 1.016 90 E CA 1.267 57.667 56.400 -0.000 0.000 0.818 90 E CB -0.764 28.938 29.700 0.004 0.000 0.749 90 E HN 0.355 nan 8.360 nan 0.000 0.453 91 L N 0.799 122.020 121.223 -0.004 0.000 1.978 91 L HA -0.321 4.019 4.340 -0.000 0.000 0.235 91 L C 2.445 179.307 176.870 -0.013 0.000 1.094 91 L CA 2.659 57.494 54.840 -0.008 0.000 0.814 91 L CB -0.469 41.584 42.059 -0.010 0.000 0.911 91 L HN 0.149 nan 8.230 nan 0.000 0.442 92 A N -0.953 121.858 122.820 -0.015 0.000 1.969 92 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 92 A C 2.166 179.741 177.584 -0.016 0.000 1.169 92 A CA 1.558 53.584 52.037 -0.019 0.000 0.635 92 A CB -0.494 18.494 19.000 -0.019 0.000 0.810 92 A HN 0.513 nan 8.150 nan 0.000 0.445 93 K N -0.808 119.585 120.400 -0.011 0.000 2.211 93 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 93 K C 1.712 178.307 176.600 -0.009 0.000 1.047 93 K CA 1.019 57.300 56.287 -0.009 0.000 0.935 93 K CB -0.482 32.014 32.500 -0.006 0.000 0.728 93 K HN 0.480 nan 8.250 nan 0.000 0.452 94 L N 0.348 121.566 121.223 -0.009 0.000 2.117 94 L HA -0.097 4.243 4.340 -0.000 0.000 0.200 94 L C 2.305 179.168 176.870 -0.012 0.000 1.110 94 L CA 1.788 56.623 54.840 -0.007 0.000 0.774 94 L CB -1.092 40.966 42.059 -0.003 0.000 0.934 94 L HN 0.286 nan 8.230 nan 0.000 0.456 95 T N -2.274 112.269 114.554 -0.018 0.000 2.571 95 T HA 0.149 4.499 4.350 -0.000 0.000 0.225 95 T C 1.235 175.916 174.700 -0.032 0.000 1.319 95 T CA 0.877 62.960 62.100 -0.028 0.000 1.602 95 T CB -1.034 67.811 68.868 -0.040 0.000 0.979 95 T HN 0.510 nan 8.240 nan 0.000 0.379 96 G N -0.055 108.722 108.800 -0.038 0.000 4.589 96 G HA2 0.169 4.129 3.960 -0.000 0.000 0.218 96 G HA3 0.169 4.129 3.960 -0.000 0.000 0.218 96 G C -0.231 174.645 174.900 -0.041 0.000 0.678 96 G CA -0.532 44.545 45.100 -0.037 0.000 0.859 96 G HN 0.687 nan 8.290 nan 0.000 0.650 97 K N 1.087 121.459 120.400 -0.046 0.000 2.156 97 K HA 0.538 4.858 4.320 -0.000 0.000 0.250 97 K C -1.050 175.527 176.600 -0.040 0.000 0.955 97 K CA -0.906 55.351 56.287 -0.050 0.000 0.855 97 K CB 1.477 33.936 32.500 -0.068 0.000 1.101 97 K HN -0.001 nan 8.250 nan 0.000 0.434 98 N N 1.461 120.139 118.700 -0.036 0.000 2.444 98 N HA 0.317 5.057 4.740 -0.000 0.000 0.262 98 N C -0.594 174.898 175.510 -0.030 0.000 0.974 98 N CA -0.406 52.627 53.050 -0.028 0.000 0.933 98 N CB 1.850 40.322 38.487 -0.024 0.000 1.137 98 N HN 0.493 nan 8.380 nan 0.000 0.498 99 V N -1.067 118.830 119.914 -0.027 0.000 3.114 99 V HA 0.809 4.929 4.120 -0.000 0.000 0.308 99 V C -0.212 175.871 176.094 -0.019 0.000 1.168 99 V CA -1.251 61.033 62.300 -0.026 0.000 1.015 99 V CB 1.446 33.249 31.823 -0.033 0.000 1.050 99 V HN 0.585 nan 8.190 nan 0.000 0.433 100 A N 3.340 126.149 122.820 -0.017 0.000 2.491 100 A HA 0.530 4.850 4.320 -0.000 0.000 0.261 100 A C 0.064 177.639 177.584 -0.016 0.000 1.101 100 A CA -0.127 51.901 52.037 -0.015 0.000 0.772 100 A CB -0.138 18.855 19.000 -0.012 0.000 1.043 100 A HN 1.356 nan 8.150 nan 0.000 0.501 101 L N 4.965 126.178 121.223 -0.016 0.000 2.657 101 L HA 0.151 4.491 4.340 -0.000 0.000 0.239 101 L C 0.344 177.198 176.870 -0.026 0.000 1.215 101 L CA -0.330 54.500 54.840 -0.018 0.000 1.161 101 L CB -0.835 41.216 42.059 -0.013 0.000 1.436 101 L HN 0.869 nan 8.230 nan 0.000 0.414 102 N N 0.580 119.259 118.700 -0.035 0.000 2.148 102 N HA 0.028 4.768 4.740 -0.000 0.000 0.212 102 N C -0.532 174.937 175.510 -0.069 0.000 1.340 102 N CA 0.072 53.092 53.050 -0.050 0.000 0.882 102 N CB 0.748 39.198 38.487 -0.062 0.000 1.085 102 N HN 0.135 nan 8.380 nan 0.000 0.437 103 V N 1.114 120.981 119.914 -0.078 0.000 2.944 103 V HA 0.053 4.173 4.120 -0.000 0.000 0.259 103 V C -0.452 175.594 176.094 -0.080 0.000 0.849 103 V CA -0.570 61.683 62.300 -0.079 0.000 0.976 103 V CB 1.009 32.809 31.823 -0.038 0.000 0.997 103 V HN 0.548 nan 8.190 nan 0.000 0.498 104 Q N 2.293 122.001 119.800 -0.153 0.000 2.340 104 Q HA 0.347 4.687 4.340 -0.000 0.000 0.249 104 Q C 0.001 176.018 176.000 0.030 0.000 0.957 104 Q CA 0.255 56.017 55.803 -0.067 0.000 0.882 104 Q CB 1.844 30.518 28.738 -0.106 0.000 1.235 104 Q HN 0.818 nan 8.270 nan 0.000 0.439 105 E N 0.887 121.124 120.200 0.062 0.000 2.248 105 E HA 0.379 4.729 4.350 -0.000 0.000 0.272 105 E C -1.155 175.500 176.600 0.091 0.000 1.008 105 E CA -0.673 55.766 56.400 0.064 0.000 0.856 105 E CB 1.304 31.025 29.700 0.035 0.000 1.120 105 E HN 0.266 nan 8.360 nan 0.000 0.397 106 V N 3.627 123.584 119.914 0.072 0.000 2.394 106 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 106 V C -0.764 175.348 176.094 0.030 0.000 1.031 106 V CA -0.826 61.507 62.300 0.055 0.000 0.881 106 V CB 1.247 33.097 31.823 0.045 0.000 0.982 106 V HN 0.657 nan 8.190 nan 0.000 0.451 107 Q N 4.741 124.554 119.800 0.022 0.000 2.402 107 Q HA 0.359 4.699 4.340 -0.000 0.000 0.238 107 Q C 0.304 176.307 176.000 0.005 0.000 1.126 107 Q CA 0.236 56.047 55.803 0.012 0.000 0.904 107 Q CB -0.229 28.515 28.738 0.010 0.000 1.357 107 Q HN 0.696 nan 8.270 nan 0.000 0.491 108 N N 2.653 121.356 118.700 0.004 0.000 2.596 108 N HA -0.090 4.650 4.740 -0.000 0.000 0.274 108 N C -2.279 173.231 175.510 -0.001 0.000 1.258 108 N CA 0.051 53.101 53.050 0.000 0.000 0.636 108 N CB 0.220 38.706 38.487 -0.002 0.000 0.928 108 N HN 0.372 nan 8.380 nan 0.000 0.540 109 P HA 0.014 nan 4.420 nan 0.000 0.244 109 P C 0.202 177.498 177.300 -0.007 0.000 1.211 109 P CA 0.656 63.755 63.100 -0.002 0.000 0.760 109 P CB 0.042 31.740 31.700 -0.003 0.000 0.961 110 N N -0.556 118.141 118.700 -0.006 0.000 2.251 110 N HA 0.201 4.941 4.740 -0.000 0.000 0.217 110 N C 1.072 176.582 175.510 -0.000 0.000 1.124 110 N CA 0.136 53.183 53.050 -0.005 0.000 0.843 110 N CB 0.034 38.519 38.487 -0.004 0.000 1.024 110 N HN 0.150 nan 8.380 nan 0.000 0.501 111 L N -1.896 119.326 121.223 -0.002 0.000 2.993 111 L HA 0.288 4.628 4.340 -0.000 0.000 0.264 111 L C 0.390 177.260 176.870 -0.001 0.000 1.154 111 L CA 0.088 54.928 54.840 0.000 0.000 0.972 111 L CB 0.521 42.576 42.059 -0.007 0.000 1.373 111 L HN -0.032 nan 8.230 nan 0.000 0.564 112 S N 0.730 116.426 115.700 -0.006 0.000 2.411 112 S HA 0.414 4.884 4.470 -0.000 0.000 0.304 112 S C 1.226 175.815 174.600 -0.019 0.000 1.098 112 S CA 0.219 58.412 58.200 -0.011 0.000 1.068 112 S CB 1.343 64.538 63.200 -0.008 0.000 1.032 112 S HN 0.290 nan 8.310 nan 0.000 0.511 113 A N 7.958 130.764 122.820 -0.023 0.000 1.883 113 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 113 A C -0.502 177.026 177.584 -0.095 0.000 1.186 113 A CA 1.437 53.440 52.037 -0.058 0.000 0.624 113 A CB -1.815 17.142 19.000 -0.072 0.000 0.822 113 A HN 0.669 nan 8.150 nan 0.000 0.444 114 P HA -0.166 nan 4.420 nan 0.000 0.218 114 P C 1.304 178.571 177.300 -0.055 0.000 1.146 114 P CA 1.030 64.088 63.100 -0.071 0.000 0.820 114 P CB -0.083 31.605 31.700 -0.019 0.000 0.778 115 L N -1.699 119.502 121.223 -0.035 0.000 2.071 115 L HA -0.077 4.263 4.340 -0.000 0.000 0.201 115 L C 2.291 179.137 176.870 -0.041 0.000 1.076 115 L CA 0.885 55.713 54.840 -0.020 0.000 0.755 115 L CB -1.214 40.840 42.059 -0.009 0.000 0.915 115 L HN -0.221 nan 8.230 nan 0.000 0.445 116 V N 0.623 120.509 119.914 -0.046 0.000 2.527 116 V HA -0.353 3.767 4.120 -0.000 0.000 0.255 116 V C 2.645 178.694 176.094 -0.075 0.000 1.081 116 V CA 1.860 64.130 62.300 -0.050 0.000 1.092 116 V CB -1.249 30.554 31.823 -0.034 0.000 0.673 116 V HN 0.498 nan 8.190 nan 0.000 0.470 117 A N -0.821 121.935 122.820 -0.106 0.000 1.855 117 A HA -0.206 4.114 4.320 -0.000 0.000 0.213 117 A C 2.199 179.697 177.584 -0.142 0.000 1.195 117 A CA 1.510 53.454 52.037 -0.156 0.000 0.610 117 A CB -0.485 18.379 19.000 -0.227 0.000 0.837 117 A HN 0.534 nan 8.150 nan 0.000 0.444 118 Q N -0.655 119.087 119.800 -0.098 0.000 2.096 118 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 118 Q C 2.314 178.294 176.000 -0.034 0.000 0.993 118 Q CA 2.061 57.842 55.803 -0.036 0.000 0.862 118 Q CB -0.276 28.509 28.738 0.078 0.000 0.915 118 Q HN 0.660 nan 8.270 nan 0.000 0.416 119 R N 0.202 120.672 120.500 -0.051 0.000 2.171 119 R HA -0.235 4.105 4.340 -0.000 0.000 0.232 119 R C 2.155 178.383 176.300 -0.119 0.000 1.116 119 R CA 2.328 58.379 56.100 -0.082 0.000 0.901 119 R CB -0.652 29.599 30.300 -0.081 0.000 0.850 119 R HN 0.147 nan 8.270 nan 0.000 0.431 120 V N 1.097 120.940 119.914 -0.119 0.000 2.370 120 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 120 V C 2.500 178.523 176.094 -0.119 0.000 1.068 120 V CA 2.089 64.312 62.300 -0.128 0.000 1.061 120 V CB -1.059 30.713 31.823 -0.085 0.000 0.656 120 V HN 0.669 nan 8.190 nan 0.000 0.455 121 A N -0.732 122.021 122.820 -0.112 0.000 1.930 121 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 121 A C 2.205 179.749 177.584 -0.067 0.000 1.175 121 A CA 1.742 53.719 52.037 -0.101 0.000 0.627 121 A CB -0.384 18.532 19.000 -0.140 0.000 0.815 121 A HN 0.628 nan 8.150 nan 0.000 0.443 122 E N -0.227 119.937 120.200 -0.060 0.000 2.007 122 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 122 E C 2.294 178.851 176.600 -0.072 0.000 0.999 122 E CA 1.386 57.763 56.400 -0.038 0.000 0.811 122 E CB -0.303 29.372 29.700 -0.041 0.000 0.762 122 E HN 0.690 nan 8.360 nan 0.000 0.450 123 Q N 0.344 120.029 119.800 -0.191 0.000 2.142 123 Q HA -0.254 4.086 4.340 -0.000 0.000 0.213 123 Q C 2.346 178.332 176.000 -0.024 0.000 1.004 123 Q CA 1.676 57.276 55.803 -0.338 0.000 0.883 123 Q CB -0.476 27.772 28.738 -0.818 0.000 0.939 123 Q HN 0.409 nan 8.270 nan 0.000 0.413 124 I N 0.676 121.241 120.570 -0.009 0.000 2.226 124 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 124 I C 1.977 178.141 176.117 0.078 0.000 1.100 124 I CA 1.260 62.605 61.300 0.076 0.000 1.374 124 I CB -0.341 37.685 38.000 0.044 0.000 1.057 124 I HN 0.234 nan 8.210 nan 0.000 0.413 125 E N 0.640 120.859 120.200 0.031 0.000 2.401 125 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 125 E C 0.729 177.361 176.600 0.053 0.000 1.023 125 E CA 0.524 56.936 56.400 0.020 0.000 0.859 125 E CB 0.059 29.761 29.700 0.003 0.000 0.780 125 E HN 0.416 nan 8.360 nan 0.000 0.523 126 R N 0.679 121.236 120.500 0.095 0.000 3.220 126 R HA 0.247 4.587 4.340 -0.000 0.000 0.324 126 R C -0.584 175.823 176.300 0.178 0.000 1.283 126 R CA -0.380 55.797 56.100 0.128 0.000 1.387 126 R CB 0.323 30.712 30.300 0.148 0.000 1.413 126 R HN -0.058 nan 8.270 nan 0.000 0.610 127 R N 0.325 120.912 120.500 0.145 0.000 2.841 127 R HA -0.244 4.096 4.340 -0.000 0.000 0.224 127 R C -0.216 176.171 176.300 0.145 0.000 0.809 127 R CA 0.609 56.791 56.100 0.136 0.000 0.547 127 R CB -1.480 28.874 30.300 0.090 0.000 1.099 127 R HN 0.308 nan 8.270 nan 0.000 0.503 128 F N -0.136 119.833 119.950 0.032 0.000 2.284 128 F HA 0.464 4.991 4.527 -0.000 0.000 0.297 128 F C 0.921 176.735 175.800 0.022 0.000 1.215 128 F CA -0.135 57.878 58.000 0.022 0.000 1.120 128 F CB 0.632 39.643 39.000 0.018 0.000 1.426 128 F HN 0.154 nan 8.300 nan 0.000 0.514 129 A N 1.985 124.899 122.820 0.157 0.000 2.478 129 A HA 0.465 4.785 4.320 -0.000 0.000 0.327 129 A C 0.671 178.396 177.584 0.235 0.000 1.431 129 A CA -0.526 51.581 52.037 0.118 0.000 1.014 129 A CB -0.490 18.497 19.000 -0.022 0.000 1.143 129 A HN 0.663 nan 8.150 nan 0.000 0.532 130 V N 3.028 123.043 119.914 0.169 0.000 2.227 130 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 130 V C 2.747 178.899 176.094 0.098 0.000 1.046 130 V CA 2.587 64.964 62.300 0.129 0.000 1.015 130 V CB -0.900 30.978 31.823 0.092 0.000 0.648 130 V HN 1.015 nan 8.190 nan 0.000 0.460 131 R N 0.080 120.616 120.500 0.061 0.000 2.178 131 R HA -0.233 4.107 4.340 -0.000 0.000 0.257 131 R C 2.368 178.695 176.300 0.045 0.000 1.163 131 R CA 2.251 58.369 56.100 0.031 0.000 0.981 131 R CB -0.673 29.629 30.300 0.003 0.000 0.878 131 R HN 0.531 nan 8.270 nan 0.000 0.454 132 R N -0.673 119.873 120.500 0.076 0.000 2.064 132 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 132 R C 2.070 178.441 176.300 0.118 0.000 1.144 132 R CA 1.541 57.698 56.100 0.094 0.000 0.932 132 R CB -0.622 29.749 30.300 0.119 0.000 0.833 132 R HN 0.308 nan 8.270 nan 0.000 0.429 133 A N 1.646 124.573 122.820 0.178 0.000 1.894 133 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 133 A C 2.229 179.836 177.584 0.038 0.000 1.237 133 A CA 2.331 54.422 52.037 0.090 0.000 0.660 133 A CB -1.028 17.993 19.000 0.036 0.000 0.835 133 A HN 0.453 nan 8.150 nan 0.000 0.461 134 I N -1.054 119.544 120.570 0.047 0.000 2.163 134 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 134 I C 2.575 178.719 176.117 0.046 0.000 1.085 134 I CA 2.081 63.408 61.300 0.046 0.000 1.347 134 I CB -0.356 37.678 38.000 0.058 0.000 1.044 134 I HN 0.347 nan 8.210 nan 0.000 0.408 135 K N 0.407 120.831 120.400 0.040 0.000 2.209 135 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 135 K C 2.165 178.787 176.600 0.037 0.000 1.048 135 K CA 1.166 57.472 56.287 0.031 0.000 0.940 135 K CB 0.098 32.609 32.500 0.019 0.000 0.729 135 K HN 0.410 nan 8.250 nan 0.000 0.451 136 Q N -0.483 119.342 119.800 0.042 0.000 2.008 136 Q HA -0.051 4.289 4.340 -0.000 0.000 0.196 136 Q C 2.213 178.228 176.000 0.025 0.000 0.973 136 Q CA 1.055 56.880 55.803 0.037 0.000 0.826 136 Q CB -0.207 28.560 28.738 0.048 0.000 0.894 136 Q HN 0.302 nan 8.270 nan 0.000 0.439 137 A N 1.028 123.857 122.820 0.014 0.000 1.894 137 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 137 A C 2.404 180.005 177.584 0.028 0.000 1.237 137 A CA 2.226 54.267 52.037 0.008 0.000 0.660 137 A CB -1.319 17.682 19.000 0.001 0.000 0.835 137 A HN 0.240 nan 8.150 nan 0.000 0.461 138 V N -0.440 119.502 119.914 0.047 0.000 2.380 138 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 138 V C 2.727 178.851 176.094 0.050 0.000 1.063 138 V CA 2.592 64.929 62.300 0.063 0.000 1.055 138 V CB -0.834 31.036 31.823 0.078 0.000 0.657 138 V HN 0.707 nan 8.190 nan 0.000 0.455 139 Q N 0.294 120.117 119.800 0.039 0.000 1.967 139 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 139 Q C 2.368 178.383 176.000 0.026 0.000 0.985 139 Q CA 1.958 57.780 55.803 0.032 0.000 0.839 139 Q CB -0.393 28.361 28.738 0.028 0.000 0.906 139 Q HN 0.515 nan 8.270 nan 0.000 0.423 140 R N -0.884 119.628 120.500 0.020 0.000 2.133 140 R HA -0.196 4.144 4.340 -0.000 0.000 0.245 140 R C 2.212 178.521 176.300 0.015 0.000 1.137 140 R CA 1.919 58.027 56.100 0.013 0.000 0.947 140 R CB -0.919 29.384 30.300 0.004 0.000 0.865 140 R HN 0.206 nan 8.270 nan 0.000 0.437 141 V N 0.684 120.611 119.914 0.022 0.000 2.515 141 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 141 V C 2.272 178.384 176.094 0.030 0.000 1.058 141 V CA 1.404 63.720 62.300 0.026 0.000 1.064 141 V CB -0.333 31.514 31.823 0.040 0.000 0.675 141 V HN 0.309 nan 8.190 nan 0.000 0.461 142 M N -0.619 119.002 119.600 0.036 0.000 2.419 142 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 142 M C 2.088 178.402 176.300 0.022 0.000 1.082 142 M CA 1.189 56.510 55.300 0.036 0.000 1.119 142 M CB -0.865 31.761 32.600 0.044 0.000 1.398 142 M HN 0.389 nan 8.290 nan 0.000 0.453 143 E N 0.519 120.730 120.200 0.019 0.000 2.046 143 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 143 E C 1.140 177.744 176.600 0.007 0.000 0.982 143 E CA 0.944 57.352 56.400 0.012 0.000 0.800 143 E CB 0.055 29.762 29.700 0.012 0.000 0.756 143 E HN 0.221 nan 8.360 nan 0.000 0.449 144 S N -0.137 115.566 115.700 0.006 0.000 3.054 144 S HA 0.172 4.642 4.470 -0.000 0.000 0.243 144 S C 0.961 175.558 174.600 -0.005 0.000 1.013 144 S CA 0.624 58.824 58.200 0.000 0.000 1.119 144 S CB -0.642 62.558 63.200 0.000 0.000 0.838 144 S HN 0.565 nan 8.310 nan 0.000 0.505 145 G N 0.806 109.602 108.800 -0.006 0.000 2.148 145 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 145 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 145 G C 0.263 175.146 174.900 -0.029 0.000 0.981 145 G CA -0.010 45.081 45.100 -0.016 0.000 0.670 145 G HN 0.908 nan 8.290 nan 0.000 0.528 146 A N -0.563 122.245 122.820 -0.019 0.000 2.429 146 A HA 0.646 4.966 4.320 -0.000 0.000 0.242 146 A C 1.280 178.835 177.584 -0.049 0.000 1.088 146 A CA 1.150 53.167 52.037 -0.034 0.000 0.784 146 A CB 0.313 19.320 19.000 0.011 0.000 1.038 146 A HN 0.346 nan 8.150 nan 0.000 0.501 147 K N -0.425 119.904 120.400 -0.118 0.000 2.361 147 K HA 0.272 4.592 4.320 -0.000 0.000 0.194 147 K C 0.575 177.255 176.600 0.134 0.000 1.032 147 K CA 0.741 56.962 56.287 -0.111 0.000 1.048 147 K CB 0.434 32.645 32.500 -0.482 0.000 0.842 147 K HN 0.922 nan 8.250 nan 0.000 0.526 148 G N -0.157 108.757 108.800 0.189 0.000 2.489 148 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 148 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 148 G C -1.974 173.063 174.900 0.228 0.000 1.487 148 G CA -0.311 44.955 45.100 0.276 0.000 0.795 148 G HN 0.087 nan 8.290 nan 0.000 0.513 149 A N 0.241 123.175 122.820 0.189 0.000 2.590 149 A HA 0.863 5.183 4.320 -0.000 0.000 0.296 149 A C -1.146 176.543 177.584 0.174 0.000 1.050 149 A CA -0.392 51.755 52.037 0.182 0.000 0.697 149 A CB 2.029 21.112 19.000 0.138 0.000 1.277 149 A HN 1.222 nan 8.150 nan 0.000 0.411 150 K N 1.372 121.901 120.400 0.215 0.000 2.525 150 K HA 0.709 5.029 4.320 -0.000 0.000 0.254 150 K C -1.990 174.780 176.600 0.282 0.000 0.934 150 K CA -0.485 55.933 56.287 0.218 0.000 0.802 150 K CB 2.311 34.869 32.500 0.097 0.000 1.295 150 K HN 0.675 nan 8.250 nan 0.000 0.433 151 V N 4.781 124.845 119.914 0.251 0.000 2.735 151 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 151 V C -0.618 175.631 176.094 0.258 0.000 1.061 151 V CA -0.815 61.614 62.300 0.215 0.000 0.913 151 V CB 1.887 33.787 31.823 0.127 0.000 1.005 151 V HN 0.700 nan 8.190 nan 0.000 0.428 152 I N 3.729 124.435 120.570 0.227 0.000 2.529 152 I HA 0.445 4.615 4.170 -0.000 0.000 0.284 152 I C -0.659 175.563 176.117 0.175 0.000 1.088 152 I CA -0.542 60.908 61.300 0.250 0.000 1.062 152 I CB 2.020 40.177 38.000 0.261 0.000 1.218 152 I HN 0.281 nan 8.210 nan 0.000 0.442 153 V N 4.412 124.421 119.914 0.158 0.000 2.973 153 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 153 V C -0.003 176.176 176.094 0.142 0.000 1.066 153 V CA -0.342 62.027 62.300 0.114 0.000 1.021 153 V CB 2.050 33.925 31.823 0.086 0.000 1.076 153 V HN 0.903 nan 8.190 nan 0.000 0.462 154 S N 0.525 116.301 115.700 0.128 0.000 2.586 154 S HA 0.799 5.269 4.470 -0.000 0.000 0.296 154 S C -0.497 174.176 174.600 0.121 0.000 1.120 154 S CA -0.074 58.204 58.200 0.130 0.000 0.927 154 S CB 1.169 64.454 63.200 0.143 0.000 1.114 154 S HN 1.918 nan 8.310 nan 0.000 0.453 155 G N 2.014 110.880 108.800 0.110 0.000 2.334 155 G HA2 0.182 4.142 3.960 -0.000 0.000 0.249 155 G HA3 0.182 4.142 3.960 -0.000 0.000 0.249 155 G C -1.474 173.493 174.900 0.111 0.000 1.327 155 G CA -1.172 43.997 45.100 0.115 0.000 0.979 155 G HN 0.692 nan 8.290 nan 0.000 0.471 156 R N 0.767 121.356 120.500 0.148 0.000 4.045 156 R HA 0.142 4.482 4.340 -0.000 0.000 0.174 156 R C 0.722 177.066 176.300 0.073 0.000 1.805 156 R CA 0.037 56.194 56.100 0.095 0.000 1.368 156 R CB -1.011 29.365 30.300 0.127 0.000 1.362 156 R HN 0.393 nan 8.270 nan 0.000 0.777 157 I N 0.728 121.334 120.570 0.060 0.000 2.880 157 I HA -0.160 4.010 4.170 -0.000 0.000 0.296 157 I C 1.455 177.574 176.117 0.004 0.000 1.220 157 I CA 1.086 62.421 61.300 0.058 0.000 1.435 157 I CB 0.409 38.439 38.000 0.049 0.000 1.339 157 I HN 0.725 nan 8.210 nan 0.000 0.583 158 G N 4.632 113.452 108.800 0.035 0.000 2.233 158 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.270 158 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.270 158 G C 1.029 175.859 174.900 -0.116 0.000 1.011 158 G CA 0.698 45.797 45.100 -0.003 0.000 0.762 158 G HN 1.628 nan 8.290 nan 0.000 0.511 159 G N -1.584 107.060 108.800 -0.261 0.000 2.166 159 G HA2 0.083 4.043 3.960 -0.000 0.000 0.260 159 G HA3 0.083 4.043 3.960 -0.000 0.000 0.260 159 G C 1.211 175.729 174.900 -0.637 0.000 0.986 159 G CA 1.238 45.745 45.100 -0.988 0.000 0.683 159 G HN 2.314 nan 8.290 nan 0.000 0.527 160 A N -0.615 122.021 122.820 -0.306 0.000 2.325 160 A HA 0.482 4.802 4.320 -0.000 0.000 0.283 160 A C 1.330 178.812 177.584 -0.170 0.000 1.211 160 A CA 1.587 53.517 52.037 -0.178 0.000 0.850 160 A CB 0.112 19.058 19.000 -0.091 0.000 1.122 160 A HN 0.640 nan 8.150 nan 0.000 0.515 161 E N -2.420 117.725 120.200 -0.091 0.000 2.399 161 E HA 0.067 4.417 4.350 -0.000 0.000 0.205 161 E C 0.165 176.750 176.600 -0.025 0.000 0.906 161 E CA 0.074 56.440 56.400 -0.057 0.000 0.998 161 E CB 0.312 29.987 29.700 -0.041 0.000 1.002 161 E HN 0.570 nan 8.360 nan 0.000 0.501 162 Q N 1.074 120.862 119.800 -0.021 0.000 2.431 162 Q HA 0.407 4.747 4.340 -0.000 0.000 0.249 162 Q C -1.143 174.862 176.000 0.009 0.000 1.025 162 Q CA -0.332 55.471 55.803 -0.001 0.000 0.835 162 Q CB 1.239 29.976 28.738 -0.001 0.000 1.207 162 Q HN 0.215 nan 8.270 nan 0.000 0.490 163 A N 4.951 127.785 122.820 0.025 0.000 2.584 163 A HA 0.241 4.561 4.320 -0.000 0.000 0.239 163 A C -0.305 177.306 177.584 0.045 0.000 1.043 163 A CA 0.443 52.505 52.037 0.043 0.000 0.756 163 A CB 0.119 19.151 19.000 0.054 0.000 0.963 163 A HN 0.849 nan 8.150 nan 0.000 0.511 164 R N 0.861 121.394 120.500 0.054 0.000 2.905 164 R HA 0.771 5.111 4.340 -0.000 0.000 0.260 164 R C -1.272 175.079 176.300 0.087 0.000 1.086 164 R CA -0.834 55.302 56.100 0.060 0.000 0.978 164 R CB 1.894 32.219 30.300 0.042 0.000 1.215 164 R HN 0.535 nan 8.270 nan 0.000 0.480 165 T N 1.509 116.128 114.554 0.108 0.000 3.008 165 T HA 0.235 4.585 4.350 -0.000 0.000 0.328 165 T C -0.987 173.832 174.700 0.199 0.000 1.020 165 T CA -0.718 61.478 62.100 0.160 0.000 1.043 165 T CB 1.046 70.023 68.868 0.183 0.000 1.010 165 T HN 0.390 nan 8.240 nan 0.000 0.466 166 E N 3.175 123.468 120.200 0.156 0.000 2.214 166 E HA 0.608 4.958 4.350 -0.000 0.000 0.274 166 E C -0.634 176.085 176.600 0.199 0.000 0.977 166 E CA -1.019 55.427 56.400 0.076 0.000 0.827 166 E CB 2.044 31.744 29.700 0.000 0.000 1.130 166 E HN 0.639 nan 8.360 nan 0.000 0.394 167 W N -0.334 120.988 121.300 0.036 0.000 3.248 167 W HA 0.717 5.377 4.660 -0.000 0.000 0.311 167 W C -1.932 174.605 176.519 0.030 0.000 1.258 167 W CA -1.043 56.325 57.345 0.040 0.000 1.191 167 W CB 0.720 30.204 29.460 0.041 0.000 1.389 167 W HN 0.572 nan 8.180 nan 0.000 0.561 168 A N 1.340 124.331 122.820 0.285 0.000 2.498 168 A HA 1.009 5.329 4.320 -0.000 0.000 0.298 168 A C -1.412 176.362 177.584 0.318 0.000 1.075 168 A CA -0.364 51.759 52.037 0.144 0.000 0.714 168 A CB 1.601 20.627 19.000 0.043 0.000 1.299 168 A HN 1.721 nan 8.150 nan 0.000 0.407 169 A N 0.755 123.735 122.820 0.266 0.000 2.574 169 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 169 A C -1.059 176.617 177.584 0.153 0.000 1.062 169 A CA -0.375 51.801 52.037 0.232 0.000 0.686 169 A CB 1.506 20.671 19.000 0.274 0.000 1.285 169 A HN 0.835 nan 8.150 nan 0.000 0.403 170 Q N -0.047 119.828 119.800 0.126 0.000 2.495 170 Q HA 0.597 4.937 4.340 -0.000 0.000 0.287 170 Q C 0.541 176.606 176.000 0.108 0.000 1.078 170 Q CA -0.004 55.859 55.803 0.100 0.000 0.793 170 Q CB 2.422 31.209 28.738 0.082 0.000 1.459 170 Q HN 2.316 nan 8.270 nan 0.000 0.422 171 G N 1.532 110.390 108.800 0.097 0.000 2.566 171 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 171 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 171 G C -0.545 174.428 174.900 0.121 0.000 1.225 171 G CA -0.082 45.089 45.100 0.117 0.000 0.966 171 G HN 0.550 nan 8.290 nan 0.000 0.560 172 R N -1.274 119.336 120.500 0.183 0.000 2.832 172 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 172 R C -0.803 175.516 176.300 0.032 0.000 0.996 172 R CA -0.505 55.644 56.100 0.082 0.000 0.977 172 R CB 2.235 32.564 30.300 0.048 0.000 1.168 172 R HN 0.619 nan 8.270 nan 0.000 0.482 173 V N 2.157 121.980 119.914 -0.151 0.000 3.535 173 V HA 0.093 4.213 4.120 -0.000 0.000 0.439 173 V C -2.246 173.701 176.094 -0.245 0.000 1.462 173 V CA -0.859 61.338 62.300 -0.170 0.000 1.966 173 V CB 1.212 32.989 31.823 -0.076 0.000 1.026 173 V HN 0.745 nan 8.190 nan 0.000 0.579 174 P HA 0.016 nan 4.420 nan 0.000 0.240 174 P C 1.216 178.449 177.300 -0.111 0.000 1.594 174 P CA 0.116 63.072 63.100 -0.241 0.000 1.184 174 P CB 0.583 32.098 31.700 -0.307 0.000 1.915 175 L N 1.341 122.535 121.223 -0.049 0.000 2.263 175 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 175 L C 1.524 178.450 176.870 0.094 0.000 1.111 175 L CA 2.012 56.869 54.840 0.030 0.000 0.773 175 L CB -1.079 40.966 42.059 -0.023 0.000 0.906 175 L HN 0.344 nan 8.230 nan 0.000 0.439 176 H N -1.494 117.547 119.070 -0.048 0.000 2.544 176 H HA 0.079 4.635 4.556 -0.000 0.000 0.269 176 H C 0.429 175.808 175.328 0.084 0.000 0.970 176 H CA 0.029 56.076 56.048 -0.001 0.000 1.219 176 H CB 0.071 29.805 29.762 -0.046 0.000 1.421 176 H HN 0.104 nan 8.280 nan 0.000 0.555 177 T N 2.226 116.863 114.554 0.138 0.000 2.794 177 T HA 0.029 4.378 4.350 -0.000 0.000 0.296 177 T C 1.274 176.029 174.700 0.092 0.000 0.949 177 T CA -0.333 61.816 62.100 0.082 0.000 1.101 177 T CB 1.047 69.910 68.868 -0.007 0.000 0.905 177 T HN 0.086 nan 8.240 nan 0.000 0.516 178 L N 3.530 124.785 121.223 0.054 0.000 2.068 178 L HA 0.038 4.378 4.340 -0.000 0.000 0.204 178 L C 2.655 179.506 176.870 -0.032 0.000 1.076 178 L CA 1.675 56.483 54.840 -0.055 0.000 0.753 178 L CB -0.917 41.057 42.059 -0.141 0.000 0.910 178 L HN 0.714 nan 8.230 nan 0.000 0.439 179 R N 0.795 121.298 120.500 0.004 0.000 2.341 179 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 179 R C 0.657 177.011 176.300 0.089 0.000 1.082 179 R CA 0.763 56.882 56.100 0.031 0.000 1.017 179 R CB -0.326 29.997 30.300 0.038 0.000 0.860 179 R HN 0.209 nan 8.270 nan 0.000 0.473 180 A N 2.060 124.945 122.820 0.109 0.000 2.310 180 A HA 0.168 4.488 4.320 -0.000 0.000 0.300 180 A C -0.844 176.883 177.584 0.239 0.000 1.269 180 A CA -0.673 51.507 52.037 0.237 0.000 0.909 180 A CB 0.258 19.287 19.000 0.047 0.000 1.144 180 A HN 0.442 nan 8.150 nan 0.000 0.540 181 N N 2.345 121.207 118.700 0.270 0.000 2.470 181 N HA 0.420 5.160 4.740 -0.000 0.000 0.268 181 N C -0.905 174.772 175.510 0.279 0.000 1.136 181 N CA 0.147 53.306 53.050 0.182 0.000 0.961 181 N CB 0.114 38.658 38.487 0.096 0.000 1.067 181 N HN 0.501 nan 8.380 nan 0.000 0.468 182 I N 1.801 122.505 120.570 0.224 0.000 2.529 182 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 182 I C -0.591 175.644 176.117 0.196 0.000 1.088 182 I CA -0.963 60.497 61.300 0.266 0.000 1.062 182 I CB 1.541 39.726 38.000 0.309 0.000 1.218 182 I HN 0.401 nan 8.210 nan 0.000 0.442 183 D N 4.651 125.142 120.400 0.151 0.000 2.414 183 D HA 0.063 4.703 4.640 -0.000 0.000 0.242 183 D C -1.289 175.081 176.300 0.117 0.000 1.129 183 D CA 0.813 54.877 54.000 0.106 0.000 0.885 183 D CB 0.779 41.611 40.800 0.054 0.000 1.198 183 D HN 0.345 nan 8.370 nan 0.000 0.437 184 Y N 1.237 121.507 120.300 -0.049 0.000 2.462 184 Y HA 0.593 5.143 4.550 -0.000 0.000 0.346 184 Y C -0.382 175.450 175.900 -0.114 0.000 0.976 184 Y CA -0.629 57.360 58.100 -0.185 0.000 1.044 184 Y CB 2.064 40.391 38.460 -0.221 0.000 1.230 184 Y HN 0.362 nan 8.280 nan 0.000 0.455 185 G N 5.092 113.322 108.800 -0.950 0.000 2.753 185 G HA2 0.441 4.401 3.960 -0.000 0.000 0.295 185 G HA3 0.441 4.401 3.960 -0.000 0.000 0.295 185 G C -2.524 172.008 174.900 -0.613 0.000 1.437 185 G CA -0.617 44.134 45.100 -0.582 0.000 1.094 185 G HN 0.572 nan 8.290 nan 0.000 0.540 186 F N 2.087 121.753 119.950 -0.474 0.000 2.483 186 F HA 0.859 5.386 4.527 -0.000 0.000 0.329 186 F C -0.015 175.693 175.800 -0.154 0.000 1.064 186 F CA -0.725 57.098 58.000 -0.294 0.000 0.986 186 F CB 2.319 41.230 39.000 -0.148 0.000 1.218 186 F HN 0.791 nan 8.300 nan 0.000 0.484 187 A N 5.142 127.152 122.820 -1.350 0.000 2.513 187 A HA 0.557 4.877 4.320 -0.000 0.000 0.296 187 A C -2.458 174.476 177.584 -1.084 0.000 1.052 187 A CA -0.615 50.907 52.037 -0.859 0.000 0.714 187 A CB 1.289 20.023 19.000 -0.443 0.000 1.279 187 A HN 0.709 nan 8.150 nan 0.000 0.397 188 L N 2.880 123.761 121.223 -0.570 0.000 2.265 188 L HA 0.734 5.074 4.340 -0.000 0.000 0.289 188 L C 0.302 177.076 176.870 -0.160 0.000 1.033 188 L CA -0.080 54.602 54.840 -0.263 0.000 0.814 188 L CB 0.769 42.853 42.059 0.041 0.000 1.203 188 L HN 0.944 nan 8.230 nan 0.000 0.423 189 A N 7.063 129.809 122.820 -0.123 0.000 2.260 189 A HA 0.573 4.893 4.320 -0.000 0.000 0.312 189 A C 0.048 177.588 177.584 -0.072 0.000 1.321 189 A CA -0.588 51.397 52.037 -0.086 0.000 0.928 189 A CB 0.192 19.152 19.000 -0.067 0.000 1.158 189 A HN 0.771 nan 8.150 nan 0.000 0.542 190 R N 1.884 122.337 120.500 -0.079 0.000 2.254 190 R HA 0.511 4.851 4.340 -0.000 0.000 0.318 190 R C 0.351 176.563 176.300 -0.147 0.000 1.031 190 R CA -0.002 56.040 56.100 -0.096 0.000 0.905 190 R CB 1.270 31.528 30.300 -0.069 0.000 1.050 190 R HN 0.820 nan 8.270 nan 0.000 0.456 191 T N -2.059 112.337 114.554 -0.263 0.000 2.773 191 T HA 0.189 4.539 4.350 -0.000 0.000 0.278 191 T C 1.216 175.677 174.700 -0.399 0.000 1.011 191 T CA -0.727 61.132 62.100 -0.402 0.000 1.014 191 T CB 1.513 69.897 68.868 -0.806 0.000 1.293 191 T HN 0.451 nan 8.240 nan 0.000 0.554 192 T N 0.195 114.535 114.554 -0.356 0.000 2.881 192 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 192 T C 1.291 175.936 174.700 -0.091 0.000 1.068 192 T CA 1.797 63.814 62.100 -0.138 0.000 1.131 192 T CB -0.703 68.177 68.868 0.019 0.000 0.871 192 T HN 0.830 nan 8.240 nan 0.000 0.479 193 Y N 0.449 120.761 120.300 0.020 0.000 2.481 193 Y HA 0.644 5.193 4.550 -0.000 0.000 0.247 193 Y C 0.823 176.735 175.900 0.021 0.000 1.151 193 Y CA -0.784 57.328 58.100 0.019 0.000 1.238 193 Y CB 0.060 38.531 38.460 0.019 0.000 1.179 193 Y HN 0.297 nan 8.280 nan 0.000 0.524 194 G N -0.170 108.466 108.800 -0.273 0.000 2.359 194 G HA2 0.166 4.126 3.960 -0.000 0.000 0.303 194 G HA3 0.166 4.126 3.960 -0.000 0.000 0.303 194 G C -1.700 173.124 174.900 -0.127 0.000 1.293 194 G CA -0.676 44.370 45.100 -0.091 0.000 0.964 194 G HN 0.131 nan 8.290 nan 0.000 0.531 195 V N 1.233 121.139 119.914 -0.014 0.000 2.775 195 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 195 V C 0.651 176.782 176.094 0.061 0.000 1.062 195 V CA -0.311 61.995 62.300 0.011 0.000 1.063 195 V CB 1.195 33.043 31.823 0.042 0.000 0.994 195 V HN 0.667 nan 8.190 nan 0.000 0.483 196 L N 2.328 123.583 121.223 0.052 0.000 2.230 196 L HA 0.895 5.235 4.340 -0.000 0.000 0.255 196 L C 0.228 177.145 176.870 0.079 0.000 1.039 196 L CA -0.334 54.554 54.840 0.080 0.000 0.846 196 L CB 2.111 44.210 42.059 0.065 0.000 1.419 196 L HN 0.788 nan 8.230 nan 0.000 0.435 197 G N 0.012 108.864 108.800 0.087 0.000 2.741 197 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 197 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 197 G C -1.721 173.191 174.900 0.021 0.000 1.457 197 G CA -0.197 44.972 45.100 0.114 0.000 1.098 197 G HN 0.190 nan 8.290 nan 0.000 0.536 198 V N 1.973 121.719 119.914 -0.280 0.000 2.448 198 V HA 0.541 4.660 4.120 -0.000 0.000 0.295 198 V C -0.082 175.902 176.094 -0.183 0.000 1.025 198 V CA -0.917 61.265 62.300 -0.196 0.000 0.859 198 V CB 1.491 33.170 31.823 -0.240 0.000 0.988 198 V HN 0.689 nan 8.190 nan 0.000 0.431 199 K N 2.821 123.230 120.400 0.014 0.000 2.203 199 K HA 0.901 5.221 4.320 -0.000 0.000 0.251 199 K C -0.590 175.941 176.600 -0.115 0.000 0.944 199 K CA -0.607 55.657 56.287 -0.039 0.000 0.829 199 K CB 2.471 35.095 32.500 0.208 0.000 1.125 199 K HN 0.823 nan 8.250 nan 0.000 0.430 200 A N 2.524 125.111 122.820 -0.388 0.000 2.381 200 A HA 0.587 4.907 4.320 -0.000 0.000 0.299 200 A C -1.806 175.616 177.584 -0.270 0.000 1.049 200 A CA -0.619 51.297 52.037 -0.202 0.000 0.715 200 A CB 0.523 19.409 19.000 -0.190 0.000 1.222 200 A HN 0.625 nan 8.150 nan 0.000 0.428 201 Y N 1.342 121.669 120.300 0.044 0.000 2.376 201 Y HA 0.691 5.241 4.550 -0.000 0.000 0.340 201 Y C -0.064 175.900 175.900 0.107 0.000 0.965 201 Y CA -0.759 57.410 58.100 0.115 0.000 1.078 201 Y CB 2.073 40.614 38.460 0.134 0.000 1.193 201 Y HN 0.519 nan 8.280 nan 0.000 0.452 202 I N 4.489 125.214 120.570 0.258 0.000 2.531 202 I HA 0.161 4.331 4.170 -0.000 0.000 0.283 202 I C -1.368 174.905 176.117 0.259 0.000 1.083 202 I CA -0.671 60.752 61.300 0.205 0.000 1.071 202 I CB 1.372 39.437 38.000 0.108 0.000 1.210 202 I HN 0.397 nan 8.210 nan 0.000 0.450 203 F N 9.009 129.021 119.950 0.104 0.000 2.421 203 F HA 0.520 5.047 4.527 -0.000 0.000 0.358 203 F C -0.161 175.674 175.800 0.058 0.000 1.115 203 F CA -1.021 57.030 58.000 0.084 0.000 1.160 203 F CB 0.982 40.029 39.000 0.078 0.000 1.123 203 F HN 0.346 nan 8.300 nan 0.000 0.508 204 L N 4.284 125.336 121.223 -0.285 0.000 3.393 204 L HA 0.796 5.136 4.340 -0.000 0.000 0.319 204 L C -0.267 176.383 176.870 -0.366 0.000 1.309 204 L CA -0.395 54.232 54.840 -0.354 0.000 0.962 204 L CB 0.374 42.358 42.059 -0.126 0.000 1.391 204 L HN 0.759 nan 8.230 nan 0.000 0.607 205 G N -1.202 107.252 108.800 -0.576 0.000 2.380 205 G HA2 0.403 4.363 3.960 -0.000 0.000 0.305 205 G HA3 0.403 4.363 3.960 -0.000 0.000 0.305 205 G C -1.672 173.250 174.900 0.037 0.000 1.672 205 G CA -0.600 44.363 45.100 -0.229 0.000 0.904 205 G HN -0.046 nan 8.290 nan 0.000 0.686 206 E N 0.344 120.580 120.200 0.060 0.000 2.264 206 E HA 0.768 5.118 4.350 -0.000 0.000 0.260 206 E C 1.138 177.785 176.600 0.079 0.000 0.961 206 E CA -0.156 56.337 56.400 0.155 0.000 0.834 206 E CB 2.440 32.239 29.700 0.165 0.000 1.230 206 E HN 0.942 nan 8.360 nan 0.000 0.412 207 V N -1.331 118.627 119.914 0.074 0.000 0.747 207 V HA -0.310 3.810 4.120 -0.000 0.000 0.099 207 V C 0.663 176.776 176.094 0.032 0.000 0.790 207 V CA 1.989 64.315 62.300 0.043 0.000 3.086 207 V CB -1.802 30.041 31.823 0.034 0.000 0.264 207 V HN 0.940 nan 8.190 nan 0.000 0.072 208 I N 0.000 120.583 120.570 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