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 2vqe_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 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 N N -0.098 118.591 118.700 -0.019 0.000 3.566 3 N HA 0.642 5.382 4.740 -0.000 0.000 0.354 3 N C -0.584 174.894 175.510 -0.054 0.000 1.632 3 N CA -0.529 52.498 53.050 -0.039 0.000 0.690 3 N CB 0.510 38.974 38.487 -0.039 0.000 2.273 3 N HN 0.122 nan 8.380 nan 0.000 0.643 4 K N -0.165 120.181 120.400 -0.090 0.000 4.846 4 K HA -0.075 4.245 4.320 -0.000 0.000 0.925 4 K C -1.075 175.431 176.600 -0.157 0.000 1.867 4 K CA 0.009 56.218 56.287 -0.130 0.000 1.424 4 K CB -1.306 31.149 32.500 -0.076 0.000 2.897 4 K HN 0.565 nan 8.250 nan 0.000 0.179 5 I N 0.801 121.226 120.570 -0.241 0.000 2.692 5 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 5 I C 1.043 177.079 176.117 -0.135 0.000 1.159 5 I CA -0.107 61.074 61.300 -0.198 0.000 1.423 5 I CB 0.234 38.049 38.000 -0.307 0.000 1.380 5 I HN 0.454 nan 8.210 nan 0.000 0.580 6 H N 7.665 126.614 119.070 -0.202 0.000 3.187 6 H HA 0.027 4.583 4.556 -0.000 0.000 0.286 6 H C -1.404 173.788 175.328 -0.228 0.000 0.944 6 H CA -0.894 54.971 56.048 -0.306 0.000 1.429 6 H CB 0.810 30.406 29.762 -0.277 0.000 1.483 6 H HN 0.525 nan 8.280 nan 0.000 0.555 7 P HA -0.242 nan 4.420 nan 0.000 0.218 7 P C 1.162 178.559 177.300 0.161 0.000 1.146 7 P CA 1.420 64.563 63.100 0.071 0.000 0.820 7 P CB 0.369 32.083 31.700 0.024 0.000 0.778 8 I N -0.027 120.708 120.570 0.275 0.000 2.185 8 I HA -0.070 4.100 4.170 -0.000 0.000 0.235 8 I C 2.859 178.902 176.117 -0.124 0.000 1.069 8 I CA 1.493 62.817 61.300 0.041 0.000 1.354 8 I CB -1.520 36.457 38.000 -0.037 0.000 1.093 8 I HN -0.043 nan 8.210 nan 0.000 0.411 9 G N 0.943 109.581 108.800 -0.269 0.000 2.545 9 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 9 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 9 G C 1.575 176.430 174.900 -0.075 0.000 1.126 9 G CA 0.833 45.792 45.100 -0.234 0.000 0.754 9 G HN 0.339 nan 8.290 nan 0.000 0.583 10 F N 0.802 120.670 119.950 -0.138 0.000 2.546 10 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 10 F C 2.367 178.099 175.800 -0.113 0.000 1.120 10 F CA 0.553 58.487 58.000 -0.110 0.000 1.456 10 F CB 0.179 39.126 39.000 -0.088 0.000 1.088 10 F HN 0.056 nan 8.300 nan 0.000 0.572 11 R N -1.242 119.132 120.500 -0.210 0.000 2.469 11 R HA 0.218 4.558 4.340 -0.000 0.000 0.250 11 R C 1.996 178.102 176.300 -0.323 0.000 0.909 11 R CA 0.025 55.946 56.100 -0.298 0.000 1.050 11 R CB 0.034 30.229 30.300 -0.174 0.000 1.256 11 R HN 0.241 nan 8.270 nan 0.000 0.550 12 L N 0.179 121.148 121.223 -0.423 0.000 2.151 12 L HA -0.321 4.019 4.340 -0.000 0.000 0.219 12 L C 2.284 178.749 176.870 -0.676 0.000 1.083 12 L CA 1.881 56.259 54.840 -0.770 0.000 0.782 12 L CB -0.780 40.662 42.059 -1.027 0.000 0.891 12 L HN 0.413 nan 8.230 nan 0.000 0.439 13 G N -0.373 108.221 108.800 -0.344 0.000 2.453 13 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 13 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 13 G C 0.894 175.745 174.900 -0.083 0.000 1.201 13 G CA 0.638 45.672 45.100 -0.111 0.000 0.784 13 G HN 0.109 nan 8.290 nan 0.000 0.545 14 I N -0.508 119.981 120.570 -0.136 0.000 3.540 14 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 14 I C 1.483 177.542 176.117 -0.096 0.000 1.169 14 I CA 0.189 61.436 61.300 -0.087 0.000 1.038 14 I CB 0.196 38.146 38.000 -0.083 0.000 1.338 14 I HN 0.339 nan 8.210 nan 0.000 0.507 15 T N 0.558 115.082 114.554 -0.051 0.000 3.183 15 T HA -0.264 4.085 4.350 -0.000 0.000 0.399 15 T C 0.162 174.832 174.700 -0.051 0.000 0.771 15 T CA 0.941 63.022 62.100 -0.032 0.000 2.371 15 T CB -1.018 67.845 68.868 -0.007 0.000 1.595 15 T HN 0.837 nan 8.240 nan 0.000 0.553 16 R N -0.119 120.336 120.500 -0.075 0.000 5.532 16 R HA 0.246 4.586 4.340 -0.000 0.000 0.254 16 R C -2.105 174.099 176.300 -0.159 0.000 0.953 16 R CA -0.288 55.746 56.100 -0.110 0.000 1.518 16 R CB 0.626 30.836 30.300 -0.150 0.000 1.203 16 R HN 0.407 nan 8.270 nan 0.000 0.691 17 D N 2.758 123.117 120.400 -0.068 0.000 2.272 17 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 17 D C 0.184 176.510 176.300 0.043 0.000 0.990 17 D CA -0.233 53.802 54.000 0.059 0.000 0.931 17 D CB 0.948 41.849 40.800 0.168 0.000 1.195 17 D HN 0.233 nan 8.370 nan 0.000 0.477 18 W N 0.637 121.915 121.300 -0.038 0.000 2.089 18 W HA 0.007 4.667 4.660 -0.000 0.000 0.355 18 W C 1.499 178.005 176.519 -0.022 0.000 1.305 18 W CA -0.334 56.982 57.345 -0.048 0.000 1.281 18 W CB 0.599 30.009 29.460 -0.083 0.000 1.183 18 W HN 0.473 nan 8.180 nan 0.000 0.604 19 E N 0.768 121.096 120.200 0.214 0.000 2.024 19 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 19 E C 0.379 177.082 176.600 0.173 0.000 0.974 19 E CA 0.747 57.242 56.400 0.158 0.000 0.810 19 E CB -0.185 29.590 29.700 0.125 0.000 0.775 19 E HN 0.118 nan 8.360 nan 0.000 0.453 20 S N 1.628 117.421 115.700 0.156 0.000 2.416 20 S HA 0.181 4.651 4.470 -0.000 0.000 0.287 20 S C -0.032 174.488 174.600 -0.133 0.000 1.139 20 S CA -0.289 57.987 58.200 0.126 0.000 1.058 20 S CB 0.289 63.610 63.200 0.201 0.000 0.967 20 S HN 0.202 nan 8.310 nan 0.000 0.495 21 R N 2.768 123.241 120.500 -0.046 0.000 3.057 21 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 21 R C -0.804 175.443 176.300 -0.087 0.000 1.394 21 R CA -0.638 55.357 56.100 -0.175 0.000 1.630 21 R CB 0.158 30.436 30.300 -0.037 0.000 1.268 21 R HN 0.685 nan 8.270 nan 0.000 0.621 22 W N 0.642 121.886 121.300 -0.093 0.000 2.819 22 W HA 0.397 5.057 4.660 -0.000 0.000 0.337 22 W C -1.431 175.035 176.519 -0.088 0.000 1.077 22 W CA -1.966 55.339 57.345 -0.067 0.000 1.226 22 W CB 0.286 29.703 29.460 -0.071 0.000 1.419 22 W HN 0.076 nan 8.180 nan 0.000 0.502 23 Y N 2.250 122.637 120.300 0.146 0.000 2.307 23 Y HA 0.585 5.135 4.550 -0.000 0.000 0.324 23 Y C -0.230 175.806 175.900 0.228 0.000 1.238 23 Y CA 0.148 58.288 58.100 0.067 0.000 1.280 23 Y CB 1.215 39.692 38.460 0.028 0.000 1.248 23 Y HN 0.686 nan 8.280 nan 0.000 0.508 24 A N 2.451 125.172 122.820 -0.166 0.000 2.564 24 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 24 A C -1.116 176.462 177.584 -0.010 0.000 1.102 24 A CA -0.328 51.798 52.037 0.150 0.000 0.660 24 A CB 0.791 19.950 19.000 0.266 0.000 1.283 24 A HN 1.089 nan 8.150 nan 0.000 0.430 25 G N -0.771 108.150 108.800 0.202 0.000 2.473 25 G HA2 0.513 4.473 3.960 -0.000 0.000 0.321 25 G HA3 0.513 4.473 3.960 -0.000 0.000 0.321 25 G C 0.444 175.439 174.900 0.159 0.000 1.200 25 G CA -0.110 45.088 45.100 0.164 0.000 0.963 25 G HN 1.155 nan 8.290 nan 0.000 0.483 26 K N -0.394 120.057 120.400 0.086 0.000 2.587 26 K HA -0.192 4.128 4.320 -0.000 0.000 0.196 26 K C 1.298 177.941 176.600 0.073 0.000 1.046 26 K CA 1.559 57.873 56.287 0.046 0.000 0.930 26 K CB 0.009 32.515 32.500 0.010 0.000 0.771 26 K HN 0.399 nan 8.250 nan 0.000 0.492 27 K N 0.371 120.842 120.400 0.117 0.000 2.399 27 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 27 K C 1.488 178.223 176.600 0.224 0.000 1.103 27 K CA 0.255 56.624 56.287 0.136 0.000 0.986 27 K CB 0.262 32.831 32.500 0.115 0.000 0.952 27 K HN 0.298 nan 8.250 nan 0.000 0.541 28 Q N 0.238 120.173 119.800 0.225 0.000 2.141 28 Q HA 0.102 4.442 4.340 -0.000 0.000 0.194 28 Q C 1.666 177.832 176.000 0.276 0.000 0.975 28 Q CA 0.367 56.322 55.803 0.254 0.000 0.834 28 Q CB -0.455 28.385 28.738 0.169 0.000 0.916 28 Q HN 0.155 nan 8.270 nan 0.000 0.484 29 Y N 2.718 123.115 120.300 0.162 0.000 2.130 29 Y HA -0.454 4.096 4.550 -0.000 0.000 0.245 29 Y C 2.505 178.505 175.900 0.167 0.000 1.287 29 Y CA 2.723 60.956 58.100 0.222 0.000 1.047 29 Y CB -0.144 38.377 38.460 0.100 0.000 0.849 29 Y HN 0.141 nan 8.280 nan 0.000 0.517 30 R N -0.981 119.716 120.500 0.328 0.000 2.249 30 R HA -0.186 4.154 4.340 -0.000 0.000 0.230 30 R C 1.593 177.890 176.300 -0.006 0.000 1.121 30 R CA 1.830 58.000 56.100 0.116 0.000 0.997 30 R CB -0.719 29.523 30.300 -0.097 0.000 0.867 30 R HN 0.519 nan 8.270 nan 0.000 0.465 31 H N 1.059 120.202 119.070 0.121 0.000 2.344 31 H HA 0.132 4.688 4.556 -0.000 0.000 0.307 31 H C 2.043 177.345 175.328 -0.043 0.000 1.057 31 H CA 0.999 57.066 56.048 0.032 0.000 1.373 31 H CB -0.010 29.755 29.762 0.005 0.000 1.421 31 H HN 0.148 nan 8.280 nan 0.000 0.532 32 L N 1.069 122.285 121.223 -0.012 0.000 2.633 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.235 32 L C 1.980 178.652 176.870 -0.331 0.000 1.163 32 L CA 0.194 54.785 54.840 -0.414 0.000 0.859 32 L CB -0.081 41.406 42.059 -0.954 0.000 0.973 32 L HN 0.100 nan 8.230 nan 0.000 0.451 33 L N -0.624 120.653 121.223 0.090 0.000 2.356 33 L HA 0.021 4.361 4.340 -0.000 0.000 0.193 33 L C 2.039 179.001 176.870 0.153 0.000 1.087 33 L CA 1.051 56.057 54.840 0.276 0.000 0.817 33 L CB -0.277 42.007 42.059 0.375 0.000 1.035 33 L HN 0.023 nan 8.230 nan 0.000 0.482 34 L N -0.084 121.209 121.223 0.116 0.000 2.137 34 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 34 L C 2.356 179.262 176.870 0.060 0.000 1.085 34 L CA 1.972 56.863 54.840 0.084 0.000 0.760 34 L CB -0.155 41.951 42.059 0.079 0.000 0.893 34 L HN 0.573 nan 8.230 nan 0.000 0.434 35 E N -0.046 120.173 120.200 0.031 0.000 2.007 35 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 35 E C 1.680 178.286 176.600 0.010 0.000 0.999 35 E CA 1.804 58.199 56.400 -0.007 0.000 0.811 35 E CB -0.048 29.605 29.700 -0.079 0.000 0.762 35 E HN 0.503 nan 8.360 nan 0.000 0.450 36 D N 0.189 120.603 120.400 0.024 0.000 2.172 36 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 36 D C 1.983 178.332 176.300 0.082 0.000 0.999 36 D CA 1.210 55.254 54.000 0.074 0.000 0.856 36 D CB -0.397 40.512 40.800 0.180 0.000 0.934 36 D HN 0.155 nan 8.370 nan 0.000 0.453 37 Q N 0.284 120.136 119.800 0.086 0.000 2.046 37 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 37 Q C 2.055 178.087 176.000 0.054 0.000 0.975 37 Q CA 1.292 57.140 55.803 0.075 0.000 0.836 37 Q CB -0.043 28.741 28.738 0.077 0.000 0.896 37 Q HN 0.240 nan 8.270 nan 0.000 0.428 38 R N -0.575 119.950 120.500 0.042 0.000 2.148 38 R HA -0.016 4.324 4.340 -0.000 0.000 0.227 38 R C 2.112 178.428 176.300 0.027 0.000 1.103 38 R CA 0.865 56.983 56.100 0.030 0.000 0.983 38 R CB -0.210 30.104 30.300 0.022 0.000 0.874 38 R HN 0.313 nan 8.270 nan 0.000 0.451 39 I N 0.526 121.113 120.570 0.029 0.000 2.086 39 I HA -0.269 3.901 4.170 -0.000 0.000 0.233 39 I C 2.295 178.435 176.117 0.037 0.000 1.060 39 I CA 1.298 62.614 61.300 0.027 0.000 1.326 39 I CB -0.279 37.736 38.000 0.027 0.000 1.067 39 I HN 0.091 nan 8.210 nan 0.000 0.398 40 R N 0.879 121.410 120.500 0.051 0.000 2.170 40 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 40 R C 2.199 178.528 176.300 0.047 0.000 1.145 40 R CA 1.240 57.374 56.100 0.057 0.000 0.984 40 R CB -0.787 29.555 30.300 0.071 0.000 0.869 40 R HN 0.555 nan 8.270 nan 0.000 0.455 41 G N 1.554 110.379 108.800 0.041 0.000 2.552 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 41 G C 1.256 176.171 174.900 0.025 0.000 1.240 41 G CA 0.490 45.609 45.100 0.032 0.000 0.796 41 G HN 0.218 nan 8.290 nan 0.000 0.568 42 L N 0.280 121.517 121.223 0.023 0.000 2.156 42 L HA 0.214 4.554 4.340 -0.000 0.000 0.208 42 L C 2.378 179.264 176.870 0.027 0.000 1.095 42 L CA 0.902 55.755 54.840 0.021 0.000 0.770 42 L CB -0.391 41.678 42.059 0.017 0.000 0.914 42 L HN 0.167 nan 8.230 nan 0.000 0.439 43 L N -0.208 121.033 121.223 0.030 0.000 2.042 43 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 43 L C 2.216 179.115 176.870 0.047 0.000 1.076 43 L CA 2.059 56.920 54.840 0.036 0.000 0.749 43 L CB -0.763 41.319 42.059 0.039 0.000 0.893 43 L HN 0.480 nan 8.230 nan 0.000 0.432 44 E N -0.547 119.681 120.200 0.047 0.000 2.216 44 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 44 E C 1.736 178.367 176.600 0.051 0.000 0.988 44 E CA 0.536 56.969 56.400 0.055 0.000 0.834 44 E CB 0.096 29.822 29.700 0.043 0.000 0.772 44 E HN 0.488 nan 8.360 nan 0.000 0.479 45 K N 0.385 120.803 120.400 0.030 0.000 2.525 45 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 45 K C 1.220 177.853 176.600 0.054 0.000 1.029 45 K CA 0.450 56.748 56.287 0.018 0.000 1.029 45 K CB 0.368 32.868 32.500 0.001 0.000 0.814 45 K HN 0.041 nan 8.250 nan 0.000 0.503 46 E N 0.058 120.299 120.200 0.068 0.000 2.290 46 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 46 E C 1.026 177.678 176.600 0.087 0.000 0.938 46 E CA 0.316 56.756 56.400 0.068 0.000 1.018 46 E CB -0.049 29.677 29.700 0.042 0.000 1.042 46 E HN 0.021 nan 8.360 nan 0.000 0.483 47 L N 2.416 123.685 121.223 0.077 0.000 2.821 47 L HA -0.044 4.296 4.340 -0.000 0.000 0.254 47 L C 1.683 178.615 176.870 0.104 0.000 1.151 47 L CA 0.457 55.337 54.840 0.067 0.000 0.937 47 L CB -1.343 40.746 42.059 0.051 0.000 1.141 47 L HN 0.145 nan 8.230 nan 0.000 0.425 48 Y N 1.194 121.492 120.300 -0.002 0.000 2.089 48 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 48 Y C 2.679 178.572 175.900 -0.012 0.000 1.139 48 Y CA 1.488 59.583 58.100 -0.008 0.000 1.123 48 Y CB -0.609 37.844 38.460 -0.011 0.000 0.980 48 Y HN 0.400 nan 8.280 nan 0.000 0.493 49 S N 0.488 116.026 115.700 -0.270 0.000 2.419 49 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 49 S C 2.184 176.658 174.600 -0.210 0.000 1.019 49 S CA 1.016 59.008 58.200 -0.346 0.000 0.982 49 S CB -1.140 61.958 63.200 -0.170 0.000 0.789 49 S HN 0.550 nan 8.310 nan 0.000 0.490 50 A N 1.666 124.420 122.820 -0.110 0.000 2.015 50 A HA 0.447 4.767 4.320 -0.000 0.000 0.219 50 A C 1.615 179.156 177.584 -0.070 0.000 1.163 50 A CA 0.734 52.731 52.037 -0.066 0.000 0.646 50 A CB -1.295 17.690 19.000 -0.024 0.000 0.806 50 A HN 1.738 nan 8.150 nan 0.000 0.448 51 G N 0.050 108.801 108.800 -0.082 0.000 2.799 51 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.271 51 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.271 51 G C -0.186 174.719 174.900 0.008 0.000 1.067 51 G CA -0.062 45.005 45.100 -0.055 0.000 1.251 51 G HN 1.436 nan 8.290 nan 0.000 0.560 52 L N 0.111 121.363 121.223 0.049 0.000 2.283 52 L HA 0.768 5.108 4.340 -0.000 0.000 0.287 52 L C 1.062 177.971 176.870 0.064 0.000 1.073 52 L CA -0.230 54.650 54.840 0.066 0.000 0.822 52 L CB 1.233 43.340 42.059 0.080 0.000 1.186 52 L HN 0.526 nan 8.230 nan 0.000 0.436 53 A N 4.304 127.162 122.820 0.063 0.000 2.251 53 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 53 A C 0.870 178.481 177.584 0.045 0.000 1.187 53 A CA 0.181 52.241 52.037 0.038 0.000 0.823 53 A CB 0.014 19.024 19.000 0.017 0.000 0.846 53 A HN 0.967 nan 8.150 nan 0.000 0.486 54 R N -3.359 117.198 120.500 0.094 0.000 2.993 54 R HA 0.427 4.767 4.340 -0.000 0.000 0.288 54 R C -2.492 173.908 176.300 0.168 0.000 0.982 54 R CA -0.412 55.753 56.100 0.108 0.000 0.832 54 R CB 0.688 31.013 30.300 0.043 0.000 1.340 54 R HN 0.079 nan 8.270 nan 0.000 0.516 55 V N 2.606 122.621 119.914 0.167 0.000 2.707 55 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 55 V C -1.321 174.870 176.094 0.162 0.000 1.013 55 V CA -0.765 61.628 62.300 0.154 0.000 0.908 55 V CB 1.461 33.350 31.823 0.109 0.000 1.051 55 V HN 0.759 nan 8.190 nan 0.000 0.476 56 D N 3.521 124.035 120.400 0.190 0.000 2.411 56 D HA 0.747 5.387 4.640 -0.000 0.000 0.251 56 D C -0.242 176.146 176.300 0.147 0.000 1.201 56 D CA 0.048 54.153 54.000 0.175 0.000 0.996 56 D CB 1.276 42.196 40.800 0.199 0.000 1.101 56 D HN 0.394 nan 8.370 nan 0.000 0.504 57 I N -0.048 120.623 120.570 0.169 0.000 2.753 57 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 57 I C -1.041 175.217 176.117 0.235 0.000 1.425 57 I CA -0.545 60.865 61.300 0.183 0.000 1.039 57 I CB 2.036 40.174 38.000 0.229 0.000 1.349 57 I HN 0.242 nan 8.210 nan 0.000 0.430 58 E N 5.108 125.414 120.200 0.177 0.000 2.367 58 E HA 0.699 5.049 4.350 -0.000 0.000 0.273 58 E C -1.359 175.317 176.600 0.126 0.000 0.903 58 E CA -1.047 55.462 56.400 0.182 0.000 0.764 58 E CB 3.260 33.028 29.700 0.112 0.000 1.252 58 E HN 0.413 nan 8.360 nan 0.000 0.446 59 R N 0.222 120.813 120.500 0.151 0.000 2.739 59 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 59 R C -0.499 175.843 176.300 0.070 0.000 1.010 59 R CA -0.490 55.645 56.100 0.058 0.000 0.897 59 R CB 1.827 32.102 30.300 -0.041 0.000 1.236 59 R HN 0.581 nan 8.270 nan 0.000 0.466 60 A N 0.343 123.177 122.820 0.023 0.000 2.010 60 A HA 0.664 4.984 4.320 -0.000 0.000 0.193 60 A C -0.450 177.136 177.584 0.003 0.000 1.659 60 A CA 0.621 52.669 52.037 0.019 0.000 1.175 60 A CB 0.956 19.961 19.000 0.008 0.000 1.301 60 A HN 0.831 nan 8.150 nan 0.000 0.448 61 A N -0.111 122.699 122.820 -0.017 0.000 1.320 61 A HA 0.434 4.754 4.320 -0.000 0.000 0.218 61 A C -0.388 177.172 177.584 -0.040 0.000 0.940 61 A CA 0.125 52.145 52.037 -0.027 0.000 0.663 61 A CB -0.650 18.339 19.000 -0.017 0.000 0.547 61 A HN 0.485 nan 8.150 nan 0.000 0.322 62 D N 0.079 120.444 120.400 -0.059 0.000 3.059 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 62 D C -0.069 176.198 176.300 -0.055 0.000 1.185 62 D CA 1.973 55.937 54.000 -0.060 0.000 0.904 62 D CB -0.596 40.177 40.800 -0.045 0.000 1.122 62 D HN 0.678 nan 8.370 nan 0.000 0.410 63 N N -0.170 118.497 118.700 -0.055 0.000 2.258 63 N HA 0.480 5.220 4.740 -0.000 0.000 0.299 63 N C -0.570 174.909 175.510 -0.052 0.000 1.047 63 N CA -0.334 52.690 53.050 -0.042 0.000 0.814 63 N CB 2.651 41.123 38.487 -0.025 0.000 1.413 63 N HN -0.187 nan 8.380 nan 0.000 0.478 64 V N 1.360 121.247 119.914 -0.045 0.000 2.567 64 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 64 V C 1.059 177.145 176.094 -0.013 0.000 1.047 64 V CA -0.743 61.531 62.300 -0.043 0.000 0.880 64 V CB 1.189 32.967 31.823 -0.076 0.000 1.009 64 V HN 0.838 nan 8.190 nan 0.000 0.429 65 A N 4.373 127.200 122.820 0.012 0.000 1.908 65 A HA 0.081 4.401 4.320 -0.000 0.000 0.211 65 A C 1.155 178.747 177.584 0.013 0.000 1.225 65 A CA 1.950 53.998 52.037 0.019 0.000 0.689 65 A CB -0.399 18.627 19.000 0.043 0.000 0.843 65 A HN 1.832 nan 8.150 nan 0.000 0.472 66 V N -0.574 119.359 119.914 0.031 0.000 6.629 66 V HA -0.150 3.970 4.120 -0.000 0.000 0.347 66 V C 0.140 176.234 176.094 0.001 0.000 0.444 66 V CA 0.619 62.934 62.300 0.026 0.000 0.717 66 V CB -3.111 28.719 31.823 0.012 0.000 0.354 66 V HN 0.708 nan 8.190 nan 0.000 0.961 67 T N 1.585 116.136 114.554 -0.005 0.000 3.781 67 T HA 0.320 4.670 4.350 -0.000 0.000 0.286 67 T C 0.482 175.082 174.700 -0.166 0.000 1.277 67 T CA -0.079 61.964 62.100 -0.095 0.000 1.136 67 T CB 0.477 69.288 68.868 -0.094 0.000 1.202 67 T HN 0.439 nan 8.240 nan 0.000 0.884 68 V N 5.317 125.167 119.914 -0.107 0.000 2.450 68 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 68 V C 0.833 176.848 176.094 -0.132 0.000 1.019 68 V CA -0.188 62.077 62.300 -0.058 0.000 1.062 68 V CB -0.453 31.362 31.823 -0.013 0.000 0.979 68 V HN 0.720 nan 8.190 nan 0.000 0.477 69 H N 4.246 123.332 119.070 0.026 0.000 2.652 69 H HA 0.541 5.097 4.556 -0.000 0.000 0.298 69 H C -0.270 175.066 175.328 0.014 0.000 1.076 69 H CA -0.157 55.903 56.048 0.020 0.000 1.360 69 H CB 1.585 31.360 29.762 0.022 0.000 1.421 69 H HN 0.432 nan 8.280 nan 0.000 0.464 70 V N 1.131 121.100 119.914 0.092 0.000 3.160 70 V HA 0.386 4.506 4.120 -0.000 0.000 0.310 70 V C 0.655 176.770 176.094 0.036 0.000 1.181 70 V CA -0.553 61.778 62.300 0.051 0.000 1.047 70 V CB 1.922 33.757 31.823 0.020 0.000 1.068 70 V HN 0.799 nan 8.190 nan 0.000 0.441 71 A N 0.389 123.216 122.820 0.012 0.000 2.229 71 A HA 0.318 4.638 4.320 -0.000 0.000 0.211 71 A C 0.876 178.453 177.584 -0.010 0.000 1.193 71 A CA 0.281 52.319 52.037 0.002 0.000 0.879 71 A CB 0.153 19.148 19.000 -0.009 0.000 0.911 71 A HN 0.696 nan 8.150 nan 0.000 0.492 72 K N 0.714 121.104 120.400 -0.017 0.000 2.961 72 K HA 0.205 4.525 4.320 -0.000 0.000 0.187 72 K C -2.138 174.451 176.600 -0.019 0.000 1.110 72 K CA -1.647 54.626 56.287 -0.023 0.000 0.968 72 K CB 1.300 33.777 32.500 -0.039 0.000 1.287 72 K HN 0.175 nan 8.250 nan 0.000 0.578 73 P HA -0.227 nan 4.420 nan 0.000 0.217 73 P C 1.167 178.459 177.300 -0.013 0.000 1.151 73 P CA 1.349 64.441 63.100 -0.012 0.000 0.849 73 P CB 0.122 31.815 31.700 -0.011 0.000 0.787 74 G N -0.469 108.323 108.800 -0.014 0.000 2.959 74 G HA2 0.022 3.982 3.960 -0.000 0.000 0.203 74 G HA3 0.022 3.982 3.960 -0.000 0.000 0.203 74 G C 1.157 176.048 174.900 -0.015 0.000 1.176 74 G CA 0.190 45.282 45.100 -0.014 0.000 0.860 74 G HN 0.288 nan 8.290 nan 0.000 0.507 75 V N -0.427 119.477 119.914 -0.016 0.000 3.572 75 V HA 0.002 4.122 4.120 -0.000 0.000 0.260 75 V C 2.271 178.359 176.094 -0.010 0.000 1.324 75 V CA 0.882 63.172 62.300 -0.016 0.000 1.068 75 V CB 0.838 32.645 31.823 -0.026 0.000 0.837 75 V HN 0.299 nan 8.190 nan 0.000 0.450 76 V N -3.054 116.854 119.914 -0.009 0.000 3.590 76 V HA 0.206 4.326 4.120 -0.000 0.000 0.265 76 V C 1.922 178.012 176.094 -0.007 0.000 1.239 76 V CA 0.733 63.030 62.300 -0.005 0.000 1.117 76 V CB -0.085 31.735 31.823 -0.006 0.000 0.818 76 V HN 0.284 nan 8.190 nan 0.000 0.451 77 I N 1.489 122.054 120.570 -0.008 0.000 2.429 77 I HA 0.429 4.599 4.170 -0.000 0.000 0.247 77 I C 1.668 177.780 176.117 -0.007 0.000 1.099 77 I CA 1.715 63.010 61.300 -0.008 0.000 1.422 77 I CB -1.199 36.795 38.000 -0.009 0.000 1.112 77 I HN 0.575 nan 8.210 nan 0.000 0.430 78 G N 2.109 110.905 108.800 -0.007 0.000 2.584 78 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.229 78 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.229 78 G C 0.216 175.113 174.900 -0.006 0.000 1.320 78 G CA -0.110 44.987 45.100 -0.006 0.000 0.891 78 G HN 0.573 nan 8.290 nan 0.000 0.573 79 R N 0.940 121.437 120.500 -0.005 0.000 2.540 79 R HA 0.407 4.747 4.340 -0.000 0.000 0.317 79 R C 1.518 177.815 176.300 -0.005 0.000 1.233 79 R CA 0.849 56.947 56.100 -0.005 0.000 1.003 79 R CB -0.556 29.742 30.300 -0.004 0.000 1.034 79 R HN 2.598 nan 8.270 nan 0.000 0.483 80 G N 1.762 110.559 108.800 -0.005 0.000 2.451 80 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.253 80 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.253 80 G C 0.674 175.570 174.900 -0.006 0.000 1.033 80 G CA 0.320 45.417 45.100 -0.005 0.000 0.633 80 G HN 1.460 nan 8.290 nan 0.000 0.537 81 G N -0.620 108.177 108.800 -0.006 0.000 3.298 81 G HA2 0.425 4.385 3.960 -0.000 0.000 0.226 81 G HA3 0.425 4.385 3.960 -0.000 0.000 0.226 81 G C 0.213 175.110 174.900 -0.005 0.000 1.138 81 G CA 0.993 46.090 45.100 -0.006 0.000 1.136 81 G HN 1.293 nan 8.290 nan 0.000 0.618 82 E N 0.083 120.281 120.200 -0.005 0.000 2.307 82 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 82 E C 1.972 178.570 176.600 -0.003 0.000 0.975 82 E CA 0.613 57.011 56.400 -0.004 0.000 0.878 82 E CB 0.022 29.721 29.700 -0.003 0.000 0.845 82 E HN 0.220 nan 8.360 nan 0.000 0.488 83 R N 1.371 121.869 120.500 -0.003 0.000 2.082 83 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 83 R C 2.225 178.524 176.300 -0.003 0.000 1.136 83 R CA 1.909 58.008 56.100 -0.002 0.000 0.935 83 R CB -1.050 29.249 30.300 -0.003 0.000 0.842 83 R HN 0.437 nan 8.270 nan 0.000 0.430 84 I N 0.420 120.987 120.570 -0.004 0.000 2.761 84 I HA -0.280 3.890 4.170 -0.000 0.000 0.266 84 I C 1.835 177.948 176.117 -0.005 0.000 1.239 84 I CA 1.081 62.377 61.300 -0.006 0.000 1.451 84 I CB -0.091 37.904 38.000 -0.008 0.000 1.096 84 I HN 0.194 nan 8.210 nan 0.000 0.465 85 R N 0.401 120.898 120.500 -0.005 0.000 2.046 85 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 85 R C 1.972 178.269 176.300 -0.004 0.000 1.179 85 R CA 2.190 58.287 56.100 -0.005 0.000 0.952 85 R CB -1.030 29.267 30.300 -0.004 0.000 0.843 85 R HN 0.190 nan 8.270 nan 0.000 0.439 86 V N 1.893 121.805 119.914 -0.002 0.000 2.546 86 V HA -0.239 3.881 4.120 -0.000 0.000 0.254 86 V C 2.355 178.449 176.094 -0.001 0.000 1.076 86 V CA 1.811 64.111 62.300 -0.001 0.000 1.087 86 V CB -0.653 31.170 31.823 0.000 0.000 0.674 86 V HN 0.273 nan 8.190 nan 0.000 0.470 87 L N -0.454 120.769 121.223 -0.000 0.000 2.005 87 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 87 L C 2.588 179.456 176.870 -0.002 0.000 1.072 87 L CA 1.501 56.342 54.840 0.001 0.000 0.744 87 L CB -0.548 41.512 42.059 0.001 0.000 0.895 87 L HN 0.166 nan 8.230 nan 0.000 0.433 88 R N -0.135 120.363 120.500 -0.005 0.000 2.357 88 R HA -0.143 4.197 4.340 -0.000 0.000 0.202 88 R C 1.581 177.876 176.300 -0.008 0.000 1.047 88 R CA 0.400 56.496 56.100 -0.008 0.000 1.034 88 R CB -0.035 30.260 30.300 -0.009 0.000 0.875 88 R HN 0.286 nan 8.270 nan 0.000 0.473 89 E N 0.601 120.797 120.200 -0.006 0.000 2.307 89 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 89 E C 1.382 177.978 176.600 -0.006 0.000 0.975 89 E CA 0.608 57.004 56.400 -0.006 0.000 0.878 89 E CB 0.382 30.079 29.700 -0.005 0.000 0.845 89 E HN 0.123 nan 8.360 nan 0.000 0.488 90 E N 0.554 120.751 120.200 -0.004 0.000 2.107 90 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 90 E C 2.162 178.759 176.600 -0.006 0.000 0.982 90 E CA 0.441 56.839 56.400 -0.003 0.000 0.809 90 E CB -0.280 29.421 29.700 0.002 0.000 0.756 90 E HN 0.339 nan 8.360 nan 0.000 0.459 91 L N 1.028 122.247 121.223 -0.008 0.000 1.944 91 L HA -0.222 4.118 4.340 -0.000 0.000 0.218 91 L C 2.378 179.237 176.870 -0.018 0.000 1.075 91 L CA 2.251 57.084 54.840 -0.013 0.000 0.767 91 L CB -0.420 41.630 42.059 -0.014 0.000 0.890 91 L HN 0.084 nan 8.230 nan 0.000 0.434 92 A N -0.874 121.935 122.820 -0.018 0.000 2.019 92 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 92 A C 2.170 179.742 177.584 -0.019 0.000 1.164 92 A CA 1.462 53.487 52.037 -0.021 0.000 0.644 92 A CB -0.432 18.557 19.000 -0.019 0.000 0.805 92 A HN 0.437 nan 8.150 nan 0.000 0.449 93 K N -1.067 119.325 120.400 -0.014 0.000 2.366 93 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 93 K C 1.550 178.142 176.600 -0.013 0.000 1.044 93 K CA 0.557 56.837 56.287 -0.012 0.000 0.973 93 K CB -0.212 32.283 32.500 -0.008 0.000 0.767 93 K HN 0.489 nan 8.250 nan 0.000 0.475 94 L N 0.295 121.510 121.223 -0.014 0.000 2.296 94 L HA 0.038 4.378 4.340 -0.000 0.000 0.193 94 L C 0.747 177.604 176.870 -0.022 0.000 1.123 94 L CA 1.156 55.988 54.840 -0.013 0.000 0.805 94 L CB -0.488 41.565 42.059 -0.010 0.000 1.004 94 L HN 0.051 nan 8.230 nan 0.000 0.478 95 T N -1.616 112.921 114.554 -0.029 0.000 2.891 95 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 95 T C 1.068 175.742 174.700 -0.044 0.000 1.054 95 T CA -0.231 61.843 62.100 -0.044 0.000 0.958 95 T CB 0.362 69.196 68.868 -0.057 0.000 1.008 95 T HN 0.398 nan 8.240 nan 0.000 0.521 96 G N 3.284 112.059 108.800 -0.042 0.000 2.780 96 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.205 96 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.205 96 G C 1.394 176.267 174.900 -0.044 0.000 1.158 96 G CA -0.163 44.913 45.100 -0.039 0.000 0.812 96 G HN 0.610 nan 8.290 nan 0.000 0.521 97 K N 0.500 120.867 120.400 -0.054 0.000 2.288 97 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 97 K C 0.931 177.503 176.600 -0.047 0.000 1.048 97 K CA -0.085 56.167 56.287 -0.059 0.000 0.956 97 K CB -0.291 32.161 32.500 -0.081 0.000 0.746 97 K HN 0.369 nan 8.250 nan 0.000 0.461 98 N N 0.881 119.556 118.700 -0.041 0.000 2.408 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.293 98 N C -0.809 174.681 175.510 -0.033 0.000 1.433 98 N CA 0.829 53.859 53.050 -0.032 0.000 0.637 98 N CB -0.538 37.932 38.487 -0.028 0.000 0.941 98 N HN 0.036 nan 8.380 nan 0.000 0.499 99 V N -0.164 119.731 119.914 -0.032 0.000 3.160 99 V HA 0.995 5.115 4.120 -0.000 0.000 0.310 99 V C 0.925 177.006 176.094 -0.022 0.000 1.181 99 V CA -0.160 62.122 62.300 -0.030 0.000 1.047 99 V CB 1.367 33.167 31.823 -0.039 0.000 1.068 99 V HN 0.720 nan 8.190 nan 0.000 0.441 100 A N 1.450 124.259 122.820 -0.018 0.000 2.238 100 A HA 0.787 5.107 4.320 -0.000 0.000 0.276 100 A C -0.023 177.552 177.584 -0.014 0.000 1.464 100 A CA 0.540 52.569 52.037 -0.015 0.000 0.835 100 A CB -0.123 18.870 19.000 -0.012 0.000 1.277 100 A HN 1.970 nan 8.150 nan 0.000 0.534 101 L N -2.120 119.095 121.223 -0.014 0.000 3.189 101 L HA 0.297 4.637 4.340 -0.000 0.000 0.244 101 L C -1.866 174.991 176.870 -0.022 0.000 0.980 101 L CA -0.669 54.162 54.840 -0.016 0.000 1.035 101 L CB 1.199 43.250 42.059 -0.014 0.000 1.625 101 L HN 0.911 nan 8.230 nan 0.000 0.447 102 N N 1.478 120.158 118.700 -0.033 0.000 3.229 102 N HA 0.811 5.551 4.740 -0.000 0.000 0.315 102 N C -1.773 173.698 175.510 -0.066 0.000 1.520 102 N CA -0.404 52.618 53.050 -0.047 0.000 0.769 102 N CB 2.511 40.964 38.487 -0.056 0.000 1.766 102 N HN 0.282 nan 8.380 nan 0.000 0.618 103 V N 1.072 120.938 119.914 -0.081 0.000 2.817 103 V HA 0.295 4.415 4.120 -0.000 0.000 0.303 103 V C -1.288 174.741 176.094 -0.109 0.000 1.151 103 V CA -0.645 61.601 62.300 -0.091 0.000 0.929 103 V CB 2.287 34.081 31.823 -0.049 0.000 1.030 103 V HN 0.456 nan 8.190 nan 0.000 0.427 104 Q N 2.885 122.593 119.800 -0.153 0.000 2.309 104 Q HA 0.385 4.725 4.340 -0.000 0.000 0.270 104 Q C -0.410 175.596 176.000 0.009 0.000 1.023 104 Q CA -0.331 55.413 55.803 -0.100 0.000 0.758 104 Q CB 2.582 31.178 28.738 -0.238 0.000 1.247 104 Q HN 0.916 nan 8.270 nan 0.000 0.455 105 E N 1.622 121.836 120.200 0.023 0.000 2.404 105 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 105 E C -0.793 175.845 176.600 0.064 0.000 1.074 105 E CA -0.283 56.138 56.400 0.034 0.000 0.917 105 E CB 0.928 30.638 29.700 0.017 0.000 0.965 105 E HN 0.211 nan 8.360 nan 0.000 0.433 106 V N 4.097 124.042 119.914 0.051 0.000 2.364 106 V HA 0.066 4.186 4.120 -0.000 0.000 0.272 106 V C -0.617 175.490 176.094 0.021 0.000 1.036 106 V CA -0.695 61.632 62.300 0.045 0.000 0.880 106 V CB 1.112 32.955 31.823 0.033 0.000 0.991 106 V HN 0.643 nan 8.190 nan 0.000 0.460 107 Q N 4.409 124.221 119.800 0.019 0.000 2.613 107 Q HA 0.278 4.618 4.340 -0.000 0.000 0.228 107 Q C 0.267 176.267 176.000 -0.000 0.000 1.318 107 Q CA 0.374 56.182 55.803 0.008 0.000 0.907 107 Q CB -0.699 28.043 28.738 0.008 0.000 1.593 107 Q HN 0.775 nan 8.270 nan 0.000 0.559 108 N N 1.389 120.087 118.700 -0.003 0.000 2.612 108 N HA -0.093 4.647 4.740 -0.000 0.000 0.271 108 N C -2.449 173.054 175.510 -0.012 0.000 1.259 108 N CA 0.008 53.053 53.050 -0.009 0.000 0.678 108 N CB 0.067 38.548 38.487 -0.010 0.000 0.953 108 N HN 0.288 nan 8.380 nan 0.000 0.522 109 P HA 0.042 nan 4.420 nan 0.000 0.269 109 P C -0.155 177.128 177.300 -0.027 0.000 1.376 109 P CA 0.581 63.669 63.100 -0.020 0.000 0.775 109 P CB -0.117 31.569 31.700 -0.024 0.000 1.345 110 N N -0.568 118.118 118.700 -0.024 0.000 2.235 110 N HA 0.226 4.966 4.740 -0.000 0.000 0.231 110 N C 0.705 176.203 175.510 -0.020 0.000 1.177 110 N CA 0.020 53.055 53.050 -0.025 0.000 0.874 110 N CB 0.252 38.726 38.487 -0.022 0.000 1.097 110 N HN 0.093 nan 8.380 nan 0.000 0.518 111 L N -0.363 120.848 121.223 -0.020 0.000 3.298 111 L HA 0.301 4.641 4.340 -0.000 0.000 0.296 111 L C -0.309 176.550 176.870 -0.019 0.000 1.237 111 L CA 0.011 54.841 54.840 -0.016 0.000 1.038 111 L CB 0.414 42.464 42.059 -0.017 0.000 1.423 111 L HN 0.065 nan 8.230 nan 0.000 0.605 112 S N -0.911 114.773 115.700 -0.027 0.000 2.542 112 S HA 0.496 4.966 4.470 -0.000 0.000 0.245 112 S C 1.000 175.570 174.600 -0.050 0.000 1.325 112 S CA -0.050 58.130 58.200 -0.034 0.000 1.176 112 S CB 1.765 64.947 63.200 -0.031 0.000 1.045 112 S HN 0.177 nan 8.310 nan 0.000 0.481 113 A N 4.478 127.261 122.820 -0.062 0.000 1.971 113 A HA -0.037 4.283 4.320 -0.000 0.000 0.222 113 A C -0.485 177.017 177.584 -0.136 0.000 1.182 113 A CA 1.927 53.898 52.037 -0.110 0.000 0.649 113 A CB -2.062 16.844 19.000 -0.157 0.000 0.818 113 A HN 0.660 nan 8.150 nan 0.000 0.458 114 P HA -0.149 nan 4.420 nan 0.000 0.218 114 P C 1.225 178.477 177.300 -0.080 0.000 1.146 114 P CA 1.024 64.067 63.100 -0.095 0.000 0.813 114 P CB -0.050 31.625 31.700 -0.041 0.000 0.778 115 L N -2.193 118.990 121.223 -0.068 0.000 2.262 115 L HA -0.025 4.315 4.340 -0.000 0.000 0.197 115 L C 2.290 179.112 176.870 -0.079 0.000 1.073 115 L CA 0.574 55.379 54.840 -0.059 0.000 0.800 115 L CB -1.192 40.840 42.059 -0.045 0.000 0.987 115 L HN -0.241 nan 8.230 nan 0.000 0.470 116 V N 0.967 120.832 119.914 -0.081 0.000 2.370 116 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 116 V C 2.737 178.765 176.094 -0.110 0.000 1.068 116 V CA 2.141 64.389 62.300 -0.086 0.000 1.061 116 V CB -1.124 30.655 31.823 -0.074 0.000 0.656 116 V HN 0.507 nan 8.190 nan 0.000 0.455 117 A N -1.440 121.298 122.820 -0.136 0.000 1.898 117 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 117 A C 2.213 179.699 177.584 -0.163 0.000 1.183 117 A CA 1.420 53.354 52.037 -0.172 0.000 0.622 117 A CB -0.452 18.403 19.000 -0.243 0.000 0.824 117 A HN 0.541 nan 8.150 nan 0.000 0.444 118 Q N -0.866 118.857 119.800 -0.128 0.000 2.181 118 Q HA -0.239 4.101 4.340 -0.000 0.000 0.205 118 Q C 2.297 178.258 176.000 -0.065 0.000 0.980 118 Q CA 1.756 57.514 55.803 -0.076 0.000 0.862 118 Q CB -0.089 28.643 28.738 -0.010 0.000 0.905 118 Q HN 0.597 nan 8.270 nan 0.000 0.429 119 R N -0.174 120.272 120.500 -0.090 0.000 2.082 119 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 119 R C 2.074 178.290 176.300 -0.141 0.000 1.140 119 R CA 1.798 57.832 56.100 -0.109 0.000 0.920 119 R CB -0.750 29.479 30.300 -0.118 0.000 0.828 119 R HN 0.076 nan 8.270 nan 0.000 0.430 120 V N 1.309 121.130 119.914 -0.154 0.000 2.380 120 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 120 V C 2.406 178.424 176.094 -0.128 0.000 1.063 120 V CA 2.041 64.241 62.300 -0.167 0.000 1.055 120 V CB -1.169 30.576 31.823 -0.131 0.000 0.657 120 V HN 0.604 nan 8.190 nan 0.000 0.455 121 A N -0.212 122.538 122.820 -0.117 0.000 1.865 121 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 121 A C 2.201 179.751 177.584 -0.056 0.000 1.191 121 A CA 2.085 54.063 52.037 -0.099 0.000 0.623 121 A CB -0.537 18.383 19.000 -0.134 0.000 0.826 121 A HN 0.631 nan 8.150 nan 0.000 0.444 122 E N -0.394 119.781 120.200 -0.041 0.000 2.038 122 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 122 E C 2.339 178.929 176.600 -0.016 0.000 1.000 122 E CA 1.487 57.883 56.400 -0.006 0.000 0.803 122 E CB -0.319 29.383 29.700 0.003 0.000 0.750 122 E HN 0.725 nan 8.360 nan 0.000 0.448 123 Q N 0.448 120.195 119.800 -0.088 0.000 2.096 123 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 123 Q C 2.372 178.420 176.000 0.079 0.000 0.993 123 Q CA 1.546 57.286 55.803 -0.104 0.000 0.862 123 Q CB -0.345 28.057 28.738 -0.560 0.000 0.915 123 Q HN 0.381 nan 8.270 nan 0.000 0.416 124 I N 0.656 121.250 120.570 0.039 0.000 2.163 124 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 124 I C 2.027 178.198 176.117 0.090 0.000 1.085 124 I CA 1.282 62.643 61.300 0.101 0.000 1.347 124 I CB -0.327 37.712 38.000 0.063 0.000 1.044 124 I HN 0.239 nan 8.210 nan 0.000 0.408 125 E N 0.560 120.783 120.200 0.037 0.000 2.331 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 125 E C 1.723 178.346 176.600 0.038 0.000 1.008 125 E CA 0.675 57.082 56.400 0.011 0.000 0.843 125 E CB -0.034 29.663 29.700 -0.006 0.000 0.761 125 E HN 0.513 nan 8.360 nan 0.000 0.507 126 R N -0.277 120.271 120.500 0.080 0.000 2.427 126 R HA 0.231 4.571 4.340 -0.000 0.000 0.262 126 R C -0.068 176.305 176.300 0.121 0.000 0.943 126 R CA -0.231 55.926 56.100 0.095 0.000 1.081 126 R CB 0.310 30.676 30.300 0.110 0.000 1.166 126 R HN -0.173 nan 8.270 nan 0.000 0.534 127 R N -0.944 119.639 120.500 0.138 0.000 3.774 127 R HA -0.179 4.161 4.340 -0.000 0.000 0.320 127 R C -0.458 175.928 176.300 0.144 0.000 1.175 127 R CA 0.783 56.967 56.100 0.141 0.000 0.849 127 R CB -3.023 27.334 30.300 0.096 0.000 1.365 127 R HN 0.401 nan 8.270 nan 0.000 0.502 128 F N 0.387 120.362 119.950 0.042 0.000 2.378 128 F HA 0.369 4.896 4.527 0.000 0.000 0.290 128 F C 1.032 176.854 175.800 0.035 0.000 1.282 128 F CA 0.563 58.582 58.000 0.032 0.000 1.278 128 F CB 0.413 39.428 39.000 0.024 0.000 1.364 128 F HN 0.143 nan 8.300 nan 0.000 0.514 129 A N 1.728 124.617 122.820 0.114 0.000 2.444 129 A HA 0.478 4.798 4.320 -0.000 0.000 0.332 129 A C 0.643 178.415 177.584 0.313 0.000 1.430 129 A CA -0.573 51.537 52.037 0.123 0.000 0.975 129 A CB -0.078 18.887 19.000 -0.060 0.000 1.147 129 A HN 0.673 nan 8.150 nan 0.000 0.524 130 V N 3.431 123.476 119.914 0.219 0.000 2.222 130 V HA -0.352 3.768 4.120 -0.000 0.000 0.252 130 V C 2.662 178.841 176.094 0.143 0.000 1.060 130 V CA 2.671 65.072 62.300 0.169 0.000 1.027 130 V CB -0.855 31.040 31.823 0.119 0.000 0.644 130 V HN 0.992 nan 8.190 nan 0.000 0.448 131 R N -0.643 119.927 120.500 0.117 0.000 2.200 131 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 131 R C 2.498 178.867 176.300 0.116 0.000 1.127 131 R CA 1.548 57.711 56.100 0.104 0.000 0.989 131 R CB -0.168 30.182 30.300 0.084 0.000 0.869 131 R HN 0.509 nan 8.270 nan 0.000 0.459 132 R N -0.395 120.199 120.500 0.157 0.000 2.057 132 R HA -0.001 4.339 4.340 -0.000 0.000 0.224 132 R C 2.109 178.538 176.300 0.214 0.000 1.136 132 R CA 1.105 57.317 56.100 0.187 0.000 0.968 132 R CB -0.280 30.148 30.300 0.214 0.000 0.863 132 R HN 0.206 nan 8.270 nan 0.000 0.433 133 A N 1.875 124.862 122.820 0.279 0.000 1.869 133 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 133 A C 2.190 179.766 177.584 -0.013 0.000 1.203 133 A CA 1.977 54.017 52.037 0.004 0.000 0.638 133 A CB -0.885 17.994 19.000 -0.201 0.000 0.831 133 A HN 0.393 nan 8.150 nan 0.000 0.450 134 I N -0.745 119.836 120.570 0.020 0.000 2.087 134 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 134 I C 2.597 178.728 176.117 0.022 0.000 1.054 134 I CA 2.231 63.538 61.300 0.011 0.000 1.311 134 I CB -0.452 37.570 38.000 0.036 0.000 1.024 134 I HN 0.389 nan 8.210 nan 0.000 0.402 135 K N 0.445 120.877 120.400 0.054 0.000 2.089 135 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 135 K C 2.197 178.824 176.600 0.045 0.000 1.048 135 K CA 1.824 58.146 56.287 0.059 0.000 0.926 135 K CB -0.033 32.513 32.500 0.076 0.000 0.714 135 K HN 0.401 nan 8.250 nan 0.000 0.448 136 Q N -0.684 119.142 119.800 0.044 0.000 1.994 136 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 136 Q C 2.201 178.202 176.000 0.001 0.000 0.976 136 Q CA 1.172 56.993 55.803 0.030 0.000 0.828 136 Q CB -0.187 28.576 28.738 0.042 0.000 0.894 136 Q HN 0.382 nan 8.270 nan 0.000 0.432 137 A N 0.707 123.512 122.820 -0.026 0.000 1.915 137 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 137 A C 2.362 179.933 177.584 -0.021 0.000 1.198 137 A CA 2.008 54.020 52.037 -0.042 0.000 0.647 137 A CB -1.115 17.846 19.000 -0.066 0.000 0.825 137 A HN 0.241 nan 8.150 nan 0.000 0.456 138 V N -0.412 119.496 119.914 -0.010 0.000 2.287 138 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 138 V C 2.730 178.830 176.094 0.009 0.000 1.053 138 V CA 2.445 64.745 62.300 -0.000 0.000 1.027 138 V CB -0.858 30.968 31.823 0.004 0.000 0.646 138 V HN 0.707 nan 8.190 nan 0.000 0.447 139 Q N 0.369 120.178 119.800 0.014 0.000 2.061 139 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 139 Q C 2.329 178.335 176.000 0.010 0.000 0.984 139 Q CA 1.856 57.670 55.803 0.017 0.000 0.846 139 Q CB -0.313 28.438 28.738 0.023 0.000 0.902 139 Q HN 0.537 nan 8.270 nan 0.000 0.421 140 R N -0.820 119.681 120.500 0.002 0.000 2.080 140 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 140 R C 2.306 178.603 176.300 -0.005 0.000 1.137 140 R CA 1.761 57.859 56.100 -0.005 0.000 0.943 140 R CB -0.848 29.442 30.300 -0.017 0.000 0.846 140 R HN 0.197 nan 8.270 nan 0.000 0.431 141 V N 1.258 121.168 119.914 -0.006 0.000 2.287 141 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 141 V C 2.423 178.521 176.094 0.006 0.000 1.053 141 V CA 1.575 63.874 62.300 -0.002 0.000 1.027 141 V CB -0.378 31.445 31.823 0.001 0.000 0.646 141 V HN 0.314 nan 8.190 nan 0.000 0.447 142 M N -0.698 118.910 119.600 0.013 0.000 2.460 142 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 142 M C 2.046 178.354 176.300 0.013 0.000 1.071 142 M CA 1.329 56.641 55.300 0.020 0.000 1.096 142 M CB -0.972 31.645 32.600 0.028 0.000 1.408 142 M HN 0.497 nan 8.290 nan 0.000 0.463 143 E N 0.125 120.330 120.200 0.008 0.000 2.086 143 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 143 E C 0.637 177.237 176.600 0.001 0.000 0.975 143 E CA 0.707 57.111 56.400 0.006 0.000 0.813 143 E CB 0.270 29.973 29.700 0.006 0.000 0.768 143 E HN 0.371 nan 8.360 nan 0.000 0.457 144 S N 0.217 115.916 115.700 -0.003 0.000 3.965 144 S HA 0.537 5.007 4.470 -0.000 0.000 0.195 144 S C 0.584 175.177 174.600 -0.011 0.000 1.449 144 S CA -0.233 57.962 58.200 -0.007 0.000 0.965 144 S CB 0.094 63.289 63.200 -0.009 0.000 1.459 144 S HN 0.517 nan 8.310 nan 0.000 0.476 145 G N 1.346 110.139 108.800 -0.012 0.000 2.488 145 G HA2 0.299 4.259 3.960 -0.000 0.000 0.237 145 G HA3 0.299 4.259 3.960 -0.000 0.000 0.237 145 G C 0.040 174.926 174.900 -0.024 0.000 1.209 145 G CA -0.204 44.883 45.100 -0.022 0.000 0.929 145 G HN 2.245 nan 8.290 nan 0.000 0.578 146 A N -1.640 121.154 122.820 -0.044 0.000 2.435 146 A HA 0.111 4.431 4.320 -0.000 0.000 0.686 146 A C 0.800 178.353 177.584 -0.051 0.000 0.139 146 A CA 1.870 53.878 52.037 -0.048 0.000 0.032 146 A CB -0.901 18.100 19.000 0.002 0.000 3.974 146 A HN 1.648 nan 8.150 nan 0.000 0.548 147 K N 0.838 121.171 120.400 -0.112 0.000 2.374 147 K HA 0.370 4.690 4.320 -0.000 0.000 0.196 147 K C 0.891 177.611 176.600 0.200 0.000 1.023 147 K CA 0.842 57.101 56.287 -0.046 0.000 1.103 147 K CB 0.643 32.958 32.500 -0.308 0.000 0.848 147 K HN 1.762 nan 8.250 nan 0.000 0.528 148 G N 0.154 109.089 108.800 0.225 0.000 2.387 148 G HA2 0.552 4.512 3.960 -0.000 0.000 0.294 148 G HA3 0.552 4.512 3.960 -0.000 0.000 0.294 148 G C -1.959 173.053 174.900 0.187 0.000 1.509 148 G CA -0.332 44.910 45.100 0.236 0.000 0.806 148 G HN 0.108 nan 8.290 nan 0.000 0.546 149 A N 0.159 123.044 122.820 0.109 0.000 2.586 149 A HA 0.973 5.293 4.320 -0.000 0.000 0.290 149 A C -1.091 176.499 177.584 0.010 0.000 1.086 149 A CA -0.343 51.743 52.037 0.082 0.000 0.665 149 A CB 2.228 21.264 19.000 0.060 0.000 1.279 149 A HN 1.360 nan 8.150 nan 0.000 0.423 150 K N 0.468 120.874 120.400 0.009 0.000 2.583 150 K HA 0.577 4.897 4.320 -0.000 0.000 0.260 150 K C -2.197 174.386 176.600 -0.028 0.000 0.931 150 K CA -0.431 55.789 56.287 -0.112 0.000 0.849 150 K CB 2.054 34.371 32.500 -0.304 0.000 1.347 150 K HN 0.696 nan 8.250 nan 0.000 0.425 151 V N 4.711 124.563 119.914 -0.104 0.000 2.769 151 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 151 V C -0.566 175.470 176.094 -0.098 0.000 1.061 151 V CA -0.803 61.467 62.300 -0.049 0.000 0.931 151 V CB 1.926 33.721 31.823 -0.046 0.000 1.010 151 V HN 0.672 nan 8.190 nan 0.000 0.433 152 I N 3.231 123.786 120.570 -0.025 0.000 2.534 152 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 152 I C -0.967 175.179 176.117 0.050 0.000 1.094 152 I CA -0.593 60.702 61.300 -0.009 0.000 1.055 152 I CB 2.145 40.151 38.000 0.010 0.000 1.225 152 I HN 0.247 nan 8.210 nan 0.000 0.435 153 V N 5.126 125.076 119.914 0.059 0.000 2.483 153 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 153 V C 0.768 176.923 176.094 0.101 0.000 1.035 153 V CA -0.227 62.117 62.300 0.074 0.000 0.896 153 V CB 1.884 33.746 31.823 0.064 0.000 0.986 153 V HN 0.971 nan 8.190 nan 0.000 0.447 154 S N 4.642 120.411 115.700 0.115 0.000 2.116 154 S HA 0.314 4.784 4.470 -0.000 0.000 0.173 154 S C 0.563 175.224 174.600 0.102 0.000 1.419 154 S CA 0.472 58.743 58.200 0.118 0.000 2.163 154 S CB -0.267 63.013 63.200 0.132 0.000 0.340 154 S HN 1.231 nan 8.310 nan 0.000 0.358 155 G N -2.573 106.287 108.800 0.100 0.000 2.642 155 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 155 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 155 G C -0.455 174.501 174.900 0.093 0.000 1.341 155 G CA -0.941 44.208 45.100 0.082 0.000 0.916 155 G HN 0.565 nan 8.290 nan 0.000 0.474 156 R N -1.033 119.497 120.500 0.049 0.000 3.437 156 R HA -0.133 4.207 4.340 -0.000 0.000 0.471 156 R C 0.309 176.569 176.300 -0.066 0.000 0.961 156 R CA 0.050 56.148 56.100 -0.003 0.000 1.099 156 R CB -1.734 28.644 30.300 0.130 0.000 1.847 156 R HN 0.609 nan 8.270 nan 0.000 0.491 157 I N 1.947 122.520 120.570 0.004 0.000 3.022 157 I HA -0.143 4.027 4.170 -0.000 0.000 0.290 157 I C 1.468 177.547 176.117 -0.063 0.000 1.212 157 I CA 2.059 63.369 61.300 0.016 0.000 1.377 157 I CB -0.154 37.870 38.000 0.039 0.000 1.417 157 I HN 0.577 nan 8.210 nan 0.000 0.540 158 G N 4.523 113.272 108.800 -0.084 0.000 2.171 158 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.238 158 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.238 158 G C 0.876 175.543 174.900 -0.388 0.000 1.039 158 G CA 0.060 45.078 45.100 -0.138 0.000 0.759 158 G HN 1.454 nan 8.290 nan 0.000 0.501 159 G N -1.237 106.959 108.800 -1.007 0.000 2.180 159 G HA2 0.116 4.076 3.960 -0.000 0.000 0.263 159 G HA3 0.116 4.076 3.960 -0.000 0.000 0.263 159 G C 1.058 175.627 174.900 -0.550 0.000 0.989 159 G CA 1.255 45.514 45.100 -1.403 0.000 0.692 159 G HN 2.404 nan 8.290 nan 0.000 0.526 160 A N -0.300 122.311 122.820 -0.349 0.000 2.531 160 A HA 0.488 4.808 4.320 -0.000 0.000 0.236 160 A C 1.223 178.731 177.584 -0.127 0.000 1.062 160 A CA 1.320 53.255 52.037 -0.169 0.000 0.760 160 A CB 0.216 19.154 19.000 -0.104 0.000 0.995 160 A HN 0.696 nan 8.150 nan 0.000 0.501 161 E N 0.269 120.425 120.200 -0.073 0.000 2.208 161 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 161 E C 0.582 177.171 176.600 -0.018 0.000 0.988 161 E CA 0.832 57.210 56.400 -0.037 0.000 0.828 161 E CB 0.121 29.807 29.700 -0.022 0.000 0.763 161 E HN 0.687 nan 8.360 nan 0.000 0.478 162 Q N 0.578 120.366 119.800 -0.021 0.000 2.340 162 Q HA 0.418 4.758 4.340 -0.000 0.000 0.259 162 Q C -1.202 174.798 176.000 -0.001 0.000 0.964 162 Q CA -0.342 55.458 55.803 -0.006 0.000 0.900 162 Q CB 1.526 30.261 28.738 -0.005 0.000 1.228 162 Q HN 0.233 nan 8.270 nan 0.000 0.449 163 A N 4.599 127.428 122.820 0.015 0.000 2.483 163 A HA 0.523 4.843 4.320 -0.000 0.000 0.238 163 A C -0.191 177.412 177.584 0.031 0.000 1.070 163 A CA 0.110 52.165 52.037 0.030 0.000 0.770 163 A CB 0.388 19.415 19.000 0.044 0.000 1.008 163 A HN 0.937 nan 8.150 nan 0.000 0.497 164 R N -0.492 120.033 120.500 0.042 0.000 3.407 164 R HA 0.772 5.112 4.340 -0.000 0.000 0.249 164 R C -1.338 175.004 176.300 0.070 0.000 1.359 164 R CA -0.736 55.392 56.100 0.047 0.000 1.012 164 R CB 1.327 31.651 30.300 0.039 0.000 1.511 164 R HN 0.584 nan 8.270 nan 0.000 0.474 165 T N 1.157 115.761 114.554 0.084 0.000 3.842 165 T HA 0.133 4.483 4.350 -0.000 0.000 0.336 165 T C -1.733 173.056 174.700 0.148 0.000 0.900 165 T CA -0.554 61.616 62.100 0.116 0.000 1.022 165 T CB 1.553 70.498 68.868 0.129 0.000 1.068 165 T HN 0.327 nan 8.240 nan 0.000 0.464 166 E N 1.603 121.889 120.200 0.144 0.000 2.266 166 E HA 0.545 4.895 4.350 -0.000 0.000 0.277 166 E C -0.466 176.272 176.600 0.230 0.000 1.018 166 E CA -0.369 56.134 56.400 0.171 0.000 0.840 166 E CB 0.827 30.601 29.700 0.123 0.000 1.082 166 E HN 0.518 nan 8.360 nan 0.000 0.395 167 W N 2.999 124.313 121.300 0.023 0.000 1.763 167 W HA 0.608 5.268 4.660 -0.000 0.000 0.645 167 W C -0.288 176.243 176.519 0.020 0.000 1.367 167 W CA 0.912 58.267 57.345 0.017 0.000 1.064 167 W CB -0.211 29.252 29.460 0.005 0.000 3.517 167 W HN 0.623 nan 8.180 nan 0.000 0.762 168 A N 0.124 123.128 122.820 0.307 0.000 2.435 168 A HA 0.419 4.739 4.320 -0.000 0.000 0.686 168 A C -0.763 176.744 177.584 -0.130 0.000 0.138 168 A CA -0.337 51.778 52.037 0.130 0.000 0.024 168 A CB -1.740 17.305 19.000 0.075 0.000 3.974 168 A HN 1.873 nan 8.150 nan 0.000 0.548 169 A N 2.805 125.611 122.820 -0.022 0.000 2.583 169 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 169 A C -0.786 176.818 177.584 0.033 0.000 1.055 169 A CA 0.144 52.118 52.037 -0.104 0.000 0.714 169 A CB 0.983 19.757 19.000 -0.376 0.000 1.277 169 A HN 1.467 nan 8.150 nan 0.000 0.406 170 Q N 0.126 119.942 119.800 0.026 0.000 2.587 170 Q HA 0.708 5.048 4.340 -0.000 0.000 0.293 170 Q C 0.716 176.757 176.000 0.068 0.000 1.083 170 Q CA -0.381 55.456 55.803 0.058 0.000 0.792 170 Q CB 2.123 30.894 28.738 0.055 0.000 1.484 170 Q HN 2.407 nan 8.270 nan 0.000 0.446 171 G N 0.981 109.828 108.800 0.079 0.000 2.574 171 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.286 171 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.286 171 G C -0.566 174.398 174.900 0.107 0.000 1.212 171 G CA -0.057 45.106 45.100 0.104 0.000 0.979 171 G HN 0.508 nan 8.290 nan 0.000 0.557 172 R N -1.115 119.486 120.500 0.168 0.000 2.778 172 R HA 0.645 4.985 4.340 -0.000 0.000 0.277 172 R C -1.005 175.257 176.300 -0.064 0.000 0.977 172 R CA -0.570 55.567 56.100 0.062 0.000 0.950 172 R CB 2.424 32.779 30.300 0.091 0.000 1.165 172 R HN 0.620 nan 8.270 nan 0.000 0.474 173 V N 2.408 122.184 119.914 -0.230 0.000 3.317 173 V HA 0.110 4.230 4.120 -0.000 0.000 0.363 173 V C -2.258 173.672 176.094 -0.274 0.000 1.205 173 V CA -0.949 61.186 62.300 -0.275 0.000 1.598 173 V CB 1.277 33.023 31.823 -0.128 0.000 0.958 173 V HN 0.737 nan 8.190 nan 0.000 0.534 174 P HA 0.161 nan 4.420 nan 0.000 0.259 174 P C 1.100 178.352 177.300 -0.080 0.000 1.635 174 P CA 0.142 63.118 63.100 -0.208 0.000 1.199 174 P CB 0.655 32.208 31.700 -0.245 0.000 1.850 175 L N 1.213 122.441 121.223 0.009 0.000 2.265 175 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 175 L C 1.837 178.788 176.870 0.135 0.000 1.117 175 L CA 1.367 56.255 54.840 0.081 0.000 0.782 175 L CB -0.890 41.204 42.059 0.058 0.000 0.914 175 L HN 0.374 nan 8.230 nan 0.000 0.441 176 H N -1.182 117.891 119.070 0.005 0.000 2.548 176 H HA 0.041 4.597 4.556 -0.000 0.000 0.268 176 H C 0.544 175.956 175.328 0.140 0.000 0.975 176 H CA 0.169 56.251 56.048 0.055 0.000 1.195 176 H CB -0.033 29.731 29.762 0.004 0.000 1.397 176 H HN 0.088 nan 8.280 nan 0.000 0.572 177 T N 2.363 117.027 114.554 0.184 0.000 2.749 177 T HA 0.044 4.394 4.350 -0.000 0.000 0.295 177 T C 1.342 176.110 174.700 0.112 0.000 0.936 177 T CA -0.407 61.765 62.100 0.121 0.000 1.060 177 T CB 1.080 69.980 68.868 0.052 0.000 0.904 177 T HN 0.078 nan 8.240 nan 0.000 0.500 178 L N 3.266 124.520 121.223 0.053 0.000 2.027 178 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 178 L C 2.327 179.176 176.870 -0.034 0.000 1.074 178 L CA 1.745 56.538 54.840 -0.077 0.000 0.745 178 L CB -0.815 41.141 42.059 -0.173 0.000 0.898 178 L HN 0.724 nan 8.230 nan 0.000 0.433 179 R N -0.041 120.465 120.500 0.011 0.000 3.441 179 R HA 0.205 4.545 4.340 -0.000 0.000 0.225 179 R C 1.413 177.780 176.300 0.112 0.000 1.756 179 R CA 0.590 56.714 56.100 0.041 0.000 1.504 179 R CB -0.440 29.887 30.300 0.045 0.000 1.183 179 R HN 0.144 nan 8.270 nan 0.000 0.567 180 A N 1.926 124.821 122.820 0.124 0.000 1.835 180 A HA -0.117 4.203 4.320 -0.000 0.000 0.213 180 A C 0.757 178.532 177.584 0.318 0.000 1.210 180 A CA 0.822 53.002 52.037 0.240 0.000 0.605 180 A CB -0.201 18.868 19.000 0.115 0.000 0.860 180 A HN 0.665 nan 8.150 nan 0.000 0.447 181 N N -1.210 117.601 118.700 0.185 0.000 2.556 181 N HA -0.125 4.615 4.740 -0.000 0.000 0.276 181 N C -1.096 174.550 175.510 0.227 0.000 1.259 181 N CA 0.620 53.758 53.050 0.147 0.000 0.654 181 N CB -1.726 36.823 38.487 0.102 0.000 0.889 181 N HN 0.411 nan 8.380 nan 0.000 0.547 182 I N 1.331 122.017 120.570 0.195 0.000 2.448 182 I HA 0.217 4.387 4.170 -0.000 0.000 0.281 182 I C 0.278 176.489 176.117 0.156 0.000 1.027 182 I CA -0.947 60.489 61.300 0.225 0.000 1.111 182 I CB 1.281 39.425 38.000 0.240 0.000 1.236 182 I HN 0.323 nan 8.210 nan 0.000 0.452 183 D N 5.227 125.698 120.400 0.118 0.000 2.382 183 D HA 0.110 4.750 4.640 -0.000 0.000 0.240 183 D C -1.258 175.084 176.300 0.071 0.000 1.146 183 D CA 0.717 54.763 54.000 0.077 0.000 0.897 183 D CB 0.841 41.659 40.800 0.029 0.000 1.197 183 D HN 0.377 nan 8.370 nan 0.000 0.432 184 Y N 0.502 120.740 120.300 -0.104 0.000 2.504 184 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 184 Y C -0.741 175.068 175.900 -0.152 0.000 1.023 184 Y CA -0.570 57.376 58.100 -0.257 0.000 1.020 184 Y CB 2.009 40.269 38.460 -0.334 0.000 1.282 184 Y HN 0.402 nan 8.280 nan 0.000 0.454 185 G N 4.406 112.628 108.800 -0.963 0.000 2.753 185 G HA2 0.444 4.404 3.960 -0.000 0.000 0.295 185 G HA3 0.444 4.404 3.960 -0.000 0.000 0.295 185 G C -2.637 171.854 174.900 -0.682 0.000 1.437 185 G CA -0.704 44.038 45.100 -0.596 0.000 1.094 185 G HN 0.591 nan 8.290 nan 0.000 0.540 186 F N 3.142 122.801 119.950 -0.486 0.000 2.402 186 F HA 0.758 5.285 4.527 -0.000 0.000 0.355 186 F C 0.097 175.810 175.800 -0.144 0.000 1.123 186 F CA -1.081 56.738 58.000 -0.301 0.000 1.021 186 F CB 1.587 40.517 39.000 -0.115 0.000 1.160 186 F HN 0.662 nan 8.300 nan 0.000 0.451 187 A N 7.526 129.737 122.820 -1.015 0.000 2.304 187 A HA 0.598 4.918 4.320 -0.000 0.000 0.323 187 A C -0.592 176.345 177.584 -1.079 0.000 1.195 187 A CA -0.692 50.871 52.037 -0.790 0.000 0.826 187 A CB 0.722 19.480 19.000 -0.404 0.000 1.184 187 A HN 0.981 nan 8.150 nan 0.000 0.496 188 L N 1.292 122.105 121.223 -0.684 0.000 2.776 188 L HA 0.582 4.922 4.340 -0.000 0.000 0.165 188 L C 0.835 177.570 176.870 -0.225 0.000 1.145 188 L CA 0.499 55.116 54.840 -0.371 0.000 1.230 188 L CB 0.716 42.708 42.059 -0.112 0.000 2.044 188 L HN 1.002 nan 8.230 nan 0.000 0.484 189 A N 0.378 123.131 122.820 -0.111 0.000 1.829 189 A HA 0.178 4.498 4.320 -0.000 0.000 0.237 189 A C -0.666 176.875 177.584 -0.072 0.000 1.992 189 A CA -0.641 51.346 52.037 -0.084 0.000 1.945 189 A CB -0.450 18.511 19.000 -0.066 0.000 0.649 189 A HN 0.549 nan 8.150 nan 0.000 0.921 190 R N 1.467 121.920 120.500 -0.078 0.000 2.446 190 R HA 0.349 4.689 4.340 -0.000 0.000 0.325 190 R C 0.813 177.030 176.300 -0.139 0.000 0.997 190 R CA 1.102 57.148 56.100 -0.090 0.000 1.010 190 R CB 0.227 30.483 30.300 -0.074 0.000 0.946 190 R HN 0.725 nan 8.270 nan 0.000 0.422 191 T N -1.647 112.765 114.554 -0.237 0.000 2.905 191 T HA 0.190 4.540 4.350 -0.000 0.000 0.283 191 T C 1.297 175.733 174.700 -0.439 0.000 1.031 191 T CA -0.840 61.019 62.100 -0.402 0.000 1.002 191 T CB 1.701 70.118 68.868 -0.751 0.000 1.200 191 T HN 0.331 nan 8.240 nan 0.000 0.560 192 T N 0.456 114.734 114.554 -0.460 0.000 2.788 192 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 192 T C 1.510 176.104 174.700 -0.177 0.000 1.044 192 T CA 2.171 64.130 62.100 -0.235 0.000 1.139 192 T CB -0.643 68.179 68.868 -0.077 0.000 0.867 192 T HN 0.812 nan 8.240 nan 0.000 0.454 193 Y N 0.395 120.707 120.300 0.019 0.000 2.448 193 Y HA 0.569 5.119 4.550 -0.000 0.000 0.289 193 Y C 1.493 177.405 175.900 0.020 0.000 1.114 193 Y CA 0.066 58.177 58.100 0.019 0.000 1.235 193 Y CB -0.412 38.060 38.460 0.020 0.000 1.045 193 Y HN 0.219 nan 8.280 nan 0.000 0.554 194 G N -0.205 108.556 108.800 -0.067 0.000 3.078 194 G HA2 0.489 4.449 3.960 -0.000 0.000 0.131 194 G HA3 0.489 4.449 3.960 -0.000 0.000 0.131 194 G C -1.544 173.336 174.900 -0.033 0.000 1.219 194 G CA 0.051 45.177 45.100 0.043 0.000 1.319 194 G HN 0.035 nan 8.290 nan 0.000 0.653 195 V N 0.967 120.908 119.914 0.045 0.000 2.969 195 V HA 0.650 4.770 4.120 -0.000 0.000 0.304 195 V C -1.325 174.825 176.094 0.093 0.000 1.192 195 V CA -0.665 61.657 62.300 0.037 0.000 0.962 195 V CB 2.058 33.912 31.823 0.052 0.000 1.045 195 V HN 0.619 nan 8.190 nan 0.000 0.428 196 L N 2.678 123.949 121.223 0.080 0.000 2.410 196 L HA 0.726 5.066 4.340 -0.000 0.000 0.270 196 L C 0.420 177.350 176.870 0.099 0.000 0.983 196 L CA -0.081 54.822 54.840 0.106 0.000 0.822 196 L CB 1.893 44.015 42.059 0.106 0.000 1.285 196 L HN 0.876 nan 8.230 nan 0.000 0.409 197 G N 2.001 110.908 108.800 0.179 0.000 2.377 197 G HA2 0.558 4.518 3.960 -0.000 0.000 0.299 197 G HA3 0.558 4.518 3.960 -0.000 0.000 0.299 197 G C -0.772 174.218 174.900 0.150 0.000 1.150 197 G CA -0.263 45.028 45.100 0.317 0.000 0.847 197 G HN 0.285 nan 8.290 nan 0.000 0.501 198 V N 2.573 122.426 119.914 -0.100 0.000 2.443 198 V HA 0.392 4.512 4.120 -0.000 0.000 0.293 198 V C -0.089 175.940 176.094 -0.108 0.000 1.021 198 V CA -0.914 61.321 62.300 -0.108 0.000 0.848 198 V CB 1.378 33.084 31.823 -0.195 0.000 0.998 198 V HN 0.718 nan 8.190 nan 0.000 0.424 199 K N 2.827 123.249 120.400 0.037 0.000 2.156 199 K HA 0.911 5.231 4.320 -0.000 0.000 0.254 199 K C -0.442 176.092 176.600 -0.109 0.000 0.950 199 K CA -0.549 55.711 56.287 -0.045 0.000 0.849 199 K CB 2.426 35.053 32.500 0.212 0.000 1.100 199 K HN 0.804 nan 8.250 nan 0.000 0.434 200 A N 2.381 124.989 122.820 -0.354 0.000 2.398 200 A HA 0.607 4.927 4.320 -0.000 0.000 0.301 200 A C -1.845 175.573 177.584 -0.277 0.000 1.041 200 A CA -0.640 51.287 52.037 -0.183 0.000 0.711 200 A CB 0.639 19.523 19.000 -0.193 0.000 1.240 200 A HN 0.600 nan 8.150 nan 0.000 0.420 201 Y N 1.331 121.596 120.300 -0.060 0.000 2.350 201 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 201 Y C -0.139 175.777 175.900 0.026 0.000 0.961 201 Y CA -0.885 57.226 58.100 0.019 0.000 1.100 201 Y CB 1.879 40.352 38.460 0.022 0.000 1.179 201 Y HN 0.522 nan 8.280 nan 0.000 0.454 202 I N 4.190 124.867 120.570 0.179 0.000 2.478 202 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 202 I C -1.279 174.981 176.117 0.239 0.000 1.042 202 I CA -0.797 60.598 61.300 0.158 0.000 1.067 202 I CB 1.746 39.791 38.000 0.074 0.000 1.233 202 I HN 0.415 nan 8.210 nan 0.000 0.431 203 F N 8.137 128.122 119.950 0.059 0.000 2.334 203 F HA 0.455 4.981 4.527 -0.000 0.000 0.365 203 F C -0.477 175.343 175.800 0.034 0.000 1.124 203 F CA -1.129 56.903 58.000 0.053 0.000 1.166 203 F CB 0.356 39.388 39.000 0.053 0.000 1.355 203 F HN 0.251 nan 8.300 nan 0.000 0.532 204 L N 6.895 128.061 121.223 -0.094 0.000 2.397 204 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 204 L C 0.860 177.526 176.870 -0.340 0.000 1.136 204 L CA -0.414 54.302 54.840 -0.207 0.000 1.019 204 L CB -0.434 41.584 42.059 -0.069 0.000 1.352 204 L HN 0.840 nan 8.230 nan 0.000 0.420 205 G N 1.157 109.584 108.800 -0.621 0.000 2.856 205 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.674 205 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.674 205 G C -0.195 174.497 174.900 -0.347 0.000 1.519 205 G CA -0.012 44.807 45.100 -0.468 0.000 0.940 205 G HN 0.600 nan 8.290 nan 0.000 0.564 206 E N -1.161 118.969 120.200 -0.117 0.000 3.388 206 E HA 0.381 4.731 4.350 -0.000 0.000 0.402 206 E C 1.483 178.126 176.600 0.072 0.000 0.387 206 E CA -0.055 56.411 56.400 0.110 0.000 2.276 206 E CB 0.148 29.958 29.700 0.183 0.000 2.207 206 E HN 0.856 nan 8.360 nan 0.000 0.469 207 V N 0.993 120.946 119.914 0.065 0.000 5.394 207 V HA -0.187 3.933 4.120 -0.000 0.000 0.136 207 V C 0.491 176.602 176.094 0.027 0.000 0.743 207 V CA 1.763 64.088 62.300 0.041 0.000 0.575 207 V CB -2.875 28.965 31.823 0.028 0.000 0.172 207 V HN 0.427 nan 8.190 nan 0.000 0.304 208 I N 0.000 120.589 120.570 0.031 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