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 3kiu_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 IFLGEV 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 0.000 174.877 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 N N 0.771 119.443 118.700 -0.045 0.000 3.293 3 N HA 0.407 5.147 4.740 0.000 0.000 0.301 3 N C -0.416 175.051 175.510 -0.072 0.000 1.491 3 N CA -0.708 52.311 53.050 -0.052 0.000 0.769 3 N CB -0.307 38.154 38.487 -0.044 0.000 2.393 3 N HN 0.073 nan 8.380 nan 0.000 0.487 4 K N 1.354 121.704 120.400 -0.084 0.000 5.163 4 K HA -0.154 4.166 4.320 0.000 0.000 0.320 4 K C -0.093 176.424 176.600 -0.138 0.000 0.822 4 K CA 0.067 56.278 56.287 -0.128 0.000 0.981 4 K CB -1.567 30.852 32.500 -0.134 0.000 1.877 4 K HN 0.533 nan 8.250 nan 0.000 0.400 5 I N -0.435 120.050 120.570 -0.141 0.000 2.836 5 I HA 0.050 4.220 4.170 0.000 0.000 0.285 5 I C 0.980 177.038 176.117 -0.099 0.000 1.174 5 I CA -0.019 61.218 61.300 -0.106 0.000 1.405 5 I CB 0.134 38.075 38.000 -0.099 0.000 1.385 5 I HN 0.517 nan 8.210 nan 0.000 0.594 6 H N 6.394 125.373 119.070 -0.153 0.000 3.187 6 H HA -0.043 4.513 4.556 0.000 0.000 0.311 6 H C -1.612 173.640 175.328 -0.127 0.000 0.986 6 H CA 0.658 56.591 56.048 -0.192 0.000 1.323 6 H CB 0.518 30.206 29.762 -0.123 0.000 1.220 6 H HN 0.484 nan 8.280 nan 0.000 0.591 7 P HA -0.069 nan 4.420 nan 0.000 0.239 7 P C 0.847 178.290 177.300 0.240 0.000 1.188 7 P CA 0.681 63.844 63.100 0.106 0.000 0.794 7 P CB 0.663 32.372 31.700 0.014 0.000 0.937 8 I N 0.529 121.311 120.570 0.353 0.000 2.385 8 I HA 0.061 4.231 4.170 0.000 0.000 0.244 8 I C 2.613 178.746 176.117 0.026 0.000 1.089 8 I CA 1.384 62.801 61.300 0.195 0.000 1.410 8 I CB -2.183 35.953 38.000 0.227 0.000 1.117 8 I HN -0.035 nan 8.210 nan 0.000 0.429 9 G N 0.057 108.829 108.800 -0.047 0.000 2.564 9 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 9 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 9 G C 1.385 176.301 174.900 0.026 0.000 1.124 9 G CA 0.199 45.229 45.100 -0.116 0.000 0.764 9 G HN 0.337 nan 8.290 nan 0.000 0.550 10 F N 0.047 119.959 119.950 -0.063 0.000 2.695 10 F HA 0.430 4.957 4.527 0.000 0.000 0.303 10 F C 1.931 177.710 175.800 -0.034 0.000 1.091 10 F CA -0.406 57.571 58.000 -0.038 0.000 1.300 10 F CB 0.470 39.463 39.000 -0.012 0.000 1.071 10 F HN -0.074 nan 8.300 nan 0.000 0.578 11 R N -0.504 119.911 120.500 -0.142 0.000 2.435 11 R HA 0.251 4.591 4.340 0.000 0.000 0.221 11 R C 2.158 178.341 176.300 -0.194 0.000 0.885 11 R CA 0.165 56.136 56.100 -0.214 0.000 1.018 11 R CB -0.628 29.609 30.300 -0.104 0.000 1.259 11 R HN 0.316 nan 8.270 nan 0.000 0.597 12 L N 0.486 121.550 121.223 -0.265 0.000 2.149 12 L HA -0.310 4.030 4.340 0.000 0.000 0.223 12 L C 2.185 178.850 176.870 -0.342 0.000 1.089 12 L CA 2.041 56.583 54.840 -0.497 0.000 0.800 12 L CB -1.054 40.497 42.059 -0.847 0.000 0.897 12 L HN 0.308 nan 8.230 nan 0.000 0.443 13 G N -0.380 108.318 108.800 -0.170 0.000 2.701 13 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 13 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 13 G C 1.010 175.949 174.900 0.065 0.000 1.297 13 G CA 0.977 46.090 45.100 0.022 0.000 0.807 13 G HN 0.296 nan 8.290 nan 0.000 0.608 14 I N -1.731 118.833 120.570 -0.011 0.000 4.411 14 I HA 0.198 4.368 4.170 0.000 0.000 0.208 14 I C 2.234 178.348 176.117 -0.005 0.000 1.580 14 I CA 0.531 61.834 61.300 0.006 0.000 0.988 14 I CB 0.537 38.524 38.000 -0.021 0.000 1.771 14 I HN 0.477 nan 8.210 nan 0.000 0.768 15 T N 0.528 115.077 114.554 -0.009 0.000 12.246 15 T HA -0.373 3.977 4.350 0.000 0.000 0.410 15 T C 0.557 175.268 174.700 0.019 0.000 1.451 15 T CA 2.147 64.246 62.100 -0.002 0.000 2.343 15 T CB -0.903 67.953 68.868 -0.019 0.000 2.798 15 T HN 0.570 nan 8.240 nan 0.000 0.792 16 R N 3.333 123.835 120.500 0.003 0.000 2.297 16 R HA 0.461 4.801 4.340 0.000 0.000 0.308 16 R C -1.176 175.149 176.300 0.042 0.000 1.029 16 R CA -0.283 55.829 56.100 0.019 0.000 0.929 16 R CB 0.671 30.970 30.300 -0.001 0.000 1.046 16 R HN 0.439 nan 8.270 nan 0.000 0.461 17 D N 2.282 122.759 120.400 0.129 0.000 2.294 17 D HA 0.176 4.816 4.640 0.000 0.000 0.250 17 D C -0.142 176.346 176.300 0.313 0.000 1.058 17 D CA -0.028 54.157 54.000 0.309 0.000 0.950 17 D CB 0.499 41.455 40.800 0.260 0.000 1.158 17 D HN 0.347 nan 8.370 nan 0.000 0.453 18 W N 1.016 122.310 121.300 -0.011 0.000 2.314 18 W HA -0.065 4.595 4.660 0.000 0.000 0.339 18 W C 1.537 178.051 176.519 -0.008 0.000 1.293 18 W CA 0.119 57.448 57.345 -0.026 0.000 1.288 18 W CB 0.447 29.870 29.460 -0.061 0.000 1.186 18 W HN 0.654 nan 8.180 nan 0.000 0.566 19 E N 1.378 121.678 120.200 0.167 0.000 2.274 19 E HA -0.125 4.225 4.350 0.000 0.000 0.194 19 E C 0.276 176.961 176.600 0.141 0.000 0.996 19 E CA 0.710 57.175 56.400 0.109 0.000 0.840 19 E CB 0.271 30.002 29.700 0.051 0.000 0.772 19 E HN 0.158 nan 8.360 nan 0.000 0.491 20 S N -0.279 115.528 115.700 0.179 0.000 2.736 20 S HA 0.333 4.803 4.470 0.000 0.000 0.285 20 S C -1.393 173.240 174.600 0.054 0.000 1.163 20 S CA -0.943 57.373 58.200 0.193 0.000 1.025 20 S CB 0.666 64.006 63.200 0.233 0.000 1.030 20 S HN 0.262 nan 8.310 nan 0.000 0.486 21 R N 4.548 125.103 120.500 0.091 0.000 2.451 21 R HA 0.766 5.106 4.340 0.000 0.000 0.307 21 R C -0.482 175.860 176.300 0.069 0.000 0.965 21 R CA -0.772 55.266 56.100 -0.102 0.000 0.865 21 R CB 0.985 31.238 30.300 -0.078 0.000 1.174 21 R HN 0.666 nan 8.270 nan 0.000 0.455 22 W N 1.583 122.828 121.300 -0.091 0.000 2.751 22 W HA 0.327 4.987 4.660 0.000 0.000 0.442 22 W C -1.900 174.571 176.519 -0.080 0.000 0.975 22 W CA -1.115 56.189 57.345 -0.068 0.000 1.313 22 W CB 0.172 29.606 29.460 -0.043 0.000 1.410 22 W HN 0.440 nan 8.180 nan 0.000 0.636 23 Y N 1.489 121.939 120.300 0.250 0.000 2.570 23 Y HA 0.747 5.297 4.550 0.000 0.000 0.345 23 Y C -0.957 175.031 175.900 0.148 0.000 1.014 23 Y CA -0.670 57.450 58.100 0.035 0.000 1.063 23 Y CB 1.908 40.374 38.460 0.010 0.000 1.272 23 Y HN 0.712 nan 8.280 nan 0.000 0.477 24 A N 2.202 124.405 122.820 -1.029 0.000 2.517 24 A HA 0.636 4.956 4.320 0.000 0.000 0.297 24 A C -0.812 176.379 177.584 -0.654 0.000 1.050 24 A CA -0.248 51.459 52.037 -0.550 0.000 0.694 24 A CB 0.763 19.460 19.000 -0.505 0.000 1.277 24 A HN 1.220 nan 8.150 nan 0.000 0.400 25 G N 0.220 108.946 108.800 -0.122 0.000 2.507 25 G HA2 0.449 4.409 3.960 0.000 0.000 0.271 25 G HA3 0.449 4.409 3.960 0.000 0.000 0.271 25 G C 0.325 175.250 174.900 0.042 0.000 1.189 25 G CA -0.670 44.446 45.100 0.027 0.000 0.859 25 G HN 0.791 nan 8.290 nan 0.000 0.542 26 K N -0.076 120.360 120.400 0.060 0.000 2.640 26 K HA -0.053 4.267 4.320 0.000 0.000 0.193 26 K C 0.957 177.597 176.600 0.066 0.000 1.036 26 K CA 0.820 57.145 56.287 0.064 0.000 0.962 26 K CB 0.049 32.583 32.500 0.057 0.000 0.791 26 K HN 0.410 nan 8.250 nan 0.000 0.491 27 K N -0.902 119.548 120.400 0.083 0.000 2.517 27 K HA 0.114 4.434 4.320 0.000 0.000 0.210 27 K C 1.241 177.921 176.600 0.134 0.000 1.166 27 K CA -0.096 56.248 56.287 0.094 0.000 1.030 27 K CB 0.854 33.414 32.500 0.100 0.000 0.974 27 K HN -0.069 nan 8.250 nan 0.000 0.585 28 Q N -0.671 119.211 119.800 0.137 0.000 2.471 28 Q HA 0.159 4.499 4.340 0.000 0.000 0.259 28 Q C 1.375 177.485 176.000 0.183 0.000 0.850 28 Q CA 0.205 56.125 55.803 0.194 0.000 0.981 28 Q CB 0.129 28.970 28.738 0.173 0.000 1.180 28 Q HN 0.305 nan 8.270 nan 0.000 0.571 29 Y N 2.215 122.539 120.300 0.039 0.000 2.133 29 Y HA -0.404 4.146 4.550 0.000 0.000 0.279 29 Y C 2.588 178.505 175.900 0.027 0.000 1.209 29 Y CA 1.830 59.976 58.100 0.076 0.000 1.152 29 Y CB 0.212 38.659 38.460 -0.023 0.000 0.961 29 Y HN 0.101 nan 8.280 nan 0.000 0.512 30 R N -0.646 119.866 120.500 0.020 0.000 2.081 30 R HA -0.194 4.146 4.340 0.000 0.000 0.235 30 R C 1.928 178.153 176.300 -0.126 0.000 1.131 30 R CA 1.926 57.923 56.100 -0.171 0.000 0.960 30 R CB -0.339 29.744 30.300 -0.363 0.000 0.856 30 R HN 0.485 nan 8.270 nan 0.000 0.436 31 H N 0.023 119.170 119.070 0.129 0.000 2.448 31 H HA -0.014 4.542 4.556 0.000 0.000 0.292 31 H C 2.133 177.527 175.328 0.110 0.000 1.035 31 H CA 0.924 57.027 56.048 0.092 0.000 1.349 31 H CB -0.076 29.722 29.762 0.059 0.000 1.425 31 H HN 0.236 nan 8.280 nan 0.000 0.539 32 L N 0.273 121.650 121.223 0.256 0.000 2.275 32 L HA -0.129 4.211 4.340 0.000 0.000 0.215 32 L C 2.188 179.286 176.870 0.379 0.000 1.119 32 L CA 0.381 55.329 54.840 0.180 0.000 0.790 32 L CB -0.037 42.110 42.059 0.146 0.000 0.919 32 L HN 0.126 nan 8.230 nan 0.000 0.443 33 L N -1.037 120.444 121.223 0.429 0.000 2.286 33 L HA -0.027 4.313 4.340 0.000 0.000 0.203 33 L C 2.046 179.041 176.870 0.208 0.000 1.068 33 L CA 1.144 56.213 54.840 0.382 0.000 0.811 33 L CB -0.226 41.996 42.059 0.273 0.000 0.989 33 L HN 0.046 nan 8.230 nan 0.000 0.467 34 L N -0.333 120.980 121.223 0.150 0.000 2.013 34 L HA -0.274 4.066 4.340 0.000 0.000 0.212 34 L C 2.474 179.406 176.870 0.103 0.000 1.073 34 L CA 2.173 57.077 54.840 0.107 0.000 0.753 34 L CB -0.226 41.898 42.059 0.107 0.000 0.890 34 L HN 0.528 nan 8.230 nan 0.000 0.432 35 E N -0.204 120.063 120.200 0.111 0.000 2.017 35 E HA -0.334 4.016 4.350 0.000 0.000 0.193 35 E C 1.826 178.474 176.600 0.079 0.000 0.997 35 E CA 1.636 58.081 56.400 0.074 0.000 0.804 35 E CB -0.252 29.476 29.700 0.047 0.000 0.757 35 E HN 0.456 nan 8.360 nan 0.000 0.448 36 D N -0.263 120.206 120.400 0.114 0.000 2.292 36 D HA -0.221 4.419 4.640 0.000 0.000 0.205 36 D C 1.826 178.209 176.300 0.138 0.000 0.994 36 D CA 1.190 55.283 54.000 0.154 0.000 0.897 36 D CB 0.004 41.007 40.800 0.338 0.000 0.907 36 D HN 0.183 nan 8.370 nan 0.000 0.467 37 Q N 0.154 120.024 119.800 0.116 0.000 2.063 37 Q HA 0.044 4.384 4.340 0.000 0.000 0.194 37 Q C 2.065 178.100 176.000 0.059 0.000 0.974 37 Q CA 1.296 57.150 55.803 0.085 0.000 0.827 37 Q CB -0.166 28.617 28.738 0.075 0.000 0.902 37 Q HN 0.330 nan 8.270 nan 0.000 0.462 38 R N 0.168 120.699 120.500 0.052 0.000 2.316 38 R HA -0.123 4.217 4.340 0.000 0.000 0.232 38 R C 1.776 178.095 176.300 0.031 0.000 1.137 38 R CA 1.411 57.533 56.100 0.037 0.000 1.012 38 R CB -0.677 29.643 30.300 0.034 0.000 0.859 38 R HN 0.326 nan 8.270 nan 0.000 0.474 39 I N 0.859 121.452 120.570 0.038 0.000 2.270 39 I HA -0.102 4.069 4.170 0.000 0.000 0.239 39 I C 2.426 178.561 176.117 0.031 0.000 1.080 39 I CA 0.697 62.017 61.300 0.032 0.000 1.383 39 I CB -0.238 37.783 38.000 0.035 0.000 1.097 39 I HN 0.067 nan 8.210 nan 0.000 0.420 40 R N 0.882 121.406 120.500 0.040 0.000 2.249 40 R HA -0.115 4.225 4.340 0.000 0.000 0.230 40 R C 2.074 178.385 176.300 0.019 0.000 1.121 40 R CA 1.200 57.319 56.100 0.032 0.000 0.997 40 R CB -0.369 29.956 30.300 0.041 0.000 0.867 40 R HN 0.477 nan 8.270 nan 0.000 0.465 41 G N 0.316 109.128 108.800 0.020 0.000 2.486 41 G HA2 -0.144 3.816 3.960 0.000 0.000 0.210 41 G HA3 -0.144 3.816 3.960 0.000 0.000 0.210 41 G C 1.124 176.027 174.900 0.006 0.000 1.168 41 G CA -0.255 44.851 45.100 0.009 0.000 0.820 41 G HN 0.142 nan 8.290 nan 0.000 0.544 42 L N 0.808 122.038 121.223 0.012 0.000 2.465 42 L HA 0.340 4.680 4.340 0.000 0.000 0.224 42 L C 2.160 179.039 176.870 0.015 0.000 1.145 42 L CA 0.883 55.730 54.840 0.012 0.000 0.834 42 L CB -0.213 41.854 42.059 0.013 0.000 0.944 42 L HN 0.153 nan 8.230 nan 0.000 0.451 43 L N -1.743 119.491 121.223 0.017 0.000 2.354 43 L HA 0.028 4.368 4.340 0.000 0.000 0.212 43 L C 2.207 179.093 176.870 0.026 0.000 1.091 43 L CA 0.153 55.006 54.840 0.023 0.000 0.828 43 L CB -0.238 41.834 42.059 0.022 0.000 0.973 43 L HN 0.144 nan 8.230 nan 0.000 0.461 44 E N 1.038 121.245 120.200 0.012 0.000 2.085 44 E HA -0.173 4.177 4.350 0.000 0.000 0.194 44 E C 1.810 178.413 176.600 0.005 0.000 0.994 44 E CA 1.359 57.757 56.400 -0.004 0.000 0.801 44 E CB 0.172 29.851 29.700 -0.036 0.000 0.743 44 E HN 0.345 nan 8.360 nan 0.000 0.453 45 K N 0.434 120.838 120.400 0.007 0.000 1.997 45 K HA -0.022 4.298 4.320 0.000 0.000 0.219 45 K C 0.370 177.017 176.600 0.080 0.000 1.023 45 K CA 0.793 57.094 56.287 0.024 0.000 1.003 45 K CB -0.379 32.129 32.500 0.012 0.000 0.842 45 K HN 0.021 nan 8.250 nan 0.000 0.445 46 E N 1.651 121.884 120.200 0.056 0.000 1.909 46 E HA -0.026 4.324 4.350 0.000 0.000 0.253 46 E C -0.003 176.630 176.600 0.055 0.000 1.268 46 E CA 0.160 56.593 56.400 0.054 0.000 0.999 46 E CB 0.033 29.753 29.700 0.033 0.000 1.072 46 E HN 0.258 nan 8.360 nan 0.000 0.428 47 L N 2.030 123.300 121.223 0.077 0.000 2.312 47 L HA -0.114 4.226 4.340 0.000 0.000 0.517 47 L C 0.566 177.496 176.870 0.100 0.000 0.768 47 L CA 0.359 55.237 54.840 0.064 0.000 2.062 47 L CB -1.083 41.009 42.059 0.055 0.000 1.430 47 L HN 0.432 nan 8.230 nan 0.000 0.437 48 Y N 1.392 121.683 120.300 -0.015 0.000 2.207 48 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 48 Y C 2.243 178.131 175.900 -0.020 0.000 1.156 48 Y CA 2.255 60.342 58.100 -0.022 0.000 1.182 48 Y CB -0.672 37.773 38.460 -0.026 0.000 0.979 48 Y HN 0.272 nan 8.280 nan 0.000 0.521 49 S N 0.201 115.783 115.700 -0.197 0.000 2.419 49 S HA -0.188 4.282 4.470 0.000 0.000 0.235 49 S C 2.205 176.697 174.600 -0.179 0.000 1.019 49 S CA 1.015 59.046 58.200 -0.282 0.000 0.982 49 S CB -0.655 62.456 63.200 -0.149 0.000 0.789 49 S HN 0.655 nan 8.310 nan 0.000 0.490 50 A N 0.432 123.201 122.820 -0.086 0.000 1.975 50 A HA 0.460 4.780 4.320 0.000 0.000 0.215 50 A C 1.489 179.049 177.584 -0.039 0.000 1.170 50 A CA 0.858 52.867 52.037 -0.046 0.000 0.656 50 A CB -0.683 18.312 19.000 -0.008 0.000 0.821 50 A HN 1.058 nan 8.150 nan 0.000 0.449 51 G N 0.300 109.089 108.800 -0.019 0.000 2.638 51 G HA2 -0.086 3.874 3.960 0.000 0.000 0.269 51 G HA3 -0.086 3.874 3.960 0.000 0.000 0.269 51 G C -0.043 174.886 174.900 0.048 0.000 1.141 51 G CA -0.156 44.958 45.100 0.024 0.000 1.081 51 G HN 1.446 nan 8.290 nan 0.000 0.527 52 L N -1.460 119.804 121.223 0.069 0.000 2.584 52 L HA 0.545 4.885 4.340 0.000 0.000 0.272 52 L C 1.100 177.986 176.870 0.028 0.000 1.195 52 L CA 0.382 55.250 54.840 0.047 0.000 0.920 52 L CB 0.666 42.750 42.059 0.041 0.000 1.173 52 L HN 0.628 nan 8.230 nan 0.000 0.489 53 A N 4.539 127.374 122.820 0.025 0.000 2.500 53 A HA 0.437 4.757 4.320 0.000 0.000 0.267 53 A C 0.603 178.172 177.584 -0.024 0.000 1.290 53 A CA -0.344 51.698 52.037 0.009 0.000 0.928 53 A CB -0.016 19.003 19.000 0.032 0.000 1.066 53 A HN 0.914 nan 8.150 nan 0.000 0.516 54 R N -1.890 118.569 120.500 -0.069 0.000 4.498 54 R HA 0.151 4.491 4.340 0.000 0.000 0.244 54 R C -1.401 174.788 176.300 -0.185 0.000 0.975 54 R CA -0.275 55.728 56.100 -0.161 0.000 1.233 54 R CB 0.663 30.774 30.300 -0.314 0.000 1.221 54 R HN 0.010 nan 8.270 nan 0.000 0.619 55 V N 1.352 121.194 119.914 -0.120 0.000 3.043 55 V HA 0.104 4.224 4.120 0.000 0.000 0.357 55 V C 0.166 176.227 176.094 -0.055 0.000 1.372 55 V CA -0.247 62.013 62.300 -0.067 0.000 1.214 55 V CB 0.013 31.829 31.823 -0.012 0.000 1.224 55 V HN 0.755 nan 8.190 nan 0.000 0.507 56 D N 1.649 121.966 120.400 -0.139 0.000 2.973 56 D HA -0.091 4.550 4.640 0.000 0.000 0.214 56 D C -0.337 175.991 176.300 0.048 0.000 1.079 56 D CA 1.408 55.376 54.000 -0.054 0.000 0.797 56 D CB 0.337 41.054 40.800 -0.138 0.000 1.168 56 D HN 0.388 nan 8.370 nan 0.000 0.515 57 I N 2.433 123.074 120.570 0.118 0.000 2.865 57 I HA 0.410 4.580 4.170 0.000 0.000 0.302 57 I C -0.248 175.998 176.117 0.215 0.000 1.140 57 I CA -0.854 60.538 61.300 0.153 0.000 1.021 57 I CB 2.218 40.326 38.000 0.180 0.000 1.233 57 I HN 0.407 nan 8.210 nan 0.000 0.427 58 E N 4.042 124.336 120.200 0.156 0.000 2.366 58 E HA 0.655 5.005 4.350 0.000 0.000 0.278 58 E C -1.447 175.168 176.600 0.026 0.000 0.923 58 E CA -1.025 55.474 56.400 0.165 0.000 0.761 58 E CB 3.307 33.077 29.700 0.117 0.000 1.231 58 E HN 0.424 nan 8.360 nan 0.000 0.443 59 R N 0.380 120.878 120.500 -0.004 0.000 2.629 59 R HA 0.571 4.911 4.340 0.000 0.000 0.266 59 R C -0.494 175.779 176.300 -0.044 0.000 1.051 59 R CA -0.340 55.682 56.100 -0.129 0.000 0.895 59 R CB 1.687 31.742 30.300 -0.408 0.000 1.246 59 R HN 0.592 nan 8.270 nan 0.000 0.459 60 A N 0.750 123.541 122.820 -0.049 0.000 2.026 60 A HA 0.694 5.014 4.320 0.000 0.000 0.198 60 A C -0.111 177.458 177.584 -0.026 0.000 1.390 60 A CA 0.745 52.774 52.037 -0.013 0.000 0.915 60 A CB 0.775 19.768 19.000 -0.011 0.000 0.974 60 A HN 0.777 nan 8.150 nan 0.000 0.477 61 A N -0.227 122.561 122.820 -0.054 0.000 1.818 61 A HA 0.472 4.792 4.320 0.000 0.000 0.267 61 A C -0.684 176.866 177.584 -0.056 0.000 0.972 61 A CA -0.005 52.002 52.037 -0.050 0.000 0.890 61 A CB -0.835 18.151 19.000 -0.023 0.000 0.973 61 A HN 0.642 nan 8.150 nan 0.000 0.332 62 D N 0.538 120.894 120.400 -0.074 0.000 2.809 62 D HA -0.152 4.488 4.640 0.000 0.000 0.234 62 D C 0.235 176.497 176.300 -0.064 0.000 1.111 62 D CA 1.890 55.852 54.000 -0.063 0.000 0.726 62 D CB -1.019 39.756 40.800 -0.042 0.000 1.089 62 D HN 1.145 nan 8.370 nan 0.000 0.436 63 N N -1.863 116.786 118.700 -0.085 0.000 3.522 63 N HA 0.700 5.440 4.740 0.000 0.000 0.328 63 N C -1.420 174.034 175.510 -0.094 0.000 1.623 63 N CA -0.607 52.400 53.050 -0.072 0.000 0.812 63 N CB 1.528 39.982 38.487 -0.055 0.000 2.008 63 N HN -0.013 nan 8.380 nan 0.000 0.601 64 V N -1.131 118.742 119.914 -0.068 0.000 3.023 64 V HA 0.668 4.788 4.120 0.000 0.000 0.294 64 V C -0.701 175.378 176.094 -0.026 0.000 1.324 64 V CA -0.393 61.869 62.300 -0.063 0.000 0.979 64 V CB 1.535 33.330 31.823 -0.047 0.000 1.093 64 V HN 1.073 nan 8.190 nan 0.000 0.434 65 A N 3.082 125.898 122.820 -0.007 0.000 2.676 65 A HA 0.590 4.911 4.320 0.000 0.000 0.297 65 A C 0.103 177.714 177.584 0.044 0.000 1.132 65 A CA -0.241 51.810 52.037 0.023 0.000 0.972 65 A CB 0.169 19.192 19.000 0.037 0.000 1.197 65 A HN 0.809 nan 8.150 nan 0.000 0.524 66 V N 1.162 121.097 119.914 0.034 0.000 2.726 66 V HA 0.055 4.175 4.120 0.000 0.000 0.304 66 V C 0.523 176.654 176.094 0.062 0.000 1.115 66 V CA 1.357 63.683 62.300 0.044 0.000 1.264 66 V CB 0.512 32.353 31.823 0.031 0.000 0.867 66 V HN 0.539 nan 8.190 nan 0.000 0.498 67 T N 4.057 118.660 114.554 0.081 0.000 3.198 67 T HA 0.181 4.531 4.350 0.000 0.000 0.352 67 T C -0.295 174.508 174.700 0.171 0.000 1.197 67 T CA -0.413 61.774 62.100 0.146 0.000 1.427 67 T CB 0.843 69.849 68.868 0.229 0.000 0.983 67 T HN 0.314 nan 8.240 nan 0.000 0.560 68 V N 4.634 124.615 119.914 0.112 0.000 2.304 68 V HA 0.017 4.137 4.120 0.000 0.000 0.239 68 V C 0.976 177.171 176.094 0.168 0.000 1.201 68 V CA -0.087 62.263 62.300 0.083 0.000 1.254 68 V CB -1.607 30.249 31.823 0.056 0.000 1.335 68 V HN 0.809 nan 8.190 nan 0.000 0.491 69 H N 2.306 121.389 119.070 0.022 0.000 2.948 69 H HA 0.389 4.945 4.556 0.000 0.000 0.351 69 H C -0.295 175.040 175.328 0.011 0.000 1.079 69 H CA -0.486 55.571 56.048 0.016 0.000 1.407 69 H CB 0.841 30.613 29.762 0.017 0.000 1.373 69 H HN 0.405 nan 8.280 nan 0.000 0.605 70 V N 1.174 121.165 119.914 0.128 0.000 2.823 70 V HA 0.115 4.235 4.120 0.000 0.000 0.296 70 V C 0.423 176.537 176.094 0.034 0.000 1.250 70 V CA -0.492 61.847 62.300 0.065 0.000 0.939 70 V CB 1.673 33.521 31.823 0.042 0.000 1.062 70 V HN 0.952 nan 8.190 nan 0.000 0.433 71 A N 3.392 126.225 122.820 0.021 0.000 2.209 71 A HA 0.050 4.371 4.320 0.000 0.000 0.212 71 A C 1.022 178.603 177.584 -0.004 0.000 1.158 71 A CA 1.261 53.300 52.037 0.004 0.000 0.742 71 A CB -0.033 18.967 19.000 -0.000 0.000 0.790 71 A HN 0.683 nan 8.150 nan 0.000 0.472 72 K N 0.359 120.756 120.400 -0.004 0.000 2.701 72 K HA 0.250 4.570 4.320 0.000 0.000 0.212 72 K C -2.457 174.138 176.600 -0.009 0.000 1.035 72 K CA -1.924 54.356 56.287 -0.013 0.000 1.048 72 K CB 1.749 34.234 32.500 -0.025 0.000 1.234 72 K HN 0.052 nan 8.250 nan 0.000 0.540 73 P HA -0.090 nan 4.420 nan 0.000 0.206 73 P C 1.038 178.334 177.300 -0.007 0.000 1.085 73 P CA 1.599 64.699 63.100 -0.001 0.000 0.746 73 P CB -0.003 31.696 31.700 -0.001 0.000 0.586 74 G N -0.377 108.418 108.800 -0.007 0.000 2.952 74 G HA2 -0.397 3.563 3.960 0.000 0.000 0.346 74 G HA3 -0.397 3.563 3.960 0.000 0.000 0.346 74 G C 1.390 176.285 174.900 -0.009 0.000 1.191 74 G CA 1.559 46.653 45.100 -0.010 0.000 0.961 74 G HN 0.334 nan 8.290 nan 0.000 0.588 75 V N 2.943 122.848 119.914 -0.014 0.000 3.099 75 V HA -0.165 3.955 4.120 0.000 0.000 0.269 75 V C 3.022 179.113 176.094 -0.005 0.000 1.150 75 V CA 2.464 64.757 62.300 -0.013 0.000 1.165 75 V CB -1.074 30.735 31.823 -0.024 0.000 0.756 75 V HN 1.125 nan 8.190 nan 0.000 0.527 76 V N -1.408 118.506 119.914 -0.001 0.000 2.270 76 V HA -0.148 3.972 4.120 0.000 0.000 0.245 76 V C 1.931 178.029 176.094 0.007 0.000 1.043 76 V CA 2.061 64.366 62.300 0.007 0.000 1.014 76 V CB -0.533 31.297 31.823 0.012 0.000 0.645 76 V HN 0.437 nan 8.190 nan 0.000 0.447 77 I N -0.016 120.557 120.570 0.004 0.000 3.039 77 I HA 0.599 4.770 4.170 0.000 0.000 0.270 77 I C 1.493 177.611 176.117 0.001 0.000 1.150 77 I CA 0.939 62.241 61.300 0.003 0.000 1.448 77 I CB 0.263 38.265 38.000 0.002 0.000 1.197 77 I HN 0.649 nan 8.210 nan 0.000 0.450 78 G N 2.213 111.012 108.800 -0.002 0.000 2.408 78 G HA2 -0.156 3.804 3.960 0.000 0.000 0.204 78 G HA3 -0.156 3.804 3.960 0.000 0.000 0.204 78 G C -0.225 174.673 174.900 -0.004 0.000 1.186 78 G CA -0.213 44.885 45.100 -0.003 0.000 1.139 78 G HN 0.370 nan 8.290 nan 0.000 0.563 79 R N 0.468 120.966 120.500 -0.004 0.000 3.220 79 R HA 0.641 4.981 4.340 0.000 0.000 0.324 79 R C 0.959 177.257 176.300 -0.003 0.000 1.283 79 R CA 0.491 56.589 56.100 -0.004 0.000 1.387 79 R CB 0.520 30.817 30.300 -0.005 0.000 1.413 79 R HN 2.214 nan 8.270 nan 0.000 0.610 80 G N -0.326 108.472 108.800 -0.003 0.000 4.077 80 G HA2 0.018 3.978 3.960 0.000 0.000 0.199 80 G HA3 0.018 3.978 3.960 0.000 0.000 0.199 80 G C 0.536 175.435 174.900 -0.001 0.000 1.302 80 G CA -0.190 44.909 45.100 -0.002 0.000 0.918 80 G HN 0.850 nan 8.290 nan 0.000 0.369 81 G N 0.157 108.956 108.800 -0.001 0.000 2.925 81 G HA2 0.280 4.240 3.960 0.000 0.000 0.224 81 G HA3 0.280 4.240 3.960 0.000 0.000 0.224 81 G C 0.378 175.279 174.900 0.001 0.000 1.015 81 G CA 0.984 46.084 45.100 0.000 0.000 1.026 81 G HN 0.591 nan 8.290 nan 0.000 0.608 82 E N 0.359 120.559 120.200 0.000 0.000 2.060 82 E HA 0.147 4.497 4.350 0.000 0.000 0.189 82 E C 2.197 178.798 176.600 0.002 0.000 0.974 82 E CA 0.937 57.338 56.400 0.001 0.000 0.808 82 E CB -0.060 29.640 29.700 -0.000 0.000 0.768 82 E HN 0.314 nan 8.360 nan 0.000 0.453 83 R N 1.425 121.926 120.500 0.002 0.000 2.096 83 R HA -0.067 4.274 4.340 0.000 0.000 0.229 83 R C 2.236 178.540 176.300 0.005 0.000 1.134 83 R CA 1.654 57.756 56.100 0.004 0.000 0.917 83 R CB -1.051 29.251 30.300 0.003 0.000 0.832 83 R HN 0.316 nan 8.270 nan 0.000 0.430 84 I N 0.112 120.686 120.570 0.006 0.000 2.236 84 I HA -0.365 3.805 4.170 0.000 0.000 0.249 84 I C 2.127 178.248 176.117 0.006 0.000 1.102 84 I CA 1.667 62.971 61.300 0.007 0.000 1.365 84 I CB -0.105 37.899 38.000 0.007 0.000 1.051 84 I HN 0.205 nan 8.210 nan 0.000 0.420 85 R N 0.404 120.907 120.500 0.004 0.000 2.057 85 R HA -0.117 4.223 4.340 0.000 0.000 0.229 85 R C 2.178 178.480 176.300 0.003 0.000 1.136 85 R CA 2.096 58.197 56.100 0.003 0.000 0.952 85 R CB -0.821 29.480 30.300 0.002 0.000 0.848 85 R HN 0.507 nan 8.270 nan 0.000 0.430 86 V N -1.249 118.667 119.914 0.003 0.000 2.759 86 V HA -0.048 4.072 4.120 0.000 0.000 0.256 86 V C 1.841 177.938 176.094 0.005 0.000 1.080 86 V CA 1.460 63.763 62.300 0.003 0.000 1.101 86 V CB -0.532 31.293 31.823 0.003 0.000 0.698 86 V HN 0.196 nan 8.190 nan 0.000 0.477 87 L N -0.570 120.656 121.223 0.006 0.000 2.249 87 L HA 0.164 4.504 4.340 0.000 0.000 0.207 87 L C 2.854 179.729 176.870 0.008 0.000 1.090 87 L CA 0.839 55.684 54.840 0.009 0.000 0.802 87 L CB -0.315 41.750 42.059 0.011 0.000 0.947 87 L HN 0.169 nan 8.230 nan 0.000 0.453 88 R N -0.242 120.262 120.500 0.006 0.000 2.316 88 R HA -0.129 4.212 4.340 0.000 0.000 0.202 88 R C 1.745 178.046 176.300 0.002 0.000 1.029 88 R CA 0.412 56.514 56.100 0.005 0.000 1.018 88 R CB 0.090 30.393 30.300 0.004 0.000 0.888 88 R HN 0.236 nan 8.270 nan 0.000 0.471 89 E N 0.848 121.050 120.200 0.003 0.000 2.086 89 E HA -0.106 4.244 4.350 0.000 0.000 0.190 89 E C 1.462 178.063 176.600 0.001 0.000 0.975 89 E CA 0.942 57.343 56.400 0.001 0.000 0.813 89 E CB 0.294 29.995 29.700 0.001 0.000 0.768 89 E HN 0.092 nan 8.360 nan 0.000 0.457 90 E N 0.371 120.573 120.200 0.003 0.000 2.152 90 E HA -0.108 4.242 4.350 0.000 0.000 0.192 90 E C 2.204 178.806 176.600 0.004 0.000 0.983 90 E CA 0.500 56.902 56.400 0.004 0.000 0.818 90 E CB -0.174 29.530 29.700 0.007 0.000 0.758 90 E HN 0.368 nan 8.360 nan 0.000 0.467 91 L N 0.281 121.506 121.223 0.003 0.000 2.042 91 L HA -0.129 4.211 4.340 0.000 0.000 0.210 91 L C 1.979 178.848 176.870 -0.003 0.000 1.076 91 L CA 1.401 56.242 54.840 0.002 0.000 0.749 91 L CB -0.323 41.737 42.059 0.002 0.000 0.893 91 L HN 0.015 nan 8.230 nan 0.000 0.432 92 A N -1.386 121.432 122.820 -0.004 0.000 2.460 92 A HA 0.082 4.402 4.320 0.000 0.000 0.258 92 A C 1.572 179.152 177.584 -0.006 0.000 1.300 92 A CA -0.070 51.963 52.037 -0.008 0.000 0.913 92 A CB -0.018 18.976 19.000 -0.009 0.000 1.031 92 A HN 0.036 nan 8.150 nan 0.000 0.512 93 K N -0.081 120.317 120.400 -0.003 0.000 2.417 93 K HA 0.224 4.544 4.320 0.000 0.000 0.196 93 K C 0.606 177.204 176.600 -0.002 0.000 1.023 93 K CA 0.583 56.868 56.287 -0.002 0.000 1.122 93 K CB -0.031 32.469 32.500 0.000 0.000 0.850 93 K HN 0.474 nan 8.250 nan 0.000 0.521 94 L N -5.453 115.768 121.223 -0.003 0.000 4.117 94 L HA 0.351 4.691 4.340 0.000 0.000 0.403 94 L C -0.292 176.574 176.870 -0.006 0.000 1.051 94 L CA -0.253 54.585 54.840 -0.002 0.000 1.521 94 L CB 0.045 42.105 42.059 0.002 0.000 1.894 94 L HN -0.272 nan 8.230 nan 0.000 0.632 95 T N 1.872 116.421 114.554 -0.009 0.000 2.874 95 T HA 0.606 4.956 4.350 0.000 0.000 0.321 95 T C 0.935 175.624 174.700 -0.020 0.000 1.075 95 T CA -0.029 62.062 62.100 -0.015 0.000 0.966 95 T CB 1.256 70.114 68.868 -0.017 0.000 1.001 95 T HN 0.354 nan 8.240 nan 0.000 0.476 96 G N 3.488 112.275 108.800 -0.022 0.000 3.356 96 G HA2 0.132 4.092 3.960 0.000 0.000 0.239 96 G HA3 0.132 4.092 3.960 0.000 0.000 0.239 96 G C 0.238 175.122 174.900 -0.028 0.000 1.252 96 G CA 0.009 45.095 45.100 -0.023 0.000 1.611 96 G HN 0.455 nan 8.290 nan 0.000 0.580 97 K N -0.079 120.303 120.400 -0.031 0.000 2.340 97 K HA 0.207 4.527 4.320 0.000 0.000 0.244 97 K C -0.380 176.202 176.600 -0.031 0.000 0.973 97 K CA -1.050 55.214 56.287 -0.037 0.000 0.828 97 K CB 1.245 33.713 32.500 -0.053 0.000 1.226 97 K HN -0.061 nan 8.250 nan 0.000 0.437 98 N N 2.536 121.217 118.700 -0.032 0.000 2.416 98 N HA -0.024 4.716 4.740 0.000 0.000 0.291 98 N C -0.489 175.006 175.510 -0.025 0.000 1.257 98 N CA 0.085 53.120 53.050 -0.025 0.000 1.043 98 N CB 0.028 38.500 38.487 -0.025 0.000 1.441 98 N HN 0.368 nan 8.380 nan 0.000 0.490 99 V N 1.568 121.470 119.914 -0.020 0.000 2.341 99 V HA 0.472 4.592 4.120 0.000 0.000 0.248 99 V C 0.617 176.706 176.094 -0.009 0.000 1.107 99 V CA -1.085 61.205 62.300 -0.016 0.000 1.069 99 V CB -0.488 31.328 31.823 -0.012 0.000 1.177 99 V HN 0.447 nan 8.190 nan 0.000 0.492 100 A N 6.143 128.958 122.820 -0.008 0.000 2.312 100 A HA 0.889 5.209 4.320 0.000 0.000 0.326 100 A C -0.555 177.033 177.584 0.007 0.000 1.172 100 A CA -0.722 51.315 52.037 -0.001 0.000 0.821 100 A CB 1.478 20.477 19.000 -0.002 0.000 1.166 100 A HN 1.254 nan 8.150 nan 0.000 0.493 101 L N 2.082 123.313 121.223 0.013 0.000 2.303 101 L HA 0.701 5.041 4.340 0.000 0.000 0.256 101 L C -0.785 176.101 176.870 0.027 0.000 1.034 101 L CA -0.827 54.026 54.840 0.022 0.000 0.832 101 L CB 2.100 44.171 42.059 0.021 0.000 1.403 101 L HN 0.801 nan 8.230 nan 0.000 0.419 102 N N -0.036 118.688 118.700 0.040 0.000 3.439 102 N HA 0.761 5.501 4.740 0.000 0.000 0.343 102 N C -1.721 173.820 175.510 0.051 0.000 1.597 102 N CA -0.235 52.840 53.050 0.042 0.000 0.733 102 N CB 2.060 40.576 38.487 0.049 0.000 1.973 102 N HN 0.404 nan 8.380 nan 0.000 0.646 103 V N 0.302 120.245 119.914 0.048 0.000 3.242 103 V HA 0.460 4.580 4.120 0.000 0.000 0.298 103 V C -1.439 174.667 176.094 0.021 0.000 1.352 103 V CA -0.695 61.634 62.300 0.049 0.000 1.052 103 V CB 2.591 34.430 31.823 0.026 0.000 1.101 103 V HN 0.457 nan 8.190 nan 0.000 0.446 104 Q N 1.485 121.292 119.800 0.012 0.000 2.313 104 Q HA 0.387 4.728 4.340 0.000 0.000 0.255 104 Q C -1.130 174.846 176.000 -0.040 0.000 0.944 104 Q CA -0.327 55.432 55.803 -0.074 0.000 0.881 104 Q CB 2.719 31.279 28.738 -0.297 0.000 1.375 104 Q HN 0.915 nan 8.270 nan 0.000 0.422 105 E N 0.977 121.151 120.200 -0.044 0.000 2.319 105 E HA 0.562 4.913 4.350 0.000 0.000 0.268 105 E C -0.818 175.764 176.600 -0.032 0.000 1.050 105 E CA -0.581 55.804 56.400 -0.024 0.000 0.878 105 E CB 1.326 31.014 29.700 -0.021 0.000 1.066 105 E HN 0.249 nan 8.360 nan 0.000 0.406 106 V N 3.379 123.285 119.914 -0.014 0.000 2.459 106 V HA 0.078 4.198 4.120 0.000 0.000 0.295 106 V C -0.273 175.812 176.094 -0.014 0.000 1.029 106 V CA -0.772 61.521 62.300 -0.012 0.000 0.874 106 V CB 1.520 33.346 31.823 0.004 0.000 0.985 106 V HN 0.688 nan 8.190 nan 0.000 0.438 107 Q N 2.815 122.605 119.800 -0.016 0.000 2.307 107 Q HA 0.230 4.570 4.340 0.000 0.000 0.216 107 Q C 0.291 176.284 176.000 -0.013 0.000 0.931 107 Q CA 0.317 56.111 55.803 -0.015 0.000 0.953 107 Q CB -0.427 28.302 28.738 -0.017 0.000 1.006 107 Q HN 0.637 nan 8.270 nan 0.000 0.472 108 N N -0.510 118.184 118.700 -0.011 0.000 5.326 108 N HA -0.033 4.707 4.740 0.000 0.000 0.147 108 N C -2.612 172.893 175.510 -0.009 0.000 1.192 108 N CA -0.234 52.810 53.050 -0.010 0.000 1.002 108 N CB 0.868 39.349 38.487 -0.010 0.000 1.610 108 N HN -0.097 nan 8.380 nan 0.000 1.009 109 P HA -0.132 nan 4.420 nan 0.000 0.219 109 P C 0.793 178.086 177.300 -0.012 0.000 1.146 109 P CA 1.045 64.139 63.100 -0.010 0.000 0.808 109 P CB 0.474 32.165 31.700 -0.016 0.000 0.779 110 N N 0.713 119.405 118.700 -0.013 0.000 2.106 110 N HA -0.060 4.680 4.740 0.000 0.000 0.188 110 N C 1.853 177.359 175.510 -0.007 0.000 1.029 110 N CA 0.935 53.977 53.050 -0.013 0.000 0.848 110 N CB -0.915 37.564 38.487 -0.012 0.000 1.007 110 N HN 0.250 nan 8.380 nan 0.000 0.423 111 L N 0.682 121.903 121.223 -0.004 0.000 2.721 111 L HA 0.028 4.368 4.340 0.000 0.000 0.241 111 L C 0.699 177.570 176.870 0.002 0.000 1.168 111 L CA 0.347 55.187 54.840 -0.000 0.000 0.866 111 L CB -0.389 41.667 42.059 -0.005 0.000 0.996 111 L HN -0.002 nan 8.230 nan 0.000 0.451 112 S N -0.369 115.330 115.700 -0.001 0.000 2.406 112 S HA 0.506 4.976 4.470 0.000 0.000 0.224 112 S C 1.115 175.704 174.600 -0.018 0.000 1.426 112 S CA -0.116 58.084 58.200 -0.001 0.000 1.179 112 S CB 1.166 64.371 63.200 0.009 0.000 1.042 112 S HN 0.293 nan 8.310 nan 0.000 0.479 113 A N 6.914 129.717 122.820 -0.027 0.000 1.894 113 A HA -0.072 4.248 4.320 0.000 0.000 0.220 113 A C -0.569 176.962 177.584 -0.088 0.000 1.237 113 A CA 2.144 54.145 52.037 -0.059 0.000 0.660 113 A CB -2.046 16.903 19.000 -0.085 0.000 0.835 113 A HN 0.643 nan 8.150 nan 0.000 0.461 114 P HA -0.193 nan 4.420 nan 0.000 0.218 114 P C 1.286 178.542 177.300 -0.073 0.000 1.147 114 P CA 1.255 64.290 63.100 -0.108 0.000 0.827 114 P CB -0.123 31.531 31.700 -0.078 0.000 0.778 115 L N -1.836 119.359 121.223 -0.046 0.000 2.062 115 L HA -0.077 4.264 4.340 0.000 0.000 0.202 115 L C 2.322 179.169 176.870 -0.039 0.000 1.079 115 L CA 0.921 55.744 54.840 -0.030 0.000 0.755 115 L CB -1.383 40.664 42.059 -0.018 0.000 0.913 115 L HN -0.220 nan 8.230 nan 0.000 0.445 116 V N 0.866 120.756 119.914 -0.040 0.000 2.428 116 V HA -0.373 3.747 4.120 0.000 0.000 0.255 116 V C 2.735 178.801 176.094 -0.046 0.000 1.080 116 V CA 1.930 64.206 62.300 -0.040 0.000 1.083 116 V CB -1.345 30.459 31.823 -0.032 0.000 0.665 116 V HN 0.516 nan 8.190 nan 0.000 0.461 117 A N -0.537 122.245 122.820 -0.063 0.000 1.832 117 A HA -0.262 4.058 4.320 0.000 0.000 0.214 117 A C 2.198 179.738 177.584 -0.074 0.000 1.200 117 A CA 1.843 53.834 52.037 -0.076 0.000 0.610 117 A CB -0.556 18.369 19.000 -0.124 0.000 0.842 117 A HN 0.582 nan 8.150 nan 0.000 0.444 118 Q N -0.928 118.831 119.800 -0.069 0.000 2.226 118 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 118 Q C 2.242 178.236 176.000 -0.010 0.000 0.975 118 Q CA 1.312 57.096 55.803 -0.032 0.000 0.866 118 Q CB -0.205 28.556 28.738 0.038 0.000 0.915 118 Q HN 0.689 nan 8.270 nan 0.000 0.440 119 R N 0.536 121.018 120.500 -0.030 0.000 2.096 119 R HA -0.172 4.168 4.340 0.000 0.000 0.229 119 R C 2.124 178.389 176.300 -0.059 0.000 1.134 119 R CA 1.858 57.931 56.100 -0.046 0.000 0.917 119 R CB -0.385 29.882 30.300 -0.055 0.000 0.832 119 R HN 0.072 nan 8.270 nan 0.000 0.430 120 V N 1.395 121.275 119.914 -0.057 0.000 2.237 120 V HA -0.240 3.880 4.120 0.000 0.000 0.245 120 V C 2.562 178.639 176.094 -0.027 0.000 1.046 120 V CA 2.021 64.288 62.300 -0.054 0.000 1.007 120 V CB -1.085 30.720 31.823 -0.030 0.000 0.638 120 V HN 0.657 nan 8.190 nan 0.000 0.445 121 A N -0.781 122.025 122.820 -0.023 0.000 2.054 121 A HA -0.325 3.995 4.320 0.000 0.000 0.223 121 A C 2.169 179.752 177.584 -0.001 0.000 1.169 121 A CA 2.371 54.395 52.037 -0.021 0.000 0.655 121 A CB -0.493 18.461 19.000 -0.076 0.000 0.812 121 A HN 0.704 nan 8.150 nan 0.000 0.462 122 E N -0.962 119.242 120.200 0.006 0.000 2.030 122 E HA -0.151 4.199 4.350 0.000 0.000 0.189 122 E C 2.264 178.891 176.600 0.046 0.000 0.974 122 E CA 0.924 57.346 56.400 0.036 0.000 0.807 122 E CB -0.216 29.508 29.700 0.040 0.000 0.771 122 E HN 0.752 nan 8.360 nan 0.000 0.451 123 Q N 0.561 120.357 119.800 -0.006 0.000 2.217 123 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 123 Q C 2.170 178.301 176.000 0.218 0.000 0.988 123 Q CA 1.155 56.956 55.803 -0.002 0.000 0.878 123 Q CB -0.216 28.324 28.738 -0.331 0.000 0.909 123 Q HN 0.368 nan 8.270 nan 0.000 0.424 124 I N 0.859 121.504 120.570 0.125 0.000 2.113 124 I HA -0.291 3.879 4.170 0.000 0.000 0.238 124 I C 2.019 178.212 176.117 0.127 0.000 1.070 124 I CA 1.425 62.812 61.300 0.145 0.000 1.332 124 I CB -0.363 37.694 38.000 0.095 0.000 1.044 124 I HN 0.253 nan 8.210 nan 0.000 0.402 125 E N 0.603 120.849 120.200 0.076 0.000 2.233 125 E HA -0.262 4.088 4.350 0.000 0.000 0.199 125 E C 1.963 178.591 176.600 0.048 0.000 1.004 125 E CA 1.075 57.493 56.400 0.030 0.000 0.819 125 E CB -0.232 29.481 29.700 0.022 0.000 0.738 125 E HN 0.480 nan 8.360 nan 0.000 0.478 126 R N 0.531 121.111 120.500 0.132 0.000 2.313 126 R HA 0.109 4.449 4.340 0.000 0.000 0.199 126 R C -0.439 175.883 176.300 0.037 0.000 0.958 126 R CA -0.138 56.045 56.100 0.138 0.000 1.047 126 R CB 0.084 30.583 30.300 0.332 0.000 0.955 126 R HN -0.067 nan 8.270 nan 0.000 0.481 127 R N -0.445 120.099 120.500 0.074 0.000 1.558 127 R HA -0.186 4.154 4.340 0.000 0.000 0.397 127 R C -1.324 174.909 176.300 -0.112 0.000 1.289 127 R CA 0.615 56.719 56.100 0.006 0.000 1.129 127 R CB -1.326 28.932 30.300 -0.070 0.000 3.317 127 R HN 0.103 nan 8.270 nan 0.000 0.487 128 F N -0.034 119.941 119.950 0.043 0.000 2.745 128 F HA 0.598 5.125 4.527 0.000 0.000 0.316 128 F C -0.053 175.770 175.800 0.038 0.000 1.155 128 F CA -0.483 57.537 58.000 0.034 0.000 0.937 128 F CB 1.390 40.407 39.000 0.027 0.000 1.361 128 F HN 0.465 nan 8.300 nan 0.000 0.472 129 A N 1.382 124.401 122.820 0.333 0.000 2.981 129 A HA 0.381 4.701 4.320 0.000 0.000 0.280 129 A C 0.906 178.582 177.584 0.153 0.000 1.797 129 A CA -0.044 52.104 52.037 0.184 0.000 1.456 129 A CB -1.200 17.895 19.000 0.157 0.000 1.057 129 A HN 0.649 nan 8.150 nan 0.000 0.602 130 V N 1.688 121.688 119.914 0.143 0.000 2.613 130 V HA -0.308 3.812 4.120 0.000 0.000 0.259 130 V C 2.560 178.705 176.094 0.084 0.000 1.099 130 V CA 2.525 64.893 62.300 0.113 0.000 1.115 130 V CB -1.067 30.823 31.823 0.111 0.000 0.686 130 V HN 0.872 nan 8.190 nan 0.000 0.481 131 R N 0.462 121.010 120.500 0.080 0.000 2.048 131 R HA 0.014 4.354 4.340 0.000 0.000 0.224 131 R C 2.540 178.872 176.300 0.054 0.000 1.163 131 R CA 1.416 57.556 56.100 0.066 0.000 0.956 131 R CB -0.585 29.753 30.300 0.063 0.000 0.849 131 R HN 0.361 nan 8.270 nan 0.000 0.435 132 R N 0.054 120.590 120.500 0.060 0.000 2.105 132 R HA -0.141 4.199 4.340 0.000 0.000 0.239 132 R C 1.917 178.233 176.300 0.027 0.000 1.135 132 R CA 1.639 57.768 56.100 0.048 0.000 0.967 132 R CB -0.410 29.930 30.300 0.066 0.000 0.861 132 R HN 0.335 nan 8.270 nan 0.000 0.442 133 A N 1.218 124.056 122.820 0.031 0.000 1.873 133 A HA -0.185 4.135 4.320 0.000 0.000 0.218 133 A C 2.159 179.731 177.584 -0.020 0.000 1.193 133 A CA 1.747 53.773 52.037 -0.018 0.000 0.629 133 A CB -0.543 18.450 19.000 -0.010 0.000 0.826 133 A HN 0.379 nan 8.150 nan 0.000 0.447 134 I N -1.372 119.200 120.570 0.004 0.000 2.439 134 I HA -0.145 4.025 4.170 0.000 0.000 0.251 134 I C 2.374 178.484 176.117 -0.012 0.000 1.139 134 I CA 1.417 62.716 61.300 -0.002 0.000 1.438 134 I CB -0.185 37.824 38.000 0.014 0.000 1.085 134 I HN 0.159 nan 8.210 nan 0.000 0.427 135 K N 1.001 121.401 120.400 -0.000 0.000 2.211 135 K HA -0.149 4.171 4.320 0.000 0.000 0.203 135 K C 2.027 178.622 176.600 -0.010 0.000 1.050 135 K CA 1.427 57.712 56.287 -0.003 0.000 0.945 135 K CB -0.024 32.484 32.500 0.014 0.000 0.732 135 K HN 0.364 nan 8.250 nan 0.000 0.451 136 Q N -1.413 118.379 119.800 -0.013 0.000 2.107 136 Q HA 0.130 4.470 4.340 0.000 0.000 0.195 136 Q C 2.029 178.013 176.000 -0.027 0.000 0.964 136 Q CA 0.884 56.675 55.803 -0.020 0.000 0.833 136 Q CB -0.107 28.614 28.738 -0.028 0.000 0.910 136 Q HN 0.328 nan 8.270 nan 0.000 0.465 137 A N 0.449 123.249 122.820 -0.034 0.000 1.986 137 A HA -0.156 4.164 4.320 0.000 0.000 0.220 137 A C 2.014 179.584 177.584 -0.024 0.000 1.171 137 A CA 1.505 53.522 52.037 -0.034 0.000 0.640 137 A CB -0.409 18.570 19.000 -0.035 0.000 0.811 137 A HN 0.237 nan 8.150 nan 0.000 0.451 138 V N -0.752 119.146 119.914 -0.026 0.000 3.647 138 V HA -0.012 4.108 4.120 0.000 0.000 0.279 138 V C 2.073 178.155 176.094 -0.020 0.000 1.314 138 V CA 1.443 63.728 62.300 -0.026 0.000 1.125 138 V CB 0.314 32.105 31.823 -0.052 0.000 0.907 138 V HN 0.653 nan 8.190 nan 0.000 0.434 139 Q N 0.589 120.379 119.800 -0.017 0.000 2.391 139 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 139 Q C 2.110 178.105 176.000 -0.008 0.000 0.908 139 Q CA 1.084 56.881 55.803 -0.010 0.000 0.920 139 Q CB -0.031 28.702 28.738 -0.008 0.000 1.056 139 Q HN 0.519 nan 8.270 nan 0.000 0.523 140 R N -0.763 119.730 120.500 -0.012 0.000 2.056 140 R HA -0.015 4.325 4.340 0.000 0.000 0.227 140 R C 1.770 178.067 176.300 -0.005 0.000 1.149 140 R CA 1.504 57.597 56.100 -0.011 0.000 0.937 140 R CB -0.355 29.934 30.300 -0.019 0.000 0.835 140 R HN 0.184 nan 8.270 nan 0.000 0.430 141 V N 1.526 121.438 119.914 -0.004 0.000 2.909 141 V HA -0.273 3.847 4.120 0.000 0.000 0.265 141 V C 2.237 178.339 176.094 0.013 0.000 1.128 141 V CA 1.262 63.565 62.300 0.005 0.000 1.149 141 V CB -0.436 31.394 31.823 0.011 0.000 0.725 141 V HN 0.417 nan 8.190 nan 0.000 0.511 142 M N -1.028 118.578 119.600 0.011 0.000 2.357 142 M HA 0.035 4.515 4.480 0.000 0.000 0.266 142 M C 2.062 178.370 176.300 0.013 0.000 1.095 142 M CA 1.263 56.573 55.300 0.017 0.000 1.156 142 M CB -0.497 32.111 32.600 0.013 0.000 1.365 142 M HN 0.400 nan 8.290 nan 0.000 0.447 143 E N -0.106 120.098 120.200 0.007 0.000 2.250 143 E HA -0.019 4.331 4.350 0.000 0.000 0.192 143 E C 0.912 177.514 176.600 0.003 0.000 0.986 143 E CA 0.590 56.992 56.400 0.005 0.000 0.849 143 E CB 0.133 29.834 29.700 0.002 0.000 0.797 143 E HN 0.364 nan 8.360 nan 0.000 0.482 144 S N 0.603 116.304 115.700 0.001 0.000 3.122 144 S HA 0.304 4.774 4.470 0.000 0.000 0.249 144 S C 0.633 175.233 174.600 -0.000 0.000 1.334 144 S CA -0.072 58.127 58.200 -0.001 0.000 1.251 144 S CB -0.293 62.904 63.200 -0.004 0.000 1.034 144 S HN 0.250 nan 8.310 nan 0.000 0.478 145 G N 0.214 109.015 108.800 0.002 0.000 2.515 145 G HA2 0.329 4.289 3.960 0.000 0.000 0.208 145 G HA3 0.329 4.289 3.960 0.000 0.000 0.208 145 G C -0.038 174.863 174.900 0.002 0.000 0.737 145 G CA -0.185 44.915 45.100 0.001 0.000 0.987 145 G HN 1.792 nan 8.290 nan 0.000 0.307 146 A N 2.140 124.968 122.820 0.014 0.000 2.515 146 A HA 0.868 5.188 4.320 0.000 0.000 0.292 146 A C 0.373 177.994 177.584 0.062 0.000 1.065 146 A CA 0.148 52.200 52.037 0.024 0.000 0.641 146 A CB 0.621 19.642 19.000 0.035 0.000 1.306 146 A HN 0.748 nan 8.150 nan 0.000 0.441 147 K N -0.574 119.901 120.400 0.125 0.000 2.491 147 K HA 0.388 4.708 4.320 0.000 0.000 0.211 147 K C 0.438 177.220 176.600 0.304 0.000 1.210 147 K CA 0.715 57.140 56.287 0.230 0.000 1.003 147 K CB 1.743 34.436 32.500 0.322 0.000 1.009 147 K HN 1.095 nan 8.250 nan 0.000 0.577 148 G N 0.648 109.634 108.800 0.310 0.000 2.742 148 G HA2 0.663 4.623 3.960 0.000 0.000 0.296 148 G HA3 0.663 4.623 3.960 0.000 0.000 0.296 148 G C -1.900 173.096 174.900 0.161 0.000 1.436 148 G CA -0.479 44.750 45.100 0.215 0.000 0.928 148 G HN 0.064 nan 8.290 nan 0.000 0.520 149 A N 1.198 124.059 122.820 0.068 0.000 2.513 149 A HA 0.853 5.173 4.320 0.000 0.000 0.296 149 A C -0.980 176.589 177.584 -0.025 0.000 1.052 149 A CA -0.676 51.390 52.037 0.049 0.000 0.714 149 A CB 2.033 21.052 19.000 0.030 0.000 1.279 149 A HN 0.892 nan 8.150 nan 0.000 0.397 150 K N 1.739 122.147 120.400 0.013 0.000 2.501 150 K HA 0.740 5.060 4.320 0.000 0.000 0.252 150 K C -1.946 174.678 176.600 0.040 0.000 0.934 150 K CA -0.455 55.772 56.287 -0.101 0.000 0.797 150 K CB 2.325 34.703 32.500 -0.203 0.000 1.270 150 K HN 0.605 nan 8.250 nan 0.000 0.431 151 V N 4.923 124.789 119.914 -0.081 0.000 2.888 151 V HA 0.589 4.709 4.120 0.000 0.000 0.309 151 V C -0.941 175.145 176.094 -0.014 0.000 1.114 151 V CA -0.788 61.530 62.300 0.029 0.000 0.940 151 V CB 2.054 33.886 31.823 0.014 0.000 1.021 151 V HN 0.709 nan 8.190 nan 0.000 0.426 152 I N 3.226 123.859 120.570 0.105 0.000 2.607 152 I HA 0.494 4.664 4.170 0.000 0.000 0.290 152 I C -0.645 175.565 176.117 0.156 0.000 1.129 152 I CA -0.766 60.615 61.300 0.135 0.000 1.042 152 I CB 2.268 40.386 38.000 0.198 0.000 1.242 152 I HN 0.270 nan 8.210 nan 0.000 0.421 153 V N 4.177 124.175 119.914 0.140 0.000 2.863 153 V HA 0.341 4.462 4.120 0.000 0.000 0.307 153 V C 0.827 177.003 176.094 0.136 0.000 1.061 153 V CA -0.128 62.253 62.300 0.135 0.000 1.024 153 V CB 1.909 33.801 31.823 0.114 0.000 1.049 153 V HN 1.006 nan 8.190 nan 0.000 0.471 154 S N 2.446 118.228 115.700 0.137 0.000 2.074 154 S HA 0.377 4.847 4.470 0.000 0.000 0.169 154 S C 0.451 175.110 174.600 0.098 0.000 1.394 154 S CA 0.263 58.536 58.200 0.122 0.000 1.971 154 S CB -0.211 63.071 63.200 0.137 0.000 0.449 154 S HN 1.241 nan 8.310 nan 0.000 0.364 155 G N -1.445 107.410 108.800 0.092 0.000 2.617 155 G HA2 0.622 4.582 3.960 0.000 0.000 0.306 155 G HA3 0.622 4.582 3.960 0.000 0.000 0.306 155 G C -0.496 174.448 174.900 0.073 0.000 1.360 155 G CA -0.973 44.169 45.100 0.070 0.000 0.983 155 G HN 0.563 nan 8.290 nan 0.000 0.496 156 R N 0.676 121.199 120.500 0.039 0.000 3.295 156 R HA -0.123 4.218 4.340 0.000 0.000 0.378 156 R C 0.214 176.509 176.300 -0.009 0.000 1.058 156 R CA -0.153 55.938 56.100 -0.014 0.000 0.854 156 R CB -1.819 28.501 30.300 0.032 0.000 1.670 156 R HN 0.620 nan 8.270 nan 0.000 0.470 157 I N 0.534 121.122 120.570 0.029 0.000 2.815 157 I HA -0.080 4.090 4.170 0.000 0.000 0.291 157 I C 1.850 177.974 176.117 0.012 0.000 1.209 157 I CA 1.912 63.247 61.300 0.059 0.000 1.431 157 I CB 0.380 38.417 38.000 0.061 0.000 1.351 157 I HN 0.561 nan 8.210 nan 0.000 0.585 158 G N 4.126 112.968 108.800 0.071 0.000 2.623 158 G HA2 -0.325 3.635 3.960 0.000 0.000 0.241 158 G HA3 -0.325 3.635 3.960 0.000 0.000 0.241 158 G C 1.043 175.914 174.900 -0.048 0.000 1.114 158 G CA 0.568 45.695 45.100 0.046 0.000 0.682 158 G HN 1.673 nan 8.290 nan 0.000 0.524 159 G N -1.062 107.550 108.800 -0.314 0.000 2.485 159 G HA2 0.384 4.344 3.960 0.000 0.000 0.181 159 G HA3 0.384 4.344 3.960 0.000 0.000 0.181 159 G C 0.757 175.326 174.900 -0.552 0.000 0.999 159 G CA 1.037 45.583 45.100 -0.923 0.000 0.721 159 G HN 2.249 nan 8.290 nan 0.000 0.486 160 A N 0.796 123.455 122.820 -0.269 0.000 2.587 160 A HA 0.414 4.734 4.320 0.000 0.000 0.235 160 A C 1.141 178.631 177.584 -0.158 0.000 1.044 160 A CA 1.385 53.325 52.037 -0.162 0.000 0.754 160 A CB 0.053 19.000 19.000 -0.089 0.000 0.968 160 A HN 0.538 nan 8.150 nan 0.000 0.509 161 E N 0.634 120.767 120.200 -0.112 0.000 2.472 161 E HA -0.132 4.218 4.350 0.000 0.000 0.200 161 E C 0.562 177.133 176.600 -0.049 0.000 1.046 161 E CA 0.691 57.045 56.400 -0.077 0.000 0.871 161 E CB 0.101 29.770 29.700 -0.051 0.000 0.806 161 E HN 0.707 nan 8.360 nan 0.000 0.533 162 Q N 1.246 121.017 119.800 -0.048 0.000 2.844 162 Q HA 0.210 4.550 4.340 0.000 0.000 0.235 162 Q C -0.835 175.152 176.000 -0.022 0.000 1.336 162 Q CA -0.303 55.483 55.803 -0.029 0.000 1.026 162 Q CB 0.040 28.764 28.738 -0.025 0.000 1.513 162 Q HN 0.129 nan 8.270 nan 0.000 0.577 163 A N 4.796 127.607 122.820 -0.014 0.000 2.544 163 A HA -0.072 4.248 4.320 0.000 0.000 0.286 163 A C 0.355 177.946 177.584 0.011 0.000 1.274 163 A CA 0.377 52.415 52.037 0.002 0.000 0.943 163 A CB -0.277 18.731 19.000 0.013 0.000 1.032 163 A HN 0.777 nan 8.150 nan 0.000 0.560 164 R N 0.631 121.140 120.500 0.015 0.000 2.240 164 R HA 0.560 4.900 4.340 0.000 0.000 0.123 164 R C 0.030 176.355 176.300 0.041 0.000 0.659 164 R CA 0.584 56.698 56.100 0.024 0.000 1.732 164 R CB 0.121 30.437 30.300 0.026 0.000 0.775 164 R HN 0.643 nan 8.270 nan 0.000 0.653 165 T N 0.511 115.099 114.554 0.056 0.000 4.124 165 T HA 0.031 4.381 4.350 0.000 0.000 0.292 165 T C -1.855 172.911 174.700 0.109 0.000 0.676 165 T CA -0.438 61.711 62.100 0.082 0.000 0.903 165 T CB 0.424 69.334 68.868 0.069 0.000 1.257 165 T HN 0.411 nan 8.240 nan 0.000 0.466 166 E N 2.983 123.260 120.200 0.127 0.000 2.313 166 E HA 0.548 4.898 4.350 0.000 0.000 0.276 166 E C -0.087 176.656 176.600 0.237 0.000 1.031 166 E CA -0.384 56.111 56.400 0.157 0.000 0.857 166 E CB 0.587 30.360 29.700 0.121 0.000 1.040 166 E HN 0.628 nan 8.360 nan 0.000 0.408 167 W N 4.159 125.474 121.300 0.026 0.000 2.241 167 W HA 0.582 5.242 4.660 0.000 0.000 0.642 167 W C -0.315 176.221 176.519 0.028 0.000 1.706 167 W CA 1.028 58.385 57.345 0.021 0.000 0.954 167 W CB -0.421 29.041 29.460 0.004 0.000 3.388 167 W HN 0.706 nan 8.180 nan 0.000 0.722 168 A N 0.366 123.157 122.820 -0.048 0.000 2.434 168 A HA 0.391 4.711 4.320 0.000 0.000 0.686 168 A C -0.600 176.648 177.584 -0.561 0.000 0.138 168 A CA 0.013 51.908 52.037 -0.236 0.000 0.027 168 A CB -1.868 17.096 19.000 -0.060 0.000 3.973 168 A HN 1.894 nan 8.150 nan 0.000 0.548 169 A N 2.142 124.631 122.820 -0.553 0.000 2.597 169 A HA 0.893 5.213 4.320 0.000 0.000 0.292 169 A C -0.731 176.698 177.584 -0.258 0.000 1.057 169 A CA 0.513 52.270 52.037 -0.466 0.000 0.674 169 A CB 1.185 19.742 19.000 -0.738 0.000 1.278 169 A HN 2.096 nan 8.150 nan 0.000 0.416 170 Q N -0.016 119.693 119.800 -0.152 0.000 2.416 170 Q HA 0.568 4.908 4.340 0.000 0.000 0.281 170 Q C 0.461 176.435 176.000 -0.044 0.000 1.067 170 Q CA 0.406 56.165 55.803 -0.073 0.000 0.809 170 Q CB 2.045 30.759 28.738 -0.040 0.000 1.418 170 Q HN 2.680 nan 8.270 nan 0.000 0.411 171 G N 2.443 111.229 108.800 -0.023 0.000 2.833 171 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 171 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 171 G C -0.744 174.124 174.900 -0.053 0.000 1.412 171 G CA -0.014 45.080 45.100 -0.010 0.000 0.986 171 G HN 0.607 nan 8.290 nan 0.000 0.556 172 R N -1.189 119.250 120.500 -0.102 0.000 2.643 172 R HA 0.592 4.932 4.340 0.000 0.000 0.269 172 R C -1.568 174.538 176.300 -0.325 0.000 1.037 172 R CA -0.412 55.537 56.100 -0.252 0.000 0.894 172 R CB 2.553 32.596 30.300 -0.429 0.000 1.238 172 R HN 0.798 nan 8.270 nan 0.000 0.459 173 V N 2.242 121.980 119.914 -0.293 0.000 3.138 173 V HA 0.165 4.285 4.120 0.000 0.000 0.307 173 V C -2.500 173.502 176.094 -0.153 0.000 0.985 173 V CA -1.034 61.152 62.300 -0.190 0.000 1.291 173 V CB 1.371 33.138 31.823 -0.094 0.000 0.933 173 V HN 0.621 nan 8.190 nan 0.000 0.504 174 P HA 0.230 nan 4.420 nan 0.000 0.266 174 P C 0.670 177.979 177.300 0.015 0.000 1.419 174 P CA 0.030 63.091 63.100 -0.065 0.000 1.112 174 P CB 0.598 32.256 31.700 -0.069 0.000 1.438 175 L N 1.646 122.838 121.223 -0.052 0.000 2.599 175 L HA -0.031 4.309 4.340 0.000 0.000 0.230 175 L C 1.753 178.584 176.870 -0.064 0.000 1.141 175 L CA 1.178 55.978 54.840 -0.067 0.000 0.877 175 L CB -0.811 41.123 42.059 -0.209 0.000 1.009 175 L HN 0.490 nan 8.230 nan 0.000 0.447 176 H N -2.018 117.139 119.070 0.144 0.000 2.654 176 H HA 0.271 4.827 4.556 0.000 0.000 0.264 176 H C 0.344 175.819 175.328 0.245 0.000 0.954 176 H CA 0.144 56.310 56.048 0.197 0.000 1.199 176 H CB 0.354 30.162 29.762 0.075 0.000 1.446 176 H HN 0.141 nan 8.280 nan 0.000 0.516 177 T N 3.281 117.988 114.554 0.254 0.000 2.832 177 T HA 0.079 4.430 4.350 0.000 0.000 0.296 177 T C 1.590 176.358 174.700 0.113 0.000 0.968 177 T CA -0.351 61.850 62.100 0.169 0.000 1.107 177 T CB 1.474 70.420 68.868 0.131 0.000 0.916 177 T HN -0.001 nan 8.240 nan 0.000 0.517 178 L N 2.827 124.071 121.223 0.035 0.000 2.102 178 L HA 0.067 4.407 4.340 0.000 0.000 0.202 178 L C 2.023 178.881 176.870 -0.020 0.000 1.076 178 L CA 1.528 56.314 54.840 -0.089 0.000 0.761 178 L CB -0.711 41.262 42.059 -0.143 0.000 0.921 178 L HN 0.702 nan 8.230 nan 0.000 0.444 179 R N 0.087 120.602 120.500 0.024 0.000 4.860 179 R HA 0.312 4.652 4.340 0.000 0.000 0.191 179 R C 0.729 177.088 176.300 0.098 0.000 1.936 179 R CA 0.548 56.673 56.100 0.042 0.000 1.609 179 R CB -0.342 29.983 30.300 0.043 0.000 1.392 179 R HN 0.141 nan 8.270 nan 0.000 0.844 180 A N 1.678 124.570 122.820 0.119 0.000 1.964 180 A HA 0.050 4.370 4.320 0.000 0.000 0.198 180 A C 0.340 178.007 177.584 0.139 0.000 1.599 180 A CA 0.224 52.415 52.037 0.256 0.000 0.968 180 A CB 0.108 19.303 19.000 0.325 0.000 1.029 180 A HN 0.639 nan 8.150 nan 0.000 0.508 181 N N -0.754 117.997 118.700 0.085 0.000 2.402 181 N HA -0.143 4.597 4.740 0.000 0.000 0.292 181 N C -0.986 174.561 175.510 0.062 0.000 1.488 181 N CA 0.926 53.996 53.050 0.034 0.000 0.667 181 N CB -1.318 37.149 38.487 -0.033 0.000 0.954 181 N HN 0.487 nan 8.380 nan 0.000 0.478 182 I N 1.219 121.859 120.570 0.117 0.000 2.692 182 I HA 0.258 4.428 4.170 0.000 0.000 0.293 182 I C -0.625 175.574 176.117 0.137 0.000 1.200 182 I CA -0.942 60.457 61.300 0.164 0.000 1.036 182 I CB 1.885 40.055 38.000 0.285 0.000 1.258 182 I HN 0.418 nan 8.210 nan 0.000 0.421 183 D N 4.007 124.471 120.400 0.106 0.000 2.264 183 D HA 0.215 4.855 4.640 0.000 0.000 0.250 183 D C -1.397 174.936 176.300 0.056 0.000 1.113 183 D CA 0.271 54.316 54.000 0.075 0.000 0.871 183 D CB 0.980 41.800 40.800 0.034 0.000 1.167 183 D HN 0.315 nan 8.370 nan 0.000 0.447 184 Y N 2.416 122.651 120.300 -0.109 0.000 2.328 184 Y HA 0.616 5.166 4.550 0.000 0.000 0.333 184 Y C -0.455 175.341 175.900 -0.173 0.000 0.958 184 Y CA -0.870 57.055 58.100 -0.292 0.000 1.167 184 Y CB 1.360 39.628 38.460 -0.320 0.000 1.151 184 Y HN 0.319 nan 8.280 nan 0.000 0.470 185 G N 5.309 113.692 108.800 -0.695 0.000 2.495 185 G HA2 0.524 4.484 3.960 0.000 0.000 0.318 185 G HA3 0.524 4.484 3.960 0.000 0.000 0.318 185 G C -2.431 172.150 174.900 -0.531 0.000 1.257 185 G CA -0.680 44.076 45.100 -0.573 0.000 0.962 185 G HN 0.582 nan 8.290 nan 0.000 0.483 186 F N 1.824 121.447 119.950 -0.545 0.000 2.547 186 F HA 0.804 5.331 4.527 0.000 0.000 0.316 186 F C -0.446 175.256 175.800 -0.164 0.000 1.121 186 F CA -1.405 56.405 58.000 -0.317 0.000 0.911 186 F CB 2.091 40.929 39.000 -0.269 0.000 1.179 186 F HN 0.761 nan 8.300 nan 0.000 0.443 187 A N 6.110 128.470 122.820 -0.767 0.000 2.422 187 A HA 0.683 5.004 4.320 0.000 0.000 0.302 187 A C -2.078 175.091 177.584 -0.692 0.000 1.041 187 A CA -0.713 50.891 52.037 -0.722 0.000 0.708 187 A CB 1.341 20.154 19.000 -0.311 0.000 1.257 187 A HN 0.645 nan 8.150 nan 0.000 0.414 188 L N 2.568 123.439 121.223 -0.587 0.000 2.295 188 L HA 0.450 4.790 4.340 0.000 0.000 0.288 188 L C 0.927 177.708 176.870 -0.147 0.000 1.079 188 L CA 0.283 54.943 54.840 -0.300 0.000 0.830 188 L CB -0.056 41.870 42.059 -0.221 0.000 1.200 188 L HN 0.877 nan 8.230 nan 0.000 0.438 189 A N 6.246 129.027 122.820 -0.065 0.000 2.340 189 A HA 0.706 5.026 4.320 0.000 0.000 0.268 189 A C 0.155 177.730 177.584 -0.015 0.000 1.100 189 A CA -0.386 51.639 52.037 -0.021 0.000 0.803 189 A CB 0.529 19.543 19.000 0.025 0.000 1.043 189 A HN 0.765 nan 8.150 nan 0.000 0.488 190 R N 0.373 120.857 120.500 -0.026 0.000 2.564 190 R HA 0.600 4.940 4.340 0.000 0.000 0.284 190 R C -0.447 175.797 176.300 -0.094 0.000 1.031 190 R CA -0.228 55.844 56.100 -0.047 0.000 0.904 190 R CB 2.416 32.688 30.300 -0.047 0.000 1.199 190 R HN 0.919 nan 8.270 nan 0.000 0.443 191 T N -2.782 111.670 114.554 -0.171 0.000 2.573 191 T HA 0.293 4.643 4.350 0.000 0.000 0.259 191 T C 0.804 175.321 174.700 -0.306 0.000 0.886 191 T CA -0.605 61.301 62.100 -0.323 0.000 1.110 191 T CB 1.113 69.560 68.868 -0.701 0.000 1.421 191 T HN 0.301 nan 8.240 nan 0.000 0.523 192 T N 0.526 114.832 114.554 -0.414 0.000 3.043 192 T HA 0.062 4.412 4.350 0.000 0.000 0.263 192 T C 0.634 175.274 174.700 -0.100 0.000 1.094 192 T CA 0.816 62.793 62.100 -0.204 0.000 1.127 192 T CB -0.513 68.277 68.868 -0.129 0.000 0.905 192 T HN 0.735 nan 8.240 nan 0.000 0.490 193 Y N 0.921 121.231 120.300 0.016 0.000 2.801 193 Y HA 0.653 5.203 4.550 0.000 0.000 0.318 193 Y C 0.694 176.606 175.900 0.020 0.000 1.073 193 Y CA -1.642 56.467 58.100 0.016 0.000 1.360 193 Y CB -0.639 37.831 38.460 0.016 0.000 1.220 193 Y HN 0.187 nan 8.280 nan 0.000 0.536 194 G N -0.715 108.172 108.800 0.144 0.000 2.434 194 G HA2 0.053 4.014 3.960 0.000 0.000 0.671 194 G HA3 0.053 4.014 3.960 0.000 0.000 0.671 194 G C -1.529 173.427 174.900 0.094 0.000 1.280 194 G CA -0.709 44.470 45.100 0.131 0.000 0.975 194 G HN 0.326 nan 8.290 nan 0.000 0.510 195 V N 1.277 121.245 119.914 0.090 0.000 2.644 195 V HA 0.743 4.863 4.120 0.000 0.000 0.295 195 V C 0.758 176.916 176.094 0.108 0.000 1.053 195 V CA -0.705 61.642 62.300 0.078 0.000 0.987 195 V CB 1.372 33.238 31.823 0.073 0.000 1.006 195 V HN 0.761 nan 8.190 nan 0.000 0.472 196 L N 1.662 122.946 121.223 0.102 0.000 2.606 196 L HA 0.978 5.318 4.340 0.000 0.000 0.255 196 L C 0.360 177.322 176.870 0.153 0.000 1.501 196 L CA -0.196 54.719 54.840 0.125 0.000 1.593 196 L CB 1.443 43.573 42.059 0.119 0.000 2.049 196 L HN 0.871 nan 8.230 nan 0.000 0.576 197 G N -0.411 108.492 108.800 0.172 0.000 2.387 197 G HA2 0.491 4.451 3.960 0.000 0.000 0.309 197 G HA3 0.491 4.451 3.960 0.000 0.000 0.309 197 G C -2.063 172.994 174.900 0.262 0.000 1.641 197 G CA -0.359 44.918 45.100 0.295 0.000 0.904 197 G HN 0.218 nan 8.290 nan 0.000 0.661 198 V N 1.392 121.467 119.914 0.269 0.000 2.914 198 V HA 0.773 4.894 4.120 0.000 0.000 0.314 198 V C -0.220 176.050 176.094 0.293 0.000 1.084 198 V CA -0.992 61.431 62.300 0.205 0.000 0.963 198 V CB 2.313 34.187 31.823 0.085 0.000 1.025 198 V HN 0.748 nan 8.190 nan 0.000 0.432 199 K N 1.859 122.395 120.400 0.227 0.000 2.535 199 K HA 0.807 5.127 4.320 0.000 0.000 0.250 199 K C -0.954 175.731 176.600 0.141 0.000 0.948 199 K CA -0.430 55.984 56.287 0.213 0.000 0.796 199 K CB 2.548 35.266 32.500 0.363 0.000 1.216 199 K HN 0.867 nan 8.250 nan 0.000 0.432 200 A N 2.529 125.302 122.820 -0.077 0.000 2.340 200 A HA 0.760 5.081 4.320 0.000 0.000 0.331 200 A C -1.605 175.820 177.584 -0.266 0.000 1.140 200 A CA -0.562 51.446 52.037 -0.049 0.000 0.801 200 A CB 0.581 19.545 19.000 -0.060 0.000 1.234 200 A HN 0.649 nan 8.150 nan 0.000 0.469 201 Y N 2.073 122.416 120.300 0.070 0.000 2.333 201 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 201 Y C -0.386 175.560 175.900 0.076 0.000 1.033 201 Y CA -0.821 57.334 58.100 0.092 0.000 1.224 201 Y CB 1.420 39.920 38.460 0.065 0.000 1.120 201 Y HN 0.429 nan 8.280 nan 0.000 0.457 202 I N 4.165 124.843 120.570 0.179 0.000 2.330 202 I HA 0.135 4.305 4.170 0.000 0.000 0.289 202 I C -0.429 175.811 176.117 0.205 0.000 1.001 202 I CA -0.716 60.674 61.300 0.150 0.000 1.193 202 I CB 0.779 38.823 38.000 0.073 0.000 1.345 202 I HN 0.485 nan 8.210 nan 0.000 0.461 203 F N 7.580 127.566 119.950 0.060 0.000 2.509 203 F HA 0.307 4.834 4.527 0.000 0.000 0.350 203 F C 0.495 176.317 175.800 0.037 0.000 1.220 203 F CA -0.248 57.783 58.000 0.052 0.000 1.151 203 F CB 0.233 39.259 39.000 0.042 0.000 1.379 203 F HN 0.400 nan 8.300 nan 0.000 0.610 204 L N 3.746 124.815 121.223 -0.257 0.000 1.932 204 L HA 0.203 4.543 4.340 0.000 0.000 0.213 204 L C 1.818 178.408 176.870 -0.466 0.000 1.108 204 L CA 1.027 55.705 54.840 -0.269 0.000 0.778 204 L CB -1.130 40.850 42.059 -0.131 0.000 0.891 204 L HN 0.585 nan 8.230 nan 0.000 0.436 205 G N -1.970 106.583 108.800 -0.412 0.000 2.890 205 G HA2 0.510 4.470 3.960 0.000 0.000 0.189 205 G HA3 0.510 4.470 3.960 0.000 0.000 0.189 205 G C -0.828 173.833 174.900 -0.399 0.000 1.342 205 G CA -0.075 44.810 45.100 -0.358 0.000 1.026 205 G HN 0.329 nan 8.290 nan 0.000 0.579 206 E N -2.691 117.410 120.200 -0.166 0.000 1.933 206 E HA 0.385 4.735 4.350 0.000 0.000 0.195 206 E C 0.025 176.620 176.600 -0.009 0.000 1.449 206 E CA -0.592 55.781 56.400 -0.045 0.000 0.963 206 E CB 0.655 30.369 29.700 0.024 0.000 1.872 206 E HN 0.369 nan 8.360 nan 0.000 0.557 207 V N 0.000 119.928 119.914 0.023 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.312 62.300 0.019 0.000 1.235 207 V CB 0.000 31.835 31.823 0.020 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556