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 1ohb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNPLIIKLG GVLLDSEEAL ERLFSALVNY RESHQRPLVI VHGGGCVVDE DATA SEQUENCE LMKGLNLPVK KKNGLRVTPA DQIDIITGAL AGTANKTLLA WAKKHQIAAV DATA SEQUENCE GLFLGDGDSV KVTQLDEELG HVGLAQPGSP KLINSLLENG YLPVVSSIGV DATA SEQUENCE TDEGQLMNVN ADQAATALAA TLGADLILLS DVSGILDGKG QRIAEMTAAK DATA SEQUENCE AEQLIEQGII TDGMIVKVNA ALDAARTLGR PVDIASWRHA EQLPALFNGM DATA SEQUENCE PMGTRILA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 M N 2.243 121.858 119.600 0.026 0.000 2.157 2 M HA 0.292 4.770 4.480 -0.003 0.000 0.304 2 M C 0.132 176.449 176.300 0.029 0.000 1.171 2 M CA -0.360 54.958 55.300 0.029 0.000 1.157 2 M CB 0.186 32.810 32.600 0.039 0.000 1.403 2 M HN 0.528 nan 8.290 nan 0.000 0.473 3 N N 2.537 121.253 118.700 0.028 0.000 2.468 3 N HA 0.185 4.924 4.740 -0.003 0.000 0.265 3 N C -2.363 173.162 175.510 0.026 0.000 1.199 3 N CA -0.675 52.388 53.050 0.022 0.000 0.928 3 N CB -0.117 38.381 38.487 0.019 0.000 1.059 3 N HN 0.348 nan 8.380 nan 0.000 0.467 4 P HA 0.111 nan 4.420 nan 0.000 0.275 4 P C -0.502 176.793 177.300 -0.008 0.000 1.266 4 P CA -0.527 62.581 63.100 0.013 0.000 0.793 4 P CB 0.845 32.548 31.700 0.004 0.000 1.074 5 L N 0.694 121.894 121.223 -0.039 0.000 2.325 5 L HA 0.481 4.819 4.340 -0.003 0.000 0.281 5 L C -0.678 176.102 176.870 -0.150 0.000 1.004 5 L CA -0.636 54.143 54.840 -0.101 0.000 0.823 5 L CB 0.496 42.453 42.059 -0.170 0.000 1.236 5 L HN 0.186 nan 8.230 nan 0.000 0.415 6 I N 6.245 126.740 120.570 -0.125 0.000 2.331 6 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 6 I C -0.424 175.595 176.117 -0.163 0.000 0.998 6 I CA -0.272 60.952 61.300 -0.126 0.000 1.267 6 I CB 1.244 39.197 38.000 -0.078 0.000 1.386 6 I HN 0.516 nan 8.210 nan 0.000 0.476 7 I N 7.029 127.477 120.570 -0.203 0.000 2.355 7 I HA 0.284 4.452 4.170 -0.003 0.000 0.288 7 I C -0.024 176.022 176.117 -0.118 0.000 0.999 7 I CA -0.741 60.432 61.300 -0.211 0.000 1.163 7 I CB 1.343 39.109 38.000 -0.390 0.000 1.316 7 I HN 0.446 nan 8.210 nan 0.000 0.454 8 K N 8.213 128.577 120.400 -0.059 0.000 2.183 8 K HA 0.577 4.895 4.320 -0.003 0.000 0.274 8 K C -1.299 175.304 176.600 0.006 0.000 1.009 8 K CA -0.361 55.914 56.287 -0.021 0.000 0.888 8 K CB 1.047 33.541 32.500 -0.010 0.000 1.078 8 K HN 0.593 nan 8.250 nan 0.000 0.459 9 L N 2.356 123.587 121.223 0.014 0.000 2.330 9 L HA 0.752 5.090 4.340 -0.003 0.000 0.271 9 L C 0.655 177.534 176.870 0.014 0.000 1.013 9 L CA -0.813 54.023 54.840 -0.006 0.000 0.816 9 L CB 2.110 44.133 42.059 -0.060 0.000 1.287 9 L HN 0.908 nan 8.230 nan 0.000 0.435 10 G N -0.509 108.271 108.800 -0.033 0.000 2.435 10 G HA2 0.542 4.500 3.960 -0.003 0.000 0.296 10 G HA3 0.542 4.500 3.960 -0.003 0.000 0.296 10 G C -0.361 174.524 174.900 -0.026 0.000 1.240 10 G CA 0.259 45.356 45.100 -0.006 0.000 0.872 10 G HN 1.057 nan 8.290 nan 0.000 0.480 11 G N -1.752 107.074 108.800 0.044 0.000 2.552 11 G HA2 0.093 4.051 3.960 -0.003 0.000 0.265 11 G HA3 0.093 4.051 3.960 -0.003 0.000 0.265 11 G C 1.185 176.101 174.900 0.025 0.000 1.234 11 G CA 1.750 46.912 45.100 0.104 0.000 0.944 11 G HN 2.201 nan 8.290 nan 0.000 0.568 12 V N -1.048 118.931 119.914 0.109 0.000 3.577 12 V HA 0.510 4.628 4.120 -0.003 0.000 0.294 12 V C 2.416 178.362 176.094 -0.248 0.000 1.317 12 V CA 1.566 63.880 62.300 0.022 0.000 1.169 12 V CB 0.147 32.061 31.823 0.152 0.000 1.011 12 V HN 1.414 nan 8.190 nan 0.000 0.426 13 L N 0.523 121.308 121.223 -0.729 0.000 2.051 13 L HA -0.132 4.206 4.340 -0.003 0.000 0.214 13 L C 2.090 178.566 176.870 -0.656 0.000 1.076 13 L CA 2.216 56.247 54.840 -1.347 0.000 0.758 13 L CB -0.612 40.543 42.059 -1.506 0.000 0.890 13 L HN 0.407 nan 8.230 nan 0.000 0.433 14 L N -0.486 120.494 121.223 -0.406 0.000 2.549 14 L HA -0.103 4.235 4.340 -0.003 0.000 0.229 14 L C 1.468 178.243 176.870 -0.157 0.000 1.158 14 L CA 1.254 55.939 54.840 -0.258 0.000 0.842 14 L CB -0.889 41.068 42.059 -0.171 0.000 0.952 14 L HN 0.331 nan 8.230 nan 0.000 0.452 15 D N -1.949 118.364 120.400 -0.144 0.000 2.349 15 D HA 0.054 4.692 4.640 -0.003 0.000 0.215 15 D C 0.489 176.766 176.300 -0.038 0.000 1.016 15 D CA 0.347 54.313 54.000 -0.056 0.000 0.870 15 D CB 0.383 41.173 40.800 -0.017 0.000 0.917 15 D HN 0.135 nan 8.370 nan 0.000 0.524 16 S N 0.189 115.831 115.700 -0.095 0.000 2.640 16 S HA 0.125 4.593 4.470 -0.003 0.000 0.320 16 S C 0.826 175.376 174.600 -0.084 0.000 1.097 16 S CA -0.674 57.500 58.200 -0.045 0.000 1.092 16 S CB 1.499 64.703 63.200 0.007 0.000 0.988 16 S HN 0.019 nan 8.310 nan 0.000 0.470 17 E N 3.173 123.385 120.200 0.020 0.000 2.106 17 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 17 E C 1.536 178.162 176.600 0.043 0.000 0.984 17 E CA 1.142 57.606 56.400 0.106 0.000 0.806 17 E CB -0.005 29.850 29.700 0.258 0.000 0.750 17 E HN 0.892 nan 8.360 nan 0.000 0.458 18 E N 0.013 120.249 120.200 0.060 0.000 2.051 18 E HA -0.203 4.146 4.350 -0.003 0.000 0.192 18 E C 1.951 178.568 176.600 0.029 0.000 0.991 18 E CA 1.061 57.505 56.400 0.073 0.000 0.799 18 E CB -0.146 29.604 29.700 0.084 0.000 0.748 18 E HN 0.300 nan 8.360 nan 0.000 0.449 19 A N 1.030 123.855 122.820 0.009 0.000 1.933 19 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 19 A C 2.216 179.722 177.584 -0.131 0.000 1.175 19 A CA 1.083 53.136 52.037 0.027 0.000 0.628 19 A CB -0.619 18.447 19.000 0.110 0.000 0.814 19 A HN 0.317 nan 8.150 nan 0.000 0.444 20 L N -0.922 120.084 121.223 -0.362 0.000 2.056 20 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 20 L C 2.676 179.262 176.870 -0.474 0.000 1.078 20 L CA 1.700 56.146 54.840 -0.657 0.000 0.749 20 L CB -0.391 40.773 42.059 -1.492 0.000 0.901 20 L HN 0.494 nan 8.230 nan 0.000 0.433 21 E N 0.746 120.763 120.200 -0.304 0.000 2.051 21 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 21 E C 2.247 178.944 176.600 0.163 0.000 0.991 21 E CA 1.481 57.987 56.400 0.176 0.000 0.799 21 E CB -0.009 29.895 29.700 0.339 0.000 0.748 21 E HN 0.240 nan 8.360 nan 0.000 0.449 22 R N -0.216 120.341 120.500 0.094 0.000 2.096 22 R HA -0.099 4.240 4.340 -0.003 0.000 0.235 22 R C 2.453 178.794 176.300 0.069 0.000 1.127 22 R CA 1.214 57.370 56.100 0.093 0.000 0.968 22 R CB -0.546 29.802 30.300 0.080 0.000 0.861 22 R HN 0.244 nan 8.270 nan 0.000 0.440 23 L N 0.113 121.359 121.223 0.037 0.000 2.005 23 L HA -0.079 4.260 4.340 -0.003 0.000 0.207 23 L C 1.842 178.671 176.870 -0.069 0.000 1.072 23 L CA 1.723 56.563 54.840 0.000 0.000 0.744 23 L CB -0.491 41.528 42.059 -0.066 0.000 0.895 23 L HN -0.053 nan 8.230 nan 0.000 0.433 24 F N -0.443 119.410 119.950 -0.161 0.000 2.269 24 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 24 F C 2.918 178.599 175.800 -0.198 0.000 1.082 24 F CA 1.507 59.345 58.000 -0.269 0.000 1.360 24 F CB -0.861 37.785 39.000 -0.589 0.000 1.041 24 F HN 0.277 nan 8.300 nan 0.000 0.512 25 S N 0.027 115.771 115.700 0.073 0.000 2.356 25 S HA -0.181 4.287 4.470 -0.003 0.000 0.223 25 S C 2.344 177.026 174.600 0.138 0.000 1.032 25 S CA 1.204 59.498 58.200 0.156 0.000 1.005 25 S CB -0.494 62.812 63.200 0.177 0.000 0.867 25 S HN 0.280 nan 8.310 nan 0.000 0.449 26 A N 1.277 124.172 122.820 0.124 0.000 1.969 26 A HA 0.140 4.458 4.320 -0.003 0.000 0.218 26 A C 2.246 179.999 177.584 0.281 0.000 1.169 26 A CA 1.219 53.370 52.037 0.189 0.000 0.635 26 A CB -0.681 18.400 19.000 0.135 0.000 0.810 26 A HN 0.587 nan 8.150 nan 0.000 0.445 27 L N -0.737 120.564 121.223 0.131 0.000 2.027 27 L HA -0.141 4.197 4.340 -0.003 0.000 0.206 27 L C 2.531 179.461 176.870 0.101 0.000 1.074 27 L CA 1.036 55.874 54.840 -0.004 0.000 0.745 27 L CB -0.596 41.280 42.059 -0.305 0.000 0.898 27 L HN 0.237 nan 8.230 nan 0.000 0.433 28 V N 0.338 120.323 119.914 0.119 0.000 2.343 28 V HA -0.312 3.807 4.120 -0.003 0.000 0.247 28 V C 2.374 178.569 176.094 0.169 0.000 1.051 28 V CA 2.102 64.499 62.300 0.161 0.000 1.036 28 V CB -0.768 31.179 31.823 0.205 0.000 0.654 28 V HN 0.585 nan 8.190 nan 0.000 0.451 29 N N -0.549 118.261 118.700 0.183 0.000 2.120 29 N HA -0.252 4.486 4.740 -0.003 0.000 0.188 29 N C 2.044 177.684 175.510 0.216 0.000 1.024 29 N CA 2.055 55.212 53.050 0.177 0.000 0.852 29 N CB -0.205 38.385 38.487 0.173 0.000 1.003 29 N HN 0.609 nan 8.380 nan 0.000 0.424 30 Y N 1.681 122.072 120.300 0.153 0.000 2.114 30 Y HA -0.128 4.420 4.550 -0.003 0.000 0.284 30 Y C 2.658 178.655 175.900 0.162 0.000 1.143 30 Y CA 1.761 59.946 58.100 0.141 0.000 1.135 30 Y CB -0.299 38.141 38.460 -0.034 0.000 0.980 30 Y HN -0.007 nan 8.280 nan 0.000 0.499 31 R N 0.090 120.733 120.500 0.238 0.000 2.091 31 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 31 R C 1.668 178.005 176.300 0.061 0.000 1.136 31 R CA 1.645 57.831 56.100 0.144 0.000 0.959 31 R CB -0.223 30.163 30.300 0.143 0.000 0.856 31 R HN 0.342 nan 8.270 nan 0.000 0.437 32 E N -0.144 120.099 120.200 0.072 0.000 2.494 32 E HA -0.023 4.325 4.350 -0.003 0.000 0.193 32 E C 0.774 177.375 176.600 0.002 0.000 1.074 32 E CA 0.621 57.045 56.400 0.041 0.000 0.867 32 E CB 0.585 30.320 29.700 0.057 0.000 0.924 32 E HN 0.360 nan 8.360 nan 0.000 0.502 33 S N -1.318 114.371 115.700 -0.019 0.000 2.893 33 S HA 0.195 4.663 4.470 -0.003 0.000 0.258 33 S C 0.052 174.423 174.600 -0.382 0.000 1.034 33 S CA -0.526 57.594 58.200 -0.134 0.000 1.167 33 S CB 0.136 63.277 63.200 -0.098 0.000 1.137 33 S HN 0.090 nan 8.310 nan 0.000 0.650 34 H N 0.267 119.161 119.070 -0.294 0.000 2.895 34 H HA 0.589 5.143 4.556 -0.003 0.000 0.373 34 H C 0.151 175.373 175.328 -0.177 0.000 1.174 34 H CA -0.675 55.173 56.048 -0.332 0.000 1.144 34 H CB 1.288 30.592 29.762 -0.763 0.000 1.793 34 H HN -0.128 nan 8.280 nan 0.000 0.551 35 Q N 0.584 120.390 119.800 0.010 0.000 2.378 35 Q HA 0.090 4.429 4.340 -0.003 0.000 0.216 35 Q C 0.304 176.338 176.000 0.057 0.000 0.892 35 Q CA 0.080 55.895 55.803 0.020 0.000 0.931 35 Q CB 0.635 29.375 28.738 0.003 0.000 1.086 35 Q HN 0.448 nan 8.270 nan 0.000 0.528 36 R N 2.994 123.553 120.500 0.098 0.000 2.370 36 R HA 0.110 4.449 4.340 -0.003 0.000 0.309 36 R C -2.247 174.143 176.300 0.150 0.000 1.059 36 R CA -1.200 54.975 56.100 0.126 0.000 0.981 36 R CB 0.492 30.900 30.300 0.181 0.000 0.972 36 R HN -0.096 nan 8.270 nan 0.000 0.437 37 P HA 0.074 nan 4.420 nan 0.000 0.275 37 P C -0.672 176.664 177.300 0.059 0.000 1.227 37 P CA -0.062 63.087 63.100 0.083 0.000 0.781 37 P CB 0.993 32.726 31.700 0.054 0.000 0.906 38 L N 2.732 123.979 121.223 0.040 0.000 2.379 38 L HA 0.536 4.875 4.340 -0.003 0.000 0.269 38 L C 0.179 177.019 176.870 -0.050 0.000 1.084 38 L CA -0.939 53.864 54.840 -0.062 0.000 0.802 38 L CB 1.497 43.475 42.059 -0.134 0.000 1.175 38 L HN 0.144 nan 8.230 nan 0.000 0.448 39 V N 3.402 123.262 119.914 -0.090 0.000 2.760 39 V HA 0.457 4.575 4.120 -0.003 0.000 0.309 39 V C -0.366 175.677 176.094 -0.085 0.000 1.077 39 V CA -0.393 61.875 62.300 -0.054 0.000 0.910 39 V CB 2.390 34.191 31.823 -0.036 0.000 1.008 39 V HN 0.491 nan 8.190 nan 0.000 0.424 40 I N 4.179 124.721 120.570 -0.046 0.000 2.441 40 I HA 0.630 4.798 4.170 -0.003 0.000 0.295 40 I C -0.770 175.353 176.117 0.011 0.000 0.994 40 I CA -0.852 60.422 61.300 -0.043 0.000 1.144 40 I CB 2.114 40.099 38.000 -0.024 0.000 1.314 40 I HN 0.262 nan 8.210 nan 0.000 0.445 41 V N 5.227 125.140 119.914 -0.001 0.000 2.680 41 V HA 0.502 4.620 4.120 -0.003 0.000 0.309 41 V C -0.932 175.180 176.094 0.031 0.000 1.052 41 V CA -0.591 61.699 62.300 -0.016 0.000 0.908 41 V CB 1.922 33.716 31.823 -0.048 0.000 1.001 41 V HN 0.924 nan 8.190 nan 0.000 0.431 42 H N 1.343 120.405 119.070 -0.013 0.000 2.980 42 H HA 0.882 5.437 4.556 -0.003 0.000 0.367 42 H C -0.155 175.171 175.328 -0.004 0.000 1.206 42 H CA -0.187 55.851 56.048 -0.016 0.000 1.126 42 H CB 1.789 31.541 29.762 -0.016 0.000 1.838 42 H HN 0.774 nan 8.280 nan 0.000 0.552 43 G N -0.693 108.166 108.800 0.100 0.000 2.795 43 G HA2 0.432 4.390 3.960 -0.003 0.000 0.267 43 G HA3 0.432 4.390 3.960 -0.003 0.000 0.267 43 G C 0.633 175.637 174.900 0.173 0.000 1.362 43 G CA -0.753 44.382 45.100 0.058 0.000 1.048 43 G HN 0.894 nan 8.290 nan 0.000 0.547 44 G N -1.333 107.526 108.800 0.097 0.000 2.492 44 G HA2 0.393 4.351 3.960 -0.003 0.000 0.214 44 G HA3 0.393 4.351 3.960 -0.003 0.000 0.214 44 G C 1.337 176.269 174.900 0.053 0.000 1.147 44 G CA 1.103 46.257 45.100 0.091 0.000 0.809 44 G HN 1.835 nan 8.290 nan 0.000 0.533 45 G N 0.018 108.842 108.800 0.040 0.000 2.634 45 G HA2 -0.454 3.504 3.960 -0.003 0.000 0.309 45 G HA3 -0.454 3.504 3.960 -0.003 0.000 0.309 45 G C 1.711 176.620 174.900 0.015 0.000 1.265 45 G CA 2.128 47.240 45.100 0.021 0.000 0.998 45 G HN 1.354 nan 8.290 nan 0.000 0.551 46 C N -0.618 118.682 119.300 -0.001 0.000 2.432 46 C HA 0.279 4.737 4.460 -0.003 0.000 0.280 46 C C 2.856 177.847 174.990 0.002 0.000 1.353 46 C CA 1.299 60.319 59.018 0.003 0.000 1.766 46 C CB -1.616 26.121 27.740 -0.006 0.000 1.924 46 C HN 0.675 nan 8.230 nan 0.000 0.509 47 V N 1.623 121.536 119.914 -0.002 0.000 2.295 47 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 47 V C 2.823 178.925 176.094 0.013 0.000 1.049 47 V CA 2.402 64.704 62.300 0.004 0.000 1.024 47 V CB -0.787 31.038 31.823 0.004 0.000 0.648 47 V HN 0.530 nan 8.190 nan 0.000 0.447 48 V N 0.088 120.014 119.914 0.020 0.000 2.323 48 V HA -0.205 3.913 4.120 -0.003 0.000 0.244 48 V C 2.316 178.420 176.094 0.017 0.000 1.041 48 V CA 2.044 64.357 62.300 0.021 0.000 1.025 48 V CB -0.710 31.129 31.823 0.028 0.000 0.656 48 V HN 0.552 nan 8.190 nan 0.000 0.451 49 D N 0.110 120.521 120.400 0.018 0.000 2.104 49 D HA -0.207 4.431 4.640 -0.003 0.000 0.194 49 D C 2.162 178.471 176.300 0.014 0.000 0.994 49 D CA 1.585 55.596 54.000 0.017 0.000 0.830 49 D CB -0.142 40.670 40.800 0.020 0.000 0.959 49 D HN 0.564 nan 8.370 nan 0.000 0.452 50 E N -0.067 120.141 120.200 0.013 0.000 2.106 50 E HA -0.125 4.224 4.350 -0.003 0.000 0.192 50 E C 2.048 178.654 176.600 0.010 0.000 0.984 50 E CA 0.132 56.539 56.400 0.012 0.000 0.806 50 E CB -0.000 29.706 29.700 0.011 0.000 0.750 50 E HN 0.073 nan 8.360 nan 0.000 0.458 51 L N 0.632 121.861 121.223 0.009 0.000 2.005 51 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 51 L C 2.104 178.978 176.870 0.007 0.000 1.072 51 L CA 1.760 56.604 54.840 0.007 0.000 0.744 51 L CB -0.359 41.704 42.059 0.007 0.000 0.895 51 L HN 0.146 nan 8.230 nan 0.000 0.433 52 M N -0.691 118.914 119.600 0.008 0.000 2.080 52 M HA -0.278 4.200 4.480 -0.003 0.000 0.260 52 M C 2.355 178.659 176.300 0.007 0.000 1.068 52 M CA 2.095 57.400 55.300 0.007 0.000 1.109 52 M CB -0.547 32.058 32.600 0.009 0.000 1.342 52 M HN 0.219 nan 8.290 nan 0.000 0.405 53 K N 0.367 120.772 120.400 0.009 0.000 2.063 53 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 53 K C 2.000 178.604 176.600 0.007 0.000 1.048 53 K CA 1.633 57.925 56.287 0.009 0.000 0.928 53 K CB -0.340 32.166 32.500 0.011 0.000 0.713 53 K HN 0.411 nan 8.250 nan 0.000 0.442 54 G N 0.721 109.525 108.800 0.007 0.000 2.422 54 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.218 54 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.218 54 G C 1.273 176.175 174.900 0.004 0.000 1.140 54 G CA 0.374 45.477 45.100 0.005 0.000 0.775 54 G HN 0.235 nan 8.290 nan 0.000 0.545 55 L N -0.003 121.222 121.223 0.003 0.000 2.591 55 L HA 0.174 4.513 4.340 -0.003 0.000 0.228 55 L C 1.228 178.099 176.870 0.002 0.000 1.133 55 L CA 0.172 55.013 54.840 0.001 0.000 0.880 55 L CB -0.282 41.777 42.059 0.000 0.000 1.033 55 L HN 0.295 nan 8.230 nan 0.000 0.450 56 N N 0.460 119.162 118.700 0.003 0.000 2.747 56 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 56 N C -0.576 174.936 175.510 0.003 0.000 1.107 56 N CA 0.472 53.524 53.050 0.003 0.000 0.707 56 N CB -1.248 37.240 38.487 0.003 0.000 1.054 56 N HN 0.266 nan 8.380 nan 0.000 0.555 57 L N 0.198 121.423 121.223 0.003 0.000 2.275 57 L HA 0.544 4.883 4.340 -0.003 0.000 0.288 57 L C -1.741 175.132 176.870 0.005 0.000 1.046 57 L CA -1.826 53.016 54.840 0.003 0.000 0.805 57 L CB 1.113 43.173 42.059 0.002 0.000 1.193 57 L HN -0.003 nan 8.230 nan 0.000 0.426 58 P HA 0.108 nan 4.420 nan 0.000 0.272 58 P C -0.947 176.358 177.300 0.009 0.000 1.230 58 P CA -0.283 62.822 63.100 0.007 0.000 0.788 58 P CB 0.921 32.625 31.700 0.007 0.000 0.949 59 V N 2.388 122.308 119.914 0.010 0.000 2.340 59 V HA 0.301 4.419 4.120 -0.003 0.000 0.277 59 V C 0.031 176.133 176.094 0.012 0.000 1.017 59 V CA -0.496 61.811 62.300 0.012 0.000 0.820 59 V CB 0.829 32.660 31.823 0.013 0.000 1.028 59 V HN 0.401 nan 8.190 nan 0.000 0.436 60 K N 4.327 124.734 120.400 0.012 0.000 2.138 60 K HA 0.650 4.969 4.320 -0.003 0.000 0.263 60 K C -0.517 176.090 176.600 0.013 0.000 0.965 60 K CA -0.335 55.959 56.287 0.012 0.000 0.868 60 K CB 1.304 33.810 32.500 0.011 0.000 1.083 60 K HN 0.537 nan 8.250 nan 0.000 0.443 61 K N 2.792 123.199 120.400 0.012 0.000 2.267 61 K HA 0.452 4.770 4.320 -0.003 0.000 0.246 61 K C -0.986 175.620 176.600 0.010 0.000 0.954 61 K CA -0.953 55.341 56.287 0.012 0.000 0.824 61 K CB 1.864 34.371 32.500 0.011 0.000 1.167 61 K HN 0.381 nan 8.250 nan 0.000 0.431 62 K N 2.609 123.015 120.400 0.010 0.000 2.664 62 K HA 0.217 4.535 4.320 -0.003 0.000 0.234 62 K C -1.073 175.531 176.600 0.006 0.000 0.980 62 K CA -0.537 55.755 56.287 0.008 0.000 0.996 62 K CB 0.994 33.499 32.500 0.008 0.000 1.190 62 K HN 0.643 nan 8.250 nan 0.000 0.479 63 N N 1.530 120.233 118.700 0.006 0.000 2.816 63 N HA -0.170 4.568 4.740 -0.003 0.000 0.247 63 N C 0.603 176.115 175.510 0.005 0.000 1.100 63 N CA 1.212 54.264 53.050 0.004 0.000 0.687 63 N CB -1.299 37.190 38.487 0.003 0.000 1.003 63 N HN 1.057 nan 8.380 nan 0.000 0.554 64 G N -1.190 107.614 108.800 0.006 0.000 2.284 64 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.247 64 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.247 64 G C 0.004 174.909 174.900 0.009 0.000 1.012 64 G CA 0.616 45.720 45.100 0.008 0.000 0.618 64 G HN 0.390 nan 8.290 nan 0.000 0.521 65 L N 1.167 122.396 121.223 0.008 0.000 2.307 65 L HA 0.561 4.899 4.340 -0.003 0.000 0.282 65 L C 0.937 177.815 176.870 0.013 0.000 1.051 65 L CA -1.007 53.839 54.840 0.010 0.000 0.804 65 L CB 1.277 43.341 42.059 0.008 0.000 1.197 65 L HN 0.087 nan 8.230 nan 0.000 0.431 66 R N 1.928 122.437 120.500 0.016 0.000 2.347 66 R HA 0.287 4.625 4.340 -0.003 0.000 0.304 66 R C -0.656 175.656 176.300 0.021 0.000 1.072 66 R CA -0.662 55.449 56.100 0.018 0.000 0.980 66 R CB 0.967 31.279 30.300 0.019 0.000 0.986 66 R HN 0.321 nan 8.270 nan 0.000 0.448 67 V N 3.118 123.045 119.914 0.021 0.000 2.599 67 V HA -0.018 4.101 4.120 -0.003 0.000 0.300 67 V C 0.560 176.671 176.094 0.030 0.000 1.034 67 V CA 0.706 63.022 62.300 0.025 0.000 1.115 67 V CB 1.132 32.968 31.823 0.022 0.000 0.934 67 V HN 0.777 nan 8.190 nan 0.000 0.485 68 T N 7.177 121.758 114.554 0.044 0.000 3.155 68 T HA 0.318 4.667 4.350 -0.003 0.000 0.384 68 T C -2.498 172.234 174.700 0.053 0.000 1.351 68 T CA -1.005 61.122 62.100 0.046 0.000 1.198 68 T CB 1.100 70.006 68.868 0.063 0.000 1.106 68 T HN 0.444 nan 8.240 nan 0.000 0.564 69 P HA 0.147 nan 4.420 nan 0.000 0.268 69 P C 0.816 178.083 177.300 -0.055 0.000 1.208 69 P CA -0.130 62.978 63.100 0.014 0.000 0.777 69 P CB 0.574 32.275 31.700 0.002 0.000 0.875 70 A N 3.051 125.829 122.820 -0.070 0.000 1.978 70 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 70 A C 1.560 179.019 177.584 -0.208 0.000 1.170 70 A CA 2.048 53.921 52.037 -0.273 0.000 0.636 70 A CB -1.177 17.766 19.000 -0.096 0.000 0.810 70 A HN 0.675 nan 8.150 nan 0.000 0.448 71 D N -1.121 119.218 120.400 -0.100 0.000 2.349 71 D HA -0.057 4.581 4.640 -0.003 0.000 0.224 71 D C 1.290 177.550 176.300 -0.066 0.000 1.029 71 D CA 0.703 54.660 54.000 -0.072 0.000 0.879 71 D CB -0.225 40.552 40.800 -0.038 0.000 0.906 71 D HN 0.619 nan 8.370 nan 0.000 0.528 72 Q N -0.894 118.858 119.800 -0.080 0.000 2.211 72 Q HA 0.207 4.545 4.340 -0.003 0.000 0.242 72 Q C 1.573 177.536 176.000 -0.061 0.000 0.825 72 Q CA -0.379 55.392 55.803 -0.054 0.000 0.951 72 Q CB 0.510 29.230 28.738 -0.030 0.000 1.130 72 Q HN 0.089 nan 8.270 nan 0.000 0.496 73 I N 1.858 122.359 120.570 -0.115 0.000 2.264 73 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 73 I C 1.235 177.322 176.117 -0.050 0.000 1.111 73 I CA 1.743 62.987 61.300 -0.093 0.000 1.382 73 I CB -0.007 37.870 38.000 -0.205 0.000 1.060 73 I HN 0.092 nan 8.210 nan 0.000 0.418 74 D N 0.080 120.443 120.400 -0.061 0.000 2.097 74 D HA -0.168 4.470 4.640 -0.003 0.000 0.197 74 D C 2.137 178.424 176.300 -0.022 0.000 0.984 74 D CA 1.425 55.403 54.000 -0.036 0.000 0.826 74 D CB -0.320 40.457 40.800 -0.039 0.000 0.973 74 D HN 0.398 nan 8.370 nan 0.000 0.460 75 I N 0.689 121.245 120.570 -0.022 0.000 2.315 75 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 75 I C 2.069 178.184 176.117 -0.002 0.000 1.117 75 I CA 0.841 62.133 61.300 -0.012 0.000 1.404 75 I CB -0.054 37.939 38.000 -0.012 0.000 1.071 75 I HN -0.057 nan 8.210 nan 0.000 0.419 76 I N -0.508 120.061 120.570 -0.000 0.000 2.252 76 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 76 I C 2.242 178.373 176.117 0.024 0.000 1.102 76 I CA 1.488 62.796 61.300 0.014 0.000 1.385 76 I CB -0.685 37.324 38.000 0.016 0.000 1.064 76 I HN 0.154 nan 8.210 nan 0.000 0.414 77 T N 0.517 115.083 114.554 0.021 0.000 2.759 77 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 77 T C 1.903 176.613 174.700 0.017 0.000 1.042 77 T CA 1.519 63.636 62.100 0.029 0.000 1.140 77 T CB -0.672 68.208 68.868 0.021 0.000 0.864 77 T HN 0.592 nan 8.240 nan 0.000 0.455 78 G N 1.038 109.841 108.800 0.005 0.000 2.421 78 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.216 78 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.216 78 G C 1.823 176.732 174.900 0.015 0.000 1.171 78 G CA 0.900 46.001 45.100 0.001 0.000 0.775 78 G HN 0.579 nan 8.290 nan 0.000 0.543 79 A N -0.060 122.772 122.820 0.020 0.000 1.930 79 A HA 0.222 4.540 4.320 -0.003 0.000 0.217 79 A C 2.379 179.994 177.584 0.053 0.000 1.175 79 A CA 1.272 53.326 52.037 0.028 0.000 0.627 79 A CB -0.315 18.699 19.000 0.023 0.000 0.815 79 A HN 0.371 nan 8.150 nan 0.000 0.443 80 L N -1.185 120.079 121.223 0.068 0.000 2.062 80 L HA 0.047 4.385 4.340 -0.003 0.000 0.202 80 L C 2.829 179.799 176.870 0.167 0.000 1.079 80 L CA 1.092 56.002 54.840 0.117 0.000 0.755 80 L CB -0.275 41.836 42.059 0.086 0.000 0.913 80 L HN 0.346 nan 8.230 nan 0.000 0.445 81 A N -0.923 121.961 122.820 0.107 0.000 2.119 81 A HA 0.051 4.370 4.320 -0.003 0.000 0.217 81 A C 1.915 179.541 177.584 0.071 0.000 1.153 81 A CA 1.267 53.364 52.037 0.101 0.000 0.692 81 A CB -0.665 18.363 19.000 0.047 0.000 0.799 81 A HN 0.549 nan 8.150 nan 0.000 0.458 82 G N -1.358 107.470 108.800 0.047 0.000 2.726 82 G HA2 0.117 4.076 3.960 -0.003 0.000 0.221 82 G HA3 0.117 4.076 3.960 -0.003 0.000 0.221 82 G C 1.455 176.371 174.900 0.026 0.000 1.327 82 G CA 1.110 46.223 45.100 0.021 0.000 0.884 82 G HN 0.298 nan 8.290 nan 0.000 0.581 83 T N 2.147 116.714 114.554 0.022 0.000 2.652 83 T HA -0.037 4.312 4.350 -0.003 0.000 0.267 83 T C 2.768 177.468 174.700 0.001 0.000 1.039 83 T CA 1.938 64.045 62.100 0.011 0.000 1.153 83 T CB -0.541 68.333 68.868 0.010 0.000 0.863 83 T HN 0.349 nan 8.240 nan 0.000 0.428 84 A N 2.085 124.909 122.820 0.007 0.000 1.877 84 A HA -0.177 4.142 4.320 -0.003 0.000 0.216 84 A C 2.291 179.743 177.584 -0.220 0.000 1.186 84 A CA 1.790 53.779 52.037 -0.081 0.000 0.620 84 A CB -0.942 18.056 19.000 -0.004 0.000 0.822 84 A HN 0.553 nan 8.150 nan 0.000 0.443 85 N N -0.555 118.110 118.700 -0.058 0.000 2.069 85 N HA -0.197 4.541 4.740 -0.003 0.000 0.191 85 N C 1.520 177.027 175.510 -0.004 0.000 1.031 85 N CA 1.745 54.803 53.050 0.012 0.000 0.852 85 N CB -0.098 38.543 38.487 0.257 0.000 1.018 85 N HN 0.207 nan 8.380 nan 0.000 0.423 86 K N 0.263 120.670 120.400 0.012 0.000 2.211 86 K HA 0.050 4.368 4.320 -0.003 0.000 0.203 86 K C 1.981 178.587 176.600 0.009 0.000 1.050 86 K CA 0.804 57.097 56.287 0.011 0.000 0.945 86 K CB -0.675 31.827 32.500 0.004 0.000 0.732 86 K HN 0.176 nan 8.250 nan 0.000 0.451 87 T N 1.103 115.663 114.554 0.009 0.000 2.777 87 T HA -0.035 4.314 4.350 -0.003 0.000 0.266 87 T C 1.691 176.483 174.700 0.152 0.000 1.040 87 T CA 0.956 63.097 62.100 0.069 0.000 1.141 87 T CB -0.149 68.759 68.868 0.066 0.000 0.868 87 T HN 0.074 nan 8.240 nan 0.000 0.444 88 L N 0.434 121.692 121.223 0.060 0.000 2.093 88 L HA -0.002 4.336 4.340 -0.003 0.000 0.208 88 L C 2.396 179.355 176.870 0.149 0.000 1.085 88 L CA 0.982 55.895 54.840 0.123 0.000 0.755 88 L CB -0.520 41.558 42.059 0.031 0.000 0.904 88 L HN 0.265 nan 8.230 nan 0.000 0.435 89 L N -0.591 120.687 121.223 0.091 0.000 2.141 89 L HA -0.168 4.171 4.340 -0.003 0.000 0.209 89 L C 2.840 179.729 176.870 0.031 0.000 1.094 89 L CA 0.988 55.879 54.840 0.083 0.000 0.763 89 L CB -0.710 41.384 42.059 0.057 0.000 0.908 89 L HN 0.237 nan 8.230 nan 0.000 0.437 90 A N -0.571 122.239 122.820 -0.018 0.000 1.898 90 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 90 A C 1.893 179.333 177.584 -0.240 0.000 1.181 90 A CA 1.210 53.170 52.037 -0.128 0.000 0.620 90 A CB -0.843 18.053 19.000 -0.174 0.000 0.819 90 A HN 0.477 nan 8.150 nan 0.000 0.442 91 W N -0.198 120.911 121.300 -0.318 0.000 2.388 91 W HA -0.007 4.652 4.660 -0.002 0.000 0.294 91 W C 2.754 178.968 176.519 -0.508 0.000 1.212 91 W CA 1.481 58.468 57.345 -0.595 0.000 1.271 91 W CB -0.195 28.493 29.460 -1.287 0.000 1.126 91 W HN 0.387 nan 8.180 nan 0.000 0.535 92 A N 0.266 123.035 122.820 -0.085 0.000 1.877 92 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 92 A C 1.910 179.595 177.584 0.167 0.000 1.186 92 A CA 2.147 54.328 52.037 0.238 0.000 0.620 92 A CB -0.796 18.395 19.000 0.318 0.000 0.822 92 A HN 0.146 nan 8.150 nan 0.000 0.443 93 K N 0.489 120.928 120.400 0.064 0.000 2.032 93 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 93 K C 2.001 178.597 176.600 -0.007 0.000 1.048 93 K CA 2.160 58.464 56.287 0.029 0.000 0.927 93 K CB -0.350 32.140 32.500 -0.017 0.000 0.712 93 K HN 0.455 nan 8.250 nan 0.000 0.441 94 K N -0.780 119.573 120.400 -0.078 0.000 2.211 94 K HA -0.181 4.137 4.320 -0.003 0.000 0.204 94 K C 0.623 177.117 176.600 -0.176 0.000 1.047 94 K CA 1.661 57.843 56.287 -0.175 0.000 0.935 94 K CB -0.145 32.154 32.500 -0.334 0.000 0.728 94 K HN 0.346 nan 8.250 nan 0.000 0.452 95 H N -0.047 119.037 119.070 0.022 0.000 2.507 95 H HA 0.153 4.708 4.556 -0.003 0.000 0.294 95 H C -0.471 174.919 175.328 0.103 0.000 1.064 95 H CA -0.016 56.096 56.048 0.107 0.000 1.138 95 H CB 0.656 30.559 29.762 0.236 0.000 1.515 95 H HN 0.176 nan 8.280 nan 0.000 0.547 96 Q N -0.602 119.272 119.800 0.125 0.000 2.481 96 Q HA -0.176 4.163 4.340 -0.003 0.000 0.272 96 Q C -0.747 175.328 176.000 0.125 0.000 1.157 96 Q CA 0.613 56.474 55.803 0.097 0.000 0.935 96 Q CB -1.987 26.792 28.738 0.069 0.000 1.338 96 Q HN 0.577 nan 8.270 nan 0.000 0.494 97 I N 0.259 120.930 120.570 0.169 0.000 2.353 97 I HA 0.469 4.638 4.170 -0.003 0.000 0.293 97 I C 0.538 176.744 176.117 0.149 0.000 0.992 97 I CA -0.613 60.788 61.300 0.169 0.000 1.268 97 I CB 1.456 39.596 38.000 0.233 0.000 1.387 97 I HN 0.205 nan 8.210 nan 0.000 0.478 98 A N 6.153 129.050 122.820 0.128 0.000 2.415 98 A HA 0.720 5.038 4.320 -0.003 0.000 0.309 98 A C 0.092 177.825 177.584 0.249 0.000 1.356 98 A CA -0.246 51.892 52.037 0.168 0.000 0.998 98 A CB -0.072 18.986 19.000 0.097 0.000 1.145 98 A HN 0.787 nan 8.150 nan 0.000 0.545 99 A N 2.167 125.123 122.820 0.226 0.000 2.322 99 A HA 0.810 5.128 4.320 -0.003 0.000 0.327 99 A C -0.704 176.967 177.584 0.145 0.000 1.134 99 A CA -0.550 51.608 52.037 0.202 0.000 0.831 99 A CB 1.482 20.587 19.000 0.174 0.000 1.288 99 A HN 1.042 nan 8.150 nan 0.000 0.472 100 V N 0.701 120.668 119.914 0.089 0.000 2.569 100 V HA 0.574 4.693 4.120 -0.003 0.000 0.301 100 V C 0.630 176.745 176.094 0.035 0.000 1.044 100 V CA -0.260 62.038 62.300 -0.003 0.000 0.874 100 V CB 1.657 33.397 31.823 -0.138 0.000 1.002 100 V HN 1.263 nan 8.190 nan 0.000 0.424 101 G N 4.879 113.703 108.800 0.039 0.000 2.390 101 G HA2 0.672 4.631 3.960 -0.003 0.000 0.270 101 G HA3 0.672 4.631 3.960 -0.003 0.000 0.270 101 G C -0.880 174.061 174.900 0.068 0.000 1.211 101 G CA -0.158 44.985 45.100 0.071 0.000 0.842 101 G HN 0.566 nan 8.290 nan 0.000 0.519 102 L N 0.626 121.911 121.223 0.104 0.000 2.409 102 L HA 0.660 4.998 4.340 -0.003 0.000 0.255 102 L C -0.475 176.527 176.870 0.220 0.000 1.027 102 L CA -1.145 53.780 54.840 0.141 0.000 0.834 102 L CB 2.446 44.563 42.059 0.098 0.000 1.426 102 L HN 0.728 nan 8.230 nan 0.000 0.411 103 F N -1.136 118.807 119.950 -0.012 0.000 2.639 103 F HA 0.553 5.078 4.527 -0.003 0.000 0.339 103 F C 0.638 176.420 175.800 -0.030 0.000 1.071 103 F CA -1.153 56.830 58.000 -0.027 0.000 0.994 103 F CB 1.065 40.055 39.000 -0.017 0.000 1.341 103 F HN 0.271 nan 8.300 nan 0.000 0.498 104 L N 1.466 122.419 121.223 -0.450 0.000 2.189 104 L HA -0.086 4.253 4.340 -0.003 0.000 0.214 104 L C 2.292 178.785 176.870 -0.629 0.000 1.097 104 L CA 1.540 56.095 54.840 -0.476 0.000 0.764 104 L CB -1.034 40.810 42.059 -0.358 0.000 0.900 104 L HN 1.021 nan 8.230 nan 0.000 0.436 105 G N -1.406 106.604 108.800 -1.318 0.000 2.623 105 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.214 105 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.214 105 G C 0.364 175.151 174.900 -0.189 0.000 1.138 105 G CA -0.183 44.481 45.100 -0.727 0.000 0.794 105 G HN 0.222 nan 8.290 nan 0.000 0.535 106 D N 0.894 121.280 120.400 -0.024 0.000 2.434 106 D HA 0.309 4.947 4.640 -0.003 0.000 0.252 106 D C 1.468 177.780 176.300 0.019 0.000 1.185 106 D CA 1.159 55.230 54.000 0.119 0.000 0.886 106 D CB 0.818 41.724 40.800 0.178 0.000 1.148 106 D HN 0.246 nan 8.370 nan 0.000 0.483 107 G N 3.591 112.405 108.800 0.024 0.000 2.187 107 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.261 107 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.261 107 G C 0.567 175.455 174.900 -0.020 0.000 1.000 107 G CA 0.633 45.735 45.100 0.003 0.000 0.718 107 G HN 0.788 nan 8.290 nan 0.000 0.519 108 D N -1.280 119.096 120.400 -0.040 0.000 2.701 108 D HA -0.187 4.451 4.640 -0.003 0.000 0.235 108 D C 1.497 177.756 176.300 -0.068 0.000 1.155 108 D CA 1.615 55.577 54.000 -0.064 0.000 0.649 108 D CB -1.117 39.659 40.800 -0.039 0.000 1.050 108 D HN 0.532 nan 8.370 nan 0.000 0.425 109 S N -1.486 114.167 115.700 -0.078 0.000 2.370 109 S HA -0.059 4.409 4.470 -0.003 0.000 0.226 109 S C 0.958 175.512 174.600 -0.077 0.000 1.033 109 S CA 1.103 59.263 58.200 -0.067 0.000 1.011 109 S CB 0.424 63.586 63.200 -0.064 0.000 0.852 109 S HN 0.312 nan 8.310 nan 0.000 0.457 110 V N 1.976 121.824 119.914 -0.110 0.000 2.525 110 V HA 0.284 4.402 4.120 -0.003 0.000 0.299 110 V C -0.576 175.448 176.094 -0.115 0.000 1.034 110 V CA -0.960 61.278 62.300 -0.103 0.000 0.863 110 V CB 1.984 33.740 31.823 -0.111 0.000 0.999 110 V HN 0.121 nan 8.190 nan 0.000 0.423 111 K N 3.252 123.601 120.400 -0.085 0.000 2.322 111 K HA 0.632 4.950 4.320 -0.003 0.000 0.283 111 K C -0.886 175.667 176.600 -0.079 0.000 1.042 111 K CA -0.265 55.975 56.287 -0.078 0.000 0.958 111 K CB 1.616 34.083 32.500 -0.055 0.000 0.984 111 K HN 0.426 nan 8.250 nan 0.000 0.473 112 V N 2.401 122.265 119.914 -0.083 0.000 2.656 112 V HA 0.387 4.505 4.120 -0.003 0.000 0.307 112 V C -0.120 175.940 176.094 -0.058 0.000 1.051 112 V CA -0.758 61.498 62.300 -0.073 0.000 0.893 112 V CB 1.996 33.764 31.823 -0.091 0.000 0.999 112 V HN 1.016 nan 8.190 nan 0.000 0.426 113 T N 0.690 115.214 114.554 -0.050 0.000 2.901 113 T HA 0.540 4.888 4.350 -0.003 0.000 0.293 113 T C -0.622 174.047 174.700 -0.051 0.000 1.084 113 T CA -0.763 61.308 62.100 -0.048 0.000 1.008 113 T CB 1.869 70.713 68.868 -0.040 0.000 1.170 113 T HN 0.638 nan 8.240 nan 0.000 0.509 114 Q N 0.779 120.543 119.800 -0.061 0.000 2.289 114 Q HA 0.196 4.534 4.340 -0.003 0.000 0.273 114 Q C 0.475 176.447 176.000 -0.047 0.000 1.029 114 Q CA -0.611 55.151 55.803 -0.070 0.000 0.896 114 Q CB 0.824 29.505 28.738 -0.095 0.000 1.182 114 Q HN 0.691 nan 8.270 nan 0.000 0.385 115 L N 4.172 125.373 121.223 -0.037 0.000 2.023 115 L HA 0.131 4.469 4.340 -0.003 0.000 0.205 115 L C -0.215 176.643 176.870 -0.021 0.000 1.073 115 L CA 2.003 56.828 54.840 -0.025 0.000 0.745 115 L CB 0.180 42.228 42.059 -0.018 0.000 0.900 115 L HN 0.869 nan 8.230 nan 0.000 0.435 116 D N -2.088 118.300 120.400 -0.020 0.000 2.931 116 D HA 0.087 4.725 4.640 -0.003 0.000 0.215 116 D C 0.522 176.815 176.300 -0.012 0.000 1.297 116 D CA 0.139 54.131 54.000 -0.014 0.000 0.892 116 D CB 0.933 41.729 40.800 -0.007 0.000 1.642 116 D HN 0.355 nan 8.370 nan 0.000 0.560 117 E N 2.160 122.352 120.200 -0.013 0.000 2.267 117 E HA -0.233 4.115 4.350 -0.003 0.000 0.197 117 E C 0.615 177.219 176.600 0.006 0.000 0.998 117 E CA 1.126 57.522 56.400 -0.008 0.000 0.830 117 E CB -0.000 29.695 29.700 -0.007 0.000 0.751 117 E HN 0.608 nan 8.360 nan 0.000 0.491 118 E N 0.534 120.737 120.200 0.005 0.000 2.347 118 E HA -0.039 4.310 4.350 -0.003 0.000 0.196 118 E C 1.872 178.482 176.600 0.016 0.000 1.008 118 E CA 0.598 57.004 56.400 0.010 0.000 0.852 118 E CB 0.050 29.754 29.700 0.007 0.000 0.783 118 E HN 0.408 nan 8.360 nan 0.000 0.505 119 L N -0.638 120.595 121.223 0.016 0.000 2.554 119 L HA 0.190 4.528 4.340 -0.003 0.000 0.225 119 L C 1.349 178.246 176.870 0.045 0.000 1.104 119 L CA 0.207 55.061 54.840 0.024 0.000 0.866 119 L CB -0.169 41.900 42.059 0.017 0.000 1.047 119 L HN 0.212 nan 8.230 nan 0.000 0.468 120 G N 0.304 109.134 108.800 0.050 0.000 2.509 120 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.256 120 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.256 120 G C 0.054 175.019 174.900 0.108 0.000 1.152 120 G CA -0.168 44.998 45.100 0.110 0.000 0.951 120 G HN 0.407 nan 8.290 nan 0.000 0.559 121 H N 0.638 119.712 119.070 0.007 0.000 2.966 121 H HA 0.391 4.946 4.556 -0.003 0.000 0.217 121 H C -0.127 175.206 175.328 0.008 0.000 1.906 121 H CA 0.216 56.270 56.048 0.009 0.000 1.351 121 H CB -0.202 29.569 29.762 0.014 0.000 1.722 121 H HN 0.249 nan 8.280 nan 0.000 0.562 122 V N 1.287 121.237 119.914 0.060 0.000 2.417 122 V HA 0.357 4.476 4.120 -0.003 0.000 0.291 122 V C 0.787 176.882 176.094 0.001 0.000 1.024 122 V CA -0.817 61.504 62.300 0.034 0.000 0.861 122 V CB 1.771 33.608 31.823 0.025 0.000 0.985 122 V HN 0.621 nan 8.190 nan 0.000 0.436 123 G N 3.407 112.206 108.800 -0.002 0.000 2.437 123 G HA2 0.589 4.547 3.960 -0.003 0.000 0.319 123 G HA3 0.589 4.547 3.960 -0.003 0.000 0.319 123 G C -1.167 173.717 174.900 -0.026 0.000 1.158 123 G CA -0.561 44.526 45.100 -0.022 0.000 0.899 123 G HN 0.601 nan 8.290 nan 0.000 0.502 124 L N 1.733 122.936 121.223 -0.033 0.000 2.272 124 L HA 0.765 5.103 4.340 -0.003 0.000 0.289 124 L C 0.370 177.216 176.870 -0.039 0.000 1.032 124 L CA -0.866 53.955 54.840 -0.031 0.000 0.810 124 L CB 0.868 42.910 42.059 -0.029 0.000 1.205 124 L HN 0.621 nan 8.230 nan 0.000 0.422 125 A N 5.362 128.158 122.820 -0.040 0.000 2.290 125 A HA 0.756 5.075 4.320 -0.003 0.000 0.310 125 A C -0.435 177.123 177.584 -0.043 0.000 1.202 125 A CA -0.401 51.606 52.037 -0.050 0.000 0.837 125 A CB 0.558 19.525 19.000 -0.055 0.000 1.139 125 A HN 0.820 nan 8.150 nan 0.000 0.509 126 Q N 1.392 121.164 119.800 -0.046 0.000 2.495 126 Q HA 0.416 4.754 4.340 -0.003 0.000 0.287 126 Q C -2.742 173.233 176.000 -0.042 0.000 1.078 126 Q CA -2.182 53.598 55.803 -0.039 0.000 0.793 126 Q CB 2.209 30.927 28.738 -0.034 0.000 1.459 126 Q HN 0.444 nan 8.270 nan 0.000 0.422 127 P HA -0.056 nan 4.420 nan 0.000 0.264 127 P C -0.614 176.664 177.300 -0.037 0.000 1.183 127 P CA 0.494 63.574 63.100 -0.034 0.000 0.763 127 P CB 0.536 32.221 31.700 -0.026 0.000 0.807 128 G N 1.055 109.831 108.800 -0.040 0.000 3.234 128 G HA2 0.438 4.396 3.960 -0.003 0.000 0.159 128 G HA3 0.438 4.396 3.960 -0.003 0.000 0.159 128 G C -0.779 174.102 174.900 -0.031 0.000 1.175 128 G CA -0.262 44.813 45.100 -0.041 0.000 0.900 128 G HN 0.484 nan 8.290 nan 0.000 0.621 129 S N 0.892 116.574 115.700 -0.030 0.000 2.480 129 S HA 0.538 5.007 4.470 -0.003 0.000 0.286 129 S C -1.641 172.948 174.600 -0.018 0.000 1.180 129 S CA -1.476 56.711 58.200 -0.020 0.000 1.075 129 S CB 1.980 65.170 63.200 -0.017 0.000 0.996 129 S HN 0.298 nan 8.310 nan 0.000 0.487 130 P HA 0.164 nan 4.420 nan 0.000 0.261 130 P C 0.618 177.918 177.300 0.001 0.000 1.268 130 P CA 0.010 63.106 63.100 -0.007 0.000 0.833 130 P CB 0.230 31.927 31.700 -0.005 0.000 1.231 131 K N 0.005 120.405 120.400 0.001 0.000 2.009 131 K HA -0.158 4.160 4.320 -0.003 0.000 0.210 131 K C 2.042 178.649 176.600 0.011 0.000 1.049 131 K CA 1.240 57.531 56.287 0.007 0.000 0.929 131 K CB -0.784 31.719 32.500 0.005 0.000 0.714 131 K HN 0.090 nan 8.250 nan 0.000 0.440 132 L N 1.666 122.894 121.223 0.008 0.000 1.976 132 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 132 L C 2.038 178.918 176.870 0.017 0.000 1.071 132 L CA 1.598 56.444 54.840 0.011 0.000 0.746 132 L CB -0.395 41.668 42.059 0.006 0.000 0.890 132 L HN 0.162 nan 8.230 nan 0.000 0.432 133 I N -0.257 120.321 120.570 0.014 0.000 2.286 133 I HA -0.332 3.837 4.170 -0.003 0.000 0.248 133 I C 2.196 178.334 176.117 0.035 0.000 1.115 133 I CA 1.713 63.026 61.300 0.023 0.000 1.392 133 I CB -0.524 37.483 38.000 0.012 0.000 1.065 133 I HN 0.454 nan 8.210 nan 0.000 0.418 134 N N -0.154 118.562 118.700 0.027 0.000 2.166 134 N HA -0.206 4.532 4.740 -0.003 0.000 0.186 134 N C 2.016 177.553 175.510 0.045 0.000 1.019 134 N CA 1.391 54.460 53.050 0.031 0.000 0.856 134 N CB -0.048 38.452 38.487 0.022 0.000 0.993 134 N HN 0.199 nan 8.380 nan 0.000 0.426 135 S N 0.748 116.475 115.700 0.046 0.000 2.368 135 S HA 0.010 4.478 4.470 -0.003 0.000 0.224 135 S C 1.900 176.562 174.600 0.102 0.000 1.029 135 S CA 0.660 58.896 58.200 0.060 0.000 0.988 135 S CB -0.149 63.080 63.200 0.048 0.000 0.838 135 S HN 0.204 nan 8.310 nan 0.000 0.462 136 L N 0.964 122.252 121.223 0.110 0.000 2.046 136 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 136 L C 2.439 179.445 176.870 0.228 0.000 1.077 136 L CA 1.094 56.056 54.840 0.203 0.000 0.747 136 L CB -0.566 41.562 42.059 0.115 0.000 0.896 136 L HN 0.339 nan 8.230 nan 0.000 0.432 137 L N -0.705 120.595 121.223 0.128 0.000 2.046 137 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 137 L C 2.747 179.658 176.870 0.069 0.000 1.077 137 L CA 1.032 55.927 54.840 0.092 0.000 0.747 137 L CB -0.599 41.496 42.059 0.061 0.000 0.896 137 L HN 0.275 nan 8.230 nan 0.000 0.432 138 E N 0.367 120.606 120.200 0.065 0.000 2.110 138 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 138 E C 1.540 178.160 176.600 0.033 0.000 0.988 138 E CA 1.196 57.622 56.400 0.044 0.000 0.804 138 E CB -0.461 29.265 29.700 0.043 0.000 0.745 138 E HN 0.626 nan 8.360 nan 0.000 0.458 139 N N -0.480 118.258 118.700 0.065 0.000 2.461 139 N HA 0.040 4.778 4.740 -0.003 0.000 0.188 139 N C 0.719 176.115 175.510 -0.190 0.000 1.134 139 N CA 0.326 53.384 53.050 0.012 0.000 0.878 139 N CB 0.530 39.124 38.487 0.179 0.000 0.972 139 N HN 0.201 nan 8.380 nan 0.000 0.456 140 G N 0.113 108.839 108.800 -0.123 0.000 2.141 140 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.242 140 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.242 140 G C -0.397 174.364 174.900 -0.232 0.000 0.982 140 G CA -0.252 44.735 45.100 -0.188 0.000 0.662 140 G HN 0.316 nan 8.290 nan 0.000 0.527 141 Y N -1.329 118.992 120.300 0.035 0.000 2.403 141 Y HA 0.651 5.199 4.550 -0.003 0.000 0.323 141 Y C 0.507 176.431 175.900 0.041 0.000 1.226 141 Y CA -1.143 56.981 58.100 0.041 0.000 1.235 141 Y CB 1.402 39.885 38.460 0.038 0.000 1.248 141 Y HN 0.158 nan 8.280 nan 0.000 0.489 142 L N 5.264 126.625 121.223 0.230 0.000 2.283 142 L HA 0.557 4.895 4.340 -0.003 0.000 0.281 142 L C -2.907 174.041 176.870 0.129 0.000 1.033 142 L CA -2.511 52.412 54.840 0.139 0.000 0.848 142 L CB 0.550 42.680 42.059 0.119 0.000 1.226 142 L HN 0.278 nan 8.230 nan 0.000 0.429 143 P HA 0.174 nan 4.420 nan 0.000 0.276 143 P C -1.167 176.176 177.300 0.072 0.000 1.235 143 P CA -0.067 63.077 63.100 0.074 0.000 0.772 143 P CB 1.104 32.835 31.700 0.052 0.000 0.871 144 V N 5.166 125.136 119.914 0.094 0.000 2.349 144 V HA 0.199 4.318 4.120 -0.003 0.000 0.284 144 V C -0.069 176.114 176.094 0.147 0.000 1.014 144 V CA -0.588 61.791 62.300 0.132 0.000 0.826 144 V CB 1.720 33.639 31.823 0.160 0.000 1.009 144 V HN 0.218 nan 8.190 nan 0.000 0.431 145 V N 4.369 124.344 119.914 0.102 0.000 2.370 145 V HA 0.477 4.596 4.120 -0.003 0.000 0.279 145 V C 0.641 176.647 176.094 -0.146 0.000 1.029 145 V CA -0.402 61.914 62.300 0.027 0.000 0.870 145 V CB 1.715 33.531 31.823 -0.012 0.000 0.984 145 V HN 0.938 nan 8.190 nan 0.000 0.451 146 S N 2.986 118.580 115.700 -0.177 0.000 2.632 146 S HA 0.243 4.712 4.470 -0.003 0.000 0.267 146 S C 0.869 175.325 174.600 -0.241 0.000 1.276 146 S CA 0.024 57.929 58.200 -0.492 0.000 0.998 146 S CB 1.328 64.449 63.200 -0.131 0.000 0.953 146 S HN 1.013 nan 8.310 nan 0.000 0.547 147 S N 0.672 116.229 115.700 -0.237 0.000 2.763 147 S HA 0.284 4.752 4.470 -0.003 0.000 0.237 147 S C 0.208 174.788 174.600 -0.034 0.000 0.966 147 S CA -0.632 57.500 58.200 -0.114 0.000 1.017 147 S CB -0.775 62.367 63.200 -0.097 0.000 0.780 147 S HN 0.603 nan 8.310 nan 0.000 0.476 148 I N 2.136 122.729 120.570 0.038 0.000 2.428 148 I HA 0.672 4.840 4.170 -0.003 0.000 0.296 148 I C 0.917 177.083 176.117 0.081 0.000 0.985 148 I CA -0.232 61.148 61.300 0.133 0.000 1.260 148 I CB 0.972 39.125 38.000 0.255 0.000 1.389 148 I HN 0.394 nan 8.210 nan 0.000 0.484 149 G N 4.077 112.883 108.800 0.010 0.000 3.105 149 G HA2 0.682 4.640 3.960 -0.003 0.000 0.277 149 G HA3 0.682 4.640 3.960 -0.003 0.000 0.277 149 G C -1.643 173.238 174.900 -0.031 0.000 1.375 149 G CA -0.523 44.442 45.100 -0.224 0.000 0.962 149 G HN 0.441 nan 8.290 nan 0.000 0.541 150 V N -0.179 119.673 119.914 -0.102 0.000 2.969 150 V HA 0.701 4.819 4.120 -0.003 0.000 0.304 150 V C 0.184 176.268 176.094 -0.017 0.000 1.192 150 V CA 0.074 62.394 62.300 0.034 0.000 0.962 150 V CB 1.910 33.833 31.823 0.166 0.000 1.045 150 V HN 1.391 nan 8.190 nan 0.000 0.428 151 T N 1.361 115.914 114.554 -0.001 0.000 2.816 151 T HA 0.295 4.643 4.350 -0.003 0.000 0.282 151 T C 0.649 175.346 174.700 -0.006 0.000 0.993 151 T CA -0.061 62.027 62.100 -0.020 0.000 0.994 151 T CB 0.855 69.705 68.868 -0.030 0.000 1.025 151 T HN 0.675 nan 8.240 nan 0.000 0.529 152 D N 0.472 120.864 120.400 -0.013 0.000 2.309 152 D HA -0.050 4.588 4.640 -0.003 0.000 0.212 152 D C 1.426 177.728 176.300 0.003 0.000 0.968 152 D CA 0.981 54.978 54.000 -0.005 0.000 0.882 152 D CB -0.042 40.751 40.800 -0.010 0.000 0.918 152 D HN 0.668 nan 8.370 nan 0.000 0.503 153 E N -0.584 119.616 120.200 0.001 0.000 2.489 153 E HA 0.253 4.601 4.350 -0.003 0.000 0.193 153 E C 1.300 177.912 176.600 0.019 0.000 1.057 153 E CA 0.339 56.743 56.400 0.006 0.000 0.866 153 E CB 0.146 29.845 29.700 -0.003 0.000 0.916 153 E HN 0.222 nan 8.360 nan 0.000 0.500 154 G N 0.615 109.432 108.800 0.029 0.000 2.132 154 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.228 154 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.228 154 G C -0.155 174.785 174.900 0.067 0.000 1.000 154 G CA -0.317 44.813 45.100 0.050 0.000 0.693 154 G HN 0.088 nan 8.290 nan 0.000 0.515 155 Q N -0.065 119.769 119.800 0.058 0.000 2.278 155 Q HA 0.542 4.880 4.340 -0.003 0.000 0.257 155 Q C 0.906 176.980 176.000 0.124 0.000 0.928 155 Q CA -0.437 55.420 55.803 0.090 0.000 0.932 155 Q CB 1.464 30.204 28.738 0.003 0.000 1.221 155 Q HN 0.496 nan 8.270 nan 0.000 0.434 156 L N 2.987 124.329 121.223 0.199 0.000 2.453 156 L HA 0.242 4.580 4.340 -0.003 0.000 0.272 156 L C 0.217 177.223 176.870 0.226 0.000 1.182 156 L CA 0.295 55.257 54.840 0.204 0.000 0.858 156 L CB 0.286 42.446 42.059 0.168 0.000 1.120 156 L HN 0.339 nan 8.230 nan 0.000 0.474 157 M N 3.093 122.781 119.600 0.148 0.000 2.395 157 M HA 0.274 4.752 4.480 -0.003 0.000 0.307 157 M C -0.797 175.554 176.300 0.085 0.000 1.091 157 M CA -0.815 54.547 55.300 0.103 0.000 0.919 157 M CB 1.705 34.322 32.600 0.027 0.000 1.662 157 M HN 0.384 nan 8.290 nan 0.000 0.440 158 N N 2.304 121.052 118.700 0.080 0.000 2.414 158 N HA 0.490 5.228 4.740 -0.003 0.000 0.256 158 N C -1.676 173.850 175.510 0.027 0.000 1.029 158 N CA -0.181 52.902 53.050 0.055 0.000 0.948 158 N CB 0.844 39.365 38.487 0.057 0.000 1.102 158 N HN 0.426 nan 8.380 nan 0.000 0.496 159 V N 3.748 123.666 119.914 0.007 0.000 2.483 159 V HA 0.314 4.433 4.120 -0.003 0.000 0.295 159 V C 0.598 176.684 176.094 -0.012 0.000 1.035 159 V CA -1.255 61.038 62.300 -0.011 0.000 0.896 159 V CB 1.424 33.227 31.823 -0.034 0.000 0.986 159 V HN 0.749 nan 8.190 nan 0.000 0.447 160 N N 3.067 121.761 118.700 -0.010 0.000 2.411 160 N HA -0.008 4.730 4.740 -0.003 0.000 0.261 160 N C 1.172 176.672 175.510 -0.017 0.000 1.248 160 N CA 0.610 53.656 53.050 -0.007 0.000 0.885 160 N CB 1.675 40.159 38.487 -0.004 0.000 1.062 160 N HN 0.850 nan 8.380 nan 0.000 0.471 161 A N 4.377 127.188 122.820 -0.016 0.000 1.978 161 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 161 A C 1.616 179.186 177.584 -0.023 0.000 1.170 161 A CA 1.443 53.463 52.037 -0.029 0.000 0.636 161 A CB -0.140 18.848 19.000 -0.019 0.000 0.810 161 A HN 0.811 nan 8.150 nan 0.000 0.448 162 D N -0.307 120.087 120.400 -0.010 0.000 2.117 162 D HA -0.143 4.495 4.640 -0.003 0.000 0.198 162 D C 2.158 178.448 176.300 -0.016 0.000 0.982 162 D CA 1.454 55.449 54.000 -0.008 0.000 0.828 162 D CB -0.434 40.367 40.800 0.001 0.000 0.967 162 D HN 0.643 nan 8.370 nan 0.000 0.464 163 Q N 0.493 120.283 119.800 -0.018 0.000 2.167 163 Q HA -0.036 4.302 4.340 -0.003 0.000 0.202 163 Q C 2.192 178.173 176.000 -0.032 0.000 0.970 163 Q CA 1.179 56.969 55.803 -0.022 0.000 0.855 163 Q CB -0.061 28.665 28.738 -0.020 0.000 0.911 163 Q HN 0.195 nan 8.270 nan 0.000 0.438 164 A N 1.276 124.072 122.820 -0.040 0.000 1.898 164 A HA -0.064 4.254 4.320 -0.003 0.000 0.216 164 A C 2.327 179.880 177.584 -0.052 0.000 1.181 164 A CA 1.439 53.444 52.037 -0.054 0.000 0.620 164 A CB -0.695 18.264 19.000 -0.068 0.000 0.819 164 A HN 0.377 nan 8.150 nan 0.000 0.442 165 A N -0.037 122.756 122.820 -0.044 0.000 1.877 165 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 165 A C 2.467 180.030 177.584 -0.035 0.000 1.186 165 A CA 2.654 54.667 52.037 -0.041 0.000 0.620 165 A CB -1.496 17.484 19.000 -0.033 0.000 0.822 165 A HN 0.754 nan 8.150 nan 0.000 0.443 166 T N -1.839 112.697 114.554 -0.029 0.000 2.746 166 T HA 0.020 4.368 4.350 -0.003 0.000 0.267 166 T C 1.947 176.630 174.700 -0.028 0.000 1.039 166 T CA 1.723 63.808 62.100 -0.025 0.000 1.142 166 T CB -0.651 68.206 68.868 -0.020 0.000 0.866 166 T HN 0.588 nan 8.240 nan 0.000 0.444 167 A N 1.248 124.048 122.820 -0.033 0.000 1.933 167 A HA 0.167 4.485 4.320 -0.003 0.000 0.218 167 A C 2.306 179.867 177.584 -0.038 0.000 1.175 167 A CA 1.412 53.428 52.037 -0.036 0.000 0.628 167 A CB -0.828 18.145 19.000 -0.044 0.000 0.814 167 A HN 0.459 nan 8.150 nan 0.000 0.444 168 L N -0.548 120.650 121.223 -0.042 0.000 2.109 168 L HA 0.075 4.414 4.340 -0.003 0.000 0.207 168 L C 2.644 179.495 176.870 -0.032 0.000 1.086 168 L CA 1.779 56.595 54.840 -0.040 0.000 0.760 168 L CB -0.663 41.369 42.059 -0.045 0.000 0.910 168 L HN 0.328 nan 8.230 nan 0.000 0.437 169 A N -0.384 122.417 122.820 -0.030 0.000 1.877 169 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 169 A C 2.457 180.029 177.584 -0.020 0.000 1.186 169 A CA 1.816 53.838 52.037 -0.025 0.000 0.620 169 A CB -1.146 17.839 19.000 -0.025 0.000 0.822 169 A HN 0.527 nan 8.150 nan 0.000 0.443 170 A N -1.037 121.771 122.820 -0.020 0.000 1.902 170 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 170 A C 2.308 179.882 177.584 -0.017 0.000 1.181 170 A CA 2.327 54.354 52.037 -0.017 0.000 0.623 170 A CB -1.335 17.654 19.000 -0.018 0.000 0.818 170 A HN 0.436 nan 8.150 nan 0.000 0.443 171 T N 0.446 114.987 114.554 -0.021 0.000 2.720 171 T HA -0.092 4.257 4.350 -0.003 0.000 0.268 171 T C 1.600 176.291 174.700 -0.015 0.000 1.037 171 T CA 1.651 63.738 62.100 -0.021 0.000 1.144 171 T CB -0.320 68.531 68.868 -0.028 0.000 0.864 171 T HN 0.390 nan 8.240 nan 0.000 0.444 172 L N -0.010 121.204 121.223 -0.014 0.000 2.529 172 L HA 0.320 4.659 4.340 -0.003 0.000 0.223 172 L C 1.726 178.592 176.870 -0.006 0.000 1.113 172 L CA 0.183 55.017 54.840 -0.009 0.000 0.861 172 L CB -0.404 41.649 42.059 -0.010 0.000 1.012 172 L HN 0.441 nan 8.230 nan 0.000 0.461 173 G N 1.227 110.022 108.800 -0.007 0.000 2.246 173 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.273 173 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.273 173 G C 0.213 175.111 174.900 -0.003 0.000 1.055 173 G CA 0.233 45.331 45.100 -0.004 0.000 0.851 173 G HN 0.505 nan 8.290 nan 0.000 0.500 174 A N -0.400 122.415 122.820 -0.009 0.000 2.295 174 A HA 0.695 5.014 4.320 -0.003 0.000 0.318 174 A C 0.338 177.913 177.584 -0.014 0.000 1.134 174 A CA -0.427 51.603 52.037 -0.011 0.000 0.827 174 A CB 0.793 19.780 19.000 -0.021 0.000 1.136 174 A HN 0.252 nan 8.150 nan 0.000 0.493 175 D N -0.355 120.037 120.400 -0.014 0.000 2.360 175 D HA 0.429 5.067 4.640 -0.003 0.000 0.242 175 D C -0.701 175.579 176.300 -0.034 0.000 1.184 175 D CA 0.445 54.436 54.000 -0.015 0.000 0.930 175 D CB 1.221 42.017 40.800 -0.007 0.000 1.161 175 D HN 0.311 nan 8.370 nan 0.000 0.447 176 L N 1.152 122.357 121.223 -0.030 0.000 2.455 176 L HA 0.525 4.863 4.340 -0.003 0.000 0.264 176 L C -1.541 175.311 176.870 -0.030 0.000 0.968 176 L CA -0.405 54.412 54.840 -0.038 0.000 0.827 176 L CB 1.629 43.672 42.059 -0.027 0.000 1.317 176 L HN 0.321 nan 8.230 nan 0.000 0.407 177 I N 5.875 126.421 120.570 -0.041 0.000 2.468 177 I HA 0.370 4.538 4.170 -0.003 0.000 0.285 177 I C -1.075 175.041 176.117 -0.002 0.000 1.039 177 I CA -0.490 60.803 61.300 -0.011 0.000 1.074 177 I CB 1.859 39.858 38.000 -0.003 0.000 1.228 177 I HN 0.442 nan 8.210 nan 0.000 0.436 178 L N 7.072 128.305 121.223 0.017 0.000 2.262 178 L HA 0.499 4.837 4.340 -0.003 0.000 0.288 178 L C -0.475 176.431 176.870 0.061 0.000 1.035 178 L CA -0.477 54.380 54.840 0.029 0.000 0.820 178 L CB 0.846 42.918 42.059 0.021 0.000 1.204 178 L HN 0.388 nan 8.230 nan 0.000 0.424 179 L N 3.565 124.845 121.223 0.094 0.000 2.276 179 L HA 0.502 4.840 4.340 -0.003 0.000 0.286 179 L C 0.409 177.419 176.870 0.234 0.000 1.061 179 L CA -0.071 54.869 54.840 0.167 0.000 0.807 179 L CB 1.529 43.727 42.059 0.231 0.000 1.177 179 L HN 0.734 nan 8.230 nan 0.000 0.429 180 S N -0.030 115.791 115.700 0.201 0.000 2.740 180 S HA 0.392 4.861 4.470 -0.003 0.000 0.300 180 S C 0.190 174.817 174.600 0.045 0.000 1.147 180 S CA -0.874 57.450 58.200 0.206 0.000 0.871 180 S CB 1.875 65.125 63.200 0.083 0.000 1.173 180 S HN 0.537 nan 8.310 nan 0.000 0.510 181 D N 0.547 121.005 120.400 0.096 0.000 2.144 181 D HA 0.008 4.646 4.640 -0.003 0.000 0.200 181 D C 1.237 177.328 176.300 -0.349 0.000 0.978 181 D CA 1.478 55.374 54.000 -0.172 0.000 0.833 181 D CB -0.501 40.338 40.800 0.066 0.000 0.961 181 D HN 0.549 nan 8.370 nan 0.000 0.470 182 V N -1.911 117.896 119.914 -0.179 0.000 2.834 182 V HA 0.437 4.555 4.120 -0.003 0.000 0.313 182 V C 0.438 176.449 176.094 -0.138 0.000 1.060 182 V CA -0.915 61.292 62.300 -0.155 0.000 0.989 182 V CB 1.917 33.694 31.823 -0.076 0.000 1.041 182 V HN -0.224 nan 8.190 nan 0.000 0.459 183 S N 2.836 118.472 115.700 -0.105 0.000 3.900 183 S HA 0.537 5.005 4.470 -0.003 0.000 0.248 183 S C 0.830 175.406 174.600 -0.041 0.000 1.310 183 S CA 0.586 58.745 58.200 -0.069 0.000 0.915 183 S CB -1.062 62.118 63.200 -0.034 0.000 1.588 183 S HN 1.946 nan 8.310 nan 0.000 0.472 184 G N 2.758 111.537 108.800 -0.036 0.000 2.525 184 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.248 184 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.248 184 G C -0.510 174.381 174.900 -0.015 0.000 1.238 184 G CA -0.623 44.467 45.100 -0.018 0.000 0.926 184 G HN 0.486 nan 8.290 nan 0.000 0.574 185 I N 1.628 122.193 120.570 -0.009 0.000 2.365 185 I HA 0.479 4.647 4.170 -0.003 0.000 0.291 185 I C 0.899 177.011 176.117 -0.009 0.000 1.004 185 I CA -0.444 60.852 61.300 -0.007 0.000 1.311 185 I CB 0.452 38.450 38.000 -0.004 0.000 1.401 185 I HN 0.475 nan 8.210 nan 0.000 0.491 186 L N 5.175 126.393 121.223 -0.009 0.000 2.343 186 L HA 0.375 4.714 4.340 -0.003 0.000 0.275 186 L C 0.367 177.233 176.870 -0.007 0.000 1.056 186 L CA -0.943 53.891 54.840 -0.010 0.000 0.804 186 L CB 1.211 43.263 42.059 -0.012 0.000 1.203 186 L HN 0.579 nan 8.230 nan 0.000 0.440 187 D N 1.130 121.526 120.400 -0.007 0.000 2.469 187 D HA 0.123 4.761 4.640 -0.003 0.000 0.278 187 D C 1.309 177.606 176.300 -0.005 0.000 1.231 187 D CA -0.150 53.847 54.000 -0.006 0.000 1.075 187 D CB 0.290 41.087 40.800 -0.006 0.000 1.121 187 D HN 0.530 nan 8.370 nan 0.000 0.571 188 G N -0.985 107.813 108.800 -0.004 0.000 2.450 188 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.220 188 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.220 188 G C 1.146 176.043 174.900 -0.004 0.000 1.130 188 G CA 0.452 45.550 45.100 -0.004 0.000 0.760 188 G HN 0.300 nan 8.290 nan 0.000 0.557 189 K N 0.333 120.730 120.400 -0.005 0.000 2.417 189 K HA 0.187 4.506 4.320 -0.003 0.000 0.196 189 K C 1.504 178.100 176.600 -0.007 0.000 1.023 189 K CA 0.385 56.668 56.287 -0.006 0.000 1.122 189 K CB 0.084 32.580 32.500 -0.006 0.000 0.850 189 K HN 0.364 nan 8.250 nan 0.000 0.521 190 G N 1.844 110.640 108.800 -0.008 0.000 2.147 190 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.244 190 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.244 190 G C -0.185 174.708 174.900 -0.011 0.000 1.005 190 G CA 0.086 45.180 45.100 -0.009 0.000 0.713 190 G HN 0.393 nan 8.290 nan 0.000 0.515 191 Q N -0.583 119.211 119.800 -0.011 0.000 2.222 191 Q HA 0.435 4.773 4.340 -0.003 0.000 0.252 191 Q C 0.694 176.687 176.000 -0.012 0.000 0.926 191 Q CA -0.927 54.869 55.803 -0.012 0.000 0.899 191 Q CB 1.544 30.275 28.738 -0.011 0.000 1.250 191 Q HN 0.426 nan 8.270 nan 0.000 0.441 192 R N 2.295 122.787 120.500 -0.013 0.000 2.538 192 R HA 0.077 4.415 4.340 -0.003 0.000 0.282 192 R C -0.811 175.483 176.300 -0.010 0.000 1.009 192 R CA 0.210 56.302 56.100 -0.013 0.000 1.063 192 R CB 0.214 30.505 30.300 -0.014 0.000 0.945 192 R HN 0.557 nan 8.270 nan 0.000 0.414 193 I N 5.280 125.844 120.570 -0.009 0.000 2.307 193 I HA 0.125 4.294 4.170 -0.003 0.000 0.289 193 I C 1.229 177.342 176.117 -0.006 0.000 1.021 193 I CA -0.335 60.961 61.300 -0.006 0.000 1.224 193 I CB 1.693 39.690 38.000 -0.005 0.000 1.376 193 I HN 0.854 nan 8.210 nan 0.000 0.470 194 A N 5.905 128.722 122.820 -0.005 0.000 1.883 194 A HA -0.078 4.241 4.320 -0.003 0.000 0.217 194 A C 0.810 178.394 177.584 -0.001 0.000 1.186 194 A CA 1.367 53.401 52.037 -0.004 0.000 0.624 194 A CB -0.085 18.913 19.000 -0.004 0.000 0.822 194 A HN 0.744 nan 8.150 nan 0.000 0.444 195 E N -2.147 118.052 120.200 -0.001 0.000 2.317 195 E HA 0.586 4.935 4.350 -0.003 0.000 0.270 195 E C -1.390 175.210 176.600 -0.000 0.000 0.885 195 E CA -0.723 55.677 56.400 0.000 0.000 0.760 195 E CB 1.882 31.582 29.700 0.001 0.000 1.227 195 E HN 0.267 nan 8.360 nan 0.000 0.434 196 M N 1.842 121.442 119.600 0.001 0.000 2.326 196 M HA 0.324 4.802 4.480 -0.003 0.000 0.292 196 M C -1.193 175.107 176.300 0.001 0.000 1.081 196 M CA -0.226 55.074 55.300 0.000 0.000 0.919 196 M CB 2.032 34.632 32.600 0.000 0.000 1.634 196 M HN 0.584 nan 8.290 nan 0.000 0.451 197 T N 1.345 115.899 114.554 0.000 0.000 2.926 197 T HA 0.849 5.197 4.350 -0.003 0.000 0.289 197 T C 0.787 175.487 174.700 -0.000 0.000 1.054 197 T CA -0.352 61.748 62.100 0.000 0.000 1.015 197 T CB 1.369 70.237 68.868 0.000 0.000 1.167 197 T HN 0.734 nan 8.240 nan 0.000 0.526 198 A N 0.597 123.417 122.820 -0.001 0.000 1.933 198 A HA 0.242 4.561 4.320 -0.003 0.000 0.218 198 A C 2.553 180.137 177.584 -0.001 0.000 1.175 198 A CA 1.861 53.898 52.037 -0.001 0.000 0.628 198 A CB -1.540 17.460 19.000 -0.001 0.000 0.814 198 A HN 1.261 nan 8.150 nan 0.000 0.444 199 A N -0.075 122.744 122.820 -0.001 0.000 1.877 199 A HA -0.199 4.119 4.320 -0.003 0.000 0.216 199 A C 2.166 179.749 177.584 -0.001 0.000 1.186 199 A CA 2.060 54.096 52.037 -0.001 0.000 0.620 199 A CB -0.475 18.525 19.000 -0.001 0.000 0.822 199 A HN 0.555 nan 8.150 nan 0.000 0.443 200 K N -0.396 120.003 120.400 -0.001 0.000 2.097 200 K HA -0.036 4.283 4.320 -0.003 0.000 0.205 200 K C 2.144 178.744 176.600 -0.001 0.000 1.050 200 K CA 1.134 57.420 56.287 -0.001 0.000 0.938 200 K CB -0.327 32.173 32.500 -0.001 0.000 0.718 200 K HN 0.346 nan 8.250 nan 0.000 0.442 201 A N 1.593 124.413 122.820 -0.001 0.000 1.902 201 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 201 A C 2.017 179.600 177.584 -0.001 0.000 1.181 201 A CA 1.878 53.914 52.037 -0.001 0.000 0.623 201 A CB -0.609 18.391 19.000 -0.001 0.000 0.818 201 A HN 0.632 nan 8.150 nan 0.000 0.443 202 E N -0.738 119.461 120.200 -0.001 0.000 2.077 202 E HA -0.253 4.096 4.350 -0.003 0.000 0.193 202 E C 2.093 178.692 176.600 -0.001 0.000 0.989 202 E CA 1.332 57.731 56.400 -0.001 0.000 0.800 202 E CB -0.145 29.555 29.700 -0.001 0.000 0.746 202 E HN 0.587 nan 8.360 nan 0.000 0.452 203 Q N 0.408 120.207 119.800 -0.001 0.000 2.050 203 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 203 Q C 2.541 178.540 176.000 -0.001 0.000 0.980 203 Q CA 1.139 56.941 55.803 -0.001 0.000 0.840 203 Q CB -0.356 28.381 28.738 -0.001 0.000 0.898 203 Q HN 0.425 nan 8.270 nan 0.000 0.424 204 L N 0.106 121.328 121.223 -0.001 0.000 2.083 204 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 204 L C 2.413 179.283 176.870 -0.001 0.000 1.083 204 L CA 0.853 55.693 54.840 -0.001 0.000 0.752 204 L CB -0.466 41.592 42.059 -0.001 0.000 0.899 204 L HN 0.165 nan 8.230 nan 0.000 0.433 205 I N -0.374 120.195 120.570 -0.000 0.000 2.252 205 I HA -0.239 3.930 4.170 -0.003 0.000 0.245 205 I C 2.422 178.539 176.117 -0.000 0.000 1.102 205 I CA 1.209 62.509 61.300 -0.000 0.000 1.385 205 I CB -0.264 37.736 38.000 -0.000 0.000 1.064 205 I HN 0.254 nan 8.210 nan 0.000 0.414 206 E N 0.613 120.813 120.200 -0.000 0.000 2.110 206 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 206 E C 1.945 178.545 176.600 -0.000 0.000 0.988 206 E CA 1.066 57.466 56.400 -0.000 0.000 0.804 206 E CB -0.096 29.604 29.700 -0.001 0.000 0.745 206 E HN 0.582 nan 8.360 nan 0.000 0.458 207 Q N -0.717 119.083 119.800 -0.001 0.000 2.444 207 Q HA 0.052 4.390 4.340 -0.003 0.000 0.206 207 Q C 1.010 177.010 176.000 -0.000 0.000 0.948 207 Q CA 0.432 56.234 55.803 -0.001 0.000 0.946 207 Q CB 0.660 29.398 28.738 -0.001 0.000 1.027 207 Q HN 0.409 nan 8.270 nan 0.000 0.513 208 G N 0.820 109.620 108.800 -0.000 0.000 2.148 208 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.254 208 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.254 208 G C 0.718 175.618 174.900 0.000 0.000 0.981 208 G CA 0.310 45.410 45.100 0.000 0.000 0.670 208 G HN 0.313 nan 8.290 nan 0.000 0.528 209 I N 0.218 120.787 120.570 -0.000 0.000 2.277 209 I HA 0.160 4.329 4.170 -0.003 0.000 0.243 209 I C 1.791 177.908 176.117 -0.000 0.000 1.094 209 I CA 0.922 62.221 61.300 -0.001 0.000 1.393 209 I CB -0.612 37.387 38.000 -0.001 0.000 1.078 209 I HN 0.228 nan 8.210 nan 0.000 0.417 210 I N 1.999 122.569 120.570 -0.000 0.000 2.315 210 I HA 0.158 4.326 4.170 -0.003 0.000 0.291 210 I C 0.421 176.539 176.117 0.002 0.000 1.006 210 I CA -0.043 61.257 61.300 0.001 0.000 1.265 210 I CB 1.071 39.072 38.000 0.000 0.000 1.387 210 I HN 0.219 nan 8.210 nan 0.000 0.475 211 T N 0.414 114.970 114.554 0.003 0.000 2.804 211 T HA 0.503 4.852 4.350 -0.003 0.000 0.290 211 T C -0.257 174.446 174.700 0.005 0.000 1.099 211 T CA -0.538 61.564 62.100 0.003 0.000 1.011 211 T CB 2.147 71.017 68.868 0.003 0.000 1.291 211 T HN 0.701 nan 8.240 nan 0.000 0.523 212 D N 0.071 120.475 120.400 0.006 0.000 3.321 212 D HA -0.190 4.448 4.640 -0.003 0.000 0.178 212 D C 1.627 177.931 176.300 0.007 0.000 1.208 212 D CA 2.792 56.796 54.000 0.007 0.000 1.074 212 D CB -1.409 39.396 40.800 0.009 0.000 0.560 212 D HN 1.069 nan 8.370 nan 0.000 0.618 213 G N -1.513 107.292 108.800 0.010 0.000 2.509 213 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.218 213 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.218 213 G C 1.435 176.341 174.900 0.009 0.000 1.124 213 G CA 1.401 46.507 45.100 0.010 0.000 0.776 213 G HN 0.419 nan 8.290 nan 0.000 0.547 214 M N 0.572 120.177 119.600 0.009 0.000 2.296 214 M HA 0.162 4.640 4.480 -0.003 0.000 0.265 214 M C 2.152 178.455 176.300 0.005 0.000 1.064 214 M CA 0.955 56.259 55.300 0.007 0.000 1.109 214 M CB -0.346 32.258 32.600 0.006 0.000 1.396 214 M HN 0.246 nan 8.290 nan 0.000 0.430 215 I N -1.540 119.033 120.570 0.004 0.000 2.315 215 I HA -0.231 3.937 4.170 -0.003 0.000 0.248 215 I C 1.989 178.107 176.117 0.002 0.000 1.117 215 I CA 0.735 62.036 61.300 0.002 0.000 1.404 215 I CB -0.441 37.560 38.000 0.002 0.000 1.071 215 I HN 0.045 nan 8.210 nan 0.000 0.419 216 V N 1.013 120.928 119.914 0.003 0.000 2.358 216 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 216 V C 2.521 178.615 176.094 0.001 0.000 1.047 216 V CA 1.773 64.074 62.300 0.001 0.000 1.035 216 V CB -0.674 31.151 31.823 0.002 0.000 0.658 216 V HN 0.402 nan 8.190 nan 0.000 0.452 217 K N -0.072 120.330 120.400 0.004 0.000 2.026 217 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 217 K C 2.244 178.846 176.600 0.003 0.000 1.048 217 K CA 1.770 58.059 56.287 0.005 0.000 0.929 217 K CB -0.313 32.192 32.500 0.009 0.000 0.713 217 K HN 0.288 nan 8.250 nan 0.000 0.439 218 V N 2.030 121.946 119.914 0.002 0.000 2.358 218 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 218 V C 1.642 177.735 176.094 -0.001 0.000 1.047 218 V CA 1.987 64.288 62.300 0.001 0.000 1.035 218 V CB -0.477 31.346 31.823 0.001 0.000 0.658 218 V HN 0.427 nan 8.190 nan 0.000 0.452 219 N N 0.801 119.500 118.700 -0.001 0.000 2.166 219 N HA -0.106 4.632 4.740 -0.003 0.000 0.186 219 N C 1.827 177.334 175.510 -0.004 0.000 1.019 219 N CA 1.678 54.726 53.050 -0.003 0.000 0.856 219 N CB -0.548 37.937 38.487 -0.003 0.000 0.993 219 N HN 0.602 nan 8.380 nan 0.000 0.426 220 A N 1.048 123.866 122.820 -0.005 0.000 1.873 220 A HA 0.090 4.408 4.320 -0.003 0.000 0.215 220 A C 2.395 179.975 177.584 -0.007 0.000 1.186 220 A CA 1.785 53.818 52.037 -0.007 0.000 0.616 220 A CB -0.817 18.179 19.000 -0.007 0.000 0.823 220 A HN 0.300 nan 8.150 nan 0.000 0.442 221 A N -0.300 122.518 122.820 -0.004 0.000 1.902 221 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 221 A C 2.175 179.757 177.584 -0.003 0.000 1.181 221 A CA 1.497 53.532 52.037 -0.003 0.000 0.623 221 A CB -0.617 18.383 19.000 -0.000 0.000 0.818 221 A HN 0.465 nan 8.150 nan 0.000 0.443 222 L N -0.619 120.603 121.223 -0.003 0.000 2.083 222 L HA -0.198 4.141 4.340 -0.003 0.000 0.209 222 L C 2.410 179.278 176.870 -0.004 0.000 1.083 222 L CA 1.709 56.548 54.840 -0.003 0.000 0.752 222 L CB -0.478 41.580 42.059 -0.002 0.000 0.899 222 L HN 0.485 nan 8.230 nan 0.000 0.433 223 D N -0.018 120.378 120.400 -0.006 0.000 2.117 223 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 223 D C 2.138 178.433 176.300 -0.008 0.000 0.987 223 D CA 1.421 55.417 54.000 -0.007 0.000 0.829 223 D CB 0.154 40.949 40.800 -0.009 0.000 0.961 223 D HN 0.235 nan 8.370 nan 0.000 0.460 224 A N 0.565 123.380 122.820 -0.008 0.000 1.902 224 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 224 A C 2.416 179.997 177.584 -0.006 0.000 1.181 224 A CA 2.261 54.292 52.037 -0.009 0.000 0.623 224 A CB -1.154 17.839 19.000 -0.011 0.000 0.818 224 A HN 0.328 nan 8.150 nan 0.000 0.443 225 A N 0.964 123.781 122.820 -0.004 0.000 1.883 225 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 225 A C 2.247 179.830 177.584 -0.002 0.000 1.186 225 A CA 2.050 54.086 52.037 -0.002 0.000 0.624 225 A CB -0.591 18.409 19.000 -0.000 0.000 0.822 225 A HN 0.738 nan 8.150 nan 0.000 0.444 226 R N -1.399 119.099 120.500 -0.003 0.000 2.090 226 R HA -0.043 4.295 4.340 -0.003 0.000 0.228 226 R C 1.902 178.200 176.300 -0.003 0.000 1.110 226 R CA 1.834 57.932 56.100 -0.002 0.000 0.973 226 R CB -1.264 29.034 30.300 -0.003 0.000 0.869 226 R HN 0.309 nan 8.270 nan 0.000 0.440 227 T N 1.998 116.549 114.554 -0.005 0.000 2.737 227 T HA 0.021 4.370 4.350 -0.003 0.000 0.265 227 T C 1.897 176.594 174.700 -0.004 0.000 1.038 227 T CA 1.352 63.449 62.100 -0.005 0.000 1.144 227 T CB -0.137 68.727 68.868 -0.008 0.000 0.866 227 T HN 0.125 nan 8.240 nan 0.000 0.434 228 L N 0.254 121.475 121.223 -0.004 0.000 2.156 228 L HA 0.170 4.508 4.340 -0.003 0.000 0.208 228 L C 2.152 179.023 176.870 0.000 0.000 1.095 228 L CA 0.906 55.745 54.840 -0.002 0.000 0.770 228 L CB -0.655 41.402 42.059 -0.002 0.000 0.914 228 L HN 0.558 nan 8.230 nan 0.000 0.439 229 G N 0.836 109.637 108.800 0.001 0.000 2.141 229 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 229 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 229 G C 0.210 175.112 174.900 0.004 0.000 0.982 229 G CA 0.271 45.372 45.100 0.002 0.000 0.662 229 G HN 0.521 nan 8.290 nan 0.000 0.527 230 R N -1.472 119.031 120.500 0.004 0.000 2.764 230 R HA 0.676 5.014 4.340 -0.003 0.000 0.270 230 R C -3.363 172.941 176.300 0.006 0.000 1.014 230 R CA -2.141 53.963 56.100 0.007 0.000 0.904 230 R CB 0.746 31.052 30.300 0.010 0.000 1.236 230 R HN 0.021 nan 8.270 nan 0.000 0.466 231 P HA 0.050 nan 4.420 nan 0.000 0.267 231 P C -0.852 176.452 177.300 0.008 0.000 1.200 231 P CA -0.308 62.797 63.100 0.008 0.000 0.772 231 P CB 0.623 32.330 31.700 0.011 0.000 0.855 232 V N 2.903 122.820 119.914 0.006 0.000 2.604 232 V HA 0.330 4.448 4.120 -0.003 0.000 0.305 232 V C -0.266 175.833 176.094 0.008 0.000 1.043 232 V CA -0.512 61.791 62.300 0.004 0.000 0.888 232 V CB 2.090 33.913 31.823 0.000 0.000 0.995 232 V HN 0.462 nan 8.190 nan 0.000 0.429 233 D N 3.719 124.126 120.400 0.011 0.000 2.185 233 D HA 0.590 5.229 4.640 -0.003 0.000 0.247 233 D C -0.658 175.652 176.300 0.017 0.000 1.027 233 D CA -0.131 53.879 54.000 0.016 0.000 0.861 233 D CB 2.744 43.560 40.800 0.026 0.000 1.202 233 D HN 0.324 nan 8.370 nan 0.000 0.453 234 I N 1.623 122.202 120.570 0.015 0.000 2.410 234 I HA 0.559 4.727 4.170 -0.003 0.000 0.286 234 I C -0.072 176.052 176.117 0.011 0.000 1.009 234 I CA -0.427 60.883 61.300 0.016 0.000 1.111 234 I CB 1.601 39.607 38.000 0.010 0.000 1.262 234 I HN 0.318 nan 8.210 nan 0.000 0.443 235 A N 4.226 127.056 122.820 0.016 0.000 2.552 235 A HA 0.781 5.099 4.320 -0.003 0.000 0.288 235 A C -0.862 176.704 177.584 -0.029 0.000 1.193 235 A CA -0.561 51.472 52.037 -0.006 0.000 0.713 235 A CB 1.948 20.949 19.000 0.001 0.000 1.305 235 A HN 0.496 nan 8.150 nan 0.000 0.424 236 S N -0.349 115.289 115.700 -0.103 0.000 2.616 236 S HA 0.501 4.970 4.470 -0.003 0.000 0.277 236 S C 0.359 174.830 174.600 -0.215 0.000 1.234 236 S CA -0.105 57.938 58.200 -0.262 0.000 1.028 236 S CB 0.351 63.314 63.200 -0.394 0.000 0.988 236 S HN 1.015 nan 8.310 nan 0.000 0.522 237 W N 4.114 125.345 121.300 -0.115 0.000 3.220 237 W HA 0.273 4.932 4.660 -0.003 0.000 0.328 237 W C 1.099 177.521 176.519 -0.162 0.000 1.205 237 W CA -0.488 56.790 57.345 -0.111 0.000 1.773 237 W CB -0.446 28.968 29.460 -0.077 0.000 1.086 237 W HN 0.642 nan 8.180 nan 0.000 0.622 238 R N 0.913 120.891 120.500 -0.869 0.000 2.075 238 R HA -0.092 4.246 4.340 -0.003 0.000 0.232 238 R C -0.115 175.910 176.300 -0.458 0.000 1.126 238 R CA 1.214 56.797 56.100 -0.862 0.000 0.963 238 R CB -0.528 29.012 30.300 -1.266 0.000 0.858 238 R HN 0.281 nan 8.270 nan 0.000 0.435 239 H N -0.445 118.530 119.070 -0.159 0.000 2.787 239 H HA 0.248 4.802 4.556 -0.003 0.000 0.275 239 H C 0.793 176.079 175.328 -0.070 0.000 1.183 239 H CA -0.311 55.679 56.048 -0.096 0.000 1.290 239 H CB 1.472 31.168 29.762 -0.109 0.000 1.438 239 H HN 0.200 nan 8.280 nan 0.000 0.487 240 A N 3.662 126.522 122.820 0.066 0.000 1.903 240 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 240 A C 2.314 179.895 177.584 -0.004 0.000 1.191 240 A CA 1.943 53.997 52.037 0.027 0.000 0.638 240 A CB -0.256 18.774 19.000 0.050 0.000 0.823 240 A HN 0.867 nan 8.150 nan 0.000 0.451 241 E N 0.253 120.460 120.200 0.012 0.000 2.265 241 E HA -0.266 4.083 4.350 -0.003 0.000 0.196 241 E C 1.622 178.200 176.600 -0.037 0.000 0.996 241 E CA 1.668 58.063 56.400 -0.010 0.000 0.832 241 E CB -0.506 29.188 29.700 -0.010 0.000 0.756 241 E HN 0.822 nan 8.360 nan 0.000 0.491 242 Q N 0.210 119.984 119.800 -0.042 0.000 2.354 242 Q HA 0.160 4.498 4.340 -0.003 0.000 0.203 242 Q C 2.494 178.387 176.000 -0.178 0.000 0.933 242 Q CA 0.265 56.022 55.803 -0.076 0.000 0.901 242 Q CB 0.117 28.834 28.738 -0.035 0.000 1.007 242 Q HN 0.286 nan 8.270 nan 0.000 0.495 243 L N 0.822 121.888 121.223 -0.261 0.000 1.989 243 L HA -0.175 4.164 4.340 -0.003 0.000 0.211 243 L C -0.644 175.806 176.870 -0.699 0.000 1.071 243 L CA 1.482 55.956 54.840 -0.610 0.000 0.749 243 L CB -1.794 39.927 42.059 -0.563 0.000 0.890 243 L HN 0.136 nan 8.230 nan 0.000 0.431 244 P HA -0.215 nan 4.420 nan 0.000 0.214 244 P C 1.512 178.803 177.300 -0.014 0.000 1.163 244 P CA 2.036 65.086 63.100 -0.084 0.000 0.889 244 P CB -0.031 31.672 31.700 0.005 0.000 0.790 245 A N -0.862 121.933 122.820 -0.041 0.000 1.898 245 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 245 A C 2.133 179.724 177.584 0.011 0.000 1.181 245 A CA 1.498 53.540 52.037 0.008 0.000 0.620 245 A CB -1.686 17.309 19.000 -0.008 0.000 0.819 245 A HN 0.167 nan 8.150 nan 0.000 0.442 246 L N -0.636 120.540 121.223 -0.078 0.000 1.989 246 L HA -0.112 4.227 4.340 -0.003 0.000 0.211 246 L C 2.226 179.162 176.870 0.110 0.000 1.071 246 L CA 1.989 56.804 54.840 -0.042 0.000 0.749 246 L CB -0.952 41.016 42.059 -0.151 0.000 0.890 246 L HN 0.459 nan 8.230 nan 0.000 0.431 247 F N -0.630 119.318 119.950 -0.004 0.000 2.269 247 F HA -0.212 4.313 4.527 -0.003 0.000 0.301 247 F C 2.014 177.855 175.800 0.067 0.000 1.082 247 F CA 0.854 58.821 58.000 -0.056 0.000 1.360 247 F CB -0.315 38.626 39.000 -0.099 0.000 1.041 247 F HN 0.340 nan 8.300 nan 0.000 0.512 248 N N -0.657 118.231 118.700 0.312 0.000 2.353 248 N HA 0.105 4.843 4.740 -0.003 0.000 0.185 248 N C 1.092 176.719 175.510 0.195 0.000 1.098 248 N CA 0.938 54.169 53.050 0.302 0.000 0.872 248 N CB 0.596 39.257 38.487 0.291 0.000 0.970 248 N HN 0.240 nan 8.380 nan 0.000 0.467 249 G N -0.343 108.543 108.800 0.144 0.000 2.296 249 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.188 249 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.188 249 G C 0.086 175.024 174.900 0.064 0.000 1.000 249 G CA -0.053 45.105 45.100 0.097 0.000 0.672 249 G HN 0.312 nan 8.290 nan 0.000 0.483 250 M N 3.780 123.412 119.600 0.054 0.000 2.246 250 M HA 0.358 4.837 4.480 -0.003 0.000 0.350 250 M C -1.778 174.533 176.300 0.019 0.000 1.406 250 M CA -1.306 54.011 55.300 0.029 0.000 1.089 250 M CB 0.544 33.155 32.600 0.017 0.000 1.782 250 M HN 0.035 nan 8.290 nan 0.000 0.457 251 P HA 0.008 nan 4.420 nan 0.000 0.269 251 P C -0.550 176.750 177.300 -0.000 0.000 1.263 251 P CA 0.087 63.193 63.100 0.009 0.000 0.813 251 P CB 0.503 32.208 31.700 0.009 0.000 0.868 252 M N 1.756 121.354 119.600 -0.003 0.000 2.308 252 M HA 0.253 4.731 4.480 -0.003 0.000 0.269 252 M C 1.167 177.460 176.300 -0.011 0.000 1.040 252 M CA 0.202 55.495 55.300 -0.012 0.000 1.024 252 M CB 0.282 32.868 32.600 -0.023 0.000 1.465 252 M HN 0.353 nan 8.290 nan 0.000 0.517 253 G N -0.109 108.687 108.800 -0.007 0.000 3.324 253 G HA2 0.348 4.306 3.960 -0.003 0.000 0.188 253 G HA3 0.348 4.306 3.960 -0.003 0.000 0.188 253 G C -0.924 173.973 174.900 -0.005 0.000 1.384 253 G CA -0.028 45.066 45.100 -0.009 0.000 0.841 253 G HN 0.131 nan 8.290 nan 0.000 0.758 254 T N 0.946 115.499 114.554 -0.002 0.000 2.786 254 T HA 0.540 4.888 4.350 -0.003 0.000 0.283 254 T C -0.378 174.324 174.700 0.003 0.000 0.992 254 T CA -0.344 61.755 62.100 -0.001 0.000 0.954 254 T CB 1.689 70.556 68.868 -0.002 0.000 0.934 254 T HN 0.415 nan 8.240 nan 0.000 0.440 255 R N 4.007 124.510 120.500 0.004 0.000 2.202 255 R HA 0.345 4.683 4.340 -0.003 0.000 0.334 255 R C -0.282 176.021 176.300 0.005 0.000 1.036 255 R CA -0.639 55.465 56.100 0.007 0.000 0.878 255 R CB 0.167 30.472 30.300 0.008 0.000 1.067 255 R HN 0.437 nan 8.270 nan 0.000 0.457 256 I N 6.951 127.524 120.570 0.005 0.000 2.379 256 I HA 0.105 4.273 4.170 -0.003 0.000 0.290 256 I C 0.236 176.355 176.117 0.003 0.000 1.063 256 I CA -0.267 61.035 61.300 0.003 0.000 1.351 256 I CB 0.472 38.474 38.000 0.002 0.000 1.410 256 I HN 0.580 nan 8.210 nan 0.000 0.505 257 L N 5.703 126.928 121.223 0.003 0.000 2.305 257 L HA 0.463 4.801 4.340 -0.003 0.000 0.281 257 L C 1.026 177.897 176.870 0.002 0.000 1.085 257 L CA -0.447 54.395 54.840 0.003 0.000 0.813 257 L CB 1.082 43.143 42.059 0.003 0.000 1.157 257 L HN 0.692 nan 8.230 nan 0.000 0.436 258 A N 0.000 122.822 122.820 0.003 0.000 2.254 258 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 258 A CA 0.000 52.038 52.037 0.002 0.000 0.836 258 A CB 0.000 19.001 19.000 0.002 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486