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 1ods_1_A DATA FIRST_RESID 2 DATA SEQUENCE QLFDLPLDQL QTYKPEKTAP KDFSEFWKLS LEELAKVQAE PDLQPVDYPA DATA SEQUENCE DGVKVYRLTY KSFGNARITG WYAVPDKEGP HPAIVKYHGY NASYDGEIHE DATA SEQUENCE MVNWALHGYA TFGMLVRGQQ SSEDTSISPH GHALGWMTKG ILDKDTYYYR DATA SEQUENCE GVYLDAVRAL EVISSFDEVD ETRIGVTGGS QGGGLTIAAA ALSDIPKAAV DATA SEQUENCE ADYPYLSNFE RAIDVALEEP YLEINSFFRR NGSPETEVQA MKTLSYFDIM DATA SEQUENCE NLAYRVKVPV LMSIGLIDKV TPPSTVFAAY NHLETKKELK VYRYFGHEYI DATA SEQUENCE PAFQTEKLAF FKQHLK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.088 176.000 0.147 0.000 1.003 2 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 2 Q CB 0.000 28.777 28.738 0.066 0.000 1.108 3 L N 3.011 124.309 121.223 0.125 0.000 2.628 3 L HA 0.041 4.381 4.340 -0.000 0.000 0.292 3 L C 0.578 177.577 176.870 0.215 0.000 1.250 3 L CA 1.646 56.565 54.840 0.132 0.000 0.892 3 L CB -0.329 41.745 42.059 0.025 0.000 1.138 3 L HN 0.802 nan 8.230 nan 0.000 0.502 4 F N -1.107 118.829 119.950 -0.023 0.000 2.897 4 F HA 0.374 4.901 4.527 -0.000 0.000 0.377 4 F C 0.473 176.251 175.800 -0.036 0.000 0.917 4 F CA -0.559 57.428 58.000 -0.022 0.000 1.079 4 F CB -0.144 38.850 39.000 -0.010 0.000 1.068 4 F HN 0.377 nan 8.300 nan 0.000 0.581 5 D N 1.568 121.342 120.400 -1.042 0.000 2.507 5 D HA 0.328 4.968 4.640 -0.000 0.000 0.280 5 D C 0.215 176.253 176.300 -0.437 0.000 1.219 5 D CA -0.314 53.175 54.000 -0.852 0.000 1.085 5 D CB 0.923 41.141 40.800 -0.969 0.000 1.134 5 D HN 0.092 nan 8.370 nan 0.000 0.583 6 L N 1.565 122.554 121.223 -0.390 0.000 2.543 6 L HA 0.074 4.414 4.340 -0.000 0.000 0.285 6 L C -1.682 175.016 176.870 -0.285 0.000 1.236 6 L CA -1.092 53.559 54.840 -0.314 0.000 0.871 6 L CB -0.228 41.614 42.059 -0.361 0.000 1.121 6 L HN 0.292 nan 8.230 nan 0.000 0.501 7 P HA -0.030 nan 4.420 nan 0.000 0.270 7 P C 0.565 177.730 177.300 -0.226 0.000 1.223 7 P CA -0.496 62.493 63.100 -0.186 0.000 0.785 7 P CB 0.712 32.331 31.700 -0.133 0.000 0.923 8 L N 2.315 123.417 121.223 -0.201 0.000 2.043 8 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 8 L C 1.907 178.640 176.870 -0.228 0.000 1.075 8 L CA 2.278 56.978 54.840 -0.233 0.000 0.752 8 L CB -1.350 40.630 42.059 -0.132 0.000 0.891 8 L HN 0.489 nan 8.230 nan 0.000 0.432 9 D N -1.650 118.661 120.400 -0.149 0.000 2.178 9 D HA -0.267 4.373 4.640 -0.000 0.000 0.201 9 D C 1.791 178.019 176.300 -0.121 0.000 0.980 9 D CA 1.493 55.428 54.000 -0.109 0.000 0.842 9 D CB -0.419 40.338 40.800 -0.072 0.000 0.948 9 D HN 0.590 nan 8.370 nan 0.000 0.472 10 Q N 0.028 119.736 119.800 -0.153 0.000 2.137 10 Q HA 0.072 4.412 4.340 -0.000 0.000 0.198 10 Q C 2.722 178.605 176.000 -0.195 0.000 0.960 10 Q CA 0.378 56.095 55.803 -0.143 0.000 0.847 10 Q CB 0.089 28.738 28.738 -0.149 0.000 0.915 10 Q HN 0.320 nan 8.270 nan 0.000 0.448 11 L N 0.650 121.642 121.223 -0.386 0.000 2.012 11 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 11 L C 2.377 178.906 176.870 -0.569 0.000 1.073 11 L CA 1.412 55.832 54.840 -0.699 0.000 0.748 11 L CB -0.390 40.839 42.059 -1.384 0.000 0.891 11 L HN 0.274 nan 8.230 nan 0.000 0.431 12 Q N -1.078 118.491 119.800 -0.385 0.000 2.297 12 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 12 Q C 1.802 177.868 176.000 0.110 0.000 0.981 12 Q CA 1.886 57.710 55.803 0.035 0.000 0.876 12 Q CB -0.095 28.675 28.738 0.055 0.000 0.921 12 Q HN 0.580 nan 8.270 nan 0.000 0.446 13 T N -3.288 111.290 114.554 0.039 0.000 3.085 13 T HA 0.026 4.376 4.350 -0.000 0.000 0.264 13 T C -0.220 174.528 174.700 0.080 0.000 1.019 13 T CA -0.576 61.555 62.100 0.051 0.000 0.910 13 T CB 0.001 68.879 68.868 0.017 0.000 1.059 13 T HN 0.138 nan 8.240 nan 0.000 0.542 14 Y N 2.913 123.196 120.300 -0.027 0.000 2.531 14 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 14 Y C 0.143 176.057 175.900 0.024 0.000 1.024 14 Y CA -0.949 57.142 58.100 -0.015 0.000 1.306 14 Y CB 0.279 38.717 38.460 -0.037 0.000 1.149 14 Y HN 0.176 nan 8.280 nan 0.000 0.527 15 K N 8.924 129.046 120.400 -0.464 0.000 2.803 15 K HA 0.339 4.659 4.320 -0.000 0.000 0.229 15 K C -3.006 173.368 176.600 -0.378 0.000 1.084 15 K CA -1.725 54.295 56.287 -0.444 0.000 1.063 15 K CB 0.723 33.014 32.500 -0.349 0.000 1.254 15 K HN 0.401 nan 8.250 nan 0.000 0.551 16 P HA 0.036 nan 4.420 nan 0.000 0.269 16 P C -0.524 176.773 177.300 -0.006 0.000 1.215 16 P CA -0.140 62.828 63.100 -0.220 0.000 0.780 16 P CB 0.597 32.170 31.700 -0.212 0.000 0.898 17 E N 1.547 121.732 120.200 -0.025 0.000 2.442 17 E HA -0.011 4.339 4.350 -0.000 0.000 0.262 17 E C 0.186 176.744 176.600 -0.070 0.000 1.004 17 E CA 0.333 56.719 56.400 -0.023 0.000 0.928 17 E CB 0.415 30.091 29.700 -0.040 0.000 0.937 17 E HN 0.336 nan 8.360 nan 0.000 0.446 18 K N 0.684 121.005 120.400 -0.131 0.000 2.414 18 K HA 0.016 4.336 4.320 -0.000 0.000 0.272 18 K C 1.070 177.554 176.600 -0.193 0.000 0.993 18 K CA 0.455 56.587 56.287 -0.257 0.000 0.964 18 K CB 0.338 32.633 32.500 -0.342 0.000 0.925 18 K HN 0.546 nan 8.250 nan 0.000 0.487 19 T N -1.977 112.457 114.554 -0.200 0.000 3.085 19 T HA 0.225 4.575 4.350 -0.000 0.000 0.264 19 T C 0.498 175.068 174.700 -0.216 0.000 1.019 19 T CA -0.589 61.418 62.100 -0.156 0.000 0.910 19 T CB 0.380 69.198 68.868 -0.085 0.000 1.059 19 T HN 0.513 nan 8.240 nan 0.000 0.542 20 A N 3.381 126.006 122.820 -0.324 0.000 2.545 20 A HA 0.491 4.811 4.320 -0.000 0.000 0.253 20 A C -1.934 175.494 177.584 -0.260 0.000 1.074 20 A CA -0.913 50.876 52.037 -0.414 0.000 0.760 20 A CB -0.399 18.125 19.000 -0.794 0.000 1.005 20 A HN 0.324 nan 8.150 nan 0.000 0.506 21 P HA 0.101 nan 4.420 nan 0.000 0.271 21 P C 0.740 178.030 177.300 -0.017 0.000 1.244 21 P CA -0.455 62.553 63.100 -0.155 0.000 0.793 21 P CB 0.496 32.056 31.700 -0.234 0.000 0.984 22 K N 0.849 121.260 120.400 0.019 0.000 2.211 22 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 22 K C 0.720 177.396 176.600 0.126 0.000 1.050 22 K CA 1.397 57.718 56.287 0.056 0.000 0.945 22 K CB -0.665 31.858 32.500 0.039 0.000 0.732 22 K HN 0.597 nan 8.250 nan 0.000 0.451 23 D N -0.795 119.710 120.400 0.174 0.000 2.491 23 D HA -0.044 4.596 4.640 -0.000 0.000 0.228 23 D C 1.287 177.803 176.300 0.359 0.000 1.183 23 D CA -0.457 53.678 54.000 0.226 0.000 0.827 23 D CB -0.622 40.289 40.800 0.185 0.000 0.989 23 D HN -0.003 nan 8.370 nan 0.000 0.494 24 F N 1.656 121.733 119.950 0.212 0.000 2.095 24 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 24 F C 2.068 178.101 175.800 0.389 0.000 1.104 24 F CA 1.555 59.737 58.000 0.303 0.000 1.232 24 F CB -0.068 39.020 39.000 0.145 0.000 0.987 24 F HN -0.044 nan 8.300 nan 0.000 0.475 25 S N -0.350 115.608 115.700 0.430 0.000 2.368 25 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 25 S C 1.797 176.497 174.600 0.167 0.000 1.029 25 S CA 1.300 59.680 58.200 0.299 0.000 0.988 25 S CB -0.365 63.020 63.200 0.309 0.000 0.838 25 S HN 0.433 nan 8.310 nan 0.000 0.462 26 E N 1.019 121.311 120.200 0.154 0.000 2.110 26 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 26 E C 1.626 178.239 176.600 0.021 0.000 0.988 26 E CA 0.911 57.363 56.400 0.086 0.000 0.804 26 E CB -0.371 29.383 29.700 0.091 0.000 0.745 26 E HN 0.498 nan 8.360 nan 0.000 0.458 27 F N -0.927 118.936 119.950 -0.145 0.000 2.134 27 F HA -0.113 4.414 4.527 0.000 0.000 0.299 27 F C 1.600 177.106 175.800 -0.489 0.000 1.097 27 F CA 1.636 59.405 58.000 -0.384 0.000 1.264 27 F CB -0.559 38.071 39.000 -0.617 0.000 1.001 27 F HN 0.086 nan 8.300 nan 0.000 0.479 28 W N 1.097 122.175 121.300 -0.369 0.000 2.388 28 W HA -0.105 4.555 4.660 -0.000 0.000 0.294 28 W C 2.690 179.021 176.519 -0.313 0.000 1.212 28 W CA 1.386 58.463 57.345 -0.447 0.000 1.271 28 W CB -0.409 28.855 29.460 -0.327 0.000 1.126 28 W HN -0.055 nan 8.180 nan 0.000 0.535 29 K N 0.745 121.144 120.400 -0.000 0.000 2.009 29 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 29 K C 1.813 178.370 176.600 -0.073 0.000 1.049 29 K CA 1.654 57.935 56.287 -0.011 0.000 0.929 29 K CB -0.572 31.935 32.500 0.013 0.000 0.714 29 K HN 0.174 nan 8.250 nan 0.000 0.440 30 L N 0.599 121.738 121.223 -0.140 0.000 2.083 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 30 L C 2.497 179.251 176.870 -0.193 0.000 1.083 30 L CA 1.066 55.820 54.840 -0.143 0.000 0.752 30 L CB -0.345 41.633 42.059 -0.136 0.000 0.899 30 L HN 0.192 nan 8.230 nan 0.000 0.433 31 S N 0.142 115.607 115.700 -0.392 0.000 2.368 31 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 31 S C 1.980 176.511 174.600 -0.116 0.000 1.030 31 S CA 1.165 59.128 58.200 -0.395 0.000 0.999 31 S CB -0.254 62.470 63.200 -0.793 0.000 0.844 31 S HN 0.292 nan 8.310 nan 0.000 0.459 32 L N 1.081 122.279 121.223 -0.041 0.000 2.141 32 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 32 L C 2.486 179.365 176.870 0.015 0.000 1.094 32 L CA 1.157 56.007 54.840 0.016 0.000 0.763 32 L CB -0.474 41.597 42.059 0.021 0.000 0.908 32 L HN 0.331 nan 8.230 nan 0.000 0.437 33 E N -0.413 119.785 120.200 -0.005 0.000 2.106 33 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 33 E C 2.117 178.735 176.600 0.030 0.000 0.984 33 E CA 0.721 57.125 56.400 0.005 0.000 0.806 33 E CB 0.138 29.834 29.700 -0.007 0.000 0.750 33 E HN 0.349 nan 8.360 nan 0.000 0.458 34 E N 0.605 120.838 120.200 0.055 0.000 2.072 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 34 E C 2.144 178.841 176.600 0.162 0.000 0.985 34 E CA 0.453 56.926 56.400 0.121 0.000 0.801 34 E CB -0.260 29.584 29.700 0.240 0.000 0.750 34 E HN 0.165 nan 8.360 nan 0.000 0.452 35 L N 1.164 122.504 121.223 0.194 0.000 2.012 35 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 35 L C 2.165 179.087 176.870 0.087 0.000 1.073 35 L CA 2.315 57.262 54.840 0.179 0.000 0.748 35 L CB -0.848 41.297 42.059 0.143 0.000 0.891 35 L HN 0.050 nan 8.230 nan 0.000 0.431 36 A N -0.886 121.964 122.820 0.051 0.000 2.070 36 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 36 A C 2.226 179.819 177.584 0.015 0.000 1.159 36 A CA 1.731 53.781 52.037 0.021 0.000 0.656 36 A CB -0.576 18.428 19.000 0.007 0.000 0.800 36 A HN 0.577 nan 8.150 nan 0.000 0.453 37 K N -0.549 119.863 120.400 0.020 0.000 2.365 37 K HA 0.062 4.382 4.320 -0.000 0.000 0.199 37 K C -0.232 176.368 176.600 0.001 0.000 1.045 37 K CA 0.350 56.641 56.287 0.006 0.000 0.962 37 K CB 0.015 32.517 32.500 0.003 0.000 0.759 37 K HN 0.290 nan 8.250 nan 0.000 0.469 38 V N 3.057 122.978 119.914 0.011 0.000 2.364 38 V HA 0.061 4.181 4.120 -0.000 0.000 0.272 38 V C 0.071 176.173 176.094 0.013 0.000 1.036 38 V CA -0.756 61.549 62.300 0.008 0.000 0.880 38 V CB 1.224 33.058 31.823 0.018 0.000 0.991 38 V HN 0.160 nan 8.190 nan 0.000 0.460 39 Q N 2.899 122.702 119.800 0.005 0.000 2.311 39 Q HA 0.226 4.566 4.340 -0.000 0.000 0.272 39 Q C 1.280 177.290 176.000 0.016 0.000 1.012 39 Q CA 0.448 56.252 55.803 0.002 0.000 0.891 39 Q CB 1.299 30.036 28.738 -0.002 0.000 1.201 39 Q HN 0.865 nan 8.270 nan 0.000 0.391 40 A N 3.755 126.577 122.820 0.004 0.000 1.933 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 40 A C 0.445 178.060 177.584 0.051 0.000 1.175 40 A CA 1.070 53.121 52.037 0.023 0.000 0.628 40 A CB -0.271 18.688 19.000 -0.068 0.000 0.814 40 A HN 0.933 nan 8.150 nan 0.000 0.444 41 E N -0.464 119.749 120.200 0.021 0.000 2.183 41 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 41 E C -2.149 174.479 176.600 0.047 0.000 1.364 41 E CA 0.284 56.700 56.400 0.027 0.000 0.700 41 E CB -1.716 27.998 29.700 0.023 0.000 1.106 41 E HN 0.607 nan 8.360 nan 0.000 0.347 42 P HA 0.045 nan 4.420 nan 0.000 0.268 42 P C -0.411 176.924 177.300 0.058 0.000 1.205 42 P CA 0.465 63.609 63.100 0.074 0.000 0.771 42 P CB 0.740 32.487 31.700 0.079 0.000 0.858 43 D N 1.996 122.427 120.400 0.052 0.000 2.757 43 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 43 D C -1.287 175.026 176.300 0.022 0.000 1.168 43 D CA -0.489 53.528 54.000 0.028 0.000 0.870 43 D CB 0.803 41.621 40.800 0.031 0.000 1.411 43 D HN 0.143 nan 8.370 nan 0.000 0.525 44 L N 3.553 124.772 121.223 -0.005 0.000 2.298 44 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 44 L C -0.353 176.599 176.870 0.137 0.000 1.013 44 L CA -0.678 54.171 54.840 0.016 0.000 0.824 44 L CB 1.649 43.583 42.059 -0.208 0.000 1.221 44 L HN 0.335 nan 8.230 nan 0.000 0.418 45 Q N 4.603 124.539 119.800 0.227 0.000 2.368 45 Q HA 0.387 4.727 4.340 -0.000 0.000 0.263 45 Q C -2.402 173.779 176.000 0.302 0.000 1.009 45 Q CA -1.900 54.038 55.803 0.225 0.000 0.818 45 Q CB 2.206 31.034 28.738 0.151 0.000 1.239 45 Q HN 0.263 nan 8.270 nan 0.000 0.464 46 P HA 0.032 nan 4.420 nan 0.000 0.268 46 P C -0.694 176.625 177.300 0.032 0.000 1.208 46 P CA 0.009 63.131 63.100 0.038 0.000 0.777 46 P CB 0.686 32.396 31.700 0.017 0.000 0.875 47 V N 2.674 122.555 119.914 -0.055 0.000 2.760 47 V HA 0.206 4.326 4.120 -0.000 0.000 0.309 47 V C -0.431 175.648 176.094 -0.025 0.000 1.077 47 V CA -0.674 61.643 62.300 0.028 0.000 0.910 47 V CB 2.194 34.097 31.823 0.133 0.000 1.008 47 V HN 0.421 nan 8.190 nan 0.000 0.424 48 D N 2.718 123.119 120.400 0.002 0.000 2.382 48 D HA 0.375 5.015 4.640 -0.000 0.000 0.245 48 D C -0.923 175.396 176.300 0.033 0.000 1.120 48 D CA 0.738 54.736 54.000 -0.004 0.000 0.890 48 D CB 0.785 41.576 40.800 -0.015 0.000 1.201 48 D HN 0.502 nan 8.370 nan 0.000 0.433 49 Y N 1.808 122.039 120.300 -0.115 0.000 2.436 49 Y HA 0.241 4.791 4.550 -0.000 0.000 0.327 49 Y C -2.326 173.526 175.900 -0.081 0.000 1.138 49 Y CA -1.725 56.302 58.100 -0.121 0.000 1.042 49 Y CB 2.036 40.397 38.460 -0.165 0.000 1.302 49 Y HN 0.207 nan 8.280 nan 0.000 0.439 50 P HA 0.439 nan 4.420 nan 0.000 0.237 50 P C -1.245 175.972 177.300 -0.138 0.000 1.788 50 P CA 0.407 63.330 63.100 -0.294 0.000 1.061 50 P CB -0.162 31.339 31.700 -0.331 0.000 1.967 51 A N 1.691 124.553 122.820 0.070 0.000 2.540 51 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 51 A C -0.984 176.644 177.584 0.074 0.000 1.056 51 A CA -0.745 51.365 52.037 0.122 0.000 0.700 51 A CB 1.366 20.533 19.000 0.277 0.000 1.280 51 A HN 0.165 nan 8.150 nan 0.000 0.398 52 D N 0.246 120.665 120.400 0.031 0.000 2.340 52 D HA 0.559 5.199 4.640 -0.000 0.000 0.251 52 D C 1.190 177.491 176.300 0.002 0.000 1.080 52 D CA 1.063 55.069 54.000 0.010 0.000 0.971 52 D CB 1.471 42.270 40.800 -0.002 0.000 1.137 52 D HN 1.580 nan 8.370 nan 0.000 0.475 53 G N -0.844 107.949 108.800 -0.010 0.000 2.176 53 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.253 53 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.253 53 G C 0.120 174.997 174.900 -0.038 0.000 0.979 53 G CA 0.535 45.622 45.100 -0.023 0.000 0.641 53 G HN 0.774 nan 8.290 nan 0.000 0.530 54 V N -4.216 115.675 119.914 -0.038 0.000 3.012 54 V HA 0.892 5.012 4.120 -0.000 0.000 0.307 54 V C -0.856 175.191 176.094 -0.079 0.000 1.166 54 V CA -1.819 60.440 62.300 -0.068 0.000 0.974 54 V CB 2.186 33.958 31.823 -0.086 0.000 1.040 54 V HN 0.118 nan 8.190 nan 0.000 0.428 55 K N 2.132 122.472 120.400 -0.100 0.000 2.323 55 K HA 0.774 5.094 4.320 -0.000 0.000 0.259 55 K C -1.060 175.371 176.600 -0.282 0.000 0.947 55 K CA -0.533 55.649 56.287 -0.175 0.000 0.819 55 K CB 2.259 34.720 32.500 -0.064 0.000 1.109 55 K HN 0.697 nan 8.250 nan 0.000 0.429 56 V N 3.725 123.388 119.914 -0.419 0.000 2.667 56 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 56 V C -0.993 174.809 176.094 -0.486 0.000 1.048 56 V CA -0.810 61.301 62.300 -0.315 0.000 0.928 56 V CB 1.058 32.736 31.823 -0.240 0.000 1.004 56 V HN 0.593 nan 8.190 nan 0.000 0.444 57 Y N 1.528 121.947 120.300 0.199 0.000 2.562 57 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 57 Y C -0.143 176.025 175.900 0.447 0.000 1.045 57 Y CA -1.105 57.167 58.100 0.287 0.000 1.028 57 Y CB 1.741 40.368 38.460 0.279 0.000 1.297 57 Y HN 0.494 nan 8.280 nan 0.000 0.463 58 R N 2.091 122.897 120.500 0.509 0.000 2.207 58 R HA 0.541 4.881 4.340 -0.000 0.000 0.334 58 R C -1.817 174.628 176.300 0.242 0.000 1.013 58 R CA -0.537 55.741 56.100 0.297 0.000 0.858 58 R CB 0.276 30.652 30.300 0.126 0.000 1.094 58 R HN 0.648 nan 8.270 nan 0.000 0.457 59 L N 3.555 124.923 121.223 0.241 0.000 2.295 59 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 59 L C -1.007 175.914 176.870 0.085 0.000 1.035 59 L CA 0.358 55.273 54.840 0.124 0.000 0.806 59 L CB 2.092 44.129 42.059 -0.037 0.000 1.214 59 L HN 0.693 nan 8.230 nan 0.000 0.426 60 T N 5.162 119.744 114.554 0.046 0.000 2.886 60 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 60 T C -1.340 173.397 174.700 0.062 0.000 1.012 60 T CA -0.199 61.895 62.100 -0.009 0.000 0.982 60 T CB 1.223 70.075 68.868 -0.027 0.000 1.018 60 T HN 0.549 nan 8.240 nan 0.000 0.451 61 Y N -0.529 119.750 120.300 -0.036 0.000 2.655 61 Y HA 0.822 5.372 4.550 -0.000 0.000 0.336 61 Y C -1.146 174.743 175.900 -0.018 0.000 1.154 61 Y CA -1.574 56.500 58.100 -0.044 0.000 1.055 61 Y CB 1.022 39.430 38.460 -0.087 0.000 1.295 61 Y HN 0.104 nan 8.280 nan 0.000 0.465 62 K N 1.239 121.758 120.400 0.199 0.000 2.138 62 K HA 0.688 5.008 4.320 -0.000 0.000 0.263 62 K C -0.658 176.070 176.600 0.214 0.000 0.965 62 K CA -0.566 55.784 56.287 0.106 0.000 0.868 62 K CB 1.894 34.426 32.500 0.054 0.000 1.083 62 K HN 0.868 nan 8.250 nan 0.000 0.443 63 S N 0.980 116.764 115.700 0.139 0.000 2.998 63 S HA 0.463 4.933 4.470 -0.000 0.000 0.323 63 S C -1.071 173.614 174.600 0.142 0.000 1.141 63 S CA -0.774 57.544 58.200 0.198 0.000 0.873 63 S CB 0.121 63.483 63.200 0.271 0.000 1.315 63 S HN 0.426 nan 8.310 nan 0.000 0.637 64 F N 2.311 122.291 119.950 0.049 0.000 2.623 64 F HA 0.372 4.899 4.527 -0.000 0.000 0.386 64 F C 1.456 177.257 175.800 0.002 0.000 1.068 64 F CA 1.634 59.647 58.000 0.022 0.000 1.265 64 F CB -0.159 38.856 39.000 0.025 0.000 1.026 64 F HN 0.910 nan 8.300 nan 0.000 0.568 65 G N 5.156 113.447 108.800 -0.849 0.000 2.198 65 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 65 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 65 G C 0.422 175.168 174.900 -0.257 0.000 1.025 65 G CA 0.250 44.978 45.100 -0.619 0.000 0.769 65 G HN 1.152 nan 8.290 nan 0.000 0.507 66 N N -2.311 116.289 118.700 -0.167 0.000 2.714 66 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 66 N C 0.716 176.189 175.510 -0.062 0.000 1.117 66 N CA 1.481 54.480 53.050 -0.085 0.000 0.719 66 N CB -1.401 37.036 38.487 -0.082 0.000 1.081 66 N HN 1.885 nan 8.380 nan 0.000 0.557 67 A N 0.636 123.425 122.820 -0.052 0.000 2.401 67 A HA 0.335 4.655 4.320 -0.000 0.000 0.259 67 A C 0.856 178.403 177.584 -0.061 0.000 1.103 67 A CA -0.364 51.646 52.037 -0.044 0.000 0.789 67 A CB 0.512 19.500 19.000 -0.020 0.000 1.035 67 A HN 0.317 nan 8.150 nan 0.000 0.491 68 R N 2.379 122.832 120.500 -0.078 0.000 2.242 68 R HA 0.394 4.734 4.340 -0.000 0.000 0.334 68 R C -0.802 175.391 176.300 -0.179 0.000 1.071 68 R CA -0.177 55.854 56.100 -0.115 0.000 0.922 68 R CB 0.026 30.278 30.300 -0.081 0.000 1.023 68 R HN 0.711 nan 8.270 nan 0.000 0.458 69 I N 2.459 122.824 120.570 -0.341 0.000 2.493 69 I HA 0.478 4.648 4.170 -0.000 0.000 0.298 69 I C -0.862 174.999 176.117 -0.427 0.000 0.998 69 I CA 0.053 61.099 61.300 -0.423 0.000 1.137 69 I CB 2.379 40.072 38.000 -0.511 0.000 1.310 69 I HN 0.599 nan 8.210 nan 0.000 0.445 70 T N 3.662 118.109 114.554 -0.179 0.000 2.778 70 T HA 0.945 5.295 4.350 -0.000 0.000 0.293 70 T C -0.753 173.983 174.700 0.059 0.000 1.144 70 T CA -0.218 61.859 62.100 -0.040 0.000 1.010 70 T CB 1.380 70.176 68.868 -0.120 0.000 1.325 70 T HN 1.308 nan 8.240 nan 0.000 0.515 71 G N -0.100 108.739 108.800 0.066 0.000 2.328 71 G HA2 0.359 4.319 3.960 -0.000 0.000 0.299 71 G HA3 0.359 4.319 3.960 -0.000 0.000 0.299 71 G C -2.143 172.782 174.900 0.041 0.000 1.435 71 G CA -0.955 44.084 45.100 -0.102 0.000 0.865 71 G HN 0.723 nan 8.290 nan 0.000 0.601 72 W N -0.114 121.305 121.300 0.199 0.000 2.272 72 W HA 0.567 5.227 4.660 -0.000 0.000 0.318 72 W C -0.394 176.383 176.519 0.430 0.000 1.255 72 W CA -0.470 57.020 57.345 0.242 0.000 1.200 72 W CB 1.040 30.551 29.460 0.084 0.000 1.170 72 W HN 0.506 nan 8.180 nan 0.000 0.549 73 Y N 3.254 123.901 120.300 0.578 0.000 2.326 73 Y HA 0.667 5.217 4.550 -0.000 0.000 0.329 73 Y C -0.760 175.376 175.900 0.393 0.000 0.973 73 Y CA -1.760 56.633 58.100 0.489 0.000 1.162 73 Y CB 0.740 39.452 38.460 0.419 0.000 1.147 73 Y HN 0.450 nan 8.280 nan 0.000 0.456 74 A N 5.748 128.512 122.820 -0.092 0.000 2.343 74 A HA 0.836 5.156 4.320 -0.000 0.000 0.316 74 A C -1.779 175.610 177.584 -0.325 0.000 1.104 74 A CA -0.639 51.292 52.037 -0.176 0.000 0.768 74 A CB 1.100 20.044 19.000 -0.093 0.000 1.213 74 A HN 0.542 nan 8.150 nan 0.000 0.456 75 V N 3.280 123.033 119.914 -0.268 0.000 2.656 75 V HA 0.435 4.555 4.120 -0.000 0.000 0.307 75 V C -2.524 173.448 176.094 -0.204 0.000 1.051 75 V CA -2.049 60.097 62.300 -0.256 0.000 0.893 75 V CB 1.919 33.635 31.823 -0.179 0.000 0.999 75 V HN 0.779 nan 8.190 nan 0.000 0.426 76 P HA 0.026 nan 4.420 nan 0.000 0.264 76 P C -0.518 176.675 177.300 -0.177 0.000 1.183 76 P CA 0.104 63.028 63.100 -0.294 0.000 0.763 76 P CB 0.344 31.741 31.700 -0.505 0.000 0.807 77 D N 3.703 124.056 120.400 -0.078 0.000 2.608 77 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 77 D C -0.049 176.263 176.300 0.020 0.000 1.123 77 D CA 0.025 54.017 54.000 -0.013 0.000 1.030 77 D CB -0.628 40.164 40.800 -0.014 0.000 1.093 77 D HN 0.307 nan 8.370 nan 0.000 0.497 78 K N 0.249 120.694 120.400 0.074 0.000 2.658 78 K HA 0.328 4.648 4.320 -0.000 0.000 0.293 78 K C -0.820 175.902 176.600 0.203 0.000 1.026 78 K CA -0.981 55.375 56.287 0.116 0.000 0.871 78 K CB 0.561 33.123 32.500 0.104 0.000 1.524 78 K HN -0.187 nan 8.250 nan 0.000 0.400 79 E N 0.798 121.064 120.200 0.110 0.000 2.480 79 E HA 0.195 4.545 4.350 -0.000 0.000 0.258 79 E C 0.245 176.796 176.600 -0.081 0.000 0.984 79 E CA 1.070 57.492 56.400 0.037 0.000 0.930 79 E CB 0.542 30.245 29.700 0.005 0.000 0.936 79 E HN 0.673 nan 8.360 nan 0.000 0.466 80 G N 4.312 112.946 108.800 -0.276 0.000 2.494 80 G HA2 0.359 4.319 3.960 -0.000 0.000 0.270 80 G HA3 0.359 4.319 3.960 -0.000 0.000 0.270 80 G C -2.009 172.695 174.900 -0.327 0.000 1.423 80 G CA -0.869 43.803 45.100 -0.712 0.000 1.055 80 G HN 0.560 nan 8.290 nan 0.000 0.536 81 P HA 0.296 nan 4.420 nan 0.000 0.277 81 P C -0.755 176.323 177.300 -0.369 0.000 1.240 81 P CA -0.165 62.758 63.100 -0.294 0.000 0.798 81 P CB 0.731 32.365 31.700 -0.109 0.000 0.979 82 H N 0.763 119.854 119.070 0.036 0.000 2.533 82 H HA 0.370 4.926 4.556 -0.000 0.000 0.343 82 H C -2.159 173.195 175.328 0.042 0.000 1.160 82 H CA -2.104 53.959 56.048 0.025 0.000 1.218 82 H CB 0.821 30.603 29.762 0.033 0.000 1.566 82 H HN 0.300 nan 8.280 nan 0.000 0.522 83 P HA 0.274 nan 4.420 nan 0.000 0.272 83 P C -0.884 176.554 177.300 0.231 0.000 1.230 83 P CA -0.294 62.902 63.100 0.160 0.000 0.788 83 P CB 0.873 32.660 31.700 0.144 0.000 0.949 84 A N 2.029 124.953 122.820 0.173 0.000 2.515 84 A HA 0.835 5.155 4.320 -0.000 0.000 0.296 84 A C -1.071 176.450 177.584 -0.105 0.000 1.094 84 A CA -0.753 51.351 52.037 0.112 0.000 0.718 84 A CB 1.166 20.232 19.000 0.111 0.000 1.307 84 A HN 0.445 nan 8.150 nan 0.000 0.408 85 I N 0.801 121.254 120.570 -0.194 0.000 2.569 85 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 85 I C -1.096 174.833 176.117 -0.312 0.000 1.088 85 I CA -0.858 60.160 61.300 -0.469 0.000 1.047 85 I CB 2.360 39.787 38.000 -0.954 0.000 1.237 85 I HN 0.332 nan 8.210 nan 0.000 0.421 86 V N 6.169 125.883 119.914 -0.334 0.000 2.370 86 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 86 V C 0.053 175.772 176.094 -0.625 0.000 1.029 86 V CA -0.609 61.464 62.300 -0.379 0.000 0.870 86 V CB 1.545 33.172 31.823 -0.326 0.000 0.984 86 V HN 0.545 nan 8.190 nan 0.000 0.451 87 K N 4.788 124.835 120.400 -0.588 0.000 2.274 87 K HA 0.476 4.796 4.320 -0.000 0.000 0.262 87 K C -1.820 174.521 176.600 -0.432 0.000 0.961 87 K CA -0.467 55.554 56.287 -0.443 0.000 0.833 87 K CB 1.426 33.773 32.500 -0.256 0.000 1.102 87 K HN 0.560 nan 8.250 nan 0.000 0.436 88 Y N 2.327 122.612 120.300 -0.026 0.000 2.409 88 Y HA 0.264 4.814 4.550 -0.000 0.000 0.339 88 Y C 0.537 176.456 175.900 0.031 0.000 1.033 88 Y CA -0.776 57.301 58.100 -0.038 0.000 1.094 88 Y CB 1.138 39.566 38.460 -0.054 0.000 1.210 88 Y HN 0.672 nan 8.280 nan 0.000 0.456 89 H N -0.751 118.436 119.070 0.194 0.000 2.559 89 H HA 0.769 5.325 4.556 -0.000 0.000 0.343 89 H C 0.324 175.757 175.328 0.175 0.000 1.209 89 H CA -1.189 54.952 56.048 0.155 0.000 1.287 89 H CB 0.681 30.510 29.762 0.112 0.000 1.650 89 H HN 0.822 nan 8.280 nan 0.000 0.567 90 G N -0.540 108.500 108.800 0.400 0.000 2.594 90 G HA2 0.074 4.034 3.960 -0.000 0.000 0.243 90 G HA3 0.074 4.034 3.960 -0.000 0.000 0.243 90 G C -1.031 174.110 174.900 0.402 0.000 1.229 90 G CA -0.631 44.679 45.100 0.350 0.000 0.843 90 G HN 0.743 nan 8.290 nan 0.000 0.578 91 Y N 1.101 121.508 120.300 0.178 0.000 2.677 91 Y HA 0.013 4.563 4.550 -0.000 0.000 0.335 91 Y C 1.306 177.306 175.900 0.167 0.000 1.162 91 Y CA 0.899 59.091 58.100 0.152 0.000 1.483 91 Y CB 0.212 38.721 38.460 0.082 0.000 1.209 91 Y HN 0.829 nan 8.280 nan 0.000 0.528 92 N N 2.838 121.450 118.700 -0.148 0.000 2.708 92 N HA -0.264 4.476 4.740 -0.000 0.000 0.251 92 N C -0.382 175.160 175.510 0.054 0.000 1.123 92 N CA 1.232 54.254 53.050 -0.047 0.000 0.739 92 N CB -1.155 37.399 38.487 0.111 0.000 1.113 92 N HN 0.744 nan 8.380 nan 0.000 0.561 93 A N -1.550 121.339 122.820 0.114 0.000 2.538 93 A HA 0.414 4.734 4.320 -0.000 0.000 0.269 93 A C 0.530 178.204 177.584 0.150 0.000 1.231 93 A CA 0.355 52.514 52.037 0.205 0.000 0.948 93 A CB 0.449 19.620 19.000 0.285 0.000 1.110 93 A HN 0.325 nan 8.150 nan 0.000 0.529 94 S N 0.149 115.754 115.700 -0.158 0.000 2.475 94 S HA 0.577 5.047 4.470 -0.000 0.000 0.281 94 S C -1.281 173.238 174.600 -0.136 0.000 1.198 94 S CA -0.167 57.885 58.200 -0.247 0.000 1.063 94 S CB 0.025 62.759 63.200 -0.777 0.000 0.972 94 S HN 0.293 nan 8.310 nan 0.000 0.486 95 Y N 3.221 123.498 120.300 -0.039 0.000 2.478 95 Y HA 0.277 4.827 4.550 -0.000 0.000 0.329 95 Y C 0.614 176.550 175.900 0.061 0.000 0.967 95 Y CA -0.915 57.196 58.100 0.020 0.000 1.255 95 Y CB 0.603 39.090 38.460 0.045 0.000 1.103 95 Y HN 0.724 nan 8.280 nan 0.000 0.497 96 D N 2.961 123.449 120.400 0.148 0.000 2.751 96 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 96 D C 1.327 177.840 176.300 0.356 0.000 1.149 96 D CA 1.715 55.845 54.000 0.218 0.000 0.682 96 D CB -0.812 40.130 40.800 0.237 0.000 1.068 96 D HN 1.095 nan 8.370 nan 0.000 0.429 97 G N 0.221 109.147 108.800 0.209 0.000 2.148 97 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.254 97 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.254 97 G C 0.340 175.441 174.900 0.335 0.000 0.981 97 G CA 0.721 45.962 45.100 0.233 0.000 0.670 97 G HN 0.398 nan 8.290 nan 0.000 0.528 98 E N -2.103 118.236 120.200 0.232 0.000 2.360 98 E HA -0.245 4.105 4.350 -0.000 0.000 0.238 98 E C 1.429 178.080 176.600 0.083 0.000 1.186 98 E CA 0.929 57.427 56.400 0.164 0.000 0.719 98 E CB -1.726 28.074 29.700 0.167 0.000 1.236 98 E HN 0.913 nan 8.360 nan 0.000 0.386 99 I N 0.090 120.581 120.570 -0.132 0.000 2.248 99 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 99 I C 1.975 177.832 176.117 -0.433 0.000 1.107 99 I CA 1.560 62.530 61.300 -0.550 0.000 1.373 99 I CB 0.021 37.288 38.000 -1.222 0.000 1.055 99 I HN 0.407 nan 8.210 nan 0.000 0.418 100 H N 0.022 119.057 119.070 -0.059 0.000 2.389 100 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 100 H C 1.995 177.302 175.328 -0.035 0.000 1.081 100 H CA 1.663 57.703 56.048 -0.013 0.000 1.345 100 H CB -0.405 29.388 29.762 0.053 0.000 1.393 100 H HN 0.556 nan 8.280 nan 0.000 0.520 101 E N 0.466 120.725 120.200 0.099 0.000 2.072 101 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 101 E C 1.947 178.628 176.600 0.136 0.000 0.985 101 E CA 0.680 57.122 56.400 0.070 0.000 0.801 101 E CB 0.145 29.915 29.700 0.117 0.000 0.750 101 E HN 0.100 nan 8.360 nan 0.000 0.452 102 M N 0.202 119.892 119.600 0.150 0.000 2.117 102 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 102 M C 2.178 178.536 176.300 0.097 0.000 1.065 102 M CA 0.983 56.404 55.300 0.201 0.000 1.114 102 M CB -0.353 32.345 32.600 0.163 0.000 1.361 102 M HN 0.040 nan 8.290 nan 0.000 0.408 103 V N 0.705 120.559 119.914 -0.101 0.000 2.332 103 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 103 V C 2.128 178.211 176.094 -0.017 0.000 1.055 103 V CA 1.764 63.953 62.300 -0.185 0.000 1.038 103 V CB -0.893 30.627 31.823 -0.505 0.000 0.651 103 V HN 0.464 nan 8.190 nan 0.000 0.450 104 N N -0.990 117.720 118.700 0.015 0.000 2.120 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 104 N C 1.574 177.168 175.510 0.140 0.000 1.024 104 N CA 1.550 54.626 53.050 0.043 0.000 0.852 104 N CB -0.418 38.040 38.487 -0.048 0.000 1.003 104 N HN 0.625 nan 8.380 nan 0.000 0.424 105 W N 1.639 123.006 121.300 0.111 0.000 2.338 105 W HA -0.120 4.540 4.660 -0.000 0.000 0.304 105 W C 2.519 179.161 176.519 0.205 0.000 1.212 105 W CA 1.320 58.749 57.345 0.141 0.000 1.264 105 W CB -0.297 29.193 29.460 0.050 0.000 1.142 105 W HN 0.060 nan 8.180 nan 0.000 0.512 106 A N -0.134 122.876 122.820 0.318 0.000 1.933 106 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 106 A C 1.887 179.521 177.584 0.083 0.000 1.175 106 A CA 1.381 53.498 52.037 0.134 0.000 0.628 106 A CB -0.970 18.029 19.000 -0.001 0.000 0.814 106 A HN 0.321 nan 8.150 nan 0.000 0.444 107 L N -1.296 119.984 121.223 0.094 0.000 2.291 107 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 107 L C 2.059 178.929 176.870 -0.001 0.000 1.120 107 L CA 0.718 55.570 54.840 0.021 0.000 0.799 107 L CB -0.523 41.534 42.059 -0.002 0.000 0.925 107 L HN 0.494 nan 8.230 nan 0.000 0.446 108 H N -0.121 118.994 119.070 0.076 0.000 2.556 108 H HA 0.032 4.588 4.556 -0.000 0.000 0.268 108 H C 1.485 176.787 175.328 -0.044 0.000 0.996 108 H CA 0.828 56.940 56.048 0.105 0.000 1.157 108 H CB 0.423 30.361 29.762 0.294 0.000 1.355 108 H HN 0.489 nan 8.280 nan 0.000 0.597 109 G N 0.261 109.056 108.800 -0.008 0.000 2.144 109 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 109 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 109 G C -0.647 174.062 174.900 -0.319 0.000 0.988 109 G CA -0.419 44.555 45.100 -0.211 0.000 0.659 109 G HN 0.317 nan 8.290 nan 0.000 0.522 110 Y N 0.632 120.990 120.300 0.097 0.000 2.335 110 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 110 Y C 0.696 176.601 175.900 0.009 0.000 0.977 110 Y CA -0.542 57.590 58.100 0.053 0.000 1.114 110 Y CB 1.829 40.306 38.460 0.030 0.000 1.182 110 Y HN 0.442 nan 8.280 nan 0.000 0.463 111 A N 2.951 125.862 122.820 0.152 0.000 2.476 111 A HA 0.471 4.791 4.320 -0.000 0.000 0.275 111 A C -0.128 177.577 177.584 0.202 0.000 1.133 111 A CA 0.046 52.148 52.037 0.109 0.000 0.797 111 A CB -0.452 18.697 19.000 0.248 0.000 1.081 111 A HN 0.704 nan 8.150 nan 0.000 0.510 112 T N 3.105 117.750 114.554 0.151 0.000 2.841 112 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 112 T C -1.063 173.868 174.700 0.386 0.000 0.991 112 T CA -0.130 62.072 62.100 0.171 0.000 0.966 112 T CB 0.709 69.625 68.868 0.080 0.000 0.962 112 T HN 0.480 nan 8.240 nan 0.000 0.438 113 F N 2.519 122.587 119.950 0.196 0.000 2.444 113 F HA 0.670 5.197 4.527 0.000 0.000 0.342 113 F C 0.274 176.107 175.800 0.054 0.000 1.121 113 F CA -1.131 57.004 58.000 0.225 0.000 0.997 113 F CB 1.226 40.326 39.000 0.166 0.000 1.130 113 F HN 0.618 nan 8.300 nan 0.000 0.454 114 G N 7.670 116.181 108.800 -0.482 0.000 2.741 114 G HA2 0.281 4.241 3.960 -0.000 0.000 0.336 114 G HA3 0.281 4.241 3.960 -0.000 0.000 0.336 114 G C -0.324 174.075 174.900 -0.835 0.000 1.022 114 G CA -0.722 44.092 45.100 -0.476 0.000 1.193 114 G HN 0.782 nan 8.290 nan 0.000 0.455 115 M N 3.075 122.099 119.600 -0.961 0.000 2.269 115 M HA 0.184 4.664 4.480 -0.000 0.000 0.350 115 M C -0.480 175.748 176.300 -0.121 0.000 1.429 115 M CA 0.241 55.199 55.300 -0.570 0.000 1.063 115 M CB 0.257 32.849 32.600 -0.014 0.000 1.841 115 M HN 0.199 nan 8.290 nan 0.000 0.455 116 L N 6.036 127.224 121.223 -0.059 0.000 2.292 116 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 116 L C -0.392 176.528 176.870 0.083 0.000 1.065 116 L CA -0.998 53.906 54.840 0.106 0.000 0.806 116 L CB 1.232 43.280 42.059 -0.019 0.000 1.175 116 L HN 0.413 nan 8.230 nan 0.000 0.431 117 V N 3.859 123.877 119.914 0.172 0.000 2.470 117 V HA 0.078 4.198 4.120 -0.000 0.000 0.276 117 V C 0.609 176.644 176.094 -0.097 0.000 1.040 117 V CA -0.559 61.700 62.300 -0.067 0.000 1.008 117 V CB 0.701 32.381 31.823 -0.238 0.000 0.990 117 V HN 0.810 nan 8.190 nan 0.000 0.477 118 R N 4.298 124.725 120.500 -0.122 0.000 2.494 118 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 118 R C 1.088 177.338 176.300 -0.083 0.000 0.953 118 R CA 0.617 56.659 56.100 -0.097 0.000 1.098 118 R CB -0.447 29.793 30.300 -0.100 0.000 0.911 118 R HN 1.096 nan 8.270 nan 0.000 0.407 119 G N 2.067 110.850 108.800 -0.027 0.000 2.253 119 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.251 119 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.251 119 G C 0.835 175.722 174.900 -0.023 0.000 0.998 119 G CA 0.549 45.690 45.100 0.067 0.000 0.621 119 G HN 0.671 nan 8.290 nan 0.000 0.524 120 Q N -1.167 118.440 119.800 -0.321 0.000 2.200 120 Q HA 0.281 4.621 4.340 -0.000 0.000 0.197 120 Q C 1.057 176.971 176.000 -0.144 0.000 0.953 120 Q CA 1.406 56.954 55.803 -0.424 0.000 0.851 120 Q CB 0.371 28.738 28.738 -0.619 0.000 0.938 120 Q HN 0.460 nan 8.270 nan 0.000 0.488 121 Q N -1.027 118.713 119.800 -0.100 0.000 2.371 121 Q HA 0.235 4.575 4.340 -0.000 0.000 0.244 121 Q C -0.625 175.330 176.000 -0.075 0.000 0.882 121 Q CA 0.189 55.935 55.803 -0.096 0.000 0.866 121 Q CB 1.151 29.782 28.738 -0.179 0.000 1.399 121 Q HN 0.187 nan 8.270 nan 0.000 0.432 122 S N 1.020 116.679 115.700 -0.069 0.000 1.794 122 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 122 S C 0.352 174.906 174.600 -0.077 0.000 0.924 122 S CA 1.867 60.017 58.200 -0.083 0.000 1.546 122 S CB -1.405 61.712 63.200 -0.138 0.000 2.033 122 S HN 0.719 nan 8.310 nan 0.000 0.543 123 S N 1.965 117.620 115.700 -0.075 0.000 2.580 123 S HA 0.370 4.840 4.470 -0.000 0.000 0.274 123 S C 0.008 174.576 174.600 -0.054 0.000 1.329 123 S CA -0.422 57.730 58.200 -0.079 0.000 1.036 123 S CB 1.314 64.463 63.200 -0.085 0.000 0.919 123 S HN 0.499 nan 8.310 nan 0.000 0.515 124 E N 1.271 121.438 120.200 -0.054 0.000 2.259 124 E HA 0.094 4.444 4.350 -0.000 0.000 0.281 124 E C -1.199 175.391 176.600 -0.015 0.000 1.027 124 E CA -0.486 55.897 56.400 -0.028 0.000 0.838 124 E CB 0.633 30.312 29.700 -0.036 0.000 1.066 124 E HN 0.418 nan 8.360 nan 0.000 0.401 125 D N 3.306 123.718 120.400 0.020 0.000 2.427 125 D HA 0.069 4.709 4.640 -0.000 0.000 0.226 125 D C 0.642 176.963 176.300 0.035 0.000 1.076 125 D CA -0.389 53.636 54.000 0.041 0.000 0.849 125 D CB 1.243 42.113 40.800 0.116 0.000 1.052 125 D HN 0.491 nan 8.370 nan 0.000 0.515 126 T N -0.265 114.295 114.554 0.010 0.000 3.088 126 T HA 0.010 4.360 4.350 -0.000 0.000 0.259 126 T C 1.025 175.725 174.700 0.001 0.000 1.122 126 T CA -0.090 62.005 62.100 -0.009 0.000 1.095 126 T CB -0.281 68.558 68.868 -0.048 0.000 0.930 126 T HN 0.309 nan 8.240 nan 0.000 0.508 127 S N 2.592 118.312 115.700 0.033 0.000 2.549 127 S HA 0.443 4.913 4.470 -0.000 0.000 0.279 127 S C 0.527 175.153 174.600 0.044 0.000 1.321 127 S CA -1.143 57.087 58.200 0.050 0.000 1.054 127 S CB -0.034 63.225 63.200 0.098 0.000 0.899 127 S HN 0.603 nan 8.310 nan 0.000 0.497 128 I N 0.514 121.101 120.570 0.029 0.000 3.322 128 I HA 0.472 4.642 4.170 -0.000 0.000 0.296 128 I C -0.137 175.986 176.117 0.010 0.000 1.101 128 I CA -0.821 60.491 61.300 0.019 0.000 1.166 128 I CB 0.707 38.713 38.000 0.011 0.000 1.475 128 I HN 0.538 nan 8.210 nan 0.000 0.665 129 S N 2.911 118.614 115.700 0.004 0.000 2.512 129 S HA 0.333 4.803 4.470 -0.000 0.000 0.291 129 S C -1.636 172.924 174.600 -0.066 0.000 1.151 129 S CA -0.864 57.326 58.200 -0.016 0.000 1.120 129 S CB 0.526 63.760 63.200 0.056 0.000 1.029 129 S HN 0.621 nan 8.310 nan 0.000 0.485 130 P HA -0.035 nan 4.420 nan 0.000 0.222 130 P C 0.442 177.750 177.300 0.014 0.000 1.153 130 P CA 1.170 64.240 63.100 -0.050 0.000 0.798 130 P CB 0.010 31.711 31.700 0.001 0.000 0.796 131 H N -3.877 115.262 119.070 0.116 0.000 3.540 131 H HA 0.515 5.071 4.556 -0.000 0.000 0.259 131 H C 0.606 176.015 175.328 0.136 0.000 1.197 131 H CA -0.326 55.796 56.048 0.123 0.000 1.136 131 H CB -0.245 29.609 29.762 0.153 0.000 1.605 131 H HN 0.150 nan 8.280 nan 0.000 0.657 132 G N 0.781 109.677 108.800 0.160 0.000 2.777 132 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 132 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 132 G C -0.889 174.242 174.900 0.385 0.000 1.177 132 G CA -0.338 44.849 45.100 0.146 0.000 0.775 132 G HN 1.110 nan 8.290 nan 0.000 0.613 133 H N -0.642 118.567 119.070 0.231 0.000 3.008 133 H HA 0.912 5.468 4.556 -0.000 0.000 0.354 133 H C 0.313 175.769 175.328 0.213 0.000 1.252 133 H CA -0.308 55.914 56.048 0.290 0.000 1.117 133 H CB 0.882 30.680 29.762 0.061 0.000 1.857 133 H HN 1.640 nan 8.280 nan 0.000 0.547 134 A N 1.411 124.493 122.820 0.438 0.000 2.425 134 A HA 0.339 4.659 4.320 -0.000 0.000 0.242 134 A C -0.059 177.656 177.584 0.218 0.000 1.077 134 A CA -0.546 51.640 52.037 0.250 0.000 0.781 134 A CB -0.095 19.054 19.000 0.248 0.000 1.020 134 A HN 0.749 nan 8.150 nan 0.000 0.494 135 L N 1.824 123.096 121.223 0.082 0.000 2.706 135 L HA 0.360 4.699 4.340 -0.000 0.000 0.282 135 L C 0.878 177.755 176.870 0.011 0.000 1.219 135 L CA 2.287 57.136 54.840 0.015 0.000 0.935 135 L CB -1.069 40.984 42.059 -0.009 0.000 1.204 135 L HN 1.826 nan 8.230 nan 0.000 0.491 136 G N 4.443 113.160 108.800 -0.138 0.000 2.373 136 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.634 136 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.634 136 G C -0.030 174.591 174.900 -0.466 0.000 1.267 136 G CA -0.136 44.805 45.100 -0.265 0.000 1.008 136 G HN 0.609 nan 8.290 nan 0.000 0.497 137 W N -0.280 120.917 121.300 -0.172 0.000 3.013 137 W HA 0.170 4.830 4.660 -0.000 0.000 0.280 137 W C 2.333 178.606 176.519 -0.409 0.000 1.249 137 W CA 0.423 57.386 57.345 -0.637 0.000 1.577 137 W CB -0.220 28.518 29.460 -1.203 0.000 1.057 137 W HN 0.347 nan 8.180 nan 0.000 0.613 138 M N 0.363 120.081 119.600 0.196 0.000 2.279 138 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 138 M C 1.659 178.066 176.300 0.179 0.000 1.062 138 M CA 1.739 57.211 55.300 0.286 0.000 1.099 138 M CB -1.837 30.924 32.600 0.268 0.000 1.394 138 M HN -0.063 nan 8.290 nan 0.000 0.426 139 T N -3.708 110.828 114.554 -0.031 0.000 3.129 139 T HA 0.177 4.527 4.350 -0.000 0.000 0.267 139 T C 0.536 175.145 174.700 -0.151 0.000 1.018 139 T CA -0.427 61.566 62.100 -0.177 0.000 0.903 139 T CB 0.261 68.823 68.868 -0.510 0.000 1.067 139 T HN 0.185 nan 8.240 nan 0.000 0.549 140 K N 1.797 122.006 120.400 -0.319 0.000 2.382 140 K HA 0.369 4.689 4.320 -0.000 0.000 0.286 140 K C 1.268 177.810 176.600 -0.097 0.000 1.062 140 K CA 0.915 56.954 56.287 -0.412 0.000 1.000 140 K CB -0.584 31.516 32.500 -0.666 0.000 0.954 140 K HN 0.445 nan 8.250 nan 0.000 0.470 141 G N 4.356 113.093 108.800 -0.104 0.000 2.153 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 141 G C 0.490 175.637 174.900 0.411 0.000 0.994 141 G CA 0.293 45.434 45.100 0.067 0.000 0.698 141 G HN 0.775 nan 8.290 nan 0.000 0.521 142 I N -0.008 120.823 120.570 0.436 0.000 3.176 142 I HA 0.105 4.275 4.170 -0.000 0.000 0.275 142 I C 2.115 178.257 176.117 0.042 0.000 1.298 142 I CA 0.565 61.932 61.300 0.112 0.000 1.445 142 I CB 0.003 37.875 38.000 -0.214 0.000 1.075 142 I HN 0.346 nan 8.210 nan 0.000 0.482 143 L N 0.045 121.370 121.223 0.170 0.000 2.599 143 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 143 L C -0.103 176.814 176.870 0.078 0.000 1.141 143 L CA 0.310 55.171 54.840 0.036 0.000 0.877 143 L CB -0.379 41.604 42.059 -0.126 0.000 1.009 143 L HN 0.209 nan 8.230 nan 0.000 0.447 144 D N -0.317 120.145 120.400 0.104 0.000 2.931 144 D HA 0.068 4.708 4.640 -0.000 0.000 0.215 144 D C 0.672 176.987 176.300 0.025 0.000 1.297 144 D CA -0.385 53.643 54.000 0.047 0.000 0.892 144 D CB 1.430 42.278 40.800 0.080 0.000 1.642 144 D HN 0.004 nan 8.370 nan 0.000 0.560 145 K N 2.107 122.418 120.400 -0.149 0.000 2.127 145 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 145 K C 0.439 177.034 176.600 -0.008 0.000 1.047 145 K CA 1.288 57.385 56.287 -0.317 0.000 0.927 145 K CB 0.051 31.692 32.500 -1.432 0.000 0.716 145 K HN 0.197 nan 8.250 nan 0.000 0.450 146 D N 1.045 121.471 120.400 0.044 0.000 2.219 146 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 146 D C 1.827 178.240 176.300 0.187 0.000 0.970 146 D CA 1.901 56.013 54.000 0.185 0.000 0.851 146 D CB -0.015 40.864 40.800 0.131 0.000 0.943 146 D HN 0.617 nan 8.370 nan 0.000 0.488 147 T N -2.905 111.742 114.554 0.156 0.000 3.040 147 T HA -0.007 4.343 4.350 -0.000 0.000 0.250 147 T C 0.697 175.472 174.700 0.124 0.000 1.058 147 T CA -0.543 61.641 62.100 0.140 0.000 0.988 147 T CB -0.340 68.599 68.868 0.118 0.000 0.993 147 T HN -0.072 nan 8.240 nan 0.000 0.519 148 Y N 2.138 122.426 120.300 -0.021 0.000 2.511 148 Y HA 0.223 4.773 4.550 -0.000 0.000 0.332 148 Y C 1.325 177.099 175.900 -0.210 0.000 1.177 148 Y CA -2.066 55.945 58.100 -0.148 0.000 1.422 148 Y CB 0.317 38.590 38.460 -0.312 0.000 1.271 148 Y HN 0.183 nan 8.280 nan 0.000 0.550 149 Y N 4.779 124.448 120.300 -1.051 0.000 2.102 149 Y HA -0.356 4.194 4.550 -0.000 0.000 0.280 149 Y C 1.300 176.648 175.900 -0.919 0.000 1.178 149 Y CA 2.256 59.825 58.100 -0.885 0.000 1.146 149 Y CB -0.649 37.267 38.460 -0.906 0.000 0.968 149 Y HN 0.759 nan 8.280 nan 0.000 0.504 150 Y N 0.079 119.632 120.300 -1.245 0.000 2.616 150 Y HA -0.036 4.514 4.550 -0.000 0.000 0.296 150 Y C 2.603 178.065 175.900 -0.729 0.000 1.154 150 Y CA 1.017 58.536 58.100 -0.969 0.000 1.325 150 Y CB -0.461 37.512 38.460 -0.813 0.000 1.007 150 Y HN 0.103 nan 8.280 nan 0.000 0.542 151 R N 0.086 120.328 120.500 -0.430 0.000 2.070 151 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 151 R C 2.536 178.702 176.300 -0.223 0.000 1.138 151 R CA 1.639 57.742 56.100 0.005 0.000 0.936 151 R CB -0.842 29.462 30.300 0.008 0.000 0.839 151 R HN 0.432 nan 8.270 nan 0.000 0.429 152 G N -0.034 108.565 108.800 -0.335 0.000 2.440 152 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 152 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 152 G C 1.445 176.276 174.900 -0.116 0.000 1.154 152 G CA 0.974 45.966 45.100 -0.180 0.000 0.767 152 G HN 0.247 nan 8.290 nan 0.000 0.552 153 V N 0.082 119.839 119.914 -0.261 0.000 2.295 153 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 153 V C 2.493 178.683 176.094 0.160 0.000 1.049 153 V CA 1.507 63.724 62.300 -0.138 0.000 1.024 153 V CB -0.741 30.921 31.823 -0.269 0.000 0.648 153 V HN 0.366 nan 8.190 nan 0.000 0.447 154 Y N 0.125 120.451 120.300 0.043 0.000 2.181 154 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 154 Y C 2.340 178.246 175.900 0.010 0.000 1.146 154 Y CA 0.841 58.966 58.100 0.043 0.000 1.164 154 Y CB -1.021 37.545 38.460 0.178 0.000 0.982 154 Y HN 0.174 nan 8.280 nan 0.000 0.515 155 L N -0.449 120.899 121.223 0.209 0.000 2.046 155 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 155 L C 2.045 179.003 176.870 0.147 0.000 1.077 155 L CA 1.395 56.311 54.840 0.127 0.000 0.747 155 L CB -0.599 41.485 42.059 0.042 0.000 0.896 155 L HN 0.111 nan 8.230 nan 0.000 0.432 156 D N 0.519 121.019 120.400 0.168 0.000 2.123 156 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 156 D C 2.231 178.694 176.300 0.272 0.000 0.992 156 D CA 1.618 55.766 54.000 0.246 0.000 0.833 156 D CB -0.078 40.832 40.800 0.183 0.000 0.954 156 D HN 0.349 nan 8.370 nan 0.000 0.455 157 A N 0.614 123.536 122.820 0.170 0.000 1.930 157 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 157 A C 2.547 180.227 177.584 0.160 0.000 1.175 157 A CA 1.010 53.150 52.037 0.172 0.000 0.627 157 A CB -0.615 18.228 19.000 -0.261 0.000 0.815 157 A HN 0.146 nan 8.150 nan 0.000 0.443 158 V N 0.081 120.030 119.914 0.058 0.000 2.307 158 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 158 V C 2.666 178.751 176.094 -0.015 0.000 1.045 158 V CA 2.288 64.594 62.300 0.010 0.000 1.024 158 V CB -0.769 31.045 31.823 -0.016 0.000 0.651 158 V HN 0.630 nan 8.190 nan 0.000 0.449 159 R N 1.190 121.692 120.500 0.002 0.000 2.105 159 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 159 R C 2.100 178.165 176.300 -0.391 0.000 1.135 159 R CA 1.886 57.907 56.100 -0.133 0.000 0.967 159 R CB -1.029 29.274 30.300 0.006 0.000 0.861 159 R HN 0.458 nan 8.270 nan 0.000 0.442 160 A N 0.436 123.136 122.820 -0.200 0.000 1.908 160 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 160 A C 2.272 179.710 177.584 -0.242 0.000 1.181 160 A CA 1.665 53.577 52.037 -0.208 0.000 0.627 160 A CB -0.657 18.561 19.000 0.363 0.000 0.818 160 A HN 0.362 nan 8.150 nan 0.000 0.445 161 L N -0.717 120.436 121.223 -0.116 0.000 2.017 161 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 161 L C 2.628 179.356 176.870 -0.237 0.000 1.073 161 L CA 1.819 56.575 54.840 -0.140 0.000 0.745 161 L CB -0.651 41.370 42.059 -0.065 0.000 0.894 161 L HN 0.466 nan 8.230 nan 0.000 0.432 162 E N -0.468 119.583 120.200 -0.247 0.000 2.085 162 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 162 E C 2.255 178.617 176.600 -0.398 0.000 0.994 162 E CA 1.517 57.756 56.400 -0.268 0.000 0.801 162 E CB -0.149 29.419 29.700 -0.221 0.000 0.743 162 E HN 0.285 nan 8.360 nan 0.000 0.453 163 V N 1.357 120.936 119.914 -0.558 0.000 2.323 163 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 163 V C 2.281 177.699 176.094 -1.127 0.000 1.041 163 V CA 1.417 63.256 62.300 -0.770 0.000 1.025 163 V CB -0.282 31.009 31.823 -0.886 0.000 0.656 163 V HN 0.282 nan 8.190 nan 0.000 0.451 164 I N 0.829 120.857 120.570 -0.903 0.000 2.286 164 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 164 I C 2.589 178.355 176.117 -0.586 0.000 1.115 164 I CA 1.777 62.565 61.300 -0.854 0.000 1.392 164 I CB -0.047 37.726 38.000 -0.378 0.000 1.065 164 I HN 0.517 nan 8.210 nan 0.000 0.418 165 S N -0.295 115.161 115.700 -0.407 0.000 2.447 165 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 165 S C 1.990 176.449 174.600 -0.235 0.000 1.006 165 S CA 0.954 59.009 58.200 -0.241 0.000 0.957 165 S CB -0.721 62.373 63.200 -0.177 0.000 0.773 165 S HN 0.628 nan 8.310 nan 0.000 0.507 166 S N 0.365 115.841 115.700 -0.373 0.000 2.522 166 S HA 0.212 4.682 4.470 -0.000 0.000 0.227 166 S C 0.143 174.699 174.600 -0.072 0.000 0.986 166 S CA -0.469 57.587 58.200 -0.240 0.000 0.929 166 S CB -0.731 62.304 63.200 -0.274 0.000 0.769 166 S HN 0.330 nan 8.310 nan 0.000 0.529 167 F N 3.256 123.140 119.950 -0.111 0.000 2.456 167 F HA 0.364 4.891 4.527 -0.000 0.000 0.358 167 F C 1.244 177.018 175.800 -0.044 0.000 1.095 167 F CA -1.920 56.029 58.000 -0.086 0.000 1.216 167 F CB 0.162 39.106 39.000 -0.092 0.000 1.125 167 F HN -0.013 nan 8.300 nan 0.000 0.549 168 D N 1.204 121.700 120.400 0.160 0.000 2.158 168 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 168 D C 1.961 178.296 176.300 0.058 0.000 0.995 168 D CA 1.529 55.571 54.000 0.069 0.000 0.846 168 D CB -0.091 40.727 40.800 0.030 0.000 0.941 168 D HN 0.657 nan 8.370 nan 0.000 0.456 169 E N 1.005 121.262 120.200 0.095 0.000 2.502 169 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 169 E C 0.758 177.433 176.600 0.125 0.000 1.062 169 E CA 0.012 56.462 56.400 0.083 0.000 0.867 169 E CB -0.161 29.630 29.700 0.152 0.000 0.888 169 E HN 0.212 nan 8.360 nan 0.000 0.510 170 V N 0.403 120.417 119.914 0.166 0.000 2.547 170 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 170 V C -0.661 175.468 176.094 0.060 0.000 1.040 170 V CA -0.953 61.436 62.300 0.148 0.000 0.913 170 V CB 1.775 33.714 31.823 0.193 0.000 0.992 170 V HN -0.069 nan 8.190 nan 0.000 0.449 171 D N 4.008 124.435 120.400 0.045 0.000 2.374 171 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 171 D C 1.289 177.597 176.300 0.013 0.000 1.229 171 D CA 0.176 54.185 54.000 0.016 0.000 0.895 171 D CB 1.249 42.056 40.800 0.013 0.000 1.046 171 D HN 0.847 nan 8.370 nan 0.000 0.498 172 E N 1.116 121.312 120.200 -0.006 0.000 2.267 172 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 172 E C 1.364 177.952 176.600 -0.019 0.000 0.998 172 E CA 1.224 57.609 56.400 -0.025 0.000 0.830 172 E CB -0.372 29.305 29.700 -0.040 0.000 0.751 172 E HN 0.497 nan 8.360 nan 0.000 0.491 173 T N -1.399 113.151 114.554 -0.008 0.000 3.100 173 T HA 0.089 4.439 4.350 -0.000 0.000 0.253 173 T C 1.186 175.892 174.700 0.010 0.000 1.118 173 T CA -0.216 61.882 62.100 -0.003 0.000 1.058 173 T CB 0.065 68.932 68.868 -0.001 0.000 0.953 173 T HN 0.026 nan 8.240 nan 0.000 0.515 174 R N 0.820 121.331 120.500 0.018 0.000 2.886 174 R HA 0.488 4.828 4.340 -0.000 0.000 0.306 174 R C -1.004 175.314 176.300 0.031 0.000 1.300 174 R CA -0.255 55.869 56.100 0.040 0.000 1.441 174 R CB 0.455 30.790 30.300 0.058 0.000 1.328 174 R HN 0.414 nan 8.270 nan 0.000 0.629 175 I N 0.399 120.967 120.570 -0.003 0.000 2.378 175 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 175 I C 0.625 176.696 176.117 -0.076 0.000 0.992 175 I CA -0.759 60.513 61.300 -0.048 0.000 1.154 175 I CB 2.048 40.018 38.000 -0.050 0.000 1.315 175 I HN 0.222 nan 8.210 nan 0.000 0.448 176 G N 4.936 113.610 108.800 -0.211 0.000 2.441 176 G HA2 0.716 4.676 3.960 -0.000 0.000 0.334 176 G HA3 0.716 4.676 3.960 -0.000 0.000 0.334 176 G C -0.797 173.979 174.900 -0.206 0.000 1.161 176 G CA -0.522 44.447 45.100 -0.218 0.000 0.935 176 G HN 0.486 nan 8.290 nan 0.000 0.488 177 V N -1.807 118.123 119.914 0.026 0.000 2.680 177 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 177 V C -0.221 175.983 176.094 0.183 0.000 1.052 177 V CA -0.662 61.662 62.300 0.040 0.000 0.908 177 V CB 1.389 33.309 31.823 0.162 0.000 1.001 177 V HN 0.981 nan 8.190 nan 0.000 0.431 178 T N 1.440 116.044 114.554 0.082 0.000 2.840 178 T HA 0.888 5.238 4.350 -0.000 0.000 0.317 178 T C -0.424 174.356 174.700 0.134 0.000 1.401 178 T CA 0.328 62.519 62.100 0.152 0.000 1.028 178 T CB 1.592 70.592 68.868 0.220 0.000 1.317 178 T HN 2.245 nan 8.240 nan 0.000 0.495 179 G N -0.024 108.860 108.800 0.140 0.000 2.325 179 G HA2 0.517 4.477 3.960 -0.000 0.000 0.297 179 G HA3 0.517 4.477 3.960 -0.000 0.000 0.297 179 G C -0.751 174.174 174.900 0.042 0.000 1.448 179 G CA -0.052 45.130 45.100 0.136 0.000 0.838 179 G HN 0.980 nan 8.290 nan 0.000 0.579 180 G N -0.772 108.043 108.800 0.026 0.000 2.452 180 G HA2 0.702 4.662 3.960 -0.000 0.000 0.324 180 G HA3 0.702 4.662 3.960 -0.000 0.000 0.324 180 G C 0.573 175.506 174.900 0.055 0.000 1.214 180 G CA 1.086 46.101 45.100 -0.141 0.000 0.947 180 G HN 2.120 nan 8.290 nan 0.000 0.478 181 S N 0.472 116.231 115.700 0.098 0.000 4.150 181 S HA -0.401 4.069 4.470 -0.000 0.000 0.575 181 S C 2.040 176.823 174.600 0.306 0.000 1.878 181 S CA 2.125 60.546 58.200 0.369 0.000 4.245 181 S CB -1.603 61.901 63.200 0.507 0.000 0.231 181 S HN 1.081 nan 8.310 nan 0.000 0.469 182 Q N 1.091 121.068 119.800 0.295 0.000 2.112 182 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 182 Q C 2.154 178.272 176.000 0.197 0.000 0.987 182 Q CA 2.356 58.367 55.803 0.347 0.000 0.858 182 Q CB -1.138 27.837 28.738 0.395 0.000 0.905 182 Q HN 0.815 nan 8.270 nan 0.000 0.420 183 G N -0.460 108.441 108.800 0.168 0.000 2.432 183 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 183 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 183 G C 1.264 176.231 174.900 0.111 0.000 1.135 183 G CA 0.636 45.827 45.100 0.151 0.000 0.767 183 G HN 0.530 nan 8.290 nan 0.000 0.550 184 G N 0.717 109.564 108.800 0.077 0.000 2.394 184 G HA2 0.113 4.073 3.960 -0.000 0.000 0.215 184 G HA3 0.113 4.073 3.960 -0.000 0.000 0.215 184 G C 1.741 176.646 174.900 0.008 0.000 1.165 184 G CA 1.235 46.353 45.100 0.029 0.000 0.784 184 G HN 0.516 nan 8.290 nan 0.000 0.535 185 G N 0.997 109.815 108.800 0.030 0.000 2.418 185 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 185 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 185 G C 1.782 176.560 174.900 -0.203 0.000 1.158 185 G CA 0.643 45.719 45.100 -0.041 0.000 0.771 185 G HN 0.399 nan 8.290 nan 0.000 0.545 186 L N 0.447 121.531 121.223 -0.232 0.000 2.083 186 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 186 L C 3.162 179.718 176.870 -0.523 0.000 1.083 186 L CA 1.466 55.995 54.840 -0.519 0.000 0.752 186 L CB -0.816 40.846 42.059 -0.661 0.000 0.899 186 L HN 0.194 nan 8.230 nan 0.000 0.433 187 T N 0.242 114.673 114.554 -0.205 0.000 2.708 187 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 187 T C 1.945 176.593 174.700 -0.087 0.000 1.037 187 T CA 1.199 63.294 62.100 -0.009 0.000 1.146 187 T CB -0.021 68.901 68.868 0.090 0.000 0.865 187 T HN 0.081 nan 8.240 nan 0.000 0.435 188 I N 1.568 122.065 120.570 -0.121 0.000 2.252 188 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 188 I C 2.920 178.904 176.117 -0.222 0.000 1.102 188 I CA 0.959 62.183 61.300 -0.128 0.000 1.385 188 I CB -1.703 36.244 38.000 -0.088 0.000 1.064 188 I HN 0.173 nan 8.210 nan 0.000 0.414 189 A N 1.058 123.658 122.820 -0.367 0.000 1.908 189 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 189 A C 2.588 179.907 177.584 -0.442 0.000 1.181 189 A CA 2.165 53.876 52.037 -0.543 0.000 0.627 189 A CB -0.810 17.519 19.000 -1.119 0.000 0.818 189 A HN 0.413 nan 8.150 nan 0.000 0.445 190 A N -0.203 122.396 122.820 -0.368 0.000 1.877 190 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 190 A C 2.502 179.994 177.584 -0.153 0.000 1.186 190 A CA 2.132 54.034 52.037 -0.224 0.000 0.620 190 A CB -1.036 17.896 19.000 -0.113 0.000 0.822 190 A HN 1.118 nan 8.150 nan 0.000 0.443 191 A N -0.428 122.318 122.820 -0.125 0.000 2.015 191 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 191 A C 2.384 179.884 177.584 -0.140 0.000 1.163 191 A CA 1.850 53.828 52.037 -0.097 0.000 0.646 191 A CB -0.743 18.221 19.000 -0.060 0.000 0.806 191 A HN 1.001 nan 8.150 nan 0.000 0.448 192 A N -0.747 121.957 122.820 -0.193 0.000 1.970 192 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 192 A C 1.877 179.310 177.584 -0.252 0.000 1.170 192 A CA 1.157 53.055 52.037 -0.232 0.000 0.645 192 A CB -0.288 18.558 19.000 -0.256 0.000 0.816 192 A HN 0.441 nan 8.150 nan 0.000 0.447 193 L N -1.153 119.911 121.223 -0.266 0.000 2.640 193 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 193 L C 0.701 177.479 176.870 -0.154 0.000 1.123 193 L CA 0.170 54.861 54.840 -0.248 0.000 0.900 193 L CB 0.492 42.354 42.059 -0.328 0.000 1.146 193 L HN 0.297 nan 8.230 nan 0.000 0.484 194 S N -1.264 114.358 115.700 -0.129 0.000 2.541 194 S HA 0.257 4.727 4.470 -0.000 0.000 0.280 194 S C 0.009 174.561 174.600 -0.079 0.000 1.112 194 S CA -0.646 57.499 58.200 -0.091 0.000 0.925 194 S CB 1.532 64.686 63.200 -0.077 0.000 1.067 194 S HN 0.026 nan 8.310 nan 0.000 0.479 195 D N 3.289 123.649 120.400 -0.067 0.000 2.371 195 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 195 D C 1.565 177.835 176.300 -0.050 0.000 0.986 195 D CA 0.626 54.592 54.000 -0.056 0.000 0.899 195 D CB 0.074 40.845 40.800 -0.049 0.000 0.902 195 D HN 0.595 nan 8.370 nan 0.000 0.530 196 I N 0.891 121.428 120.570 -0.054 0.000 2.233 196 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 196 I C -1.335 174.758 176.117 -0.040 0.000 1.093 196 I CA 0.292 61.560 61.300 -0.053 0.000 1.380 196 I CB -1.199 36.759 38.000 -0.069 0.000 1.067 196 I HN -0.109 nan 8.210 nan 0.000 0.413 197 P HA -0.054 nan 4.420 nan 0.000 0.266 197 P C 0.225 177.521 177.300 -0.007 0.000 1.195 197 P CA 0.611 63.704 63.100 -0.012 0.000 0.768 197 P CB 0.594 32.298 31.700 0.006 0.000 0.838 198 K N 1.547 121.952 120.400 0.008 0.000 2.308 198 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 198 K C 0.158 176.757 176.600 -0.002 0.000 1.049 198 K CA 0.354 56.644 56.287 0.004 0.000 0.991 198 K CB 0.363 32.874 32.500 0.018 0.000 0.836 198 K HN 0.578 nan 8.250 nan 0.000 0.500 199 A N -0.002 122.866 122.820 0.081 0.000 2.612 199 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 199 A C -1.819 175.971 177.584 0.345 0.000 1.075 199 A CA -0.598 51.537 52.037 0.164 0.000 0.680 199 A CB 1.687 20.772 19.000 0.142 0.000 1.279 199 A HN 0.117 nan 8.150 nan 0.000 0.411 200 A N 0.279 123.310 122.820 0.351 0.000 2.422 200 A HA 0.715 5.035 4.320 -0.000 0.000 0.302 200 A C -1.382 176.206 177.584 0.007 0.000 1.041 200 A CA -0.465 51.704 52.037 0.220 0.000 0.708 200 A CB 1.575 20.637 19.000 0.102 0.000 1.257 200 A HN 1.583 nan 8.150 nan 0.000 0.414 201 V N 1.745 121.634 119.914 -0.042 0.000 2.376 201 V HA 0.670 4.790 4.120 -0.000 0.000 0.287 201 V C 0.229 176.314 176.094 -0.015 0.000 1.015 201 V CA -0.210 61.957 62.300 -0.221 0.000 0.834 201 V CB 1.265 32.803 31.823 -0.475 0.000 1.001 201 V HN 1.289 nan 8.190 nan 0.000 0.428 202 A N 3.436 126.244 122.820 -0.020 0.000 2.273 202 A HA 0.718 5.038 4.320 -0.000 0.000 0.315 202 A C -0.536 176.967 177.584 -0.134 0.000 1.256 202 A CA -0.618 51.399 52.037 -0.033 0.000 0.851 202 A CB 0.380 19.362 19.000 -0.029 0.000 1.172 202 A HN 0.834 nan 8.150 nan 0.000 0.508 203 D N 2.200 122.448 120.400 -0.254 0.000 2.312 203 D HA 0.367 5.007 4.640 -0.000 0.000 0.252 203 D C -0.324 175.498 176.300 -0.796 0.000 1.150 203 D CA 0.233 53.817 54.000 -0.694 0.000 0.870 203 D CB 0.063 40.274 40.800 -0.981 0.000 1.153 203 D HN 0.588 nan 8.370 nan 0.000 0.457 204 Y N -0.048 120.172 120.300 -0.134 0.000 3.027 204 Y HA -0.195 4.355 4.550 -0.000 0.000 0.213 204 Y C -2.269 173.690 175.900 0.097 0.000 1.196 204 Y CA -1.369 56.722 58.100 -0.015 0.000 0.780 204 Y CB -2.068 36.403 38.460 0.020 0.000 1.183 204 Y HN 0.270 nan 8.280 nan 0.000 0.395 205 P HA 0.012 nan 4.420 nan 0.000 0.268 205 P C -0.168 177.302 177.300 0.283 0.000 1.205 205 P CA 0.235 63.434 63.100 0.166 0.000 0.771 205 P CB 1.011 32.755 31.700 0.074 0.000 0.858 206 Y N 4.261 124.632 120.300 0.118 0.000 2.480 206 Y HA 0.338 4.888 4.550 -0.000 0.000 0.323 206 Y C 1.127 177.037 175.900 0.016 0.000 1.267 206 Y CA -0.721 57.417 58.100 0.064 0.000 1.336 206 Y CB 0.557 39.022 38.460 0.008 0.000 1.361 206 Y HN 0.308 nan 8.280 nan 0.000 0.518 207 L N 1.965 122.819 121.223 -0.616 0.000 3.754 207 L HA -0.206 4.134 4.340 -0.000 0.000 0.410 207 L C -0.474 176.057 176.870 -0.565 0.000 1.230 207 L CA 0.833 55.324 54.840 -0.583 0.000 0.901 207 L CB -2.070 39.876 42.059 -0.188 0.000 1.982 207 L HN 0.493 nan 8.230 nan 0.000 0.822 208 S N 0.419 115.819 115.700 -0.500 0.000 2.557 208 S HA 0.645 5.115 4.470 -0.000 0.000 0.291 208 S C 0.400 174.789 174.600 -0.351 0.000 1.116 208 S CA 0.052 58.065 58.200 -0.312 0.000 0.992 208 S CB 1.618 64.787 63.200 -0.051 0.000 1.028 208 S HN 0.493 nan 8.310 nan 0.000 0.484 209 N N 3.013 121.575 118.700 -0.229 0.000 2.714 209 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 209 N C -0.002 175.438 175.510 -0.116 0.000 1.024 209 N CA 0.753 53.752 53.050 -0.086 0.000 0.726 209 N CB -1.876 36.632 38.487 0.034 0.000 0.908 209 N HN 0.600 nan 8.380 nan 0.000 0.542 210 F N 0.251 120.178 119.950 -0.038 0.000 2.154 210 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 210 F C 2.316 178.075 175.800 -0.069 0.000 1.087 210 F CA 1.912 59.861 58.000 -0.086 0.000 1.274 210 F CB -0.257 38.755 39.000 0.019 0.000 1.009 210 F HN 0.490 nan 8.300 nan 0.000 0.485 211 E N 0.077 120.381 120.200 0.173 0.000 2.077 211 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 211 E C 2.430 179.074 176.600 0.073 0.000 0.989 211 E CA 1.264 57.736 56.400 0.120 0.000 0.800 211 E CB -0.040 29.718 29.700 0.096 0.000 0.746 211 E HN 0.317 nan 8.360 nan 0.000 0.452 212 R N -0.149 120.381 120.500 0.050 0.000 2.075 212 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 212 R C 2.228 178.499 176.300 -0.048 0.000 1.114 212 R CA 1.137 57.252 56.100 0.025 0.000 0.972 212 R CB -0.255 30.090 30.300 0.075 0.000 0.869 212 R HN 0.158 nan 8.270 nan 0.000 0.437 213 A N 2.063 124.776 122.820 -0.179 0.000 1.903 213 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 213 A C 2.155 179.616 177.584 -0.205 0.000 1.191 213 A CA 1.982 53.763 52.037 -0.425 0.000 0.638 213 A CB -0.923 17.297 19.000 -1.301 0.000 0.823 213 A HN 0.628 nan 8.150 nan 0.000 0.451 214 I N -4.083 116.447 120.570 -0.066 0.000 3.001 214 I HA -0.034 4.136 4.170 -0.000 0.000 0.268 214 I C 0.769 176.937 176.117 0.085 0.000 1.267 214 I CA 1.692 63.035 61.300 0.071 0.000 1.472 214 I CB -0.281 37.811 38.000 0.153 0.000 1.089 214 I HN -0.010 nan 8.210 nan 0.000 0.468 215 D N 0.658 121.092 120.400 0.057 0.000 2.366 215 D HA 0.110 4.750 4.640 -0.000 0.000 0.205 215 D C 2.056 178.394 176.300 0.063 0.000 1.022 215 D CA 0.632 54.669 54.000 0.061 0.000 0.868 215 D CB 0.907 41.736 40.800 0.048 0.000 0.953 215 D HN 0.303 nan 8.370 nan 0.000 0.514 216 V N 0.228 120.182 119.914 0.066 0.000 3.484 216 V HA 0.307 4.427 4.120 -0.000 0.000 0.252 216 V C 0.940 177.152 176.094 0.196 0.000 1.282 216 V CA 0.149 62.520 62.300 0.117 0.000 1.104 216 V CB 0.364 32.229 31.823 0.069 0.000 0.868 216 V HN 0.091 nan 8.190 nan 0.000 0.457 217 A N 0.276 123.190 122.820 0.157 0.000 2.498 217 A HA 0.384 4.704 4.320 -0.000 0.000 0.239 217 A C 0.611 178.256 177.584 0.101 0.000 1.068 217 A CA 0.419 52.564 52.037 0.181 0.000 0.766 217 A CB 0.135 19.293 19.000 0.264 0.000 1.003 217 A HN 0.430 nan 8.150 nan 0.000 0.497 218 L N 0.704 121.934 121.223 0.011 0.000 2.858 218 L HA 0.235 4.575 4.340 -0.000 0.000 0.251 218 L C 0.323 177.170 176.870 -0.039 0.000 1.149 218 L CA 0.165 54.977 54.840 -0.047 0.000 0.955 218 L CB -0.231 41.724 42.059 -0.174 0.000 1.289 218 L HN 0.824 nan 8.230 nan 0.000 0.542 219 E N -0.679 119.510 120.200 -0.018 0.000 2.445 219 E HA 0.375 4.725 4.350 -0.000 0.000 0.273 219 E C -0.933 175.674 176.600 0.011 0.000 0.961 219 E CA -0.976 55.414 56.400 -0.017 0.000 0.807 219 E CB 1.321 30.986 29.700 -0.059 0.000 1.362 219 E HN -0.147 nan 8.360 nan 0.000 0.453 220 E N 1.140 121.339 120.200 -0.001 0.000 2.425 220 E HA 0.080 4.430 4.350 -0.000 0.000 0.258 220 E C -1.754 174.773 176.600 -0.121 0.000 1.151 220 E CA -1.480 54.913 56.400 -0.011 0.000 0.958 220 E CB 0.165 29.873 29.700 0.014 0.000 0.968 220 E HN 0.293 nan 8.360 nan 0.000 0.451 221 P HA 0.120 nan 4.420 nan 0.000 0.275 221 P C 0.549 177.878 177.300 0.048 0.000 1.310 221 P CA 0.113 63.108 63.100 -0.175 0.000 0.904 221 P CB 0.107 31.419 31.700 -0.647 0.000 1.381 222 Y N 0.728 121.149 120.300 0.200 0.000 2.256 222 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 222 Y C 2.025 178.009 175.900 0.140 0.000 1.155 222 Y CA 1.106 59.349 58.100 0.239 0.000 1.203 222 Y CB -1.181 37.423 38.460 0.240 0.000 0.980 222 Y HN -0.094 nan 8.280 nan 0.000 0.530 223 L N -0.371 121.003 121.223 0.252 0.000 2.551 223 L HA -0.136 4.204 4.340 -0.000 0.000 0.228 223 L C 1.877 178.816 176.870 0.115 0.000 1.153 223 L CA 0.756 55.693 54.840 0.160 0.000 0.851 223 L CB -0.482 41.649 42.059 0.120 0.000 0.959 223 L HN 0.275 nan 8.230 nan 0.000 0.451 224 E N 0.689 120.959 120.200 0.116 0.000 2.160 224 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 224 E C 2.202 178.833 176.600 0.052 0.000 0.991 224 E CA 1.156 57.614 56.400 0.096 0.000 0.810 224 E CB -0.092 29.675 29.700 0.112 0.000 0.742 224 E HN 0.560 nan 8.360 nan 0.000 0.466 225 I N 1.487 122.067 120.570 0.016 0.000 2.202 225 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 225 I C 1.734 177.638 176.117 -0.356 0.000 1.091 225 I CA 1.053 62.233 61.300 -0.200 0.000 1.368 225 I CB -0.311 37.618 38.000 -0.117 0.000 1.058 225 I HN 0.047 nan 8.210 nan 0.000 0.410 226 N N 0.634 119.289 118.700 -0.074 0.000 2.061 226 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 226 N C 1.908 177.452 175.510 0.057 0.000 1.030 226 N CA 1.758 54.839 53.050 0.052 0.000 0.856 226 N CB -0.476 38.079 38.487 0.113 0.000 1.023 226 N HN 0.171 nan 8.380 nan 0.000 0.424 227 S N 0.021 115.754 115.700 0.055 0.000 2.368 227 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 227 S C 1.617 176.271 174.600 0.091 0.000 1.030 227 S CA 0.731 58.976 58.200 0.075 0.000 0.999 227 S CB -0.448 62.802 63.200 0.083 0.000 0.844 227 S HN 0.391 nan 8.310 nan 0.000 0.459 228 F N 1.767 121.662 119.950 -0.091 0.000 2.134 228 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 228 F C 1.620 177.438 175.800 0.031 0.000 1.097 228 F CA 1.293 59.248 58.000 -0.074 0.000 1.264 228 F CB -0.352 38.554 39.000 -0.157 0.000 1.001 228 F HN 0.114 nan 8.300 nan 0.000 0.479 229 F N 0.746 120.730 119.950 0.058 0.000 2.234 229 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 229 F C 2.460 178.208 175.800 -0.087 0.000 1.087 229 F CA 0.987 58.954 58.000 -0.055 0.000 1.340 229 F CB -1.337 37.695 39.000 0.054 0.000 1.031 229 F HN -0.083 nan 8.300 nan 0.000 0.500 230 R N 0.114 120.688 120.500 0.124 0.000 2.081 230 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 230 R C 2.123 178.416 176.300 -0.011 0.000 1.131 230 R CA 1.427 57.559 56.100 0.054 0.000 0.960 230 R CB -0.280 30.052 30.300 0.052 0.000 0.856 230 R HN 0.216 nan 8.270 nan 0.000 0.436 231 R N -0.201 120.263 120.500 -0.061 0.000 2.275 231 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 231 R C -0.037 176.160 176.300 -0.173 0.000 0.989 231 R CA 0.443 56.483 56.100 -0.099 0.000 1.016 231 R CB 0.278 30.530 30.300 -0.080 0.000 0.918 231 R HN 0.187 nan 8.270 nan 0.000 0.473 232 N N -0.094 118.453 118.700 -0.255 0.000 2.707 232 N HA 0.078 4.818 4.740 -0.000 0.000 0.249 232 N C -0.294 175.117 175.510 -0.165 0.000 1.299 232 N CA -0.067 52.805 53.050 -0.296 0.000 0.769 232 N CB 1.918 40.012 38.487 -0.654 0.000 1.236 232 N HN 0.126 nan 8.380 nan 0.000 0.524 233 G N 0.339 109.081 108.800 -0.097 0.000 2.985 233 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 233 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 233 G C 0.787 175.646 174.900 -0.069 0.000 1.165 233 G CA 0.038 45.102 45.100 -0.060 0.000 0.776 233 G HN 0.416 nan 8.290 nan 0.000 0.541 234 S N 0.693 116.349 115.700 -0.073 0.000 2.549 234 S HA 0.260 4.730 4.470 -0.000 0.000 0.283 234 S C -1.004 173.542 174.600 -0.090 0.000 1.320 234 S CA -0.830 57.331 58.200 -0.066 0.000 1.058 234 S CB 1.982 65.152 63.200 -0.050 0.000 0.882 234 S HN -0.057 nan 8.310 nan 0.000 0.498 235 P HA -0.080 nan 4.420 nan 0.000 0.216 235 P C 1.059 178.296 177.300 -0.105 0.000 1.150 235 P CA 1.198 64.233 63.100 -0.108 0.000 0.837 235 P CB 0.045 31.699 31.700 -0.076 0.000 0.786 236 E N -1.251 118.907 120.200 -0.069 0.000 2.110 236 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 236 E C 2.004 178.580 176.600 -0.040 0.000 0.988 236 E CA 1.403 57.774 56.400 -0.048 0.000 0.804 236 E CB -1.396 28.286 29.700 -0.029 0.000 0.745 236 E HN 0.205 nan 8.360 nan 0.000 0.458 237 T N 0.376 114.907 114.554 -0.038 0.000 2.746 237 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 237 T C 1.790 176.508 174.700 0.029 0.000 1.039 237 T CA 1.516 63.628 62.100 0.020 0.000 1.142 237 T CB -0.171 68.707 68.868 0.018 0.000 0.866 237 T HN 0.284 nan 8.240 nan 0.000 0.444 238 E N 0.424 120.510 120.200 -0.190 0.000 2.047 238 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 238 E C 2.220 178.690 176.600 -0.218 0.000 0.987 238 E CA 0.974 57.056 56.400 -0.530 0.000 0.799 238 E CB -0.074 29.109 29.700 -0.861 0.000 0.752 238 E HN 0.250 nan 8.360 nan 0.000 0.449 239 V N 1.129 120.961 119.914 -0.136 0.000 2.287 239 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 239 V C 2.577 178.663 176.094 -0.014 0.000 1.053 239 V CA 2.172 64.433 62.300 -0.066 0.000 1.027 239 V CB -0.767 31.024 31.823 -0.053 0.000 0.646 239 V HN 0.318 nan 8.190 nan 0.000 0.447 240 Q N 0.684 120.488 119.800 0.007 0.000 2.061 240 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 240 Q C 2.151 178.180 176.000 0.048 0.000 0.984 240 Q CA 2.421 58.242 55.803 0.030 0.000 0.846 240 Q CB -0.796 27.962 28.738 0.033 0.000 0.902 240 Q HN 0.584 nan 8.270 nan 0.000 0.421 241 A N -0.058 122.829 122.820 0.112 0.000 1.908 241 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 241 A C 1.975 179.591 177.584 0.052 0.000 1.181 241 A CA 1.971 54.086 52.037 0.130 0.000 0.627 241 A CB -0.525 18.733 19.000 0.431 0.000 0.818 241 A HN 0.439 nan 8.150 nan 0.000 0.445 242 M N -0.400 119.257 119.600 0.095 0.000 2.254 242 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 242 M C 2.018 178.315 176.300 -0.005 0.000 1.066 242 M CA 1.715 57.042 55.300 0.046 0.000 1.123 242 M CB -1.173 31.466 32.600 0.064 0.000 1.388 242 M HN 0.598 nan 8.290 nan 0.000 0.425 243 K N 0.116 120.516 120.400 0.001 0.000 2.026 243 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 243 K C 1.834 178.463 176.600 0.048 0.000 1.048 243 K CA 1.936 58.220 56.287 -0.005 0.000 0.929 243 K CB -0.043 32.469 32.500 0.019 0.000 0.713 243 K HN 0.209 nan 8.250 nan 0.000 0.439 244 T N 2.066 116.653 114.554 0.056 0.000 2.665 244 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 244 T C 1.789 176.541 174.700 0.088 0.000 1.035 244 T CA 1.622 63.768 62.100 0.077 0.000 1.151 244 T CB -0.187 68.612 68.868 -0.114 0.000 0.862 244 T HN 0.190 nan 8.240 nan 0.000 0.438 245 L N 1.529 122.663 121.223 -0.148 0.000 2.131 245 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 245 L C 2.879 179.817 176.870 0.113 0.000 1.092 245 L CA 1.339 56.019 54.840 -0.266 0.000 0.759 245 L CB -0.733 40.890 42.059 -0.726 0.000 0.903 245 L HN 0.403 nan 8.230 nan 0.000 0.435 246 S N -0.883 114.864 115.700 0.078 0.000 2.419 246 S HA -0.233 4.237 4.470 -0.000 0.000 0.235 246 S C 1.843 176.521 174.600 0.130 0.000 1.019 246 S CA 1.007 59.251 58.200 0.073 0.000 0.982 246 S CB -0.749 62.385 63.200 -0.109 0.000 0.789 246 S HN 0.442 nan 8.310 nan 0.000 0.490 247 Y N 0.499 120.843 120.300 0.073 0.000 2.439 247 Y HA 0.173 4.723 4.550 -0.000 0.000 0.292 247 Y C 1.461 177.410 175.900 0.082 0.000 1.130 247 Y CA 0.734 58.811 58.100 -0.037 0.000 1.254 247 Y CB -0.352 37.571 38.460 -0.894 0.000 1.000 247 Y HN 0.323 nan 8.280 nan 0.000 0.554 248 F N -1.428 118.914 119.950 0.653 0.000 2.704 248 F HA 0.113 4.640 4.527 -0.000 0.000 0.304 248 F C 0.696 176.903 175.800 0.678 0.000 1.094 248 F CA -0.544 57.873 58.000 0.695 0.000 1.275 248 F CB 0.138 39.400 39.000 0.437 0.000 1.073 248 F HN -0.208 nan 8.300 nan 0.000 0.586 249 D N 2.643 123.471 120.400 0.715 0.000 2.389 249 D HA -0.013 4.627 4.640 -0.000 0.000 0.263 249 D C 1.628 178.088 176.300 0.267 0.000 1.255 249 D CA 0.237 54.518 54.000 0.468 0.000 0.914 249 D CB 0.659 41.682 40.800 0.372 0.000 1.116 249 D HN 0.432 nan 8.370 nan 0.000 0.502 250 I N 2.302 122.962 120.570 0.151 0.000 2.567 250 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 250 I C 2.145 178.280 176.117 0.029 0.000 1.184 250 I CA 0.747 62.093 61.300 0.075 0.000 1.451 250 I CB -0.433 37.570 38.000 0.006 0.000 1.089 250 I HN 0.385 nan 8.210 nan 0.000 0.441 251 M N 1.229 120.825 119.600 -0.007 0.000 2.279 251 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 251 M C 1.275 177.443 176.300 -0.220 0.000 1.062 251 M CA 1.783 57.034 55.300 -0.082 0.000 1.099 251 M CB -0.601 31.943 32.600 -0.093 0.000 1.394 251 M HN 0.160 nan 8.290 nan 0.000 0.426 252 N N 1.190 119.808 118.700 -0.137 0.000 2.354 252 N HA 0.076 4.816 4.740 -0.000 0.000 0.179 252 N C 1.744 177.265 175.510 0.018 0.000 1.021 252 N CA 1.109 54.033 53.050 -0.209 0.000 0.887 252 N CB -0.198 38.110 38.487 -0.299 0.000 0.974 252 N HN 0.448 nan 8.380 nan 0.000 0.437 253 L N 0.452 121.776 121.223 0.169 0.000 2.341 253 L HA 0.130 4.470 4.340 -0.000 0.000 0.214 253 L C 2.269 179.146 176.870 0.012 0.000 1.115 253 L CA 0.183 55.118 54.840 0.158 0.000 0.820 253 L CB -0.265 41.818 42.059 0.041 0.000 0.944 253 L HN 0.039 nan 8.230 nan 0.000 0.452 254 A N 0.759 123.607 122.820 0.047 0.000 1.917 254 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 254 A C 2.162 179.762 177.584 0.027 0.000 1.182 254 A CA 2.001 54.053 52.037 0.026 0.000 0.633 254 A CB -1.010 18.033 19.000 0.071 0.000 0.819 254 A HN 0.648 nan 8.150 nan 0.000 0.448 255 Y N -0.701 119.586 120.300 -0.022 0.000 2.483 255 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 255 Y C 1.982 177.875 175.900 -0.013 0.000 1.143 255 Y CA 1.273 59.365 58.100 -0.014 0.000 1.289 255 Y CB -0.335 38.119 38.460 -0.011 0.000 0.983 255 Y HN 0.189 nan 8.280 nan 0.000 0.556 256 R N 0.639 120.715 120.500 -0.707 0.000 2.236 256 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 256 R C 0.030 176.167 176.300 -0.271 0.000 1.036 256 R CA 0.295 56.036 56.100 -0.597 0.000 1.001 256 R CB 0.044 30.003 30.300 -0.568 0.000 0.896 256 R HN 0.147 nan 8.270 nan 0.000 0.464 257 V N 2.121 121.923 119.914 -0.187 0.000 2.555 257 V HA 0.019 4.139 4.120 -0.000 0.000 0.286 257 V C 0.833 176.876 176.094 -0.086 0.000 1.044 257 V CA 0.542 62.771 62.300 -0.119 0.000 1.026 257 V CB 1.387 33.157 31.823 -0.087 0.000 0.981 257 V HN 0.116 nan 8.190 nan 0.000 0.480 258 K N 2.908 123.265 120.400 -0.072 0.000 2.501 258 K HA 0.249 4.568 4.320 -0.000 0.000 0.204 258 K C -0.250 176.324 176.600 -0.042 0.000 1.067 258 K CA 0.105 56.361 56.287 -0.052 0.000 1.060 258 K CB 1.110 33.580 32.500 -0.051 0.000 0.873 258 K HN 0.632 nan 8.250 nan 0.000 0.540 259 V N -1.188 118.702 119.914 -0.041 0.000 2.994 259 V HA 0.663 4.783 4.120 -0.000 0.000 0.318 259 V C -2.775 173.299 176.094 -0.033 0.000 1.085 259 V CA -2.991 59.282 62.300 -0.044 0.000 0.998 259 V CB 1.661 33.463 31.823 -0.035 0.000 1.063 259 V HN -0.174 nan 8.190 nan 0.000 0.447 260 P HA 0.320 nan 4.420 nan 0.000 0.268 260 P C -0.872 176.547 177.300 0.199 0.000 1.204 260 P CA 0.120 63.223 63.100 0.006 0.000 0.768 260 P CB 0.775 32.297 31.700 -0.297 0.000 0.842 261 V N 4.525 124.535 119.914 0.161 0.000 2.588 261 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 261 V C -0.374 175.635 176.094 -0.142 0.000 1.042 261 V CA -0.636 61.681 62.300 0.029 0.000 0.877 261 V CB 1.867 33.700 31.823 0.015 0.000 0.996 261 V HN 0.335 nan 8.190 nan 0.000 0.425 262 L N 5.581 126.497 121.223 -0.512 0.000 2.341 262 L HA 0.805 5.145 4.340 -0.000 0.000 0.278 262 L C -0.640 176.137 176.870 -0.155 0.000 1.005 262 L CA -0.091 54.439 54.840 -0.517 0.000 0.818 262 L CB 1.451 42.773 42.059 -1.229 0.000 1.259 262 L HN 0.804 nan 8.230 nan 0.000 0.418 263 M N 3.636 123.215 119.600 -0.035 0.000 2.501 263 M HA 0.659 5.139 4.480 -0.000 0.000 0.293 263 M C -1.123 174.975 176.300 -0.336 0.000 1.192 263 M CA -0.345 54.883 55.300 -0.119 0.000 0.886 263 M CB 2.348 34.883 32.600 -0.110 0.000 1.710 263 M HN 0.777 nan 8.290 nan 0.000 0.457 264 S N 3.196 118.522 115.700 -0.624 0.000 2.566 264 S HA 0.899 5.369 4.470 -0.000 0.000 0.298 264 S C -1.084 173.340 174.600 -0.293 0.000 1.083 264 S CA -0.741 57.024 58.200 -0.724 0.000 0.978 264 S CB 2.202 64.523 63.200 -1.465 0.000 1.073 264 S HN 0.701 nan 8.310 nan 0.000 0.491 265 I N 0.863 121.359 120.570 -0.123 0.000 2.680 265 I HA 0.659 4.829 4.170 -0.000 0.000 0.291 265 I C -0.224 175.988 176.117 0.158 0.000 1.244 265 I CA -0.155 61.174 61.300 0.048 0.000 1.042 265 I CB 1.712 39.703 38.000 -0.014 0.000 1.277 265 I HN 1.009 nan 8.210 nan 0.000 0.423 266 G N 6.691 115.610 108.800 0.198 0.000 2.322 266 G HA2 0.469 4.429 3.960 -0.000 0.000 0.309 266 G HA3 0.469 4.429 3.960 -0.000 0.000 0.309 266 G C 0.468 175.485 174.900 0.195 0.000 1.121 266 G CA -0.499 44.740 45.100 0.233 0.000 0.886 266 G HN 0.735 nan 8.290 nan 0.000 0.447 267 L N 2.477 123.795 121.223 0.159 0.000 2.465 267 L HA 0.066 4.406 4.340 -0.000 0.000 0.224 267 L C 1.921 178.890 176.870 0.164 0.000 1.145 267 L CA 0.744 55.651 54.840 0.111 0.000 0.834 267 L CB -0.142 41.929 42.059 0.020 0.000 0.944 267 L HN 0.769 nan 8.230 nan 0.000 0.451 268 I N -4.701 115.986 120.570 0.195 0.000 3.914 268 I HA 0.218 4.388 4.170 -0.000 0.000 0.333 268 I C 0.272 176.531 176.117 0.237 0.000 1.449 268 I CA -0.463 60.988 61.300 0.252 0.000 1.135 268 I CB -0.043 38.039 38.000 0.138 0.000 1.073 268 I HN -0.110 nan 8.210 nan 0.000 0.401 269 D N 3.107 123.671 120.400 0.273 0.000 2.382 269 D HA 0.028 4.668 4.640 -0.000 0.000 0.259 269 D C 0.488 176.918 176.300 0.216 0.000 1.224 269 D CA 0.317 54.438 54.000 0.201 0.000 0.894 269 D CB 1.135 42.058 40.800 0.205 0.000 1.127 269 D HN 0.390 nan 8.370 nan 0.000 0.487 270 K N 2.204 122.578 120.400 -0.044 0.000 2.374 270 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 270 K C 1.479 178.036 176.600 -0.071 0.000 1.023 270 K CA -0.154 56.012 56.287 -0.202 0.000 1.103 270 K CB 0.954 33.213 32.500 -0.402 0.000 0.848 270 K HN 0.172 nan 8.250 nan 0.000 0.528 271 V N 0.747 120.583 119.914 -0.131 0.000 2.436 271 V HA -0.060 4.060 4.120 -0.000 0.000 0.240 271 V C 0.968 177.064 176.094 0.004 0.000 1.040 271 V CA 1.216 63.368 62.300 -0.246 0.000 1.052 271 V CB 0.268 31.567 31.823 -0.874 0.000 0.707 271 V HN 0.335 nan 8.190 nan 0.000 0.469 272 T N -0.274 114.309 114.554 0.048 0.000 3.149 272 T HA 0.463 4.813 4.350 -0.000 0.000 0.373 272 T C -2.805 172.093 174.700 0.331 0.000 1.364 272 T CA -2.058 60.255 62.100 0.355 0.000 1.110 272 T CB 0.910 70.044 68.868 0.444 0.000 1.127 272 T HN 0.103 nan 8.240 nan 0.000 0.576 273 P HA 0.178 nan 4.420 nan 0.000 0.268 273 P C -1.788 175.639 177.300 0.213 0.000 1.205 273 P CA -1.337 61.959 63.100 0.326 0.000 0.771 273 P CB 0.318 32.193 31.700 0.291 0.000 0.858 274 P HA -0.290 nan 4.420 nan 0.000 0.217 274 P C 1.556 179.013 177.300 0.261 0.000 1.158 274 P CA 2.216 65.441 63.100 0.208 0.000 0.887 274 P CB -0.418 31.337 31.700 0.091 0.000 0.792 275 S N -0.855 114.871 115.700 0.043 0.000 2.374 275 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 275 S C 2.011 176.787 174.600 0.292 0.000 1.037 275 S CA 2.399 60.611 58.200 0.020 0.000 1.024 275 S CB -2.326 60.658 63.200 -0.361 0.000 0.861 275 S HN 0.365 nan 8.310 nan 0.000 0.456 276 T N 0.184 114.864 114.554 0.210 0.000 2.788 276 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 276 T C 1.784 176.618 174.700 0.223 0.000 1.044 276 T CA 1.183 63.405 62.100 0.203 0.000 1.139 276 T CB -0.931 68.000 68.868 0.106 0.000 0.867 276 T HN 0.272 nan 8.240 nan 0.000 0.454 277 V N 0.213 120.272 119.914 0.242 0.000 2.407 277 V HA 0.054 4.174 4.120 -0.000 0.000 0.245 277 V C 2.346 178.539 176.094 0.165 0.000 1.041 277 V CA 1.228 63.633 62.300 0.174 0.000 1.040 277 V CB -0.917 30.984 31.823 0.130 0.000 0.671 277 V HN 0.354 nan 8.190 nan 0.000 0.455 278 F N 0.963 121.005 119.950 0.153 0.000 2.216 278 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 278 F C 2.415 178.341 175.800 0.211 0.000 1.085 278 F CA 1.335 59.446 58.000 0.185 0.000 1.326 278 F CB -0.759 38.346 39.000 0.174 0.000 1.027 278 F HN 0.089 nan 8.300 nan 0.000 0.497 279 A N 0.060 123.113 122.820 0.388 0.000 1.883 279 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 279 A C 2.446 180.147 177.584 0.195 0.000 1.186 279 A CA 2.020 54.170 52.037 0.187 0.000 0.624 279 A CB -1.375 17.721 19.000 0.160 0.000 0.822 279 A HN 0.317 nan 8.150 nan 0.000 0.444 280 A N -1.636 121.287 122.820 0.172 0.000 1.877 280 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 280 A C 2.186 179.852 177.584 0.136 0.000 1.186 280 A CA 1.747 53.864 52.037 0.135 0.000 0.620 280 A CB -0.895 18.159 19.000 0.090 0.000 0.822 280 A HN 0.768 nan 8.150 nan 0.000 0.443 281 Y N 1.298 121.600 120.300 0.004 0.000 2.181 281 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 281 Y C 1.932 177.819 175.900 -0.021 0.000 1.146 281 Y CA 2.113 60.186 58.100 -0.045 0.000 1.164 281 Y CB -0.200 38.169 38.460 -0.151 0.000 0.982 281 Y HN 0.311 nan 8.280 nan 0.000 0.515 282 N N -0.880 117.831 118.700 0.018 0.000 2.512 282 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 282 N C 1.153 176.499 175.510 -0.274 0.000 1.073 282 N CA 0.929 53.903 53.050 -0.127 0.000 0.911 282 N CB -0.353 38.116 38.487 -0.030 0.000 0.964 282 N HN 0.536 nan 8.380 nan 0.000 0.447 283 H N -0.183 118.830 119.070 -0.096 0.000 2.553 283 H HA 0.209 4.765 4.556 -0.000 0.000 0.265 283 H C 0.304 175.585 175.328 -0.078 0.000 0.964 283 H CA -0.081 55.920 56.048 -0.079 0.000 1.156 283 H CB 0.693 30.424 29.762 -0.051 0.000 1.411 283 H HN 0.100 nan 8.280 nan 0.000 0.558 284 L N 1.927 123.111 121.223 -0.066 0.000 2.410 284 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 284 L C 0.233 177.031 176.870 -0.121 0.000 1.152 284 L CA 0.554 55.331 54.840 -0.105 0.000 0.855 284 L CB 0.620 42.560 42.059 -0.197 0.000 1.129 284 L HN 0.051 nan 8.230 nan 0.000 0.463 285 E N 2.398 122.566 120.200 -0.053 0.000 2.683 285 E HA 0.344 4.694 4.350 -0.000 0.000 0.224 285 E C -0.593 175.983 176.600 -0.039 0.000 1.046 285 E CA -0.186 56.187 56.400 -0.044 0.000 0.811 285 E CB 1.511 31.213 29.700 0.003 0.000 1.296 285 E HN 0.555 nan 8.360 nan 0.000 0.421 286 T N 0.176 114.696 114.554 -0.057 0.000 2.700 286 T HA 0.127 4.477 4.350 -0.000 0.000 0.307 286 T C -1.464 173.219 174.700 -0.029 0.000 1.580 286 T CA -0.873 61.205 62.100 -0.037 0.000 0.992 286 T CB 1.168 70.013 68.868 -0.038 0.000 1.577 286 T HN 0.232 nan 8.240 nan 0.000 0.496 287 K N 2.186 122.586 120.400 -0.001 0.000 2.453 287 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 287 K C -0.323 176.312 176.600 0.057 0.000 1.045 287 K CA 0.409 56.717 56.287 0.035 0.000 1.059 287 K CB -0.026 32.505 32.500 0.053 0.000 0.901 287 K HN 0.623 nan 8.250 nan 0.000 0.475 288 K N 2.408 122.850 120.400 0.071 0.000 2.556 288 K HA 0.367 4.687 4.320 -0.000 0.000 0.274 288 K C -1.632 175.096 176.600 0.213 0.000 0.966 288 K CA -1.068 55.286 56.287 0.112 0.000 0.865 288 K CB 1.872 34.361 32.500 -0.019 0.000 1.444 288 K HN 0.511 nan 8.250 nan 0.000 0.433 289 E N 1.805 122.165 120.200 0.267 0.000 2.321 289 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 289 E C -2.057 174.531 176.600 -0.019 0.000 0.910 289 E CA -0.913 55.590 56.400 0.172 0.000 0.770 289 E CB 1.840 31.594 29.700 0.090 0.000 1.225 289 E HN 0.513 nan 8.360 nan 0.000 0.417 290 L N 4.282 125.278 121.223 -0.378 0.000 2.280 290 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 290 L C -1.206 175.418 176.870 -0.409 0.000 1.023 290 L CA -0.544 53.877 54.840 -0.698 0.000 0.819 290 L CB 0.994 42.151 42.059 -1.504 0.000 1.212 290 L HN 0.343 nan 8.230 nan 0.000 0.420 291 K N 4.781 125.004 120.400 -0.296 0.000 2.262 291 K HA 0.460 4.780 4.320 -0.000 0.000 0.282 291 K C -1.054 175.250 176.600 -0.494 0.000 1.066 291 K CA -0.388 55.717 56.287 -0.303 0.000 0.901 291 K CB 1.604 34.118 32.500 0.023 0.000 1.089 291 K HN 0.398 nan 8.250 nan 0.000 0.476 292 V N 4.722 124.304 119.914 -0.552 0.000 2.398 292 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 292 V C -0.880 174.889 176.094 -0.541 0.000 1.026 292 V CA -0.841 61.233 62.300 -0.376 0.000 0.868 292 V CB 0.647 32.386 31.823 -0.140 0.000 0.982 292 V HN 0.504 nan 8.190 nan 0.000 0.443 293 Y N 4.001 124.308 120.300 0.012 0.000 2.376 293 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 293 Y C 1.019 176.971 175.900 0.086 0.000 0.970 293 Y CA -0.871 57.280 58.100 0.085 0.000 1.248 293 Y CB 1.410 39.927 38.460 0.094 0.000 1.117 293 Y HN 0.599 nan 8.280 nan 0.000 0.476 294 R N 1.495 122.030 120.500 0.057 0.000 2.091 294 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 294 R C 0.265 176.384 176.300 -0.301 0.000 1.136 294 R CA 2.005 57.953 56.100 -0.254 0.000 0.959 294 R CB -0.432 29.494 30.300 -0.624 0.000 0.856 294 R HN 0.707 nan 8.270 nan 0.000 0.437 295 Y N -1.382 119.029 120.300 0.186 0.000 2.468 295 Y HA 0.325 4.875 4.550 -0.000 0.000 0.268 295 Y C -0.334 175.462 175.900 -0.174 0.000 1.177 295 Y CA -0.591 57.509 58.100 0.000 0.000 1.265 295 Y CB 0.114 38.525 38.460 -0.082 0.000 1.103 295 Y HN -0.140 nan 8.280 nan 0.000 0.522 296 F N -0.665 119.384 119.950 0.165 0.000 2.470 296 F HA 0.666 5.193 4.527 -0.000 0.000 0.329 296 F C 1.007 176.850 175.800 0.071 0.000 1.072 296 F CA -0.923 57.137 58.000 0.100 0.000 0.989 296 F CB 1.306 40.336 39.000 0.051 0.000 1.193 296 F HN -0.077 nan 8.300 nan 0.000 0.481 297 G N -0.709 108.211 108.800 0.200 0.000 3.099 297 G HA2 0.132 4.092 3.960 -0.000 0.000 0.151 297 G HA3 0.132 4.092 3.960 -0.000 0.000 0.151 297 G C -1.245 173.656 174.900 0.003 0.000 1.265 297 G CA -0.403 44.765 45.100 0.113 0.000 0.981 297 G HN 0.590 nan 8.290 nan 0.000 0.601 298 H N 1.322 120.284 119.070 -0.180 0.000 3.092 298 H HA 0.403 4.959 4.556 -0.000 0.000 0.263 298 H C 0.065 175.224 175.328 -0.281 0.000 1.611 298 H CA 0.283 56.069 56.048 -0.437 0.000 1.457 298 H CB -0.651 28.944 29.762 -0.277 0.000 1.731 298 H HN 0.554 nan 8.280 nan 0.000 0.532 299 E N 2.031 122.026 120.200 -0.343 0.000 2.422 299 E HA 0.030 4.380 4.350 -0.000 0.000 0.280 299 E C -1.346 175.365 176.600 0.186 0.000 1.091 299 E CA -1.215 55.204 56.400 0.031 0.000 0.849 299 E CB 0.513 30.299 29.700 0.144 0.000 1.353 299 E HN 0.213 nan 8.360 nan 0.000 0.449 300 Y N 1.758 122.126 120.300 0.113 0.000 2.805 300 Y HA 0.184 4.734 4.550 -0.000 0.000 0.331 300 Y C -0.424 175.455 175.900 -0.034 0.000 1.241 300 Y CA 0.527 58.671 58.100 0.075 0.000 1.546 300 Y CB 0.305 38.800 38.460 0.059 0.000 1.248 300 Y HN 0.371 nan 8.280 nan 0.000 0.559 301 I N 10.211 130.383 120.570 -0.664 0.000 2.359 301 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 301 I C -1.754 173.713 176.117 -1.084 0.000 1.018 301 I CA -2.041 58.633 61.300 -1.043 0.000 1.173 301 I CB 1.525 38.854 38.000 -1.117 0.000 1.326 301 I HN 0.543 nan 8.210 nan 0.000 0.462 302 P HA -0.221 nan 4.420 nan 0.000 0.216 302 P C 1.545 178.619 177.300 -0.376 0.000 1.153 302 P CA 1.297 64.042 63.100 -0.593 0.000 0.858 302 P CB 0.325 31.908 31.700 -0.196 0.000 0.789 303 A N -1.344 121.256 122.820 -0.368 0.000 1.933 303 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 303 A C 2.095 179.611 177.584 -0.114 0.000 1.175 303 A CA 1.319 53.254 52.037 -0.170 0.000 0.628 303 A CB -1.805 17.166 19.000 -0.047 0.000 0.814 303 A HN 0.143 nan 8.150 nan 0.000 0.444 304 F N 0.432 120.121 119.950 -0.435 0.000 2.293 304 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 304 F C 2.312 177.994 175.800 -0.197 0.000 1.086 304 F CA 1.832 59.679 58.000 -0.254 0.000 1.375 304 F CB -0.272 38.517 39.000 -0.351 0.000 1.045 304 F HN 0.323 nan 8.300 nan 0.000 0.516 305 Q N 0.085 119.735 119.800 -0.250 0.000 2.096 305 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 305 Q C 2.045 177.934 176.000 -0.184 0.000 0.982 305 Q CA 2.668 58.352 55.803 -0.199 0.000 0.850 305 Q CB -0.725 27.958 28.738 -0.092 0.000 0.901 305 Q HN 0.370 nan 8.270 nan 0.000 0.422 306 T N 1.072 115.542 114.554 -0.141 0.000 2.684 306 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 306 T C 1.397 176.029 174.700 -0.115 0.000 1.036 306 T CA 1.453 63.504 62.100 -0.082 0.000 1.148 306 T CB -0.232 68.612 68.868 -0.039 0.000 0.863 306 T HN 0.372 nan 8.240 nan 0.000 0.436 307 E N 1.220 121.296 120.200 -0.206 0.000 2.077 307 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 307 E C 2.231 178.629 176.600 -0.336 0.000 0.989 307 E CA 0.978 57.230 56.400 -0.247 0.000 0.800 307 E CB -0.276 29.239 29.700 -0.308 0.000 0.746 307 E HN 0.510 nan 8.360 nan 0.000 0.452 308 K N 1.120 121.173 120.400 -0.578 0.000 2.026 308 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 308 K C 2.361 178.901 176.600 -0.101 0.000 1.048 308 K CA 0.946 56.944 56.287 -0.483 0.000 0.929 308 K CB -0.126 32.095 32.500 -0.466 0.000 0.713 308 K HN 0.042 nan 8.250 nan 0.000 0.439 309 L N 0.475 121.696 121.223 -0.003 0.000 2.056 309 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 309 L C 2.680 179.662 176.870 0.186 0.000 1.078 309 L CA 1.168 56.104 54.840 0.159 0.000 0.749 309 L CB -0.502 41.612 42.059 0.092 0.000 0.901 309 L HN 0.306 nan 8.230 nan 0.000 0.433 310 A N -0.313 122.564 122.820 0.095 0.000 1.930 310 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 310 A C 2.175 179.828 177.584 0.116 0.000 1.175 310 A CA 1.378 53.472 52.037 0.095 0.000 0.627 310 A CB -0.767 18.263 19.000 0.051 0.000 0.815 310 A HN 0.401 nan 8.150 nan 0.000 0.443 311 F N -0.605 119.308 119.950 -0.063 0.000 2.102 311 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 311 F C 1.885 177.725 175.800 0.067 0.000 1.105 311 F CA 1.706 59.668 58.000 -0.063 0.000 1.239 311 F CB -0.214 38.664 39.000 -0.202 0.000 0.991 311 F HN 0.208 nan 8.300 nan 0.000 0.474 312 F N 1.046 121.148 119.950 0.254 0.000 2.186 312 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 312 F C 2.446 178.356 175.800 0.183 0.000 1.090 312 F CA 1.435 59.525 58.000 0.149 0.000 1.307 312 F CB -1.171 37.865 39.000 0.060 0.000 1.019 312 F HN -0.058 nan 8.300 nan 0.000 0.489 313 K N 0.362 120.998 120.400 0.392 0.000 2.063 313 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 313 K C 2.249 178.908 176.600 0.098 0.000 1.048 313 K CA 1.738 58.185 56.287 0.266 0.000 0.928 313 K CB -0.240 32.382 32.500 0.203 0.000 0.713 313 K HN 0.352 nan 8.250 nan 0.000 0.442 314 Q N -0.547 119.232 119.800 -0.036 0.000 2.016 314 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 314 Q C 1.799 177.635 176.000 -0.272 0.000 0.978 314 Q CA 1.487 57.158 55.803 -0.220 0.000 0.833 314 Q CB -0.067 28.422 28.738 -0.414 0.000 0.895 314 Q HN 0.534 nan 8.270 nan 0.000 0.427 315 H N -0.276 118.721 119.070 -0.123 0.000 2.470 315 H HA 0.063 4.619 4.556 -0.000 0.000 0.289 315 H C 1.810 177.141 175.328 0.004 0.000 1.033 315 H CA 0.969 56.943 56.048 -0.122 0.000 1.331 315 H CB 0.417 30.004 29.762 -0.292 0.000 1.414 315 H HN 0.303 nan 8.280 nan 0.000 0.545 316 L N -0.243 121.098 121.223 0.196 0.000 2.638 316 L HA 0.156 4.496 4.340 -0.000 0.000 0.232 316 L C 0.578 177.540 176.870 0.153 0.000 1.099 316 L CA 0.279 55.237 54.840 0.198 0.000 0.883 316 L CB 0.409 42.644 42.059 0.292 0.000 1.136 316 L HN -0.022 nan 8.230 nan 0.000 0.492 317 K N 0.000 120.471 120.400 0.118 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 317 K CA 0.000 56.322 56.287 0.058 0.000 0.838 317 K CB 0.000 32.527 32.500 0.045 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543