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 3e6b_1_A DATA FIRST_RESID 17 DATA SEQUENCE DNFFPIEKLR NYTQMGLIRD FAKGSAVIMP GEEITSMIFL VEGKIKLDII DATA SEQUENCE FEDGSEKLLY YAGGNSLIGK LYPTGNNIYA TAMEPTRTCW FSEKSLRTVF DATA SEQUENCE RTDEDMIFEI FKNYLTKVAY YARQVAEMXX XNPTIRILRL FYELCSSQGK DATA SEQUENCE RVGDTYEITM PLSQKSIGEI TGVHHVTVSR VLASLKRENI LDKKKNKIIV DATA SEQUENCE YNLGELKHLS E 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 175.977 176.300 -0.538 0.000 2.045 17 D CA 0.000 53.887 54.000 -0.189 0.000 0.868 17 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 18 N N 0.272 118.757 118.700 -0.358 0.000 2.030 18 N HA -0.013 4.795 4.740 0.114 0.000 0.292 18 N C -0.803 174.403 175.510 -0.506 0.000 1.315 18 N CA 0.984 53.830 53.050 -0.340 0.000 0.810 18 N CB -0.357 38.014 38.487 -0.192 0.000 1.048 18 N HN 0.137 nan 8.380 nan 0.000 0.492 19 F N 2.417 122.227 119.950 -0.233 0.000 2.436 19 F HA 0.283 4.870 4.527 0.100 0.000 0.340 19 F C 0.532 176.302 175.800 -0.050 0.000 1.113 19 F CA -1.461 56.431 58.000 -0.181 0.000 1.022 19 F CB 0.553 39.388 39.000 -0.276 0.000 1.128 19 F HN 0.380 nan 8.300 nan 0.000 0.466 20 F N 5.905 125.947 119.950 0.153 0.000 2.080 20 F HA -0.170 4.424 4.527 0.111 0.000 0.129 20 F C -2.001 173.838 175.800 0.066 0.000 1.093 20 F CA -1.383 56.666 58.000 0.082 0.000 0.668 20 F CB -1.256 37.795 39.000 0.086 0.000 0.540 20 F HN 0.215 nan 8.300 nan 0.000 0.736 21 P HA -0.143 nan 4.420 nan 0.000 0.262 21 P C 0.252 177.330 177.300 -0.369 0.000 1.151 21 P CA 0.809 63.785 63.100 -0.206 0.000 0.757 21 P CB 0.298 31.885 31.700 -0.187 0.000 0.754 22 I N 3.859 124.388 120.570 -0.068 0.000 2.243 22 I HA 0.046 4.285 4.170 0.114 0.000 0.289 22 I C 1.242 177.388 176.117 0.048 0.000 1.140 22 I CA 0.066 61.327 61.300 -0.065 0.000 1.289 22 I CB -0.147 37.874 38.000 0.034 0.000 1.498 22 I HN 0.403 nan 8.210 nan 0.000 0.561 23 E N 2.367 122.547 120.200 -0.033 0.000 2.204 23 E HA -0.208 4.211 4.350 0.114 0.000 0.195 23 E C 1.405 178.026 176.600 0.035 0.000 0.990 23 E CA 1.107 57.544 56.400 0.061 0.000 0.821 23 E CB 0.114 29.812 29.700 -0.003 0.000 0.750 23 E HN 0.367 nan 8.360 nan 0.000 0.477 24 K N 0.525 120.922 120.400 -0.005 0.000 2.288 24 K HA 0.011 4.399 4.320 0.114 0.000 0.201 24 K C 1.713 178.317 176.600 0.006 0.000 1.048 24 K CA 0.422 56.723 56.287 0.023 0.000 0.956 24 K CB -0.107 32.441 32.500 0.080 0.000 0.746 24 K HN 0.109 nan 8.250 nan 0.000 0.461 25 L N 0.632 121.750 121.223 -0.175 0.000 2.261 25 L HA -0.186 4.223 4.340 0.114 0.000 0.216 25 L C 2.106 178.731 176.870 -0.408 0.000 1.114 25 L CA 1.057 55.648 54.840 -0.415 0.000 0.777 25 L CB -0.202 41.270 42.059 -0.979 0.000 0.910 25 L HN 0.262 nan 8.230 nan 0.000 0.440 26 R N 0.194 120.547 120.500 -0.245 0.000 2.119 26 R HA -0.205 4.204 4.340 0.114 0.000 0.246 26 R C 1.645 177.919 176.300 -0.043 0.000 1.146 26 R CA 1.654 57.773 56.100 0.032 0.000 0.962 26 R CB -0.539 29.828 30.300 0.112 0.000 0.863 26 R HN 0.582 nan 8.270 nan 0.000 0.442 27 N N -0.245 118.348 118.700 -0.179 0.000 2.550 27 N HA -0.122 4.686 4.740 0.114 0.000 0.186 27 N C 0.479 175.595 175.510 -0.657 0.000 1.110 27 N CA 1.034 53.818 53.050 -0.443 0.000 0.912 27 N CB 0.080 38.159 38.487 -0.680 0.000 0.968 27 N HN 0.412 nan 8.380 nan 0.000 0.448 28 Y N -0.334 119.971 120.300 0.010 0.000 2.641 28 Y HA 0.115 4.733 4.550 0.114 0.000 0.248 28 Y C 2.017 178.043 175.900 0.210 0.000 1.170 28 Y CA -0.272 57.869 58.100 0.068 0.000 1.201 28 Y CB 0.161 38.609 38.460 -0.019 0.000 1.232 28 Y HN 0.034 nan 8.280 nan 0.000 0.537 29 T N -2.750 111.948 114.554 0.240 0.000 2.929 29 T HA -0.208 4.210 4.350 0.114 0.000 0.271 29 T C 1.498 176.236 174.700 0.063 0.000 1.085 29 T CA 1.246 63.449 62.100 0.171 0.000 1.125 29 T CB -0.045 68.914 68.868 0.153 0.000 0.874 29 T HN 0.407 nan 8.240 nan 0.000 0.494 30 Q N 0.149 119.994 119.800 0.075 0.000 2.364 30 Q HA 0.101 4.510 4.340 0.114 0.000 0.209 30 Q C 1.890 177.925 176.000 0.058 0.000 0.977 30 Q CA 1.058 56.888 55.803 0.045 0.000 0.885 30 Q CB -0.328 28.430 28.738 0.032 0.000 0.941 30 Q HN 0.645 nan 8.270 nan 0.000 0.464 31 M N -0.963 118.714 119.600 0.128 0.000 2.441 31 M HA 0.137 4.685 4.480 0.114 0.000 0.244 31 M C 0.874 177.225 176.300 0.085 0.000 1.122 31 M CA 0.003 55.386 55.300 0.138 0.000 1.041 31 M CB 0.800 33.525 32.600 0.209 0.000 1.438 31 M HN 0.029 nan 8.290 nan 0.000 0.484 32 G N 0.416 109.154 108.800 -0.104 0.000 3.016 32 G HA2 0.608 4.636 3.960 0.114 0.000 0.270 32 G HA3 0.608 4.636 3.960 0.114 0.000 0.270 32 G C -1.696 173.088 174.900 -0.193 0.000 1.352 32 G CA -0.648 44.262 45.100 -0.317 0.000 1.060 32 G HN 0.068 nan 8.290 nan 0.000 0.538 33 L N 0.970 122.104 121.223 -0.148 0.000 2.257 33 L HA 0.461 4.869 4.340 0.114 0.000 0.290 33 L C -0.127 176.707 176.870 -0.059 0.000 1.044 33 L CA -0.769 54.017 54.840 -0.090 0.000 0.810 33 L CB 0.725 42.731 42.059 -0.088 0.000 1.193 33 L HN 0.226 nan 8.230 nan 0.000 0.425 34 I N 5.706 126.241 120.570 -0.059 0.000 2.618 34 I HA 0.147 4.385 4.170 0.114 0.000 0.284 34 I C 0.316 176.385 176.117 -0.080 0.000 1.146 34 I CA 0.413 61.701 61.300 -0.020 0.000 1.425 34 I CB 0.083 38.069 38.000 -0.023 0.000 1.383 34 I HN 0.649 nan 8.210 nan 0.000 0.562 35 R N 4.463 124.945 120.500 -0.030 0.000 2.500 35 R HA 0.342 4.750 4.340 0.114 0.000 0.299 35 R C -1.285 174.912 176.300 -0.171 0.000 1.038 35 R CA -0.843 55.123 56.100 -0.224 0.000 0.903 35 R CB 1.988 32.073 30.300 -0.359 0.000 1.177 35 R HN 0.478 nan 8.270 nan 0.000 0.455 36 D N 2.545 122.765 120.400 -0.300 0.000 2.225 36 D HA 0.362 5.070 4.640 0.114 0.000 0.249 36 D C -0.533 175.507 176.300 -0.433 0.000 1.052 36 D CA 0.198 54.091 54.000 -0.178 0.000 0.909 36 D CB 1.148 41.892 40.800 -0.094 0.000 1.186 36 D HN 0.207 nan 8.370 nan 0.000 0.431 37 F N 0.422 120.385 119.950 0.021 0.000 2.539 37 F HA 0.500 5.098 4.527 0.119 0.000 0.318 37 F C 0.476 176.284 175.800 0.013 0.000 1.135 37 F CA -1.112 56.900 58.000 0.021 0.000 0.915 37 F CB 1.586 40.612 39.000 0.043 0.000 1.176 37 F HN 0.250 nan 8.300 nan 0.000 0.440 38 A N 2.900 125.814 122.820 0.157 0.000 2.351 38 A HA 0.363 4.751 4.320 0.114 0.000 0.257 38 A C 0.137 177.784 177.584 0.105 0.000 1.087 38 A CA -0.710 51.385 52.037 0.097 0.000 0.798 38 A CB 0.321 19.354 19.000 0.056 0.000 1.033 38 A HN 0.831 nan 8.150 nan 0.000 0.488 39 K N 0.637 121.079 120.400 0.069 0.000 2.472 39 K HA 0.090 4.479 4.320 0.114 0.000 0.269 39 K C 1.247 177.879 176.600 0.054 0.000 1.056 39 K CA 1.599 57.917 56.287 0.052 0.000 1.158 39 K CB -0.524 31.997 32.500 0.034 0.000 0.821 39 K HN 1.814 nan 8.250 nan 0.000 0.486 40 G N 2.427 111.255 108.800 0.046 0.000 2.199 40 G HA2 -0.298 3.731 3.960 0.114 0.000 0.254 40 G HA3 -0.298 3.731 3.960 0.114 0.000 0.254 40 G C -0.151 174.788 174.900 0.065 0.000 0.982 40 G CA 0.331 45.460 45.100 0.047 0.000 0.632 40 G HN 0.768 nan 8.290 nan 0.000 0.529 41 S N 0.243 115.998 115.700 0.093 0.000 2.565 41 S HA 0.682 5.220 4.470 0.114 0.000 0.276 41 S C 0.504 175.158 174.600 0.090 0.000 1.326 41 S CA 0.125 58.407 58.200 0.138 0.000 1.045 41 S CB 2.054 65.391 63.200 0.229 0.000 0.918 41 S HN 1.725 nan 8.310 nan 0.000 0.505 42 A N 2.517 125.407 122.820 0.117 0.000 2.410 42 A HA 0.401 4.790 4.320 0.114 0.000 0.292 42 A C 1.227 178.811 177.584 0.001 0.000 1.232 42 A CA -0.561 51.503 52.037 0.046 0.000 0.893 42 A CB -0.417 18.733 19.000 0.250 0.000 1.131 42 A HN 1.418 nan 8.150 nan 0.000 0.530 43 V N 2.928 122.682 119.914 -0.266 0.000 2.427 43 V HA 0.075 4.263 4.120 0.114 0.000 0.248 43 V C 0.656 176.757 176.094 0.012 0.000 1.051 43 V CA 1.372 63.404 62.300 -0.447 0.000 1.048 43 V CB -0.654 30.658 31.823 -0.851 0.000 0.666 43 V HN 0.591 nan 8.190 nan 0.000 0.456 44 I N 1.140 121.704 120.570 -0.010 0.000 2.465 44 I HA 0.474 4.713 4.170 0.114 0.000 0.291 44 I C -0.191 176.038 176.117 0.186 0.000 1.014 44 I CA -0.406 60.958 61.300 0.107 0.000 1.093 44 I CB 1.948 39.968 38.000 0.033 0.000 1.267 44 I HN 0.099 nan 8.210 nan 0.000 0.431 45 M N 6.195 125.922 119.600 0.211 0.000 2.367 45 M HA 0.414 4.962 4.480 0.114 0.000 0.339 45 M C -2.477 173.917 176.300 0.155 0.000 1.177 45 M CA -1.865 53.575 55.300 0.233 0.000 1.068 45 M CB 1.202 33.891 32.600 0.149 0.000 1.602 45 M HN 0.065 nan 8.290 nan 0.000 0.457 46 P HA 0.044 nan 4.420 nan 0.000 0.261 46 P C 0.818 178.122 177.300 0.007 0.000 1.183 46 P CA 1.003 64.100 63.100 -0.005 0.000 0.761 46 P CB 0.188 31.809 31.700 -0.130 0.000 0.785 47 G N 1.973 110.780 108.800 0.013 0.000 2.184 47 G HA2 -0.304 3.724 3.960 0.114 0.000 0.264 47 G HA3 -0.304 3.724 3.960 0.114 0.000 0.264 47 G C 0.213 175.134 174.900 0.034 0.000 0.975 47 G CA -0.127 44.981 45.100 0.014 0.000 0.642 47 G HN 0.606 nan 8.290 nan 0.000 0.536 48 E N 0.957 121.191 120.200 0.056 0.000 2.299 48 E HA 0.267 4.685 4.350 0.114 0.000 0.272 48 E C 0.108 176.754 176.600 0.077 0.000 1.043 48 E CA -0.269 56.177 56.400 0.077 0.000 0.895 48 E CB 0.271 30.038 29.700 0.111 0.000 1.011 48 E HN 0.416 nan 8.360 nan 0.000 0.432 49 E N 5.975 126.220 120.200 0.075 0.000 2.052 49 E HA 0.097 4.516 4.350 0.114 0.000 0.283 49 E C -0.470 176.191 176.600 0.102 0.000 1.071 49 E CA -0.603 55.842 56.400 0.075 0.000 0.851 49 E CB 0.384 30.122 29.700 0.064 0.000 1.066 49 E HN 0.420 nan 8.360 nan 0.000 0.396 50 I N 4.189 124.817 120.570 0.098 0.000 2.365 50 I HA 0.093 4.332 4.170 0.114 0.000 0.291 50 I C 0.833 176.991 176.117 0.067 0.000 1.004 50 I CA -0.110 61.258 61.300 0.114 0.000 1.311 50 I CB 1.121 39.161 38.000 0.066 0.000 1.401 50 I HN 0.478 nan 8.210 nan 0.000 0.491 51 T N 0.433 115.033 114.554 0.077 0.000 3.697 51 T HA 0.482 4.900 4.350 0.114 0.000 0.260 51 T C -0.010 174.687 174.700 -0.005 0.000 0.998 51 T CA -0.512 61.590 62.100 0.004 0.000 1.128 51 T CB -0.092 68.801 68.868 0.041 0.000 1.082 51 T HN 0.414 nan 8.240 nan 0.000 0.541 52 S N 1.243 116.939 115.700 -0.008 0.000 2.533 52 S HA 0.557 5.095 4.470 0.114 0.000 0.271 52 S C -0.591 173.963 174.600 -0.078 0.000 1.143 52 S CA -0.965 57.247 58.200 0.019 0.000 0.891 52 S CB 1.576 64.885 63.200 0.181 0.000 1.105 52 S HN 0.476 nan 8.310 nan 0.000 0.468 53 M N 2.681 122.273 119.600 -0.014 0.000 2.235 53 M HA 0.431 4.979 4.480 0.114 0.000 0.351 53 M C -0.806 175.454 176.300 -0.067 0.000 1.178 53 M CA 0.134 55.419 55.300 -0.026 0.000 1.143 53 M CB 0.258 32.878 32.600 0.034 0.000 1.530 53 M HN 0.490 nan 8.290 nan 0.000 0.461 54 I N 2.995 123.444 120.570 -0.202 0.000 2.354 54 I HA 0.283 4.522 4.170 0.114 0.000 0.286 54 I C -0.794 175.329 176.117 0.010 0.000 1.007 54 I CA -0.498 60.603 61.300 -0.332 0.000 1.167 54 I CB 0.761 38.316 38.000 -0.741 0.000 1.320 54 I HN 0.469 nan 8.210 nan 0.000 0.458 55 F N 7.478 127.445 119.950 0.030 0.000 2.410 55 F HA 0.456 5.051 4.527 0.114 0.000 0.348 55 F C -0.533 175.309 175.800 0.071 0.000 1.106 55 F CA -0.725 57.340 58.000 0.109 0.000 1.163 55 F CB 0.926 40.108 39.000 0.303 0.000 1.129 55 F HN 0.249 nan 8.300 nan 0.000 0.516 56 L N 7.399 128.232 121.223 -0.651 0.000 2.268 56 L HA 0.223 4.632 4.340 0.114 0.000 0.289 56 L C 0.731 177.166 176.870 -0.725 0.000 1.064 56 L CA 0.074 54.626 54.840 -0.480 0.000 0.824 56 L CB 1.056 42.947 42.059 -0.280 0.000 1.202 56 L HN 0.652 nan 8.230 nan 0.000 0.433 57 V N 2.332 122.004 119.914 -0.403 0.000 2.323 57 V HA -0.062 4.126 4.120 0.114 0.000 0.244 57 V C 0.747 176.762 176.094 -0.131 0.000 1.041 57 V CA 1.350 63.519 62.300 -0.218 0.000 1.025 57 V CB -0.522 31.320 31.823 0.032 0.000 0.656 57 V HN 0.907 nan 8.190 nan 0.000 0.451 58 E N -1.761 118.390 120.200 -0.082 0.000 2.388 58 E HA 0.546 4.964 4.350 0.114 0.000 0.280 58 E C -0.365 176.218 176.600 -0.029 0.000 1.019 58 E CA -0.122 56.244 56.400 -0.056 0.000 0.806 58 E CB 1.941 31.625 29.700 -0.026 0.000 1.246 58 E HN 0.362 nan 8.360 nan 0.000 0.443 59 G N 1.000 109.783 108.800 -0.028 0.000 2.298 59 G HA2 0.150 4.179 3.960 0.114 0.000 0.309 59 G HA3 0.150 4.179 3.960 0.114 0.000 0.309 59 G C -1.643 173.244 174.900 -0.021 0.000 1.279 59 G CA -0.733 44.361 45.100 -0.011 0.000 1.042 59 G HN 0.475 nan 8.290 nan 0.000 0.480 60 K N -0.318 120.076 120.400 -0.009 0.000 2.543 60 K HA 0.639 5.028 4.320 0.114 0.000 0.255 60 K C -1.258 175.349 176.600 0.012 0.000 0.934 60 K CA -0.547 55.741 56.287 0.002 0.000 0.810 60 K CB 2.150 34.644 32.500 -0.010 0.000 1.315 60 K HN 0.570 nan 8.250 nan 0.000 0.433 61 I N 1.974 122.568 120.570 0.040 0.000 2.582 61 I HA 0.318 4.556 4.170 0.114 0.000 0.292 61 I C -0.419 175.739 176.117 0.068 0.000 1.066 61 I CA -0.852 60.448 61.300 0.001 0.000 1.053 61 I CB 2.500 40.461 38.000 -0.065 0.000 1.241 61 I HN 0.290 nan 8.210 nan 0.000 0.421 62 K N 7.164 127.568 120.400 0.007 0.000 2.235 62 K HA 0.600 4.988 4.320 0.114 0.000 0.266 62 K C -1.780 174.683 176.600 -0.229 0.000 0.980 62 K CA -0.537 55.726 56.287 -0.041 0.000 0.849 62 K CB 1.747 34.287 32.500 0.067 0.000 1.098 62 K HN 0.593 nan 8.250 nan 0.000 0.445 63 L N 4.446 125.462 121.223 -0.345 0.000 2.325 63 L HA 0.434 4.842 4.340 0.114 0.000 0.281 63 L C -1.402 175.261 176.870 -0.344 0.000 1.004 63 L CA -0.483 54.110 54.840 -0.412 0.000 0.823 63 L CB 1.344 43.002 42.059 -0.668 0.000 1.236 63 L HN 0.739 nan 8.230 nan 0.000 0.415 64 D N 4.778 125.051 120.400 -0.211 0.000 2.350 64 D HA 0.537 5.245 4.640 0.114 0.000 0.238 64 D C -0.376 175.887 176.300 -0.062 0.000 0.989 64 D CA -0.161 53.781 54.000 -0.096 0.000 0.921 64 D CB 2.602 43.411 40.800 0.016 0.000 1.297 64 D HN 0.312 nan 8.370 nan 0.000 0.490 65 I N 0.947 121.498 120.570 -0.031 0.000 2.498 65 I HA 0.385 4.623 4.170 0.114 0.000 0.301 65 I C -0.053 176.059 176.117 -0.008 0.000 0.984 65 I CA -0.738 60.508 61.300 -0.089 0.000 1.204 65 I CB 1.370 39.237 38.000 -0.220 0.000 1.362 65 I HN 0.084 nan 8.210 nan 0.000 0.471 66 I N 5.325 125.848 120.570 -0.079 0.000 2.411 66 I HA 0.303 4.541 4.170 0.114 0.000 0.284 66 I C -0.462 175.622 176.117 -0.054 0.000 1.012 66 I CA -0.390 60.922 61.300 0.019 0.000 1.119 66 I CB 1.158 39.161 38.000 0.005 0.000 1.261 66 I HN 0.347 nan 8.210 nan 0.000 0.448 67 F N 3.891 123.838 119.950 -0.006 0.000 2.378 67 F HA 0.154 4.734 4.527 0.088 0.000 0.319 67 F C 1.829 177.618 175.800 -0.017 0.000 1.155 67 F CA -0.214 57.779 58.000 -0.011 0.000 1.157 67 F CB 0.642 39.636 39.000 -0.011 0.000 1.252 67 F HN 0.451 nan 8.300 nan 0.000 0.550 68 E N 0.879 121.164 120.200 0.141 0.000 2.533 68 E HA -0.163 4.256 4.350 0.114 0.000 0.203 68 E C 0.549 177.185 176.600 0.060 0.000 1.101 68 E CA 0.748 57.187 56.400 0.064 0.000 0.894 68 E CB -0.358 29.365 29.700 0.038 0.000 0.843 68 E HN 0.545 nan 8.360 nan 0.000 0.552 69 D N -1.924 118.528 120.400 0.087 0.000 2.469 69 D HA 0.085 4.794 4.640 0.114 0.000 0.215 69 D C 1.234 177.560 176.300 0.044 0.000 1.154 69 D CA 0.466 54.495 54.000 0.049 0.000 0.832 69 D CB 0.301 41.121 40.800 0.033 0.000 1.008 69 D HN 0.073 nan 8.370 nan 0.000 0.506 70 G N 0.610 109.446 108.800 0.059 0.000 2.179 70 G HA2 -0.291 3.737 3.960 0.114 0.000 0.260 70 G HA3 -0.291 3.737 3.960 0.114 0.000 0.260 70 G C 0.364 175.298 174.900 0.057 0.000 0.977 70 G CA 0.371 45.495 45.100 0.041 0.000 0.641 70 G HN 0.698 nan 8.290 nan 0.000 0.533 71 S N -0.252 115.500 115.700 0.086 0.000 2.564 71 S HA 0.524 5.063 4.470 0.114 0.000 0.278 71 S C -0.028 174.666 174.600 0.157 0.000 1.333 71 S CA -0.011 58.240 58.200 0.085 0.000 1.048 71 S CB 2.370 65.585 63.200 0.025 0.000 0.900 71 S HN 0.502 nan 8.310 nan 0.000 0.505 72 E N 1.484 121.756 120.200 0.119 0.000 2.145 72 E HA 0.275 4.693 4.350 0.114 0.000 0.262 72 E C -1.137 175.540 176.600 0.129 0.000 0.883 72 E CA -0.554 55.929 56.400 0.138 0.000 0.748 72 E CB 0.585 30.351 29.700 0.111 0.000 1.140 72 E HN 0.582 nan 8.360 nan 0.000 0.417 73 K N 3.510 124.016 120.400 0.176 0.000 2.221 73 K HA 0.324 4.712 4.320 0.114 0.000 0.258 73 K C -0.475 176.176 176.600 0.085 0.000 0.944 73 K CA -1.041 55.330 56.287 0.141 0.000 0.823 73 K CB 1.955 34.576 32.500 0.202 0.000 1.113 73 K HN 0.350 nan 8.250 nan 0.000 0.431 74 L N 3.412 124.654 121.223 0.032 0.000 2.416 74 L HA 0.074 4.482 4.340 0.114 0.000 0.272 74 L C 0.300 177.166 176.870 -0.008 0.000 1.161 74 L CA 0.412 55.218 54.840 -0.056 0.000 0.845 74 L CB 0.356 42.343 42.059 -0.120 0.000 1.119 74 L HN 0.786 nan 8.230 nan 0.000 0.464 75 L N 4.279 125.457 121.223 -0.074 0.000 2.379 75 L HA 0.274 4.682 4.340 0.114 0.000 0.190 75 L C -0.507 176.481 176.870 0.196 0.000 1.111 75 L CA -0.079 54.783 54.840 0.036 0.000 0.820 75 L CB 0.347 42.333 42.059 -0.122 0.000 1.046 75 L HN 0.831 nan 8.230 nan 0.000 0.485 76 Y N -4.284 116.001 120.300 -0.025 0.000 2.689 76 Y HA 0.460 5.073 4.550 0.105 0.000 0.333 76 Y C -1.620 174.129 175.900 -0.252 0.000 1.208 76 Y CA -1.638 56.426 58.100 -0.059 0.000 1.055 76 Y CB 0.651 39.214 38.460 0.172 0.000 1.304 76 Y HN -0.140 nan 8.280 nan 0.000 0.455 77 Y N 1.614 122.104 120.300 0.316 0.000 2.320 77 Y HA 0.741 5.367 4.550 0.128 0.000 0.334 77 Y C 0.148 176.197 175.900 0.249 0.000 1.055 77 Y CA -0.639 57.575 58.100 0.189 0.000 1.143 77 Y CB 1.832 40.331 38.460 0.065 0.000 1.193 77 Y HN 0.851 nan 8.280 nan 0.000 0.477 78 A N 2.302 125.342 122.820 0.366 0.000 2.318 78 A HA 0.852 5.240 4.320 0.114 0.000 0.324 78 A C 0.156 177.792 177.584 0.087 0.000 1.170 78 A CA 0.019 52.189 52.037 0.221 0.000 0.810 78 A CB 0.674 19.846 19.000 0.287 0.000 1.198 78 A HN 0.863 nan 8.150 nan 0.000 0.484 79 G N 0.346 109.151 108.800 0.009 0.000 3.209 79 G HA2 0.600 4.628 3.960 0.114 0.000 0.236 79 G HA3 0.600 4.628 3.960 0.114 0.000 0.236 79 G C 0.360 175.205 174.900 -0.091 0.000 1.329 79 G CA -0.231 44.847 45.100 -0.037 0.000 1.015 79 G HN 1.288 nan 8.290 nan 0.000 0.571 80 G N -0.570 108.170 108.800 -0.100 0.000 2.321 80 G HA2 0.293 4.322 3.960 0.114 0.000 0.237 80 G HA3 0.293 4.322 3.960 0.114 0.000 0.237 80 G C 0.604 175.402 174.900 -0.170 0.000 1.282 80 G CA 0.821 45.835 45.100 -0.143 0.000 0.886 80 G HN 0.854 nan 8.290 nan 0.000 0.528 81 N N -0.331 118.184 118.700 -0.309 0.000 2.936 81 N HA -0.192 4.617 4.740 0.114 0.000 0.236 81 N C 0.739 176.188 175.510 -0.103 0.000 0.930 81 N CA 1.321 54.245 53.050 -0.209 0.000 0.966 81 N CB -1.216 37.283 38.487 0.020 0.000 1.090 81 N HN 0.517 nan 8.380 nan 0.000 0.592 82 S N 0.371 115.971 115.700 -0.167 0.000 2.584 82 S HA 0.379 4.918 4.470 0.114 0.000 0.270 82 S C 0.234 174.844 174.600 0.016 0.000 1.346 82 S CA -0.205 57.962 58.200 -0.054 0.000 1.018 82 S CB 1.216 64.391 63.200 -0.041 0.000 0.899 82 S HN 0.285 nan 8.310 nan 0.000 0.542 83 L N 3.116 124.382 121.223 0.072 0.000 2.356 83 L HA 0.576 4.985 4.340 0.114 0.000 0.277 83 L C -1.164 175.728 176.870 0.036 0.000 0.996 83 L CA -0.163 54.731 54.840 0.090 0.000 0.822 83 L CB 1.143 43.244 42.059 0.070 0.000 1.256 83 L HN 0.578 nan 8.230 nan 0.000 0.413 84 I N 4.890 125.478 120.570 0.029 0.000 2.291 84 I HA 0.297 4.535 4.170 0.114 0.000 0.290 84 I C 1.221 177.315 176.117 -0.039 0.000 1.050 84 I CA -0.090 61.232 61.300 0.037 0.000 1.245 84 I CB 1.340 39.315 38.000 -0.042 0.000 1.405 84 I HN 0.846 nan 8.210 nan 0.000 0.478 85 G N 5.615 114.392 108.800 -0.037 0.000 3.379 85 G HA2 0.047 4.075 3.960 0.114 0.000 0.253 85 G HA3 0.047 4.075 3.960 0.114 0.000 0.253 85 G C 0.700 175.674 174.900 0.124 0.000 1.262 85 G CA -0.339 44.715 45.100 -0.076 0.000 0.959 85 G HN 0.544 nan 8.290 nan 0.000 0.524 86 K N 0.756 121.177 120.400 0.035 0.000 3.216 86 K HA 0.164 4.553 4.320 0.114 0.000 0.277 86 K C 1.190 177.774 176.600 -0.027 0.000 1.246 86 K CA -0.470 55.834 56.287 0.029 0.000 1.227 86 K CB 0.438 32.926 32.500 -0.019 0.000 1.487 86 K HN 0.182 nan 8.250 nan 0.000 0.341 87 L N 0.291 121.480 121.223 -0.057 0.000 2.291 87 L HA 0.010 4.419 4.340 0.114 0.000 0.214 87 L C -0.264 176.256 176.870 -0.584 0.000 1.120 87 L CA 1.431 56.072 54.840 -0.332 0.000 0.799 87 L CB 0.036 41.841 42.059 -0.424 0.000 0.925 87 L HN 0.188 nan 8.230 nan 0.000 0.446 88 Y N -1.158 119.190 120.300 0.081 0.000 2.605 88 Y HA 0.528 5.145 4.550 0.112 0.000 0.343 88 Y C -2.031 173.894 175.900 0.041 0.000 1.036 88 Y CA -2.808 55.325 58.100 0.056 0.000 1.065 88 Y CB 0.289 38.774 38.460 0.041 0.000 1.288 88 Y HN -0.185 nan 8.280 nan 0.000 0.481 89 P HA -0.009 nan 4.420 nan 0.000 0.265 89 P C 0.410 177.761 177.300 0.085 0.000 1.193 89 P CA 0.369 63.534 63.100 0.108 0.000 0.765 89 P CB 0.954 32.705 31.700 0.086 0.000 0.823 90 T N -1.655 112.927 114.554 0.047 0.000 2.959 90 T HA 0.322 4.740 4.350 0.114 0.000 0.254 90 T C 1.304 176.001 174.700 -0.005 0.000 1.003 90 T CA 0.756 62.870 62.100 0.024 0.000 0.950 90 T CB -0.295 68.582 68.868 0.016 0.000 1.090 90 T HN 0.566 nan 8.240 nan 0.000 0.503 91 G N 1.842 110.635 108.800 -0.011 0.000 2.217 91 G HA2 -0.220 3.809 3.960 0.114 0.000 0.246 91 G HA3 -0.220 3.809 3.960 0.114 0.000 0.246 91 G C -0.100 174.761 174.900 -0.065 0.000 0.990 91 G CA -0.087 44.995 45.100 -0.029 0.000 0.627 91 G HN 0.626 nan 8.290 nan 0.000 0.522 92 N N 1.061 119.713 118.700 -0.081 0.000 2.455 92 N HA 0.366 5.174 4.740 0.114 0.000 0.280 92 N C -0.649 174.794 175.510 -0.112 0.000 1.055 92 N CA -0.436 52.529 53.050 -0.141 0.000 0.961 92 N CB 1.197 39.589 38.487 -0.158 0.000 1.121 92 N HN 0.278 nan 8.380 nan 0.000 0.476 93 N N 3.012 121.631 118.700 -0.136 0.000 2.406 93 N HA 0.188 4.996 4.740 0.114 0.000 0.251 93 N C -0.872 174.596 175.510 -0.070 0.000 1.069 93 N CA -0.144 52.857 53.050 -0.081 0.000 0.947 93 N CB 0.270 38.712 38.487 -0.075 0.000 1.111 93 N HN 0.391 nan 8.380 nan 0.000 0.497 94 I N 3.155 123.709 120.570 -0.027 0.000 2.562 94 I HA 0.292 4.530 4.170 0.114 0.000 0.301 94 I C -0.819 175.351 176.117 0.088 0.000 1.003 94 I CA -0.792 60.499 61.300 -0.015 0.000 1.127 94 I CB 1.231 39.196 38.000 -0.057 0.000 1.304 94 I HN 0.470 nan 8.210 nan 0.000 0.446 95 Y N 4.713 124.962 120.300 -0.085 0.000 2.315 95 Y HA 0.696 5.311 4.550 0.108 0.000 0.324 95 Y C -1.022 174.826 175.900 -0.087 0.000 1.062 95 Y CA -1.129 56.933 58.100 -0.063 0.000 1.159 95 Y CB 1.490 39.925 38.460 -0.041 0.000 1.145 95 Y HN 0.623 nan 8.280 nan 0.000 0.442 96 A N 4.059 126.606 122.820 -0.454 0.000 2.371 96 A HA 0.838 5.227 4.320 0.114 0.000 0.311 96 A C -0.679 176.574 177.584 -0.552 0.000 1.068 96 A CA -0.256 51.501 52.037 -0.467 0.000 0.744 96 A CB 1.035 19.858 19.000 -0.296 0.000 1.239 96 A HN 0.857 nan 8.150 nan 0.000 0.435 97 T N -0.670 113.603 114.554 -0.468 0.000 2.900 97 T HA 0.767 5.185 4.350 0.114 0.000 0.295 97 T C -0.009 174.574 174.700 -0.195 0.000 1.044 97 T CA -0.039 61.861 62.100 -0.334 0.000 0.995 97 T CB 1.541 70.222 68.868 -0.312 0.000 1.072 97 T HN 1.778 nan 8.240 nan 0.000 0.473 98 A N 2.916 125.652 122.820 -0.140 0.000 2.425 98 A HA 0.615 5.004 4.320 0.114 0.000 0.249 98 A C 0.896 178.471 177.584 -0.015 0.000 1.084 98 A CA -0.614 51.387 52.037 -0.060 0.000 0.781 98 A CB -0.069 18.941 19.000 0.017 0.000 1.019 98 A HN 1.016 nan 8.150 nan 0.000 0.490 99 M N 0.434 120.034 119.600 0.001 0.000 2.306 99 M HA 0.180 4.729 4.480 0.114 0.000 0.292 99 M C -0.181 176.124 176.300 0.008 0.000 1.018 99 M CA 0.598 55.903 55.300 0.009 0.000 1.007 99 M CB 0.359 32.968 32.600 0.014 0.000 1.510 99 M HN 0.883 nan 8.290 nan 0.000 0.537 100 E N 0.031 120.241 120.200 0.016 0.000 2.456 100 E HA 0.321 4.739 4.350 0.114 0.000 0.278 100 E C -2.723 173.901 176.600 0.040 0.000 1.034 100 E CA -2.147 54.264 56.400 0.018 0.000 0.846 100 E CB 1.107 30.811 29.700 0.006 0.000 1.460 100 E HN -0.173 nan 8.360 nan 0.000 0.463 101 P HA -0.020 nan 4.420 nan 0.000 0.256 101 P C -0.837 176.501 177.300 0.064 0.000 1.189 101 P CA 0.457 63.589 63.100 0.053 0.000 0.808 101 P CB -0.183 31.536 31.700 0.031 0.000 0.793 102 T N 4.562 119.185 114.554 0.114 0.000 2.792 102 T HA 0.365 4.783 4.350 0.114 0.000 0.280 102 T C 0.147 174.963 174.700 0.194 0.000 0.990 102 T CA -0.625 61.552 62.100 0.127 0.000 0.960 102 T CB 1.356 70.292 68.868 0.114 0.000 0.939 102 T HN 0.286 nan 8.240 nan 0.000 0.439 103 R N 2.565 123.140 120.500 0.126 0.000 2.294 103 R HA 0.580 4.989 4.340 0.114 0.000 0.319 103 R C -0.153 176.239 176.300 0.153 0.000 0.984 103 R CA -0.423 55.755 56.100 0.130 0.000 0.861 103 R CB 0.525 30.865 30.300 0.067 0.000 1.104 103 R HN 0.772 nan 8.270 nan 0.000 0.451 104 T N 0.452 115.164 114.554 0.263 0.000 2.908 104 T HA 0.395 4.814 4.350 0.114 0.000 0.290 104 T C -0.797 174.091 174.700 0.313 0.000 1.034 104 T CA -0.821 61.450 62.100 0.284 0.000 1.010 104 T CB 1.577 70.711 68.868 0.444 0.000 1.068 104 T HN 0.622 nan 8.240 nan 0.000 0.481 105 C N 3.529 122.993 119.300 0.273 0.000 2.298 105 C HA 0.754 5.282 4.460 0.114 0.000 0.323 105 C C -1.113 173.910 174.990 0.055 0.000 1.284 105 C CA -0.822 58.270 59.018 0.122 0.000 1.577 105 C CB -1.062 26.675 27.740 -0.005 0.000 2.249 105 C HN 0.842 nan 8.230 nan 0.000 0.497 106 W N 5.136 126.290 121.300 -0.243 0.000 2.390 106 W HA 0.564 5.294 4.660 0.117 0.000 0.312 106 W C -0.564 175.786 176.519 -0.282 0.000 1.123 106 W CA -0.561 56.699 57.345 -0.141 0.000 1.202 106 W CB 0.542 29.983 29.460 -0.033 0.000 1.251 106 W HN 0.530 nan 8.180 nan 0.000 0.511 107 F N 3.004 123.047 119.950 0.156 0.000 2.532 107 F HA 0.255 4.850 4.527 0.113 0.000 0.365 107 F C 0.808 176.622 175.800 0.022 0.000 1.112 107 F CA -1.062 56.968 58.000 0.050 0.000 1.082 107 F CB 0.622 39.605 39.000 -0.027 0.000 1.319 107 F HN 0.203 nan 8.300 nan 0.000 0.457 108 S N 0.933 116.745 115.700 0.188 0.000 2.606 108 S HA 0.077 4.615 4.470 0.114 0.000 0.257 108 S C 1.424 176.060 174.600 0.060 0.000 1.327 108 S CA -0.335 57.930 58.200 0.108 0.000 0.984 108 S CB 0.908 64.162 63.200 0.089 0.000 0.941 108 S HN 0.770 nan 8.310 nan 0.000 0.576 109 E N 0.747 120.959 120.200 0.021 0.000 2.097 109 E HA -0.256 4.163 4.350 0.114 0.000 0.196 109 E C 2.010 178.622 176.600 0.019 0.000 1.000 109 E CA 1.530 57.945 56.400 0.024 0.000 0.804 109 E CB -0.200 29.537 29.700 0.062 0.000 0.740 109 E HN 0.743 nan 8.360 nan 0.000 0.454 110 K N 0.228 120.646 120.400 0.030 0.000 2.009 110 K HA -0.190 4.198 4.320 0.114 0.000 0.210 110 K C 2.391 178.986 176.600 -0.009 0.000 1.049 110 K CA 1.877 58.175 56.287 0.019 0.000 0.929 110 K CB -0.268 32.250 32.500 0.030 0.000 0.714 110 K HN 0.153 nan 8.250 nan 0.000 0.440 111 S N 0.663 116.373 115.700 0.017 0.000 2.383 111 S HA -0.109 4.429 4.470 0.114 0.000 0.227 111 S C 2.074 176.622 174.600 -0.086 0.000 1.026 111 S CA 0.914 59.134 58.200 0.033 0.000 0.981 111 S CB -0.495 62.785 63.200 0.134 0.000 0.818 111 S HN 0.338 nan 8.310 nan 0.000 0.472 112 L N 0.963 122.071 121.223 -0.192 0.000 2.042 112 L HA -0.107 4.301 4.340 0.114 0.000 0.210 112 L C 3.159 179.496 176.870 -0.889 0.000 1.076 112 L CA 1.616 56.054 54.840 -0.669 0.000 0.749 112 L CB -0.587 41.165 42.059 -0.512 0.000 0.893 112 L HN 0.335 nan 8.230 nan 0.000 0.432 113 R N -0.522 119.765 120.500 -0.354 0.000 2.083 113 R HA -0.149 4.259 4.340 0.114 0.000 0.237 113 R C 2.279 178.467 176.300 -0.187 0.000 1.137 113 R CA 1.962 57.965 56.100 -0.162 0.000 0.951 113 R CB -0.925 29.365 30.300 -0.017 0.000 0.851 113 R HN 0.355 nan 8.270 nan 0.000 0.434 114 T N 1.024 115.479 114.554 -0.165 0.000 2.684 114 T HA -0.124 4.295 4.350 0.114 0.000 0.267 114 T C 2.077 176.667 174.700 -0.182 0.000 1.036 114 T CA 1.528 63.562 62.100 -0.111 0.000 1.148 114 T CB -0.286 68.553 68.868 -0.047 0.000 0.863 114 T HN 0.005 nan 8.240 nan 0.000 0.436 115 V N 1.117 120.813 119.914 -0.365 0.000 2.287 115 V HA -0.165 4.023 4.120 0.114 0.000 0.248 115 V C 2.244 178.091 176.094 -0.412 0.000 1.053 115 V CA 1.734 63.716 62.300 -0.531 0.000 1.027 115 V CB -0.847 30.491 31.823 -0.810 0.000 0.646 115 V HN 0.380 nan 8.190 nan 0.000 0.447 116 F N 0.529 120.338 119.950 -0.234 0.000 2.234 116 F HA -0.049 4.546 4.527 0.113 0.000 0.299 116 F C 2.506 178.230 175.800 -0.128 0.000 1.087 116 F CA 0.958 58.836 58.000 -0.203 0.000 1.340 116 F CB -0.996 37.896 39.000 -0.180 0.000 1.031 116 F HN 0.057 nan 8.300 nan 0.000 0.500 117 R N -0.582 119.956 120.500 0.063 0.000 2.148 117 R HA -0.067 4.342 4.340 0.114 0.000 0.227 117 R C 2.005 178.320 176.300 0.026 0.000 1.103 117 R CA 1.620 57.745 56.100 0.042 0.000 0.983 117 R CB -0.616 29.699 30.300 0.024 0.000 0.874 117 R HN 0.204 nan 8.270 nan 0.000 0.451 118 T N -0.449 114.104 114.554 -0.003 0.000 2.851 118 T HA -0.071 4.348 4.350 0.114 0.000 0.262 118 T C 0.258 174.979 174.700 0.036 0.000 1.043 118 T CA 0.982 63.099 62.100 0.028 0.000 1.140 118 T CB 0.073 68.975 68.868 0.057 0.000 0.872 118 T HN 0.102 nan 8.240 nan 0.000 0.446 119 D N 0.167 120.551 120.400 -0.027 0.000 2.478 119 D HA 0.164 4.872 4.640 0.114 0.000 0.240 119 D C 0.312 176.617 176.300 0.008 0.000 1.364 119 D CA -0.359 53.640 54.000 -0.001 0.000 0.987 119 D CB 1.305 42.097 40.800 -0.013 0.000 1.328 119 D HN 0.087 nan 8.370 nan 0.000 0.584 120 E N 2.120 122.346 120.200 0.045 0.000 2.268 120 E HA -0.156 4.263 4.350 0.114 0.000 0.195 120 E C 0.412 177.053 176.600 0.067 0.000 0.995 120 E CA 0.826 57.253 56.400 0.045 0.000 0.836 120 E CB 0.389 30.139 29.700 0.082 0.000 0.763 120 E HN 0.424 nan 8.360 nan 0.000 0.491 121 D N 0.233 120.692 120.400 0.099 0.000 2.218 121 D HA -0.161 4.547 4.640 0.114 0.000 0.204 121 D C 1.720 178.068 176.300 0.080 0.000 0.976 121 D CA 0.699 54.793 54.000 0.156 0.000 0.853 121 D CB -0.054 40.810 40.800 0.105 0.000 0.939 121 D HN 0.278 nan 8.370 nan 0.000 0.481 122 M N 0.171 119.763 119.600 -0.014 0.000 2.267 122 M HA -0.085 4.463 4.480 0.114 0.000 0.263 122 M C 2.247 178.399 176.300 -0.246 0.000 1.063 122 M CA 0.660 55.926 55.300 -0.057 0.000 1.090 122 M CB -0.724 31.830 32.600 -0.076 0.000 1.392 122 M HN 0.088 nan 8.290 nan 0.000 0.422 123 I N -0.496 119.672 120.570 -0.670 0.000 2.163 123 I HA -0.316 3.923 4.170 0.114 0.000 0.243 123 I C 2.036 177.314 176.117 -1.398 0.000 1.085 123 I CA 1.476 61.912 61.300 -1.440 0.000 1.347 123 I CB -0.475 36.485 38.000 -1.734 0.000 1.044 123 I HN 0.086 nan 8.210 nan 0.000 0.408 124 F N 0.570 120.157 119.950 -0.605 0.000 2.259 124 F HA -0.106 4.489 4.527 0.114 0.000 0.298 124 F C 2.526 178.241 175.800 -0.142 0.000 1.088 124 F CA 0.746 58.543 58.000 -0.339 0.000 1.358 124 F CB -0.575 38.344 39.000 -0.134 0.000 1.040 124 F HN -0.001 nan 8.300 nan 0.000 0.505 125 E N 0.626 120.855 120.200 0.047 0.000 2.077 125 E HA -0.177 4.242 4.350 0.114 0.000 0.193 125 E C 2.442 179.120 176.600 0.129 0.000 0.989 125 E CA 1.230 57.731 56.400 0.169 0.000 0.800 125 E CB -0.463 29.341 29.700 0.174 0.000 0.746 125 E HN 0.448 nan 8.360 nan 0.000 0.452 126 I N 0.252 120.794 120.570 -0.046 0.000 2.286 126 I HA -0.204 4.035 4.170 0.114 0.000 0.245 126 I C 2.112 178.310 176.117 0.134 0.000 1.104 126 I CA 0.557 61.843 61.300 -0.023 0.000 1.397 126 I CB -0.272 37.678 38.000 -0.082 0.000 1.072 126 I HN -0.044 nan 8.210 nan 0.000 0.417 127 F N 1.707 121.672 119.950 0.023 0.000 2.126 127 F HA -0.221 4.374 4.527 0.113 0.000 0.299 127 F C 2.486 178.300 175.800 0.024 0.000 1.096 127 F CA 1.237 59.273 58.000 0.060 0.000 1.255 127 F CB -1.162 37.837 39.000 -0.002 0.000 0.997 127 F HN -0.026 nan 8.300 nan 0.000 0.479 128 K N 0.039 120.502 120.400 0.105 0.000 2.057 128 K HA -0.205 4.183 4.320 0.114 0.000 0.207 128 K C 2.114 178.606 176.600 -0.180 0.000 1.049 128 K CA 1.305 57.462 56.287 -0.215 0.000 0.931 128 K CB -0.356 31.689 32.500 -0.759 0.000 0.714 128 K HN 0.219 nan 8.250 nan 0.000 0.440 129 N N 0.095 118.818 118.700 0.038 0.000 2.058 129 N HA -0.187 4.622 4.740 0.114 0.000 0.191 129 N C 1.794 177.333 175.510 0.048 0.000 1.037 129 N CA 1.492 54.642 53.050 0.167 0.000 0.848 129 N CB -0.094 38.497 38.487 0.173 0.000 1.021 129 N HN 0.142 nan 8.380 nan 0.000 0.422 130 Y N 1.210 121.539 120.300 0.048 0.000 2.165 130 Y HA -0.175 4.441 4.550 0.110 0.000 0.286 130 Y C 2.333 178.220 175.900 -0.023 0.000 1.155 130 Y CA 0.909 59.013 58.100 0.007 0.000 1.164 130 Y CB -0.757 37.737 38.460 0.056 0.000 0.978 130 Y HN 0.127 nan 8.280 nan 0.000 0.513 131 L N -0.510 120.809 121.223 0.160 0.000 2.017 131 L HA -0.198 4.211 4.340 0.114 0.000 0.208 131 L C 2.220 179.121 176.870 0.052 0.000 1.073 131 L CA 2.344 57.225 54.840 0.068 0.000 0.745 131 L CB -1.290 40.786 42.059 0.028 0.000 0.894 131 L HN 0.170 nan 8.230 nan 0.000 0.432 132 T N -0.111 114.470 114.554 0.044 0.000 2.653 132 T HA -0.287 4.132 4.350 0.114 0.000 0.268 132 T C 1.876 176.628 174.700 0.086 0.000 1.035 132 T CA 2.188 64.354 62.100 0.110 0.000 1.154 132 T CB -0.261 68.726 68.868 0.199 0.000 0.862 132 T HN 0.391 nan 8.240 nan 0.000 0.441 133 K N 0.253 120.552 120.400 -0.168 0.000 2.057 133 K HA 0.005 4.393 4.320 0.114 0.000 0.206 133 K C 2.375 179.026 176.600 0.086 0.000 1.050 133 K CA 0.864 56.910 56.287 -0.400 0.000 0.935 133 K CB -0.318 31.877 32.500 -0.507 0.000 0.715 133 K HN 0.160 nan 8.250 nan 0.000 0.439 134 V N 1.452 121.429 119.914 0.105 0.000 2.358 134 V HA -0.248 3.940 4.120 0.114 0.000 0.246 134 V C 2.341 178.513 176.094 0.130 0.000 1.047 134 V CA 2.021 64.400 62.300 0.132 0.000 1.035 134 V CB -0.668 31.195 31.823 0.067 0.000 0.658 134 V HN 0.348 nan 8.190 nan 0.000 0.452 135 A N -0.719 122.168 122.820 0.111 0.000 1.858 135 A HA -0.269 4.119 4.320 0.114 0.000 0.216 135 A C 2.163 179.815 177.584 0.114 0.000 1.190 135 A CA 2.154 54.248 52.037 0.095 0.000 0.617 135 A CB -0.872 18.184 19.000 0.093 0.000 0.827 135 A HN 0.598 nan 8.150 nan 0.000 0.443 136 Y N -0.701 119.627 120.300 0.046 0.000 2.030 136 Y HA -0.334 4.277 4.550 0.103 0.000 0.274 136 Y C 2.330 178.196 175.900 -0.056 0.000 1.153 136 Y CA 2.426 60.522 58.100 -0.006 0.000 1.115 136 Y CB -0.697 37.802 38.460 0.065 0.000 0.969 136 Y HN 0.381 nan 8.280 nan 0.000 0.488 137 Y N -0.326 120.105 120.300 0.218 0.000 2.181 137 Y HA -0.166 4.435 4.550 0.086 0.000 0.288 137 Y C 2.681 178.568 175.900 -0.020 0.000 1.146 137 Y CA 1.209 59.358 58.100 0.082 0.000 1.164 137 Y CB -1.294 37.279 38.460 0.188 0.000 0.982 137 Y HN 0.261 nan 8.280 nan 0.000 0.515 138 A N 0.230 123.132 122.820 0.138 0.000 1.940 138 A HA -0.256 4.132 4.320 0.114 0.000 0.219 138 A C 2.334 179.915 177.584 -0.005 0.000 1.176 138 A CA 2.000 54.070 52.037 0.055 0.000 0.631 138 A CB -0.733 18.294 19.000 0.045 0.000 0.814 138 A HN 0.464 nan 8.150 nan 0.000 0.446 139 R N -0.632 119.841 120.500 -0.045 0.000 2.090 139 R HA -0.107 4.301 4.340 0.114 0.000 0.228 139 R C 2.264 178.501 176.300 -0.105 0.000 1.110 139 R CA 1.481 57.536 56.100 -0.075 0.000 0.973 139 R CB -0.281 29.963 30.300 -0.094 0.000 0.869 139 R HN 0.671 nan 8.270 nan 0.000 0.440 140 Q N -0.146 119.555 119.800 -0.165 0.000 2.119 140 Q HA -0.103 4.305 4.340 0.114 0.000 0.201 140 Q C 2.155 178.124 176.000 -0.053 0.000 0.972 140 Q CA 1.541 57.259 55.803 -0.141 0.000 0.847 140 Q CB 0.139 28.755 28.738 -0.204 0.000 0.903 140 Q HN 0.221 nan 8.270 nan 0.000 0.433 141 V N 1.023 120.923 119.914 -0.025 0.000 2.343 141 V HA -0.291 3.897 4.120 0.114 0.000 0.247 141 V C 2.278 178.347 176.094 -0.042 0.000 1.051 141 V CA 1.928 64.210 62.300 -0.030 0.000 1.036 141 V CB -0.923 30.879 31.823 -0.034 0.000 0.654 141 V HN 0.379 nan 8.190 nan 0.000 0.451 142 A N -0.539 122.258 122.820 -0.038 0.000 1.873 142 A HA -0.220 4.169 4.320 0.114 0.000 0.215 142 A C 2.172 179.737 177.584 -0.031 0.000 1.186 142 A CA 1.708 53.724 52.037 -0.034 0.000 0.616 142 A CB -0.504 18.479 19.000 -0.029 0.000 0.823 142 A HN 0.594 nan 8.150 nan 0.000 0.442 143 E N -0.465 119.713 120.200 -0.037 0.000 2.097 143 E HA -0.169 4.249 4.350 0.114 0.000 0.196 143 E C 0.757 177.343 176.600 -0.022 0.000 1.000 143 E CA 0.988 57.368 56.400 -0.032 0.000 0.804 143 E CB -0.251 29.423 29.700 -0.043 0.000 0.740 143 E HN 0.689 nan 8.360 nan 0.000 0.454 149 P HA -0.116 nan 4.420 nan 0.000 0.223 149 P C 1.386 178.687 177.300 0.001 0.000 1.144 149 P CA 1.362 64.463 63.100 0.001 0.000 0.783 149 P CB 0.046 31.751 31.700 0.008 0.000 0.771 150 T N 0.589 115.147 114.554 0.007 0.000 2.788 150 T HA -0.085 4.333 4.350 0.114 0.000 0.268 150 T C 1.779 176.487 174.700 0.012 0.000 1.044 150 T CA 0.846 62.955 62.100 0.014 0.000 1.139 150 T CB -0.415 68.466 68.868 0.020 0.000 0.867 150 T HN 0.009 nan 8.240 nan 0.000 0.454 151 I N 1.474 122.046 120.570 0.002 0.000 2.423 151 I HA -0.130 4.108 4.170 0.114 0.000 0.254 151 I C 2.331 178.445 176.117 -0.006 0.000 1.151 151 I CA 1.318 62.616 61.300 -0.004 0.000 1.421 151 I CB -1.035 36.955 38.000 -0.017 0.000 1.079 151 I HN 0.298 nan 8.210 nan 0.000 0.431 152 R N 0.492 120.982 120.500 -0.016 0.000 2.120 152 R HA -0.077 4.332 4.340 0.114 0.000 0.234 152 R C 2.326 178.586 176.300 -0.067 0.000 1.123 152 R CA 1.118 57.198 56.100 -0.033 0.000 0.975 152 R CB -0.198 30.081 30.300 -0.034 0.000 0.866 152 R HN 0.337 nan 8.270 nan 0.000 0.446 153 I N 0.733 121.262 120.570 -0.068 0.000 2.286 153 I HA -0.242 3.997 4.170 0.114 0.000 0.245 153 I C 2.092 178.139 176.117 -0.117 0.000 1.104 153 I CA 1.088 62.292 61.300 -0.161 0.000 1.397 153 I CB -0.185 37.773 38.000 -0.069 0.000 1.072 153 I HN 0.096 nan 8.210 nan 0.000 0.417 154 L N 0.245 121.503 121.223 0.058 0.000 2.046 154 L HA -0.202 4.206 4.340 0.114 0.000 0.208 154 L C 2.712 179.666 176.870 0.141 0.000 1.077 154 L CA 1.495 56.428 54.840 0.156 0.000 0.747 154 L CB -0.661 41.462 42.059 0.105 0.000 0.896 154 L HN 0.147 nan 8.230 nan 0.000 0.432 155 R N -0.260 120.280 120.500 0.066 0.000 2.096 155 R HA -0.166 4.243 4.340 0.114 0.000 0.235 155 R C 2.233 178.572 176.300 0.065 0.000 1.127 155 R CA 1.244 57.399 56.100 0.091 0.000 0.968 155 R CB -0.525 29.800 30.300 0.042 0.000 0.861 155 R HN 0.186 nan 8.270 nan 0.000 0.440 156 L N 0.209 121.398 121.223 -0.057 0.000 2.017 156 L HA -0.111 4.298 4.340 0.114 0.000 0.208 156 L C 1.812 178.629 176.870 -0.088 0.000 1.073 156 L CA 1.737 56.492 54.840 -0.141 0.000 0.745 156 L CB -0.436 41.441 42.059 -0.304 0.000 0.894 156 L HN 0.063 nan 8.230 nan 0.000 0.432 157 F N -1.937 118.039 119.950 0.043 0.000 2.171 157 F HA -0.254 4.344 4.527 0.119 0.000 0.300 157 F C 2.386 178.208 175.800 0.036 0.000 1.090 157 F CA 1.365 59.387 58.000 0.036 0.000 1.293 157 F CB -0.554 38.478 39.000 0.054 0.000 1.013 157 F HN 0.200 nan 8.300 nan 0.000 0.486 158 Y N 1.484 121.878 120.300 0.157 0.000 2.181 158 Y HA -0.226 4.391 4.550 0.112 0.000 0.288 158 Y C 2.318 178.231 175.900 0.022 0.000 1.146 158 Y CA 1.589 59.728 58.100 0.066 0.000 1.164 158 Y CB -0.417 38.066 38.460 0.039 0.000 0.982 158 Y HN -0.040 nan 8.280 nan 0.000 0.515 159 E N 0.196 120.288 120.200 -0.180 0.000 2.107 159 E HA -0.145 4.274 4.350 0.114 0.000 0.191 159 E C 2.395 178.876 176.600 -0.199 0.000 0.982 159 E CA 1.118 57.370 56.400 -0.247 0.000 0.809 159 E CB -0.412 29.237 29.700 -0.085 0.000 0.756 159 E HN 0.532 nan 8.360 nan 0.000 0.459 160 L N 0.126 121.293 121.223 -0.093 0.000 2.017 160 L HA -0.187 4.222 4.340 0.114 0.000 0.208 160 L C 2.817 179.638 176.870 -0.082 0.000 1.073 160 L CA 0.934 55.746 54.840 -0.047 0.000 0.745 160 L CB -0.461 41.627 42.059 0.048 0.000 0.894 160 L HN 0.243 nan 8.230 nan 0.000 0.432 161 C N -0.087 119.151 119.300 -0.104 0.000 2.429 161 C HA -0.151 4.378 4.460 0.114 0.000 0.277 161 C C 3.295 178.108 174.990 -0.296 0.000 1.262 161 C CA 1.386 60.308 59.018 -0.159 0.000 1.733 161 C CB -0.677 26.982 27.740 -0.136 0.000 2.010 161 C HN 0.699 nan 8.230 nan 0.000 0.483 162 S N 0.174 115.620 115.700 -0.422 0.000 2.489 162 S HA -0.044 4.494 4.470 0.114 0.000 0.228 162 S C 1.524 175.969 174.600 -0.259 0.000 0.995 162 S CA 1.402 59.346 58.200 -0.427 0.000 0.934 162 S CB -0.373 62.461 63.200 -0.610 0.000 0.771 162 S HN 0.809 nan 8.310 nan 0.000 0.522 163 S N 0.332 115.915 115.700 -0.195 0.000 2.564 163 S HA 0.221 4.759 4.470 0.114 0.000 0.231 163 S C 1.561 176.119 174.600 -0.070 0.000 1.067 163 S CA -0.421 57.712 58.200 -0.113 0.000 0.908 163 S CB -0.126 63.018 63.200 -0.092 0.000 0.809 163 S HN 0.375 nan 8.310 nan 0.000 0.491 164 Q N 1.409 121.170 119.800 -0.064 0.000 2.281 164 Q HA 0.334 4.742 4.340 0.114 0.000 0.215 164 Q C 0.852 176.853 176.000 0.002 0.000 0.867 164 Q CA 0.292 56.080 55.803 -0.024 0.000 0.940 164 Q CB 0.085 28.814 28.738 -0.015 0.000 1.111 164 Q HN 0.544 nan 8.270 nan 0.000 0.513 165 G N 1.574 110.372 108.800 -0.003 0.000 2.378 165 G HA2 0.270 4.299 3.960 0.114 0.000 0.255 165 G HA3 0.270 4.299 3.960 0.114 0.000 0.255 165 G C -0.506 174.511 174.900 0.196 0.000 1.270 165 G CA -0.254 44.897 45.100 0.085 0.000 0.876 165 G HN -0.033 nan 8.290 nan 0.000 0.521 166 K N 1.271 121.775 120.400 0.173 0.000 2.206 166 K HA 0.311 4.699 4.320 0.114 0.000 0.264 166 K C -0.003 176.612 176.600 0.025 0.000 0.967 166 K CA -0.955 55.400 56.287 0.112 0.000 0.844 166 K CB 1.900 34.419 32.500 0.031 0.000 1.099 166 K HN 0.380 nan 8.250 nan 0.000 0.441 167 R N 2.234 122.678 120.500 -0.094 0.000 2.296 167 R HA 0.124 4.533 4.340 0.114 0.000 0.323 167 R C -1.163 174.993 176.300 -0.239 0.000 1.067 167 R CA -0.042 55.803 56.100 -0.424 0.000 0.946 167 R CB 0.279 30.364 30.300 -0.359 0.000 0.991 167 R HN 0.351 nan 8.270 nan 0.000 0.448 168 V N 6.173 125.932 119.914 -0.258 0.000 2.340 168 V HA 0.490 4.679 4.120 0.114 0.000 0.277 168 V C 1.011 177.011 176.094 -0.157 0.000 1.017 168 V CA 0.018 62.225 62.300 -0.156 0.000 0.820 168 V CB 0.548 32.299 31.823 -0.120 0.000 1.028 168 V HN 1.061 nan 8.190 nan 0.000 0.436 169 G N 4.681 113.406 108.800 -0.125 0.000 2.596 169 G HA2 -0.263 3.766 3.960 0.114 0.000 0.295 169 G HA3 -0.263 3.766 3.960 0.114 0.000 0.295 169 G C 0.159 174.972 174.900 -0.145 0.000 1.240 169 G CA 0.545 45.584 45.100 -0.103 0.000 0.985 169 G HN 0.620 nan 8.290 nan 0.000 0.555 170 D N 2.076 122.414 120.400 -0.103 0.000 2.881 170 D HA 0.397 5.106 4.640 0.114 0.000 0.240 170 D C 1.037 177.262 176.300 -0.124 0.000 1.249 170 D CA 1.139 55.079 54.000 -0.100 0.000 0.839 170 D CB -0.256 40.529 40.800 -0.025 0.000 1.042 170 D HN 0.800 nan 8.370 nan 0.000 0.475 171 T N -2.936 111.473 114.554 -0.243 0.000 2.896 171 T HA 0.490 4.909 4.350 0.114 0.000 0.297 171 T C -0.677 173.773 174.700 -0.417 0.000 1.108 171 T CA -0.812 61.111 62.100 -0.294 0.000 1.004 171 T CB 1.464 70.105 68.868 -0.377 0.000 1.159 171 T HN -0.132 nan 8.240 nan 0.000 0.499 172 Y N 0.663 120.875 120.300 -0.145 0.000 2.330 172 Y HA 0.500 5.119 4.550 0.114 0.000 0.336 172 Y C 0.808 176.630 175.900 -0.130 0.000 1.036 172 Y CA -0.650 57.386 58.100 -0.106 0.000 1.125 172 Y CB 1.401 39.819 38.460 -0.070 0.000 1.194 172 Y HN 0.628 nan 8.280 nan 0.000 0.469 173 E N 4.299 124.508 120.200 0.015 0.000 2.151 173 E HA 0.457 4.876 4.350 0.114 0.000 0.275 173 E C -1.109 175.506 176.600 0.025 0.000 0.936 173 E CA -0.561 55.832 56.400 -0.012 0.000 0.777 173 E CB 1.796 31.474 29.700 -0.037 0.000 1.108 173 E HN 0.511 nan 8.360 nan 0.000 0.401 174 I N 2.409 122.989 120.570 0.016 0.000 2.330 174 I HA 0.158 4.397 4.170 0.114 0.000 0.289 174 I C -0.117 176.012 176.117 0.020 0.000 1.001 174 I CA -0.458 60.858 61.300 0.026 0.000 1.193 174 I CB 1.608 39.632 38.000 0.040 0.000 1.345 174 I HN 0.323 nan 8.210 nan 0.000 0.461 175 T N 8.194 122.758 114.554 0.017 0.000 2.794 175 T HA 0.558 4.977 4.350 0.114 0.000 0.304 175 T C -0.339 174.372 174.700 0.018 0.000 0.973 175 T CA -0.193 61.914 62.100 0.013 0.000 0.972 175 T CB 0.018 68.891 68.868 0.008 0.000 0.952 175 T HN 0.546 nan 8.240 nan 0.000 0.509 176 M N 5.116 124.730 119.600 0.024 0.000 2.342 176 M HA 0.285 4.833 4.480 0.114 0.000 0.260 176 M C -2.958 173.363 176.300 0.034 0.000 1.023 176 M CA -1.489 53.828 55.300 0.029 0.000 0.919 176 M CB 2.370 34.993 32.600 0.039 0.000 2.048 176 M HN 0.122 nan 8.290 nan 0.000 0.479 177 P HA 0.272 nan 4.420 nan 0.000 0.266 177 P C -1.279 176.042 177.300 0.035 0.000 1.586 177 P CA -0.263 62.855 63.100 0.029 0.000 1.088 177 P CB 0.089 31.800 31.700 0.019 0.000 1.584 178 L N 3.808 125.063 121.223 0.054 0.000 2.313 178 L HA 0.344 4.752 4.340 0.114 0.000 0.273 178 L C 0.383 177.290 176.870 0.063 0.000 1.028 178 L CA -0.457 54.418 54.840 0.059 0.000 0.871 178 L CB 0.480 42.594 42.059 0.092 0.000 1.242 178 L HN 0.233 nan 8.230 nan 0.000 0.434 179 S N 2.661 118.384 115.700 0.037 0.000 2.580 179 S HA 0.107 4.646 4.470 0.114 0.000 0.266 179 S C 0.831 175.454 174.600 0.039 0.000 1.354 179 S CA -0.171 58.049 58.200 0.034 0.000 1.008 179 S CB 0.582 63.790 63.200 0.014 0.000 0.898 179 S HN 0.748 nan 8.310 nan 0.000 0.555 180 Q N 0.519 120.344 119.800 0.041 0.000 2.224 180 Q HA -0.122 4.286 4.340 0.114 0.000 0.203 180 Q C 2.109 178.120 176.000 0.017 0.000 0.970 180 Q CA 1.335 57.165 55.803 0.045 0.000 0.865 180 Q CB -0.268 28.501 28.738 0.051 0.000 0.922 180 Q HN 0.864 nan 8.270 nan 0.000 0.445 181 K N 0.770 121.171 120.400 0.000 0.000 2.026 181 K HA -0.131 4.258 4.320 0.114 0.000 0.208 181 K C 2.138 178.722 176.600 -0.028 0.000 1.048 181 K CA 1.617 57.890 56.287 -0.024 0.000 0.929 181 K CB 0.016 32.492 32.500 -0.039 0.000 0.713 181 K HN -0.034 nan 8.250 nan 0.000 0.439 182 S N 0.757 116.445 115.700 -0.020 0.000 2.382 182 S HA -0.086 4.452 4.470 0.114 0.000 0.228 182 S C 1.845 176.422 174.600 -0.038 0.000 1.027 182 S CA 1.357 59.541 58.200 -0.027 0.000 0.991 182 S CB -0.272 62.918 63.200 -0.016 0.000 0.823 182 S HN 0.277 nan 8.310 nan 0.000 0.469 183 I N 1.472 122.022 120.570 -0.034 0.000 2.226 183 I HA -0.160 4.078 4.170 0.114 0.000 0.245 183 I C 2.673 178.753 176.117 -0.063 0.000 1.100 183 I CA 1.242 62.499 61.300 -0.071 0.000 1.374 183 I CB -0.804 37.159 38.000 -0.060 0.000 1.057 183 I HN 0.362 nan 8.210 nan 0.000 0.413 184 G N 0.220 109.000 108.800 -0.033 0.000 2.421 184 G HA2 -0.214 3.814 3.960 0.114 0.000 0.216 184 G HA3 -0.214 3.814 3.960 0.114 0.000 0.216 184 G C 1.528 176.410 174.900 -0.031 0.000 1.171 184 G CA 0.594 45.680 45.100 -0.022 0.000 0.775 184 G HN 0.405 nan 8.290 nan 0.000 0.543 185 E N 0.002 120.176 120.200 -0.043 0.000 2.077 185 E HA -0.063 4.355 4.350 0.114 0.000 0.193 185 E C 2.483 179.057 176.600 -0.043 0.000 0.989 185 E CA 0.611 56.981 56.400 -0.049 0.000 0.800 185 E CB -0.144 29.521 29.700 -0.058 0.000 0.746 185 E HN 0.484 nan 8.360 nan 0.000 0.452 186 I N 0.883 121.424 120.570 -0.049 0.000 2.226 186 I HA -0.226 4.012 4.170 0.114 0.000 0.245 186 I C 2.566 178.653 176.117 -0.050 0.000 1.100 186 I CA 1.601 62.870 61.300 -0.052 0.000 1.374 186 I CB -0.218 37.741 38.000 -0.069 0.000 1.057 186 I HN 0.215 nan 8.210 nan 0.000 0.413 187 T N -2.603 111.918 114.554 -0.055 0.000 3.060 187 T HA 0.288 4.706 4.350 0.114 0.000 0.249 187 T C 1.459 176.145 174.700 -0.024 0.000 1.079 187 T CA 0.333 62.404 62.100 -0.048 0.000 1.013 187 T CB 0.472 69.300 68.868 -0.067 0.000 0.975 187 T HN 0.486 nan 8.240 nan 0.000 0.518 188 G N 0.984 109.775 108.800 -0.016 0.000 2.221 188 G HA2 -0.188 3.840 3.960 0.114 0.000 0.265 188 G HA3 -0.188 3.840 3.960 0.114 0.000 0.265 188 G C -0.079 174.833 174.900 0.019 0.000 1.041 188 G CA 0.111 45.212 45.100 0.003 0.000 0.807 188 G HN 0.713 nan 8.290 nan 0.000 0.502 189 V N 1.119 121.044 119.914 0.017 0.000 2.435 189 V HA 0.357 4.546 4.120 0.114 0.000 0.290 189 V C 1.009 177.143 176.094 0.066 0.000 1.030 189 V CA -1.106 61.215 62.300 0.036 0.000 0.881 189 V CB 1.664 33.494 31.823 0.012 0.000 0.983 189 V HN 0.481 nan 8.190 nan 0.000 0.445 190 H N 5.181 124.240 119.070 -0.018 0.000 2.972 190 H HA -0.024 4.592 4.556 0.099 0.000 0.343 190 H C 1.533 176.830 175.328 -0.053 0.000 1.054 190 H CA 0.458 56.486 56.048 -0.033 0.000 1.412 190 H CB 0.715 30.432 29.762 -0.075 0.000 1.385 190 H HN 0.945 nan 8.280 nan 0.000 0.600 191 H N 3.237 122.007 119.070 -0.501 0.000 2.460 191 H HA -0.108 4.508 4.556 0.099 0.000 0.297 191 H C 1.484 176.631 175.328 -0.302 0.000 1.103 191 H CA 1.396 57.236 56.048 -0.346 0.000 1.292 191 H CB -0.313 29.280 29.762 -0.281 0.000 1.376 191 H HN 0.330 nan 8.280 nan 0.000 0.531 192 V N 1.607 120.950 119.914 -0.953 0.000 2.488 192 V HA -0.173 4.015 4.120 0.114 0.000 0.246 192 V C 2.500 178.513 176.094 -0.135 0.000 1.046 192 V CA 1.933 63.982 62.300 -0.418 0.000 1.053 192 V CB -0.381 31.247 31.823 -0.324 0.000 0.679 192 V HN 0.527 nan 8.190 nan 0.000 0.458 193 T N -0.104 114.402 114.554 -0.079 0.000 2.821 193 T HA -0.152 4.267 4.350 0.114 0.000 0.267 193 T C 1.946 176.646 174.700 0.000 0.000 1.046 193 T CA 1.482 63.578 62.100 -0.007 0.000 1.139 193 T CB -0.217 68.667 68.868 0.027 0.000 0.871 193 T HN 0.272 nan 8.240 nan 0.000 0.454 194 V N 2.708 122.615 119.914 -0.012 0.000 2.219 194 V HA -0.252 3.937 4.120 0.114 0.000 0.248 194 V C 2.897 179.017 176.094 0.043 0.000 1.053 194 V CA 2.311 64.625 62.300 0.023 0.000 1.009 194 V CB -1.297 30.538 31.823 0.021 0.000 0.636 194 V HN 0.683 nan 8.190 nan 0.000 0.445 195 S N 0.236 115.953 115.700 0.027 0.000 2.374 195 S HA -0.306 4.233 4.470 0.114 0.000 0.227 195 S C 2.043 176.664 174.600 0.035 0.000 1.037 195 S CA 1.851 60.073 58.200 0.037 0.000 1.024 195 S CB -0.603 62.616 63.200 0.031 0.000 0.861 195 S HN 0.553 nan 8.310 nan 0.000 0.456 196 R N 0.493 121.007 120.500 0.024 0.000 2.073 196 R HA 0.015 4.423 4.340 0.114 0.000 0.234 196 R C 2.402 178.725 176.300 0.039 0.000 1.134 196 R CA 1.475 57.591 56.100 0.026 0.000 0.952 196 R CB -0.753 29.559 30.300 0.019 0.000 0.850 196 R HN 0.381 nan 8.270 nan 0.000 0.433 197 V N 1.570 121.515 119.914 0.051 0.000 2.343 197 V HA -0.245 3.943 4.120 0.114 0.000 0.247 197 V C 2.309 178.456 176.094 0.088 0.000 1.051 197 V CA 1.646 63.990 62.300 0.072 0.000 1.036 197 V CB -0.387 31.489 31.823 0.089 0.000 0.654 197 V HN 0.323 nan 8.190 nan 0.000 0.451 198 L N -0.195 121.086 121.223 0.097 0.000 2.141 198 L HA -0.108 4.301 4.340 0.114 0.000 0.209 198 L C 2.677 179.574 176.870 0.046 0.000 1.094 198 L CA 1.367 56.260 54.840 0.088 0.000 0.763 198 L CB -0.746 41.374 42.059 0.102 0.000 0.908 198 L HN 0.377 nan 8.230 nan 0.000 0.437 199 A N -0.833 122.011 122.820 0.040 0.000 1.897 199 A HA -0.197 4.192 4.320 0.114 0.000 0.215 199 A C 2.542 180.138 177.584 0.021 0.000 1.181 199 A CA 1.841 53.893 52.037 0.025 0.000 0.620 199 A CB -0.549 18.465 19.000 0.023 0.000 0.821 199 A HN 0.344 nan 8.150 nan 0.000 0.443 200 S N -0.598 115.119 115.700 0.028 0.000 2.383 200 S HA -0.052 4.487 4.470 0.114 0.000 0.227 200 S C 1.938 176.554 174.600 0.026 0.000 1.026 200 S CA 1.189 59.404 58.200 0.026 0.000 0.981 200 S CB -0.478 62.741 63.200 0.032 0.000 0.818 200 S HN 0.478 nan 8.310 nan 0.000 0.472 201 L N 1.042 122.285 121.223 0.033 0.000 2.017 201 L HA -0.080 4.328 4.340 0.114 0.000 0.208 201 L C 2.831 179.709 176.870 0.014 0.000 1.073 201 L CA 1.594 56.451 54.840 0.028 0.000 0.745 201 L CB -0.454 41.616 42.059 0.018 0.000 0.894 201 L HN 0.319 nan 8.230 nan 0.000 0.432 202 K N -0.107 120.296 120.400 0.006 0.000 2.026 202 K HA -0.231 4.157 4.320 0.114 0.000 0.208 202 K C 2.405 178.991 176.600 -0.023 0.000 1.048 202 K CA 1.250 57.534 56.287 -0.005 0.000 0.929 202 K CB -0.109 32.389 32.500 -0.002 0.000 0.713 202 K HN 0.077 nan 8.250 nan 0.000 0.439 203 R N 1.054 121.546 120.500 -0.013 0.000 2.105 203 R HA -0.117 4.292 4.340 0.114 0.000 0.239 203 R C 0.878 177.164 176.300 -0.023 0.000 1.135 203 R CA 1.409 57.497 56.100 -0.020 0.000 0.967 203 R CB -0.026 30.269 30.300 -0.008 0.000 0.861 203 R HN 0.236 nan 8.270 nan 0.000 0.442 204 E N 1.048 121.242 120.200 -0.010 0.000 2.445 204 E HA 0.022 4.441 4.350 0.114 0.000 0.189 204 E C -0.261 176.332 176.600 -0.012 0.000 1.069 204 E CA -0.144 56.253 56.400 -0.005 0.000 0.871 204 E CB -0.192 29.517 29.700 0.014 0.000 0.991 204 E HN 0.278 nan 8.360 nan 0.000 0.481 205 N N 0.586 119.261 118.700 -0.043 0.000 2.725 205 N HA -0.222 4.587 4.740 0.114 0.000 0.251 205 N C 0.558 176.088 175.510 0.033 0.000 1.031 205 N CA 0.604 53.602 53.050 -0.087 0.000 0.720 205 N CB -1.422 36.987 38.487 -0.131 0.000 0.930 205 N HN 0.349 nan 8.380 nan 0.000 0.543 206 I N -0.777 119.843 120.570 0.083 0.000 3.136 206 I HA 0.211 4.449 4.170 0.114 0.000 0.262 206 I C 0.813 177.031 176.117 0.169 0.000 1.132 206 I CA 0.404 61.778 61.300 0.123 0.000 1.450 206 I CB 0.462 38.508 38.000 0.076 0.000 1.315 206 I HN 0.165 nan 8.210 nan 0.000 0.460 207 L N 0.122 121.418 121.223 0.121 0.000 2.549 207 L HA 0.453 4.861 4.340 0.114 0.000 0.259 207 L C -2.272 174.613 176.870 0.024 0.000 0.934 207 L CA -0.602 54.253 54.840 0.025 0.000 0.865 207 L CB 2.433 44.387 42.059 -0.174 0.000 1.352 207 L HN -0.128 nan 8.230 nan 0.000 0.410 208 D N 3.631 124.056 120.400 0.040 0.000 2.481 208 D HA 0.248 4.956 4.640 0.114 0.000 0.246 208 D C -1.035 175.237 176.300 -0.047 0.000 1.109 208 D CA -0.229 53.793 54.000 0.038 0.000 0.845 208 D CB 1.530 42.436 40.800 0.176 0.000 1.160 208 D HN 0.383 nan 8.370 nan 0.000 0.534 209 K N 4.429 124.788 120.400 -0.067 0.000 2.231 209 K HA 0.196 4.585 4.320 0.114 0.000 0.255 209 K C 0.095 176.696 176.600 0.002 0.000 1.108 209 K CA -0.345 55.908 56.287 -0.057 0.000 0.997 209 K CB 0.312 32.791 32.500 -0.035 0.000 1.549 209 K HN 0.406 nan 8.250 nan 0.000 0.419 210 K N 1.083 121.486 120.400 0.005 0.000 2.525 210 K HA 0.090 4.479 4.320 0.114 0.000 0.262 210 K C 1.649 178.262 176.600 0.022 0.000 1.049 210 K CA 0.178 56.475 56.287 0.017 0.000 0.961 210 K CB 0.263 32.773 32.500 0.016 0.000 1.258 210 K HN 0.292 nan 8.250 nan 0.000 0.501 211 K N 0.786 121.198 120.400 0.020 0.000 2.044 211 K HA -0.071 4.317 4.320 0.114 0.000 0.204 211 K C 1.394 178.007 176.600 0.022 0.000 1.045 211 K CA 1.771 58.071 56.287 0.022 0.000 0.951 211 K CB -0.877 31.633 32.500 0.017 0.000 0.738 211 K HN 0.722 nan 8.250 nan 0.000 0.443 212 N N -0.219 118.491 118.700 0.017 0.000 2.220 212 N HA 0.148 4.956 4.740 0.114 0.000 0.195 212 N C -0.206 175.313 175.510 0.015 0.000 1.123 212 N CA 0.018 53.078 53.050 0.016 0.000 0.874 212 N CB 0.756 39.249 38.487 0.011 0.000 0.995 212 N HN 0.411 nan 8.380 nan 0.000 0.498 213 K N 0.251 120.659 120.400 0.013 0.000 2.469 213 K HA 0.507 4.895 4.320 0.114 0.000 0.254 213 K C -1.195 175.406 176.600 0.001 0.000 0.939 213 K CA -0.627 55.664 56.287 0.006 0.000 0.812 213 K CB 2.487 34.985 32.500 -0.005 0.000 1.301 213 K HN -0.095 nan 8.250 nan 0.000 0.433 214 I N 3.098 123.663 120.570 -0.008 0.000 2.378 214 I HA 0.339 4.577 4.170 0.114 0.000 0.291 214 I C -0.699 175.372 176.117 -0.077 0.000 0.992 214 I CA -0.843 60.428 61.300 -0.049 0.000 1.154 214 I CB 1.225 39.198 38.000 -0.045 0.000 1.315 214 I HN 0.330 nan 8.210 nan 0.000 0.448 215 I N 6.991 127.495 120.570 -0.110 0.000 2.339 215 I HA 0.280 4.519 4.170 0.114 0.000 0.290 215 I C -0.285 175.672 176.117 -0.267 0.000 0.994 215 I CA -0.480 60.699 61.300 -0.202 0.000 1.191 215 I CB 1.524 39.372 38.000 -0.254 0.000 1.343 215 I HN 0.161 nan 8.210 nan 0.000 0.458 216 V N 7.211 126.985 119.914 -0.234 0.000 2.350 216 V HA 0.168 4.356 4.120 0.114 0.000 0.276 216 V C 0.169 176.109 176.094 -0.256 0.000 1.028 216 V CA -0.256 61.959 62.300 -0.141 0.000 0.860 216 V CB 0.613 32.445 31.823 0.014 0.000 0.990 216 V HN 0.630 nan 8.190 nan 0.000 0.453 217 Y N 2.104 122.425 120.300 0.034 0.000 2.448 217 Y HA 0.206 4.824 4.550 0.113 0.000 0.289 217 Y C 1.419 177.351 175.900 0.054 0.000 1.114 217 Y CA 0.363 58.482 58.100 0.032 0.000 1.235 217 Y CB 0.477 38.943 38.460 0.009 0.000 1.045 217 Y HN 0.592 nan 8.280 nan 0.000 0.554 218 N N 0.482 119.295 118.700 0.189 0.000 2.707 218 N HA 0.078 4.886 4.740 0.114 0.000 0.249 218 N C 0.189 175.778 175.510 0.132 0.000 1.299 218 N CA -0.047 53.092 53.050 0.148 0.000 0.769 218 N CB 0.714 39.277 38.487 0.127 0.000 1.236 218 N HN 0.138 nan 8.380 nan 0.000 0.524 219 L N 2.750 124.061 121.223 0.148 0.000 2.093 219 L HA 0.265 4.673 4.340 0.114 0.000 0.208 219 L C 1.981 178.925 176.870 0.124 0.000 1.085 219 L CA 2.148 57.075 54.840 0.145 0.000 0.755 219 L CB -0.762 41.371 42.059 0.123 0.000 0.904 219 L HN 0.531 nan 8.230 nan 0.000 0.435 220 G N -0.945 107.916 108.800 0.102 0.000 2.476 220 G HA2 -0.373 3.656 3.960 0.114 0.000 0.218 220 G HA3 -0.373 3.656 3.960 0.114 0.000 0.218 220 G C 1.518 176.460 174.900 0.069 0.000 1.164 220 G CA 1.041 46.182 45.100 0.069 0.000 0.768 220 G HN 0.482 nan 8.290 nan 0.000 0.560 221 E N -0.143 120.105 120.200 0.080 0.000 2.112 221 E HA 0.007 4.425 4.350 0.114 0.000 0.190 221 E C 2.281 178.949 176.600 0.114 0.000 0.979 221 E CA 0.380 56.840 56.400 0.100 0.000 0.814 221 E CB -0.389 29.359 29.700 0.079 0.000 0.762 221 E HN 0.260 nan 8.360 nan 0.000 0.460 222 L N 1.357 122.638 121.223 0.097 0.000 1.989 222 L HA -0.163 4.245 4.340 0.114 0.000 0.211 222 L C 2.272 179.148 176.870 0.010 0.000 1.071 222 L CA 2.267 57.166 54.840 0.097 0.000 0.749 222 L CB -0.742 41.406 42.059 0.149 0.000 0.890 222 L HN 0.103 nan 8.230 nan 0.000 0.431 223 K N -1.428 118.919 120.400 -0.088 0.000 2.059 223 K HA -0.319 4.069 4.320 0.114 0.000 0.212 223 K C 2.397 178.839 176.600 -0.264 0.000 1.050 223 K CA 1.995 58.007 56.287 -0.458 0.000 0.927 223 K CB -0.513 31.720 32.500 -0.446 0.000 0.714 223 K HN 0.673 nan 8.250 nan 0.000 0.447 224 H N 0.681 119.658 119.070 -0.154 0.000 2.321 224 H HA -0.117 4.508 4.556 0.115 0.000 0.300 224 H C 2.106 177.391 175.328 -0.072 0.000 1.087 224 H CA 1.908 57.897 56.048 -0.098 0.000 1.319 224 H CB -0.118 29.613 29.762 -0.052 0.000 1.379 224 H HN 0.202 nan 8.280 nan 0.000 0.501 225 L N 0.913 122.048 121.223 -0.147 0.000 2.131 225 L HA -0.151 4.258 4.340 0.114 0.000 0.210 225 L C 2.853 179.632 176.870 -0.152 0.000 1.092 225 L CA 1.424 56.174 54.840 -0.149 0.000 0.759 225 L CB -0.469 41.594 42.059 0.008 0.000 0.903 225 L HN 0.352 nan 8.230 nan 0.000 0.435 226 S N -0.979 114.641 115.700 -0.134 0.000 2.522 226 S HA -0.031 4.508 4.470 0.114 0.000 0.227 226 S C 0.694 175.214 174.600 -0.133 0.000 0.986 226 S CA -0.208 57.933 58.200 -0.099 0.000 0.929 226 S CB -0.243 62.919 63.200 -0.064 0.000 0.769 226 S HN 0.609 nan 8.310 nan 0.000 0.529 227 E N 0.000 120.081 120.200 -0.198 0.000 2.725 227 E HA 0.000 4.418 4.350 0.114 0.000 0.291 227 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 227 E CB 0.000 29.607 29.700 -0.154 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440