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 1g65_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYDAE EALEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVNGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKI DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKT XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.763 174.700 0.105 0.000 1.109 -8 T CA 0.000 62.156 62.100 0.094 0.000 1.349 -8 T CB 0.000 68.897 68.868 0.048 0.000 0.612 -7 Q N 0.870 120.789 119.800 0.198 0.000 2.633 -7 Q HA 0.809 5.149 4.340 -0.000 0.000 0.292 -7 Q C -1.279 174.641 176.000 -0.133 0.000 1.089 -7 Q CA -1.393 54.456 55.803 0.077 0.000 0.811 -7 Q CB 1.791 30.586 28.738 0.096 0.000 1.472 -7 Q HN 0.440 nan 8.270 nan 0.000 0.464 -6 Q N -0.796 118.777 119.800 -0.379 0.000 2.289 -6 Q HA 0.586 4.926 4.340 -0.000 0.000 0.270 -6 Q C -2.769 172.833 176.000 -0.662 0.000 1.038 -6 Q CA -2.166 53.215 55.803 -0.703 0.000 0.812 -6 Q CB 1.960 30.477 28.738 -0.368 0.000 1.300 -6 Q HN 0.397 nan 8.270 nan 0.000 0.427 -5 P HA 0.069 nan 4.420 nan 0.000 0.269 -5 P C -0.397 176.720 177.300 -0.305 0.000 1.215 -5 P CA -0.155 62.606 63.100 -0.564 0.000 0.780 -5 P CB 1.149 32.453 31.700 -0.660 0.000 0.898 -4 I N 0.573 121.051 120.570 -0.154 0.000 4.786 -4 I HA 0.098 4.268 4.170 -0.000 0.000 0.248 -4 I C 0.589 176.721 176.117 0.024 0.000 0.841 -4 I CA -0.132 61.115 61.300 -0.088 0.000 2.395 -4 I CB -0.728 37.281 38.000 0.014 0.000 1.493 -4 I HN -0.007 nan 8.210 nan 0.000 0.494 -3 V N 3.376 123.395 119.914 0.175 0.000 2.529 -3 V HA 0.241 4.361 4.120 -0.000 0.000 0.292 -3 V C 0.336 176.524 176.094 0.158 0.000 1.028 -3 V CA 0.239 62.697 62.300 0.264 0.000 1.074 -3 V CB 0.065 32.081 31.823 0.321 0.000 0.958 -3 V HN 0.766 nan 8.190 nan 0.000 0.481 -2 T N 2.085 116.731 114.554 0.154 0.000 2.907 -2 T HA 0.865 5.215 4.350 -0.000 0.000 0.290 -2 T C -0.030 174.757 174.700 0.146 0.000 1.066 -2 T CA -0.255 61.920 62.100 0.126 0.000 1.012 -2 T CB 2.134 71.058 68.868 0.093 0.000 1.184 -2 T HN 0.892 nan 8.240 nan 0.000 0.522 2 S N 0.278 116.082 115.700 0.173 0.000 2.550 2 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 2 S C -0.329 174.339 174.600 0.112 0.000 1.326 2 S CA -0.294 57.992 58.200 0.143 0.000 1.037 2 S CB 0.259 63.550 63.200 0.152 0.000 0.838 2 S HN 0.652 nan 8.310 nan 0.000 0.519 3 V N 3.540 123.518 119.914 0.107 0.000 2.638 3 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 3 V C -0.100 176.046 176.094 0.086 0.000 1.052 3 V CA -0.717 61.641 62.300 0.097 0.000 0.885 3 V CB 1.372 33.261 31.823 0.110 0.000 0.999 3 V HN 0.824 nan 8.190 nan 0.000 0.424 4 I N 2.291 122.900 120.570 0.064 0.000 2.785 4 I HA 1.043 5.212 4.170 -0.000 0.000 0.302 4 I C -0.334 175.816 176.117 0.054 0.000 1.069 4 I CA -0.469 60.861 61.300 0.051 0.000 1.045 4 I CB 2.574 40.588 38.000 0.024 0.000 1.236 4 I HN 0.697 nan 8.210 nan 0.000 0.429 5 S N 4.910 120.641 115.700 0.051 0.000 2.587 5 S HA 0.826 5.296 4.470 -0.000 0.000 0.269 5 S C -0.803 173.825 174.600 0.047 0.000 1.154 5 S CA -0.897 57.337 58.200 0.055 0.000 0.824 5 S CB 1.873 65.110 63.200 0.062 0.000 1.118 5 S HN 1.123 nan 8.310 nan 0.000 0.462 6 M N -0.312 119.325 119.600 0.061 0.000 2.732 6 M HA 0.663 5.143 4.480 -0.000 0.000 0.272 6 M C -2.097 174.257 176.300 0.091 0.000 1.203 6 M CA -0.926 54.408 55.300 0.057 0.000 0.841 6 M CB 1.936 34.571 32.600 0.059 0.000 1.685 6 M HN 0.821 nan 8.290 nan 0.000 0.492 7 K N 0.413 120.852 120.400 0.064 0.000 2.281 7 K HA 0.834 5.154 4.320 -0.000 0.000 0.242 7 K C -1.695 174.977 176.600 0.120 0.000 0.971 7 K CA -0.666 55.645 56.287 0.039 0.000 0.834 7 K CB 1.805 34.264 32.500 -0.067 0.000 1.181 7 K HN 0.791 nan 8.250 nan 0.000 0.435 8 Y N -1.760 118.537 120.300 -0.004 0.000 2.698 8 Y HA 0.288 4.838 4.550 -0.000 0.000 0.332 8 Y C 0.759 176.659 175.900 -0.001 0.000 1.119 8 Y CA -1.082 57.017 58.100 -0.002 0.000 1.109 8 Y CB 0.047 38.509 38.460 0.002 0.000 1.308 8 Y HN 0.727 nan 8.280 nan 0.000 0.499 9 D N 0.126 120.619 120.400 0.156 0.000 2.191 9 D HA -0.282 4.358 4.640 -0.000 0.000 0.195 9 D C -0.056 176.216 176.300 -0.046 0.000 1.003 9 D CA 2.358 56.391 54.000 0.056 0.000 0.867 9 D CB -0.543 40.322 40.800 0.108 0.000 0.926 9 D HN 0.801 nan 8.370 nan 0.000 0.450 10 N N -0.913 117.712 118.700 -0.126 0.000 2.377 10 N HA 0.467 5.207 4.740 -0.000 0.000 0.259 10 N C 0.233 175.473 175.510 -0.450 0.000 1.332 10 N CA 0.063 53.010 53.050 -0.172 0.000 0.877 10 N CB 1.708 40.223 38.487 0.047 0.000 1.299 10 N HN 0.353 nan 8.380 nan 0.000 0.501 11 G N 0.168 108.371 108.800 -0.995 0.000 2.399 11 G HA2 0.332 4.291 3.960 -0.000 0.000 0.256 11 G HA3 0.332 4.291 3.960 -0.000 0.000 0.256 11 G C -1.905 172.444 174.900 -0.920 0.000 1.236 11 G CA -0.087 44.501 45.100 -0.854 0.000 0.914 11 G HN 0.233 nan 8.290 nan 0.000 0.482 12 V N -2.153 117.564 119.914 -0.329 0.000 3.188 12 V HA 0.898 5.018 4.120 -0.000 0.000 0.305 12 V C -0.850 175.423 176.094 0.297 0.000 1.232 12 V CA -1.134 61.187 62.300 0.036 0.000 1.043 12 V CB 1.752 33.581 31.823 0.010 0.000 1.068 12 V HN 1.047 nan 8.190 nan 0.000 0.439 13 I N 2.592 123.311 120.570 0.247 0.000 2.828 13 I HA 0.726 4.896 4.170 -0.000 0.000 0.302 13 I C -0.938 175.243 176.117 0.106 0.000 1.101 13 I CA -0.758 60.644 61.300 0.169 0.000 1.031 13 I CB 2.306 40.382 38.000 0.127 0.000 1.231 13 I HN 0.860 nan 8.210 nan 0.000 0.427 14 I N 2.925 123.542 120.570 0.078 0.000 2.918 14 I HA 0.813 4.983 4.170 -0.000 0.000 0.301 14 I C -1.674 174.473 176.117 0.050 0.000 1.312 14 I CA -0.162 61.179 61.300 0.068 0.000 1.007 14 I CB 2.122 40.171 38.000 0.081 0.000 1.281 14 I HN 0.800 nan 8.210 nan 0.000 0.440 15 A N 4.638 127.494 122.820 0.060 0.000 2.602 15 A HA 1.037 5.357 4.320 -0.000 0.000 0.290 15 A C -1.703 175.932 177.584 0.084 0.000 1.114 15 A CA -0.033 52.052 52.037 0.080 0.000 0.683 15 A CB 1.742 20.817 19.000 0.126 0.000 1.281 15 A HN 1.663 nan 8.150 nan 0.000 0.416 16 A N 0.536 123.429 122.820 0.122 0.000 2.599 16 A HA 0.658 4.978 4.320 -0.000 0.000 0.294 16 A C -1.074 176.606 177.584 0.160 0.000 1.055 16 A CA 0.035 52.139 52.037 0.111 0.000 0.683 16 A CB 0.703 19.769 19.000 0.111 0.000 1.278 16 A HN 1.511 nan 8.150 nan 0.000 0.412 17 D N 0.103 120.582 120.400 0.132 0.000 2.447 17 D HA 0.312 4.952 4.640 -0.000 0.000 0.265 17 D C -0.220 176.164 176.300 0.141 0.000 1.250 17 D CA -0.372 53.724 54.000 0.160 0.000 1.046 17 D CB 0.328 41.186 40.800 0.097 0.000 1.095 17 D HN 0.210 nan 8.370 nan 0.000 0.555 18 N N -0.823 117.952 118.700 0.125 0.000 2.635 18 N HA 0.251 4.991 4.740 -0.000 0.000 0.307 18 N C -1.048 174.531 175.510 0.116 0.000 1.433 18 N CA -0.368 52.749 53.050 0.112 0.000 0.973 18 N CB 0.096 38.637 38.487 0.090 0.000 1.304 18 N HN 0.350 nan 8.380 nan 0.000 0.507 19 L N -0.572 120.727 121.223 0.125 0.000 2.370 19 L HA 0.853 5.193 4.340 -0.000 0.000 0.266 19 L C -0.174 176.798 176.870 0.169 0.000 1.002 19 L CA -0.687 54.238 54.840 0.140 0.000 0.818 19 L CB 2.039 44.170 42.059 0.120 0.000 1.325 19 L HN 0.091 nan 8.230 nan 0.000 0.418 20 G N 2.126 111.057 108.800 0.217 0.000 2.814 20 G HA2 0.535 4.495 3.960 -0.000 0.000 0.300 20 G HA3 0.535 4.495 3.960 -0.000 0.000 0.300 20 G C -1.051 173.996 174.900 0.245 0.000 1.406 20 G CA -0.331 44.931 45.100 0.271 0.000 1.041 20 G HN 0.646 nan 8.290 nan 0.000 0.532 21 S N 0.725 116.537 115.700 0.187 0.000 2.617 21 S HA 0.361 4.831 4.470 -0.000 0.000 0.269 21 S C -0.779 173.945 174.600 0.206 0.000 1.292 21 S CA -0.376 57.914 58.200 0.150 0.000 1.010 21 S CB 1.417 64.692 63.200 0.125 0.000 0.944 21 S HN 0.606 nan 8.310 nan 0.000 0.536 22 Y N 1.221 121.526 120.300 0.007 0.000 2.658 22 Y HA 0.486 5.036 4.550 -0.000 0.000 0.362 22 Y C 0.726 176.625 175.900 -0.002 0.000 1.017 22 Y CA 0.556 58.660 58.100 0.006 0.000 1.134 22 Y CB -0.519 37.921 38.460 -0.033 0.000 1.144 22 Y HN 1.060 nan 8.280 nan 0.000 0.655 23 G N 1.486 110.250 108.800 -0.060 0.000 2.527 23 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.262 23 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.262 23 G C 0.921 175.829 174.900 0.014 0.000 1.153 23 G CA 0.239 45.291 45.100 -0.079 0.000 0.954 23 G HN 0.987 nan 8.290 nan 0.000 0.552 24 S N -0.134 115.579 115.700 0.021 0.000 2.593 24 S HA 0.474 4.944 4.470 -0.000 0.000 0.217 24 S C 0.789 175.419 174.600 0.051 0.000 0.966 24 S CA 1.150 59.374 58.200 0.040 0.000 0.914 24 S CB 0.424 63.641 63.200 0.029 0.000 0.776 24 S HN 1.443 nan 8.310 nan 0.000 0.523 25 L N 2.786 124.052 121.223 0.073 0.000 2.260 25 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 25 L C -0.364 176.531 176.870 0.041 0.000 1.057 25 L CA -0.704 54.172 54.840 0.060 0.000 0.811 25 L CB 0.405 42.520 42.059 0.095 0.000 1.184 25 L HN 0.228 nan 8.230 nan 0.000 0.429 26 L N 6.521 127.755 121.223 0.018 0.000 2.415 26 L HA 0.248 4.588 4.340 -0.000 0.000 0.269 26 L C 1.518 178.349 176.870 -0.065 0.000 1.244 26 L CA -0.036 54.814 54.840 0.016 0.000 1.113 26 L CB -0.450 41.632 42.059 0.039 0.000 1.352 26 L HN 0.797 nan 8.230 nan 0.000 0.433 27 R N 1.986 122.391 120.500 -0.159 0.000 2.057 27 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 27 R C -0.095 175.816 176.300 -0.648 0.000 1.136 27 R CA 1.192 56.991 56.100 -0.501 0.000 0.952 27 R CB 0.277 30.083 30.300 -0.825 0.000 0.848 27 R HN 0.252 nan 8.270 nan 0.000 0.430 28 F N -0.414 119.559 119.950 0.038 0.000 2.482 28 F HA 0.321 4.848 4.527 -0.000 0.000 0.331 28 F C 0.205 176.029 175.800 0.040 0.000 1.115 28 F CA -0.880 57.139 58.000 0.030 0.000 0.955 28 F CB 1.874 40.892 39.000 0.031 0.000 1.136 28 F HN -0.096 nan 8.300 nan 0.000 0.452 29 N N 0.731 119.543 118.700 0.187 0.000 2.214 29 N HA 0.225 4.965 4.740 -0.000 0.000 0.214 29 N C 0.744 176.318 175.510 0.106 0.000 1.132 29 N CA -0.076 53.045 53.050 0.120 0.000 0.856 29 N CB 0.841 39.371 38.487 0.072 0.000 1.020 29 N HN 0.790 nan 8.380 nan 0.000 0.509 30 G N 0.278 109.151 108.800 0.122 0.000 4.864 30 G HA2 0.251 4.211 3.960 -0.000 0.000 0.280 30 G HA3 0.251 4.211 3.960 -0.000 0.000 0.280 30 G C -0.668 174.282 174.900 0.083 0.000 1.239 30 G CA -0.117 45.035 45.100 0.086 0.000 0.951 30 G HN -0.003 nan 8.290 nan 0.000 0.583 31 V N 1.195 121.169 119.914 0.101 0.000 2.334 31 V HA 0.263 4.383 4.120 -0.000 0.000 0.267 31 V C 0.137 176.291 176.094 0.100 0.000 1.040 31 V CA -0.832 61.523 62.300 0.092 0.000 0.866 31 V CB 1.045 32.934 31.823 0.110 0.000 1.019 31 V HN 0.461 nan 8.190 nan 0.000 0.468 32 E N 4.834 125.092 120.200 0.096 0.000 2.316 32 E HA 0.241 4.591 4.350 -0.000 0.000 0.275 32 E C 0.680 177.357 176.600 0.129 0.000 1.029 32 E CA 0.198 56.679 56.400 0.134 0.000 0.871 32 E CB 0.635 30.423 29.700 0.147 0.000 1.022 32 E HN 0.508 nan 8.360 nan 0.000 0.418 33 R N 3.631 124.220 120.500 0.148 0.000 2.509 33 R HA 0.280 4.620 4.340 -0.000 0.000 0.297 33 R C -0.201 176.191 176.300 0.153 0.000 0.951 33 R CA -0.238 55.942 56.100 0.134 0.000 1.103 33 R CB 0.433 30.807 30.300 0.123 0.000 1.283 33 R HN 0.413 nan 8.270 nan 0.000 0.534 34 L N 2.313 123.664 121.223 0.213 0.000 2.262 34 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 34 L C -0.349 176.698 176.870 0.296 0.000 1.035 34 L CA -0.434 54.565 54.840 0.264 0.000 0.820 34 L CB 1.420 43.657 42.059 0.297 0.000 1.204 34 L HN -0.027 nan 8.230 nan 0.000 0.424 35 I N 6.517 127.201 120.570 0.189 0.000 2.306 35 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 35 I C -2.013 174.163 176.117 0.097 0.000 1.036 35 I CA -1.820 59.546 61.300 0.109 0.000 1.221 35 I CB 1.551 39.598 38.000 0.077 0.000 1.385 35 I HN 0.312 nan 8.210 nan 0.000 0.472 36 P HA 0.150 nan 4.420 nan 0.000 0.281 36 P C -0.670 176.628 177.300 -0.005 0.000 1.252 36 P CA -0.199 62.915 63.100 0.023 0.000 0.778 36 P CB 1.771 33.413 31.700 -0.097 0.000 0.895 37 V N 4.009 123.932 119.914 0.017 0.000 2.325 37 V HA 0.555 4.675 4.120 -0.000 0.000 0.280 37 V C 0.984 177.074 176.094 -0.007 0.000 1.016 37 V CA 0.606 62.906 62.300 0.000 0.000 0.818 37 V CB 0.259 32.090 31.823 0.014 0.000 1.019 37 V HN 1.085 nan 8.190 nan 0.000 0.434 38 G N 5.010 113.798 108.800 -0.020 0.000 2.498 38 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 38 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 38 G C 0.296 175.190 174.900 -0.010 0.000 1.170 38 G CA 0.412 45.501 45.100 -0.018 0.000 0.944 38 G HN 0.835 nan 8.290 nan 0.000 0.567 39 D N 0.102 120.499 120.400 -0.005 0.000 2.500 39 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 39 D C 1.070 177.378 176.300 0.013 0.000 1.159 39 D CA 0.835 54.839 54.000 0.005 0.000 0.828 39 D CB -0.566 40.234 40.800 0.001 0.000 1.039 39 D HN 0.828 nan 8.370 nan 0.000 0.512 40 N N -0.619 118.082 118.700 0.003 0.000 2.240 40 N HA 0.097 4.837 4.740 -0.000 0.000 0.240 40 N C -0.704 174.810 175.510 0.007 0.000 1.277 40 N CA -0.398 52.653 53.050 0.000 0.000 0.873 40 N CB 1.021 39.490 38.487 -0.030 0.000 1.222 40 N HN -0.199 nan 8.380 nan 0.000 0.507 41 T N 0.733 115.303 114.554 0.026 0.000 2.982 41 T HA 0.367 4.717 4.350 -0.000 0.000 0.321 41 T C -1.303 173.447 174.700 0.084 0.000 1.229 41 T CA -0.398 61.730 62.100 0.046 0.000 1.044 41 T CB 2.870 71.743 68.868 0.008 0.000 1.184 41 T HN -0.094 nan 8.240 nan 0.000 0.477 42 V N 2.618 122.602 119.914 0.117 0.000 2.709 42 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 42 V C -0.748 175.432 176.094 0.145 0.000 1.062 42 V CA -0.743 61.646 62.300 0.148 0.000 0.901 42 V CB 2.263 34.202 31.823 0.193 0.000 1.003 42 V HN 0.726 nan 8.190 nan 0.000 0.425 43 V N 3.561 123.559 119.914 0.140 0.000 2.350 43 V HA 0.651 4.771 4.120 -0.000 0.000 0.285 43 V C 0.677 176.848 176.094 0.128 0.000 1.014 43 V CA -0.334 62.046 62.300 0.133 0.000 0.831 43 V CB 1.588 33.481 31.823 0.117 0.000 1.000 43 V HN 0.971 nan 8.190 nan 0.000 0.433 44 G N 5.550 114.424 108.800 0.123 0.000 2.338 44 G HA2 0.717 4.677 3.960 -0.000 0.000 0.298 44 G HA3 0.717 4.677 3.960 -0.000 0.000 0.298 44 G C -0.737 174.220 174.900 0.095 0.000 1.140 44 G CA -0.344 44.825 45.100 0.115 0.000 0.860 44 G HN 0.610 nan 8.290 nan 0.000 0.470 45 I N 1.479 122.106 120.570 0.095 0.000 2.545 45 I HA 0.484 4.653 4.170 -0.000 0.000 0.292 45 I C -0.001 176.172 176.117 0.092 0.000 1.040 45 I CA -0.792 60.555 61.300 0.079 0.000 1.068 45 I CB 2.538 40.583 38.000 0.075 0.000 1.251 45 I HN 0.572 nan 8.210 nan 0.000 0.424 46 S N 3.308 119.061 115.700 0.089 0.000 2.548 46 S HA 1.012 5.482 4.470 -0.000 0.000 0.286 46 S C -0.310 174.363 174.600 0.122 0.000 1.098 46 S CA -0.179 58.089 58.200 0.112 0.000 0.930 46 S CB 2.392 65.665 63.200 0.122 0.000 1.070 46 S HN 1.346 nan 8.310 nan 0.000 0.480 47 G N 1.260 110.147 108.800 0.145 0.000 2.280 47 G HA2 0.072 4.032 3.960 -0.000 0.000 0.277 47 G HA3 0.072 4.032 3.960 -0.000 0.000 0.277 47 G C -1.427 173.566 174.900 0.155 0.000 1.288 47 G CA -0.431 44.782 45.100 0.189 0.000 1.075 47 G HN 0.938 nan 8.290 nan 0.000 0.480 48 D N 0.788 121.287 120.400 0.165 0.000 2.487 48 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 48 D C 1.758 178.118 176.300 0.100 0.000 1.154 48 D CA -0.321 53.740 54.000 0.102 0.000 0.876 48 D CB 0.510 41.362 40.800 0.087 0.000 1.161 48 D HN 0.259 nan 8.370 nan 0.000 0.478 49 I N 3.174 123.799 120.570 0.091 0.000 2.252 49 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 49 I C 2.571 178.726 176.117 0.063 0.000 1.102 49 I CA 0.907 62.255 61.300 0.080 0.000 1.385 49 I CB -1.553 36.493 38.000 0.078 0.000 1.064 49 I HN 0.496 nan 8.210 nan 0.000 0.414 50 S N 1.007 116.741 115.700 0.056 0.000 2.387 50 S HA -0.233 4.237 4.470 -0.000 0.000 0.230 50 S C 1.536 176.177 174.600 0.067 0.000 1.035 50 S CA 1.746 59.974 58.200 0.048 0.000 1.014 50 S CB -0.479 62.742 63.200 0.037 0.000 0.836 50 S HN 0.380 nan 8.310 nan 0.000 0.466 51 D N 0.648 121.089 120.400 0.070 0.000 2.234 51 D HA 0.100 4.740 4.640 -0.000 0.000 0.205 51 D C 1.802 178.174 176.300 0.119 0.000 0.962 51 D CA 0.787 54.833 54.000 0.076 0.000 0.855 51 D CB -0.338 40.503 40.800 0.069 0.000 0.951 51 D HN 0.497 nan 8.370 nan 0.000 0.500 52 M N 0.239 119.900 119.600 0.101 0.000 2.077 52 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 52 M C 1.898 178.254 176.300 0.094 0.000 1.070 52 M CA 1.433 56.789 55.300 0.094 0.000 1.125 52 M CB 0.031 32.681 32.600 0.083 0.000 1.339 52 M HN -0.134 nan 8.290 nan 0.000 0.409 53 Q N -1.058 118.791 119.800 0.082 0.000 2.152 53 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 53 Q C 1.890 177.944 176.000 0.090 0.000 0.985 53 Q CA 2.292 58.133 55.803 0.064 0.000 0.863 53 Q CB -0.531 28.232 28.738 0.041 0.000 0.904 53 Q HN 0.718 nan 8.270 nan 0.000 0.422 54 H N 0.201 119.283 119.070 0.019 0.000 2.389 54 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 54 H C 1.740 177.084 175.328 0.025 0.000 1.081 54 H CA 1.334 57.394 56.048 0.020 0.000 1.345 54 H CB 0.070 29.844 29.762 0.021 0.000 1.393 54 H HN 0.156 nan 8.280 nan 0.000 0.520 55 I N 0.407 121.062 120.570 0.141 0.000 2.676 55 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 55 I C 1.975 178.104 176.117 0.021 0.000 1.194 55 I CA 0.965 62.308 61.300 0.073 0.000 1.473 55 I CB -0.222 37.832 38.000 0.091 0.000 1.096 55 I HN 0.454 nan 8.210 nan 0.000 0.443 56 E N 0.761 120.972 120.200 0.018 0.000 2.047 56 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 56 E C 2.272 178.854 176.600 -0.031 0.000 0.987 56 E CA 0.951 57.353 56.400 0.003 0.000 0.799 56 E CB -0.062 29.642 29.700 0.007 0.000 0.752 56 E HN 0.353 nan 8.360 nan 0.000 0.449 57 R N 0.761 121.222 120.500 -0.066 0.000 2.080 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 57 R C 2.537 178.770 176.300 -0.111 0.000 1.137 57 R CA 1.238 57.278 56.100 -0.100 0.000 0.943 57 R CB -0.325 29.887 30.300 -0.146 0.000 0.846 57 R HN 0.143 nan 8.270 nan 0.000 0.431 58 L N 0.604 121.737 121.223 -0.150 0.000 2.043 58 L HA -0.267 4.072 4.340 -0.000 0.000 0.212 58 L C 2.484 179.354 176.870 0.001 0.000 1.075 58 L CA 1.394 56.200 54.840 -0.057 0.000 0.752 58 L CB -0.532 41.541 42.059 0.023 0.000 0.891 58 L HN 0.313 nan 8.230 nan 0.000 0.432 59 L N -0.474 120.757 121.223 0.012 0.000 2.046 59 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 59 L C 2.688 179.530 176.870 -0.046 0.000 1.077 59 L CA 1.370 56.214 54.840 0.008 0.000 0.747 59 L CB -0.411 41.665 42.059 0.027 0.000 0.896 59 L HN 0.209 nan 8.230 nan 0.000 0.432 60 K N -0.225 120.142 120.400 -0.054 0.000 2.057 60 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 60 K C 1.745 178.284 176.600 -0.101 0.000 1.049 60 K CA 1.872 58.117 56.287 -0.070 0.000 0.931 60 K CB -0.214 32.250 32.500 -0.060 0.000 0.714 60 K HN 0.204 nan 8.250 nan 0.000 0.440 61 D N 0.883 121.219 120.400 -0.106 0.000 2.117 61 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 61 D C 1.744 177.928 176.300 -0.193 0.000 0.987 61 D CA 0.582 54.499 54.000 -0.138 0.000 0.829 61 D CB 0.046 40.780 40.800 -0.110 0.000 0.961 61 D HN -0.018 nan 8.370 nan 0.000 0.460 62 L N 0.187 121.292 121.223 -0.196 0.000 2.187 62 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 62 L C 1.916 178.660 176.870 -0.211 0.000 1.100 62 L CA 1.129 55.811 54.840 -0.263 0.000 0.765 62 L CB -0.328 41.557 42.059 -0.289 0.000 0.904 62 L HN 0.100 nan 8.230 nan 0.000 0.437 63 V N -0.950 118.864 119.914 -0.166 0.000 2.446 63 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 63 V C 2.549 178.524 176.094 -0.199 0.000 1.039 63 V CA 1.745 63.958 62.300 -0.145 0.000 1.045 63 V CB -0.265 31.499 31.823 -0.098 0.000 0.681 63 V HN 0.404 nan 8.190 nan 0.000 0.459 64 T N -0.317 114.094 114.554 -0.238 0.000 2.684 64 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 64 T C 1.809 176.085 174.700 -0.706 0.000 1.036 64 T CA 1.992 63.885 62.100 -0.345 0.000 1.148 64 T CB -0.191 68.504 68.868 -0.290 0.000 0.863 64 T HN 0.480 nan 8.240 nan 0.000 0.436 65 E N 0.441 120.243 120.200 -0.662 0.000 2.478 65 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 65 E C 1.888 178.231 176.600 -0.429 0.000 1.046 65 E CA 0.346 56.282 56.400 -0.773 0.000 0.870 65 E CB -0.011 29.451 29.700 -0.396 0.000 0.818 65 E HN 0.358 nan 8.360 nan 0.000 0.527 66 N N -0.636 117.883 118.700 -0.302 0.000 2.395 66 N HA 0.029 4.769 4.740 -0.000 0.000 0.175 66 N C 1.435 176.888 175.510 -0.095 0.000 1.029 66 N CA 0.959 53.914 53.050 -0.157 0.000 0.897 66 N CB 0.030 38.446 38.487 -0.120 0.000 0.991 66 N HN 0.154 nan 8.380 nan 0.000 0.441 67 A N -0.137 122.609 122.820 -0.123 0.000 1.930 67 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 67 A C 0.029 177.681 177.584 0.114 0.000 1.175 67 A CA 0.496 52.523 52.037 -0.016 0.000 0.627 67 A CB -0.892 18.096 19.000 -0.021 0.000 0.815 67 A HN 0.331 nan 8.150 nan 0.000 0.443 68 Y N 1.834 122.114 120.300 -0.033 0.000 2.944 68 Y HA -0.011 4.539 4.550 -0.000 0.000 0.340 68 Y C 0.459 176.341 175.900 -0.030 0.000 1.275 68 Y CA 0.331 58.412 58.100 -0.031 0.000 1.590 68 Y CB -0.588 37.850 38.460 -0.036 0.000 1.218 68 Y HN 0.469 nan 8.280 nan 0.000 0.576 69 D N 1.023 121.493 120.400 0.115 0.000 2.713 69 D HA -0.219 4.421 4.640 -0.000 0.000 0.231 69 D C 1.098 177.423 176.300 0.041 0.000 1.173 69 D CA 1.137 55.163 54.000 0.044 0.000 0.628 69 D CB -1.110 39.702 40.800 0.019 0.000 1.033 69 D HN 0.875 nan 8.370 nan 0.000 0.419 70 A N 0.011 122.836 122.820 0.007 0.000 5.578 70 A HA -0.443 3.877 4.320 -0.000 0.000 0.312 70 A C 1.586 179.179 177.584 0.016 0.000 1.861 70 A CA 2.053 54.095 52.037 0.008 0.000 0.719 70 A CB -1.457 17.547 19.000 0.007 0.000 1.323 70 A HN 0.366 nan 8.150 nan 0.000 0.387 71 E N -0.155 120.055 120.200 0.017 0.000 2.312 71 E HA -0.237 4.113 4.350 -0.000 0.000 0.209 71 E C 0.725 177.350 176.600 0.043 0.000 1.047 71 E CA 1.626 58.041 56.400 0.025 0.000 0.840 71 E CB -0.118 29.594 29.700 0.020 0.000 0.738 71 E HN 0.486 nan 8.360 nan 0.000 0.478 72 E N -0.855 119.368 120.200 0.039 0.000 2.869 72 E HA 0.272 4.622 4.350 -0.000 0.000 0.207 72 E C -0.653 175.982 176.600 0.059 0.000 0.986 72 E CA -0.097 56.334 56.400 0.051 0.000 1.131 72 E CB 0.886 30.597 29.700 0.019 0.000 1.098 72 E HN 0.144 nan 8.360 nan 0.000 0.459 73 A N 0.733 123.589 122.820 0.061 0.000 2.304 73 A HA 0.442 4.762 4.320 -0.000 0.000 0.271 73 A C 0.383 178.029 177.584 0.102 0.000 1.091 73 A CA -0.461 51.604 52.037 0.047 0.000 0.812 73 A CB 0.388 19.398 19.000 0.016 0.000 1.056 73 A HN 0.308 nan 8.150 nan 0.000 0.489 74 L N 2.012 123.285 121.223 0.083 0.000 2.559 74 L HA 0.071 4.411 4.340 -0.000 0.000 0.274 74 L C 0.619 177.486 176.870 -0.006 0.000 1.205 74 L CA 0.269 55.194 54.840 0.141 0.000 0.907 74 L CB 0.059 42.150 42.059 0.054 0.000 1.153 74 L HN 0.667 nan 8.230 nan 0.000 0.490 75 E N 4.744 124.819 120.200 -0.209 0.000 2.227 75 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 75 E C -1.730 174.588 176.600 -0.471 0.000 0.990 75 E CA -1.817 54.248 56.400 -0.558 0.000 0.856 75 E CB 1.494 30.454 29.700 -1.234 0.000 1.159 75 E HN 0.280 nan 8.360 nan 0.000 0.401 76 P HA -0.188 nan 4.420 nan 0.000 0.216 76 P C 1.365 178.166 177.300 -0.831 0.000 1.153 76 P CA 1.828 64.603 63.100 -0.541 0.000 0.858 76 P CB 0.172 31.531 31.700 -0.568 0.000 0.789 77 S N -2.345 112.744 115.700 -1.018 0.000 2.419 77 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 77 S C 1.736 176.295 174.600 -0.068 0.000 1.016 77 S CA 1.145 58.951 58.200 -0.657 0.000 0.974 77 S CB -1.601 61.371 63.200 -0.379 0.000 0.786 77 S HN 0.073 nan 8.310 nan 0.000 0.492 78 Y N 1.799 122.025 120.300 -0.123 0.000 2.184 78 Y HA 0.247 4.797 4.550 -0.000 0.000 0.290 78 Y C 2.323 178.228 175.900 0.008 0.000 1.129 78 Y CA -0.596 57.480 58.100 -0.040 0.000 1.144 78 Y CB -1.059 37.363 38.460 -0.062 0.000 0.995 78 Y HN 0.244 nan 8.280 nan 0.000 0.513 79 I N -1.093 119.565 120.570 0.147 0.000 2.226 79 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 79 I C 2.349 178.578 176.117 0.185 0.000 1.100 79 I CA 1.609 62.997 61.300 0.147 0.000 1.374 79 I CB -0.587 37.465 38.000 0.085 0.000 1.057 79 I HN 0.089 nan 8.210 nan 0.000 0.413 80 F N 2.131 122.102 119.950 0.035 0.000 2.031 80 F HA -0.292 4.235 4.527 -0.000 0.000 0.295 80 F C 2.585 178.447 175.800 0.104 0.000 1.133 80 F CA 2.089 60.144 58.000 0.092 0.000 1.188 80 F CB -0.158 38.952 39.000 0.183 0.000 0.974 80 F HN -0.068 nan 8.300 nan 0.000 0.473 81 E N -0.492 119.713 120.200 0.007 0.000 2.171 81 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 81 E C 1.956 178.500 176.600 -0.094 0.000 0.997 81 E CA 1.803 58.154 56.400 -0.082 0.000 0.810 81 E CB -0.732 29.047 29.700 0.132 0.000 0.738 81 E HN 0.655 nan 8.360 nan 0.000 0.467 82 Y N 0.447 120.683 120.300 -0.107 0.000 2.089 82 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 82 Y C 1.874 177.695 175.900 -0.133 0.000 1.139 82 Y CA 1.847 59.895 58.100 -0.088 0.000 1.123 82 Y CB -0.614 37.817 38.460 -0.047 0.000 0.980 82 Y HN 0.040 nan 8.280 nan 0.000 0.493 83 L N -0.003 121.036 121.223 -0.307 0.000 2.013 83 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 83 L C 2.804 179.421 176.870 -0.422 0.000 1.073 83 L CA 1.458 56.060 54.840 -0.396 0.000 0.753 83 L CB -1.182 40.758 42.059 -0.199 0.000 0.890 83 L HN 0.399 nan 8.230 nan 0.000 0.432 84 A N -0.471 122.018 122.820 -0.552 0.000 1.892 84 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 84 A C 2.339 179.768 177.584 -0.258 0.000 1.188 84 A CA 2.576 54.322 52.037 -0.484 0.000 0.631 84 A CB -1.044 17.542 19.000 -0.691 0.000 0.822 84 A HN 0.431 nan 8.150 nan 0.000 0.447 85 T N -0.255 114.153 114.554 -0.242 0.000 2.720 85 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 85 T C 1.891 176.512 174.700 -0.132 0.000 1.037 85 T CA 1.707 63.730 62.100 -0.130 0.000 1.144 85 T CB -0.485 68.325 68.868 -0.097 0.000 0.864 85 T HN 0.215 nan 8.240 nan 0.000 0.444 86 V N 1.654 121.403 119.914 -0.275 0.000 2.307 86 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 86 V C 2.606 178.607 176.094 -0.155 0.000 1.045 86 V CA 1.281 63.432 62.300 -0.247 0.000 1.024 86 V CB -0.637 30.950 31.823 -0.393 0.000 0.651 86 V HN 0.403 nan 8.190 nan 0.000 0.449 87 M N -0.769 118.735 119.600 -0.160 0.000 2.080 87 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 87 M C 2.269 178.530 176.300 -0.065 0.000 1.068 87 M CA 1.946 57.175 55.300 -0.118 0.000 1.109 87 M CB -1.321 31.197 32.600 -0.135 0.000 1.342 87 M HN 0.492 nan 8.290 nan 0.000 0.405 88 Y N 0.963 121.179 120.300 -0.140 0.000 2.293 88 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 88 Y C 2.435 178.284 175.900 -0.085 0.000 1.137 88 Y CA 1.515 59.554 58.100 -0.102 0.000 1.202 88 Y CB 0.030 38.438 38.460 -0.086 0.000 0.990 88 Y HN 0.341 nan 8.280 nan 0.000 0.537 89 Q N -0.582 119.170 119.800 -0.081 0.000 2.083 89 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 89 Q C 2.208 178.110 176.000 -0.164 0.000 0.969 89 Q CA 0.857 56.585 55.803 -0.126 0.000 0.838 89 Q CB -0.014 28.694 28.738 -0.049 0.000 0.900 89 Q HN 0.305 nan 8.270 nan 0.000 0.436 90 R N 1.150 121.566 120.500 -0.140 0.000 2.092 90 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 90 R C 1.066 177.270 176.300 -0.160 0.000 1.119 90 R CA 0.736 56.760 56.100 -0.127 0.000 0.970 90 R CB -0.587 29.650 30.300 -0.105 0.000 0.864 90 R HN 0.157 nan 8.270 nan 0.000 0.440 91 R N 1.783 122.155 120.500 -0.213 0.000 2.824 91 R HA 0.030 4.370 4.340 -0.000 0.000 0.240 91 R C 0.158 176.301 176.300 -0.261 0.000 1.548 91 R CA 0.473 56.433 56.100 -0.233 0.000 1.119 91 R CB -0.258 29.897 30.300 -0.241 0.000 1.189 91 R HN -0.105 nan 8.270 nan 0.000 0.596 92 M N 2.353 121.899 119.600 -0.090 0.000 2.756 92 M HA 0.164 4.644 4.480 -0.000 0.000 0.320 92 M C -0.257 176.022 176.300 -0.034 0.000 1.245 92 M CA 0.211 55.474 55.300 -0.062 0.000 0.972 92 M CB -0.766 31.809 32.600 -0.041 0.000 1.327 92 M HN 0.782 nan 8.290 nan 0.000 0.505 93 N N 1.644 120.317 118.700 -0.045 0.000 2.700 93 N HA 0.193 4.933 4.740 -0.000 0.000 0.242 93 N C -2.923 172.567 175.510 -0.033 0.000 1.541 93 N CA -0.909 52.132 53.050 -0.015 0.000 0.764 93 N CB 1.917 40.392 38.487 -0.020 0.000 1.319 93 N HN -0.038 nan 8.380 nan 0.000 0.518 94 P HA 0.076 nan 4.420 nan 0.000 0.272 94 P C -0.501 176.789 177.300 -0.016 0.000 1.240 94 P CA -0.226 62.824 63.100 -0.083 0.000 0.791 94 P CB 1.547 33.128 31.700 -0.198 0.000 0.978 95 L N 1.708 122.902 121.223 -0.049 0.000 2.272 95 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 95 L C 0.863 177.755 176.870 0.036 0.000 1.045 95 L CA -0.568 54.273 54.840 0.000 0.000 0.842 95 L CB 0.225 42.264 42.059 -0.034 0.000 1.224 95 L HN 0.483 nan 8.230 nan 0.000 0.430 96 W N 5.348 126.625 121.300 -0.038 0.000 1.265 96 W HA 0.019 4.679 4.660 -0.000 0.000 0.544 96 W C -0.428 176.084 176.519 -0.011 0.000 0.608 96 W CA 0.212 57.545 57.345 -0.021 0.000 2.428 96 W CB -0.315 29.138 29.460 -0.011 0.000 1.367 96 W HN 0.652 nan 8.180 nan 0.000 0.180 97 N N 1.024 119.764 118.700 0.066 0.000 3.102 97 N HA 0.757 5.497 4.740 -0.000 0.000 0.299 97 N C -1.393 174.092 175.510 -0.042 0.000 1.482 97 N CA -0.770 52.316 53.050 0.060 0.000 0.785 97 N CB 1.327 39.836 38.487 0.036 0.000 1.680 97 N HN -0.027 nan 8.380 nan 0.000 0.594 98 A N 0.236 123.024 122.820 -0.054 0.000 2.459 98 A HA 0.782 5.102 4.320 -0.000 0.000 0.296 98 A C -1.531 175.950 177.584 -0.171 0.000 1.039 98 A CA -0.376 51.548 52.037 -0.187 0.000 0.698 98 A CB 0.559 19.556 19.000 -0.005 0.000 1.261 98 A HN 0.545 nan 8.150 nan 0.000 0.405 99 I N 1.928 122.301 120.570 -0.327 0.000 2.769 99 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 99 I C -0.939 175.125 176.117 -0.088 0.000 1.128 99 I CA -0.616 60.606 61.300 -0.131 0.000 1.031 99 I CB 2.404 40.361 38.000 -0.071 0.000 1.235 99 I HN 0.513 nan 8.210 nan 0.000 0.423 100 I N 4.854 125.456 120.570 0.054 0.000 2.447 100 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 100 I C -0.867 175.335 176.117 0.143 0.000 1.023 100 I CA -0.885 60.479 61.300 0.108 0.000 1.083 100 I CB 2.239 40.313 38.000 0.123 0.000 1.245 100 I HN 0.139 nan 8.210 nan 0.000 0.434 101 V N 5.652 125.681 119.914 0.193 0.000 2.350 101 V HA 0.618 4.738 4.120 -0.000 0.000 0.276 101 V C 0.337 176.581 176.094 0.250 0.000 1.028 101 V CA -0.395 62.063 62.300 0.264 0.000 0.860 101 V CB 1.245 33.334 31.823 0.444 0.000 0.990 101 V HN 0.809 nan 8.190 nan 0.000 0.453 102 A N 3.981 126.920 122.820 0.199 0.000 2.331 102 A HA 1.017 5.337 4.320 -0.000 0.000 0.320 102 A C 0.207 177.895 177.584 0.174 0.000 1.138 102 A CA 0.106 52.244 52.037 0.168 0.000 0.790 102 A CB 1.617 20.683 19.000 0.111 0.000 1.206 102 A HN 1.269 nan 8.150 nan 0.000 0.470 103 G N -0.208 108.703 108.800 0.185 0.000 2.441 103 G HA2 0.561 4.521 3.960 -0.000 0.000 0.294 103 G HA3 0.561 4.521 3.960 -0.000 0.000 0.294 103 G C -1.428 173.527 174.900 0.091 0.000 1.393 103 G CA -0.006 45.160 45.100 0.111 0.000 0.796 103 G HN 1.087 nan 8.290 nan 0.000 0.494 104 V N 0.216 120.145 119.914 0.025 0.000 3.182 104 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 104 V C 1.443 177.514 176.094 -0.038 0.000 1.221 104 V CA 0.180 62.479 62.300 -0.001 0.000 1.060 104 V CB 1.663 33.471 31.823 -0.024 0.000 1.164 104 V HN 1.412 nan 8.190 nan 0.000 0.466 105 N N 1.108 119.790 118.700 -0.029 0.000 2.178 105 N HA -0.302 4.438 4.740 -0.000 0.000 0.229 105 N C 1.002 176.502 175.510 -0.017 0.000 1.390 105 N CA 2.630 55.670 53.050 -0.017 0.000 0.820 105 N CB -1.203 37.278 38.487 -0.011 0.000 1.303 105 N HN 2.005 nan 8.380 nan 0.000 0.628 106 G N -2.265 106.521 108.800 -0.023 0.000 2.194 106 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 106 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 106 G C -0.432 174.449 174.900 -0.032 0.000 0.987 106 G CA 0.204 45.289 45.100 -0.026 0.000 0.635 106 G HN 0.635 nan 8.290 nan 0.000 0.520 107 D N 1.372 121.759 120.400 -0.022 0.000 2.399 107 D HA 0.486 5.126 4.640 -0.000 0.000 0.241 107 D C 0.933 177.225 176.300 -0.014 0.000 1.133 107 D CA 0.282 54.271 54.000 -0.019 0.000 0.890 107 D CB 0.603 41.403 40.800 0.001 0.000 1.201 107 D HN 0.443 nan 8.370 nan 0.000 0.432 108 Q N 0.667 120.442 119.800 -0.041 0.000 2.340 108 Q HA 0.469 4.809 4.340 -0.000 0.000 0.249 108 Q C -0.810 175.200 176.000 0.017 0.000 0.957 108 Q CA -0.086 55.687 55.803 -0.049 0.000 0.882 108 Q CB 0.789 29.454 28.738 -0.122 0.000 1.235 108 Q HN 0.403 nan 8.270 nan 0.000 0.439 109 F N 2.303 122.193 119.950 -0.100 0.000 2.547 109 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 109 F C -1.821 173.919 175.800 -0.101 0.000 1.121 109 F CA -1.103 56.834 58.000 -0.105 0.000 0.911 109 F CB 1.159 40.096 39.000 -0.104 0.000 1.179 109 F HN 0.473 nan 8.300 nan 0.000 0.443 110 L N 6.641 127.395 121.223 -0.781 0.000 2.614 110 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 110 L C -1.458 174.988 176.870 -0.706 0.000 0.940 110 L CA -0.185 54.376 54.840 -0.464 0.000 0.903 110 L CB 1.683 43.609 42.059 -0.221 0.000 1.306 110 L HN 0.792 nan 8.230 nan 0.000 0.410 111 R N 2.918 123.062 120.500 -0.593 0.000 2.680 111 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 111 R C -2.167 173.980 176.300 -0.255 0.000 1.026 111 R CA -0.665 55.060 56.100 -0.624 0.000 0.889 111 R CB 1.671 31.202 30.300 -1.283 0.000 1.241 111 R HN 0.590 nan 8.270 nan 0.000 0.463 112 Y N 2.797 122.919 120.300 -0.297 0.000 2.468 112 Y HA 0.743 5.293 4.550 -0.000 0.000 0.342 112 Y C -1.613 174.245 175.900 -0.070 0.000 1.021 112 Y CA -0.663 57.324 58.100 -0.189 0.000 1.079 112 Y CB 2.042 40.221 38.460 -0.468 0.000 1.226 112 Y HN 0.407 nan 8.280 nan 0.000 0.460 113 V N 5.491 125.126 119.914 -0.464 0.000 3.087 113 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 113 V C -1.916 173.767 176.094 -0.684 0.000 1.187 113 V CA -0.374 61.721 62.300 -0.341 0.000 0.999 113 V CB 2.084 33.819 31.823 -0.148 0.000 1.049 113 V HN 1.097 nan 8.190 nan 0.000 0.431 114 N N 3.209 121.674 118.700 -0.393 0.000 3.157 114 N HA 0.354 5.094 4.740 -0.000 0.000 0.291 114 N C 0.651 176.053 175.510 -0.180 0.000 1.515 114 N CA -0.301 52.560 53.050 -0.315 0.000 0.807 114 N CB 0.851 39.212 38.487 -0.211 0.000 1.672 114 N HN 0.921 nan 8.380 nan 0.000 0.592 115 L N -2.201 118.905 121.223 -0.195 0.000 2.456 115 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 115 L C 0.417 177.163 176.870 -0.207 0.000 1.142 115 L CA 1.470 56.164 54.840 -0.243 0.000 0.796 115 L CB -0.501 41.293 42.059 -0.442 0.000 0.920 115 L HN 0.490 nan 8.230 nan 0.000 0.446 116 L N -0.116 121.035 121.223 -0.120 0.000 2.664 116 L HA 0.406 4.746 4.340 -0.000 0.000 0.233 116 L C 1.569 178.477 176.870 0.064 0.000 1.113 116 L CA 0.430 55.236 54.840 -0.056 0.000 0.896 116 L CB 0.182 42.230 42.059 -0.019 0.000 1.163 116 L HN 0.508 nan 8.230 nan 0.000 0.497 117 G N 0.546 109.376 108.800 0.050 0.000 2.141 117 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 117 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 117 G C 0.211 175.169 174.900 0.096 0.000 0.982 117 G CA 0.003 45.179 45.100 0.126 0.000 0.662 117 G HN 0.069 nan 8.290 nan 0.000 0.527 118 V N 1.942 121.921 119.914 0.107 0.000 2.555 118 V HA 0.607 4.727 4.120 -0.000 0.000 0.286 118 V C 0.978 177.163 176.094 0.151 0.000 1.044 118 V CA 0.898 63.297 62.300 0.164 0.000 1.026 118 V CB 1.293 33.266 31.823 0.251 0.000 0.981 118 V HN 0.917 nan 8.190 nan 0.000 0.480 119 T N 2.970 117.627 114.554 0.172 0.000 2.900 119 T HA 0.842 5.192 4.350 -0.000 0.000 0.295 119 T C -1.070 173.748 174.700 0.196 0.000 1.044 119 T CA -0.649 61.546 62.100 0.158 0.000 0.995 119 T CB 1.941 70.978 68.868 0.283 0.000 1.072 119 T HN 0.750 nan 8.240 nan 0.000 0.473 120 Y N -1.467 118.943 120.300 0.183 0.000 2.677 120 Y HA 0.822 5.372 4.550 -0.000 0.000 0.334 120 Y C -0.791 175.076 175.900 -0.054 0.000 1.196 120 Y CA -1.254 56.863 58.100 0.029 0.000 1.059 120 Y CB 1.025 39.470 38.460 -0.026 0.000 1.315 120 Y HN 0.843 nan 8.280 nan 0.000 0.455 121 S N 0.979 116.737 115.700 0.097 0.000 2.549 121 S HA 0.861 5.331 4.470 -0.000 0.000 0.280 121 S C -1.363 173.221 174.600 -0.026 0.000 1.109 121 S CA 0.057 58.224 58.200 -0.054 0.000 0.905 121 S CB 1.685 64.756 63.200 -0.215 0.000 1.081 121 S HN 1.299 nan 8.310 nan 0.000 0.477 122 S N 2.595 118.263 115.700 -0.054 0.000 2.567 122 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 122 S C -2.611 171.955 174.600 -0.058 0.000 1.152 122 S CA -0.989 57.182 58.200 -0.049 0.000 0.835 122 S CB 1.286 64.465 63.200 -0.034 0.000 1.115 122 S HN 0.416 nan 8.310 nan 0.000 0.459 123 P HA 0.047 nan 4.420 nan 0.000 0.223 123 P C 0.185 177.474 177.300 -0.018 0.000 1.144 123 P CA 1.305 64.383 63.100 -0.036 0.000 0.783 123 P CB -0.076 31.609 31.700 -0.024 0.000 0.771 124 T N -3.543 111.000 114.554 -0.017 0.000 2.900 124 T HA 0.727 5.077 4.350 -0.000 0.000 0.303 124 T C -1.010 173.689 174.700 -0.003 0.000 1.142 124 T CA -0.850 61.248 62.100 -0.003 0.000 1.007 124 T CB 1.571 70.438 68.868 -0.001 0.000 1.156 124 T HN -0.213 nan 8.240 nan 0.000 0.490 125 L N 0.535 121.767 121.223 0.015 0.000 2.582 125 L HA 0.887 5.227 4.340 -0.000 0.000 0.257 125 L C -0.796 176.104 176.870 0.050 0.000 0.974 125 L CA -1.049 53.811 54.840 0.034 0.000 0.851 125 L CB 2.204 44.299 42.059 0.059 0.000 1.424 125 L HN 1.238 nan 8.230 nan 0.000 0.412 126 A N 0.347 123.199 122.820 0.053 0.000 2.601 126 A HA 0.837 5.157 4.320 -0.000 0.000 0.291 126 A C -0.853 176.781 177.584 0.084 0.000 1.075 126 A CA -0.121 51.959 52.037 0.072 0.000 0.671 126 A CB 1.938 20.961 19.000 0.038 0.000 1.277 126 A HN 0.660 nan 8.150 nan 0.000 0.417 127 T N -1.527 113.101 114.554 0.124 0.000 2.940 127 T HA 0.797 5.147 4.350 -0.000 0.000 0.288 127 T C 1.037 175.777 174.700 0.066 0.000 1.045 127 T CA 0.668 62.858 62.100 0.150 0.000 1.018 127 T CB 1.040 70.047 68.868 0.231 0.000 1.151 127 T HN 2.719 nan 8.240 nan 0.000 0.529 128 G N 0.876 109.691 108.800 0.026 0.000 2.627 128 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.312 128 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.312 128 G C 0.475 175.318 174.900 -0.095 0.000 1.299 128 G CA 0.754 45.827 45.100 -0.046 0.000 0.989 128 G HN 0.774 nan 8.290 nan 0.000 0.547 129 F N 2.026 122.045 119.950 0.115 0.000 2.192 129 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 129 F C 3.018 178.867 175.800 0.081 0.000 1.079 129 F CA 2.218 60.318 58.000 0.166 0.000 1.303 129 F CB -0.811 38.277 39.000 0.146 0.000 1.024 129 F HN 0.550 nan 8.300 nan 0.000 0.494 130 G N -0.557 108.365 108.800 0.204 0.000 2.485 130 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 130 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 130 G C 1.880 176.800 174.900 0.033 0.000 1.115 130 G CA 0.878 46.044 45.100 0.109 0.000 0.751 130 G HN 0.486 nan 8.290 nan 0.000 0.567 131 A N 0.537 123.313 122.820 -0.073 0.000 1.898 131 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 131 A C 2.065 179.548 177.584 -0.170 0.000 1.181 131 A CA 1.796 53.718 52.037 -0.193 0.000 0.620 131 A CB -0.596 18.182 19.000 -0.371 0.000 0.819 131 A HN 0.538 nan 8.150 nan 0.000 0.442 132 H N -1.067 118.033 119.070 0.051 0.000 2.363 132 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 132 H C 2.139 177.509 175.328 0.069 0.000 1.074 132 H CA 1.758 57.842 56.048 0.059 0.000 1.354 132 H CB -0.089 29.731 29.762 0.097 0.000 1.397 132 H HN 0.406 nan 8.280 nan 0.000 0.516 133 M N -0.522 119.210 119.600 0.220 0.000 2.556 133 M HA 0.188 4.668 4.480 -0.000 0.000 0.264 133 M C 2.568 178.915 176.300 0.079 0.000 1.163 133 M CA 0.760 56.144 55.300 0.141 0.000 1.186 133 M CB 0.179 32.868 32.600 0.149 0.000 1.321 133 M HN 0.281 nan 8.290 nan 0.000 0.485 134 A N 1.347 124.207 122.820 0.067 0.000 1.855 134 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 134 A C 1.879 179.475 177.584 0.020 0.000 1.191 134 A CA 1.752 53.809 52.037 0.033 0.000 0.613 134 A CB -0.845 18.172 19.000 0.028 0.000 0.829 134 A HN 0.405 nan 8.150 nan 0.000 0.442 135 N N 0.269 118.976 118.700 0.013 0.000 2.060 135 N HA -0.128 4.612 4.740 -0.000 0.000 0.195 135 N C -0.753 174.759 175.510 0.002 0.000 1.028 135 N CA 2.009 55.058 53.050 -0.002 0.000 0.861 135 N CB -1.636 36.837 38.487 -0.024 0.000 1.029 135 N HN 0.302 nan 8.380 nan 0.000 0.428 136 P HA -0.092 nan 4.420 nan 0.000 0.216 136 P C 1.584 178.889 177.300 0.009 0.000 1.150 136 P CA 0.935 64.043 63.100 0.013 0.000 0.837 136 P CB 0.055 31.771 31.700 0.027 0.000 0.786 137 L N -1.660 119.570 121.223 0.012 0.000 2.007 137 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 137 L C 2.460 179.332 176.870 0.004 0.000 1.073 137 L CA 1.256 56.101 54.840 0.008 0.000 0.744 137 L CB -1.188 40.876 42.059 0.008 0.000 0.898 137 L HN -0.070 nan 8.230 nan 0.000 0.435 138 L N -0.268 120.958 121.223 0.004 0.000 2.129 138 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 138 L C 2.714 179.587 176.870 0.004 0.000 1.087 138 L CA 1.334 56.177 54.840 0.005 0.000 0.757 138 L CB -0.573 41.491 42.059 0.008 0.000 0.896 138 L HN 0.263 nan 8.230 nan 0.000 0.434 139 R N 0.228 120.728 120.500 -0.000 0.000 2.189 139 R HA -0.063 4.277 4.340 -0.000 0.000 0.218 139 R C 1.015 177.314 176.300 -0.003 0.000 1.074 139 R CA 0.495 56.593 56.100 -0.004 0.000 0.991 139 R CB -0.066 30.227 30.300 -0.010 0.000 0.883 139 R HN 0.261 nan 8.270 nan 0.000 0.457 140 K N 1.308 121.708 120.400 -0.001 0.000 3.233 140 K HA 0.118 4.437 4.320 -0.000 0.000 0.283 140 K C -0.219 176.381 176.600 0.000 0.000 1.209 140 K CA 0.259 56.545 56.287 -0.001 0.000 1.197 140 K CB -0.124 32.375 32.500 -0.001 0.000 1.431 140 K HN 0.141 nan 8.250 nan 0.000 0.326 145 K N 0.813 121.232 120.400 0.031 0.000 2.404 145 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 145 K C 0.088 176.710 176.600 0.037 0.000 1.023 145 K CA 0.580 56.884 56.287 0.029 0.000 1.094 145 K CB 0.519 33.031 32.500 0.019 0.000 0.841 145 K HN 0.144 nan 8.250 nan 0.000 0.523 146 T N 1.874 116.463 114.554 0.058 0.000 2.799 146 T HA 0.152 4.502 4.350 -0.000 0.000 0.286 146 T C 0.219 174.972 174.700 0.088 0.000 0.973 146 T CA -0.631 61.509 62.100 0.066 0.000 1.035 146 T CB 1.590 70.509 68.868 0.084 0.000 0.932 146 T HN 0.204 nan 8.240 nan 0.000 0.469 147 T N -0.571 113.998 114.554 0.026 0.000 2.927 147 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 147 T C 1.604 176.196 174.700 -0.180 0.000 0.998 147 T CA -0.880 61.211 62.100 -0.015 0.000 1.019 147 T CB 0.792 69.647 68.868 -0.022 0.000 1.061 147 T HN 0.175 nan 8.240 nan 0.000 0.518 148 V N 1.642 121.371 119.914 -0.309 0.000 2.287 148 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 148 V C 2.898 178.808 176.094 -0.308 0.000 1.053 148 V CA 1.878 63.833 62.300 -0.575 0.000 1.027 148 V CB -1.338 30.262 31.823 -0.372 0.000 0.646 148 V HN 0.807 nan 8.190 nan 0.000 0.447 149 Q N 0.206 119.906 119.800 -0.167 0.000 2.002 149 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 149 Q C 2.294 178.239 176.000 -0.091 0.000 0.988 149 Q CA 2.125 57.867 55.803 -0.102 0.000 0.843 149 Q CB -1.020 27.681 28.738 -0.060 0.000 0.908 149 Q HN 0.512 nan 8.270 nan 0.000 0.420 150 V N 0.919 120.784 119.914 -0.081 0.000 2.231 150 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 150 V C 2.187 178.243 176.094 -0.064 0.000 1.054 150 V CA 2.063 64.330 62.300 -0.054 0.000 1.015 150 V CB -1.382 30.420 31.823 -0.035 0.000 0.638 150 V HN 0.495 nan 8.190 nan 0.000 0.444 151 A N -0.748 122.011 122.820 -0.102 0.000 1.873 151 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 151 A C 2.287 179.821 177.584 -0.082 0.000 1.193 151 A CA 2.334 54.317 52.037 -0.091 0.000 0.629 151 A CB -0.728 18.177 19.000 -0.158 0.000 0.826 151 A HN 0.635 nan 8.150 nan 0.000 0.447 152 E N -0.650 119.476 120.200 -0.122 0.000 2.070 152 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 152 E C 2.088 178.671 176.600 -0.030 0.000 1.004 152 E CA 1.543 57.901 56.400 -0.070 0.000 0.805 152 E CB -0.162 29.490 29.700 -0.080 0.000 0.744 152 E HN 0.771 nan 8.360 nan 0.000 0.451 153 E N -0.078 120.101 120.200 -0.035 0.000 2.049 153 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 153 E C 1.962 178.554 176.600 -0.013 0.000 1.007 153 E CA 1.279 57.670 56.400 -0.016 0.000 0.809 153 E CB -0.199 29.490 29.700 -0.018 0.000 0.749 153 E HN 0.310 nan 8.360 nan 0.000 0.450 154 A N 1.494 124.303 122.820 -0.018 0.000 1.873 154 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 154 A C 2.199 179.772 177.584 -0.017 0.000 1.193 154 A CA 1.755 53.784 52.037 -0.014 0.000 0.629 154 A CB -0.739 18.256 19.000 -0.009 0.000 0.826 154 A HN 0.381 nan 8.150 nan 0.000 0.447 155 I N 0.005 120.567 120.570 -0.013 0.000 2.151 155 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 155 I C 2.557 178.645 176.117 -0.048 0.000 1.080 155 I CA 1.583 62.873 61.300 -0.017 0.000 1.339 155 I CB -1.422 36.583 38.000 0.009 0.000 1.039 155 I HN 0.176 nan 8.210 nan 0.000 0.409 156 V N 1.171 121.073 119.914 -0.018 0.000 2.295 156 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 156 V C 2.368 178.408 176.094 -0.090 0.000 1.049 156 V CA 2.286 64.567 62.300 -0.032 0.000 1.024 156 V CB -1.072 30.790 31.823 0.065 0.000 0.648 156 V HN 0.537 nan 8.190 nan 0.000 0.447 157 N N 0.490 119.159 118.700 -0.051 0.000 2.069 157 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 157 N C 1.902 177.363 175.510 -0.082 0.000 1.031 157 N CA 1.542 54.559 53.050 -0.054 0.000 0.852 157 N CB -0.138 38.336 38.487 -0.022 0.000 1.018 157 N HN 0.459 nan 8.380 nan 0.000 0.423 158 A N 1.229 124.006 122.820 -0.071 0.000 1.940 158 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 158 A C 2.217 179.729 177.584 -0.119 0.000 1.176 158 A CA 1.312 53.309 52.037 -0.066 0.000 0.631 158 A CB -0.418 18.555 19.000 -0.045 0.000 0.814 158 A HN 0.351 nan 8.150 nan 0.000 0.446 159 M N -0.911 118.561 119.600 -0.213 0.000 2.117 159 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 159 M C 2.179 178.308 176.300 -0.285 0.000 1.065 159 M CA 1.839 56.926 55.300 -0.354 0.000 1.114 159 M CB -1.278 30.851 32.600 -0.784 0.000 1.361 159 M HN 0.610 nan 8.290 nan 0.000 0.408 160 R N 0.226 120.570 120.500 -0.260 0.000 2.082 160 R HA -0.132 4.207 4.340 -0.000 0.000 0.234 160 R C 2.083 178.148 176.300 -0.392 0.000 1.136 160 R CA 1.907 57.828 56.100 -0.299 0.000 0.935 160 R CB -0.356 29.772 30.300 -0.286 0.000 0.842 160 R HN 0.184 nan 8.270 nan 0.000 0.430 161 V N 1.806 121.576 119.914 -0.239 0.000 2.250 161 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 161 V C 2.467 178.542 176.094 -0.032 0.000 1.060 161 V CA 2.178 64.431 62.300 -0.078 0.000 1.030 161 V CB -0.588 31.243 31.823 0.013 0.000 0.643 161 V HN 0.382 nan 8.190 nan 0.000 0.445 162 L N -1.435 119.766 121.223 -0.037 0.000 2.127 162 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 162 L C 2.516 179.414 176.870 0.047 0.000 1.089 162 L CA 1.850 56.691 54.840 0.001 0.000 0.757 162 L CB -0.739 41.324 42.059 0.006 0.000 0.899 162 L HN 0.407 nan 8.230 nan 0.000 0.434 163 Y N -0.340 119.873 120.300 -0.144 0.000 2.242 163 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 163 Y C 2.429 178.356 175.900 0.045 0.000 1.137 163 Y CA 1.050 59.102 58.100 -0.079 0.000 1.181 163 Y CB -0.431 37.957 38.460 -0.120 0.000 0.989 163 Y HN 0.063 nan 8.280 nan 0.000 0.527 164 Y N 0.240 120.510 120.300 -0.049 0.000 2.163 164 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 164 Y C 2.337 178.145 175.900 -0.154 0.000 1.136 164 Y CA 1.622 59.623 58.100 -0.166 0.000 1.147 164 Y CB -0.403 37.956 38.460 -0.168 0.000 0.987 164 Y HN 0.012 nan 8.280 nan 0.000 0.509 165 R N -0.392 120.140 120.500 0.052 0.000 2.265 165 R HA 0.085 4.425 4.340 -0.000 0.000 0.194 165 R C -0.267 175.869 176.300 -0.273 0.000 0.931 165 R CA 0.213 56.263 56.100 -0.084 0.000 1.032 165 R CB -0.408 29.855 30.300 -0.061 0.000 0.980 165 R HN 0.174 nan 8.270 nan 0.000 0.497 166 D N 0.658 120.883 120.400 -0.291 0.000 2.317 166 D HA 0.280 4.920 4.640 -0.000 0.000 0.234 166 D C 0.696 176.883 176.300 -0.189 0.000 1.112 166 D CA -0.254 53.451 54.000 -0.491 0.000 0.840 166 D CB 1.628 42.233 40.800 -0.325 0.000 1.078 166 D HN 0.047 nan 8.370 nan 0.000 0.486 167 A N 5.014 127.732 122.820 -0.171 0.000 2.178 167 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 167 A C 1.589 179.204 177.584 0.051 0.000 1.157 167 A CA 0.869 52.892 52.037 -0.024 0.000 0.689 167 A CB -0.004 18.997 19.000 0.002 0.000 0.787 167 A HN 0.449 nan 8.150 nan 0.000 0.465 168 R N 0.253 120.800 120.500 0.079 0.000 2.432 168 R HA 0.141 4.481 4.340 -0.000 0.000 0.260 168 R C 0.617 177.006 176.300 0.149 0.000 0.935 168 R CA 0.660 56.840 56.100 0.132 0.000 1.080 168 R CB -0.575 29.833 30.300 0.179 0.000 1.155 168 R HN 0.616 nan 8.270 nan 0.000 0.531 169 S N -0.423 115.370 115.700 0.156 0.000 2.652 169 S HA 0.507 4.977 4.470 -0.000 0.000 0.267 169 S C 0.352 175.076 174.600 0.207 0.000 1.201 169 S CA -0.478 57.831 58.200 0.181 0.000 0.996 169 S CB 1.855 65.181 63.200 0.209 0.000 1.054 169 S HN 0.071 nan 8.310 nan 0.000 0.561 170 S N -1.642 114.104 115.700 0.078 0.000 2.618 170 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 170 S C 0.439 174.765 174.600 -0.458 0.000 1.138 170 S CA -0.882 57.278 58.200 -0.067 0.000 0.844 170 S CB 1.722 64.925 63.200 0.005 0.000 1.127 170 S HN 0.819 nan 8.310 nan 0.000 0.474 171 R N 1.111 121.211 120.500 -0.667 0.000 2.119 171 R HA 0.122 4.462 4.340 -0.000 0.000 0.222 171 R C -0.197 176.017 176.300 -0.144 0.000 1.088 171 R CA 0.858 56.525 56.100 -0.722 0.000 0.984 171 R CB -0.296 29.674 30.300 -0.550 0.000 0.884 171 R HN 0.722 nan 8.270 nan 0.000 0.447 172 N N 0.185 118.861 118.700 -0.040 0.000 2.514 172 N HA 0.249 4.989 4.740 -0.000 0.000 0.277 172 N C -0.829 174.800 175.510 0.199 0.000 1.126 172 N CA -0.276 52.813 53.050 0.064 0.000 0.978 172 N CB 0.900 39.393 38.487 0.010 0.000 1.106 172 N HN 0.101 nan 8.380 nan 0.000 0.461 173 F N -2.045 117.865 119.950 -0.067 0.000 2.745 173 F HA 0.738 5.265 4.527 -0.000 0.000 0.316 173 F C -1.123 174.641 175.800 -0.060 0.000 1.155 173 F CA -1.138 56.831 58.000 -0.052 0.000 0.937 173 F CB 1.206 40.169 39.000 -0.061 0.000 1.361 173 F HN 0.193 nan 8.300 nan 0.000 0.472 174 S N 1.546 117.261 115.700 0.024 0.000 2.513 174 S HA 0.781 5.251 4.470 -0.000 0.000 0.299 174 S C -1.453 173.074 174.600 -0.122 0.000 1.087 174 S CA -0.695 57.391 58.200 -0.191 0.000 1.012 174 S CB 1.825 64.938 63.200 -0.144 0.000 1.044 174 S HN 0.808 nan 8.310 nan 0.000 0.485 175 L N 2.097 123.139 121.223 -0.302 0.000 2.422 175 L HA 0.910 5.250 4.340 -0.000 0.000 0.264 175 L C -1.253 175.417 176.870 -0.333 0.000 0.984 175 L CA -0.449 54.291 54.840 -0.167 0.000 0.819 175 L CB 1.648 43.700 42.059 -0.013 0.000 1.330 175 L HN 0.818 nan 8.230 nan 0.000 0.410 176 A N 5.274 127.976 122.820 -0.197 0.000 2.455 176 A HA 0.798 5.118 4.320 -0.000 0.000 0.300 176 A C -1.363 176.232 177.584 0.019 0.000 1.040 176 A CA -0.485 51.471 52.037 -0.134 0.000 0.697 176 A CB 1.348 20.280 19.000 -0.113 0.000 1.265 176 A HN 0.615 nan 8.150 nan 0.000 0.407 177 I N 1.417 122.024 120.570 0.063 0.000 2.603 177 I HA 0.536 4.706 4.170 -0.000 0.000 0.300 177 I C -0.902 175.303 176.117 0.147 0.000 1.017 177 I CA -0.634 60.745 61.300 0.133 0.000 1.098 177 I CB 2.118 40.187 38.000 0.115 0.000 1.279 177 I HN 0.495 nan 8.210 nan 0.000 0.437 178 I N 3.774 124.443 120.570 0.165 0.000 2.493 178 I HA 0.217 4.387 4.170 -0.000 0.000 0.279 178 I C -1.100 175.068 176.117 0.084 0.000 1.045 178 I CA -0.136 61.229 61.300 0.108 0.000 1.106 178 I CB 1.545 39.594 38.000 0.082 0.000 1.216 178 I HN 0.532 nan 8.210 nan 0.000 0.459 179 D N 4.502 124.965 120.400 0.105 0.000 2.192 179 D HA 0.215 4.855 4.640 -0.000 0.000 0.246 179 D C 0.980 177.300 176.300 0.033 0.000 1.042 179 D CA -0.704 53.349 54.000 0.088 0.000 0.847 179 D CB 1.285 42.190 40.800 0.175 0.000 1.186 179 D HN 0.491 nan 8.370 nan 0.000 0.461 180 K N 2.131 122.528 120.400 -0.005 0.000 2.687 180 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 180 K C 0.046 176.653 176.600 0.012 0.000 1.018 180 K CA -0.009 56.273 56.287 -0.007 0.000 1.035 180 K CB -0.967 31.517 32.500 -0.027 0.000 0.834 180 K HN 0.432 nan 8.250 nan 0.000 0.496 184 L N 1.447 122.708 121.223 0.064 0.000 2.264 184 L HA 0.776 5.116 4.340 -0.000 0.000 0.289 184 L C -0.635 176.298 176.870 0.104 0.000 1.044 184 L CA -0.195 54.699 54.840 0.090 0.000 0.807 184 L CB 1.641 43.754 42.059 0.090 0.000 1.192 184 L HN 0.435 nan 8.230 nan 0.000 0.425 185 T N 5.578 120.203 114.554 0.118 0.000 2.786 185 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 185 T C -1.017 173.779 174.700 0.160 0.000 0.992 185 T CA -0.033 62.136 62.100 0.115 0.000 0.954 185 T CB 0.662 69.573 68.868 0.072 0.000 0.934 185 T HN 0.403 nan 8.240 nan 0.000 0.440 186 F N 3.876 123.836 119.950 0.016 0.000 2.427 186 F HA 0.471 4.998 4.527 -0.000 0.000 0.348 186 F C -0.161 175.635 175.800 -0.006 0.000 1.125 186 F CA -0.968 57.040 58.000 0.012 0.000 0.989 186 F CB 0.927 39.934 39.000 0.013 0.000 1.165 186 F HN 0.290 nan 8.300 nan 0.000 0.442 187 K N 6.391 126.682 120.400 -0.181 0.000 2.263 187 K HA 0.347 4.667 4.320 -0.000 0.000 0.272 187 K C -0.594 175.884 176.600 -0.203 0.000 1.033 187 K CA -0.807 55.403 56.287 -0.128 0.000 0.884 187 K CB 1.904 34.307 32.500 -0.160 0.000 1.107 187 K HN 0.552 nan 8.250 nan 0.000 0.460 188 K N 1.730 122.115 120.400 -0.026 0.000 2.156 188 K HA 0.199 4.519 4.320 -0.000 0.000 0.250 188 K C -0.505 176.037 176.600 -0.096 0.000 0.955 188 K CA -0.613 55.668 56.287 -0.011 0.000 0.855 188 K CB 0.894 33.489 32.500 0.157 0.000 1.101 188 K HN 0.581 nan 8.250 nan 0.000 0.434 189 N N 0.716 119.343 118.700 -0.122 0.000 2.780 189 N HA -0.194 4.546 4.740 -0.000 0.000 0.247 189 N C -1.484 173.882 175.510 -0.240 0.000 1.076 189 N CA 0.156 53.121 53.050 -0.141 0.000 0.688 189 N CB -0.963 37.481 38.487 -0.071 0.000 0.957 189 N HN 0.241 nan 8.380 nan 0.000 0.551 190 L N 0.414 121.351 121.223 -0.477 0.000 2.399 190 L HA 0.506 4.846 4.340 -0.000 0.000 0.265 190 L C 0.628 177.193 176.870 -0.508 0.000 1.089 190 L CA 0.276 54.707 54.840 -0.682 0.000 0.802 190 L CB 1.117 42.334 42.059 -1.403 0.000 1.180 190 L HN 0.186 nan 8.230 nan 0.000 0.454 191 Q N 0.109 119.801 119.800 -0.181 0.000 2.421 191 Q HA 0.488 4.828 4.340 -0.000 0.000 0.280 191 Q C -1.484 174.673 176.000 0.261 0.000 1.085 191 Q CA -0.979 54.879 55.803 0.092 0.000 0.807 191 Q CB 2.792 31.543 28.738 0.021 0.000 1.405 191 Q HN 0.264 nan 8.270 nan 0.000 0.419 192 V N 2.748 122.780 119.914 0.196 0.000 2.508 192 V HA 0.144 4.264 4.120 -0.000 0.000 0.281 192 V C 0.086 176.247 176.094 0.111 0.000 1.041 192 V CA 0.352 62.722 62.300 0.116 0.000 1.016 192 V CB 0.754 32.578 31.823 0.001 0.000 0.984 192 V HN 0.607 nan 8.190 nan 0.000 0.478 193 E N 3.326 123.587 120.200 0.102 0.000 2.423 193 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 193 E C -0.179 176.480 176.600 0.098 0.000 0.948 193 E CA -0.960 55.500 56.400 0.101 0.000 0.802 193 E CB 1.202 30.950 29.700 0.080 0.000 1.339 193 E HN 0.562 nan 8.360 nan 0.000 0.445 194 N N 0.041 118.806 118.700 0.108 0.000 2.815 194 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 194 N C -0.744 174.857 175.510 0.152 0.000 1.110 194 N CA 0.630 53.745 53.050 0.109 0.000 0.699 194 N CB -1.321 37.214 38.487 0.079 0.000 1.040 194 N HN 0.445 nan 8.380 nan 0.000 0.555 195 M N 0.556 120.284 119.600 0.213 0.000 2.146 195 M HA 0.107 4.587 4.480 -0.000 0.000 0.352 195 M C 0.638 177.110 176.300 0.287 0.000 1.343 195 M CA 0.320 55.811 55.300 0.319 0.000 1.115 195 M CB 0.769 33.673 32.600 0.507 0.000 1.657 195 M HN -0.158 nan 8.290 nan 0.000 0.471 196 K N 3.088 123.598 120.400 0.183 0.000 2.263 196 K HA 0.121 4.441 4.320 -0.000 0.000 0.282 196 K C -0.439 176.096 176.600 -0.108 0.000 1.089 196 K CA 0.205 56.557 56.287 0.110 0.000 0.907 196 K CB 0.851 33.429 32.500 0.129 0.000 1.148 196 K HN 0.747 nan 8.250 nan 0.000 0.470 197 W N 0.571 121.833 121.300 -0.063 0.000 2.661 197 W HA 0.011 4.671 4.660 -0.000 0.000 0.288 197 W C 1.416 177.687 176.519 -0.412 0.000 1.014 197 W CA -0.250 56.902 57.345 -0.322 0.000 1.396 197 W CB 0.512 29.869 29.460 -0.171 0.000 0.963 197 W HN 0.653 nan 8.180 nan 0.000 0.584 198 D N 1.273 121.696 120.400 0.038 0.000 2.170 198 D HA -0.303 4.337 4.640 -0.000 0.000 0.193 198 D C 1.875 178.169 176.300 -0.011 0.000 1.004 198 D CA 2.302 56.321 54.000 0.031 0.000 0.860 198 D CB -0.375 40.479 40.800 0.091 0.000 0.931 198 D HN 0.230 nan 8.370 nan 0.000 0.448 199 F N -0.612 119.361 119.950 0.039 0.000 2.373 199 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 199 F C 1.948 177.762 175.800 0.023 0.000 1.080 199 F CA 0.703 58.709 58.000 0.010 0.000 1.417 199 F CB -0.820 38.160 39.000 -0.032 0.000 1.070 199 F HN -0.008 nan 8.300 nan 0.000 0.546 200 A N 2.071 124.637 122.820 -0.423 0.000 2.125 200 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 200 A C 2.400 179.968 177.584 -0.028 0.000 1.156 200 A CA 1.488 53.400 52.037 -0.209 0.000 0.671 200 A CB -0.791 18.079 19.000 -0.217 0.000 0.794 200 A HN 0.682 nan 8.150 nan 0.000 0.459 201 K N -0.560 119.834 120.400 -0.010 0.000 2.211 201 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 201 K C 0.099 176.717 176.600 0.031 0.000 1.050 201 K CA 1.466 57.759 56.287 0.011 0.000 0.945 201 K CB -0.229 32.278 32.500 0.011 0.000 0.732 201 K HN 0.254 nan 8.250 nan 0.000 0.451 202 D N 0.968 121.403 120.400 0.058 0.000 2.328 202 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 202 D C 0.152 176.485 176.300 0.056 0.000 1.066 202 D CA 0.326 54.360 54.000 0.056 0.000 0.861 202 D CB 0.191 41.033 40.800 0.070 0.000 0.912 202 D HN 0.285 nan 8.370 nan 0.000 0.521 203 I N 2.223 122.830 120.570 0.060 0.000 2.354 203 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 203 I C -0.022 176.116 176.117 0.035 0.000 0.989 203 I CA -0.636 60.698 61.300 0.058 0.000 1.188 203 I CB 1.166 39.220 38.000 0.090 0.000 1.342 203 I HN -0.272 nan 8.210 nan 0.000 0.457 204 K N 5.228 125.640 120.400 0.020 0.000 2.525 204 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 204 K C -0.285 176.299 176.600 -0.026 0.000 0.934 204 K CA -0.374 55.913 56.287 0.000 0.000 0.802 204 K CB 1.558 34.050 32.500 -0.013 0.000 1.295 204 K HN 0.769 nan 8.250 nan 0.000 0.433 205 G N 2.324 111.102 108.800 -0.037 0.000 2.645 205 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 205 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 205 G C -0.525 174.358 174.900 -0.028 0.000 1.322 205 G CA 0.396 45.407 45.100 -0.148 0.000 0.898 205 G HN 1.206 nan 8.290 nan 0.000 0.573 206 Y N -1.857 118.448 120.300 0.007 0.000 2.685 206 Y HA 0.624 5.174 4.550 -0.000 0.000 0.257 206 Y C 1.110 177.013 175.900 0.005 0.000 1.053 206 Y CA 0.172 58.276 58.100 0.007 0.000 1.106 206 Y CB -0.004 38.459 38.460 0.006 0.000 1.193 206 Y HN 1.951 nan 8.280 nan 0.000 0.602 207 G N 0.774 109.550 108.800 -0.040 0.000 2.191 207 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.090 207 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.090 207 G C 0.951 175.807 174.900 -0.075 0.000 1.980 207 G CA 0.208 45.299 45.100 -0.015 0.000 1.116 207 G HN 0.443 nan 8.290 nan 0.000 0.313 208 T N -0.134 114.351 114.554 -0.115 0.000 3.067 208 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 208 T C 1.116 175.742 174.700 -0.122 0.000 1.110 208 T CA 1.447 63.488 62.100 -0.098 0.000 1.113 208 T CB 0.141 68.966 68.868 -0.072 0.000 0.917 208 T HN 0.529 nan 8.240 nan 0.000 0.499 209 Q N 1.050 120.734 119.800 -0.194 0.000 2.330 209 Q HA 0.132 4.472 4.340 -0.000 0.000 0.279 209 Q C 0.862 176.804 176.000 -0.096 0.000 1.024 209 Q CA 0.105 55.812 55.803 -0.161 0.000 0.900 209 Q CB 0.681 29.287 28.738 -0.221 0.000 1.221 209 Q HN 0.354 nan 8.270 nan 0.000 0.396 210 K N 3.424 123.783 120.400 -0.068 0.000 2.168 210 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 210 K C 0.839 177.418 176.600 -0.035 0.000 1.049 210 K CA 0.747 57.008 56.287 -0.044 0.000 0.974 210 K CB 0.251 32.731 32.500 -0.033 0.000 0.792 210 K HN 0.659 nan 8.250 nan 0.000 0.463 211 I N 0.000 120.549 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 211 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494