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 3dy3_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN 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 0.000 174.760 174.700 0.101 0.000 1.109 -8 T CA 0.000 62.172 62.100 0.119 0.000 1.349 -8 T CB 0.000 68.924 68.868 0.093 0.000 0.612 -7 Q N 1.083 120.966 119.800 0.140 0.000 2.816 -7 Q HA 0.738 5.078 4.340 -0.000 0.000 0.351 -7 Q C -2.017 173.822 176.000 -0.268 0.000 0.761 -7 Q CA -1.284 54.509 55.803 -0.016 0.000 0.852 -7 Q CB 1.727 30.477 28.738 0.019 0.000 1.280 -7 Q HN 0.659 nan 8.270 nan 0.000 0.513 -6 Q N -0.512 119.016 119.800 -0.453 0.000 2.313 -6 Q HA 0.542 4.882 4.340 -0.000 0.000 0.260 -6 Q C -2.884 172.724 176.000 -0.654 0.000 0.972 -6 Q CA -1.958 53.381 55.803 -0.774 0.000 0.886 -6 Q CB 2.277 30.759 28.738 -0.426 0.000 1.373 -6 Q HN 0.453 nan 8.270 nan 0.000 0.416 -5 P HA 0.025 nan 4.420 nan 0.000 0.267 -5 P C -0.265 176.887 177.300 -0.248 0.000 1.200 -5 P CA -0.152 62.664 63.100 -0.474 0.000 0.772 -5 P CB 1.190 32.596 31.700 -0.490 0.000 0.855 -4 I N 0.985 121.498 120.570 -0.096 0.000 3.818 -4 I HA 0.075 4.245 4.170 -0.000 0.000 0.242 -4 I C 0.757 176.925 176.117 0.084 0.000 1.111 -4 I CA 0.428 61.712 61.300 -0.026 0.000 1.576 -4 I CB -0.564 37.481 38.000 0.074 0.000 1.572 -4 I HN 0.023 nan 8.210 nan 0.000 0.450 -3 V N 3.504 123.533 119.914 0.191 0.000 2.406 -3 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 -3 V C 0.171 176.374 176.094 0.181 0.000 1.043 -3 V CA -0.134 62.327 62.300 0.268 0.000 0.915 -3 V CB 0.786 32.812 31.823 0.338 0.000 0.988 -3 V HN 0.625 nan 8.190 nan 0.000 0.466 -2 T N 2.015 116.671 114.554 0.169 0.000 2.906 -2 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 -2 T C -0.000 174.795 174.700 0.159 0.000 1.075 -2 T CA -0.273 61.918 62.100 0.151 0.000 1.005 -2 T CB 2.054 71.000 68.868 0.129 0.000 1.136 -2 T HN 0.798 nan 8.240 nan 0.000 0.498 2 S N 0.267 116.068 115.700 0.169 0.000 2.553 2 S HA 0.354 4.824 4.470 -0.000 0.000 0.293 2 S C -0.362 174.310 174.600 0.119 0.000 1.296 2 S CA -0.167 58.124 58.200 0.153 0.000 1.046 2 S CB 0.224 63.515 63.200 0.153 0.000 0.810 2 S HN 0.630 nan 8.310 nan 0.000 0.505 3 V N 4.166 124.151 119.914 0.119 0.000 2.482 3 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 3 V C -0.024 176.130 176.094 0.100 0.000 1.026 3 V CA -0.637 61.727 62.300 0.106 0.000 0.856 3 V CB 1.089 32.983 31.823 0.118 0.000 1.001 3 V HN 0.793 nan 8.190 nan 0.000 0.424 4 I N 2.965 123.578 120.570 0.070 0.000 2.648 4 I HA 1.042 5.212 4.170 -0.000 0.000 0.304 4 I C -0.157 175.997 176.117 0.061 0.000 1.009 4 I CA -0.344 60.991 61.300 0.059 0.000 1.114 4 I CB 2.439 40.455 38.000 0.027 0.000 1.293 4 I HN 0.675 nan 8.210 nan 0.000 0.449 5 S N 5.468 121.205 115.700 0.061 0.000 2.578 5 S HA 0.765 5.235 4.470 -0.000 0.000 0.272 5 S C -0.804 173.830 174.600 0.057 0.000 1.145 5 S CA -0.873 57.366 58.200 0.066 0.000 0.835 5 S CB 1.770 65.018 63.200 0.080 0.000 1.104 5 S HN 1.146 nan 8.310 nan 0.000 0.458 6 M N -0.047 119.594 119.600 0.068 0.000 2.880 6 M HA 0.692 5.172 4.480 -0.000 0.000 0.269 6 M C -2.347 174.006 176.300 0.089 0.000 1.248 6 M CA -0.918 54.420 55.300 0.062 0.000 0.821 6 M CB 2.077 34.715 32.600 0.062 0.000 1.650 6 M HN 0.803 nan 8.290 nan 0.000 0.479 7 K N 0.606 121.046 120.400 0.067 0.000 2.324 7 K HA 0.675 4.995 4.320 -0.000 0.000 0.253 7 K C -1.620 175.035 176.600 0.092 0.000 0.932 7 K CA -0.739 55.571 56.287 0.039 0.000 0.799 7 K CB 1.689 34.157 32.500 -0.054 0.000 1.154 7 K HN 0.712 nan 8.250 nan 0.000 0.425 8 Y N -1.243 119.058 120.300 0.002 0.000 2.780 8 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 8 Y C -0.427 175.474 175.900 0.001 0.000 1.216 8 Y CA -1.517 56.584 58.100 0.001 0.000 1.245 8 Y CB -0.495 37.968 38.460 0.004 0.000 1.492 8 Y HN 0.668 nan 8.280 nan 0.000 0.660 9 D N 0.981 121.467 120.400 0.144 0.000 2.346 9 D HA -0.025 4.615 4.640 -0.000 0.000 0.267 9 D C 0.800 177.039 176.300 -0.100 0.000 1.320 9 D CA 0.184 54.197 54.000 0.021 0.000 0.951 9 D CB -0.352 40.501 40.800 0.088 0.000 1.079 9 D HN 0.746 nan 8.370 nan 0.000 0.509 10 N N 1.787 120.469 118.700 -0.030 0.000 1.894 10 N HA -0.309 4.431 4.740 -0.000 0.000 0.214 10 N C 0.516 176.016 175.510 -0.018 0.000 1.218 10 N CA 2.116 55.156 53.050 -0.017 0.000 0.917 10 N CB -0.891 37.590 38.487 -0.010 0.000 1.324 10 N HN 0.581 nan 8.380 nan 0.000 0.697 11 G N -1.326 106.713 108.800 -1.268 0.000 3.247 11 G HA2 0.675 4.635 3.960 -0.000 0.000 0.199 11 G HA3 0.675 4.635 3.960 -0.000 0.000 0.199 11 G C -0.802 173.611 174.900 -0.812 0.000 1.172 11 G CA 0.008 44.591 45.100 -0.861 0.000 0.844 11 G HN 0.898 nan 8.290 nan 0.000 0.619 12 V N -2.249 117.532 119.914 -0.221 0.000 3.049 12 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 12 V C -0.139 176.111 176.094 0.260 0.000 1.148 12 V CA -0.758 61.575 62.300 0.055 0.000 0.990 12 V CB 1.714 33.554 31.823 0.028 0.000 1.039 12 V HN 0.704 nan 8.190 nan 0.000 0.430 13 I N 1.653 122.362 120.570 0.232 0.000 4.197 13 I HA 0.458 4.628 4.170 -0.000 0.000 0.307 13 I C 0.097 176.274 176.117 0.100 0.000 1.236 13 I CA 0.385 61.782 61.300 0.161 0.000 1.321 13 I CB 0.946 39.019 38.000 0.122 0.000 1.309 13 I HN 0.498 nan 8.210 nan 0.000 0.450 14 I N 0.487 121.063 120.570 0.009 0.000 2.913 14 I HA 0.715 4.885 4.170 -0.000 0.000 0.302 14 I C -1.016 175.116 176.117 0.025 0.000 1.246 14 I CA -0.797 60.512 61.300 0.015 0.000 1.010 14 I CB 2.474 40.467 38.000 -0.012 0.000 1.259 14 I HN 0.078 nan 8.210 nan 0.000 0.434 15 A N 3.501 126.352 122.820 0.051 0.000 2.593 15 A HA 0.648 4.968 4.320 -0.000 0.000 0.445 15 A C -1.849 175.782 177.584 0.078 0.000 0.678 15 A CA -0.162 51.920 52.037 0.074 0.000 0.490 15 A CB -0.437 18.626 19.000 0.106 0.000 2.267 15 A HN 1.891 nan 8.150 nan 0.000 0.428 16 A N 0.926 123.820 122.820 0.122 0.000 2.555 16 A HA 0.662 4.982 4.320 -0.000 0.000 0.297 16 A C -0.745 176.944 177.584 0.174 0.000 1.060 16 A CA 0.197 52.304 52.037 0.117 0.000 0.710 16 A CB 0.932 20.001 19.000 0.115 0.000 1.282 16 A HN 2.139 nan 8.150 nan 0.000 0.399 17 D N 2.668 123.160 120.400 0.153 0.000 2.736 17 D HA 0.300 4.940 4.640 -0.000 0.000 0.228 17 D C 1.156 177.557 176.300 0.168 0.000 1.077 17 D CA 1.067 55.187 54.000 0.200 0.000 1.096 17 D CB -1.017 39.873 40.800 0.149 0.000 1.138 17 D HN 1.624 nan 8.370 nan 0.000 0.461 18 T N -1.495 113.091 114.554 0.053 0.000 13.950 18 T HA -0.399 3.951 4.350 -0.000 0.000 0.419 18 T C 0.474 175.204 174.700 0.049 0.000 1.441 18 T CA 0.589 62.719 62.100 0.050 0.000 2.339 18 T CB -1.703 67.200 68.868 0.058 0.000 2.770 18 T HN 0.616 nan 8.240 nan 0.000 0.374 19 L N 3.743 125.052 121.223 0.142 0.000 3.127 19 L HA 0.337 4.677 4.340 -0.000 0.000 0.373 19 L C 0.955 177.927 176.870 0.170 0.000 1.223 19 L CA 1.587 56.517 54.840 0.150 0.000 0.806 19 L CB -0.451 41.690 42.059 0.136 0.000 1.070 19 L HN 1.333 nan 8.230 nan 0.000 0.630 20 G N 4.246 113.173 108.800 0.211 0.000 3.114 20 G HA2 0.505 4.465 3.960 -0.000 0.000 0.320 20 G HA3 0.505 4.465 3.960 -0.000 0.000 0.320 20 G C -0.446 174.596 174.900 0.237 0.000 1.453 20 G CA -0.242 45.018 45.100 0.267 0.000 1.084 20 G HN 0.757 nan 8.290 nan 0.000 0.516 21 S N 0.585 116.390 115.700 0.176 0.000 2.592 21 S HA 0.298 4.768 4.470 -0.000 0.000 0.271 21 S C -0.740 173.975 174.600 0.191 0.000 1.326 21 S CA -0.134 58.149 58.200 0.137 0.000 1.024 21 S CB 1.093 64.358 63.200 0.108 0.000 0.921 21 S HN 0.574 nan 8.310 nan 0.000 0.527 22 Y N 1.531 121.818 120.300 -0.021 0.000 2.658 22 Y HA 0.469 5.019 4.550 -0.000 0.000 0.362 22 Y C 0.732 176.618 175.900 -0.024 0.000 1.017 22 Y CA 0.498 58.582 58.100 -0.027 0.000 1.134 22 Y CB -0.488 37.918 38.460 -0.091 0.000 1.144 22 Y HN 1.011 nan 8.280 nan 0.000 0.655 23 G N 1.541 110.275 108.800 -0.109 0.000 2.523 23 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.271 23 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.271 23 G C 0.994 175.878 174.900 -0.026 0.000 1.146 23 G CA 0.342 45.368 45.100 -0.122 0.000 0.961 23 G HN 1.013 nan 8.290 nan 0.000 0.549 24 S N -0.224 115.463 115.700 -0.022 0.000 2.558 24 S HA 0.451 4.921 4.470 -0.000 0.000 0.217 24 S C 0.994 175.606 174.600 0.020 0.000 0.975 24 S CA 1.168 59.372 58.200 0.006 0.000 0.912 24 S CB 0.315 63.516 63.200 0.001 0.000 0.776 24 S HN 1.560 nan 8.310 nan 0.000 0.526 25 L N 2.734 123.979 121.223 0.038 0.000 2.315 25 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 25 L C -0.159 176.727 176.870 0.026 0.000 1.089 25 L CA -0.355 54.511 54.840 0.043 0.000 0.833 25 L CB 0.241 42.357 42.059 0.094 0.000 1.170 25 L HN 0.242 nan 8.230 nan 0.000 0.442 26 L N 6.427 127.652 121.223 0.004 0.000 2.437 26 L HA 0.220 4.560 4.340 -0.000 0.000 0.243 26 L C 1.702 178.533 176.870 -0.065 0.000 1.346 26 L CA -0.057 54.786 54.840 0.005 0.000 1.233 26 L CB -0.765 41.311 42.059 0.029 0.000 1.436 26 L HN 0.805 nan 8.230 nan 0.000 0.416 27 R N 1.454 121.852 120.500 -0.169 0.000 2.097 27 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 27 R C -0.036 175.920 176.300 -0.573 0.000 1.135 27 R CA 1.564 57.368 56.100 -0.493 0.000 0.934 27 R CB 0.159 29.947 30.300 -0.854 0.000 0.846 27 R HN 0.212 nan 8.270 nan 0.000 0.431 28 F N -0.825 119.148 119.950 0.038 0.000 2.469 28 F HA 0.317 4.844 4.527 -0.000 0.000 0.332 28 F C 0.457 176.284 175.800 0.046 0.000 1.103 28 F CA -0.905 57.113 58.000 0.031 0.000 0.979 28 F CB 1.878 40.895 39.000 0.028 0.000 1.137 28 F HN -0.067 nan 8.300 nan 0.000 0.463 29 N N 0.284 119.120 118.700 0.228 0.000 2.197 29 N HA 0.146 4.886 4.740 -0.000 0.000 0.201 29 N C 1.163 176.747 175.510 0.123 0.000 1.148 29 N CA 0.074 53.213 53.050 0.147 0.000 0.883 29 N CB 0.736 39.285 38.487 0.102 0.000 1.012 29 N HN 0.784 nan 8.380 nan 0.000 0.507 30 G N 0.497 109.369 108.800 0.121 0.000 3.949 30 G HA2 0.266 4.226 3.960 -0.000 0.000 0.295 30 G HA3 0.266 4.226 3.960 -0.000 0.000 0.295 30 G C -0.467 174.478 174.900 0.075 0.000 1.286 30 G CA -0.155 44.993 45.100 0.081 0.000 1.171 30 G HN -0.037 nan 8.290 nan 0.000 0.586 31 V N 0.890 120.864 119.914 0.100 0.000 2.385 31 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 31 V C -0.044 176.112 176.094 0.103 0.000 1.043 31 V CA -0.847 61.508 62.300 0.091 0.000 0.906 31 V CB 1.238 33.131 31.823 0.117 0.000 0.995 31 V HN 0.381 nan 8.190 nan 0.000 0.467 32 E N 4.798 125.055 120.200 0.095 0.000 2.152 32 E HA 0.283 4.633 4.350 -0.000 0.000 0.285 32 E C 0.554 177.233 176.600 0.131 0.000 1.043 32 E CA -0.054 56.425 56.400 0.132 0.000 0.839 32 E CB 0.647 30.428 29.700 0.134 0.000 1.069 32 E HN 0.496 nan 8.360 nan 0.000 0.399 33 R N 4.090 124.679 120.500 0.147 0.000 2.507 33 R HA 0.291 4.631 4.340 -0.000 0.000 0.298 33 R C -0.243 176.145 176.300 0.147 0.000 0.999 33 R CA -0.135 56.045 56.100 0.133 0.000 1.082 33 R CB 0.253 30.629 30.300 0.125 0.000 1.246 33 R HN 0.385 nan 8.270 nan 0.000 0.553 34 L N 1.848 123.192 121.223 0.201 0.000 2.316 34 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 34 L C -0.812 176.225 176.870 0.278 0.000 1.006 34 L CA -0.966 54.019 54.840 0.242 0.000 0.836 34 L CB 1.618 43.826 42.059 0.248 0.000 1.221 34 L HN -0.066 nan 8.230 nan 0.000 0.418 35 I N 5.646 126.325 120.570 0.182 0.000 2.307 35 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 35 I C -2.245 173.945 176.117 0.121 0.000 1.021 35 I CA -1.895 59.477 61.300 0.120 0.000 1.224 35 I CB 1.213 39.256 38.000 0.072 0.000 1.376 35 I HN 0.273 nan 8.210 nan 0.000 0.470 36 P HA 0.277 nan 4.420 nan 0.000 0.286 36 P C -0.915 176.401 177.300 0.027 0.000 1.269 36 P CA -0.369 62.781 63.100 0.084 0.000 0.787 36 P CB 1.090 32.816 31.700 0.043 0.000 0.920 37 V N 3.976 123.908 119.914 0.030 0.000 2.350 37 V HA 0.617 4.737 4.120 -0.000 0.000 0.285 37 V C 0.975 177.064 176.094 -0.009 0.000 1.014 37 V CA 0.462 62.764 62.300 0.002 0.000 0.831 37 V CB 0.286 32.112 31.823 0.005 0.000 1.000 37 V HN 0.994 nan 8.190 nan 0.000 0.433 38 G N 5.548 114.336 108.800 -0.021 0.000 2.527 38 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.268 38 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.268 38 G C -0.044 174.851 174.900 -0.009 0.000 1.175 38 G CA 0.549 45.635 45.100 -0.023 0.000 0.962 38 G HN 1.198 nan 8.290 nan 0.000 0.560 39 D N -0.791 119.606 120.400 -0.004 0.000 2.822 39 D HA 0.235 4.875 4.640 -0.000 0.000 0.327 39 D C 0.466 176.776 176.300 0.016 0.000 1.577 39 D CA 0.500 54.508 54.000 0.014 0.000 0.785 39 D CB -1.281 39.525 40.800 0.010 0.000 1.199 39 D HN 0.909 nan 8.370 nan 0.000 0.443 40 N N -1.391 117.312 118.700 0.004 0.000 2.082 40 N HA 0.091 4.831 4.740 -0.000 0.000 0.228 40 N C -0.642 174.866 175.510 -0.003 0.000 1.341 40 N CA -0.412 52.634 53.050 -0.006 0.000 0.873 40 N CB 1.018 39.481 38.487 -0.040 0.000 1.137 40 N HN -0.103 nan 8.380 nan 0.000 0.505 41 T N 0.802 115.363 114.554 0.012 0.000 2.912 41 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 41 T C -1.329 173.415 174.700 0.074 0.000 1.052 41 T CA -0.477 61.640 62.100 0.028 0.000 0.996 41 T CB 2.932 71.791 68.868 -0.015 0.000 1.070 41 T HN -0.095 nan 8.240 nan 0.000 0.465 42 V N 2.716 122.694 119.914 0.106 0.000 2.569 42 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 42 V C -0.658 175.519 176.094 0.138 0.000 1.044 42 V CA -0.773 61.610 62.300 0.139 0.000 0.874 42 V CB 2.076 33.996 31.823 0.161 0.000 1.002 42 V HN 0.757 nan 8.190 nan 0.000 0.424 43 V N 3.747 123.741 119.914 0.132 0.000 2.370 43 V HA 0.709 4.829 4.120 -0.000 0.000 0.283 43 V C 0.771 176.938 176.094 0.121 0.000 1.023 43 V CA -0.258 62.117 62.300 0.125 0.000 0.857 43 V CB 1.657 33.540 31.823 0.100 0.000 0.985 43 V HN 0.947 nan 8.190 nan 0.000 0.443 44 G N 5.456 114.326 108.800 0.117 0.000 2.335 44 G HA2 0.725 4.685 3.960 -0.000 0.000 0.316 44 G HA3 0.725 4.685 3.960 -0.000 0.000 0.316 44 G C -0.790 174.163 174.900 0.089 0.000 1.129 44 G CA -0.409 44.756 45.100 0.109 0.000 0.899 44 G HN 0.607 nan 8.290 nan 0.000 0.448 45 I N 1.740 122.363 120.570 0.088 0.000 2.569 45 I HA 0.496 4.666 4.170 -0.000 0.000 0.296 45 I C 0.200 176.371 176.117 0.091 0.000 1.028 45 I CA -0.750 60.593 61.300 0.073 0.000 1.082 45 I CB 2.438 40.478 38.000 0.067 0.000 1.264 45 I HN 0.583 nan 8.210 nan 0.000 0.429 46 S N 3.173 118.926 115.700 0.088 0.000 2.632 46 S HA 1.005 5.475 4.470 -0.000 0.000 0.289 46 S C -0.156 174.522 174.600 0.132 0.000 1.115 46 S CA -0.131 58.140 58.200 0.118 0.000 0.889 46 S CB 2.287 65.565 63.200 0.131 0.000 1.116 46 S HN 1.328 nan 8.310 nan 0.000 0.486 47 G N 1.038 109.939 108.800 0.168 0.000 2.416 47 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.203 47 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.203 47 G C -0.941 174.080 174.900 0.201 0.000 1.227 47 G CA -0.176 45.057 45.100 0.223 0.000 1.041 47 G HN 1.099 nan 8.290 nan 0.000 0.546 48 D N 0.658 121.197 120.400 0.232 0.000 2.472 48 D HA 0.302 4.942 4.640 -0.000 0.000 0.248 48 D C 1.971 178.355 176.300 0.141 0.000 1.174 48 D CA -0.169 53.928 54.000 0.161 0.000 0.883 48 D CB 0.274 41.172 40.800 0.163 0.000 1.149 48 D HN 0.355 nan 8.370 nan 0.000 0.488 49 I N 2.742 123.388 120.570 0.128 0.000 2.439 49 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 49 I C 2.340 178.510 176.117 0.090 0.000 1.139 49 I CA 0.876 62.242 61.300 0.111 0.000 1.438 49 I CB -1.428 36.643 38.000 0.118 0.000 1.085 49 I HN 0.525 nan 8.210 nan 0.000 0.427 50 S N 0.514 116.265 115.700 0.086 0.000 2.383 50 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 50 S C 1.588 176.245 174.600 0.096 0.000 1.026 50 S CA 1.166 59.409 58.200 0.072 0.000 0.981 50 S CB -0.304 62.929 63.200 0.056 0.000 0.818 50 S HN 0.325 nan 8.310 nan 0.000 0.472 51 D N 1.140 121.604 120.400 0.106 0.000 2.149 51 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 51 D C 1.857 178.248 176.300 0.151 0.000 0.972 51 D CA 1.049 55.127 54.000 0.130 0.000 0.835 51 D CB -0.380 40.499 40.800 0.131 0.000 0.966 51 D HN 0.476 nan 8.370 nan 0.000 0.476 52 M N 0.380 120.051 119.600 0.118 0.000 2.086 52 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 52 M C 1.892 178.242 176.300 0.084 0.000 1.067 52 M CA 1.512 56.870 55.300 0.096 0.000 1.116 52 M CB 0.001 32.655 32.600 0.090 0.000 1.348 52 M HN -0.092 nan 8.290 nan 0.000 0.407 53 Q N -1.181 118.668 119.800 0.082 0.000 2.135 53 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 53 Q C 1.934 177.978 176.000 0.073 0.000 0.981 53 Q CA 2.082 57.921 55.803 0.060 0.000 0.856 53 Q CB -0.521 28.244 28.738 0.046 0.000 0.902 53 Q HN 0.712 nan 8.270 nan 0.000 0.425 54 H N 0.631 119.714 119.070 0.023 0.000 2.357 54 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 54 H C 1.721 177.065 175.328 0.027 0.000 1.082 54 H CA 1.525 57.587 56.048 0.023 0.000 1.342 54 H CB -0.055 29.722 29.762 0.024 0.000 1.389 54 H HN 0.144 nan 8.280 nan 0.000 0.511 55 I N 0.179 120.738 120.570 -0.018 0.000 2.614 55 I HA -0.153 4.017 4.170 -0.000 0.000 0.258 55 I C 2.390 178.477 176.117 -0.052 0.000 1.189 55 I CA 1.123 62.387 61.300 -0.060 0.000 1.462 55 I CB -0.227 37.786 38.000 0.021 0.000 1.092 55 I HN 0.459 nan 8.210 nan 0.000 0.442 56 E N 1.095 121.277 120.200 -0.030 0.000 2.046 56 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 56 E C 2.356 178.929 176.600 -0.045 0.000 0.982 56 E CA 0.784 57.174 56.400 -0.018 0.000 0.800 56 E CB 0.058 29.758 29.700 -0.001 0.000 0.756 56 E HN 0.286 nan 8.360 nan 0.000 0.449 57 R N 0.464 120.919 120.500 -0.075 0.000 2.120 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 57 R C 2.395 178.637 176.300 -0.097 0.000 1.123 57 R CA 0.834 56.885 56.100 -0.081 0.000 0.975 57 R CB -0.128 30.123 30.300 -0.081 0.000 0.866 57 R HN 0.216 nan 8.270 nan 0.000 0.446 58 L N 0.480 121.619 121.223 -0.140 0.000 2.046 58 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 58 L C 2.375 179.247 176.870 0.002 0.000 1.077 58 L CA 1.222 56.024 54.840 -0.064 0.000 0.747 58 L CB -0.367 41.666 42.059 -0.043 0.000 0.896 58 L HN 0.292 nan 8.230 nan 0.000 0.432 59 L N -0.469 120.756 121.223 0.005 0.000 2.056 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 59 L C 2.631 179.472 176.870 -0.049 0.000 1.078 59 L CA 1.363 56.204 54.840 0.001 0.000 0.749 59 L CB -0.471 41.598 42.059 0.016 0.000 0.901 59 L HN 0.200 nan 8.230 nan 0.000 0.433 60 K N -0.104 120.265 120.400 -0.052 0.000 2.097 60 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 60 K C 1.665 178.210 176.600 -0.092 0.000 1.049 60 K CA 1.484 57.731 56.287 -0.067 0.000 0.933 60 K CB -0.191 32.275 32.500 -0.056 0.000 0.717 60 K HN 0.287 nan 8.250 nan 0.000 0.442 61 D N 1.182 121.527 120.400 -0.092 0.000 2.144 61 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 61 D C 1.853 178.053 176.300 -0.167 0.000 0.978 61 D CA 0.652 54.584 54.000 -0.113 0.000 0.833 61 D CB -0.200 40.551 40.800 -0.080 0.000 0.961 61 D HN 0.087 nan 8.370 nan 0.000 0.470 62 L N 0.570 121.684 121.223 -0.182 0.000 2.042 62 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 62 L C 2.256 179.005 176.870 -0.202 0.000 1.076 62 L CA 0.963 55.653 54.840 -0.249 0.000 0.749 62 L CB -0.082 41.802 42.059 -0.291 0.000 0.893 62 L HN -0.044 nan 8.230 nan 0.000 0.432 63 V N -0.620 119.199 119.914 -0.158 0.000 2.261 63 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 63 V C 2.520 178.493 176.094 -0.202 0.000 1.047 63 V CA 2.385 64.599 62.300 -0.143 0.000 1.015 63 V CB -0.846 30.914 31.823 -0.105 0.000 0.642 63 V HN 0.497 nan 8.190 nan 0.000 0.446 64 T N -0.566 113.845 114.554 -0.238 0.000 2.665 64 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 64 T C 1.903 176.197 174.700 -0.677 0.000 1.035 64 T CA 2.090 63.968 62.100 -0.369 0.000 1.151 64 T CB -0.259 68.423 68.868 -0.311 0.000 0.862 64 T HN 0.501 nan 8.240 nan 0.000 0.438 65 E N 1.142 121.007 120.200 -0.559 0.000 2.038 65 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 65 E C 2.083 178.484 176.600 -0.332 0.000 1.000 65 E CA 1.259 57.339 56.400 -0.533 0.000 0.803 65 E CB -0.367 29.189 29.700 -0.241 0.000 0.750 65 E HN 0.413 nan 8.360 nan 0.000 0.448 66 N N -0.508 118.055 118.700 -0.227 0.000 2.272 66 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 66 N C 1.337 176.789 175.510 -0.096 0.000 1.014 66 N CA 1.385 54.360 53.050 -0.126 0.000 0.870 66 N CB -0.191 38.239 38.487 -0.096 0.000 0.975 66 N HN 0.236 nan 8.380 nan 0.000 0.433 67 A N -0.804 121.920 122.820 -0.160 0.000 2.016 67 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 67 A C 0.688 178.292 177.584 0.034 0.000 1.162 67 A CA 0.420 52.407 52.037 -0.083 0.000 0.662 67 A CB -0.760 18.169 19.000 -0.117 0.000 0.812 67 A HN 0.394 nan 8.150 nan 0.000 0.450 68 Y N 0.994 121.278 120.300 -0.027 0.000 2.711 68 Y HA 0.016 4.566 4.550 -0.000 0.000 0.359 68 Y C 1.014 176.901 175.900 -0.022 0.000 1.199 68 Y CA -0.668 57.418 58.100 -0.024 0.000 1.275 68 Y CB -1.849 36.595 38.460 -0.028 0.000 1.235 68 Y HN 0.269 nan 8.280 nan 0.000 0.472 69 L N -0.868 120.361 121.223 0.011 0.000 4.571 69 L HA -0.333 4.007 4.340 -0.000 0.000 0.547 69 L C 1.123 177.999 176.870 0.010 0.000 0.909 69 L CA 0.557 55.403 54.840 0.010 0.000 0.901 69 L CB -1.561 40.506 42.059 0.013 0.000 1.881 69 L HN 0.404 nan 8.230 nan 0.000 0.984 70 A N -0.259 122.565 122.820 0.006 0.000 2.569 70 A HA 0.370 4.690 4.320 -0.000 0.000 0.288 70 A C 0.991 178.573 177.584 -0.004 0.000 1.326 70 A CA 1.183 53.220 52.037 -0.000 0.000 0.978 70 A CB -0.145 18.850 19.000 -0.008 0.000 1.054 70 A HN 0.681 nan 8.150 nan 0.000 0.558 71 A N 2.370 125.221 122.820 0.052 0.000 1.869 71 A HA 0.650 4.970 4.320 -0.000 0.000 0.147 71 A C 1.274 178.893 177.584 0.058 0.000 1.424 71 A CA 0.905 52.959 52.037 0.029 0.000 1.956 71 A CB -1.105 17.892 19.000 -0.004 0.000 1.927 71 A HN 2.352 nan 8.150 nan 0.000 1.065 75 E N 2.370 122.307 120.200 -0.437 0.000 2.222 75 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 75 E C -1.953 174.338 176.600 -0.516 0.000 0.982 75 E CA -1.770 54.228 56.400 -0.670 0.000 0.842 75 E CB 2.027 30.925 29.700 -1.337 0.000 1.144 75 E HN 0.230 nan 8.360 nan 0.000 0.397 76 P HA -0.193 nan 4.420 nan 0.000 0.215 76 P C 1.456 178.244 177.300 -0.852 0.000 1.157 76 P CA 1.998 64.751 63.100 -0.579 0.000 0.868 76 P CB 0.168 31.509 31.700 -0.599 0.000 0.788 77 S N -1.898 113.197 115.700 -1.008 0.000 2.387 77 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 77 S C 1.876 176.460 174.600 -0.027 0.000 1.035 77 S CA 1.415 59.255 58.200 -0.599 0.000 1.014 77 S CB -1.848 61.229 63.200 -0.204 0.000 0.836 77 S HN 0.037 nan 8.310 nan 0.000 0.466 78 Y N 1.972 122.199 120.300 -0.120 0.000 2.114 78 Y HA 0.109 4.659 4.550 -0.000 0.000 0.284 78 Y C 2.481 178.394 175.900 0.021 0.000 1.143 78 Y CA -0.184 57.899 58.100 -0.028 0.000 1.135 78 Y CB -1.293 37.136 38.460 -0.053 0.000 0.980 78 Y HN 0.252 nan 8.280 nan 0.000 0.499 79 I N -1.006 119.647 120.570 0.137 0.000 2.194 79 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 79 I C 2.379 178.600 176.117 0.173 0.000 1.093 79 I CA 1.797 63.174 61.300 0.129 0.000 1.355 79 I CB -0.591 37.436 38.000 0.045 0.000 1.046 79 I HN 0.091 nan 8.210 nan 0.000 0.413 80 F N 2.010 121.965 119.950 0.008 0.000 2.075 80 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 80 F C 2.507 178.375 175.800 0.114 0.000 1.113 80 F CA 2.010 60.066 58.000 0.094 0.000 1.218 80 F CB -0.235 38.906 39.000 0.235 0.000 0.984 80 F HN -0.071 nan 8.300 nan 0.000 0.472 81 E N -0.390 120.000 120.200 0.317 0.000 2.097 81 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 81 E C 2.041 178.668 176.600 0.045 0.000 1.000 81 E CA 1.934 58.449 56.400 0.192 0.000 0.804 81 E CB -0.848 28.999 29.700 0.246 0.000 0.740 81 E HN 0.632 nan 8.360 nan 0.000 0.454 82 Y N 0.533 120.818 120.300 -0.025 0.000 2.089 82 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 82 Y C 1.913 177.752 175.900 -0.102 0.000 1.139 82 Y CA 1.896 59.968 58.100 -0.047 0.000 1.123 82 Y CB -0.544 37.900 38.460 -0.026 0.000 0.980 82 Y HN 0.043 nan 8.280 nan 0.000 0.493 83 L N -0.130 120.908 121.223 -0.308 0.000 2.042 83 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 83 L C 2.800 179.405 176.870 -0.442 0.000 1.076 83 L CA 1.289 55.870 54.840 -0.432 0.000 0.749 83 L CB -1.154 40.730 42.059 -0.292 0.000 0.893 83 L HN 0.386 nan 8.230 nan 0.000 0.432 84 A N -0.362 122.138 122.820 -0.532 0.000 1.883 84 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 84 A C 2.362 179.817 177.584 -0.214 0.000 1.186 84 A CA 2.404 54.171 52.037 -0.450 0.000 0.624 84 A CB -0.934 17.756 19.000 -0.516 0.000 0.822 84 A HN 0.390 nan 8.150 nan 0.000 0.444 85 T N -0.168 114.277 114.554 -0.181 0.000 2.622 85 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 85 T C 1.915 176.550 174.700 -0.110 0.000 1.047 85 T CA 1.827 63.876 62.100 -0.086 0.000 1.159 85 T CB -0.638 68.196 68.868 -0.056 0.000 0.863 85 T HN 0.155 nan 8.240 nan 0.000 0.422 86 V N 1.966 121.722 119.914 -0.263 0.000 2.282 86 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 86 V C 2.659 178.664 176.094 -0.148 0.000 1.057 86 V CA 1.636 63.792 62.300 -0.241 0.000 1.032 86 V CB -0.655 30.927 31.823 -0.401 0.000 0.645 86 V HN 0.435 nan 8.190 nan 0.000 0.447 87 M N -1.152 118.351 119.600 -0.162 0.000 2.080 87 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 87 M C 2.234 178.505 176.300 -0.048 0.000 1.068 87 M CA 2.043 57.275 55.300 -0.115 0.000 1.109 87 M CB -1.330 31.180 32.600 -0.150 0.000 1.342 87 M HN 0.503 nan 8.290 nan 0.000 0.405 88 Y N 1.054 121.276 120.300 -0.130 0.000 2.242 88 Y HA -0.247 4.303 4.550 -0.000 0.000 0.291 88 Y C 2.511 178.369 175.900 -0.070 0.000 1.137 88 Y CA 1.678 59.725 58.100 -0.089 0.000 1.181 88 Y CB -0.057 38.361 38.460 -0.071 0.000 0.989 88 Y HN 0.341 nan 8.280 nan 0.000 0.527 89 Q N -0.388 119.367 119.800 -0.075 0.000 2.050 89 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 89 Q C 2.281 178.187 176.000 -0.157 0.000 0.980 89 Q CA 1.261 56.988 55.803 -0.126 0.000 0.840 89 Q CB -0.126 28.584 28.738 -0.047 0.000 0.898 89 Q HN 0.332 nan 8.270 nan 0.000 0.424 90 R N 1.140 121.567 120.500 -0.122 0.000 2.096 90 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 90 R C 1.018 177.241 176.300 -0.129 0.000 1.127 90 R CA 0.872 56.911 56.100 -0.103 0.000 0.968 90 R CB -0.605 29.650 30.300 -0.076 0.000 0.861 90 R HN 0.230 nan 8.270 nan 0.000 0.440 91 R N 1.584 121.978 120.500 -0.177 0.000 2.606 91 R HA 0.059 4.399 4.340 -0.000 0.000 0.276 91 R C 0.205 176.373 176.300 -0.221 0.000 1.416 91 R CA 0.386 56.375 56.100 -0.185 0.000 1.064 91 R CB -0.080 30.105 30.300 -0.192 0.000 1.117 91 R HN -0.128 nan 8.270 nan 0.000 0.543 92 M N 2.526 122.085 119.600 -0.067 0.000 2.738 92 M HA 0.147 4.627 4.480 -0.000 0.000 0.295 92 M C -0.266 176.029 176.300 -0.007 0.000 1.266 92 M CA 0.213 55.492 55.300 -0.035 0.000 0.985 92 M CB -0.804 31.784 32.600 -0.020 0.000 1.365 92 M HN 0.794 nan 8.290 nan 0.000 0.492 93 N N 1.787 120.476 118.700 -0.017 0.000 2.716 93 N HA 0.211 4.951 4.740 -0.000 0.000 0.245 93 N C -2.949 172.561 175.510 0.001 0.000 1.495 93 N CA -0.944 52.111 53.050 0.009 0.000 0.759 93 N CB 2.033 40.515 38.487 -0.009 0.000 1.261 93 N HN -0.022 nan 8.380 nan 0.000 0.515 94 P HA 0.133 nan 4.420 nan 0.000 0.274 94 P C -0.451 176.878 177.300 0.048 0.000 1.237 94 P CA -0.321 62.766 63.100 -0.021 0.000 0.793 94 P CB 1.685 33.314 31.700 -0.118 0.000 0.977 95 L N 2.198 123.422 121.223 0.002 0.000 2.261 95 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 95 L C 0.906 177.815 176.870 0.066 0.000 1.059 95 L CA -0.524 54.348 54.840 0.053 0.000 0.816 95 L CB 0.248 42.321 42.059 0.023 0.000 1.191 95 L HN 0.471 nan 8.230 nan 0.000 0.431 96 W N 5.894 127.190 121.300 -0.007 0.000 1.539 96 W HA 0.069 4.729 4.660 -0.000 0.000 0.502 96 W C -0.558 175.968 176.519 0.011 0.000 0.689 96 W CA 0.002 57.350 57.345 0.005 0.000 2.088 96 W CB -0.129 29.340 29.460 0.014 0.000 1.686 96 W HN 0.645 nan 8.180 nan 0.000 0.211 97 N N 1.258 119.962 118.700 0.007 0.000 2.525 97 N HA 0.634 5.374 4.740 -0.000 0.000 0.270 97 N C -1.356 174.098 175.510 -0.092 0.000 1.321 97 N CA -0.766 52.291 53.050 0.012 0.000 0.797 97 N CB 1.582 40.080 38.487 0.018 0.000 1.529 97 N HN 0.016 nan 8.380 nan 0.000 0.491 98 A N 0.934 123.713 122.820 -0.068 0.000 2.319 98 A HA 0.774 5.094 4.320 -0.000 0.000 0.310 98 A C -1.002 176.469 177.584 -0.187 0.000 1.152 98 A CA -0.438 51.489 52.037 -0.184 0.000 0.783 98 A CB 0.121 19.133 19.000 0.020 0.000 1.184 98 A HN 0.620 nan 8.150 nan 0.000 0.474 99 I N 2.454 122.804 120.570 -0.366 0.000 2.569 99 I HA 0.498 4.668 4.170 -0.000 0.000 0.296 99 I C -0.802 175.239 176.117 -0.127 0.000 1.028 99 I CA -0.540 60.651 61.300 -0.181 0.000 1.082 99 I CB 2.185 40.096 38.000 -0.148 0.000 1.264 99 I HN 0.491 nan 8.210 nan 0.000 0.429 100 I N 5.655 126.256 120.570 0.051 0.000 2.447 100 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 100 I C -0.775 175.458 176.117 0.194 0.000 1.023 100 I CA -0.820 60.572 61.300 0.152 0.000 1.083 100 I CB 2.154 40.256 38.000 0.170 0.000 1.245 100 I HN 0.158 nan 8.210 nan 0.000 0.434 101 V N 5.786 125.880 119.914 0.300 0.000 2.370 101 V HA 0.675 4.795 4.120 -0.000 0.000 0.279 101 V C 0.292 176.598 176.094 0.353 0.000 1.029 101 V CA -0.316 62.198 62.300 0.357 0.000 0.870 101 V CB 1.325 33.496 31.823 0.579 0.000 0.984 101 V HN 0.812 nan 8.190 nan 0.000 0.451 102 A N 3.945 126.919 122.820 0.256 0.000 2.355 102 A HA 1.033 5.353 4.320 -0.000 0.000 0.317 102 A C 0.120 177.819 177.584 0.191 0.000 1.094 102 A CA 0.102 52.271 52.037 0.220 0.000 0.764 102 A CB 1.880 20.966 19.000 0.142 0.000 1.230 102 A HN 1.293 nan 8.150 nan 0.000 0.448 103 G N -0.801 108.114 108.800 0.191 0.000 2.340 103 G HA2 0.537 4.497 3.960 -0.000 0.000 0.299 103 G HA3 0.537 4.497 3.960 -0.000 0.000 0.299 103 G C -1.940 173.008 174.900 0.080 0.000 1.291 103 G CA -0.191 44.971 45.100 0.104 0.000 0.841 103 G HN 1.230 nan 8.290 nan 0.000 0.500 104 V N 1.524 121.449 119.914 0.019 0.000 2.444 104 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 104 V C 0.707 176.778 176.094 -0.038 0.000 1.022 104 V CA -0.625 61.673 62.300 -0.005 0.000 0.850 104 V CB 1.440 33.251 31.823 -0.020 0.000 0.992 104 V HN 0.755 nan 8.190 nan 0.000 0.426 105 Q N 3.704 123.485 119.800 -0.032 0.000 1.941 105 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 105 Q C 2.166 178.125 176.000 -0.068 0.000 0.982 105 Q CA 1.912 57.669 55.803 -0.076 0.000 0.839 105 Q CB -0.505 28.209 28.738 -0.039 0.000 0.904 105 Q HN 0.972 nan 8.270 nan 0.000 0.427 106 G N 1.342 110.128 108.800 -0.024 0.000 2.559 106 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 106 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 106 G C 0.047 174.929 174.900 -0.031 0.000 1.126 106 G CA 0.151 45.236 45.100 -0.026 0.000 0.778 106 G HN 0.213 nan 8.290 nan 0.000 0.543 107 D N 0.541 120.928 120.400 -0.022 0.000 2.423 107 D HA 0.283 4.923 4.640 -0.000 0.000 0.238 107 D C 0.437 176.730 176.300 -0.012 0.000 1.142 107 D CA 0.317 54.306 54.000 -0.018 0.000 0.884 107 D CB 0.693 41.493 40.800 0.001 0.000 1.199 107 D HN 0.182 nan 8.370 nan 0.000 0.438 108 Q N 0.726 120.506 119.800 -0.034 0.000 2.261 108 Q HA 0.439 4.779 4.340 -0.000 0.000 0.252 108 Q C -0.777 175.238 176.000 0.025 0.000 0.915 108 Q CA -0.292 55.492 55.803 -0.032 0.000 0.915 108 Q CB 0.975 29.651 28.738 -0.104 0.000 1.204 108 Q HN 0.382 nan 8.270 nan 0.000 0.421 109 F N 3.059 122.958 119.950 -0.085 0.000 2.482 109 F HA 0.660 5.187 4.527 -0.000 0.000 0.331 109 F C -1.605 174.151 175.800 -0.074 0.000 1.115 109 F CA -1.228 56.720 58.000 -0.088 0.000 0.955 109 F CB 0.988 39.935 39.000 -0.087 0.000 1.136 109 F HN 0.459 nan 8.300 nan 0.000 0.452 110 L N 7.022 127.848 121.223 -0.663 0.000 2.676 110 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 110 L C -1.409 175.099 176.870 -0.604 0.000 0.965 110 L CA -0.149 54.460 54.840 -0.386 0.000 0.920 110 L CB 1.336 43.295 42.059 -0.167 0.000 1.260 110 L HN 0.786 nan 8.230 nan 0.000 0.422 111 R N 2.775 122.955 120.500 -0.532 0.000 2.740 111 R HA 0.529 4.869 4.340 -0.000 0.000 0.273 111 R C -2.014 174.286 176.300 -0.001 0.000 0.998 111 R CA -0.705 55.084 56.100 -0.518 0.000 0.900 111 R CB 2.026 31.539 30.300 -1.312 0.000 1.223 111 R HN 0.591 nan 8.270 nan 0.000 0.466 112 Y N 2.482 122.724 120.300 -0.097 0.000 2.509 112 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 112 Y C -1.595 174.314 175.900 0.015 0.000 1.038 112 Y CA -0.750 57.326 58.100 -0.040 0.000 1.089 112 Y CB 2.017 40.294 38.460 -0.304 0.000 1.241 112 Y HN 0.345 nan 8.280 nan 0.000 0.468 113 V N 5.673 125.260 119.914 -0.545 0.000 2.969 113 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 113 V C -1.847 173.807 176.094 -0.733 0.000 1.192 113 V CA -0.446 61.579 62.300 -0.459 0.000 0.962 113 V CB 1.901 33.513 31.823 -0.352 0.000 1.045 113 V HN 1.068 nan 8.190 nan 0.000 0.428 114 N N 4.413 122.852 118.700 -0.434 0.000 2.966 114 N HA 0.426 5.166 4.740 -0.000 0.000 0.314 114 N C 0.951 176.341 175.510 -0.200 0.000 1.397 114 N CA -0.352 52.505 53.050 -0.321 0.000 0.776 114 N CB 0.787 39.191 38.487 -0.139 0.000 1.576 114 N HN 0.772 nan 8.380 nan 0.000 0.592 115 L N -2.295 118.794 121.223 -0.223 0.000 2.351 115 L HA 0.022 4.362 4.340 -0.000 0.000 0.220 115 L C 0.750 177.498 176.870 -0.204 0.000 1.127 115 L CA 1.466 56.148 54.840 -0.262 0.000 0.786 115 L CB -0.514 41.246 42.059 -0.499 0.000 0.914 115 L HN 0.449 nan 8.230 nan 0.000 0.443 116 L N 0.404 121.547 121.223 -0.133 0.000 2.567 116 L HA 0.272 4.612 4.340 -0.000 0.000 0.225 116 L C 1.636 178.546 176.870 0.067 0.000 1.119 116 L CA 0.581 55.390 54.840 -0.051 0.000 0.871 116 L CB -0.189 41.861 42.059 -0.014 0.000 1.036 116 L HN 0.630 nan 8.230 nan 0.000 0.459 117 G N 0.198 109.023 108.800 0.042 0.000 2.157 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 117 G C 0.259 175.203 174.900 0.072 0.000 0.979 117 G CA 0.031 45.200 45.100 0.115 0.000 0.650 117 G HN 0.084 nan 8.290 nan 0.000 0.529 118 V N 1.795 121.758 119.914 0.081 0.000 2.715 118 V HA 0.614 4.734 4.120 -0.000 0.000 0.299 118 V C 0.979 177.133 176.094 0.100 0.000 1.054 118 V CA 0.924 63.297 62.300 0.121 0.000 1.077 118 V CB 1.271 33.215 31.823 0.201 0.000 0.972 118 V HN 0.992 nan 8.190 nan 0.000 0.484 119 T N 2.196 116.818 114.554 0.113 0.000 2.903 119 T HA 0.852 5.202 4.350 -0.000 0.000 0.299 119 T C -1.137 173.615 174.700 0.086 0.000 1.093 119 T CA -0.692 61.455 62.100 0.080 0.000 1.002 119 T CB 2.164 71.201 68.868 0.281 0.000 1.127 119 T HN 0.921 nan 8.240 nan 0.000 0.488 120 Y N -2.116 118.279 120.300 0.159 0.000 2.732 120 Y HA 0.765 5.315 4.550 -0.000 0.000 0.342 120 Y C -1.075 174.782 175.900 -0.071 0.000 1.203 120 Y CA -1.307 56.794 58.100 0.002 0.000 1.092 120 Y CB 0.557 38.990 38.460 -0.045 0.000 1.345 120 Y HN 0.771 nan 8.280 nan 0.000 0.458 121 S N 0.755 116.519 115.700 0.108 0.000 2.599 121 S HA 0.891 5.361 4.470 -0.000 0.000 0.294 121 S C -1.131 173.464 174.600 -0.009 0.000 1.094 121 S CA -0.510 57.669 58.200 -0.034 0.000 0.931 121 S CB 1.904 64.991 63.200 -0.188 0.000 1.093 121 S HN 0.911 nan 8.310 nan 0.000 0.488 122 S N 0.311 115.986 115.700 -0.042 0.000 2.597 122 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 122 S C -2.599 171.971 174.600 -0.049 0.000 1.132 122 S CA -0.914 57.258 58.200 -0.046 0.000 0.835 122 S CB 0.865 64.038 63.200 -0.044 0.000 1.092 122 S HN 0.313 nan 8.310 nan 0.000 0.457 123 P HA 0.018 nan 4.420 nan 0.000 0.219 123 P C 0.256 177.547 177.300 -0.015 0.000 1.146 123 P CA 1.381 64.461 63.100 -0.033 0.000 0.808 123 P CB -0.032 31.653 31.700 -0.025 0.000 0.779 124 T N -3.215 111.332 114.554 -0.012 0.000 2.893 124 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 124 T C -1.020 173.686 174.700 0.010 0.000 1.027 124 T CA -0.853 61.250 62.100 0.004 0.000 0.988 124 T CB 1.360 70.230 68.868 0.003 0.000 1.043 124 T HN -0.217 nan 8.240 nan 0.000 0.461 125 L N 1.533 122.778 121.223 0.036 0.000 2.464 125 L HA 0.836 5.176 4.340 -0.000 0.000 0.266 125 L C -0.625 176.295 176.870 0.084 0.000 0.965 125 L CA -1.146 53.735 54.840 0.068 0.000 0.833 125 L CB 2.154 44.283 42.059 0.117 0.000 1.296 125 L HN 1.107 nan 8.230 nan 0.000 0.405 126 A N 1.058 123.923 122.820 0.075 0.000 2.549 126 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 126 A C -0.468 177.183 177.584 0.112 0.000 1.061 126 A CA -0.474 51.616 52.037 0.087 0.000 0.690 126 A CB 2.046 21.072 19.000 0.043 0.000 1.287 126 A HN 0.632 nan 8.150 nan 0.000 0.402 127 T N -0.641 114.013 114.554 0.167 0.000 2.944 127 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 127 T C 1.078 175.855 174.700 0.128 0.000 1.010 127 T CA 0.602 62.829 62.100 0.212 0.000 1.025 127 T CB 1.118 70.139 68.868 0.256 0.000 1.079 127 T HN 2.627 nan 8.240 nan 0.000 0.516 128 G N 1.348 110.214 108.800 0.109 0.000 2.672 128 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.324 128 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.324 128 G C 0.520 175.439 174.900 0.032 0.000 1.286 128 G CA 0.854 46.010 45.100 0.092 0.000 1.004 128 G HN 0.793 nan 8.290 nan 0.000 0.548 129 F N 2.467 122.476 119.950 0.099 0.000 2.120 129 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 129 F C 2.997 178.842 175.800 0.075 0.000 1.095 129 F CA 2.800 60.885 58.000 0.141 0.000 1.249 129 F CB -0.709 38.366 39.000 0.124 0.000 0.995 129 F HN 0.509 nan 8.300 nan 0.000 0.480 130 G N -0.944 108.001 108.800 0.243 0.000 2.462 130 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 130 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 130 G C 1.826 176.749 174.900 0.039 0.000 1.121 130 G CA 0.745 45.926 45.100 0.136 0.000 0.758 130 G HN 0.518 nan 8.290 nan 0.000 0.559 131 A N 0.299 123.073 122.820 -0.076 0.000 1.969 131 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 131 A C 2.035 179.492 177.584 -0.212 0.000 1.169 131 A CA 1.777 53.694 52.037 -0.199 0.000 0.635 131 A CB -0.491 18.300 19.000 -0.347 0.000 0.810 131 A HN 0.568 nan 8.150 nan 0.000 0.445 132 H N -1.867 117.201 119.070 -0.003 0.000 2.431 132 H HA 0.228 4.784 4.556 -0.000 0.000 0.295 132 H C 2.011 177.360 175.328 0.035 0.000 1.038 132 H CA 1.384 57.421 56.048 -0.018 0.000 1.360 132 H CB 0.063 29.769 29.762 -0.093 0.000 1.433 132 H HN 0.395 nan 8.280 nan 0.000 0.536 133 M N -0.701 119.023 119.600 0.206 0.000 2.730 133 M HA 0.230 4.710 4.480 -0.000 0.000 0.258 133 M C 2.422 178.780 176.300 0.098 0.000 1.279 133 M CA 0.628 56.025 55.300 0.162 0.000 1.183 133 M CB 0.423 33.154 32.600 0.218 0.000 1.291 133 M HN 0.267 nan 8.290 nan 0.000 0.518 134 A N 1.283 124.155 122.820 0.087 0.000 1.855 134 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 134 A C 1.854 179.454 177.584 0.028 0.000 1.191 134 A CA 1.692 53.757 52.037 0.047 0.000 0.613 134 A CB -0.808 18.216 19.000 0.041 0.000 0.829 134 A HN 0.418 nan 8.150 nan 0.000 0.442 135 N N 0.196 118.907 118.700 0.018 0.000 2.061 135 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 135 N C -0.716 174.795 175.510 0.002 0.000 1.030 135 N CA 1.972 55.022 53.050 -0.000 0.000 0.856 135 N CB -1.669 36.802 38.487 -0.026 0.000 1.023 135 N HN 0.296 nan 8.380 nan 0.000 0.424 136 P HA -0.088 nan 4.420 nan 0.000 0.217 136 P C 1.582 178.888 177.300 0.009 0.000 1.148 136 P CA 0.914 64.020 63.100 0.011 0.000 0.828 136 P CB 0.041 31.755 31.700 0.023 0.000 0.783 137 L N -1.724 119.508 121.223 0.015 0.000 2.034 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 137 L C 2.442 179.316 176.870 0.007 0.000 1.074 137 L CA 1.152 55.998 54.840 0.011 0.000 0.748 137 L CB -1.147 40.921 42.059 0.014 0.000 0.905 137 L HN -0.090 nan 8.230 nan 0.000 0.439 138 L N -0.311 120.916 121.223 0.008 0.000 2.127 138 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 138 L C 2.709 179.582 176.870 0.005 0.000 1.089 138 L CA 1.291 56.136 54.840 0.008 0.000 0.757 138 L CB -0.620 41.446 42.059 0.012 0.000 0.899 138 L HN 0.253 nan 8.230 nan 0.000 0.434 139 R N 0.097 120.597 120.500 -0.000 0.000 2.189 139 R HA -0.132 4.208 4.340 -0.000 0.000 0.223 139 R C 2.183 178.480 176.300 -0.004 0.000 1.092 139 R CA 0.792 56.888 56.100 -0.006 0.000 0.989 139 R CB -0.086 30.205 30.300 -0.014 0.000 0.876 139 R HN 0.238 nan 8.270 nan 0.000 0.457 140 K N 0.053 120.452 120.400 -0.001 0.000 2.288 140 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 140 K C 0.470 177.070 176.600 0.001 0.000 1.048 140 K CA 0.437 56.723 56.287 -0.001 0.000 0.956 140 K CB 0.343 32.843 32.500 -0.001 0.000 0.746 140 K HN -0.076 nan 8.250 nan 0.000 0.461 145 K N 0.860 121.277 120.400 0.029 0.000 2.426 145 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 145 K C 0.083 176.706 176.600 0.040 0.000 1.028 145 K CA 0.725 57.029 56.287 0.029 0.000 1.047 145 K CB 0.327 32.838 32.500 0.018 0.000 0.821 145 K HN 0.185 nan 8.250 nan 0.000 0.513 146 T N 1.979 116.570 114.554 0.061 0.000 2.795 146 T HA 0.155 4.505 4.350 -0.000 0.000 0.282 146 T C 0.183 174.951 174.700 0.114 0.000 0.980 146 T CA -0.673 61.472 62.100 0.076 0.000 1.012 146 T CB 1.569 70.492 68.868 0.092 0.000 0.936 146 T HN 0.193 nan 8.240 nan 0.000 0.457 147 T N -0.776 113.811 114.554 0.054 0.000 2.927 147 T HA 0.374 4.724 4.350 -0.000 0.000 0.281 147 T C 1.678 176.293 174.700 -0.142 0.000 0.998 147 T CA -0.921 61.193 62.100 0.023 0.000 1.019 147 T CB 0.837 69.702 68.868 -0.004 0.000 1.061 147 T HN 0.210 nan 8.240 nan 0.000 0.518 148 V N 1.110 120.816 119.914 -0.346 0.000 2.453 148 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 148 V C 2.740 178.628 176.094 -0.344 0.000 1.068 148 V CA 1.703 63.573 62.300 -0.716 0.000 1.070 148 V CB -1.514 29.949 31.823 -0.600 0.000 0.664 148 V HN 0.783 nan 8.190 nan 0.000 0.461 149 Q N 0.361 120.050 119.800 -0.185 0.000 2.020 149 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 149 Q C 2.344 178.293 176.000 -0.086 0.000 0.982 149 Q CA 1.931 57.669 55.803 -0.108 0.000 0.838 149 Q CB -0.899 27.800 28.738 -0.064 0.000 0.899 149 Q HN 0.506 nan 8.270 nan 0.000 0.423 150 V N 0.845 120.717 119.914 -0.070 0.000 2.255 150 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 150 V C 2.153 178.219 176.094 -0.046 0.000 1.051 150 V CA 1.912 64.188 62.300 -0.041 0.000 1.018 150 V CB -1.237 30.574 31.823 -0.019 0.000 0.641 150 V HN 0.466 nan 8.190 nan 0.000 0.445 151 A N -0.385 122.392 122.820 -0.071 0.000 1.851 151 A HA -0.325 3.995 4.320 -0.000 0.000 0.216 151 A C 2.285 179.832 177.584 -0.062 0.000 1.195 151 A CA 2.228 54.232 52.037 -0.055 0.000 0.622 151 A CB -0.758 18.199 19.000 -0.072 0.000 0.831 151 A HN 0.628 nan 8.150 nan 0.000 0.444 152 E N -0.526 119.605 120.200 -0.114 0.000 2.219 152 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 152 E C 1.976 178.560 176.600 -0.027 0.000 0.998 152 E CA 1.480 57.839 56.400 -0.068 0.000 0.818 152 E CB -0.108 29.540 29.700 -0.088 0.000 0.741 152 E HN 0.783 nan 8.360 nan 0.000 0.477 153 E N -0.355 119.826 120.200 -0.032 0.000 2.046 153 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 153 E C 1.978 178.572 176.600 -0.010 0.000 0.982 153 E CA 0.843 57.234 56.400 -0.014 0.000 0.800 153 E CB -0.136 29.555 29.700 -0.016 0.000 0.756 153 E HN 0.329 nan 8.360 nan 0.000 0.449 154 A N 1.717 124.530 122.820 -0.012 0.000 1.873 154 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 154 A C 2.136 179.711 177.584 -0.014 0.000 1.193 154 A CA 1.560 53.592 52.037 -0.008 0.000 0.629 154 A CB -0.720 18.280 19.000 -0.001 0.000 0.826 154 A HN 0.329 nan 8.150 nan 0.000 0.447 155 I N -0.017 120.546 120.570 -0.011 0.000 2.151 155 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 155 I C 2.531 178.615 176.117 -0.056 0.000 1.080 155 I CA 1.460 62.748 61.300 -0.020 0.000 1.339 155 I CB -1.414 36.589 38.000 0.005 0.000 1.039 155 I HN 0.159 nan 8.210 nan 0.000 0.409 156 V N 1.395 121.298 119.914 -0.019 0.000 2.490 156 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 156 V C 2.358 178.405 176.094 -0.078 0.000 1.061 156 V CA 1.937 64.225 62.300 -0.019 0.000 1.064 156 V CB -0.931 30.939 31.823 0.079 0.000 0.670 156 V HN 0.545 nan 8.190 nan 0.000 0.461 157 N N 0.526 119.197 118.700 -0.049 0.000 2.216 157 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 157 N C 1.890 177.358 175.510 -0.070 0.000 1.017 157 N CA 1.401 54.423 53.050 -0.046 0.000 0.861 157 N CB 0.077 38.556 38.487 -0.015 0.000 0.986 157 N HN 0.444 nan 8.380 nan 0.000 0.428 158 A N 1.637 124.414 122.820 -0.072 0.000 1.877 158 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 158 A C 2.238 179.747 177.584 -0.124 0.000 1.186 158 A CA 1.158 53.156 52.037 -0.065 0.000 0.620 158 A CB -0.439 18.533 19.000 -0.046 0.000 0.822 158 A HN 0.276 nan 8.150 nan 0.000 0.443 159 M N -0.741 118.716 119.600 -0.238 0.000 2.202 159 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 159 M C 2.129 178.258 176.300 -0.285 0.000 1.063 159 M CA 1.741 56.809 55.300 -0.387 0.000 1.097 159 M CB -1.243 30.810 32.600 -0.911 0.000 1.382 159 M HN 0.602 nan 8.290 nan 0.000 0.413 160 R N 0.085 120.438 120.500 -0.245 0.000 2.057 160 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 160 R C 2.126 178.231 176.300 -0.326 0.000 1.136 160 R CA 1.276 57.204 56.100 -0.286 0.000 0.952 160 R CB -0.142 29.992 30.300 -0.277 0.000 0.848 160 R HN 0.165 nan 8.270 nan 0.000 0.430 161 V N 1.844 121.676 119.914 -0.137 0.000 2.282 161 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 161 V C 2.413 178.530 176.094 0.038 0.000 1.057 161 V CA 1.929 64.257 62.300 0.048 0.000 1.032 161 V CB -0.481 31.389 31.823 0.080 0.000 0.645 161 V HN 0.370 nan 8.190 nan 0.000 0.447 162 L N -1.389 119.826 121.223 -0.013 0.000 2.083 162 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 162 L C 2.502 179.351 176.870 -0.035 0.000 1.083 162 L CA 1.913 56.736 54.840 -0.028 0.000 0.752 162 L CB -0.743 41.300 42.059 -0.027 0.000 0.899 162 L HN 0.408 nan 8.230 nan 0.000 0.433 163 Y N -0.449 119.757 120.300 -0.156 0.000 2.352 163 Y HA -0.251 4.299 4.550 0.000 0.000 0.292 163 Y C 2.319 178.220 175.900 0.002 0.000 1.136 163 Y CA 1.153 59.185 58.100 -0.113 0.000 1.227 163 Y CB -0.216 38.146 38.460 -0.162 0.000 0.991 163 Y HN 0.055 nan 8.280 nan 0.000 0.545 164 Y N -0.028 120.227 120.300 -0.074 0.000 2.243 164 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 164 Y C 2.028 177.846 175.900 -0.137 0.000 1.124 164 Y CA 1.328 59.351 58.100 -0.129 0.000 1.159 164 Y CB -0.145 38.254 38.460 -0.101 0.000 1.008 164 Y HN -0.017 nan 8.280 nan 0.000 0.527 165 R N -0.421 120.101 120.500 0.036 0.000 2.437 165 R HA 0.134 4.474 4.340 -0.000 0.000 0.257 165 R C -0.489 175.644 176.300 -0.279 0.000 0.927 165 R CA 0.098 56.167 56.100 -0.052 0.000 1.078 165 R CB -0.173 30.148 30.300 0.036 0.000 1.161 165 R HN 0.148 nan 8.270 nan 0.000 0.529 166 D N 0.680 120.823 120.400 -0.429 0.000 2.329 166 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 166 D C 0.660 176.754 176.300 -0.343 0.000 1.088 166 D CA -0.325 53.224 54.000 -0.751 0.000 0.835 166 D CB 1.637 41.962 40.800 -0.791 0.000 1.078 166 D HN 0.058 nan 8.370 nan 0.000 0.495 167 A N 4.905 127.583 122.820 -0.237 0.000 2.216 167 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 167 A C 1.446 179.002 177.584 -0.047 0.000 1.160 167 A CA 0.650 52.630 52.037 -0.095 0.000 0.725 167 A CB -0.007 18.975 19.000 -0.030 0.000 0.784 167 A HN 0.434 nan 8.150 nan 0.000 0.472 168 R N 0.359 120.828 120.500 -0.051 0.000 2.586 168 R HA 0.149 4.489 4.340 -0.000 0.000 0.336 168 R C 0.012 176.336 176.300 0.040 0.000 1.060 168 R CA 0.539 56.651 56.100 0.021 0.000 1.079 168 R CB -0.244 30.096 30.300 0.066 0.000 1.317 168 R HN 0.568 nan 8.270 nan 0.000 0.568 169 S N -0.991 114.725 115.700 0.025 0.000 2.651 169 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 169 S C 0.091 174.824 174.600 0.221 0.000 1.141 169 S CA -0.567 57.697 58.200 0.105 0.000 1.027 169 S CB 2.559 65.815 63.200 0.093 0.000 1.043 169 S HN 0.028 nan 8.310 nan 0.000 0.530 170 S N -0.533 115.308 115.700 0.236 0.000 2.621 170 S HA 0.452 4.922 4.470 -0.000 0.000 0.302 170 S C 0.752 175.407 174.600 0.091 0.000 1.093 170 S CA -0.914 57.419 58.200 0.222 0.000 1.017 170 S CB 1.541 64.828 63.200 0.144 0.000 1.077 170 S HN 0.854 nan 8.310 nan 0.000 0.517 171 R N 1.563 121.975 120.500 -0.146 0.000 2.200 171 R HA 0.157 4.497 4.340 -0.000 0.000 0.208 171 R C -0.418 175.815 176.300 -0.111 0.000 1.033 171 R CA 0.573 56.322 56.100 -0.584 0.000 1.000 171 R CB -0.128 29.814 30.300 -0.597 0.000 0.906 171 R HN 0.613 nan 8.270 nan 0.000 0.462 172 N N 0.161 118.872 118.700 0.018 0.000 2.479 172 N HA 0.269 5.009 4.740 -0.000 0.000 0.285 172 N C -1.097 174.539 175.510 0.210 0.000 1.075 172 N CA -0.361 52.732 53.050 0.071 0.000 0.967 172 N CB 1.127 39.625 38.487 0.019 0.000 1.137 172 N HN 0.098 nan 8.380 nan 0.000 0.472 173 F N -1.898 118.027 119.950 -0.041 0.000 2.711 173 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 173 F C -0.898 174.882 175.800 -0.032 0.000 1.141 173 F CA -1.077 56.909 58.000 -0.025 0.000 0.941 173 F CB 1.114 40.093 39.000 -0.036 0.000 1.349 173 F HN 0.167 nan 8.300 nan 0.000 0.464 174 S N 1.533 117.295 115.700 0.103 0.000 2.532 174 S HA 0.796 5.266 4.470 -0.000 0.000 0.301 174 S C -1.401 173.177 174.600 -0.036 0.000 1.083 174 S CA -0.733 57.407 58.200 -0.100 0.000 1.025 174 S CB 1.782 64.943 63.200 -0.066 0.000 1.056 174 S HN 0.811 nan 8.310 nan 0.000 0.494 175 L N 1.964 123.051 121.223 -0.226 0.000 2.422 175 L HA 0.899 5.239 4.340 -0.000 0.000 0.264 175 L C -1.229 175.440 176.870 -0.335 0.000 0.984 175 L CA -0.457 54.305 54.840 -0.131 0.000 0.819 175 L CB 1.612 43.691 42.059 0.033 0.000 1.330 175 L HN 0.789 nan 8.230 nan 0.000 0.410 176 A N 5.318 127.995 122.820 -0.238 0.000 2.414 176 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 176 A C -1.337 176.234 177.584 -0.022 0.000 1.054 176 A CA -0.525 51.387 52.037 -0.207 0.000 0.724 176 A CB 1.440 20.294 19.000 -0.243 0.000 1.267 176 A HN 0.630 nan 8.150 nan 0.000 0.418 177 I N 1.724 122.313 120.570 0.031 0.000 2.465 177 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 177 I C -1.277 174.919 176.117 0.132 0.000 1.014 177 I CA -0.549 60.815 61.300 0.107 0.000 1.093 177 I CB 1.995 40.048 38.000 0.089 0.000 1.267 177 I HN 0.446 nan 8.210 nan 0.000 0.431 178 I N 5.215 125.878 120.570 0.156 0.000 2.437 178 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 178 I C -0.381 175.798 176.117 0.104 0.000 1.028 178 I CA -0.059 61.307 61.300 0.110 0.000 1.142 178 I CB 1.101 39.149 38.000 0.080 0.000 1.266 178 I HN 0.491 nan 8.210 nan 0.000 0.461 179 D N 5.472 125.941 120.400 0.116 0.000 2.192 179 D HA 0.183 4.823 4.640 -0.000 0.000 0.246 179 D C 0.837 177.162 176.300 0.042 0.000 1.042 179 D CA -0.487 53.578 54.000 0.108 0.000 0.847 179 D CB 1.823 42.739 40.800 0.193 0.000 1.186 179 D HN 0.614 nan 8.370 nan 0.000 0.461 180 K N 1.978 122.379 120.400 0.002 0.000 2.574 180 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 180 K C 0.112 176.720 176.600 0.014 0.000 1.035 180 K CA 0.462 56.747 56.287 -0.004 0.000 0.982 180 K CB 0.183 32.668 32.500 -0.025 0.000 0.795 180 K HN 0.179 nan 8.250 nan 0.000 0.491 184 L N 1.753 123.018 121.223 0.068 0.000 2.280 184 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 184 L C -0.640 176.295 176.870 0.108 0.000 1.023 184 L CA -0.406 54.491 54.840 0.095 0.000 0.819 184 L CB 1.518 43.638 42.059 0.101 0.000 1.212 184 L HN 0.482 nan 8.230 nan 0.000 0.420 185 T N 5.066 119.685 114.554 0.109 0.000 2.758 185 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 185 T C -0.827 173.954 174.700 0.134 0.000 0.981 185 T CA -0.064 62.098 62.100 0.103 0.000 0.965 185 T CB 0.692 69.596 68.868 0.059 0.000 0.927 185 T HN 0.338 nan 8.240 nan 0.000 0.448 186 F N 4.197 124.155 119.950 0.014 0.000 2.382 186 F HA 0.433 4.960 4.527 -0.000 0.000 0.361 186 F C -0.006 175.790 175.800 -0.007 0.000 1.109 186 F CA -1.121 56.886 58.000 0.012 0.000 1.031 186 F CB 0.692 39.699 39.000 0.012 0.000 1.234 186 F HN 0.305 nan 8.300 nan 0.000 0.445 187 K N 6.340 126.667 120.400 -0.122 0.000 2.253 187 K HA 0.357 4.677 4.320 -0.000 0.000 0.277 187 K C -0.488 176.043 176.600 -0.115 0.000 1.053 187 K CA -0.631 55.612 56.287 -0.073 0.000 0.892 187 K CB 1.588 34.013 32.500 -0.126 0.000 1.102 187 K HN 0.550 nan 8.250 nan 0.000 0.469 188 K N 1.452 121.874 120.400 0.037 0.000 2.185 188 K HA 0.230 4.550 4.320 -0.000 0.000 0.240 188 K C -0.173 176.380 176.600 -0.078 0.000 0.983 188 K CA -0.754 55.555 56.287 0.038 0.000 0.873 188 K CB 1.048 33.647 32.500 0.165 0.000 1.118 188 K HN 0.543 nan 8.250 nan 0.000 0.441 189 N N 0.030 118.670 118.700 -0.100 0.000 2.725 189 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 189 N C -1.006 174.363 175.510 -0.235 0.000 1.103 189 N CA 0.094 53.066 53.050 -0.130 0.000 0.707 189 N CB -1.029 37.418 38.487 -0.066 0.000 1.043 189 N HN 0.206 nan 8.380 nan 0.000 0.553 190 L N 0.461 121.409 121.223 -0.458 0.000 2.476 190 L HA 0.340 4.680 4.340 -0.000 0.000 0.255 190 L C 0.778 177.343 176.870 -0.509 0.000 1.218 190 L CA 0.779 55.244 54.840 -0.625 0.000 0.819 190 L CB 0.418 41.742 42.059 -1.224 0.000 1.119 190 L HN 0.195 nan 8.230 nan 0.000 0.485 191 Q N -0.532 119.107 119.800 -0.269 0.000 2.379 191 Q HA 0.414 4.754 4.340 -0.000 0.000 0.278 191 Q C -1.512 174.557 176.000 0.114 0.000 1.068 191 Q CA -0.875 54.903 55.803 -0.041 0.000 0.816 191 Q CB 2.712 31.414 28.738 -0.060 0.000 1.387 191 Q HN 0.276 nan 8.270 nan 0.000 0.413 192 V N 3.267 123.223 119.914 0.069 0.000 2.485 192 V HA 0.056 4.176 4.120 -0.000 0.000 0.287 192 V C 0.171 176.265 176.094 -0.000 0.000 1.022 192 V CA 0.554 62.851 62.300 -0.005 0.000 1.067 192 V CB 0.368 32.043 31.823 -0.248 0.000 0.967 192 V HN 0.590 nan 8.190 nan 0.000 0.479 193 E N 3.469 123.689 120.200 0.034 0.000 2.339 193 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 193 E C -0.052 176.586 176.600 0.063 0.000 0.934 193 E CA -0.968 55.462 56.400 0.050 0.000 0.802 193 E CB 1.115 30.840 29.700 0.043 0.000 1.275 193 E HN 0.661 nan 8.360 nan 0.000 0.427 194 N N 0.440 119.191 118.700 0.086 0.000 2.727 194 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 194 N C -0.450 175.139 175.510 0.132 0.000 1.040 194 N CA 0.729 53.837 53.050 0.097 0.000 0.712 194 N CB -1.292 37.236 38.487 0.069 0.000 0.912 194 N HN 0.444 nan 8.380 nan 0.000 0.545 195 M N 0.419 120.136 119.600 0.194 0.000 2.288 195 M HA 0.224 4.704 4.480 -0.000 0.000 0.334 195 M C 0.750 177.190 176.300 0.232 0.000 1.150 195 M CA 0.089 55.551 55.300 0.271 0.000 1.118 195 M CB 1.261 34.109 32.600 0.415 0.000 1.501 195 M HN -0.133 nan 8.290 nan 0.000 0.462 196 K N 1.435 121.915 120.400 0.134 0.000 2.281 196 K HA 0.211 4.531 4.320 -0.000 0.000 0.272 196 K C -0.754 175.790 176.600 -0.093 0.000 1.048 196 K CA 0.060 56.405 56.287 0.097 0.000 0.898 196 K CB 1.209 33.776 32.500 0.111 0.000 1.128 196 K HN 0.739 nan 8.250 nan 0.000 0.460 197 W N 0.669 122.019 121.300 0.084 0.000 2.520 197 W HA 0.004 4.664 4.660 -0.000 0.000 0.272 197 W C 1.519 177.826 176.519 -0.354 0.000 0.984 197 W CA -0.309 56.913 57.345 -0.205 0.000 1.314 197 W CB 0.573 29.980 29.460 -0.087 0.000 0.945 197 W HN 0.697 nan 8.180 nan 0.000 0.596 198 D N 1.641 122.102 120.400 0.101 0.000 2.133 198 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 198 D C 1.824 178.122 176.300 -0.004 0.000 0.997 198 D CA 2.079 56.116 54.000 0.063 0.000 0.840 198 D CB -0.133 40.740 40.800 0.122 0.000 0.947 198 D HN 0.248 nan 8.370 nan 0.000 0.452 199 F N 0.671 120.656 119.950 0.059 0.000 2.373 199 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 199 F C 2.177 178.007 175.800 0.051 0.000 1.080 199 F CA 0.700 58.719 58.000 0.031 0.000 1.417 199 F CB -1.080 37.914 39.000 -0.009 0.000 1.070 199 F HN -0.049 nan 8.300 nan 0.000 0.546 200 A N 2.160 124.603 122.820 -0.628 0.000 2.024 200 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 200 A C 2.417 179.944 177.584 -0.095 0.000 1.164 200 A CA 1.905 53.733 52.037 -0.348 0.000 0.643 200 A CB -0.842 17.999 19.000 -0.265 0.000 0.806 200 A HN 0.677 nan 8.150 nan 0.000 0.451 201 K N -0.858 119.507 120.400 -0.058 0.000 2.283 201 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 201 K C 0.182 176.790 176.600 0.012 0.000 1.048 201 K CA 1.471 57.750 56.287 -0.014 0.000 0.948 201 K CB -0.202 32.297 32.500 -0.003 0.000 0.742 201 K HN 0.256 nan 8.250 nan 0.000 0.458 202 D N 0.956 121.378 120.400 0.037 0.000 2.340 202 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 202 D C 0.240 176.572 176.300 0.052 0.000 1.039 202 D CA 0.327 54.358 54.000 0.051 0.000 0.866 202 D CB 0.257 41.104 40.800 0.079 0.000 0.913 202 D HN 0.280 nan 8.370 nan 0.000 0.523 203 I N 2.583 123.183 120.570 0.050 0.000 2.312 203 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 203 I C 0.134 176.268 176.117 0.028 0.000 1.008 203 I CA -0.540 60.792 61.300 0.052 0.000 1.226 203 I CB 0.857 38.904 38.000 0.079 0.000 1.371 203 I HN -0.303 nan 8.210 nan 0.000 0.468 204 K N 5.083 125.492 120.400 0.015 0.000 2.426 204 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 204 K C 0.001 176.582 176.600 -0.032 0.000 0.941 204 K CA -0.572 55.712 56.287 -0.006 0.000 0.808 204 K CB 2.204 34.693 32.500 -0.018 0.000 1.265 204 K HN 0.703 nan 8.250 nan 0.000 0.432 205 G N 1.808 110.576 108.800 -0.054 0.000 2.692 205 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 205 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 205 G C -0.293 174.567 174.900 -0.067 0.000 1.340 205 G CA 0.503 45.499 45.100 -0.173 0.000 0.896 205 G HN 0.975 nan 8.290 nan 0.000 0.570 206 Y N -1.847 118.460 120.300 0.012 0.000 2.738 206 Y HA 0.617 5.167 4.550 -0.000 0.000 0.249 206 Y C 1.346 177.252 175.900 0.011 0.000 1.153 206 Y CA 0.153 58.261 58.100 0.013 0.000 1.165 206 Y CB -0.011 38.455 38.460 0.011 0.000 1.235 206 Y HN 1.699 nan 8.280 nan 0.000 0.559 207 G N 0.549 109.311 108.800 -0.064 0.000 4.444 207 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.158 207 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.158 207 G C 1.005 175.863 174.900 -0.070 0.000 1.789 207 G CA 0.320 45.410 45.100 -0.016 0.000 0.886 207 G HN 0.348 nan 8.290 nan 0.000 0.284 208 T N -0.803 113.672 114.554 -0.131 0.000 3.023 208 T HA 0.284 4.634 4.350 -0.000 0.000 0.249 208 T C 1.136 175.763 174.700 -0.123 0.000 1.050 208 T CA 1.112 63.152 62.100 -0.101 0.000 1.088 208 T CB 0.148 68.972 68.868 -0.074 0.000 0.946 208 T HN 0.456 nan 8.240 nan 0.000 0.480 209 Q N 1.522 121.201 119.800 -0.202 0.000 2.269 209 Q HA 0.049 4.389 4.340 -0.000 0.000 0.300 209 Q C 0.677 176.616 176.000 -0.101 0.000 1.070 209 Q CA 0.454 56.159 55.803 -0.164 0.000 0.957 209 Q CB 0.584 29.186 28.738 -0.227 0.000 1.131 209 Q HN 0.417 nan 8.270 nan 0.000 0.377 210 K N 3.947 124.306 120.400 -0.068 0.000 2.276 210 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 210 K C 0.875 177.455 176.600 -0.035 0.000 1.052 210 K CA 0.376 56.636 56.287 -0.044 0.000 0.984 210 K CB 0.217 32.697 32.500 -0.033 0.000 0.836 210 K HN 0.682 nan 8.250 nan 0.000 0.490 211 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 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494