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 3e47_1_M 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 0.000 174.767 174.700 0.111 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.110 0.000 1.349 -8 T CB 0.000 68.921 68.868 0.089 0.000 0.612 -7 Q N 1.761 121.675 119.800 0.190 0.000 3.232 -7 Q HA 0.799 5.139 4.340 -0.000 0.000 0.348 -7 Q C -1.611 174.294 176.000 -0.157 0.000 0.877 -7 Q CA -1.145 54.685 55.803 0.045 0.000 0.835 -7 Q CB 1.665 30.435 28.738 0.054 0.000 1.450 -7 Q HN 0.645 nan 8.270 nan 0.000 0.471 -6 Q N -0.508 119.035 119.800 -0.428 0.000 2.378 -6 Q HA 0.527 4.867 4.340 -0.000 0.000 0.262 -6 Q C -2.906 172.654 176.000 -0.733 0.000 0.978 -6 Q CA -1.878 53.445 55.803 -0.800 0.000 0.918 -6 Q CB 2.261 30.744 28.738 -0.426 0.000 1.415 -6 Q HN 0.447 nan 8.270 nan 0.000 0.409 -5 P HA 0.147 nan 4.420 nan 0.000 0.270 -5 P C -0.604 176.488 177.300 -0.346 0.000 1.223 -5 P CA -0.110 62.634 63.100 -0.592 0.000 0.785 -5 P CB 1.398 32.705 31.700 -0.655 0.000 0.923 -4 I N 0.380 120.828 120.570 -0.202 0.000 3.626 -4 I HA 0.075 4.245 4.170 -0.000 0.000 0.256 -4 I C 0.295 176.357 176.117 -0.091 0.000 1.105 -4 I CA 0.217 61.400 61.300 -0.195 0.000 1.656 -4 I CB -0.012 37.906 38.000 -0.136 0.000 1.672 -4 I HN -0.013 nan 8.210 nan 0.000 0.421 -3 V N 2.626 122.581 119.914 0.070 0.000 2.432 -3 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 -3 V C -0.170 176.008 176.094 0.139 0.000 1.046 -3 V CA -0.067 62.355 62.300 0.203 0.000 0.945 -3 V CB 0.555 32.571 31.823 0.321 0.000 0.992 -3 V HN 0.538 nan 8.190 nan 0.000 0.471 -2 T N 1.990 116.629 114.554 0.142 0.000 2.906 -2 T HA 0.830 5.180 4.350 -0.000 0.000 0.295 -2 T C -0.025 174.764 174.700 0.149 0.000 1.075 -2 T CA -0.337 61.840 62.100 0.129 0.000 1.005 -2 T CB 2.040 70.967 68.868 0.099 0.000 1.136 -2 T HN 0.804 nan 8.240 nan 0.000 0.498 2 S N 0.052 115.860 115.700 0.180 0.000 2.537 2 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 2 S C -0.493 174.184 174.600 0.127 0.000 1.335 2 S CA -0.071 58.227 58.200 0.163 0.000 1.025 2 S CB 0.270 63.565 63.200 0.158 0.000 0.836 2 S HN 0.627 nan 8.310 nan 0.000 0.523 3 V N 4.129 124.119 119.914 0.126 0.000 2.559 3 V HA 0.325 4.445 4.120 -0.000 0.000 0.289 3 V C -0.256 175.902 176.094 0.106 0.000 1.036 3 V CA -0.637 61.731 62.300 0.112 0.000 0.887 3 V CB 1.275 33.175 31.823 0.128 0.000 1.022 3 V HN 0.783 nan 8.190 nan 0.000 0.442 4 I N 3.095 123.708 120.570 0.071 0.000 2.607 4 I HA 1.011 5.181 4.170 -0.000 0.000 0.305 4 I C -0.260 175.895 176.117 0.063 0.000 0.995 4 I CA -0.213 61.124 61.300 0.061 0.000 1.148 4 I CB 2.136 40.154 38.000 0.029 0.000 1.323 4 I HN 0.725 nan 8.210 nan 0.000 0.461 5 S N 6.258 121.997 115.700 0.065 0.000 2.565 5 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 5 S C -0.819 173.816 174.600 0.060 0.000 1.144 5 S CA -0.893 57.348 58.200 0.070 0.000 0.849 5 S CB 1.721 64.972 63.200 0.086 0.000 1.103 5 S HN 1.132 nan 8.310 nan 0.000 0.455 6 M N 0.191 119.832 119.600 0.068 0.000 2.721 6 M HA 0.719 5.199 4.480 -0.000 0.000 0.271 6 M C -2.216 174.130 176.300 0.077 0.000 1.259 6 M CA -0.907 54.428 55.300 0.060 0.000 0.835 6 M CB 2.187 34.825 32.600 0.063 0.000 1.689 6 M HN 0.790 nan 8.290 nan 0.000 0.470 7 K N 0.751 121.179 120.400 0.047 0.000 2.324 7 K HA 0.680 5.000 4.320 -0.000 0.000 0.253 7 K C -1.744 174.883 176.600 0.045 0.000 0.932 7 K CA -0.702 55.583 56.287 -0.003 0.000 0.799 7 K CB 1.630 34.084 32.500 -0.076 0.000 1.154 7 K HN 0.736 nan 8.250 nan 0.000 0.425 8 Y N -1.579 118.723 120.300 0.004 0.000 2.654 8 Y HA 0.348 4.898 4.550 0.000 0.000 0.327 8 Y C -0.609 175.293 175.900 0.003 0.000 1.122 8 Y CA -1.659 56.443 58.100 0.003 0.000 1.227 8 Y CB -0.056 38.408 38.460 0.006 0.000 1.370 8 Y HN 0.723 nan 8.280 nan 0.000 0.528 9 D N 1.177 121.668 120.400 0.151 0.000 2.518 9 D HA -0.110 4.530 4.640 -0.000 0.000 0.270 9 D C 0.793 177.061 176.300 -0.053 0.000 1.338 9 D CA 0.530 54.559 54.000 0.048 0.000 0.983 9 D CB -0.436 40.429 40.800 0.109 0.000 1.126 9 D HN 0.772 nan 8.370 nan 0.000 0.543 10 N N 1.570 120.251 118.700 -0.032 0.000 1.763 10 N HA -0.291 4.449 4.740 -0.000 0.000 0.220 10 N C 0.496 175.995 175.510 -0.018 0.000 1.280 10 N CA 1.984 55.023 53.050 -0.019 0.000 0.885 10 N CB -0.887 37.592 38.487 -0.013 0.000 1.341 10 N HN 0.615 nan 8.380 nan 0.000 0.667 11 G N -1.691 106.456 108.800 -1.089 0.000 3.183 11 G HA2 0.686 4.646 3.960 -0.000 0.000 0.247 11 G HA3 0.686 4.646 3.960 -0.000 0.000 0.247 11 G C -0.906 173.484 174.900 -0.850 0.000 1.211 11 G CA -0.100 44.553 45.100 -0.745 0.000 0.835 11 G HN 0.794 nan 8.290 nan 0.000 0.604 12 V N -2.283 117.466 119.914 -0.274 0.000 3.078 12 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 12 V C 0.049 176.274 176.094 0.218 0.000 1.138 12 V CA -0.801 61.489 62.300 -0.016 0.000 1.007 12 V CB 1.744 33.571 31.823 0.007 0.000 1.045 12 V HN 0.731 nan 8.190 nan 0.000 0.432 13 I N 0.910 121.611 120.570 0.217 0.000 4.228 13 I HA 0.436 4.606 4.170 -0.000 0.000 0.298 13 I C 0.043 176.225 176.117 0.108 0.000 1.206 13 I CA 0.352 61.754 61.300 0.170 0.000 1.322 13 I CB 0.951 39.046 38.000 0.158 0.000 1.411 13 I HN 0.488 nan 8.210 nan 0.000 0.454 14 I N 0.576 121.150 120.570 0.007 0.000 2.918 14 I HA 0.716 4.886 4.170 -0.000 0.000 0.301 14 I C -1.051 175.082 176.117 0.028 0.000 1.312 14 I CA -0.891 60.418 61.300 0.015 0.000 1.007 14 I CB 2.357 40.350 38.000 -0.012 0.000 1.281 14 I HN 0.082 nan 8.210 nan 0.000 0.440 15 A N 2.798 125.652 122.820 0.056 0.000 2.498 15 A HA 0.616 4.936 4.320 -0.000 0.000 0.592 15 A C -1.740 175.888 177.584 0.074 0.000 0.427 15 A CA -0.149 51.931 52.037 0.072 0.000 0.319 15 A CB -0.546 18.507 19.000 0.089 0.000 3.306 15 A HN 2.071 nan 8.150 nan 0.000 0.494 16 A N 1.048 123.939 122.820 0.118 0.000 2.555 16 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 16 A C -0.622 177.068 177.584 0.176 0.000 1.060 16 A CA 0.191 52.297 52.037 0.115 0.000 0.710 16 A CB 0.938 20.011 19.000 0.121 0.000 1.282 16 A HN 2.144 nan 8.150 nan 0.000 0.399 17 D N 2.716 123.207 120.400 0.152 0.000 2.738 17 D HA 0.267 4.907 4.640 -0.000 0.000 0.226 17 D C 1.171 177.580 176.300 0.181 0.000 1.070 17 D CA 1.158 55.283 54.000 0.209 0.000 1.153 17 D CB -1.024 39.870 40.800 0.156 0.000 1.141 17 D HN 1.688 nan 8.370 nan 0.000 0.459 18 T N -1.308 113.279 114.554 0.055 0.000 13.889 18 T HA -0.404 3.946 4.350 -0.000 0.000 0.419 18 T C 0.456 175.188 174.700 0.052 0.000 1.441 18 T CA 0.750 62.881 62.100 0.051 0.000 2.341 18 T CB -1.656 67.246 68.868 0.056 0.000 2.774 18 T HN 0.649 nan 8.240 nan 0.000 0.402 19 L N 3.667 124.980 121.223 0.151 0.000 3.088 19 L HA 0.347 4.687 4.340 -0.000 0.000 0.376 19 L C 0.908 177.885 176.870 0.178 0.000 1.239 19 L CA 1.564 56.498 54.840 0.158 0.000 0.807 19 L CB -0.551 41.594 42.059 0.143 0.000 1.047 19 L HN 1.389 nan 8.230 nan 0.000 0.635 20 G N 4.124 113.056 108.800 0.219 0.000 2.990 20 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 20 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 20 G C -0.682 174.363 174.900 0.242 0.000 1.498 20 G CA -0.228 45.038 45.100 0.277 0.000 1.074 20 G HN 0.776 nan 8.290 nan 0.000 0.542 21 S N 0.600 116.407 115.700 0.179 0.000 2.632 21 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 21 S C -0.859 173.851 174.600 0.184 0.000 1.260 21 S CA -0.306 57.976 58.200 0.136 0.000 1.010 21 S CB 1.339 64.603 63.200 0.106 0.000 0.965 21 S HN 0.576 nan 8.310 nan 0.000 0.534 22 Y N 1.515 121.807 120.300 -0.013 0.000 2.658 22 Y HA 0.481 5.031 4.550 -0.000 0.000 0.362 22 Y C 0.734 176.623 175.900 -0.018 0.000 1.017 22 Y CA 0.622 58.713 58.100 -0.015 0.000 1.134 22 Y CB -0.490 37.931 38.460 -0.064 0.000 1.144 22 Y HN 1.013 nan 8.280 nan 0.000 0.655 23 G N 1.452 110.233 108.800 -0.031 0.000 2.596 23 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.258 23 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.258 23 G C 1.019 175.934 174.900 0.025 0.000 1.207 23 G CA 0.347 45.421 45.100 -0.042 0.000 0.954 23 G HN 1.015 nan 8.290 nan 0.000 0.551 24 S N -0.156 115.564 115.700 0.034 0.000 2.548 24 S HA 0.489 4.959 4.470 -0.000 0.000 0.215 24 S C 1.001 175.625 174.600 0.040 0.000 0.976 24 S CA 1.146 59.367 58.200 0.035 0.000 0.908 24 S CB 0.342 63.557 63.200 0.025 0.000 0.781 24 S HN 1.590 nan 8.310 nan 0.000 0.519 25 L N 2.891 124.152 121.223 0.063 0.000 2.315 25 L HA 0.438 4.778 4.340 -0.000 0.000 0.283 25 L C -0.325 176.554 176.870 0.015 0.000 1.089 25 L CA -0.372 54.489 54.840 0.036 0.000 0.833 25 L CB 0.272 42.360 42.059 0.048 0.000 1.170 25 L HN 0.251 nan 8.230 nan 0.000 0.442 26 L N 6.544 127.763 121.223 -0.007 0.000 2.391 26 L HA 0.256 4.596 4.340 -0.000 0.000 0.249 26 L C 1.600 178.421 176.870 -0.082 0.000 1.308 26 L CA -0.037 54.800 54.840 -0.005 0.000 1.209 26 L CB -0.588 41.484 42.059 0.021 0.000 1.401 26 L HN 0.796 nan 8.230 nan 0.000 0.416 27 R N 1.770 122.157 120.500 -0.190 0.000 2.070 27 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 27 R C -0.033 175.919 176.300 -0.580 0.000 1.138 27 R CA 1.356 57.145 56.100 -0.519 0.000 0.936 27 R CB 0.201 29.951 30.300 -0.916 0.000 0.839 27 R HN 0.233 nan 8.270 nan 0.000 0.429 28 F N -0.297 119.680 119.950 0.045 0.000 2.427 28 F HA 0.300 4.827 4.527 0.000 0.000 0.346 28 F C 0.412 176.243 175.800 0.052 0.000 1.120 28 F CA -0.814 57.211 58.000 0.042 0.000 1.033 28 F CB 1.726 40.754 39.000 0.045 0.000 1.126 28 F HN -0.067 nan 8.300 nan 0.000 0.462 29 N N 0.680 119.513 118.700 0.221 0.000 2.205 29 N HA 0.171 4.911 4.740 -0.000 0.000 0.201 29 N C 1.036 176.623 175.510 0.128 0.000 1.128 29 N CA 0.013 53.152 53.050 0.148 0.000 0.867 29 N CB 0.669 39.215 38.487 0.099 0.000 0.996 29 N HN 0.786 nan 8.380 nan 0.000 0.503 30 G N 0.192 109.073 108.800 0.136 0.000 4.291 30 G HA2 0.280 4.240 3.960 -0.000 0.000 0.304 30 G HA3 0.280 4.240 3.960 -0.000 0.000 0.304 30 G C -0.611 174.339 174.900 0.084 0.000 1.264 30 G CA -0.130 45.025 45.100 0.092 0.000 1.039 30 G HN -0.017 nan 8.290 nan 0.000 0.578 31 V N 0.962 120.942 119.914 0.109 0.000 2.333 31 V HA 0.273 4.393 4.120 -0.000 0.000 0.274 31 V C -0.151 176.009 176.094 0.109 0.000 1.028 31 V CA -0.901 61.458 62.300 0.097 0.000 0.851 31 V CB 1.261 33.157 31.823 0.120 0.000 1.000 31 V HN 0.383 nan 8.190 nan 0.000 0.456 32 E N 4.672 124.932 120.200 0.100 0.000 2.229 32 E HA 0.303 4.653 4.350 -0.000 0.000 0.283 32 E C 0.578 177.258 176.600 0.134 0.000 1.030 32 E CA 0.007 56.489 56.400 0.136 0.000 0.836 32 E CB 0.706 30.486 29.700 0.134 0.000 1.068 32 E HN 0.499 nan 8.360 nan 0.000 0.401 33 R N 3.845 124.438 120.500 0.156 0.000 2.543 33 R HA 0.297 4.637 4.340 -0.000 0.000 0.323 33 R C -0.214 176.181 176.300 0.159 0.000 1.002 33 R CA -0.197 55.987 56.100 0.141 0.000 1.106 33 R CB 0.384 30.763 30.300 0.133 0.000 1.280 33 R HN 0.383 nan 8.270 nan 0.000 0.549 34 L N 2.436 123.791 121.223 0.219 0.000 2.280 34 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 34 L C -0.475 176.565 176.870 0.284 0.000 1.023 34 L CA -0.695 54.305 54.840 0.266 0.000 0.819 34 L CB 1.576 43.814 42.059 0.300 0.000 1.212 34 L HN -0.055 nan 8.230 nan 0.000 0.420 35 I N 5.136 125.821 120.570 0.190 0.000 2.330 35 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 35 I C -2.329 173.857 176.117 0.114 0.000 1.025 35 I CA -2.299 59.072 61.300 0.117 0.000 1.197 35 I CB 1.133 39.179 38.000 0.076 0.000 1.358 35 I HN 0.215 nan 8.210 nan 0.000 0.467 36 P HA 0.241 nan 4.420 nan 0.000 0.286 36 P C -0.462 176.850 177.300 0.020 0.000 1.269 36 P CA -0.296 62.847 63.100 0.070 0.000 0.787 36 P CB 1.220 32.926 31.700 0.011 0.000 0.920 37 V N 3.829 123.759 119.914 0.026 0.000 2.304 37 V HA 0.630 4.750 4.120 -0.000 0.000 0.278 37 V C 0.912 177.001 176.094 -0.008 0.000 1.018 37 V CA 0.429 62.730 62.300 0.000 0.000 0.814 37 V CB 0.139 31.965 31.823 0.005 0.000 1.021 37 V HN 1.012 nan 8.190 nan 0.000 0.440 38 G N 5.314 114.103 108.800 -0.019 0.000 2.498 38 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 38 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 38 G C -0.031 174.865 174.900 -0.006 0.000 1.170 38 G CA 0.393 45.481 45.100 -0.019 0.000 0.944 38 G HN 1.074 nan 8.290 nan 0.000 0.567 39 D N -0.348 120.051 120.400 -0.002 0.000 2.692 39 D HA 0.214 4.854 4.640 -0.000 0.000 0.290 39 D C 0.624 176.934 176.300 0.017 0.000 1.455 39 D CA 0.583 54.591 54.000 0.013 0.000 0.796 39 D CB -1.250 39.556 40.800 0.009 0.000 1.131 39 D HN 0.932 nan 8.370 nan 0.000 0.467 40 N N -1.558 117.146 118.700 0.007 0.000 2.036 40 N HA 0.066 4.806 4.740 -0.000 0.000 0.228 40 N C -0.711 174.801 175.510 0.003 0.000 1.368 40 N CA -0.428 52.621 53.050 -0.001 0.000 0.846 40 N CB 0.964 39.430 38.487 -0.034 0.000 1.145 40 N HN -0.128 nan 8.380 nan 0.000 0.502 41 T N 0.946 115.510 114.554 0.017 0.000 2.916 41 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 41 T C -1.252 173.495 174.700 0.077 0.000 1.031 41 T CA -0.463 61.656 62.100 0.033 0.000 0.993 41 T CB 2.898 71.762 68.868 -0.007 0.000 1.045 41 T HN -0.080 nan 8.240 nan 0.000 0.454 42 V N 2.967 122.948 119.914 0.112 0.000 2.623 42 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 42 V C -0.668 175.513 176.094 0.146 0.000 1.054 42 V CA -0.765 61.623 62.300 0.147 0.000 0.882 42 V CB 2.127 34.058 31.823 0.181 0.000 1.002 42 V HN 0.748 nan 8.190 nan 0.000 0.424 43 V N 3.876 123.873 119.914 0.138 0.000 2.357 43 V HA 0.691 4.811 4.120 -0.000 0.000 0.284 43 V C 0.740 176.910 176.094 0.127 0.000 1.018 43 V CA -0.303 62.075 62.300 0.129 0.000 0.841 43 V CB 1.629 33.514 31.823 0.103 0.000 0.991 43 V HN 0.946 nan 8.190 nan 0.000 0.437 44 G N 5.285 114.160 108.800 0.124 0.000 2.332 44 G HA2 0.733 4.693 3.960 -0.000 0.000 0.310 44 G HA3 0.733 4.693 3.960 -0.000 0.000 0.310 44 G C -0.815 174.142 174.900 0.096 0.000 1.123 44 G CA -0.400 44.771 45.100 0.118 0.000 0.873 44 G HN 0.607 nan 8.290 nan 0.000 0.460 45 I N 1.562 122.189 120.570 0.095 0.000 2.545 45 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 45 I C 0.123 176.298 176.117 0.097 0.000 1.040 45 I CA -0.726 60.621 61.300 0.078 0.000 1.068 45 I CB 2.492 40.535 38.000 0.072 0.000 1.251 45 I HN 0.597 nan 8.210 nan 0.000 0.424 46 S N 3.470 119.227 115.700 0.095 0.000 2.599 46 S HA 1.015 5.485 4.470 -0.000 0.000 0.294 46 S C -0.183 174.497 174.600 0.135 0.000 1.094 46 S CA -0.088 58.187 58.200 0.124 0.000 0.931 46 S CB 2.384 65.668 63.200 0.141 0.000 1.093 46 S HN 1.316 nan 8.310 nan 0.000 0.488 47 G N 1.139 110.038 108.800 0.165 0.000 2.378 47 G HA2 0.012 3.972 3.960 -0.000 0.000 0.198 47 G HA3 0.012 3.972 3.960 -0.000 0.000 0.198 47 G C -1.055 173.956 174.900 0.184 0.000 1.223 47 G CA -0.237 44.990 45.100 0.213 0.000 1.088 47 G HN 1.076 nan 8.290 nan 0.000 0.530 48 D N 0.518 121.045 120.400 0.211 0.000 2.450 48 D HA 0.321 4.961 4.640 -0.000 0.000 0.247 48 D C 1.904 178.278 176.300 0.122 0.000 1.162 48 D CA -0.281 53.801 54.000 0.136 0.000 0.879 48 D CB 0.314 41.198 40.800 0.140 0.000 1.163 48 D HN 0.326 nan 8.370 nan 0.000 0.472 49 I N 2.789 123.424 120.570 0.109 0.000 2.353 49 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 49 I C 2.392 178.557 176.117 0.081 0.000 1.119 49 I CA 0.959 62.319 61.300 0.099 0.000 1.417 49 I CB -1.508 36.556 38.000 0.107 0.000 1.078 49 I HN 0.567 nan 8.210 nan 0.000 0.421 50 S N 0.533 116.278 115.700 0.075 0.000 2.382 50 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 50 S C 1.658 176.311 174.600 0.088 0.000 1.027 50 S CA 1.329 59.568 58.200 0.065 0.000 0.991 50 S CB -0.350 62.880 63.200 0.050 0.000 0.823 50 S HN 0.337 nan 8.310 nan 0.000 0.469 51 D N 1.182 121.640 120.400 0.097 0.000 2.117 51 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 51 D C 1.903 178.292 176.300 0.147 0.000 0.982 51 D CA 1.217 55.290 54.000 0.121 0.000 0.828 51 D CB -0.445 40.428 40.800 0.122 0.000 0.967 51 D HN 0.464 nan 8.370 nan 0.000 0.464 52 M N 0.542 120.211 119.600 0.114 0.000 2.073 52 M HA -0.276 4.204 4.480 -0.000 0.000 0.258 52 M C 1.964 178.315 176.300 0.085 0.000 1.070 52 M CA 1.668 57.025 55.300 0.094 0.000 1.103 52 M CB -0.100 32.553 32.600 0.087 0.000 1.321 52 M HN -0.060 nan 8.290 nan 0.000 0.405 53 Q N -1.326 118.523 119.800 0.080 0.000 2.197 53 Q HA -0.295 4.045 4.340 -0.000 0.000 0.207 53 Q C 1.900 177.943 176.000 0.072 0.000 0.984 53 Q CA 2.153 57.992 55.803 0.060 0.000 0.869 53 Q CB -0.547 28.219 28.738 0.047 0.000 0.906 53 Q HN 0.726 nan 8.270 nan 0.000 0.426 54 H N 0.675 119.759 119.070 0.023 0.000 2.333 54 H HA -0.020 4.536 4.556 -0.000 0.000 0.302 54 H C 1.785 177.129 175.328 0.026 0.000 1.075 54 H CA 1.487 57.548 56.048 0.022 0.000 1.348 54 H CB -0.024 29.751 29.762 0.022 0.000 1.393 54 H HN 0.135 nan 8.280 nan 0.000 0.509 55 I N 0.335 120.909 120.570 0.005 0.000 2.454 55 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 55 I C 2.358 178.447 176.117 -0.046 0.000 1.156 55 I CA 1.437 62.714 61.300 -0.039 0.000 1.433 55 I CB -0.447 37.572 38.000 0.031 0.000 1.082 55 I HN 0.489 nan 8.210 nan 0.000 0.432 56 E N 1.503 121.689 120.200 -0.024 0.000 2.047 56 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 56 E C 2.409 178.981 176.600 -0.047 0.000 0.987 56 E CA 1.040 57.429 56.400 -0.017 0.000 0.799 56 E CB 0.027 29.728 29.700 0.000 0.000 0.752 56 E HN 0.290 nan 8.360 nan 0.000 0.449 57 R N 0.376 120.830 120.500 -0.077 0.000 2.081 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 57 R C 2.494 178.730 176.300 -0.107 0.000 1.131 57 R CA 1.098 57.145 56.100 -0.087 0.000 0.960 57 R CB -0.217 30.028 30.300 -0.091 0.000 0.856 57 R HN 0.237 nan 8.270 nan 0.000 0.436 58 L N 0.602 121.729 121.223 -0.159 0.000 2.042 58 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 58 L C 2.448 179.305 176.870 -0.022 0.000 1.076 58 L CA 1.332 56.122 54.840 -0.083 0.000 0.749 58 L CB -0.446 41.580 42.059 -0.055 0.000 0.893 58 L HN 0.316 nan 8.230 nan 0.000 0.432 59 L N -0.447 120.767 121.223 -0.015 0.000 2.046 59 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 59 L C 2.648 179.480 176.870 -0.064 0.000 1.077 59 L CA 1.370 56.197 54.840 -0.021 0.000 0.747 59 L CB -0.411 41.649 42.059 0.002 0.000 0.896 59 L HN 0.213 nan 8.230 nan 0.000 0.432 60 K N -0.163 120.199 120.400 -0.063 0.000 2.097 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 60 K C 1.603 178.143 176.600 -0.100 0.000 1.049 60 K CA 1.448 57.691 56.287 -0.074 0.000 0.933 60 K CB -0.167 32.297 32.500 -0.060 0.000 0.717 60 K HN 0.279 nan 8.250 nan 0.000 0.442 61 D N 1.044 121.383 120.400 -0.102 0.000 2.219 61 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 61 D C 1.791 177.983 176.300 -0.181 0.000 0.970 61 D CA 0.614 54.539 54.000 -0.126 0.000 0.851 61 D CB -0.067 40.679 40.800 -0.091 0.000 0.943 61 D HN 0.113 nan 8.370 nan 0.000 0.488 62 L N 0.291 121.399 121.223 -0.191 0.000 2.056 62 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 62 L C 2.221 178.964 176.870 -0.212 0.000 1.078 62 L CA 0.738 55.423 54.840 -0.257 0.000 0.749 62 L CB 0.012 41.894 42.059 -0.295 0.000 0.901 62 L HN -0.060 nan 8.230 nan 0.000 0.433 63 V N -0.612 119.202 119.914 -0.166 0.000 2.244 63 V HA -0.299 3.821 4.120 -0.000 0.000 0.244 63 V C 2.520 178.493 176.094 -0.200 0.000 1.042 63 V CA 2.357 64.569 62.300 -0.146 0.000 1.006 63 V CB -0.770 30.990 31.823 -0.105 0.000 0.641 63 V HN 0.487 nan 8.190 nan 0.000 0.446 64 T N -0.478 113.938 114.554 -0.230 0.000 2.635 64 T HA -0.301 4.049 4.350 -0.000 0.000 0.267 64 T C 1.905 176.216 174.700 -0.648 0.000 1.040 64 T CA 2.117 64.013 62.100 -0.341 0.000 1.156 64 T CB -0.301 68.398 68.868 -0.282 0.000 0.863 64 T HN 0.461 nan 8.240 nan 0.000 0.430 65 E N 0.886 120.742 120.200 -0.573 0.000 2.110 65 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 65 E C 2.047 178.417 176.600 -0.383 0.000 0.988 65 E CA 0.898 56.935 56.400 -0.605 0.000 0.804 65 E CB -0.269 29.251 29.700 -0.299 0.000 0.745 65 E HN 0.384 nan 8.360 nan 0.000 0.458 66 N N -0.649 117.893 118.700 -0.263 0.000 2.396 66 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 66 N C 1.256 176.702 175.510 -0.108 0.000 1.028 66 N CA 1.055 54.016 53.050 -0.149 0.000 0.893 66 N CB -0.064 38.355 38.487 -0.113 0.000 0.967 66 N HN 0.200 nan 8.380 nan 0.000 0.440 67 A N -0.642 122.081 122.820 -0.163 0.000 2.016 67 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 67 A C 0.634 178.262 177.584 0.074 0.000 1.162 67 A CA 0.460 52.459 52.037 -0.064 0.000 0.662 67 A CB -0.748 18.201 19.000 -0.085 0.000 0.812 67 A HN 0.365 nan 8.150 nan 0.000 0.450 68 Y N 0.910 121.193 120.300 -0.029 0.000 2.711 68 Y HA 0.048 4.598 4.550 0.000 0.000 0.359 68 Y C 0.944 176.829 175.900 -0.024 0.000 1.199 68 Y CA -0.745 57.339 58.100 -0.026 0.000 1.275 68 Y CB -1.891 36.552 38.460 -0.029 0.000 1.235 68 Y HN 0.268 nan 8.280 nan 0.000 0.472 69 L N -0.799 120.430 121.223 0.010 0.000 4.565 69 L HA -0.317 4.023 4.340 -0.000 0.000 0.545 69 L C 1.038 177.914 176.870 0.009 0.000 0.922 69 L CA 0.546 55.392 54.840 0.010 0.000 0.862 69 L CB -1.604 40.462 42.059 0.012 0.000 1.876 69 L HN 0.377 nan 8.230 nan 0.000 0.927 70 A N -0.277 122.547 122.820 0.006 0.000 2.594 70 A HA 0.429 4.749 4.320 -0.000 0.000 0.291 70 A C 0.965 178.548 177.584 -0.002 0.000 1.374 70 A CA 1.080 53.117 52.037 -0.001 0.000 1.025 70 A CB -0.102 18.894 19.000 -0.007 0.000 1.072 70 A HN 0.696 nan 8.150 nan 0.000 0.555 71 A N 2.313 125.168 122.820 0.058 0.000 1.868 71 A HA 0.668 4.988 4.320 -0.000 0.000 0.132 71 A C 1.260 178.895 177.584 0.086 0.000 1.440 71 A CA 0.869 52.930 52.037 0.040 0.000 2.235 71 A CB -1.098 17.908 19.000 0.009 0.000 2.253 71 A HN 2.330 nan 8.150 nan 0.000 1.206 75 E N 2.902 122.938 120.200 -0.273 0.000 2.283 75 E HA 0.318 4.668 4.350 -0.000 0.000 0.267 75 E C -1.896 174.408 176.600 -0.493 0.000 1.045 75 E CA -1.698 54.340 56.400 -0.603 0.000 0.884 75 E CB 1.816 30.723 29.700 -1.323 0.000 1.106 75 E HN 0.252 nan 8.360 nan 0.000 0.408 76 P HA -0.169 nan 4.420 nan 0.000 0.216 76 P C 1.520 178.328 177.300 -0.819 0.000 1.153 76 P CA 1.808 64.577 63.100 -0.553 0.000 0.848 76 P CB 0.159 31.512 31.700 -0.578 0.000 0.787 77 S N -1.726 113.383 115.700 -0.984 0.000 2.402 77 S HA -0.251 4.219 4.470 -0.000 0.000 0.233 77 S C 1.848 176.404 174.600 -0.074 0.000 1.030 77 S CA 1.388 59.199 58.200 -0.649 0.000 1.003 77 S CB -1.738 61.283 63.200 -0.299 0.000 0.813 77 S HN 0.048 nan 8.310 nan 0.000 0.477 78 Y N 1.985 122.213 120.300 -0.119 0.000 2.184 78 Y HA 0.207 4.757 4.550 0.000 0.000 0.290 78 Y C 2.516 178.430 175.900 0.022 0.000 1.129 78 Y CA -0.391 57.694 58.100 -0.025 0.000 1.144 78 Y CB -1.068 37.360 38.460 -0.054 0.000 0.995 78 Y HN 0.244 nan 8.280 nan 0.000 0.513 79 I N -1.032 119.616 120.570 0.131 0.000 2.208 79 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 79 I C 2.345 178.572 176.117 0.183 0.000 1.097 79 I CA 1.880 63.254 61.300 0.123 0.000 1.363 79 I CB -0.752 37.276 38.000 0.047 0.000 1.051 79 I HN 0.142 nan 8.210 nan 0.000 0.413 80 F N 2.263 122.227 119.950 0.024 0.000 2.051 80 F HA -0.254 4.273 4.527 -0.000 0.000 0.296 80 F C 2.548 178.423 175.800 0.125 0.000 1.122 80 F CA 2.076 60.138 58.000 0.104 0.000 1.201 80 F CB -0.314 38.820 39.000 0.223 0.000 0.978 80 F HN -0.071 nan 8.300 nan 0.000 0.472 81 E N -0.474 119.952 120.200 0.378 0.000 2.147 81 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 81 E C 1.997 178.649 176.600 0.088 0.000 1.005 81 E CA 1.933 58.480 56.400 0.246 0.000 0.810 81 E CB -0.792 29.070 29.700 0.268 0.000 0.736 81 E HN 0.631 nan 8.360 nan 0.000 0.460 82 Y N 0.474 120.770 120.300 -0.006 0.000 2.060 82 Y HA -0.193 4.357 4.550 -0.000 0.000 0.276 82 Y C 1.989 177.832 175.900 -0.095 0.000 1.127 82 Y CA 2.013 60.091 58.100 -0.036 0.000 1.104 82 Y CB -0.752 37.696 38.460 -0.021 0.000 0.983 82 Y HN 0.032 nan 8.280 nan 0.000 0.483 83 L N 0.063 121.140 121.223 -0.243 0.000 1.997 83 L HA -0.349 3.991 4.340 -0.000 0.000 0.216 83 L C 2.785 179.408 176.870 -0.411 0.000 1.074 83 L CA 1.572 56.185 54.840 -0.378 0.000 0.763 83 L CB -1.290 40.625 42.059 -0.240 0.000 0.890 83 L HN 0.441 nan 8.230 nan 0.000 0.434 84 A N -0.507 122.005 122.820 -0.512 0.000 1.892 84 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 84 A C 2.341 179.793 177.584 -0.220 0.000 1.188 84 A CA 2.652 54.416 52.037 -0.455 0.000 0.631 84 A CB -1.083 17.589 19.000 -0.546 0.000 0.822 84 A HN 0.441 nan 8.150 nan 0.000 0.447 85 T N -0.334 114.110 114.554 -0.184 0.000 2.652 85 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 85 T C 1.900 176.530 174.700 -0.116 0.000 1.039 85 T CA 1.765 63.807 62.100 -0.096 0.000 1.153 85 T CB -0.575 68.248 68.868 -0.074 0.000 0.863 85 T HN 0.173 nan 8.240 nan 0.000 0.428 86 V N 1.881 121.635 119.914 -0.267 0.000 2.287 86 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 86 V C 2.643 178.650 176.094 -0.144 0.000 1.053 86 V CA 1.557 63.712 62.300 -0.242 0.000 1.027 86 V CB -0.618 30.975 31.823 -0.383 0.000 0.646 86 V HN 0.436 nan 8.190 nan 0.000 0.447 87 M N -1.072 118.436 119.600 -0.153 0.000 2.073 87 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 87 M C 2.224 178.495 176.300 -0.049 0.000 1.070 87 M CA 2.089 57.322 55.300 -0.112 0.000 1.103 87 M CB -1.345 31.168 32.600 -0.146 0.000 1.321 87 M HN 0.501 nan 8.290 nan 0.000 0.405 88 Y N 1.035 121.254 120.300 -0.134 0.000 2.200 88 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 88 Y C 2.546 178.399 175.900 -0.078 0.000 1.137 88 Y CA 1.681 59.724 58.100 -0.095 0.000 1.163 88 Y CB -0.105 38.309 38.460 -0.076 0.000 0.988 88 Y HN 0.333 nan 8.280 nan 0.000 0.518 89 Q N -0.339 119.414 119.800 -0.078 0.000 2.135 89 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 89 Q C 2.226 178.124 176.000 -0.169 0.000 0.981 89 Q CA 1.292 57.014 55.803 -0.136 0.000 0.856 89 Q CB -0.113 28.589 28.738 -0.060 0.000 0.902 89 Q HN 0.366 nan 8.270 nan 0.000 0.425 90 R N 1.036 121.455 120.500 -0.136 0.000 2.090 90 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 90 R C 0.962 177.174 176.300 -0.146 0.000 1.110 90 R CA 0.721 56.750 56.100 -0.118 0.000 0.973 90 R CB -0.469 29.777 30.300 -0.090 0.000 0.869 90 R HN 0.206 nan 8.270 nan 0.000 0.440 91 R N 1.547 121.931 120.500 -0.192 0.000 2.459 91 R HA 0.073 4.413 4.340 -0.000 0.000 0.301 91 R C 0.180 176.337 176.300 -0.237 0.000 1.286 91 R CA 0.364 56.345 56.100 -0.198 0.000 1.046 91 R CB -0.025 30.160 30.300 -0.192 0.000 1.071 91 R HN -0.158 nan 8.270 nan 0.000 0.512 92 M N 2.633 122.185 119.600 -0.079 0.000 2.859 92 M HA 0.159 4.639 4.480 -0.000 0.000 0.297 92 M C -0.269 176.017 176.300 -0.023 0.000 1.268 92 M CA 0.155 55.425 55.300 -0.049 0.000 1.003 92 M CB -0.916 31.666 32.600 -0.030 0.000 1.308 92 M HN 0.802 nan 8.290 nan 0.000 0.502 93 N N 1.735 120.415 118.700 -0.035 0.000 2.716 93 N HA 0.197 4.937 4.740 -0.000 0.000 0.245 93 N C -3.023 172.475 175.510 -0.019 0.000 1.495 93 N CA -0.854 52.193 53.050 -0.006 0.000 0.759 93 N CB 2.149 40.626 38.487 -0.017 0.000 1.261 93 N HN -0.008 nan 8.380 nan 0.000 0.515 94 P HA 0.147 nan 4.420 nan 0.000 0.274 94 P C -0.468 176.842 177.300 0.016 0.000 1.246 94 P CA -0.360 62.705 63.100 -0.058 0.000 0.795 94 P CB 1.682 33.272 31.700 -0.184 0.000 1.006 95 L N 1.750 122.960 121.223 -0.022 0.000 2.259 95 L HA 0.247 4.587 4.340 -0.000 0.000 0.288 95 L C 0.864 177.763 176.870 0.049 0.000 1.051 95 L CA -0.539 54.323 54.840 0.037 0.000 0.824 95 L CB 0.306 42.370 42.059 0.010 0.000 1.206 95 L HN 0.474 nan 8.230 nan 0.000 0.429 96 W N 5.791 127.081 121.300 -0.017 0.000 1.282 96 W HA 0.077 4.737 4.660 -0.000 0.000 0.527 96 W C -0.482 176.040 176.519 0.004 0.000 0.616 96 W CA 0.040 57.382 57.345 -0.004 0.000 2.357 96 W CB -0.191 29.270 29.460 0.002 0.000 1.453 96 W HN 0.654 nan 8.180 nan 0.000 0.188 97 N N 0.925 119.646 118.700 0.034 0.000 2.647 97 N HA 0.664 5.404 4.740 -0.000 0.000 0.266 97 N C -1.371 174.099 175.510 -0.066 0.000 1.373 97 N CA -0.820 52.252 53.050 0.036 0.000 0.807 97 N CB 1.609 40.114 38.487 0.031 0.000 1.513 97 N HN -0.017 nan 8.380 nan 0.000 0.505 98 A N 1.001 123.791 122.820 -0.049 0.000 2.332 98 A HA 0.708 5.028 4.320 -0.000 0.000 0.300 98 A C -1.080 176.402 177.584 -0.170 0.000 1.153 98 A CA -0.389 51.553 52.037 -0.159 0.000 0.764 98 A CB -0.010 19.014 19.000 0.041 0.000 1.174 98 A HN 0.595 nan 8.150 nan 0.000 0.467 99 I N 2.504 122.874 120.570 -0.333 0.000 2.530 99 I HA 0.516 4.686 4.170 -0.000 0.000 0.297 99 I C -0.586 175.449 176.117 -0.136 0.000 1.011 99 I CA -0.554 60.643 61.300 -0.171 0.000 1.107 99 I CB 2.084 40.001 38.000 -0.140 0.000 1.285 99 I HN 0.483 nan 8.210 nan 0.000 0.436 100 I N 5.705 126.299 120.570 0.041 0.000 2.439 100 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 100 I C -0.822 175.410 176.117 0.192 0.000 1.021 100 I CA -0.799 60.588 61.300 0.145 0.000 1.091 100 I CB 2.061 40.165 38.000 0.175 0.000 1.242 100 I HN 0.159 nan 8.210 nan 0.000 0.439 101 V N 5.852 125.947 119.914 0.302 0.000 2.364 101 V HA 0.618 4.738 4.120 -0.000 0.000 0.272 101 V C 0.387 176.698 176.094 0.363 0.000 1.036 101 V CA -0.286 62.230 62.300 0.359 0.000 0.880 101 V CB 1.312 33.480 31.823 0.576 0.000 0.991 101 V HN 0.817 nan 8.190 nan 0.000 0.460 102 A N 4.040 127.016 122.820 0.259 0.000 2.350 102 A HA 1.037 5.357 4.320 -0.000 0.000 0.324 102 A C 0.165 177.865 177.584 0.193 0.000 1.118 102 A CA 0.099 52.269 52.037 0.221 0.000 0.783 102 A CB 1.839 20.927 19.000 0.147 0.000 1.236 102 A HN 1.337 nan 8.150 nan 0.000 0.457 103 G N -0.851 108.061 108.800 0.186 0.000 2.320 103 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 103 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 103 G C -1.897 173.049 174.900 0.076 0.000 1.306 103 G CA -0.164 44.997 45.100 0.101 0.000 0.836 103 G HN 1.247 nan 8.290 nan 0.000 0.517 104 V N 1.400 121.323 119.914 0.015 0.000 2.487 104 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 104 V C 0.778 176.845 176.094 -0.045 0.000 1.028 104 V CA -0.648 61.648 62.300 -0.008 0.000 0.860 104 V CB 1.518 33.328 31.823 -0.021 0.000 0.991 104 V HN 0.766 nan 8.190 nan 0.000 0.427 105 Q N 3.563 123.335 119.800 -0.047 0.000 1.941 105 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 105 Q C 2.161 178.113 176.000 -0.079 0.000 0.982 105 Q CA 1.967 57.712 55.803 -0.097 0.000 0.839 105 Q CB -0.509 28.185 28.738 -0.073 0.000 0.904 105 Q HN 0.989 nan 8.270 nan 0.000 0.427 106 G N 1.179 109.965 108.800 -0.024 0.000 2.471 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 106 G C 0.078 174.960 174.900 -0.030 0.000 1.125 106 G CA 0.151 45.236 45.100 -0.025 0.000 0.775 106 G HN 0.237 nan 8.290 nan 0.000 0.548 107 D N 0.828 121.215 120.400 -0.022 0.000 2.506 107 D HA 0.213 4.853 4.640 -0.000 0.000 0.234 107 D C 0.507 176.801 176.300 -0.010 0.000 1.143 107 D CA 0.523 54.513 54.000 -0.017 0.000 0.871 107 D CB 0.584 41.383 40.800 -0.001 0.000 1.190 107 D HN 0.228 nan 8.370 nan 0.000 0.459 108 Q N 0.827 120.609 119.800 -0.029 0.000 2.293 108 Q HA 0.478 4.818 4.340 -0.000 0.000 0.251 108 Q C -0.726 175.296 176.000 0.037 0.000 0.930 108 Q CA -0.263 55.522 55.803 -0.029 0.000 0.893 108 Q CB 0.968 29.645 28.738 -0.102 0.000 1.215 108 Q HN 0.411 nan 8.270 nan 0.000 0.425 109 F N 2.953 122.848 119.950 -0.091 0.000 2.518 109 F HA 0.619 5.146 4.527 -0.000 0.000 0.323 109 F C -1.790 173.965 175.800 -0.074 0.000 1.129 109 F CA -1.195 56.749 58.000 -0.094 0.000 0.920 109 F CB 1.057 39.998 39.000 -0.098 0.000 1.160 109 F HN 0.445 nan 8.300 nan 0.000 0.440 110 L N 7.282 128.157 121.223 -0.580 0.000 2.611 110 L HA 0.557 4.897 4.340 -0.000 0.000 0.263 110 L C -1.388 175.165 176.870 -0.529 0.000 0.969 110 L CA -0.170 54.469 54.840 -0.334 0.000 0.894 110 L CB 1.277 43.254 42.059 -0.137 0.000 1.229 110 L HN 0.784 nan 8.230 nan 0.000 0.416 111 R N 2.612 122.821 120.500 -0.484 0.000 2.808 111 R HA 0.549 4.889 4.340 -0.000 0.000 0.272 111 R C -1.938 174.419 176.300 0.095 0.000 0.995 111 R CA -0.714 55.139 56.100 -0.411 0.000 0.917 111 R CB 2.095 31.709 30.300 -1.144 0.000 1.217 111 R HN 0.576 nan 8.270 nan 0.000 0.471 112 Y N 1.578 121.861 120.300 -0.028 0.000 2.549 112 Y HA 0.717 5.267 4.550 -0.000 0.000 0.339 112 Y C -1.540 174.353 175.900 -0.013 0.000 1.053 112 Y CA -0.658 57.417 58.100 -0.042 0.000 1.105 112 Y CB 2.031 40.291 38.460 -0.334 0.000 1.258 112 Y HN 0.310 nan 8.280 nan 0.000 0.478 113 V N 5.593 125.112 119.914 -0.659 0.000 2.882 113 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 113 V C -1.810 173.843 176.094 -0.735 0.000 1.273 113 V CA -0.466 61.531 62.300 -0.504 0.000 0.949 113 V CB 1.719 33.311 31.823 -0.385 0.000 1.071 113 V HN 1.053 nan 8.190 nan 0.000 0.432 114 N N 4.699 123.131 118.700 -0.445 0.000 3.002 114 N HA 0.452 5.192 4.740 -0.000 0.000 0.331 114 N C 0.969 176.360 175.510 -0.198 0.000 1.384 114 N CA -0.312 52.548 53.050 -0.316 0.000 0.780 114 N CB 0.674 39.090 38.487 -0.118 0.000 1.492 114 N HN 0.712 nan 8.380 nan 0.000 0.608 115 L N -2.307 118.789 121.223 -0.211 0.000 2.353 115 L HA 0.132 4.472 4.340 -0.000 0.000 0.220 115 L C 0.834 177.582 176.870 -0.203 0.000 1.133 115 L CA 1.329 56.016 54.840 -0.256 0.000 0.798 115 L CB -0.489 41.282 42.059 -0.480 0.000 0.922 115 L HN 0.419 nan 8.230 nan 0.000 0.445 116 L N 0.587 121.732 121.223 -0.130 0.000 2.567 116 L HA 0.285 4.625 4.340 -0.000 0.000 0.225 116 L C 1.606 178.512 176.870 0.060 0.000 1.119 116 L CA 0.587 55.395 54.840 -0.053 0.000 0.871 116 L CB -0.203 41.847 42.059 -0.015 0.000 1.036 116 L HN 0.611 nan 8.230 nan 0.000 0.459 117 G N 0.162 108.982 108.800 0.033 0.000 2.141 117 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 117 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 117 G C 0.239 175.168 174.900 0.048 0.000 0.982 117 G CA 0.036 45.198 45.100 0.103 0.000 0.662 117 G HN 0.083 nan 8.290 nan 0.000 0.527 118 V N 1.521 121.466 119.914 0.051 0.000 2.811 118 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 118 V C 0.945 177.066 176.094 0.045 0.000 1.063 118 V CA 0.872 63.219 62.300 0.078 0.000 1.088 118 V CB 1.371 33.287 31.823 0.155 0.000 0.982 118 V HN 1.029 nan 8.190 nan 0.000 0.485 119 T N 1.563 116.150 114.554 0.056 0.000 2.894 119 T HA 0.825 5.174 4.350 -0.000 0.000 0.309 119 T C -1.205 173.516 174.700 0.034 0.000 1.208 119 T CA -0.721 61.395 62.100 0.027 0.000 1.016 119 T CB 2.083 71.092 68.868 0.234 0.000 1.192 119 T HN 1.038 nan 8.240 nan 0.000 0.491 120 Y N -2.234 118.169 120.300 0.173 0.000 2.687 120 Y HA 0.771 5.321 4.550 -0.000 0.000 0.338 120 Y C -1.156 174.710 175.900 -0.057 0.000 1.189 120 Y CA -1.323 56.785 58.100 0.013 0.000 1.097 120 Y CB 0.567 39.006 38.460 -0.034 0.000 1.342 120 Y HN 0.769 nan 8.280 nan 0.000 0.461 121 S N 1.043 116.811 115.700 0.113 0.000 2.566 121 S HA 0.884 5.354 4.470 -0.000 0.000 0.298 121 S C -1.085 173.507 174.600 -0.014 0.000 1.083 121 S CA -0.424 57.757 58.200 -0.032 0.000 0.978 121 S CB 1.792 64.869 63.200 -0.204 0.000 1.073 121 S HN 0.943 nan 8.310 nan 0.000 0.491 122 S N 1.117 116.791 115.700 -0.042 0.000 2.565 122 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 122 S C -2.574 171.993 174.600 -0.055 0.000 1.144 122 S CA -1.035 57.132 58.200 -0.056 0.000 0.849 122 S CB 1.037 64.197 63.200 -0.066 0.000 1.103 122 S HN 0.303 nan 8.310 nan 0.000 0.455 123 P HA -0.023 nan 4.420 nan 0.000 0.218 123 P C 0.387 177.675 177.300 -0.020 0.000 1.146 123 P CA 1.578 64.654 63.100 -0.038 0.000 0.820 123 P CB -0.045 31.636 31.700 -0.031 0.000 0.778 124 T N -3.554 110.988 114.554 -0.019 0.000 2.906 124 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 124 T C -1.052 173.650 174.700 0.004 0.000 1.061 124 T CA -0.885 61.215 62.100 -0.001 0.000 1.000 124 T CB 1.430 70.296 68.868 -0.004 0.000 1.103 124 T HN -0.210 nan 8.240 nan 0.000 0.486 125 L N 1.160 122.404 121.223 0.035 0.000 2.482 125 L HA 0.832 5.172 4.340 -0.000 0.000 0.263 125 L C -0.709 176.215 176.870 0.089 0.000 0.957 125 L CA -1.158 53.725 54.840 0.071 0.000 0.836 125 L CB 2.147 44.284 42.059 0.130 0.000 1.324 125 L HN 1.140 nan 8.230 nan 0.000 0.406 126 A N 0.950 123.822 122.820 0.086 0.000 2.594 126 A HA 0.866 5.186 4.320 -0.000 0.000 0.295 126 A C -0.579 177.087 177.584 0.137 0.000 1.071 126 A CA -0.441 51.658 52.037 0.103 0.000 0.685 126 A CB 2.132 21.166 19.000 0.056 0.000 1.285 126 A HN 0.638 nan 8.150 nan 0.000 0.405 127 T N -0.947 113.719 114.554 0.187 0.000 2.950 127 T HA 0.759 5.109 4.350 -0.000 0.000 0.288 127 T C 0.988 175.792 174.700 0.174 0.000 1.035 127 T CA 0.559 62.799 62.100 0.233 0.000 1.028 127 T CB 1.129 70.162 68.868 0.276 0.000 1.109 127 T HN 2.671 nan 8.240 nan 0.000 0.514 128 G N 1.179 110.079 108.800 0.167 0.000 2.614 128 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.303 128 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.303 128 G C 0.473 175.471 174.900 0.162 0.000 1.270 128 G CA 0.715 45.916 45.100 0.167 0.000 0.988 128 G HN 0.782 nan 8.290 nan 0.000 0.551 129 F N 2.300 122.357 119.950 0.178 0.000 2.192 129 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 129 F C 2.977 178.863 175.800 0.144 0.000 1.079 129 F CA 2.608 60.727 58.000 0.199 0.000 1.303 129 F CB -0.613 38.465 39.000 0.129 0.000 1.024 129 F HN 0.544 nan 8.300 nan 0.000 0.494 130 G N -0.743 108.217 108.800 0.267 0.000 2.442 130 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 130 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 130 G C 1.876 176.813 174.900 0.062 0.000 1.141 130 G CA 0.763 45.953 45.100 0.150 0.000 0.763 130 G HN 0.485 nan 8.290 nan 0.000 0.554 131 A N 0.251 123.058 122.820 -0.022 0.000 2.019 131 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 131 A C 2.064 179.478 177.584 -0.283 0.000 1.164 131 A CA 1.945 53.865 52.037 -0.195 0.000 0.644 131 A CB -0.497 18.307 19.000 -0.326 0.000 0.805 131 A HN 0.554 nan 8.150 nan 0.000 0.449 132 H N -2.243 116.828 119.070 0.003 0.000 2.486 132 H HA 0.285 4.841 4.556 -0.000 0.000 0.287 132 H C 1.987 177.343 175.328 0.045 0.000 1.010 132 H CA 1.282 57.328 56.048 -0.002 0.000 1.324 132 H CB 0.165 29.896 29.762 -0.051 0.000 1.446 132 H HN 0.401 nan 8.280 nan 0.000 0.537 133 M N -1.009 118.708 119.600 0.196 0.000 2.925 133 M HA 0.252 4.732 4.480 -0.000 0.000 0.249 133 M C 2.416 178.768 176.300 0.087 0.000 1.439 133 M CA 0.720 56.110 55.300 0.150 0.000 1.217 133 M CB 0.261 32.978 32.600 0.195 0.000 1.245 133 M HN 0.256 nan 8.290 nan 0.000 0.552 134 A N 1.477 124.344 122.820 0.080 0.000 1.865 134 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 134 A C 1.860 179.457 177.584 0.022 0.000 1.191 134 A CA 2.040 54.102 52.037 0.042 0.000 0.623 134 A CB -1.028 17.996 19.000 0.040 0.000 0.826 134 A HN 0.463 nan 8.150 nan 0.000 0.444 135 N N 0.138 118.842 118.700 0.007 0.000 2.037 135 N HA -0.148 4.592 4.740 -0.000 0.000 0.196 135 N C -0.565 174.938 175.510 -0.012 0.000 1.034 135 N CA 2.169 55.209 53.050 -0.017 0.000 0.861 135 N CB -1.724 36.730 38.487 -0.055 0.000 1.039 135 N HN 0.282 nan 8.380 nan 0.000 0.427 136 P HA -0.118 nan 4.420 nan 0.000 0.216 136 P C 1.649 178.950 177.300 0.003 0.000 1.154 136 P CA 1.031 64.132 63.100 0.001 0.000 0.865 136 P CB -0.020 31.689 31.700 0.016 0.000 0.789 137 L N -1.757 119.473 121.223 0.010 0.000 2.023 137 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 137 L C 2.476 179.350 176.870 0.005 0.000 1.073 137 L CA 1.278 56.123 54.840 0.009 0.000 0.745 137 L CB -1.142 40.926 42.059 0.014 0.000 0.900 137 L HN -0.078 nan 8.230 nan 0.000 0.435 138 L N -0.419 120.807 121.223 0.005 0.000 2.127 138 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 138 L C 2.640 179.511 176.870 0.002 0.000 1.089 138 L CA 1.224 56.068 54.840 0.006 0.000 0.757 138 L CB -0.618 41.447 42.059 0.009 0.000 0.899 138 L HN 0.241 nan 8.230 nan 0.000 0.434 139 R N 0.227 120.723 120.500 -0.006 0.000 2.285 139 R HA -0.097 4.243 4.340 -0.000 0.000 0.213 139 R C 2.090 178.384 176.300 -0.009 0.000 1.068 139 R CA 0.664 56.756 56.100 -0.013 0.000 1.004 139 R CB -0.076 30.209 30.300 -0.024 0.000 0.873 139 R HN 0.373 nan 8.270 nan 0.000 0.467 140 K N 0.080 120.477 120.400 -0.005 0.000 2.228 140 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 140 K C 0.769 177.368 176.600 -0.001 0.000 1.051 140 K CA 0.494 56.779 56.287 -0.004 0.000 0.960 140 K CB 0.296 32.795 32.500 -0.002 0.000 0.743 140 K HN -0.060 nan 8.250 nan 0.000 0.458 145 K N 0.871 121.290 120.400 0.031 0.000 2.404 145 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 145 K C -0.010 176.615 176.600 0.041 0.000 1.023 145 K CA 0.627 56.932 56.287 0.030 0.000 1.094 145 K CB 0.486 32.997 32.500 0.019 0.000 0.841 145 K HN 0.151 nan 8.250 nan 0.000 0.523 146 T N 2.022 116.615 114.554 0.066 0.000 2.767 146 T HA 0.144 4.494 4.350 -0.000 0.000 0.284 146 T C 0.114 174.881 174.700 0.112 0.000 0.973 146 T CA -0.683 61.465 62.100 0.080 0.000 0.996 146 T CB 1.506 70.433 68.868 0.098 0.000 0.927 146 T HN 0.187 nan 8.240 nan 0.000 0.456 147 T N -0.344 114.233 114.554 0.039 0.000 2.918 147 T HA 0.339 4.689 4.350 -0.000 0.000 0.283 147 T C 1.648 176.234 174.700 -0.189 0.000 1.001 147 T CA -0.899 61.191 62.100 -0.016 0.000 1.041 147 T CB 0.884 69.737 68.868 -0.025 0.000 1.028 147 T HN 0.195 nan 8.240 nan 0.000 0.511 148 V N 1.723 121.399 119.914 -0.396 0.000 2.453 148 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 148 V C 2.764 178.667 176.094 -0.319 0.000 1.068 148 V CA 1.782 63.682 62.300 -0.666 0.000 1.070 148 V CB -1.318 30.177 31.823 -0.547 0.000 0.664 148 V HN 0.792 nan 8.190 nan 0.000 0.461 149 Q N 0.034 119.727 119.800 -0.180 0.000 2.016 149 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 149 Q C 2.314 178.263 176.000 -0.084 0.000 0.978 149 Q CA 1.813 57.553 55.803 -0.105 0.000 0.833 149 Q CB -0.780 27.919 28.738 -0.064 0.000 0.895 149 Q HN 0.528 nan 8.270 nan 0.000 0.427 150 V N 0.924 120.794 119.914 -0.073 0.000 2.237 150 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 150 V C 2.175 178.243 176.094 -0.043 0.000 1.046 150 V CA 1.869 64.144 62.300 -0.042 0.000 1.007 150 V CB -1.378 30.433 31.823 -0.021 0.000 0.638 150 V HN 0.438 nan 8.190 nan 0.000 0.445 151 A N -0.093 122.686 122.820 -0.067 0.000 1.849 151 A HA -0.343 3.977 4.320 -0.000 0.000 0.217 151 A C 2.304 179.860 177.584 -0.045 0.000 1.202 151 A CA 2.365 54.378 52.037 -0.040 0.000 0.629 151 A CB -0.813 18.155 19.000 -0.052 0.000 0.834 151 A HN 0.635 nan 8.150 nan 0.000 0.447 152 E N -0.464 119.678 120.200 -0.098 0.000 2.171 152 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 152 E C 2.008 178.597 176.600 -0.018 0.000 0.997 152 E CA 1.531 57.899 56.400 -0.053 0.000 0.810 152 E CB -0.148 29.507 29.700 -0.076 0.000 0.738 152 E HN 0.776 nan 8.360 nan 0.000 0.467 153 E N -0.145 120.040 120.200 -0.025 0.000 2.031 153 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 153 E C 1.990 178.590 176.600 -0.001 0.000 0.994 153 E CA 1.073 57.468 56.400 -0.008 0.000 0.800 153 E CB -0.208 29.485 29.700 -0.012 0.000 0.752 153 E HN 0.338 nan 8.360 nan 0.000 0.447 154 A N 1.659 124.477 122.820 -0.004 0.000 1.873 154 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 154 A C 2.178 179.760 177.584 -0.003 0.000 1.193 154 A CA 1.694 53.732 52.037 0.001 0.000 0.629 154 A CB -0.730 18.273 19.000 0.006 0.000 0.826 154 A HN 0.362 nan 8.150 nan 0.000 0.447 155 I N 0.091 120.661 120.570 0.000 0.000 2.091 155 I HA -0.228 3.942 4.170 -0.000 0.000 0.239 155 I C 2.535 178.629 176.117 -0.039 0.000 1.061 155 I CA 1.608 62.902 61.300 -0.009 0.000 1.317 155 I CB -1.482 36.526 38.000 0.014 0.000 1.031 155 I HN 0.177 nan 8.210 nan 0.000 0.401 156 V N 1.264 121.177 119.914 -0.001 0.000 2.469 156 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 156 V C 2.311 178.383 176.094 -0.037 0.000 1.064 156 V CA 2.084 64.390 62.300 0.011 0.000 1.066 156 V CB -1.176 30.702 31.823 0.092 0.000 0.667 156 V HN 0.545 nan 8.190 nan 0.000 0.461 157 N N 0.458 119.145 118.700 -0.022 0.000 2.080 157 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 157 N C 1.993 177.478 175.510 -0.042 0.000 1.036 157 N CA 1.356 54.395 53.050 -0.018 0.000 0.846 157 N CB -0.105 38.383 38.487 0.002 0.000 1.015 157 N HN 0.432 nan 8.380 nan 0.000 0.423 158 A N 1.896 124.689 122.820 -0.045 0.000 1.873 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 158 A C 2.261 179.787 177.584 -0.097 0.000 1.193 158 A CA 1.648 53.659 52.037 -0.044 0.000 0.629 158 A CB -0.630 18.349 19.000 -0.035 0.000 0.826 158 A HN 0.366 nan 8.150 nan 0.000 0.447 159 M N -0.883 118.597 119.600 -0.201 0.000 2.144 159 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 159 M C 2.223 178.380 176.300 -0.239 0.000 1.067 159 M CA 2.066 57.158 55.300 -0.346 0.000 1.095 159 M CB -1.268 30.840 32.600 -0.819 0.000 1.365 159 M HN 0.640 nan 8.290 nan 0.000 0.406 160 R N 0.216 120.600 120.500 -0.194 0.000 2.066 160 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 160 R C 2.053 178.192 176.300 -0.267 0.000 1.131 160 R CA 1.492 57.457 56.100 -0.225 0.000 0.955 160 R CB -0.161 30.023 30.300 -0.193 0.000 0.851 160 R HN 0.214 nan 8.270 nan 0.000 0.432 161 V N 1.856 121.720 119.914 -0.084 0.000 2.287 161 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 161 V C 2.479 178.604 176.094 0.051 0.000 1.053 161 V CA 1.866 64.210 62.300 0.073 0.000 1.027 161 V CB -0.511 31.364 31.823 0.087 0.000 0.646 161 V HN 0.353 nan 8.190 nan 0.000 0.447 162 L N -1.266 119.958 121.223 0.003 0.000 2.079 162 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 162 L C 2.515 179.377 176.870 -0.013 0.000 1.081 162 L CA 1.976 56.813 54.840 -0.005 0.000 0.752 162 L CB -0.726 41.328 42.059 -0.007 0.000 0.896 162 L HN 0.407 nan 8.230 nan 0.000 0.433 163 Y N -0.619 119.598 120.300 -0.138 0.000 2.352 163 Y HA -0.248 4.302 4.550 -0.000 0.000 0.292 163 Y C 2.279 178.173 175.900 -0.009 0.000 1.136 163 Y CA 1.162 59.198 58.100 -0.107 0.000 1.227 163 Y CB -0.178 38.188 38.460 -0.157 0.000 0.991 163 Y HN 0.058 nan 8.280 nan 0.000 0.545 164 Y N -0.161 120.103 120.300 -0.059 0.000 2.243 164 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 164 Y C 2.047 177.853 175.900 -0.157 0.000 1.124 164 Y CA 1.274 59.295 58.100 -0.131 0.000 1.159 164 Y CB -0.158 38.233 38.460 -0.114 0.000 1.008 164 Y HN -0.046 nan 8.280 nan 0.000 0.527 165 R N -0.348 120.167 120.500 0.024 0.000 2.365 165 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 165 R C -0.470 175.652 176.300 -0.297 0.000 0.899 165 R CA 0.113 56.166 56.100 -0.080 0.000 1.059 165 R CB -0.249 30.044 30.300 -0.011 0.000 1.086 165 R HN 0.145 nan 8.270 nan 0.000 0.522 166 D N 0.575 120.746 120.400 -0.381 0.000 2.373 166 D HA 0.300 4.940 4.640 -0.000 0.000 0.227 166 D C 0.693 176.791 176.300 -0.336 0.000 1.091 166 D CA -0.302 53.316 54.000 -0.637 0.000 0.840 166 D CB 1.633 42.093 40.800 -0.566 0.000 1.060 166 D HN 0.048 nan 8.370 nan 0.000 0.502 167 A N 4.954 127.608 122.820 -0.276 0.000 2.172 167 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 167 A C 1.370 178.913 177.584 -0.069 0.000 1.154 167 A CA 0.768 52.729 52.037 -0.126 0.000 0.701 167 A CB 0.033 18.994 19.000 -0.064 0.000 0.789 167 A HN 0.436 nan 8.150 nan 0.000 0.465 168 R N 0.477 120.936 120.500 -0.068 0.000 2.696 168 R HA 0.177 4.517 4.340 -0.000 0.000 0.355 168 R C -0.139 176.183 176.300 0.037 0.000 1.138 168 R CA 0.497 56.605 56.100 0.014 0.000 1.059 168 R CB -0.382 29.955 30.300 0.062 0.000 1.380 168 R HN 0.556 nan 8.270 nan 0.000 0.578 169 S N -1.252 114.461 115.700 0.022 0.000 2.664 169 S HA 0.637 5.107 4.470 -0.000 0.000 0.304 169 S C -0.043 174.693 174.600 0.227 0.000 1.099 169 S CA -0.622 57.642 58.200 0.105 0.000 1.003 169 S CB 2.585 65.838 63.200 0.088 0.000 1.092 169 S HN 0.038 nan 8.310 nan 0.000 0.525 170 S N -0.899 114.964 115.700 0.272 0.000 2.634 170 S HA 0.490 4.960 4.470 -0.000 0.000 0.296 170 S C 0.682 175.359 174.600 0.128 0.000 1.104 170 S CA -0.883 57.478 58.200 0.269 0.000 0.920 170 S CB 1.788 65.087 63.200 0.165 0.000 1.111 170 S HN 0.848 nan 8.310 nan 0.000 0.493 171 R N 1.428 121.834 120.500 -0.156 0.000 2.100 171 R HA 0.122 4.462 4.340 -0.000 0.000 0.220 171 R C -0.300 175.958 176.300 -0.070 0.000 1.091 171 R CA 0.846 56.625 56.100 -0.535 0.000 0.986 171 R CB -0.238 29.697 30.300 -0.608 0.000 0.888 171 R HN 0.707 nan 8.270 nan 0.000 0.444 172 N N 0.352 119.060 118.700 0.014 0.000 2.514 172 N HA 0.248 4.987 4.740 -0.000 0.000 0.277 172 N C -0.798 174.823 175.510 0.186 0.000 1.126 172 N CA -0.301 52.777 53.050 0.046 0.000 0.978 172 N CB 0.906 39.395 38.487 0.004 0.000 1.106 172 N HN 0.124 nan 8.380 nan 0.000 0.461 173 F N -1.897 118.033 119.950 -0.034 0.000 2.869 173 F HA 0.799 5.326 4.527 -0.000 0.000 0.325 173 F C -0.868 174.917 175.800 -0.024 0.000 1.184 173 F CA -1.125 56.866 58.000 -0.015 0.000 0.951 173 F CB 1.141 40.127 39.000 -0.023 0.000 1.421 173 F HN 0.201 nan 8.300 nan 0.000 0.501 174 S N 1.085 116.892 115.700 0.178 0.000 2.548 174 S HA 0.787 5.257 4.470 -0.000 0.000 0.286 174 S C -1.565 173.040 174.600 0.008 0.000 1.098 174 S CA -0.696 57.469 58.200 -0.057 0.000 0.930 174 S CB 1.918 65.096 63.200 -0.036 0.000 1.070 174 S HN 0.838 nan 8.310 nan 0.000 0.480 175 L N 1.796 122.892 121.223 -0.213 0.000 2.409 175 L HA 0.954 5.294 4.340 -0.000 0.000 0.262 175 L C -1.403 175.249 176.870 -0.363 0.000 0.992 175 L CA -0.478 54.283 54.840 -0.131 0.000 0.817 175 L CB 1.727 43.812 42.059 0.044 0.000 1.350 175 L HN 0.815 nan 8.230 nan 0.000 0.411 176 A N 4.576 127.258 122.820 -0.230 0.000 2.486 176 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 176 A C -1.501 176.080 177.584 -0.006 0.000 1.048 176 A CA -0.448 51.474 52.037 -0.193 0.000 0.696 176 A CB 1.417 20.288 19.000 -0.215 0.000 1.278 176 A HN 0.605 nan 8.150 nan 0.000 0.405 177 I N 1.943 122.542 120.570 0.048 0.000 2.569 177 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 177 I C -0.693 175.508 176.117 0.140 0.000 1.028 177 I CA -0.452 60.922 61.300 0.123 0.000 1.082 177 I CB 2.040 40.106 38.000 0.110 0.000 1.264 177 I HN 0.477 nan 8.210 nan 0.000 0.429 178 I N 4.400 125.068 120.570 0.164 0.000 2.466 178 I HA 0.285 4.455 4.170 -0.000 0.000 0.279 178 I C -1.068 175.113 176.117 0.106 0.000 1.033 178 I CA -0.313 61.055 61.300 0.113 0.000 1.123 178 I CB 1.349 39.397 38.000 0.080 0.000 1.237 178 I HN 0.585 nan 8.210 nan 0.000 0.460 179 D N 6.337 126.813 120.400 0.125 0.000 2.192 179 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 179 D C 0.885 177.218 176.300 0.056 0.000 1.042 179 D CA -0.452 53.623 54.000 0.125 0.000 0.847 179 D CB 2.264 43.184 40.800 0.200 0.000 1.186 179 D HN 0.613 nan 8.370 nan 0.000 0.461 180 K N 2.011 122.424 120.400 0.021 0.000 2.515 180 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 180 K C 0.297 176.911 176.600 0.023 0.000 1.038 180 K CA 0.431 56.724 56.287 0.009 0.000 0.967 180 K CB 0.205 32.699 32.500 -0.011 0.000 0.780 180 K HN 0.180 nan 8.250 nan 0.000 0.483 184 L N 1.441 122.706 121.223 0.071 0.000 2.275 184 L HA 0.707 5.047 4.340 -0.000 0.000 0.288 184 L C -0.547 176.389 176.870 0.111 0.000 1.046 184 L CA -0.335 54.564 54.840 0.098 0.000 0.805 184 L CB 1.439 43.561 42.059 0.104 0.000 1.193 184 L HN 0.511 nan 8.230 nan 0.000 0.426 185 T N 5.028 119.653 114.554 0.119 0.000 2.792 185 T HA 0.389 4.739 4.350 -0.000 0.000 0.280 185 T C -1.003 173.790 174.700 0.154 0.000 0.990 185 T CA -0.133 62.035 62.100 0.114 0.000 0.960 185 T CB 1.051 69.959 68.868 0.067 0.000 0.939 185 T HN 0.359 nan 8.240 nan 0.000 0.439 186 F N 4.025 123.987 119.950 0.021 0.000 2.430 186 F HA 0.431 4.958 4.527 -0.000 0.000 0.362 186 F C -0.135 175.666 175.800 0.003 0.000 1.103 186 F CA -1.023 56.989 58.000 0.020 0.000 1.045 186 F CB 0.767 39.778 39.000 0.019 0.000 1.276 186 F HN 0.312 nan 8.300 nan 0.000 0.444 187 K N 5.917 126.237 120.400 -0.133 0.000 2.227 187 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 187 K C -0.488 176.040 176.600 -0.121 0.000 1.041 187 K CA -0.658 55.581 56.287 -0.081 0.000 0.905 187 K CB 1.726 34.150 32.500 -0.126 0.000 1.068 187 K HN 0.536 nan 8.250 nan 0.000 0.470 188 K N 1.582 121.992 120.400 0.018 0.000 2.221 188 K HA 0.197 4.517 4.320 -0.000 0.000 0.243 188 K C -0.335 176.217 176.600 -0.080 0.000 0.968 188 K CA -0.743 55.559 56.287 0.026 0.000 0.846 188 K CB 1.135 33.728 32.500 0.156 0.000 1.141 188 K HN 0.555 nan 8.250 nan 0.000 0.434 189 N N 0.214 118.855 118.700 -0.099 0.000 2.725 189 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 189 N C -1.047 174.321 175.510 -0.237 0.000 1.103 189 N CA 0.307 53.278 53.050 -0.131 0.000 0.707 189 N CB -1.296 37.151 38.487 -0.067 0.000 1.043 189 N HN 0.234 nan 8.380 nan 0.000 0.553 190 L N 0.172 121.120 121.223 -0.458 0.000 2.476 190 L HA 0.346 4.686 4.340 -0.000 0.000 0.255 190 L C 0.880 177.430 176.870 -0.534 0.000 1.218 190 L CA 0.735 55.206 54.840 -0.616 0.000 0.819 190 L CB 0.363 41.745 42.059 -1.127 0.000 1.119 190 L HN 0.222 nan 8.230 nan 0.000 0.485 191 Q N -0.628 118.991 119.800 -0.303 0.000 2.416 191 Q HA 0.469 4.809 4.340 -0.000 0.000 0.281 191 Q C -1.582 174.463 176.000 0.075 0.000 1.067 191 Q CA -0.921 54.834 55.803 -0.081 0.000 0.809 191 Q CB 2.727 31.417 28.738 -0.081 0.000 1.418 191 Q HN 0.270 nan 8.270 nan 0.000 0.411 192 V N 2.852 122.792 119.914 0.044 0.000 2.470 192 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 192 V C 0.152 176.240 176.094 -0.010 0.000 1.040 192 V CA 0.253 62.554 62.300 0.003 0.000 1.008 192 V CB 0.633 32.339 31.823 -0.195 0.000 0.990 192 V HN 0.604 nan 8.190 nan 0.000 0.477 193 E N 3.069 123.287 120.200 0.030 0.000 2.412 193 E HA 0.432 4.782 4.350 -0.000 0.000 0.255 193 E C -0.080 176.562 176.600 0.071 0.000 0.933 193 E CA -1.030 55.398 56.400 0.047 0.000 0.823 193 E CB 0.717 30.439 29.700 0.038 0.000 1.352 193 E HN 0.619 nan 8.360 nan 0.000 0.406 194 N N 0.413 119.167 118.700 0.091 0.000 2.696 194 N HA -0.191 4.549 4.740 -0.000 0.000 0.256 194 N C -0.650 174.957 175.510 0.161 0.000 1.031 194 N CA 0.790 53.906 53.050 0.109 0.000 0.730 194 N CB -1.157 37.378 38.487 0.080 0.000 0.894 194 N HN 0.413 nan 8.380 nan 0.000 0.544 195 M N 0.600 120.340 119.600 0.232 0.000 2.157 195 M HA 0.187 4.667 4.480 -0.000 0.000 0.354 195 M C 0.666 177.176 176.300 0.350 0.000 1.170 195 M CA -0.147 55.372 55.300 0.365 0.000 1.060 195 M CB 1.460 34.383 32.600 0.537 0.000 1.615 195 M HN -0.153 nan 8.290 nan 0.000 0.460 196 K N 2.554 123.096 120.400 0.236 0.000 2.285 196 K HA 0.149 4.469 4.320 -0.000 0.000 0.286 196 K C -0.566 176.043 176.600 0.014 0.000 1.072 196 K CA 0.278 56.659 56.287 0.156 0.000 0.913 196 K CB 1.119 33.675 32.500 0.095 0.000 1.067 196 K HN 0.740 nan 8.250 nan 0.000 0.479 197 W N 0.493 121.881 121.300 0.147 0.000 2.576 197 W HA -0.001 4.659 4.660 -0.000 0.000 0.236 197 W C 1.385 177.743 176.519 -0.268 0.000 0.989 197 W CA -0.240 57.034 57.345 -0.119 0.000 1.254 197 W CB 0.281 29.704 29.460 -0.061 0.000 0.857 197 W HN 0.700 nan 8.180 nan 0.000 0.662 198 D N 1.474 121.989 120.400 0.191 0.000 2.191 198 D HA -0.325 4.315 4.640 -0.000 0.000 0.190 198 D C 1.899 178.239 176.300 0.065 0.000 1.007 198 D CA 2.744 56.819 54.000 0.125 0.000 0.865 198 D CB -0.376 40.521 40.800 0.162 0.000 0.929 198 D HN 0.168 nan 8.370 nan 0.000 0.447 199 F N -0.188 119.797 119.950 0.059 0.000 2.287 199 F HA -0.024 4.503 4.527 -0.000 0.000 0.301 199 F C 2.096 177.925 175.800 0.050 0.000 1.069 199 F CA 0.797 58.816 58.000 0.032 0.000 1.372 199 F CB -1.282 37.713 39.000 -0.008 0.000 1.056 199 F HN 0.024 nan 8.300 nan 0.000 0.523 200 A N 2.115 124.572 122.820 -0.605 0.000 1.986 200 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 200 A C 2.435 179.956 177.584 -0.105 0.000 1.171 200 A CA 2.181 53.998 52.037 -0.367 0.000 0.640 200 A CB -0.868 17.970 19.000 -0.270 0.000 0.811 200 A HN 0.702 nan 8.150 nan 0.000 0.451 201 K N -0.710 119.657 120.400 -0.055 0.000 2.097 201 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 201 K C 0.615 177.222 176.600 0.011 0.000 1.050 201 K CA 1.539 57.819 56.287 -0.012 0.000 0.938 201 K CB -0.426 32.076 32.500 0.004 0.000 0.718 201 K HN 0.247 nan 8.250 nan 0.000 0.442 202 D N 1.001 121.424 120.400 0.038 0.000 2.371 202 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 202 D C 0.450 176.779 176.300 0.049 0.000 0.986 202 D CA 0.657 54.687 54.000 0.051 0.000 0.899 202 D CB 0.040 40.889 40.800 0.082 0.000 0.902 202 D HN 0.321 nan 8.370 nan 0.000 0.530 203 I N 2.268 122.864 120.570 0.044 0.000 2.339 203 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 203 I C 0.136 176.267 176.117 0.022 0.000 0.994 203 I CA -0.684 60.643 61.300 0.045 0.000 1.191 203 I CB 1.039 39.080 38.000 0.069 0.000 1.343 203 I HN -0.261 nan 8.210 nan 0.000 0.458 204 K N 5.023 125.431 120.400 0.013 0.000 2.502 204 K HA 0.779 5.099 4.320 -0.000 0.000 0.257 204 K C -0.307 176.278 176.600 -0.026 0.000 0.938 204 K CA -0.492 55.793 56.287 -0.004 0.000 0.819 204 K CB 1.894 34.386 32.500 -0.014 0.000 1.333 204 K HN 0.746 nan 8.250 nan 0.000 0.434 205 G N 1.719 110.491 108.800 -0.046 0.000 2.860 205 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.553 205 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.553 205 G C -0.422 174.440 174.900 -0.064 0.000 1.439 205 G CA 0.204 45.217 45.100 -0.145 0.000 0.879 205 G HN 1.092 nan 8.290 nan 0.000 0.545 206 Y N -0.933 119.373 120.300 0.011 0.000 2.720 206 Y HA 0.623 5.173 4.550 -0.000 0.000 0.268 206 Y C 1.302 177.208 175.900 0.011 0.000 1.142 206 Y CA -0.096 58.011 58.100 0.012 0.000 1.193 206 Y CB -0.034 38.432 38.460 0.010 0.000 1.176 206 Y HN 1.768 nan 8.280 nan 0.000 0.542 207 G N 0.534 109.318 108.800 -0.026 0.000 3.815 207 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.112 207 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.112 207 G C 0.945 175.817 174.900 -0.048 0.000 2.124 207 G CA 0.187 45.294 45.100 0.011 0.000 0.991 207 G HN 0.349 nan 8.290 nan 0.000 0.287 208 T N -0.392 114.105 114.554 -0.095 0.000 3.057 208 T HA 0.311 4.661 4.350 -0.000 0.000 0.254 208 T C 1.055 175.694 174.700 -0.101 0.000 1.094 208 T CA 1.022 63.076 62.100 -0.077 0.000 1.088 208 T CB 0.374 69.210 68.868 -0.054 0.000 0.934 208 T HN 0.444 nan 8.240 nan 0.000 0.497 209 Q N 1.195 120.895 119.800 -0.167 0.000 2.330 209 Q HA 0.156 4.496 4.340 -0.000 0.000 0.279 209 Q C 0.792 176.740 176.000 -0.086 0.000 1.024 209 Q CA 0.294 56.011 55.803 -0.144 0.000 0.900 209 Q CB 0.645 29.258 28.738 -0.208 0.000 1.221 209 Q HN 0.332 nan 8.270 nan 0.000 0.396 210 K N 3.372 123.735 120.400 -0.061 0.000 2.335 210 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 210 K C 0.624 177.205 176.600 -0.031 0.000 1.058 210 K CA 0.307 56.571 56.287 -0.039 0.000 0.988 210 K CB 0.370 32.853 32.500 -0.029 0.000 0.880 210 K HN 0.654 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.549 120.570 -0.035 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494