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 2x8r_1_B DATA FIRST_RESID 9 DATA SEQUENCE ATTVQGFDIS NHQKSVNFEA AKKDGAQFVM IKATEGTTYK DTVFNSHYTG DATA SEQUENCE ATKAGLLRGG YHFARPDKST GSTQAKFFLK NGGGWSDDNR TLPGMLDIEY DATA SEQUENCE NPYGATcYGL SHSQMVAWIH DFVNEYHHAT SRWPMIYTTA DWWNRcTGNA DATA SEQUENCE KGFGDKCPLV LAAYSSSPPK TIPGDWKTWT IWQNSDKYKH GGDSDKFNGP DATA SEQUENCE MTQLRKLASG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.656 177.584 0.120 0.000 1.274 9 A CA 0.000 52.108 52.037 0.118 0.000 0.836 9 A CB 0.000 19.055 19.000 0.091 0.000 0.831 10 T N 0.652 115.276 114.554 0.116 0.000 3.015 10 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 10 T C 0.880 175.658 174.700 0.131 0.000 1.057 10 T CA 1.937 64.097 62.100 0.100 0.000 1.066 10 T CB -0.075 68.835 68.868 0.069 0.000 0.959 10 T HN 0.922 nan 8.240 nan 0.000 0.488 11 T N -0.696 113.973 114.554 0.191 0.000 2.901 11 T HA 0.764 5.114 4.350 -0.000 0.000 0.293 11 T C -1.085 173.805 174.700 0.317 0.000 1.084 11 T CA -0.740 61.523 62.100 0.273 0.000 1.008 11 T CB 1.977 71.040 68.868 0.324 0.000 1.170 11 T HN -0.126 nan 8.240 nan 0.000 0.509 12 V N 1.577 121.756 119.914 0.442 0.000 2.588 12 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 12 V C -0.329 176.047 176.094 0.470 0.000 1.042 12 V CA -0.868 61.689 62.300 0.429 0.000 0.877 12 V CB 1.776 33.871 31.823 0.454 0.000 0.996 12 V HN 1.035 nan 8.190 nan 0.000 0.425 13 Q N 2.428 122.393 119.800 0.274 0.000 2.314 13 Q HA 0.650 4.990 4.340 -0.000 0.000 0.258 13 Q C 0.090 175.989 176.000 -0.168 0.000 0.954 13 Q CA 0.691 56.558 55.803 0.106 0.000 0.890 13 Q CB 1.407 30.180 28.738 0.059 0.000 1.210 13 Q HN 0.987 nan 8.270 nan 0.000 0.410 14 G N 2.166 110.598 108.800 -0.613 0.000 2.870 14 G HA2 0.752 4.712 3.960 -0.000 0.000 0.299 14 G HA3 0.752 4.712 3.960 -0.000 0.000 0.299 14 G C -1.558 172.919 174.900 -0.704 0.000 1.324 14 G CA -0.433 43.867 45.100 -1.334 0.000 0.808 14 G HN 0.802 nan 8.290 nan 0.000 0.535 15 F N -1.428 117.980 119.950 -0.903 0.000 2.877 15 F HA 0.745 5.271 4.527 -0.001 0.000 0.319 15 F C -1.867 173.769 175.800 -0.272 0.000 1.174 15 F CA -1.245 56.372 58.000 -0.639 0.000 0.903 15 F CB 1.695 40.110 39.000 -0.975 0.000 1.357 15 F HN 0.709 nan 8.300 nan 0.000 0.472 16 D N 0.659 120.979 120.400 -0.134 0.000 2.756 16 D HA 0.715 5.355 4.640 -0.000 0.000 0.226 16 D C -1.035 175.274 176.300 0.016 0.000 1.186 16 D CA -0.640 53.289 54.000 -0.117 0.000 0.845 16 D CB 2.971 43.729 40.800 -0.070 0.000 1.610 16 D HN 0.952 nan 8.370 nan 0.000 0.465 17 I N -2.050 118.558 120.570 0.064 0.000 3.191 17 I HA 0.873 5.043 4.170 -0.000 0.000 0.313 17 I C -0.922 175.302 176.117 0.179 0.000 1.193 17 I CA -0.950 60.399 61.300 0.082 0.000 0.968 17 I CB 2.145 40.072 38.000 -0.122 0.000 1.262 17 I HN 0.683 nan 8.210 nan 0.000 0.456 18 S N -0.119 115.704 115.700 0.205 0.000 2.757 18 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 18 S C 0.260 175.084 174.600 0.372 0.000 1.196 18 S CA -0.162 58.182 58.200 0.239 0.000 0.856 18 S CB 0.864 64.118 63.200 0.089 0.000 1.212 18 S HN 0.894 nan 8.310 nan 0.000 0.516 19 N N 0.515 119.392 118.700 0.294 0.000 2.513 19 N HA -0.192 4.548 4.740 -0.000 0.000 0.187 19 N C 1.059 176.778 175.510 0.347 0.000 1.056 19 N CA 1.694 54.918 53.050 0.290 0.000 0.907 19 N CB -1.306 37.332 38.487 0.252 0.000 0.954 19 N HN 0.786 nan 8.380 nan 0.000 0.445 20 H N -0.976 118.193 119.070 0.164 0.000 2.521 20 H HA 0.059 4.615 4.556 -0.000 0.000 0.286 20 H C 0.061 175.465 175.328 0.126 0.000 1.034 20 H CA 0.394 56.514 56.048 0.119 0.000 1.278 20 H CB 0.370 30.188 29.762 0.093 0.000 1.386 20 H HN 0.306 nan 8.280 nan 0.000 0.567 21 Q N 0.553 120.538 119.800 0.309 0.000 2.400 21 Q HA 0.137 4.477 4.340 -0.000 0.000 0.255 21 Q C 0.495 176.683 176.000 0.313 0.000 1.008 21 Q CA -0.166 55.789 55.803 0.253 0.000 0.841 21 Q CB 1.425 30.283 28.738 0.201 0.000 1.220 21 Q HN 0.122 nan 8.270 nan 0.000 0.474 22 K N 0.364 120.876 120.400 0.185 0.000 2.211 22 K HA 0.024 4.343 4.320 -0.000 0.000 0.203 22 K C 0.357 177.043 176.600 0.143 0.000 1.050 22 K CA 0.635 57.000 56.287 0.130 0.000 0.945 22 K CB 0.384 32.929 32.500 0.075 0.000 0.732 22 K HN 0.391 nan 8.250 nan 0.000 0.451 23 S N -0.044 115.765 115.700 0.181 0.000 2.543 23 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 23 S C -1.572 173.081 174.600 0.088 0.000 1.152 23 S CA -0.887 57.402 58.200 0.148 0.000 0.910 23 S CB 1.583 64.829 63.200 0.077 0.000 1.105 23 S HN -0.145 nan 8.310 nan 0.000 0.465 24 V N 4.484 124.395 119.914 -0.005 0.000 2.638 24 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 24 V C -0.421 175.444 176.094 -0.380 0.000 1.052 24 V CA -1.001 61.111 62.300 -0.313 0.000 0.885 24 V CB 2.024 33.401 31.823 -0.743 0.000 0.999 24 V HN 0.895 nan 8.190 nan 0.000 0.424 25 N N 3.411 121.958 118.700 -0.255 0.000 2.555 25 N HA 0.240 4.980 4.740 -0.000 0.000 0.244 25 N C 0.542 175.920 175.510 -0.220 0.000 1.114 25 N CA -0.108 52.851 53.050 -0.152 0.000 0.963 25 N CB 0.203 38.645 38.487 -0.075 0.000 1.276 25 N HN 0.516 nan 8.380 nan 0.000 0.510 26 F N 1.210 121.178 119.950 0.030 0.000 2.186 26 F HA -0.049 4.478 4.527 0.000 0.000 0.299 26 F C 2.143 177.918 175.800 -0.042 0.000 1.090 26 F CA 0.745 58.770 58.000 0.042 0.000 1.307 26 F CB 0.094 39.139 39.000 0.075 0.000 1.019 26 F HN 0.395 nan 8.300 nan 0.000 0.489 27 E N 0.406 120.682 120.200 0.128 0.000 2.097 27 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 27 E C 2.452 179.010 176.600 -0.070 0.000 1.000 27 E CA 1.377 57.796 56.400 0.031 0.000 0.804 27 E CB -0.710 29.008 29.700 0.030 0.000 0.740 27 E HN 0.379 nan 8.360 nan 0.000 0.454 28 A N 1.215 123.934 122.820 -0.169 0.000 1.930 28 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 28 A C 2.403 179.624 177.584 -0.606 0.000 1.175 28 A CA 1.790 53.646 52.037 -0.301 0.000 0.627 28 A CB -0.445 18.401 19.000 -0.257 0.000 0.815 28 A HN 0.264 nan 8.150 nan 0.000 0.443 29 A N 0.098 122.457 122.820 -0.769 0.000 1.877 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 29 A C 2.079 179.541 177.584 -0.203 0.000 1.186 29 A CA 2.274 53.901 52.037 -0.684 0.000 0.620 29 A CB -0.439 18.271 19.000 -0.484 0.000 0.822 29 A HN 0.467 nan 8.150 nan 0.000 0.443 30 K N 0.285 120.642 120.400 -0.073 0.000 2.057 30 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 30 K C 2.058 178.649 176.600 -0.015 0.000 1.049 30 K CA 2.050 58.342 56.287 0.008 0.000 0.931 30 K CB -0.247 32.277 32.500 0.041 0.000 0.714 30 K HN 0.425 nan 8.250 nan 0.000 0.440 31 K N 0.030 120.400 120.400 -0.050 0.000 2.147 31 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 31 K C 0.740 177.331 176.600 -0.016 0.000 1.049 31 K CA 1.804 58.073 56.287 -0.030 0.000 0.936 31 K CB -0.044 32.435 32.500 -0.036 0.000 0.722 31 K HN 0.180 nan 8.250 nan 0.000 0.446 32 D N -1.054 119.328 120.400 -0.030 0.000 2.363 32 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 32 D C 0.942 177.269 176.300 0.046 0.000 0.994 32 D CA 1.080 55.094 54.000 0.025 0.000 0.890 32 D CB 0.732 41.588 40.800 0.093 0.000 0.906 32 D HN 0.544 nan 8.370 nan 0.000 0.530 33 G N -0.255 108.569 108.800 0.040 0.000 2.192 33 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.193 33 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.193 33 G C 0.525 175.467 174.900 0.070 0.000 0.999 33 G CA -0.010 45.126 45.100 0.060 0.000 0.659 33 G HN 0.537 nan 8.290 nan 0.000 0.503 34 A N 0.159 123.015 122.820 0.060 0.000 2.511 34 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 34 A C 1.159 178.791 177.584 0.080 0.000 1.069 34 A CA 0.982 53.046 52.037 0.045 0.000 0.763 34 A CB 0.342 19.377 19.000 0.059 0.000 1.001 34 A HN 0.303 nan 8.150 nan 0.000 0.498 35 Q N 0.299 120.148 119.800 0.081 0.000 2.185 35 Q HA 0.239 4.579 4.340 -0.000 0.000 0.234 35 Q C -0.767 175.370 176.000 0.228 0.000 0.819 35 Q CA 0.445 56.344 55.803 0.160 0.000 0.961 35 Q CB 0.617 29.481 28.738 0.210 0.000 1.140 35 Q HN 0.840 nan 8.270 nan 0.000 0.492 36 F N -2.237 117.756 119.950 0.072 0.000 2.668 36 F HA 0.774 5.301 4.527 -0.000 0.000 0.309 36 F C -1.288 174.474 175.800 -0.064 0.000 1.117 36 F CA -1.509 56.490 58.000 -0.000 0.000 0.951 36 F CB 1.381 40.372 39.000 -0.014 0.000 1.323 36 F HN -0.311 nan 8.300 nan 0.000 0.451 37 V N 3.624 123.531 119.914 -0.012 0.000 2.817 37 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 37 V C -1.687 174.376 176.094 -0.052 0.000 1.151 37 V CA -0.667 61.417 62.300 -0.359 0.000 0.929 37 V CB 2.165 33.515 31.823 -0.788 0.000 1.030 37 V HN 0.854 nan 8.190 nan 0.000 0.427 38 M N 6.888 126.495 119.600 0.011 0.000 2.238 38 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 38 M C -0.633 175.834 176.300 0.278 0.000 1.138 38 M CA -0.421 55.006 55.300 0.212 0.000 1.040 38 M CB 0.996 33.741 32.600 0.242 0.000 1.639 38 M HN 0.475 nan 8.290 nan 0.000 0.451 39 I N 2.211 123.013 120.570 0.386 0.000 2.436 39 I HA 0.347 4.516 4.170 -0.000 0.000 0.289 39 I C 0.262 176.485 176.117 0.176 0.000 1.010 39 I CA -0.907 60.586 61.300 0.321 0.000 1.098 39 I CB 2.006 40.196 38.000 0.317 0.000 1.266 39 I HN 0.570 nan 8.210 nan 0.000 0.434 40 K N 4.278 124.508 120.400 -0.285 0.000 2.447 40 K HA 0.273 4.593 4.320 -0.000 0.000 0.281 40 K C 0.525 177.091 176.600 -0.057 0.000 1.031 40 K CA 0.293 56.086 56.287 -0.824 0.000 1.019 40 K CB 0.962 33.056 32.500 -0.676 0.000 0.918 40 K HN 0.847 nan 8.250 nan 0.000 0.476 41 A N 3.351 126.081 122.820 -0.150 0.000 1.984 41 A HA 0.128 4.448 4.320 -0.000 0.000 0.203 41 A C 0.273 177.799 177.584 -0.097 0.000 1.292 41 A CA 1.049 52.878 52.037 -0.347 0.000 0.782 41 A CB 0.184 18.834 19.000 -0.582 0.000 0.924 41 A HN 0.792 nan 8.150 nan 0.000 0.475 42 T N -2.570 112.031 114.554 0.078 0.000 2.843 42 T HA 0.632 4.982 4.350 -0.000 0.000 0.302 42 T C -1.159 173.659 174.700 0.196 0.000 1.232 42 T CA -0.570 61.701 62.100 0.285 0.000 1.009 42 T CB 2.089 71.195 68.868 0.396 0.000 1.254 42 T HN 0.311 nan 8.240 nan 0.000 0.504 43 E N -0.231 120.167 120.200 0.329 0.000 2.321 43 E HA 0.522 4.871 4.350 -0.000 0.000 0.278 43 E C 0.591 177.356 176.600 0.275 0.000 0.902 43 E CA -0.053 56.380 56.400 0.055 0.000 0.758 43 E CB 1.285 30.877 29.700 -0.180 0.000 1.213 43 E HN 1.375 nan 8.360 nan 0.000 0.426 44 G N 2.181 111.128 108.800 0.244 0.000 2.582 44 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.288 44 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.288 44 G C 0.878 175.989 174.900 0.352 0.000 1.247 44 G CA 0.888 46.168 45.100 0.301 0.000 0.972 44 G HN 0.914 nan 8.290 nan 0.000 0.557 45 T N -3.835 110.776 114.554 0.095 0.000 2.976 45 T HA 0.209 4.559 4.350 -0.000 0.000 0.257 45 T C 2.105 176.354 174.700 -0.752 0.000 1.051 45 T CA 2.535 64.549 62.100 -0.144 0.000 1.141 45 T CB -0.221 68.595 68.868 -0.086 0.000 0.881 45 T HN 1.939 nan 8.240 nan 0.000 0.461 46 T N -2.687 111.576 114.554 -0.485 0.000 3.041 46 T HA 0.281 4.631 4.350 -0.000 0.000 0.276 46 T C -0.127 174.595 174.700 0.037 0.000 0.948 46 T CA -0.638 61.140 62.100 -0.537 0.000 0.885 46 T CB -0.492 68.260 68.868 -0.195 0.000 1.175 46 T HN 0.354 nan 8.240 nan 0.000 0.529 47 Y N 3.393 123.792 120.300 0.166 0.000 2.365 47 Y HA 0.554 5.103 4.550 -0.000 0.000 0.340 47 Y C -0.337 175.805 175.900 0.403 0.000 1.016 47 Y CA -1.358 56.894 58.100 0.254 0.000 1.196 47 Y CB 0.663 39.228 38.460 0.174 0.000 1.167 47 Y HN -0.006 nan 8.280 nan 0.000 0.509 48 K N 5.790 126.335 120.400 0.241 0.000 2.240 48 K HA 0.118 4.438 4.320 -0.000 0.000 0.271 48 K C -0.826 175.767 176.600 -0.012 0.000 1.018 48 K CA -0.871 55.509 56.287 0.155 0.000 0.874 48 K CB 1.010 33.552 32.500 0.070 0.000 1.098 48 K HN 0.679 nan 8.250 nan 0.000 0.458 49 D N 2.670 123.180 120.400 0.182 0.000 2.434 49 D HA -0.053 4.586 4.640 -0.000 0.000 0.252 49 D C 0.768 177.140 176.300 0.120 0.000 1.185 49 D CA 0.403 54.534 54.000 0.217 0.000 0.886 49 D CB 1.093 42.059 40.800 0.277 0.000 1.148 49 D HN 0.647 nan 8.370 nan 0.000 0.483 50 T N 0.370 114.950 114.554 0.042 0.000 3.113 50 T HA -0.000 4.350 4.350 -0.000 0.000 0.256 50 T C 1.528 176.250 174.700 0.037 0.000 1.131 50 T CA 0.133 62.247 62.100 0.024 0.000 1.074 50 T CB 0.161 69.015 68.868 -0.023 0.000 0.944 50 T HN 0.226 nan 8.240 nan 0.000 0.516 51 V N 0.036 119.978 119.914 0.046 0.000 3.660 51 V HA 0.241 4.361 4.120 -0.000 0.000 0.276 51 V C 1.715 177.760 176.094 -0.081 0.000 1.317 51 V CA -0.283 61.956 62.300 -0.100 0.000 1.097 51 V CB -0.942 30.745 31.823 -0.227 0.000 0.863 51 V HN 0.433 nan 8.190 nan 0.000 0.438 52 F N 2.877 122.827 119.950 -0.000 0.000 2.063 52 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 52 F C 2.234 178.082 175.800 0.079 0.000 1.109 52 F CA 2.392 60.440 58.000 0.079 0.000 1.212 52 F CB -0.267 38.762 39.000 0.048 0.000 0.973 52 F HN 0.215 nan 8.300 nan 0.000 0.480 53 N N 0.408 119.126 118.700 0.031 0.000 2.104 53 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 53 N C 2.188 177.633 175.510 -0.108 0.000 1.024 53 N CA 1.882 54.882 53.050 -0.083 0.000 0.853 53 N CB -0.948 37.567 38.487 0.047 0.000 1.008 53 N HN 0.531 nan 8.380 nan 0.000 0.424 54 S N -0.063 115.592 115.700 -0.075 0.000 2.383 54 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 54 S C 1.746 176.371 174.600 0.041 0.000 1.026 54 S CA 0.919 59.099 58.200 -0.034 0.000 0.981 54 S CB -0.754 62.423 63.200 -0.038 0.000 0.818 54 S HN 0.475 nan 8.310 nan 0.000 0.472 55 H N -1.077 118.013 119.070 0.033 0.000 2.357 55 H HA -0.015 4.541 4.556 -0.000 0.000 0.301 55 H C 2.017 177.195 175.328 -0.250 0.000 1.082 55 H CA 1.582 57.692 56.048 0.104 0.000 1.342 55 H CB -0.219 29.653 29.762 0.183 0.000 1.389 55 H HN 0.485 nan 8.280 nan 0.000 0.511 56 Y N 1.199 121.272 120.300 -0.379 0.000 2.242 56 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 56 Y C 2.463 178.137 175.900 -0.376 0.000 1.137 56 Y CA 1.572 59.373 58.100 -0.500 0.000 1.181 56 Y CB -0.091 37.858 38.460 -0.850 0.000 0.989 56 Y HN 0.072 nan 8.280 nan 0.000 0.527 57 T N -0.793 113.694 114.554 -0.113 0.000 2.777 57 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 57 T C 2.034 176.601 174.700 -0.220 0.000 1.040 57 T CA 1.296 63.329 62.100 -0.112 0.000 1.141 57 T CB -0.926 67.917 68.868 -0.042 0.000 0.868 57 T HN 0.565 nan 8.240 nan 0.000 0.444 58 G N 1.179 109.817 108.800 -0.270 0.000 2.418 58 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 58 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 58 G C 1.822 176.215 174.900 -0.846 0.000 1.158 58 G CA 0.932 45.823 45.100 -0.348 0.000 0.771 58 G HN 0.572 nan 8.290 nan 0.000 0.545 59 A N 0.313 122.312 122.820 -1.368 0.000 1.898 59 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 59 A C 2.549 179.830 177.584 -0.505 0.000 1.181 59 A CA 2.424 53.809 52.037 -1.087 0.000 0.620 59 A CB -0.902 17.567 19.000 -0.885 0.000 0.819 59 A HN 0.306 nan 8.150 nan 0.000 0.442 60 T N -0.071 114.213 114.554 -0.451 0.000 2.708 60 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 60 T C 1.959 176.551 174.700 -0.178 0.000 1.037 60 T CA 1.670 63.599 62.100 -0.285 0.000 1.146 60 T CB -0.191 68.530 68.868 -0.245 0.000 0.865 60 T HN 0.496 nan 8.240 nan 0.000 0.435 61 K N 0.919 121.222 120.400 -0.162 0.000 2.097 61 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 61 K C 2.405 178.970 176.600 -0.057 0.000 1.049 61 K CA 1.100 57.336 56.287 -0.085 0.000 0.933 61 K CB -0.213 32.255 32.500 -0.054 0.000 0.717 61 K HN 0.298 nan 8.250 nan 0.000 0.442 62 A N 0.061 122.843 122.820 -0.063 0.000 2.206 62 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 62 A C 1.263 178.840 177.584 -0.011 0.000 1.158 62 A CA 1.021 53.057 52.037 -0.001 0.000 0.761 62 A CB -0.314 18.736 19.000 0.082 0.000 0.801 62 A HN 0.447 nan 8.150 nan 0.000 0.473 63 G N -1.345 107.426 108.800 -0.049 0.000 2.137 63 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.237 63 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.237 63 G C -0.024 174.862 174.900 -0.024 0.000 1.002 63 G CA 0.243 45.321 45.100 -0.036 0.000 0.702 63 G HN 0.438 nan 8.290 nan 0.000 0.515 64 L N 0.100 121.298 121.223 -0.042 0.000 2.399 64 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 64 L C 1.387 178.228 176.870 -0.049 0.000 1.114 64 L CA -1.057 53.776 54.840 -0.012 0.000 0.804 64 L CB 0.889 42.952 42.059 0.006 0.000 1.146 64 L HN 0.048 nan 8.230 nan 0.000 0.451 65 L N 3.531 124.763 121.223 0.015 0.000 2.461 65 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 65 L C 0.167 177.032 176.870 -0.007 0.000 1.197 65 L CA -0.120 54.725 54.840 0.009 0.000 0.836 65 L CB 0.237 42.334 42.059 0.063 0.000 1.105 65 L HN 0.680 nan 8.230 nan 0.000 0.477 66 R N 1.799 122.266 120.500 -0.057 0.000 2.663 66 R HA 0.803 5.143 4.340 -0.000 0.000 0.267 66 R C -1.163 175.165 176.300 0.047 0.000 1.038 66 R CA -0.688 55.361 56.100 -0.085 0.000 0.886 66 R CB 1.396 31.477 30.300 -0.365 0.000 1.249 66 R HN 0.640 nan 8.270 nan 0.000 0.463 67 G N -0.523 108.402 108.800 0.207 0.000 2.690 67 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 67 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 67 G C -1.131 174.099 174.900 0.550 0.000 1.403 67 G CA -0.383 44.961 45.100 0.407 0.000 0.864 67 G HN 0.677 nan 8.290 nan 0.000 0.480 68 G N -1.408 107.773 108.800 0.635 0.000 2.477 68 G HA2 0.679 4.639 3.960 -0.000 0.000 0.304 68 G HA3 0.679 4.639 3.960 -0.000 0.000 0.304 68 G C -0.943 174.414 174.900 0.763 0.000 1.175 68 G CA -0.485 45.030 45.100 0.691 0.000 0.907 68 G HN 1.253 nan 8.290 nan 0.000 0.509 69 Y N -1.174 119.424 120.300 0.497 0.000 2.545 69 Y HA 0.725 5.275 4.550 -0.000 0.000 0.348 69 Y C -0.934 174.897 175.900 -0.115 0.000 1.002 69 Y CA -1.693 56.508 58.100 0.167 0.000 1.039 69 Y CB 1.575 40.053 38.460 0.030 0.000 1.271 69 Y HN 0.692 nan 8.280 nan 0.000 0.467 70 H N 2.921 121.709 119.070 -0.469 0.000 2.481 70 H HA 0.410 4.966 4.556 -0.000 0.000 0.333 70 H C -1.985 173.270 175.328 -0.120 0.000 1.066 70 H CA -1.376 54.376 56.048 -0.493 0.000 1.209 70 H CB 1.049 30.258 29.762 -0.923 0.000 1.445 70 H HN 0.732 nan 8.280 nan 0.000 0.488 71 F N 4.958 124.514 119.950 -0.656 0.000 2.404 71 F HA 0.474 5.001 4.527 -0.000 0.000 0.359 71 F C 0.130 175.569 175.800 -0.602 0.000 1.134 71 F CA -0.551 57.187 58.000 -0.438 0.000 1.160 71 F CB -0.096 38.771 39.000 -0.221 0.000 1.186 71 F HN 0.774 nan 8.300 nan 0.000 0.526 72 A N 6.799 129.122 122.820 -0.829 0.000 2.511 72 A HA 0.363 4.683 4.320 -0.000 0.000 0.242 72 A C 0.125 177.403 177.584 -0.510 0.000 1.069 72 A CA -0.264 51.504 52.037 -0.449 0.000 0.763 72 A CB 0.188 18.802 19.000 -0.643 0.000 1.001 72 A HN 0.864 nan 8.150 nan 0.000 0.498 73 R N 3.068 123.420 120.500 -0.248 0.000 2.443 73 R HA 0.243 4.583 4.340 -0.000 0.000 0.287 73 R C -2.431 173.579 176.300 -0.484 0.000 1.425 73 R CA -1.433 54.480 56.100 -0.313 0.000 1.300 73 R CB 1.271 31.614 30.300 0.071 0.000 1.129 73 R HN 0.445 nan 8.270 nan 0.000 0.577 74 P HA -0.181 nan 4.420 nan 0.000 0.225 74 P C 0.543 177.596 177.300 -0.412 0.000 1.148 74 P CA 1.115 63.419 63.100 -1.325 0.000 0.779 74 P CB 0.232 30.894 31.700 -1.730 0.000 0.780 75 D N -1.478 118.830 120.400 -0.153 0.000 2.363 75 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 75 D C 1.254 177.596 176.300 0.071 0.000 0.994 75 D CA 0.820 54.844 54.000 0.040 0.000 0.890 75 D CB -0.206 40.675 40.800 0.134 0.000 0.906 75 D HN 0.101 nan 8.370 nan 0.000 0.530 76 K N 0.096 120.544 120.400 0.079 0.000 2.308 76 K HA 0.148 4.468 4.320 -0.000 0.000 0.197 76 K C 0.808 177.491 176.600 0.139 0.000 1.049 76 K CA 0.392 56.736 56.287 0.096 0.000 0.991 76 K CB 0.800 33.346 32.500 0.076 0.000 0.836 76 K HN 0.354 nan 8.250 nan 0.000 0.500 77 S N -0.824 115.018 115.700 0.237 0.000 2.656 77 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 77 S C -0.313 174.529 174.600 0.403 0.000 1.132 77 S CA -0.929 57.416 58.200 0.241 0.000 0.819 77 S CB 1.046 64.352 63.200 0.176 0.000 1.119 77 S HN 0.142 nan 8.310 nan 0.000 0.476 78 T N -1.241 113.448 114.554 0.225 0.000 2.766 78 T HA 0.536 4.886 4.350 -0.000 0.000 0.295 78 T C 1.601 176.153 174.700 -0.246 0.000 1.024 78 T CA -0.022 62.128 62.100 0.083 0.000 1.018 78 T CB 0.144 69.001 68.868 -0.018 0.000 1.002 78 T HN 1.261 nan 8.240 nan 0.000 0.532 79 G N 0.059 108.227 108.800 -1.055 0.000 2.418 79 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 79 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 79 G C 1.817 176.398 174.900 -0.531 0.000 1.158 79 G CA 0.922 45.136 45.100 -1.477 0.000 0.771 79 G HN 0.795 nan 8.290 nan 0.000 0.545 80 S N 0.061 115.560 115.700 -0.335 0.000 2.370 80 S HA -0.142 4.327 4.470 -0.000 0.000 0.226 80 S C 2.501 177.006 174.600 -0.158 0.000 1.033 80 S CA 2.311 60.380 58.200 -0.218 0.000 1.011 80 S CB -0.666 62.452 63.200 -0.137 0.000 0.852 80 S HN 0.362 nan 8.310 nan 0.000 0.457 81 T N 2.098 116.600 114.554 -0.086 0.000 2.684 81 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 81 T C 1.978 176.711 174.700 0.055 0.000 1.036 81 T CA 1.651 63.751 62.100 -0.000 0.000 1.148 81 T CB -0.392 68.499 68.868 0.038 0.000 0.863 81 T HN 0.541 nan 8.240 nan 0.000 0.436 82 Q N 0.267 120.115 119.800 0.080 0.000 2.119 82 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 82 Q C 2.747 178.743 176.000 -0.008 0.000 0.972 82 Q CA 1.210 57.118 55.803 0.176 0.000 0.847 82 Q CB -0.271 28.712 28.738 0.408 0.000 0.903 82 Q HN 0.554 nan 8.270 nan 0.000 0.433 83 A N 1.614 124.215 122.820 -0.366 0.000 1.902 83 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 83 A C 1.924 179.391 177.584 -0.195 0.000 1.181 83 A CA 1.504 53.088 52.037 -0.754 0.000 0.623 83 A CB -0.296 18.031 19.000 -1.122 0.000 0.818 83 A HN 0.178 nan 8.150 nan 0.000 0.443 84 K N -1.597 118.736 120.400 -0.112 0.000 2.057 84 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 84 K C 1.786 178.426 176.600 0.067 0.000 1.049 84 K CA 1.584 57.852 56.287 -0.032 0.000 0.931 84 K CB -0.345 32.149 32.500 -0.011 0.000 0.714 84 K HN 0.496 nan 8.250 nan 0.000 0.440 85 F N 1.110 121.061 119.950 0.003 0.000 2.102 85 F HA -0.196 4.331 4.527 0.000 0.000 0.298 85 F C 1.999 177.878 175.800 0.132 0.000 1.105 85 F CA 1.028 59.069 58.000 0.068 0.000 1.239 85 F CB -0.457 38.615 39.000 0.119 0.000 0.991 85 F HN -0.038 nan 8.300 nan 0.000 0.474 86 F N 0.849 120.722 119.950 -0.129 0.000 2.126 86 F HA -0.181 4.346 4.527 0.000 0.000 0.299 86 F C 1.886 177.599 175.800 -0.145 0.000 1.096 86 F CA 1.692 59.613 58.000 -0.131 0.000 1.255 86 F CB -0.942 38.105 39.000 0.078 0.000 0.997 86 F HN 0.003 nan 8.300 nan 0.000 0.479 87 L N 0.048 121.152 121.223 -0.198 0.000 2.201 87 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 87 L C 2.198 178.894 176.870 -0.290 0.000 1.105 87 L CA 1.296 55.937 54.840 -0.331 0.000 0.775 87 L CB -0.519 41.389 42.059 -0.252 0.000 0.913 87 L HN 0.041 nan 8.230 nan 0.000 0.440 88 K N -0.412 119.843 120.400 -0.241 0.000 2.426 88 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 88 K C 0.358 176.797 176.600 -0.269 0.000 1.028 88 K CA 0.290 56.453 56.287 -0.206 0.000 1.047 88 K CB 0.211 32.638 32.500 -0.122 0.000 0.821 88 K HN 0.270 nan 8.250 nan 0.000 0.513 89 N N -0.208 118.257 118.700 -0.391 0.000 2.466 89 N HA 0.083 4.823 4.740 -0.000 0.000 0.272 89 N C 0.132 175.286 175.510 -0.594 0.000 1.455 89 N CA 0.355 53.139 53.050 -0.442 0.000 0.875 89 N CB 1.869 40.006 38.487 -0.584 0.000 1.372 89 N HN 0.289 nan 8.380 nan 0.000 0.492 90 G N -0.336 108.138 108.800 -0.542 0.000 2.229 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.189 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.189 90 G C 0.852 175.475 174.900 -0.462 0.000 1.000 90 G CA -0.096 44.612 45.100 -0.653 0.000 0.663 90 G HN 0.388 nan 8.290 nan 0.000 0.493 91 G N 0.661 109.014 108.800 -0.746 0.000 3.042 91 G HA2 0.506 4.466 3.960 -0.000 0.000 0.212 91 G HA3 0.506 4.466 3.960 -0.000 0.000 0.212 91 G C 1.001 175.636 174.900 -0.443 0.000 1.166 91 G CA 1.112 45.474 45.100 -1.230 0.000 0.767 91 G HN 1.111 nan 8.290 nan 0.000 0.546 92 G N -0.785 107.861 108.800 -0.257 0.000 2.667 92 G HA2 0.349 4.308 3.960 -0.000 0.000 0.250 92 G HA3 0.349 4.308 3.960 -0.000 0.000 0.250 92 G C -1.106 173.887 174.900 0.154 0.000 1.212 92 G CA -0.567 44.479 45.100 -0.090 0.000 0.874 92 G HN 0.282 nan 8.290 nan 0.000 0.561 93 W N 0.542 121.814 121.300 -0.047 0.000 3.256 93 W HA 0.557 5.217 4.660 0.000 0.000 0.324 93 W C -0.387 176.123 176.519 -0.015 0.000 1.196 93 W CA -0.532 56.834 57.345 0.034 0.000 1.206 93 W CB 1.832 31.361 29.460 0.115 0.000 1.385 93 W HN 0.903 nan 8.180 nan 0.000 0.522 94 S N 2.666 117.674 115.700 -1.154 0.000 2.579 94 S HA 0.284 4.754 4.470 -0.000 0.000 0.272 94 S C -1.309 172.202 174.600 -1.814 0.000 1.141 94 S CA -0.858 56.542 58.200 -1.333 0.000 0.843 94 S CB 1.777 64.641 63.200 -0.561 0.000 1.122 94 S HN 0.477 nan 8.310 nan 0.000 0.468 95 D N 1.257 120.880 120.400 -1.294 0.000 2.608 95 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 95 D C 0.161 176.265 176.300 -0.326 0.000 1.123 95 D CA -0.265 53.382 54.000 -0.588 0.000 1.030 95 D CB -0.137 40.578 40.800 -0.142 0.000 1.093 95 D HN 0.577 nan 8.370 nan 0.000 0.497 96 D N 0.941 121.143 120.400 -0.329 0.000 2.462 96 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 96 D C 0.128 176.354 176.300 -0.123 0.000 1.173 96 D CA -0.378 53.503 54.000 -0.199 0.000 0.831 96 D CB -0.189 40.490 40.800 -0.201 0.000 1.001 96 D HN 0.097 nan 8.370 nan 0.000 0.499 97 N N 0.512 119.155 118.700 -0.095 0.000 2.863 97 N HA -0.205 4.535 4.740 -0.000 0.000 0.245 97 N C 0.620 176.103 175.510 -0.045 0.000 1.001 97 N CA 1.131 54.153 53.050 -0.046 0.000 0.901 97 N CB -0.960 37.506 38.487 -0.036 0.000 1.124 97 N HN 0.513 nan 8.380 nan 0.000 0.582 98 R N -1.134 119.324 120.500 -0.070 0.000 2.394 98 R HA 0.180 4.520 4.340 -0.000 0.000 0.220 98 R C -0.183 176.089 176.300 -0.047 0.000 0.887 98 R CA 0.388 56.446 56.100 -0.070 0.000 1.034 98 R CB 0.647 30.888 30.300 -0.098 0.000 1.179 98 R HN 0.003 nan 8.270 nan 0.000 0.561 99 T N 2.221 116.763 114.554 -0.020 0.000 2.792 99 T HA 0.440 4.789 4.350 -0.000 0.000 0.280 99 T C -0.124 174.753 174.700 0.294 0.000 0.990 99 T CA -0.560 61.586 62.100 0.077 0.000 0.960 99 T CB 1.969 70.805 68.868 -0.053 0.000 0.939 99 T HN -0.037 nan 8.240 nan 0.000 0.439 100 L N 4.881 126.281 121.223 0.296 0.000 2.395 100 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 100 L C -1.842 175.298 176.870 0.450 0.000 1.133 100 L CA -2.326 52.698 54.840 0.307 0.000 0.812 100 L CB 0.333 42.506 42.059 0.191 0.000 1.125 100 L HN 0.336 nan 8.230 nan 0.000 0.452 101 P HA 0.006 nan 4.420 nan 0.000 0.267 101 P C -0.012 177.445 177.300 0.261 0.000 1.200 101 P CA -0.196 63.008 63.100 0.174 0.000 0.772 101 P CB 0.343 32.030 31.700 -0.022 0.000 0.855 102 G N 2.047 111.032 108.800 0.308 0.000 2.554 102 G HA2 0.307 4.267 3.960 -0.000 0.000 0.238 102 G HA3 0.307 4.267 3.960 -0.000 0.000 0.238 102 G C -0.492 174.524 174.900 0.193 0.000 1.259 102 G CA -0.437 44.881 45.100 0.363 0.000 0.843 102 G HN 0.581 nan 8.290 nan 0.000 0.582 103 M N 1.762 121.562 119.600 0.334 0.000 2.311 103 M HA 0.503 4.983 4.480 -0.000 0.000 0.325 103 M C -1.162 175.130 176.300 -0.013 0.000 1.061 103 M CA -1.045 54.335 55.300 0.134 0.000 0.957 103 M CB 1.759 34.439 32.600 0.134 0.000 1.646 103 M HN 0.397 nan 8.290 nan 0.000 0.434 104 L N 5.420 126.581 121.223 -0.103 0.000 2.261 104 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 104 L C -0.776 175.937 176.870 -0.261 0.000 1.059 104 L CA 0.265 54.914 54.840 -0.318 0.000 0.816 104 L CB 0.642 42.416 42.059 -0.475 0.000 1.191 104 L HN 0.608 nan 8.230 nan 0.000 0.431 105 D N 5.612 125.831 120.400 -0.301 0.000 2.393 105 D HA 0.148 4.788 4.640 -0.000 0.000 0.232 105 D C -0.847 175.102 176.300 -0.585 0.000 1.192 105 D CA -0.111 53.707 54.000 -0.304 0.000 0.882 105 D CB 0.510 41.136 40.800 -0.290 0.000 1.038 105 D HN 0.486 nan 8.370 nan 0.000 0.499 106 I N 3.824 124.078 120.570 -0.526 0.000 2.495 106 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 106 I C -0.852 174.532 176.117 -1.221 0.000 1.045 106 I CA -0.198 60.627 61.300 -0.792 0.000 1.135 106 I CB 0.599 38.285 38.000 -0.524 0.000 1.241 106 I HN 0.388 nan 8.210 nan 0.000 0.469 107 E N 4.066 123.440 120.200 -1.376 0.000 1.958 107 E HA 0.373 4.723 4.350 -0.000 0.000 0.166 107 E C -1.226 174.710 176.600 -1.107 0.000 1.340 107 E CA -0.783 54.495 56.400 -1.870 0.000 0.910 107 E CB 0.056 29.110 29.700 -1.077 0.000 2.030 107 E HN 0.097 nan 8.360 nan 0.000 0.534 108 Y N 1.528 121.655 120.300 -0.288 0.000 2.810 108 Y HA 0.136 4.686 4.550 -0.000 0.000 0.332 108 Y C 0.714 176.683 175.900 0.115 0.000 1.243 108 Y CA 0.133 58.287 58.100 0.090 0.000 1.537 108 Y CB -0.136 38.388 38.460 0.106 0.000 1.265 108 Y HN 0.390 nan 8.280 nan 0.000 0.572 109 N N 5.533 124.249 118.700 0.026 0.000 2.416 109 N HA 0.082 4.822 4.740 -0.000 0.000 0.265 109 N C -2.022 173.478 175.510 -0.016 0.000 1.195 109 N CA -1.759 51.156 53.050 -0.224 0.000 0.943 109 N CB 0.829 38.775 38.487 -0.902 0.000 1.115 109 N HN 0.264 nan 8.380 nan 0.000 0.481 110 P HA -0.006 nan 4.420 nan 0.000 0.237 110 P C -0.153 176.873 177.300 -0.457 0.000 1.178 110 P CA 0.979 63.882 63.100 -0.329 0.000 0.766 110 P CB 0.012 31.333 31.700 -0.632 0.000 0.876 111 Y N -1.355 118.941 120.300 -0.008 0.000 2.485 111 Y HA 0.436 4.986 4.550 -0.000 0.000 0.260 111 Y C 1.753 177.643 175.900 -0.017 0.000 1.173 111 Y CA 0.298 58.397 58.100 -0.002 0.000 1.252 111 Y CB -0.203 38.275 38.460 0.031 0.000 1.123 111 Y HN 0.006 nan 8.280 nan 0.000 0.524 112 G N -0.044 108.776 108.800 0.033 0.000 2.159 112 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.227 112 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.227 112 G C -0.026 174.875 174.900 0.002 0.000 0.986 112 G CA -0.163 44.943 45.100 0.010 0.000 0.651 112 G HN 0.595 nan 8.290 nan 0.000 0.523 113 A N 0.905 123.713 122.820 -0.021 0.000 2.311 113 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 113 A C 0.495 178.030 177.584 -0.082 0.000 1.189 113 A CA 0.567 52.586 52.037 -0.031 0.000 0.791 113 A CB 0.639 19.639 19.000 -0.000 0.000 1.172 113 A HN 1.679 nan 8.150 nan 0.000 0.481 114 T N -0.857 113.671 114.554 -0.044 0.000 2.928 114 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 114 T C 0.893 175.567 174.700 -0.044 0.000 1.035 114 T CA 0.452 62.530 62.100 -0.037 0.000 1.145 114 T CB -0.291 68.564 68.868 -0.020 0.000 0.963 114 T HN 1.522 nan 8.240 nan 0.000 0.545 115 c N 2.198 120.784 118.600 -0.024 0.000 4.167 115 c HA -0.214 4.356 4.570 -0.000 0.000 0.293 115 c C 0.929 175.162 174.090 0.239 0.000 1.489 115 c CA 0.903 57.278 56.329 0.076 0.000 2.041 115 c CB -3.397 39.064 42.510 -0.082 0.000 1.287 115 c HN 1.170 nan 8.230 nan 0.000 0.791 116 Y N -3.007 117.342 120.300 0.082 0.000 4.798 116 Y HA -0.225 4.325 4.550 -0.000 0.000 0.237 116 Y C 1.460 177.367 175.900 0.012 0.000 1.017 116 Y CA 1.652 59.777 58.100 0.042 0.000 2.010 116 Y CB -1.797 36.650 38.460 -0.022 0.000 1.582 116 Y HN 1.513 nan 8.280 nan 0.000 0.621 117 G N -0.377 108.482 108.800 0.099 0.000 2.148 117 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 117 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 117 G C 0.009 174.942 174.900 0.055 0.000 0.981 117 G CA 0.277 45.414 45.100 0.060 0.000 0.670 117 G HN 0.467 nan 8.290 nan 0.000 0.528 118 L N 1.279 122.542 121.223 0.067 0.000 2.334 118 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 118 L C 1.365 178.244 176.870 0.016 0.000 1.036 118 L CA -0.350 54.518 54.840 0.046 0.000 0.807 118 L CB 1.600 43.688 42.059 0.048 0.000 1.231 118 L HN 0.376 nan 8.230 nan 0.000 0.438 119 S N -0.737 114.968 115.700 0.007 0.000 2.634 119 S HA 0.117 4.587 4.470 -0.000 0.000 0.261 119 S C 1.061 175.679 174.600 0.030 0.000 1.271 119 S CA -0.373 57.807 58.200 -0.034 0.000 0.985 119 S CB 0.418 63.594 63.200 -0.041 0.000 0.968 119 S HN 0.654 nan 8.310 nan 0.000 0.568 120 H N 0.618 119.635 119.070 -0.089 0.000 2.353 120 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 120 H C 2.592 177.889 175.328 -0.052 0.000 1.103 120 H CA 1.536 57.514 56.048 -0.116 0.000 1.293 120 H CB -0.142 29.549 29.762 -0.119 0.000 1.372 120 H HN 0.801 nan 8.280 nan 0.000 0.501 121 S N 0.656 116.425 115.700 0.115 0.000 2.387 121 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 121 S C 1.987 176.658 174.600 0.119 0.000 1.026 121 S CA 0.899 59.161 58.200 0.103 0.000 0.972 121 S CB -0.134 63.111 63.200 0.075 0.000 0.814 121 S HN 0.441 nan 8.310 nan 0.000 0.477 122 Q N -0.117 119.745 119.800 0.104 0.000 2.119 122 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 122 Q C 2.169 178.277 176.000 0.179 0.000 0.972 122 Q CA 1.603 57.487 55.803 0.134 0.000 0.847 122 Q CB -0.281 28.519 28.738 0.102 0.000 0.903 122 Q HN 0.580 nan 8.270 nan 0.000 0.433 123 M N -0.275 119.397 119.600 0.121 0.000 2.156 123 M HA -0.095 4.384 4.480 -0.000 0.000 0.264 123 M C 1.873 178.274 176.300 0.168 0.000 1.067 123 M CA 1.262 56.629 55.300 0.111 0.000 1.131 123 M CB -0.143 32.449 32.600 -0.014 0.000 1.368 123 M HN -0.019 nan 8.290 nan 0.000 0.416 124 V N 0.695 120.682 119.914 0.121 0.000 2.287 124 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 124 V C 2.582 178.896 176.094 0.366 0.000 1.053 124 V CA 1.976 64.399 62.300 0.205 0.000 1.027 124 V CB -1.696 30.244 31.823 0.195 0.000 0.646 124 V HN 0.639 nan 8.190 nan 0.000 0.447 125 A N -1.344 121.674 122.820 0.331 0.000 1.902 125 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 125 A C 1.961 179.764 177.584 0.364 0.000 1.181 125 A CA 1.955 54.196 52.037 0.341 0.000 0.623 125 A CB -0.917 18.221 19.000 0.231 0.000 0.818 125 A HN 0.732 nan 8.150 nan 0.000 0.443 126 W N 0.602 122.007 121.300 0.176 0.000 2.355 126 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 126 W C 1.829 178.476 176.519 0.214 0.000 1.206 126 W CA 2.111 59.553 57.345 0.162 0.000 1.284 126 W CB -0.161 29.355 29.460 0.094 0.000 1.145 126 W HN 0.312 nan 8.180 nan 0.000 0.502 127 I N -0.667 120.243 120.570 0.567 0.000 2.252 127 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 127 I C 2.531 178.916 176.117 0.447 0.000 1.102 127 I CA 1.263 62.821 61.300 0.430 0.000 1.385 127 I CB -1.018 37.074 38.000 0.153 0.000 1.064 127 I HN 0.030 nan 8.210 nan 0.000 0.414 128 H N 0.791 120.210 119.070 0.581 0.000 2.319 128 H HA -0.221 4.335 4.556 -0.000 0.000 0.297 128 H C 1.876 177.382 175.328 0.297 0.000 1.097 128 H CA 2.101 58.428 56.048 0.466 0.000 1.285 128 H CB -0.498 29.431 29.762 0.279 0.000 1.368 128 H HN 0.356 nan 8.280 nan 0.000 0.495 129 D N -0.162 120.408 120.400 0.283 0.000 2.103 129 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 129 D C 2.066 178.403 176.300 0.061 0.000 0.997 129 D CA 1.232 55.285 54.000 0.087 0.000 0.833 129 D CB -0.454 40.288 40.800 -0.097 0.000 0.961 129 D HN 0.164 nan 8.370 nan 0.000 0.447 130 F N 0.490 120.344 119.950 -0.160 0.000 2.069 130 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 130 F C 2.171 178.053 175.800 0.136 0.000 1.113 130 F CA 1.090 59.002 58.000 -0.146 0.000 1.214 130 F CB -0.467 38.365 39.000 -0.281 0.000 0.978 130 F HN -0.142 nan 8.300 nan 0.000 0.474 131 V N 0.824 121.091 119.914 0.588 0.000 2.358 131 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 131 V C 2.158 178.592 176.094 0.568 0.000 1.047 131 V CA 2.063 64.757 62.300 0.656 0.000 1.035 131 V CB -0.787 31.464 31.823 0.713 0.000 0.658 131 V HN 0.365 nan 8.190 nan 0.000 0.452 132 N N 0.152 119.137 118.700 0.475 0.000 2.120 132 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 132 N C 1.892 177.521 175.510 0.199 0.000 1.024 132 N CA 1.554 54.822 53.050 0.364 0.000 0.852 132 N CB -0.324 38.340 38.487 0.293 0.000 1.003 132 N HN 0.565 nan 8.380 nan 0.000 0.424 133 E N 0.280 120.534 120.200 0.090 0.000 2.077 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 133 E C 1.921 178.508 176.600 -0.022 0.000 0.989 133 E CA 0.993 57.377 56.400 -0.027 0.000 0.800 133 E CB -0.493 29.118 29.700 -0.149 0.000 0.746 133 E HN 0.456 nan 8.360 nan 0.000 0.452 134 Y N -0.161 120.081 120.300 -0.097 0.000 2.145 134 Y HA -0.252 4.297 4.550 -0.000 0.000 0.286 134 Y C 2.484 178.357 175.900 -0.046 0.000 1.145 134 Y CA 2.516 60.582 58.100 -0.056 0.000 1.148 134 Y CB -0.521 37.983 38.460 0.074 0.000 0.981 134 Y HN 0.351 nan 8.280 nan 0.000 0.507 135 H N -1.651 117.420 119.070 0.002 0.000 2.389 135 H HA -0.166 4.389 4.556 -0.000 0.000 0.299 135 H C 2.200 177.331 175.328 -0.327 0.000 1.081 135 H CA 2.263 58.100 56.048 -0.350 0.000 1.345 135 H CB -0.499 28.670 29.762 -0.988 0.000 1.393 135 H HN 0.535 nan 8.280 nan 0.000 0.520 136 H N -0.403 118.483 119.070 -0.307 0.000 2.353 136 H HA -0.062 4.495 4.556 0.000 0.000 0.300 136 H C 2.204 177.351 175.328 -0.303 0.000 1.090 136 H CA 1.960 57.835 56.048 -0.288 0.000 1.327 136 H CB -0.308 29.370 29.762 -0.139 0.000 1.383 136 H HN 0.463 nan 8.280 nan 0.000 0.508 137 A N -0.799 121.910 122.820 -0.185 0.000 1.898 137 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 137 A C 2.386 179.782 177.584 -0.312 0.000 1.181 137 A CA 2.053 53.949 52.037 -0.236 0.000 0.620 137 A CB -0.679 18.155 19.000 -0.276 0.000 0.819 137 A HN 0.667 nan 8.150 nan 0.000 0.442 138 T N -4.977 109.334 114.554 -0.405 0.000 2.985 138 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 138 T C 0.954 175.518 174.700 -0.227 0.000 1.021 138 T CA 1.312 63.250 62.100 -0.270 0.000 0.957 138 T CB 0.059 68.729 68.868 -0.331 0.000 1.047 138 T HN 1.688 nan 8.240 nan 0.000 0.511 139 S N 0.217 115.642 115.700 -0.457 0.000 2.857 139 S HA -0.174 4.295 4.470 -0.000 0.000 0.268 139 S C 0.093 174.373 174.600 -0.533 0.000 1.297 139 S CA 0.364 58.230 58.200 -0.556 0.000 1.280 139 S CB -1.672 61.370 63.200 -0.264 0.000 1.562 139 S HN 0.674 nan 8.310 nan 0.000 0.661 140 R N 0.190 120.432 120.500 -0.430 0.000 2.562 140 R HA 0.511 4.851 4.340 -0.000 0.000 0.298 140 R C -0.526 175.796 176.300 0.036 0.000 0.961 140 R CA -0.556 55.377 56.100 -0.279 0.000 0.881 140 R CB 0.556 30.510 30.300 -0.577 0.000 1.159 140 R HN 0.453 nan 8.270 nan 0.000 0.450 141 W N 4.558 126.033 121.300 0.292 0.000 2.251 141 W HA 0.170 4.830 4.660 -0.000 0.000 0.327 141 W C -1.450 175.166 176.519 0.163 0.000 1.361 141 W CA -1.056 56.434 57.345 0.241 0.000 1.234 141 W CB 0.197 29.722 29.460 0.109 0.000 1.212 141 W HN 0.314 nan 8.180 nan 0.000 0.557 142 P HA 0.102 nan 4.420 nan 0.000 0.274 142 P C -0.399 176.996 177.300 0.158 0.000 1.237 142 P CA -0.145 62.974 63.100 0.033 0.000 0.793 142 P CB 0.803 32.410 31.700 -0.155 0.000 0.977 143 M N 1.428 121.084 119.600 0.093 0.000 2.243 143 M HA 0.291 4.771 4.480 -0.000 0.000 0.341 143 M C 0.449 176.784 176.300 0.059 0.000 1.130 143 M CA 0.282 55.643 55.300 0.100 0.000 1.162 143 M CB -0.004 32.650 32.600 0.089 0.000 1.497 143 M HN 0.202 nan 8.290 nan 0.000 0.456 144 I N 2.029 122.606 120.570 0.012 0.000 2.389 144 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 144 I C -1.231 174.771 176.117 -0.192 0.000 0.999 144 I CA -0.676 60.571 61.300 -0.088 0.000 1.129 144 I CB 1.361 39.307 38.000 -0.090 0.000 1.288 144 I HN 0.564 nan 8.210 nan 0.000 0.444 145 Y N 7.004 127.127 120.300 -0.295 0.000 2.331 145 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 145 Y C -0.161 175.525 175.900 -0.357 0.000 0.976 145 Y CA 0.104 58.018 58.100 -0.311 0.000 1.137 145 Y CB 1.417 39.701 38.460 -0.294 0.000 1.172 145 Y HN 0.588 nan 8.280 nan 0.000 0.478 146 T N 3.082 117.130 114.554 -0.844 0.000 2.665 146 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 146 T C -1.038 173.284 174.700 -0.629 0.000 1.334 146 T CA -0.184 61.512 62.100 -0.672 0.000 1.011 146 T CB 1.049 69.744 68.868 -0.289 0.000 1.573 146 T HN 0.746 nan 8.240 nan 0.000 0.492 147 T N -0.423 113.920 114.554 -0.351 0.000 2.940 147 T HA 0.742 5.092 4.350 -0.000 0.000 0.288 147 T C 1.475 176.168 174.700 -0.011 0.000 1.033 147 T CA -0.011 61.975 62.100 -0.189 0.000 1.033 147 T CB 1.333 70.156 68.868 -0.074 0.000 1.079 147 T HN 0.778 nan 8.240 nan 0.000 0.496 148 A N 0.915 123.729 122.820 -0.012 0.000 1.933 148 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 148 A C 1.912 179.579 177.584 0.139 0.000 1.175 148 A CA 2.122 54.201 52.037 0.070 0.000 0.628 148 A CB -1.293 17.724 19.000 0.028 0.000 0.814 148 A HN 1.057 nan 8.150 nan 0.000 0.444 149 D N -2.030 118.446 120.400 0.128 0.000 2.117 149 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 149 D C 1.675 178.069 176.300 0.157 0.000 0.987 149 D CA 1.470 55.558 54.000 0.147 0.000 0.829 149 D CB -0.291 40.623 40.800 0.192 0.000 0.961 149 D HN 0.606 nan 8.370 nan 0.000 0.460 150 W N 0.278 121.560 121.300 -0.030 0.000 2.358 150 W HA -0.100 4.560 4.660 0.000 0.000 0.303 150 W C 2.110 178.598 176.519 -0.051 0.000 1.208 150 W CA 1.255 58.510 57.345 -0.150 0.000 1.274 150 W CB -0.438 28.711 29.460 -0.518 0.000 1.138 150 W HN 0.171 nan 8.180 nan 0.000 0.515 151 W N 1.280 122.661 121.300 0.135 0.000 2.358 151 W HA -0.272 4.389 4.660 0.000 0.000 0.303 151 W C 1.977 178.409 176.519 -0.145 0.000 1.208 151 W CA 1.975 59.357 57.345 0.062 0.000 1.274 151 W CB -0.904 28.631 29.460 0.125 0.000 1.138 151 W HN -0.012 nan 8.180 nan 0.000 0.515 152 N N 0.587 119.305 118.700 0.029 0.000 2.058 152 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 152 N C 2.058 177.407 175.510 -0.269 0.000 1.037 152 N CA 2.276 55.272 53.050 -0.091 0.000 0.848 152 N CB -0.672 37.823 38.487 0.014 0.000 1.021 152 N HN 0.054 nan 8.380 nan 0.000 0.422 153 R N -0.691 119.649 120.500 -0.268 0.000 2.075 153 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 153 R C 1.296 177.349 176.300 -0.411 0.000 1.126 153 R CA 1.702 57.644 56.100 -0.264 0.000 0.963 153 R CB -0.480 29.694 30.300 -0.210 0.000 0.858 153 R HN 0.348 nan 8.270 nan 0.000 0.435 154 c N -0.476 117.622 118.600 -0.837 0.000 2.780 154 c HA 0.192 4.762 4.570 -0.000 0.000 0.267 154 c C 1.987 175.595 174.090 -0.803 0.000 1.266 154 c CA 0.528 56.311 56.329 -0.911 0.000 1.709 154 c CB 0.261 41.685 42.510 -1.810 0.000 1.975 154 c HN 0.726 nan 8.230 nan 0.000 0.582 155 T N -3.745 110.191 114.554 -1.030 0.000 3.043 155 T HA 0.352 4.702 4.350 -0.000 0.000 0.272 155 T C 1.292 175.387 174.700 -1.008 0.000 0.990 155 T CA 0.990 62.519 62.100 -0.952 0.000 0.897 155 T CB 0.116 68.256 68.868 -1.213 0.000 1.111 155 T HN 0.756 nan 8.240 nan 0.000 0.529 156 G N 2.439 110.450 108.800 -1.315 0.000 2.246 156 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 156 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 156 G C 0.271 174.987 174.900 -0.307 0.000 1.055 156 G CA 0.304 44.964 45.100 -0.733 0.000 0.851 156 G HN 1.027 nan 8.290 nan 0.000 0.500 157 N N -2.247 116.278 118.700 -0.290 0.000 2.740 157 N HA -0.066 4.673 4.740 -0.000 0.000 0.248 157 N C 0.757 176.381 175.510 0.190 0.000 1.062 157 N CA 1.954 55.047 53.050 0.072 0.000 0.704 157 N CB -1.220 37.342 38.487 0.125 0.000 0.968 157 N HN 1.971 nan 8.380 nan 0.000 0.547 158 A N 0.478 123.321 122.820 0.039 0.000 2.498 158 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 158 A C 0.828 178.672 177.584 0.434 0.000 1.068 158 A CA 0.335 52.482 52.037 0.183 0.000 0.766 158 A CB 0.395 19.452 19.000 0.095 0.000 1.003 158 A HN 0.421 nan 8.150 nan 0.000 0.497 159 K N 0.269 120.793 120.400 0.207 0.000 2.209 159 K HA 0.599 4.919 4.320 -0.000 0.000 0.238 159 K C 1.053 177.655 176.600 0.004 0.000 1.028 159 K CA 0.174 56.510 56.287 0.082 0.000 0.935 159 K CB 0.662 33.162 32.500 -0.000 0.000 1.162 159 K HN 1.379 nan 8.250 nan 0.000 0.485 160 G N -0.035 108.649 108.800 -0.193 0.000 2.179 160 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 160 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 160 G C 0.349 174.849 174.900 -0.666 0.000 0.990 160 G CA -0.193 44.689 45.100 -0.363 0.000 0.646 160 G HN 0.478 nan 8.290 nan 0.000 0.517 161 F N 0.672 120.375 119.950 -0.413 0.000 2.727 161 F HA 0.360 4.887 4.527 -0.000 0.000 0.302 161 F C 2.455 177.739 175.800 -0.861 0.000 1.107 161 F CA 0.813 58.487 58.000 -0.543 0.000 1.277 161 F CB 0.109 38.844 39.000 -0.443 0.000 1.079 161 F HN 0.177 nan 8.300 nan 0.000 0.594 162 G N 0.479 108.656 108.800 -1.038 0.000 2.443 162 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 162 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 162 G C 1.150 175.735 174.900 -0.525 0.000 1.131 162 G CA 1.239 45.541 45.100 -1.329 0.000 0.775 162 G HN 0.410 nan 8.290 nan 0.000 0.547 163 D N -0.335 119.833 120.400 -0.387 0.000 2.354 163 D HA 0.055 4.695 4.640 -0.000 0.000 0.209 163 D C 1.934 178.095 176.300 -0.232 0.000 1.015 163 D CA 0.493 54.351 54.000 -0.237 0.000 0.867 163 D CB 0.058 40.740 40.800 -0.197 0.000 0.933 163 D HN 0.178 nan 8.370 nan 0.000 0.520 164 K N -0.337 119.846 120.400 -0.362 0.000 2.306 164 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 164 K C 0.192 176.687 176.600 -0.174 0.000 1.083 164 K CA 0.139 56.121 56.287 -0.509 0.000 0.959 164 K CB 0.214 31.908 32.500 -1.344 0.000 0.994 164 K HN 0.118 nan 8.250 nan 0.000 0.492 165 C N 4.400 123.697 119.300 -0.004 0.000 2.265 165 C HA 0.366 4.826 4.460 -0.000 0.000 0.332 165 C C -2.367 172.849 174.990 0.377 0.000 1.248 165 C CA -1.576 57.603 59.018 0.268 0.000 1.727 165 C CB 0.557 28.518 27.740 0.368 0.000 2.348 165 C HN 0.182 nan 8.230 nan 0.000 0.519 166 P HA 0.073 nan 4.420 nan 0.000 0.264 166 P C -0.427 176.919 177.300 0.077 0.000 1.193 166 P CA -0.104 63.113 63.100 0.196 0.000 0.763 166 P CB 0.379 32.170 31.700 0.152 0.000 0.810 167 L N 5.765 126.904 121.223 -0.141 0.000 2.290 167 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 167 L C -0.820 175.906 176.870 -0.241 0.000 1.078 167 L CA -0.115 54.381 54.840 -0.573 0.000 0.815 167 L CB 0.846 42.147 42.059 -1.263 0.000 1.162 167 L HN 0.062 nan 8.230 nan 0.000 0.435 168 V N 7.126 126.910 119.914 -0.218 0.000 2.328 168 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 168 V C -0.008 175.963 176.094 -0.205 0.000 1.021 168 V CA -0.525 61.754 62.300 -0.035 0.000 0.838 168 V CB 1.114 33.026 31.823 0.148 0.000 0.999 168 V HN 0.619 nan 8.190 nan 0.000 0.447 169 L N 4.596 125.730 121.223 -0.149 0.000 2.287 169 L HA 0.759 5.099 4.340 -0.000 0.000 0.287 169 L C 0.431 177.221 176.870 -0.133 0.000 1.022 169 L CA -0.483 54.204 54.840 -0.256 0.000 0.814 169 L CB 1.536 43.469 42.059 -0.209 0.000 1.217 169 L HN 0.739 nan 8.230 nan 0.000 0.420 170 A N 4.545 127.189 122.820 -0.292 0.000 2.320 170 A HA 0.771 5.091 4.320 -0.000 0.000 0.287 170 A C -0.259 177.247 177.584 -0.131 0.000 1.181 170 A CA -0.129 51.821 52.037 -0.146 0.000 0.831 170 A CB 0.708 19.536 19.000 -0.286 0.000 1.102 170 A HN 0.848 nan 8.150 nan 0.000 0.513 171 A N 2.869 125.726 122.820 0.062 0.000 2.541 171 A HA 0.532 4.852 4.320 -0.000 0.000 0.285 171 A C -1.591 176.215 177.584 0.370 0.000 1.058 171 A CA -0.537 51.550 52.037 0.084 0.000 0.886 171 A CB 0.382 19.429 19.000 0.079 0.000 1.411 171 A HN 0.643 nan 8.150 nan 0.000 0.403 172 Y N 1.942 122.321 120.300 0.133 0.000 2.504 172 Y HA 0.588 5.138 4.550 -0.000 0.000 0.351 172 Y C 0.856 176.827 175.900 0.119 0.000 0.988 172 Y CA -0.655 57.495 58.100 0.083 0.000 1.239 172 Y CB 0.597 39.071 38.460 0.024 0.000 1.128 172 Y HN 0.843 nan 8.280 nan 0.000 0.525 173 S N -1.150 114.765 115.700 0.359 0.000 2.558 173 S HA 0.247 4.717 4.470 -0.000 0.000 0.277 173 S C 0.481 175.283 174.600 0.337 0.000 1.143 173 S CA -0.487 57.884 58.200 0.285 0.000 0.865 173 S CB 0.949 64.293 63.200 0.240 0.000 1.102 173 S HN 0.395 nan 8.310 nan 0.000 0.454 174 S N 1.273 117.102 115.700 0.215 0.000 2.400 174 S HA 0.030 4.500 4.470 -0.000 0.000 0.232 174 S C 0.851 175.645 174.600 0.323 0.000 1.025 174 S CA 0.901 59.225 58.200 0.207 0.000 0.993 174 S CB -0.341 62.931 63.200 0.119 0.000 0.808 174 S HN 0.731 nan 8.310 nan 0.000 0.478 175 S N 2.607 118.457 115.700 0.250 0.000 2.537 175 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 175 S C -2.711 171.750 174.600 -0.231 0.000 1.092 175 S CA -1.612 56.646 58.200 0.095 0.000 1.048 175 S CB 1.357 64.572 63.200 0.025 0.000 1.053 175 S HN 0.101 nan 8.310 nan 0.000 0.501 176 P HA 0.175 nan 4.420 nan 0.000 0.268 176 P C -2.524 174.347 177.300 -0.716 0.000 1.208 176 P CA -1.049 61.219 63.100 -1.387 0.000 0.777 176 P CB -0.418 30.876 31.700 -0.677 0.000 0.875 177 P HA 0.083 nan 4.420 nan 0.000 0.267 177 P C 0.353 177.552 177.300 -0.168 0.000 1.205 177 P CA 0.218 63.099 63.100 -0.366 0.000 0.765 177 P CB 0.494 31.963 31.700 -0.385 0.000 0.828 178 K N 1.629 121.971 120.400 -0.097 0.000 2.284 178 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 178 K C 1.172 177.760 176.600 -0.020 0.000 1.048 178 K CA 1.272 57.533 56.287 -0.042 0.000 0.987 178 K CB -0.973 31.507 32.500 -0.033 0.000 0.800 178 K HN 0.708 nan 8.250 nan 0.000 0.486 179 T N 0.721 115.259 114.554 -0.027 0.000 2.739 179 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 179 T C -0.221 174.477 174.700 -0.002 0.000 0.929 179 T CA -0.646 61.451 62.100 -0.005 0.000 1.014 179 T CB -0.156 68.713 68.868 0.001 0.000 0.914 179 T HN 0.100 nan 8.240 nan 0.000 0.509 180 I N 6.496 127.081 120.570 0.025 0.000 2.339 180 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 180 I C -1.786 174.379 176.117 0.079 0.000 0.994 180 I CA -3.109 58.214 61.300 0.038 0.000 1.191 180 I CB 1.028 39.068 38.000 0.067 0.000 1.343 180 I HN 0.531 nan 8.210 nan 0.000 0.458 181 P HA 0.262 nan 4.420 nan 0.000 0.274 181 P C 0.557 178.043 177.300 0.311 0.000 1.246 181 P CA 0.338 63.532 63.100 0.156 0.000 0.795 181 P CB 0.842 32.528 31.700 -0.023 0.000 1.006 182 G N 2.291 111.309 108.800 0.363 0.000 2.614 182 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.303 182 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.303 182 G C 0.148 175.118 174.900 0.117 0.000 1.270 182 G CA 0.842 46.129 45.100 0.312 0.000 0.988 182 G HN 0.737 nan 8.290 nan 0.000 0.551 183 D N -0.713 119.636 120.400 -0.085 0.000 2.463 183 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 183 D C 0.363 176.564 176.300 -0.166 0.000 1.174 183 D CA -0.498 53.430 54.000 -0.119 0.000 0.829 183 D CB -0.285 40.419 40.800 -0.159 0.000 0.993 183 D HN 0.489 nan 8.370 nan 0.000 0.497 184 W N 1.661 122.918 121.300 -0.071 0.000 2.181 184 W HA 0.142 4.802 4.660 -0.001 0.000 0.335 184 W C 1.247 177.719 176.519 -0.078 0.000 1.310 184 W CA -0.409 56.882 57.345 -0.091 0.000 1.226 184 W CB 0.913 30.297 29.460 -0.126 0.000 1.155 184 W HN 0.010 nan 8.180 nan 0.000 0.565 185 K N 0.813 121.289 120.400 0.128 0.000 2.186 185 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 185 K C 0.963 177.562 176.600 -0.001 0.000 1.052 185 K CA 0.908 57.215 56.287 0.034 0.000 0.965 185 K CB 0.348 32.837 32.500 -0.017 0.000 0.746 185 K HN 0.297 nan 8.250 nan 0.000 0.457 186 T N -0.881 113.667 114.554 -0.010 0.000 2.711 186 T HA 0.261 4.611 4.350 -0.000 0.000 0.302 186 T C -1.777 172.861 174.700 -0.104 0.000 1.373 186 T CA -1.052 60.964 62.100 -0.140 0.000 1.000 186 T CB 0.731 69.368 68.868 -0.385 0.000 1.483 186 T HN 0.286 nan 8.240 nan 0.000 0.499 187 W N 1.754 122.964 121.300 -0.149 0.000 2.261 187 W HA 0.421 5.080 4.660 -0.000 0.000 0.323 187 W C 0.181 176.612 176.519 -0.147 0.000 1.243 187 W CA -0.624 56.608 57.345 -0.187 0.000 1.210 187 W CB -0.617 28.745 29.460 -0.162 0.000 1.149 187 W HN 0.614 nan 8.180 nan 0.000 0.562 188 T N 2.593 117.196 114.554 0.080 0.000 2.894 188 T HA 0.126 4.476 4.350 -0.000 0.000 0.258 188 T C 0.746 175.558 174.700 0.188 0.000 1.043 188 T CA 0.857 62.961 62.100 0.006 0.000 1.141 188 T CB 0.048 68.958 68.868 0.070 0.000 0.873 188 T HN 0.275 nan 8.240 nan 0.000 0.449 189 I N 0.067 120.863 120.570 0.376 0.000 2.647 189 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 189 I C -1.622 174.739 176.117 0.406 0.000 1.078 189 I CA -1.119 60.460 61.300 0.464 0.000 1.048 189 I CB 2.673 40.873 38.000 0.333 0.000 1.239 189 I HN 0.218 nan 8.210 nan 0.000 0.421 190 W N 6.764 128.034 121.300 -0.050 0.000 2.411 190 W HA 0.398 5.058 4.660 -0.001 0.000 0.317 190 W C -0.693 175.719 176.519 -0.179 0.000 1.030 190 W CA -1.000 56.057 57.345 -0.480 0.000 1.239 190 W CB 1.069 29.683 29.460 -1.410 0.000 1.304 190 W HN 0.445 nan 8.180 nan 0.000 0.437 191 Q N 5.825 125.611 119.800 -0.022 0.000 2.369 191 Q HA 0.041 4.381 4.340 -0.000 0.000 0.247 191 Q C 1.069 176.898 176.000 -0.285 0.000 1.083 191 Q CA 0.201 55.964 55.803 -0.067 0.000 0.905 191 Q CB 0.515 29.408 28.738 0.259 0.000 1.305 191 Q HN 0.695 nan 8.270 nan 0.000 0.465 192 N N 1.385 119.630 118.700 -0.758 0.000 2.325 192 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 192 N C -0.256 174.965 175.510 -0.482 0.000 1.088 192 N CA 0.251 52.690 53.050 -1.018 0.000 0.879 192 N CB 0.611 37.972 38.487 -1.877 0.000 0.983 192 N HN 0.388 nan 8.380 nan 0.000 0.471 193 S N -0.039 115.287 115.700 -0.623 0.000 2.615 193 S HA 0.292 4.761 4.470 -0.000 0.000 0.269 193 S C -1.322 172.654 174.600 -1.041 0.000 1.161 193 S CA -0.578 57.078 58.200 -0.906 0.000 0.817 193 S CB 1.431 64.366 63.200 -0.441 0.000 1.131 193 S HN 0.078 nan 8.310 nan 0.000 0.467 194 D N -0.904 118.914 120.400 -0.969 0.000 2.427 194 D HA 0.308 4.948 4.640 -0.000 0.000 0.224 194 D C 0.425 176.612 176.300 -0.188 0.000 1.157 194 D CA -0.072 53.682 54.000 -0.410 0.000 0.828 194 D CB -0.050 40.636 40.800 -0.190 0.000 0.974 194 D HN 0.745 nan 8.370 nan 0.000 0.498 195 K N 0.481 120.766 120.400 -0.192 0.000 3.239 195 K HA 0.189 4.509 4.320 -0.000 0.000 0.204 195 K C -0.645 175.895 176.600 -0.101 0.000 1.126 195 K CA -0.903 55.310 56.287 -0.123 0.000 0.948 195 K CB -0.768 31.652 32.500 -0.135 0.000 0.818 195 K HN 0.249 nan 8.250 nan 0.000 0.480 196 Y N 1.588 121.782 120.300 -0.178 0.000 2.610 196 Y HA 0.064 4.614 4.550 -0.000 0.000 0.332 196 Y C 1.739 177.491 175.900 -0.247 0.000 1.201 196 Y CA 0.225 58.208 58.100 -0.196 0.000 1.465 196 Y CB 1.407 39.779 38.460 -0.146 0.000 1.283 196 Y HN 0.452 nan 8.280 nan 0.000 0.563 197 K N 2.802 122.534 120.400 -1.113 0.000 2.074 197 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 197 K C 0.561 176.521 176.600 -1.066 0.000 1.048 197 K CA 2.329 57.996 56.287 -1.034 0.000 0.926 197 K CB -0.185 31.628 32.500 -1.146 0.000 0.713 197 K HN 0.943 nan 8.250 nan 0.000 0.444 198 H N -1.429 117.079 119.070 -0.937 0.000 2.520 198 H HA 0.313 4.869 4.556 0.000 0.000 0.284 198 H C 0.001 175.167 175.328 -0.269 0.000 1.037 198 H CA 0.209 55.938 56.048 -0.531 0.000 1.168 198 H CB 1.181 30.599 29.762 -0.573 0.000 1.497 198 H HN 0.423 nan 8.280 nan 0.000 0.547 199 G N -0.909 107.837 108.800 -0.091 0.000 2.528 199 G HA2 0.362 4.322 3.960 -0.000 0.000 0.681 199 G HA3 0.362 4.322 3.960 -0.000 0.000 0.681 199 G C 0.170 175.214 174.900 0.241 0.000 1.340 199 G CA -0.577 44.563 45.100 0.066 0.000 0.855 199 G HN 0.807 nan 8.290 nan 0.000 0.649 200 G N 1.095 109.997 108.800 0.169 0.000 2.553 200 G HA2 0.159 4.119 3.960 -0.000 0.000 0.242 200 G HA3 0.159 4.119 3.960 -0.000 0.000 0.242 200 G C -0.366 174.622 174.900 0.146 0.000 1.277 200 G CA 0.529 45.738 45.100 0.181 0.000 0.910 200 G HN 1.460 nan 8.290 nan 0.000 0.576 201 D N 0.083 120.549 120.400 0.110 0.000 2.228 201 D HA 0.563 5.203 4.640 -0.000 0.000 0.247 201 D C 0.103 176.389 176.300 -0.023 0.000 0.995 201 D CA 0.187 54.192 54.000 0.008 0.000 0.903 201 D CB 1.703 42.498 40.800 -0.007 0.000 1.205 201 D HN 0.507 nan 8.370 nan 0.000 0.459 202 S N 0.770 116.404 115.700 -0.110 0.000 2.537 202 S HA 0.272 4.742 4.470 -0.000 0.000 0.275 202 S C -0.802 173.663 174.600 -0.225 0.000 1.272 202 S CA -0.538 57.544 58.200 -0.197 0.000 1.050 202 S CB 0.519 63.639 63.200 -0.133 0.000 0.961 202 S HN 0.247 nan 8.310 nan 0.000 0.496 203 D N 2.832 123.104 120.400 -0.213 0.000 2.671 203 D HA 0.394 5.034 4.640 -0.000 0.000 0.232 203 D C -1.053 175.286 176.300 0.064 0.000 1.114 203 D CA -0.562 53.407 54.000 -0.052 0.000 0.858 203 D CB 1.833 42.711 40.800 0.130 0.000 1.544 203 D HN 0.498 nan 8.370 nan 0.000 0.471 204 K N 1.186 121.697 120.400 0.184 0.000 2.426 204 K HA 0.329 4.649 4.320 -0.000 0.000 0.254 204 K C -0.818 176.150 176.600 0.613 0.000 0.936 204 K CA -0.788 55.725 56.287 0.377 0.000 0.801 204 K CB 2.253 34.926 32.500 0.289 0.000 1.139 204 K HN 0.282 nan 8.250 nan 0.000 0.424 205 F N 2.594 122.858 119.950 0.522 0.000 2.384 205 F HA 0.221 4.748 4.527 0.000 0.000 0.338 205 F C 0.442 176.457 175.800 0.359 0.000 1.103 205 F CA -0.605 57.595 58.000 0.333 0.000 1.157 205 F CB 0.738 39.769 39.000 0.052 0.000 1.167 205 F HN 0.416 nan 8.300 nan 0.000 0.529 206 N N 4.006 122.196 118.700 -0.850 0.000 2.968 206 N HA 0.451 5.191 4.740 -0.000 0.000 0.271 206 N C -0.323 174.636 175.510 -0.918 0.000 1.174 206 N CA 0.544 53.126 53.050 -0.780 0.000 1.096 206 N CB -0.082 37.780 38.487 -1.043 0.000 1.403 206 N HN 0.990 nan 8.380 nan 0.000 0.522 207 G N 1.782 110.349 108.800 -0.389 0.000 2.356 207 G HA2 0.062 4.022 3.960 -0.000 0.000 0.300 207 G HA3 0.062 4.022 3.960 -0.000 0.000 0.300 207 G C -3.377 171.722 174.900 0.332 0.000 1.331 207 G CA -0.848 44.255 45.100 0.005 0.000 0.905 207 G HN 0.141 nan 8.290 nan 0.000 0.587 208 P HA 0.330 nan 4.420 nan 0.000 0.277 208 P C 1.009 178.443 177.300 0.223 0.000 1.271 208 P CA -0.452 62.782 63.100 0.223 0.000 0.795 208 P CB 0.953 32.737 31.700 0.139 0.000 1.101 209 M N 1.246 120.929 119.600 0.137 0.000 2.149 209 M HA -0.151 4.328 4.480 -0.000 0.000 0.261 209 M C 1.832 178.147 176.300 0.026 0.000 1.064 209 M CA 2.631 57.968 55.300 0.062 0.000 1.102 209 M CB -1.690 30.947 32.600 0.063 0.000 1.369 209 M HN 0.512 nan 8.290 nan 0.000 0.408 210 T N -2.569 112.019 114.554 0.057 0.000 2.759 210 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 210 T C 1.783 176.514 174.700 0.052 0.000 1.042 210 T CA 1.223 63.351 62.100 0.047 0.000 1.140 210 T CB -0.483 68.418 68.868 0.055 0.000 0.864 210 T HN 0.383 nan 8.240 nan 0.000 0.455 211 Q N 0.485 120.352 119.800 0.112 0.000 2.123 211 Q HA 0.137 4.477 4.340 -0.000 0.000 0.199 211 Q C 2.379 178.391 176.000 0.021 0.000 0.966 211 Q CA 0.711 56.621 55.803 0.179 0.000 0.845 211 Q CB -0.653 28.295 28.738 0.351 0.000 0.907 211 Q HN 0.473 nan 8.270 nan 0.000 0.439 212 L N 1.245 122.268 121.223 -0.334 0.000 2.046 212 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 212 L C 2.193 178.849 176.870 -0.357 0.000 1.077 212 L CA 1.742 56.045 54.840 -0.895 0.000 0.747 212 L CB -0.332 41.210 42.059 -0.862 0.000 0.896 212 L HN 0.040 nan 8.230 nan 0.000 0.432 213 R N -0.749 119.654 120.500 -0.161 0.000 2.152 213 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 213 R C 2.156 178.455 176.300 -0.002 0.000 1.117 213 R CA 0.884 56.950 56.100 -0.057 0.000 0.981 213 R CB -0.229 30.060 30.300 -0.018 0.000 0.870 213 R HN 0.335 nan 8.270 nan 0.000 0.451 214 K N 0.644 121.048 120.400 0.007 0.000 2.167 214 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 214 K C 2.010 178.652 176.600 0.070 0.000 1.052 214 K CA 0.502 56.823 56.287 0.057 0.000 0.956 214 K CB -0.140 32.403 32.500 0.072 0.000 0.735 214 K HN 0.067 nan 8.250 nan 0.000 0.451 215 L N 1.282 122.524 121.223 0.032 0.000 2.042 215 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 215 L C 2.142 179.060 176.870 0.080 0.000 1.076 215 L CA 1.959 56.827 54.840 0.048 0.000 0.749 215 L CB -0.694 41.362 42.059 -0.005 0.000 0.893 215 L HN 0.088 nan 8.230 nan 0.000 0.432 216 A N -0.986 121.882 122.820 0.080 0.000 1.902 216 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 216 A C 2.451 180.290 177.584 0.425 0.000 1.181 216 A CA 2.081 54.257 52.037 0.231 0.000 0.623 216 A CB -1.023 18.051 19.000 0.124 0.000 0.818 216 A HN 0.657 nan 8.150 nan 0.000 0.443 217 S N -1.588 114.279 115.700 0.279 0.000 2.446 217 S HA 0.399 4.869 4.470 -0.000 0.000 0.225 217 S C 1.328 176.148 174.600 0.367 0.000 1.016 217 S CA 1.013 59.415 58.200 0.336 0.000 0.943 217 S CB -0.930 62.374 63.200 0.173 0.000 0.786 217 S HN 2.087 nan 8.310 nan 0.000 0.508 218 G N 0.000 108.917 108.800 0.195 0.000 5.446 218 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 218 G CA 0.000 45.160 45.100 0.101 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925