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 2g8s_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATVNVEVLQD KLDHPWALAF LPDNHGXLIT LRGGELRHWQ AGKGLSAPLS DATA SEQUENCE GVPDVWAHGQ GGLLDVVLAP DFAQSRRIWL SYSEVGDDGK AGTAVGYGRL DATA SEQUENCE SDDLSKVTDF RTVFRQXPKL STGNHFGGRL VFDGKGYLFI ALGENNQRPT DATA SEQUENCE AQDLDKLQGK LVRLTDQGEI PDDNPFIKES GVRAEIWSYG IRNPQGXAXN DATA SEQUENCE PWSNALWLNE HGPRGGDEIN IPQKGKNYGW PLATWGINYS GFKIPEAKGE DATA SEQUENCE IVAGTEQPVF YWKDSPAVSG XAFYNSDKFP QWQQKLFIGA LKDKDVIVXS DATA SEQUENCE VNGDKVTEDG RILTDRGQRI RDVRTGPDGY LYVLTDESSG ELLKVSPR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.578 177.584 -0.010 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 4 T N -1.484 113.068 114.554 -0.002 0.000 2.990 4 T HA 0.492 4.841 4.350 -0.002 0.000 0.250 4 T C 0.436 175.129 174.700 -0.011 0.000 1.041 4 T CA 0.844 62.944 62.100 0.001 0.000 1.010 4 T CB -0.194 68.692 68.868 0.028 0.000 1.003 4 T HN 1.573 nan 8.240 nan 0.000 0.499 5 V N -0.648 119.261 119.914 -0.008 0.000 3.001 5 V HA 0.695 4.813 4.120 -0.002 0.000 0.314 5 V C -1.275 174.787 176.094 -0.053 0.000 1.099 5 V CA -1.521 60.760 62.300 -0.030 0.000 0.989 5 V CB 1.781 33.634 31.823 0.050 0.000 1.040 5 V HN 0.094 nan 8.190 nan 0.000 0.434 6 N N 1.299 119.944 118.700 -0.092 0.000 2.499 6 N HA 0.643 5.381 4.740 -0.002 0.000 0.281 6 N C -0.908 174.575 175.510 -0.045 0.000 1.098 6 N CA -0.163 52.848 53.050 -0.065 0.000 0.979 6 N CB 1.828 40.271 38.487 -0.072 0.000 1.121 6 N HN 0.679 nan 8.380 nan 0.000 0.466 7 V N 1.244 121.136 119.914 -0.035 0.000 2.525 7 V HA 0.284 4.403 4.120 -0.002 0.000 0.299 7 V C -0.113 175.956 176.094 -0.041 0.000 1.034 7 V CA -0.811 61.465 62.300 -0.040 0.000 0.863 7 V CB 1.998 33.797 31.823 -0.040 0.000 0.999 7 V HN 0.624 nan 8.190 nan 0.000 0.423 8 E N 3.735 123.902 120.200 -0.055 0.000 2.158 8 E HA 0.557 4.906 4.350 -0.002 0.000 0.271 8 E C -1.314 175.244 176.600 -0.071 0.000 0.911 8 E CA -0.622 55.747 56.400 -0.053 0.000 0.767 8 E CB 2.072 31.739 29.700 -0.055 0.000 1.120 8 E HN 0.482 nan 8.360 nan 0.000 0.405 9 V N 7.199 127.080 119.914 -0.055 0.000 2.387 9 V HA 0.034 4.153 4.120 -0.002 0.000 0.260 9 V C 1.269 177.322 176.094 -0.069 0.000 1.054 9 V CA 0.135 62.394 62.300 -0.069 0.000 0.967 9 V CB 0.548 32.342 31.823 -0.048 0.000 1.036 9 V HN 0.861 nan 8.190 nan 0.000 0.481 10 L N 2.769 123.903 121.223 -0.148 0.000 2.162 10 L HA 0.115 4.454 4.340 -0.002 0.000 0.205 10 L C 0.945 177.713 176.870 -0.170 0.000 1.086 10 L CA 0.886 55.605 54.840 -0.201 0.000 0.778 10 L CB 0.062 41.781 42.059 -0.567 0.000 0.928 10 L HN 0.659 nan 8.230 nan 0.000 0.446 11 Q N 0.257 119.913 119.800 -0.239 0.000 2.295 11 Q HA 0.226 4.565 4.340 -0.002 0.000 0.268 11 Q C -1.686 174.259 176.000 -0.091 0.000 1.010 11 Q CA -0.732 54.995 55.803 -0.127 0.000 0.856 11 Q CB 1.799 30.369 28.738 -0.279 0.000 1.349 11 Q HN 0.157 nan 8.270 nan 0.000 0.412 12 D N 1.911 122.294 120.400 -0.028 0.000 2.569 12 D HA 0.406 5.045 4.640 -0.002 0.000 0.266 12 D C -0.674 175.617 176.300 -0.016 0.000 1.164 12 D CA -0.475 53.507 54.000 -0.030 0.000 1.071 12 D CB 0.627 41.417 40.800 -0.016 0.000 1.183 12 D HN 0.700 nan 8.370 nan 0.000 0.613 13 K N -1.013 119.374 120.400 -0.021 0.000 3.071 13 K HA -0.157 4.162 4.320 -0.002 0.000 0.265 13 K C -0.575 176.019 176.600 -0.010 0.000 1.060 13 K CA 0.242 56.522 56.287 -0.013 0.000 0.767 13 K CB -1.748 30.754 32.500 0.004 0.000 1.241 13 K HN 0.385 nan 8.250 nan 0.000 0.486 14 L N 1.055 122.261 121.223 -0.028 0.000 2.265 14 L HA 0.178 4.516 4.340 -0.002 0.000 0.288 14 L C 0.557 177.410 176.870 -0.027 0.000 1.058 14 L CA -0.682 54.147 54.840 -0.019 0.000 0.809 14 L CB 0.747 42.787 42.059 -0.032 0.000 1.179 14 L HN 0.028 nan 8.230 nan 0.000 0.429 15 D N 3.745 124.154 120.400 0.016 0.000 2.402 15 D HA 0.075 4.714 4.640 -0.002 0.000 0.235 15 D C 0.073 176.455 176.300 0.138 0.000 1.226 15 D CA -0.122 53.915 54.000 0.061 0.000 0.918 15 D CB -0.074 40.783 40.800 0.095 0.000 1.043 15 D HN 0.459 nan 8.370 nan 0.000 0.506 16 H N 0.991 120.078 119.070 0.029 0.000 2.591 16 H HA -0.146 4.409 4.556 -0.003 0.000 0.325 16 H C -2.146 173.236 175.328 0.090 0.000 1.096 16 H CA 0.318 56.401 56.048 0.058 0.000 1.108 16 H CB -1.185 28.616 29.762 0.065 0.000 1.590 16 H HN 0.398 nan 8.280 nan 0.000 0.399 17 P HA -0.098 nan 4.420 nan 0.000 0.269 17 P C 0.253 177.668 177.300 0.192 0.000 1.209 17 P CA 0.186 63.357 63.100 0.119 0.000 0.776 17 P CB 0.979 32.697 31.700 0.030 0.000 0.876 18 W N 2.920 124.237 121.300 0.028 0.000 3.063 18 W HA 0.474 5.130 4.660 -0.006 0.000 0.246 18 W C -0.044 176.487 176.519 0.019 0.000 1.145 18 W CA 0.866 58.233 57.345 0.036 0.000 1.510 18 W CB 0.725 30.215 29.460 0.050 0.000 0.904 18 W HN 0.491 nan 8.180 nan 0.000 0.679 19 A N 0.485 123.453 122.820 0.247 0.000 2.609 19 A HA 0.674 4.993 4.320 -0.002 0.000 0.291 19 A C -1.866 175.740 177.584 0.037 0.000 1.096 19 A CA -0.548 51.563 52.037 0.124 0.000 0.684 19 A CB 0.876 20.055 19.000 0.297 0.000 1.282 19 A HN 0.375 nan 8.150 nan 0.000 0.412 20 L N -2.063 119.120 121.223 -0.066 0.000 2.393 20 L HA 1.060 5.398 4.340 -0.002 0.000 0.260 20 L C -0.379 176.338 176.870 -0.256 0.000 1.002 20 L CA -0.722 54.014 54.840 -0.173 0.000 0.818 20 L CB 1.954 43.835 42.059 -0.298 0.000 1.369 20 L HN 1.487 nan 8.230 nan 0.000 0.412 21 A N 1.556 124.217 122.820 -0.266 0.000 2.359 21 A HA 0.806 5.125 4.320 -0.002 0.000 0.303 21 A C -1.256 176.148 177.584 -0.299 0.000 1.066 21 A CA -0.310 51.576 52.037 -0.252 0.000 0.730 21 A CB 0.525 19.478 19.000 -0.078 0.000 1.211 21 A HN 0.547 nan 8.150 nan 0.000 0.439 22 F N 2.104 122.014 119.950 -0.066 0.000 2.467 22 F HA 0.380 4.906 4.527 -0.002 0.000 0.362 22 F C 0.532 176.275 175.800 -0.095 0.000 1.090 22 F CA -0.029 57.925 58.000 -0.078 0.000 1.202 22 F CB 0.675 39.616 39.000 -0.098 0.000 1.113 22 F HN 0.361 nan 8.300 nan 0.000 0.541 23 L N 5.937 127.240 121.223 0.134 0.000 2.350 23 L HA 0.366 4.705 4.340 -0.002 0.000 0.275 23 L C -1.857 175.083 176.870 0.116 0.000 1.099 23 L CA -1.993 52.873 54.840 0.043 0.000 0.808 23 L CB 0.692 42.826 42.059 0.126 0.000 1.149 23 L HN 0.392 nan 8.230 nan 0.000 0.442 24 P HA 0.050 nan 4.420 nan 0.000 0.273 24 P C -0.691 176.730 177.300 0.202 0.000 1.250 24 P CA -0.171 63.011 63.100 0.137 0.000 0.793 24 P CB 0.362 32.162 31.700 0.165 0.000 1.011 25 D N -0.821 119.670 120.400 0.152 0.000 2.708 25 D HA -0.209 4.430 4.640 -0.002 0.000 0.236 25 D C -0.380 175.992 176.300 0.119 0.000 1.146 25 D CA 1.257 55.348 54.000 0.152 0.000 0.662 25 D CB -2.403 38.523 40.800 0.211 0.000 1.059 25 D HN 0.594 nan 8.370 nan 0.000 0.428 26 N N -1.422 117.329 118.700 0.084 0.000 2.725 26 N HA -0.274 4.465 4.740 -0.002 0.000 0.249 26 N C -0.164 175.339 175.510 -0.011 0.000 1.103 26 N CA 0.282 53.350 53.050 0.029 0.000 0.707 26 N CB -0.730 37.743 38.487 -0.024 0.000 1.043 26 N HN 0.546 nan 8.380 nan 0.000 0.553 27 H N 0.188 119.318 119.070 0.100 0.000 2.538 27 H HA 0.214 4.768 4.556 -0.003 0.000 0.286 27 H C 1.691 177.162 175.328 0.239 0.000 1.035 27 H CA 1.141 57.271 56.048 0.136 0.000 1.169 27 H CB 0.154 29.985 29.762 0.114 0.000 1.417 27 H HN 0.587 nan 8.280 nan 0.000 0.567 31 I N 0.842 121.453 120.570 0.070 0.000 2.533 31 I HA 0.413 4.581 4.170 -0.002 0.000 0.290 31 I C -0.022 176.138 176.117 0.073 0.000 1.056 31 I CA -0.572 60.757 61.300 0.048 0.000 1.057 31 I CB 2.564 40.584 38.000 0.034 0.000 1.240 31 I HN 0.595 nan 8.210 nan 0.000 0.423 32 T N 4.119 118.730 114.554 0.096 0.000 2.856 32 T HA 0.691 5.040 4.350 -0.002 0.000 0.292 32 T C -0.556 174.215 174.700 0.118 0.000 0.980 32 T CA -0.633 61.530 62.100 0.106 0.000 1.091 32 T CB 1.072 70.027 68.868 0.144 0.000 0.936 32 T HN 0.225 nan 8.240 nan 0.000 0.503 33 L N 3.082 124.354 121.223 0.082 0.000 2.296 33 L HA 0.540 4.879 4.340 -0.002 0.000 0.286 33 L C 1.678 178.587 176.870 0.066 0.000 1.023 33 L CA -0.666 54.227 54.840 0.089 0.000 0.812 33 L CB 1.555 43.651 42.059 0.060 0.000 1.223 33 L HN 0.718 nan 8.230 nan 0.000 0.421 34 R N 2.260 122.822 120.500 0.103 0.000 2.152 34 R HA -0.102 4.236 4.340 -0.002 0.000 0.232 34 R C 1.762 178.031 176.300 -0.053 0.000 1.117 34 R CA 1.434 57.550 56.100 0.027 0.000 0.981 34 R CB -0.110 30.240 30.300 0.083 0.000 0.870 34 R HN 0.955 nan 8.270 nan 0.000 0.451 35 G N -1.324 107.452 108.800 -0.040 0.000 2.498 35 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.219 35 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.219 35 G C 0.857 175.701 174.900 -0.094 0.000 1.119 35 G CA 0.716 45.762 45.100 -0.090 0.000 0.766 35 G HN 0.562 nan 8.290 nan 0.000 0.552 36 G N -1.026 107.730 108.800 -0.073 0.000 2.321 36 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.174 36 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.174 36 G C -0.209 174.643 174.900 -0.081 0.000 1.008 36 G CA -0.224 44.821 45.100 -0.092 0.000 0.739 36 G HN 0.470 nan 8.290 nan 0.000 0.502 37 E N -0.029 120.145 120.200 -0.044 0.000 2.191 37 E HA 0.619 4.968 4.350 -0.002 0.000 0.278 37 E C -0.877 175.718 176.600 -0.008 0.000 0.972 37 E CA -0.885 55.499 56.400 -0.027 0.000 0.804 37 E CB 2.506 32.203 29.700 -0.005 0.000 1.110 37 E HN 0.133 nan 8.360 nan 0.000 0.394 38 L N 3.478 124.695 121.223 -0.010 0.000 2.296 38 L HA 0.429 4.767 4.340 -0.002 0.000 0.286 38 L C -0.839 176.060 176.870 0.049 0.000 1.023 38 L CA -0.005 54.847 54.840 0.021 0.000 0.812 38 L CB 0.716 42.778 42.059 0.004 0.000 1.223 38 L HN 0.464 nan 8.230 nan 0.000 0.421 39 R N 2.811 123.359 120.500 0.080 0.000 2.837 39 R HA 0.430 4.768 4.340 -0.002 0.000 0.271 39 R C -1.271 175.136 176.300 0.177 0.000 0.993 39 R CA -0.924 55.243 56.100 0.113 0.000 0.931 39 R CB 1.844 32.203 30.300 0.098 0.000 1.206 39 R HN 0.671 nan 8.270 nan 0.000 0.474 40 H N 1.000 120.124 119.070 0.089 0.000 2.459 40 H HA 0.198 4.753 4.556 -0.002 0.000 0.332 40 H C -1.432 173.993 175.328 0.161 0.000 1.094 40 H CA -0.573 55.540 56.048 0.109 0.000 1.224 40 H CB 1.305 31.109 29.762 0.070 0.000 1.449 40 H HN 0.611 nan 8.280 nan 0.000 0.484 41 W N 5.714 126.761 121.300 -0.422 0.000 2.632 41 W HA 0.336 4.995 4.660 -0.001 0.000 0.328 41 W C -1.383 174.811 176.519 -0.541 0.000 1.044 41 W CA -0.597 56.511 57.345 -0.395 0.000 1.225 41 W CB 1.359 30.725 29.460 -0.156 0.000 1.396 41 W HN 0.645 nan 8.180 nan 0.000 0.499 42 Q N 4.260 123.229 119.800 -1.385 0.000 2.345 42 Q HA 0.616 4.954 4.340 -0.002 0.000 0.275 42 Q C -0.848 174.240 176.000 -1.520 0.000 1.063 42 Q CA -0.855 54.270 55.803 -1.131 0.000 0.819 42 Q CB 2.052 30.478 28.738 -0.520 0.000 1.356 42 Q HN 0.665 nan 8.270 nan 0.000 0.418 43 A N 1.617 123.766 122.820 -1.118 0.000 2.548 43 A HA 0.428 4.747 4.320 -0.002 0.000 0.247 43 A C 1.200 178.558 177.584 -0.376 0.000 1.067 43 A CA 1.235 52.910 52.037 -0.604 0.000 0.757 43 A CB -0.779 18.131 19.000 -0.150 0.000 0.996 43 A HN 1.478 nan 8.150 nan 0.000 0.504 44 G N 2.132 110.772 108.800 -0.266 0.000 2.253 44 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.251 44 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.251 44 G C 0.930 175.723 174.900 -0.179 0.000 0.998 44 G CA 0.891 45.893 45.100 -0.163 0.000 0.621 44 G HN 0.775 nan 8.290 nan 0.000 0.524 45 K N 0.214 120.439 120.400 -0.292 0.000 2.365 45 K HA 0.453 4.771 4.320 -0.002 0.000 0.195 45 K C 1.665 178.116 176.600 -0.249 0.000 1.079 45 K CA 0.650 56.796 56.287 -0.235 0.000 0.979 45 K CB 0.785 33.152 32.500 -0.221 0.000 0.929 45 K HN 1.379 nan 8.250 nan 0.000 0.523 46 G N 1.967 110.518 108.800 -0.416 0.000 2.553 46 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.242 46 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.242 46 G C -1.080 173.669 174.900 -0.250 0.000 1.277 46 G CA -0.366 44.581 45.100 -0.255 0.000 0.910 46 G HN 0.123 nan 8.290 nan 0.000 0.576 47 L N 1.246 122.494 121.223 0.042 0.000 2.282 47 L HA 0.682 5.021 4.340 -0.002 0.000 0.288 47 L C 1.229 178.132 176.870 0.055 0.000 1.033 47 L CA 0.515 55.424 54.840 0.114 0.000 0.807 47 L CB 1.342 43.518 42.059 0.196 0.000 1.209 47 L HN 1.430 nan 8.230 nan 0.000 0.423 48 S N 4.178 119.917 115.700 0.065 0.000 2.608 48 S HA 0.743 5.211 4.470 -0.002 0.000 0.261 48 S C 0.435 175.076 174.600 0.069 0.000 1.314 48 S CA -0.341 57.908 58.200 0.081 0.000 0.992 48 S CB 0.790 64.078 63.200 0.147 0.000 0.935 48 S HN 1.031 nan 8.310 nan 0.000 0.564 49 A N 1.520 124.372 122.820 0.054 0.000 2.429 49 A HA 0.510 4.829 4.320 -0.002 0.000 0.242 49 A C -2.370 175.239 177.584 0.042 0.000 1.088 49 A CA -1.301 50.760 52.037 0.039 0.000 0.784 49 A CB -1.216 17.800 19.000 0.027 0.000 1.038 49 A HN 0.729 nan 8.150 nan 0.000 0.501 50 P HA 0.198 nan 4.420 nan 0.000 0.265 50 P C -0.680 176.628 177.300 0.013 0.000 1.193 50 P CA -0.014 63.097 63.100 0.018 0.000 0.765 50 P CB 0.208 31.907 31.700 -0.002 0.000 0.823 51 L N 2.336 123.568 121.223 0.015 0.000 2.439 51 L HA 0.153 4.491 4.340 -0.002 0.000 0.269 51 L C 0.964 177.822 176.870 -0.020 0.000 1.179 51 L CA 0.801 55.644 54.840 0.006 0.000 0.828 51 L CB -0.023 42.044 42.059 0.014 0.000 1.106 51 L HN 0.416 nan 8.230 nan 0.000 0.467 52 S N 0.163 115.851 115.700 -0.020 0.000 2.652 52 S HA 0.664 5.133 4.470 -0.002 0.000 0.270 52 S C 0.908 175.482 174.600 -0.044 0.000 1.243 52 S CA -0.210 57.970 58.200 -0.033 0.000 0.999 52 S CB 1.302 64.488 63.200 -0.023 0.000 0.973 52 S HN 1.166 nan 8.310 nan 0.000 0.544 53 G N -0.731 108.032 108.800 -0.062 0.000 2.141 53 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.242 53 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.242 53 G C -0.080 174.723 174.900 -0.162 0.000 0.982 53 G CA -0.049 45.010 45.100 -0.068 0.000 0.662 53 G HN 0.953 nan 8.290 nan 0.000 0.527 54 V N 2.830 122.613 119.914 -0.220 0.000 2.546 54 V HA 0.480 4.599 4.120 -0.002 0.000 0.284 54 V C -0.756 175.053 176.094 -0.475 0.000 1.050 54 V CA -1.230 60.838 62.300 -0.386 0.000 0.981 54 V CB 1.272 32.937 31.823 -0.264 0.000 0.990 54 V HN 0.295 nan 8.190 nan 0.000 0.474 55 P HA 0.130 nan 4.420 nan 0.000 0.269 55 P C -0.619 176.373 177.300 -0.514 0.000 1.215 55 P CA -0.360 62.325 63.100 -0.691 0.000 0.780 55 P CB 0.568 31.580 31.700 -1.146 0.000 0.898 56 D N 0.208 120.416 120.400 -0.320 0.000 2.414 56 D HA 0.195 4.834 4.640 -0.002 0.000 0.242 56 D C 0.341 176.534 176.300 -0.178 0.000 1.129 56 D CA 0.216 54.103 54.000 -0.189 0.000 0.885 56 D CB 1.075 41.831 40.800 -0.074 0.000 1.198 56 D HN 0.205 nan 8.370 nan 0.000 0.437 57 V N -0.764 119.105 119.914 -0.074 0.000 3.074 57 V HA 0.537 4.655 4.120 -0.002 0.000 0.314 57 V C -1.343 174.840 176.094 0.149 0.000 1.117 57 V CA -1.213 61.124 62.300 0.062 0.000 1.014 57 V CB 2.287 34.103 31.823 -0.013 0.000 1.057 57 V HN 0.567 nan 8.190 nan 0.000 0.438 58 W N 3.392 124.694 121.300 0.003 0.000 2.289 58 W HA 0.754 5.412 4.660 -0.004 0.000 0.342 58 W C 0.319 176.809 176.519 -0.048 0.000 0.958 58 W CA -0.457 56.916 57.345 0.046 0.000 1.492 58 W CB 0.597 30.113 29.460 0.094 0.000 1.336 58 W HN 0.949 nan 8.180 nan 0.000 0.371 59 A N 5.579 128.162 122.820 -0.395 0.000 3.078 59 A HA 0.371 4.690 4.320 -0.002 0.000 0.279 59 A C -1.203 175.814 177.584 -0.946 0.000 1.594 59 A CA 0.005 51.733 52.037 -0.515 0.000 1.301 59 A CB -0.614 18.152 19.000 -0.390 0.000 1.162 59 A HN 0.731 nan 8.150 nan 0.000 0.585 60 H N -0.751 117.957 119.070 -0.604 0.000 2.851 60 H HA 0.586 5.139 4.556 -0.005 0.000 0.372 60 H C 1.035 176.203 175.328 -0.267 0.000 1.158 60 H CA 0.308 55.972 56.048 -0.640 0.000 1.159 60 H CB 1.722 30.690 29.762 -1.325 0.000 1.757 60 H HN 0.889 nan 8.280 nan 0.000 0.546 61 G N 1.225 110.019 108.800 -0.010 0.000 2.622 61 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.307 61 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.307 61 G C 0.797 175.774 174.900 0.128 0.000 1.226 61 G CA 0.767 45.928 45.100 0.101 0.000 0.997 61 G HN 0.679 nan 8.290 nan 0.000 0.551 62 Q N 1.323 121.288 119.800 0.275 0.000 2.403 62 Q HA 0.324 4.663 4.340 -0.002 0.000 0.203 62 Q C 1.547 177.716 176.000 0.282 0.000 0.932 62 Q CA 0.322 56.311 55.803 0.309 0.000 0.945 62 Q CB 0.307 29.287 28.738 0.402 0.000 1.045 62 Q HN 0.745 nan 8.270 nan 0.000 0.511 63 G N -0.478 108.457 108.800 0.226 0.000 2.557 63 G HA2 0.583 4.542 3.960 -0.002 0.000 0.292 63 G HA3 0.583 4.542 3.960 -0.002 0.000 0.292 63 G C 0.081 174.862 174.900 -0.198 0.000 1.237 63 G CA 0.241 45.246 45.100 -0.157 0.000 0.978 63 G HN 0.290 nan 8.290 nan 0.000 0.498 64 G N -1.539 107.102 108.800 -0.266 0.000 2.240 64 G HA2 0.340 4.299 3.960 -0.002 0.000 0.199 64 G HA3 0.340 4.299 3.960 -0.002 0.000 0.199 64 G C -1.387 173.410 174.900 -0.171 0.000 1.342 64 G CA -0.192 44.798 45.100 -0.184 0.000 1.145 64 G HN 1.296 nan 8.290 nan 0.000 0.477 65 L N 1.816 122.949 121.223 -0.150 0.000 2.281 65 L HA 0.759 5.097 4.340 -0.002 0.000 0.285 65 L C 0.648 177.373 176.870 -0.242 0.000 1.074 65 L CA -0.102 54.663 54.840 -0.126 0.000 0.817 65 L CB 0.481 42.486 42.059 -0.089 0.000 1.168 65 L HN 0.623 nan 8.230 nan 0.000 0.434 66 L N 1.841 122.867 121.223 -0.328 0.000 2.956 66 L HA 0.423 4.762 4.340 -0.002 0.000 0.188 66 L C 0.032 176.811 176.870 -0.151 0.000 1.348 66 L CA -0.655 53.698 54.840 -0.812 0.000 2.334 66 L CB -0.223 41.103 42.059 -1.222 0.000 2.247 66 L HN 0.466 nan 8.230 nan 0.000 1.007 67 D N 0.102 120.504 120.400 0.003 0.000 2.313 67 D HA 0.343 4.981 4.640 -0.002 0.000 0.247 67 D C -1.028 175.431 176.300 0.265 0.000 1.094 67 D CA 0.119 54.327 54.000 0.347 0.000 0.925 67 D CB 2.063 43.090 40.800 0.378 0.000 1.188 67 D HN -0.055 nan 8.370 nan 0.000 0.430 68 V N 3.220 123.288 119.914 0.257 0.000 2.577 68 V HA 0.570 4.688 4.120 -0.002 0.000 0.303 68 V C -1.306 174.919 176.094 0.217 0.000 1.042 68 V CA -0.342 62.096 62.300 0.230 0.000 0.872 68 V CB 1.643 33.563 31.823 0.162 0.000 0.998 68 V HN 0.316 nan 8.190 nan 0.000 0.423 69 V N 7.205 127.294 119.914 0.292 0.000 2.808 69 V HA 0.487 4.606 4.120 -0.002 0.000 0.308 69 V C -0.219 176.076 176.094 0.334 0.000 1.099 69 V CA -0.732 61.738 62.300 0.284 0.000 0.920 69 V CB 2.008 34.025 31.823 0.323 0.000 1.014 69 V HN 0.820 nan 8.190 nan 0.000 0.425 70 L N 3.388 124.714 121.223 0.172 0.000 2.397 70 L HA 0.584 4.923 4.340 -0.002 0.000 0.271 70 L C 0.990 177.922 176.870 0.103 0.000 1.148 70 L CA -0.158 54.748 54.840 0.110 0.000 0.825 70 L CB 0.862 42.800 42.059 -0.202 0.000 1.117 70 L HN 0.831 nan 8.230 nan 0.000 0.456 71 A N 4.383 127.293 122.820 0.150 0.000 2.466 71 A HA 0.238 4.556 4.320 -0.002 0.000 0.238 71 A C -1.489 175.895 177.584 -0.334 0.000 1.074 71 A CA -0.910 50.958 52.037 -0.281 0.000 0.774 71 A CB -0.156 18.849 19.000 0.008 0.000 1.015 71 A HN 0.648 nan 8.150 nan 0.000 0.498 72 P HA -0.132 nan 4.420 nan 0.000 0.218 72 P C 0.406 177.633 177.300 -0.122 0.000 1.148 72 P CA 1.651 64.571 63.100 -0.301 0.000 0.822 72 P CB 0.036 31.544 31.700 -0.320 0.000 0.784 73 D N -1.491 118.841 120.400 -0.114 0.000 2.434 73 D HA -0.044 4.594 4.640 -0.002 0.000 0.232 73 D C 1.322 177.622 176.300 -0.001 0.000 1.166 73 D CA -0.696 53.273 54.000 -0.051 0.000 0.830 73 D CB -1.325 39.429 40.800 -0.077 0.000 0.960 73 D HN 0.103 nan 8.370 nan 0.000 0.497 74 F N 2.127 122.029 119.950 -0.082 0.000 2.147 74 F HA -0.246 4.279 4.527 -0.002 0.000 0.301 74 F C 2.263 178.043 175.800 -0.033 0.000 1.084 74 F CA 1.880 59.855 58.000 -0.042 0.000 1.268 74 F CB -0.166 38.824 39.000 -0.017 0.000 1.009 74 F HN 0.128 nan 8.300 nan 0.000 0.486 75 A N -0.571 122.291 122.820 0.069 0.000 1.986 75 A HA -0.234 4.084 4.320 -0.002 0.000 0.220 75 A C 2.082 179.587 177.584 -0.132 0.000 1.171 75 A CA 2.026 54.057 52.037 -0.011 0.000 0.640 75 A CB -0.458 18.567 19.000 0.041 0.000 0.811 75 A HN 0.551 nan 8.150 nan 0.000 0.451 76 Q N -1.225 118.493 119.800 -0.136 0.000 2.462 76 Q HA 0.008 4.347 4.340 -0.002 0.000 0.224 76 Q C 2.455 178.345 176.000 -0.183 0.000 0.911 76 Q CA 1.564 57.285 55.803 -0.136 0.000 0.925 76 Q CB -0.371 28.315 28.738 -0.086 0.000 1.063 76 Q HN 0.766 nan 8.270 nan 0.000 0.572 77 S N 0.125 115.709 115.700 -0.195 0.000 2.446 77 S HA 0.034 4.503 4.470 -0.002 0.000 0.225 77 S C 0.814 175.256 174.600 -0.262 0.000 1.016 77 S CA 0.094 58.187 58.200 -0.178 0.000 0.943 77 S CB 0.058 63.186 63.200 -0.120 0.000 0.786 77 S HN 0.320 nan 8.310 nan 0.000 0.508 78 R N 0.571 120.745 120.500 -0.543 0.000 3.847 78 R HA -0.158 4.180 4.340 -0.002 0.000 0.304 78 R C 0.094 176.296 176.300 -0.164 0.000 1.203 78 R CA 0.851 56.433 56.100 -0.864 0.000 0.835 78 R CB -1.787 28.152 30.300 -0.602 0.000 1.253 78 R HN 0.614 nan 8.270 nan 0.000 0.516 79 R N 1.902 122.415 120.500 0.022 0.000 2.389 79 R HA 0.326 4.664 4.340 -0.002 0.000 0.295 79 R C 0.310 176.829 176.300 0.365 0.000 1.075 79 R CA -0.071 56.115 56.100 0.144 0.000 1.005 79 R CB 0.464 30.765 30.300 0.002 0.000 0.987 79 R HN 0.336 nan 8.270 nan 0.000 0.452 80 I N 0.938 121.705 120.570 0.328 0.000 2.569 80 I HA 0.547 4.715 4.170 -0.002 0.000 0.296 80 I C -1.410 174.945 176.117 0.397 0.000 1.028 80 I CA -1.106 60.434 61.300 0.400 0.000 1.082 80 I CB 1.521 39.718 38.000 0.328 0.000 1.264 80 I HN 0.503 nan 8.210 nan 0.000 0.429 81 W N 5.741 127.252 121.300 0.352 0.000 2.551 81 W HA 0.774 5.432 4.660 -0.003 0.000 0.330 81 W C -0.935 175.804 176.519 0.367 0.000 1.063 81 W CA -0.446 57.140 57.345 0.401 0.000 1.222 81 W CB 1.640 31.337 29.460 0.397 0.000 1.349 81 W HN 0.316 nan 8.180 nan 0.000 0.536 82 L N 2.908 124.514 121.223 0.639 0.000 2.388 82 L HA 0.653 4.991 4.340 -0.002 0.000 0.264 82 L C 0.086 177.264 176.870 0.512 0.000 0.998 82 L CA -0.986 54.143 54.840 0.481 0.000 0.817 82 L CB 2.030 44.285 42.059 0.326 0.000 1.338 82 L HN 0.449 nan 8.230 nan 0.000 0.414 83 S N 0.788 116.698 115.700 0.350 0.000 2.568 83 S HA 0.885 5.353 4.470 -0.002 0.000 0.302 83 S C -1.065 173.657 174.600 0.203 0.000 1.082 83 S CA -0.592 57.767 58.200 0.265 0.000 1.009 83 S CB 1.983 65.266 63.200 0.138 0.000 1.069 83 S HN 0.624 nan 8.310 nan 0.000 0.500 84 Y N -1.573 118.690 120.300 -0.062 0.000 2.677 84 Y HA 0.712 5.260 4.550 -0.003 0.000 0.334 84 Y C -0.799 174.982 175.900 -0.199 0.000 1.196 84 Y CA -1.129 56.870 58.100 -0.168 0.000 1.059 84 Y CB 0.473 38.864 38.460 -0.115 0.000 1.315 84 Y HN 0.818 nan 8.280 nan 0.000 0.455 85 S N 0.584 116.134 115.700 -0.249 0.000 2.554 85 S HA 0.566 5.035 4.470 -0.002 0.000 0.278 85 S C -0.744 173.846 174.600 -0.017 0.000 1.242 85 S CA -0.643 57.319 58.200 -0.396 0.000 1.051 85 S CB 1.874 64.507 63.200 -0.945 0.000 0.986 85 S HN 0.815 nan 8.310 nan 0.000 0.502 86 E N 1.585 121.735 120.200 -0.083 0.000 2.275 86 E HA 0.455 4.803 4.350 -0.002 0.000 0.270 86 E C -1.323 175.185 176.600 -0.153 0.000 0.882 86 E CA -0.888 55.522 56.400 0.016 0.000 0.758 86 E CB 2.202 31.895 29.700 -0.011 0.000 1.195 86 E HN 0.547 nan 8.360 nan 0.000 0.419 87 V N 3.348 123.146 119.914 -0.193 0.000 2.881 87 V HA 0.709 4.828 4.120 -0.002 0.000 0.303 87 V C 0.348 176.322 176.094 -0.199 0.000 1.070 87 V CA 0.863 62.916 62.300 -0.411 0.000 1.074 87 V CB 1.279 32.877 31.823 -0.376 0.000 1.012 87 V HN 0.804 nan 8.190 nan 0.000 0.482 88 G N 3.328 112.003 108.800 -0.209 0.000 3.166 88 G HA2 0.487 4.446 3.960 -0.002 0.000 0.267 88 G HA3 0.487 4.446 3.960 -0.002 0.000 0.267 88 G C -1.120 173.722 174.900 -0.097 0.000 1.256 88 G CA -0.225 44.802 45.100 -0.121 0.000 0.859 88 G HN 0.847 nan 8.290 nan 0.000 0.590 89 D N -0.791 119.567 120.400 -0.071 0.000 2.382 89 D HA 0.329 4.967 4.640 -0.002 0.000 0.240 89 D C -0.201 176.064 176.300 -0.058 0.000 1.146 89 D CA 0.187 54.156 54.000 -0.052 0.000 0.897 89 D CB 0.688 41.465 40.800 -0.038 0.000 1.197 89 D HN 0.358 nan 8.370 nan 0.000 0.432 90 D N 0.185 120.560 120.400 -0.041 0.000 3.090 90 D HA -0.137 4.501 4.640 -0.002 0.000 0.215 90 D C 1.202 177.478 176.300 -0.040 0.000 1.140 90 D CA 1.407 55.386 54.000 -0.035 0.000 0.937 90 D CB -1.485 39.292 40.800 -0.038 0.000 1.108 90 D HN 1.061 nan 8.370 nan 0.000 0.420 91 G N -0.102 108.668 108.800 -0.050 0.000 2.168 91 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.257 91 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.257 91 G C 0.254 175.087 174.900 -0.112 0.000 0.997 91 G CA 1.122 46.198 45.100 -0.039 0.000 0.708 91 G HN 0.488 nan 8.290 nan 0.000 0.520 92 K N -0.329 119.955 120.400 -0.194 0.000 2.185 92 K HA 0.844 5.162 4.320 -0.002 0.000 0.240 92 K C 0.209 176.541 176.600 -0.447 0.000 0.983 92 K CA -0.141 55.980 56.287 -0.276 0.000 0.873 92 K CB 2.025 34.434 32.500 -0.152 0.000 1.118 92 K HN 0.520 nan 8.250 nan 0.000 0.441 93 A N 0.245 122.772 122.820 -0.489 0.000 2.435 93 A HA 0.899 5.217 4.320 -0.002 0.000 0.296 93 A C -0.790 176.783 177.584 -0.019 0.000 1.147 93 A CA -0.585 51.196 52.037 -0.427 0.000 0.775 93 A CB 1.966 20.461 19.000 -0.842 0.000 1.340 93 A HN 0.724 nan 8.150 nan 0.000 0.427 94 G N -0.994 107.862 108.800 0.093 0.000 2.684 94 G HA2 0.559 4.517 3.960 -0.002 0.000 0.290 94 G HA3 0.559 4.517 3.960 -0.002 0.000 0.290 94 G C -0.816 174.169 174.900 0.142 0.000 1.425 94 G CA -0.343 44.861 45.100 0.174 0.000 0.822 94 G HN 0.749 nan 8.290 nan 0.000 0.482 95 T N 0.433 115.096 114.554 0.181 0.000 2.907 95 T HA 0.589 4.937 4.350 -0.002 0.000 0.298 95 T C 0.353 174.963 174.700 -0.151 0.000 1.017 95 T CA 0.646 62.761 62.100 0.026 0.000 1.118 95 T CB 1.317 70.290 68.868 0.175 0.000 0.948 95 T HN 1.135 nan 8.240 nan 0.000 0.531 96 A N 2.222 124.818 122.820 -0.373 0.000 2.454 96 A HA 0.806 5.125 4.320 -0.002 0.000 0.302 96 A C -1.140 176.300 177.584 -0.240 0.000 1.079 96 A CA -0.677 51.096 52.037 -0.440 0.000 0.731 96 A CB 1.598 20.093 19.000 -0.842 0.000 1.299 96 A HN 0.654 nan 8.150 nan 0.000 0.413 97 V N 0.660 120.645 119.914 0.117 0.000 2.686 97 V HA 0.842 4.961 4.120 -0.002 0.000 0.306 97 V C 0.432 176.750 176.094 0.372 0.000 1.065 97 V CA 0.293 62.814 62.300 0.369 0.000 0.894 97 V CB 1.752 33.864 31.823 0.481 0.000 1.004 97 V HN 1.608 nan 8.190 nan 0.000 0.424 98 G N 2.715 111.746 108.800 0.385 0.000 2.721 98 G HA2 0.805 4.763 3.960 -0.002 0.000 0.296 98 G HA3 0.805 4.763 3.960 -0.002 0.000 0.296 98 G C -1.920 172.682 174.900 -0.496 0.000 1.383 98 G CA -0.535 44.416 45.100 -0.247 0.000 0.788 98 G HN 1.050 nan 8.290 nan 0.000 0.500 99 Y N -2.135 117.443 120.300 -1.203 0.000 2.597 99 Y HA 0.873 5.421 4.550 -0.003 0.000 0.340 99 Y C 0.066 175.550 175.900 -0.693 0.000 1.097 99 Y CA -0.954 56.583 58.100 -0.938 0.000 1.037 99 Y CB 1.509 39.045 38.460 -1.540 0.000 1.305 99 Y HN 1.124 nan 8.280 nan 0.000 0.463 100 G N 1.146 109.981 108.800 0.057 0.000 2.827 100 G HA2 0.568 4.527 3.960 -0.002 0.000 0.296 100 G HA3 0.568 4.527 3.960 -0.002 0.000 0.296 100 G C -2.049 172.952 174.900 0.167 0.000 1.362 100 G CA -1.583 43.593 45.100 0.127 0.000 0.809 100 G HN 0.800 nan 8.290 nan 0.000 0.522 101 R N -0.117 120.453 120.500 0.117 0.000 2.338 101 R HA 0.507 4.846 4.340 -0.002 0.000 0.317 101 R C -1.042 175.307 176.300 0.081 0.000 0.968 101 R CA -0.704 55.442 56.100 0.077 0.000 0.849 101 R CB 1.282 31.595 30.300 0.021 0.000 1.128 101 R HN 0.368 nan 8.270 nan 0.000 0.448 102 L N 4.454 125.742 121.223 0.108 0.000 2.361 102 L HA 0.171 4.510 4.340 -0.002 0.000 0.278 102 L C -0.115 176.771 176.870 0.027 0.000 1.113 102 L CA 0.440 55.347 54.840 0.112 0.000 0.849 102 L CB 1.146 43.355 42.059 0.249 0.000 1.155 102 L HN 0.775 nan 8.230 nan 0.000 0.452 103 S N 1.864 117.570 115.700 0.010 0.000 2.573 103 S HA 0.036 4.505 4.470 -0.002 0.000 0.277 103 S C 0.770 175.343 174.600 -0.046 0.000 1.346 103 S CA -0.032 58.154 58.200 -0.023 0.000 1.034 103 S CB 0.467 63.655 63.200 -0.019 0.000 0.879 103 S HN 0.739 nan 8.310 nan 0.000 0.528 104 D N 0.945 121.306 120.400 -0.065 0.000 2.178 104 D HA -0.093 4.545 4.640 -0.002 0.000 0.201 104 D C 1.282 177.529 176.300 -0.088 0.000 0.980 104 D CA 1.687 55.635 54.000 -0.086 0.000 0.842 104 D CB -0.166 40.586 40.800 -0.079 0.000 0.948 104 D HN 0.866 nan 8.370 nan 0.000 0.472 105 D N 0.135 120.498 120.400 -0.063 0.000 2.340 105 D HA -0.053 4.586 4.640 -0.002 0.000 0.220 105 D C 0.949 177.202 176.300 -0.078 0.000 1.039 105 D CA 0.023 53.989 54.000 -0.057 0.000 0.866 105 D CB -0.321 40.460 40.800 -0.032 0.000 0.913 105 D HN 0.257 nan 8.370 nan 0.000 0.523 106 L N -0.097 121.072 121.223 -0.090 0.000 4.696 106 L HA -0.289 4.050 4.340 -0.002 0.000 0.425 106 L C 1.418 178.250 176.870 -0.063 0.000 1.115 106 L CA 0.749 55.517 54.840 -0.120 0.000 0.996 106 L CB -2.554 39.313 42.059 -0.319 0.000 2.077 106 L HN 0.291 nan 8.230 nan 0.000 0.792 107 S N -0.784 114.897 115.700 -0.031 0.000 2.503 107 S HA 0.130 4.599 4.470 -0.002 0.000 0.217 107 S C 0.546 175.146 174.600 -0.001 0.000 0.999 107 S CA 0.584 58.779 58.200 -0.008 0.000 0.914 107 S CB 0.291 63.487 63.200 -0.007 0.000 0.782 107 S HN 0.652 nan 8.310 nan 0.000 0.520 108 K N -0.293 120.106 120.400 -0.000 0.000 2.556 108 K HA 0.671 4.990 4.320 -0.002 0.000 0.274 108 K C -1.864 174.749 176.600 0.021 0.000 0.966 108 K CA -1.048 55.242 56.287 0.004 0.000 0.865 108 K CB 1.791 34.291 32.500 -0.001 0.000 1.444 108 K HN -0.087 nan 8.250 nan 0.000 0.433 109 V N 1.664 121.593 119.914 0.025 0.000 2.398 109 V HA 0.420 4.539 4.120 -0.002 0.000 0.286 109 V C -0.186 175.942 176.094 0.057 0.000 1.026 109 V CA -0.450 61.886 62.300 0.060 0.000 0.868 109 V CB 1.413 33.279 31.823 0.071 0.000 0.982 109 V HN 0.977 nan 8.190 nan 0.000 0.443 110 T N 0.086 114.678 114.554 0.063 0.000 2.895 110 T HA 0.483 4.831 4.350 -0.002 0.000 0.283 110 T C -0.107 174.623 174.700 0.050 0.000 1.014 110 T CA -0.528 61.597 62.100 0.043 0.000 1.037 110 T CB 1.381 70.260 68.868 0.018 0.000 1.006 110 T HN 0.656 nan 8.240 nan 0.000 0.468 111 D N -0.059 120.360 120.400 0.032 0.000 2.751 111 D HA -0.178 4.461 4.640 -0.002 0.000 0.233 111 D C -0.338 175.943 176.300 -0.031 0.000 1.149 111 D CA 0.597 54.595 54.000 -0.003 0.000 0.682 111 D CB -1.648 39.137 40.800 -0.025 0.000 1.068 111 D HN 0.670 nan 8.370 nan 0.000 0.429 112 F N 1.348 121.232 119.950 -0.109 0.000 2.629 112 F HA 0.032 4.558 4.527 -0.002 0.000 0.377 112 F C 1.252 176.929 175.800 -0.204 0.000 1.101 112 F CA 0.396 58.301 58.000 -0.159 0.000 1.301 112 F CB 0.460 39.388 39.000 -0.120 0.000 1.062 112 F HN 0.012 nan 8.300 nan 0.000 0.583 113 R N 2.832 122.729 120.500 -1.006 0.000 2.673 113 R HA 0.502 4.841 4.340 -0.002 0.000 0.281 113 R C -1.419 174.386 176.300 -0.825 0.000 0.991 113 R CA -0.983 54.701 56.100 -0.693 0.000 0.896 113 R CB 1.183 31.133 30.300 -0.584 0.000 1.201 113 R HN 0.468 nan 8.270 nan 0.000 0.457 114 T N 2.322 116.696 114.554 -0.300 0.000 2.743 114 T HA 0.173 4.521 4.350 -0.002 0.000 0.293 114 T C 1.107 175.745 174.700 -0.103 0.000 0.945 114 T CA -0.548 61.495 62.100 -0.096 0.000 1.030 114 T CB 1.363 70.326 68.868 0.158 0.000 0.912 114 T HN 0.596 nan 8.240 nan 0.000 0.483 115 V N 1.271 121.157 119.914 -0.047 0.000 3.621 115 V HA 0.569 4.687 4.120 -0.002 0.000 0.263 115 V C -0.025 176.204 176.094 0.226 0.000 1.272 115 V CA 0.025 62.362 62.300 0.061 0.000 1.080 115 V CB -0.357 31.526 31.823 0.100 0.000 0.816 115 V HN 0.643 nan 8.190 nan 0.000 0.451 116 F N 1.145 121.142 119.950 0.078 0.000 2.596 116 F HA 0.797 5.322 4.527 -0.003 0.000 0.311 116 F C -0.656 175.167 175.800 0.038 0.000 1.116 116 F CA -1.138 56.909 58.000 0.079 0.000 0.957 116 F CB 1.756 40.828 39.000 0.120 0.000 1.250 116 F HN -0.115 nan 8.300 nan 0.000 0.444 117 R N 4.514 124.396 120.500 -1.030 0.000 2.575 117 R HA 0.284 4.623 4.340 -0.002 0.000 0.293 117 R C -0.689 174.992 176.300 -1.031 0.000 0.983 117 R CA -0.978 54.634 56.100 -0.814 0.000 0.887 117 R CB 2.432 32.505 30.300 -0.379 0.000 1.184 117 R HN 0.834 nan 8.270 nan 0.000 0.445 121 K N 0.857 121.217 120.400 -0.067 0.000 2.263 121 K HA 0.460 4.779 4.320 -0.002 0.000 0.282 121 K C 0.474 177.022 176.600 -0.086 0.000 1.089 121 K CA -0.241 55.998 56.287 -0.080 0.000 0.907 121 K CB 0.792 33.225 32.500 -0.112 0.000 1.148 121 K HN 0.291 nan 8.250 nan 0.000 0.470 122 L N 0.963 122.138 121.223 -0.080 0.000 2.858 122 L HA 0.129 4.468 4.340 -0.002 0.000 0.251 122 L C 0.671 177.477 176.870 -0.105 0.000 1.149 122 L CA -0.097 54.697 54.840 -0.077 0.000 0.955 122 L CB 1.056 43.088 42.059 -0.044 0.000 1.289 122 L HN 0.403 nan 8.230 nan 0.000 0.542 123 S N 0.282 115.885 115.700 -0.162 0.000 2.548 123 S HA 0.141 4.610 4.470 -0.002 0.000 0.277 123 S C 1.205 175.746 174.600 -0.098 0.000 1.315 123 S CA -0.137 57.934 58.200 -0.214 0.000 1.050 123 S CB 0.864 63.736 63.200 -0.545 0.000 0.918 123 S HN 0.367 nan 8.310 nan 0.000 0.497 124 T N 1.114 115.672 114.554 0.006 0.000 3.105 124 T HA 0.481 4.830 4.350 -0.002 0.000 0.253 124 T C 1.096 176.030 174.700 0.389 0.000 1.047 124 T CA 0.300 62.505 62.100 0.175 0.000 0.944 124 T CB 0.281 69.208 68.868 0.098 0.000 1.016 124 T HN 1.064 nan 8.240 nan 0.000 0.544 125 G N 0.751 109.776 108.800 0.374 0.000 3.246 125 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.218 125 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.218 125 G C -0.386 174.686 174.900 0.287 0.000 0.978 125 G CA -0.668 44.724 45.100 0.486 0.000 0.825 125 G HN 0.419 nan 8.290 nan 0.000 0.546 126 N N 0.594 119.279 118.700 -0.025 0.000 2.384 126 N HA 0.540 5.278 4.740 -0.002 0.000 0.301 126 N C -0.179 175.184 175.510 -0.245 0.000 1.133 126 N CA -0.267 52.729 53.050 -0.089 0.000 0.853 126 N CB 0.715 39.055 38.487 -0.245 0.000 1.241 126 N HN 0.402 nan 8.380 nan 0.000 0.502 127 H N 0.288 119.295 119.070 -0.107 0.000 2.847 127 H HA -0.144 4.412 4.556 -0.001 0.000 0.336 127 H C -0.120 175.094 175.328 -0.191 0.000 1.221 127 H CA -0.047 55.949 56.048 -0.087 0.000 1.162 127 H CB -1.374 28.363 29.762 -0.042 0.000 1.566 127 H HN 0.455 nan 8.280 nan 0.000 0.430 128 F N 0.395 120.470 119.950 0.207 0.000 2.619 128 F HA 0.133 4.658 4.527 -0.004 0.000 0.293 128 F C 2.191 178.063 175.800 0.120 0.000 1.119 128 F CA 1.235 59.315 58.000 0.134 0.000 1.445 128 F CB 0.310 39.365 39.000 0.091 0.000 1.119 128 F HN 0.680 nan 8.300 nan 0.000 0.573 129 G N 0.529 109.500 108.800 0.285 0.000 2.583 129 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.292 129 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.292 129 G C 1.132 176.209 174.900 0.294 0.000 1.203 129 G CA 0.412 45.658 45.100 0.242 0.000 0.987 129 G HN 1.225 nan 8.290 nan 0.000 0.554 130 G N -1.757 107.190 108.800 0.245 0.000 2.421 130 G HA2 0.111 4.069 3.960 -0.002 0.000 0.188 130 G HA3 0.111 4.069 3.960 -0.002 0.000 0.188 130 G C 0.422 175.473 174.900 0.251 0.000 1.001 130 G CA 0.960 46.152 45.100 0.153 0.000 0.693 130 G HN 1.374 nan 8.290 nan 0.000 0.479 131 R N 0.980 121.698 120.500 0.364 0.000 2.537 131 R HA 0.591 4.930 4.340 -0.002 0.000 0.280 131 R C -0.028 176.370 176.300 0.164 0.000 1.058 131 R CA 0.152 56.438 56.100 0.310 0.000 1.057 131 R CB 0.106 30.541 30.300 0.225 0.000 0.973 131 R HN 0.241 nan 8.270 nan 0.000 0.438 132 L N 4.633 125.931 121.223 0.125 0.000 2.322 132 L HA 0.562 4.901 4.340 -0.002 0.000 0.281 132 L C -0.965 175.868 176.870 -0.061 0.000 1.014 132 L CA -1.163 53.662 54.840 -0.025 0.000 0.815 132 L CB 2.027 44.061 42.059 -0.042 0.000 1.247 132 L HN 0.367 nan 8.230 nan 0.000 0.421 133 V N 2.966 122.798 119.914 -0.138 0.000 2.623 133 V HA 0.398 4.517 4.120 -0.002 0.000 0.304 133 V C -0.554 175.439 176.094 -0.168 0.000 1.054 133 V CA -0.493 61.768 62.300 -0.065 0.000 0.882 133 V CB 1.952 33.798 31.823 0.038 0.000 1.002 133 V HN 0.375 nan 8.190 nan 0.000 0.424 134 F N 3.606 123.547 119.950 -0.016 0.000 2.427 134 F HA 0.282 4.808 4.527 -0.002 0.000 0.352 134 F C 1.439 177.270 175.800 0.051 0.000 1.100 134 F CA -0.435 57.545 58.000 -0.034 0.000 1.191 134 F CB 1.088 40.027 39.000 -0.101 0.000 1.128 134 F HN 0.739 nan 8.300 nan 0.000 0.533 135 D N 0.651 121.217 120.400 0.277 0.000 2.355 135 D HA 0.068 4.706 4.640 -0.002 0.000 0.218 135 D C 1.691 178.083 176.300 0.153 0.000 1.004 135 D CA 0.788 54.925 54.000 0.228 0.000 0.880 135 D CB -0.052 40.952 40.800 0.340 0.000 0.911 135 D HN 0.768 nan 8.370 nan 0.000 0.528 136 G N 1.259 110.148 108.800 0.148 0.000 2.159 136 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.256 136 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.256 136 G C 0.475 175.409 174.900 0.056 0.000 0.977 136 G CA 0.491 45.633 45.100 0.070 0.000 0.652 136 G HN 0.604 nan 8.290 nan 0.000 0.531 137 K N -1.572 118.886 120.400 0.097 0.000 2.860 137 K HA 0.572 4.891 4.320 -0.002 0.000 0.204 137 K C 1.121 177.758 176.600 0.061 0.000 1.127 137 K CA 0.019 56.362 56.287 0.093 0.000 1.050 137 K CB 0.868 33.448 32.500 0.134 0.000 0.745 137 K HN 1.382 nan 8.250 nan 0.000 0.459 138 G N 0.358 109.098 108.800 -0.101 0.000 2.192 138 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.193 138 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.193 138 G C -0.647 173.743 174.900 -0.849 0.000 0.999 138 G CA -0.441 44.364 45.100 -0.492 0.000 0.659 138 G HN 0.264 nan 8.290 nan 0.000 0.503 139 Y N -1.149 119.109 120.300 -0.071 0.000 2.576 139 Y HA 0.801 5.350 4.550 -0.003 0.000 0.346 139 Y C -0.225 175.497 175.900 -0.297 0.000 1.018 139 Y CA -1.339 56.611 58.100 -0.251 0.000 1.050 139 Y CB 2.014 40.197 38.460 -0.462 0.000 1.280 139 Y HN 0.266 nan 8.280 nan 0.000 0.474 140 L N 2.001 122.972 121.223 -0.421 0.000 2.381 140 L HA 0.648 4.986 4.340 -0.002 0.000 0.274 140 L C -2.001 174.438 176.870 -0.718 0.000 0.988 140 L CA -0.723 53.695 54.840 -0.703 0.000 0.824 140 L CB 0.595 42.071 42.059 -0.973 0.000 1.263 140 L HN 0.441 nan 8.230 nan 0.000 0.410 141 F N 5.591 125.292 119.950 -0.417 0.000 2.421 141 F HA 0.621 5.146 4.527 -0.003 0.000 0.337 141 F C 0.092 175.734 175.800 -0.265 0.000 1.105 141 F CA -0.284 57.534 58.000 -0.303 0.000 1.049 141 F CB 1.432 40.296 39.000 -0.227 0.000 1.139 141 F HN 0.256 nan 8.300 nan 0.000 0.479 142 I N 2.902 123.447 120.570 -0.041 0.000 2.447 142 I HA 0.468 4.636 4.170 -0.002 0.000 0.287 142 I C -0.571 175.586 176.117 0.066 0.000 1.023 142 I CA -0.917 60.355 61.300 -0.045 0.000 1.083 142 I CB 1.783 39.663 38.000 -0.200 0.000 1.245 142 I HN 0.642 nan 8.210 nan 0.000 0.434 143 A N 8.159 131.046 122.820 0.111 0.000 2.309 143 A HA 0.775 5.094 4.320 -0.002 0.000 0.290 143 A C -0.624 177.059 177.584 0.165 0.000 1.206 143 A CA -0.215 51.904 52.037 0.137 0.000 0.850 143 A CB 0.236 19.315 19.000 0.132 0.000 1.118 143 A HN 0.705 nan 8.150 nan 0.000 0.523 144 L N 3.409 124.735 121.223 0.172 0.000 2.349 144 L HA 0.530 4.868 4.340 -0.002 0.000 0.278 144 L C 0.943 177.909 176.870 0.159 0.000 0.996 144 L CA -0.745 54.211 54.840 0.193 0.000 0.825 144 L CB 1.901 44.099 42.059 0.231 0.000 1.243 144 L HN 0.838 nan 8.230 nan 0.000 0.412 145 G N 1.137 110.023 108.800 0.144 0.000 2.634 145 G HA2 0.254 4.213 3.960 -0.002 0.000 0.255 145 G HA3 0.254 4.213 3.960 -0.002 0.000 0.255 145 G C 0.451 175.432 174.900 0.135 0.000 1.205 145 G CA -0.286 44.876 45.100 0.103 0.000 0.884 145 G HN 0.820 nan 8.290 nan 0.000 0.549 146 E N -1.424 118.881 120.200 0.174 0.000 2.403 146 E HA 0.061 4.410 4.350 -0.002 0.000 0.188 146 E C 0.667 177.356 176.600 0.149 0.000 1.056 146 E CA -0.216 56.304 56.400 0.200 0.000 0.892 146 E CB -0.733 29.147 29.700 0.299 0.000 1.049 146 E HN 0.698 nan 8.360 nan 0.000 0.465 147 N N 0.789 119.536 118.700 0.078 0.000 2.753 147 N HA -0.316 4.423 4.740 -0.002 0.000 0.251 147 N C -0.298 175.157 175.510 -0.091 0.000 1.097 147 N CA 0.457 53.450 53.050 -0.094 0.000 0.786 147 N CB -0.839 37.581 38.487 -0.111 0.000 1.137 147 N HN 0.319 nan 8.380 nan 0.000 0.566 148 N N -0.391 118.309 118.700 -0.000 0.000 2.829 148 N HA -0.160 4.578 4.740 -0.002 0.000 0.250 148 N C -1.375 174.174 175.510 0.065 0.000 1.090 148 N CA 1.136 54.148 53.050 -0.063 0.000 0.781 148 N CB -0.578 37.724 38.487 -0.307 0.000 1.124 148 N HN 0.405 nan 8.380 nan 0.000 0.559 149 Q N 0.437 120.304 119.800 0.112 0.000 2.560 149 Q HA 0.282 4.621 4.340 -0.002 0.000 0.238 149 Q C 1.118 177.208 176.000 0.150 0.000 1.079 149 Q CA -0.387 55.474 55.803 0.096 0.000 0.866 149 Q CB 0.566 29.334 28.738 0.051 0.000 1.153 149 Q HN 0.365 nan 8.270 nan 0.000 0.530 150 R N 1.086 121.690 120.500 0.172 0.000 2.094 150 R HA -0.188 4.151 4.340 -0.002 0.000 0.239 150 R C -0.780 175.520 176.300 -0.000 0.000 1.137 150 R CA 1.668 57.873 56.100 0.174 0.000 0.943 150 R CB -1.041 29.272 30.300 0.022 0.000 0.850 150 R HN 0.339 nan 8.270 nan 0.000 0.433 151 P HA -0.111 nan 4.420 nan 0.000 0.222 151 P C 1.101 178.401 177.300 -0.000 0.000 1.147 151 P CA 1.528 64.590 63.100 -0.063 0.000 0.790 151 P CB -0.185 31.484 31.700 -0.052 0.000 0.780 152 T N -3.147 111.435 114.554 0.046 0.000 2.962 152 T HA -0.034 4.315 4.350 -0.002 0.000 0.270 152 T C 1.847 176.609 174.700 0.103 0.000 1.088 152 T CA 0.981 63.117 62.100 0.060 0.000 1.127 152 T CB -1.009 67.896 68.868 0.062 0.000 0.883 152 T HN 0.013 nan 8.240 nan 0.000 0.493 153 A N 1.331 124.250 122.820 0.164 0.000 2.019 153 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 153 A C 2.451 180.182 177.584 0.245 0.000 1.164 153 A CA 1.055 53.239 52.037 0.246 0.000 0.644 153 A CB -0.464 18.778 19.000 0.402 0.000 0.805 153 A HN 0.469 nan 8.150 nan 0.000 0.449 154 Q N 0.350 120.247 119.800 0.162 0.000 2.424 154 Q HA 0.012 4.351 4.340 -0.002 0.000 0.204 154 Q C -0.620 175.404 176.000 0.041 0.000 0.933 154 Q CA 0.355 56.272 55.803 0.190 0.000 0.929 154 Q CB 0.030 28.825 28.738 0.094 0.000 1.037 154 Q HN 0.554 nan 8.270 nan 0.000 0.511 155 D N 0.942 121.339 120.400 -0.006 0.000 2.316 155 D HA 0.104 4.743 4.640 -0.002 0.000 0.245 155 D C 1.093 177.296 176.300 -0.161 0.000 1.171 155 D CA -0.039 53.911 54.000 -0.082 0.000 0.856 155 D CB 1.198 41.974 40.800 -0.041 0.000 1.090 155 D HN 0.025 nan 8.370 nan 0.000 0.476 156 L N 1.724 122.771 121.223 -0.294 0.000 2.465 156 L HA -0.092 4.247 4.340 -0.002 0.000 0.224 156 L C 1.685 178.421 176.870 -0.223 0.000 1.145 156 L CA 0.635 55.233 54.840 -0.405 0.000 0.834 156 L CB -0.085 41.568 42.059 -0.676 0.000 0.944 156 L HN 0.347 nan 8.230 nan 0.000 0.451 157 D N -0.251 120.066 120.400 -0.138 0.000 2.349 157 D HA -0.042 4.596 4.640 -0.002 0.000 0.224 157 D C 0.426 176.704 176.300 -0.037 0.000 1.029 157 D CA 0.267 54.223 54.000 -0.074 0.000 0.879 157 D CB 0.226 40.991 40.800 -0.059 0.000 0.906 157 D HN 0.226 nan 8.370 nan 0.000 0.528 158 K N 0.165 120.546 120.400 -0.031 0.000 2.375 158 K HA 0.428 4.747 4.320 -0.002 0.000 0.249 158 K C 0.154 176.781 176.600 0.045 0.000 0.942 158 K CA -0.743 55.548 56.287 0.006 0.000 0.806 158 K CB 2.675 35.180 32.500 0.009 0.000 1.227 158 K HN -0.127 nan 8.250 nan 0.000 0.430 159 L N 2.119 123.385 121.223 0.072 0.000 2.685 159 L HA 0.111 4.449 4.340 -0.002 0.000 0.233 159 L C -0.121 176.839 176.870 0.149 0.000 1.173 159 L CA 0.023 54.946 54.840 0.138 0.000 0.961 159 L CB -0.021 42.145 42.059 0.178 0.000 1.217 159 L HN 0.442 nan 8.230 nan 0.000 0.478 160 Q N 0.306 120.177 119.800 0.119 0.000 2.286 160 Q HA 0.430 4.769 4.340 -0.002 0.000 0.257 160 Q C 0.993 177.100 176.000 0.179 0.000 0.941 160 Q CA 0.607 56.490 55.803 0.135 0.000 0.912 160 Q CB 1.205 30.010 28.738 0.112 0.000 1.192 160 Q HN 0.302 nan 8.270 nan 0.000 0.410 161 G N 2.048 110.965 108.800 0.195 0.000 2.295 161 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.287 161 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.287 161 G C -0.491 174.558 174.900 0.250 0.000 1.055 161 G CA -0.053 45.183 45.100 0.228 0.000 0.922 161 G HN 0.257 nan 8.290 nan 0.000 0.503 162 K N -0.809 119.731 120.400 0.233 0.000 2.375 162 K HA 0.655 4.974 4.320 -0.002 0.000 0.249 162 K C -0.403 176.345 176.600 0.245 0.000 0.942 162 K CA -1.375 55.071 56.287 0.266 0.000 0.806 162 K CB 2.279 34.931 32.500 0.253 0.000 1.227 162 K HN 0.294 nan 8.250 nan 0.000 0.430 163 L N 2.407 123.800 121.223 0.283 0.000 2.264 163 L HA 0.345 4.683 4.340 -0.002 0.000 0.289 163 L C -0.869 176.192 176.870 0.319 0.000 1.044 163 L CA -0.461 54.548 54.840 0.281 0.000 0.807 163 L CB 1.240 43.485 42.059 0.310 0.000 1.192 163 L HN 0.302 nan 8.230 nan 0.000 0.425 164 V N 6.156 126.178 119.914 0.181 0.000 2.539 164 V HA 0.549 4.667 4.120 -0.002 0.000 0.292 164 V C 0.027 176.072 176.094 -0.081 0.000 1.045 164 V CA -0.686 61.647 62.300 0.054 0.000 0.945 164 V CB 1.677 33.380 31.823 -0.200 0.000 0.993 164 V HN 0.800 nan 8.190 nan 0.000 0.464 165 R N 4.377 124.780 120.500 -0.161 0.000 2.439 165 R HA 0.672 5.010 4.340 -0.002 0.000 0.310 165 R C -1.532 174.550 176.300 -0.363 0.000 0.955 165 R CA -0.505 55.242 56.100 -0.588 0.000 0.853 165 R CB 1.099 30.798 30.300 -1.002 0.000 1.171 165 R HN 0.676 nan 8.270 nan 0.000 0.449 166 L N 1.900 122.889 121.223 -0.391 0.000 2.304 166 L HA 0.523 4.861 4.340 -0.002 0.000 0.268 166 L C 0.831 177.630 176.870 -0.119 0.000 1.010 166 L CA -1.105 53.621 54.840 -0.191 0.000 0.813 166 L CB 1.983 43.934 42.059 -0.179 0.000 1.315 166 L HN 0.729 nan 8.230 nan 0.000 0.445 167 T N -3.351 111.181 114.554 -0.037 0.000 2.748 167 T HA -0.004 4.345 4.350 -0.002 0.000 0.304 167 T C 0.677 175.294 174.700 -0.138 0.000 1.041 167 T CA -0.206 61.804 62.100 -0.151 0.000 1.033 167 T CB 0.495 69.287 68.868 -0.128 0.000 0.995 167 T HN 0.740 nan 8.240 nan 0.000 0.536 168 D N -0.350 119.955 120.400 -0.158 0.000 2.392 168 D HA -0.084 4.554 4.640 -0.002 0.000 0.228 168 D C 1.367 177.762 176.300 0.158 0.000 1.003 168 D CA 0.602 54.622 54.000 0.033 0.000 0.917 168 D CB -0.163 40.656 40.800 0.031 0.000 0.890 168 D HN 0.526 nan 8.370 nan 0.000 0.532 169 Q N -0.572 119.308 119.800 0.133 0.000 2.247 169 Q HA 0.246 4.584 4.340 -0.002 0.000 0.211 169 Q C 1.303 177.543 176.000 0.399 0.000 0.861 169 Q CA 0.604 56.551 55.803 0.239 0.000 0.949 169 Q CB 1.001 29.804 28.738 0.109 0.000 1.115 169 Q HN 0.496 nan 8.270 nan 0.000 0.507 170 G N 1.322 110.329 108.800 0.345 0.000 2.141 170 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.242 170 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.242 170 G C -0.009 175.017 174.900 0.209 0.000 0.982 170 G CA -0.060 45.257 45.100 0.361 0.000 0.662 170 G HN 0.181 nan 8.290 nan 0.000 0.527 171 E N -0.350 119.932 120.200 0.137 0.000 2.280 171 E HA 0.527 4.875 4.350 -0.002 0.000 0.264 171 E C 0.773 177.424 176.600 0.086 0.000 1.064 171 E CA -0.763 55.702 56.400 0.107 0.000 0.900 171 E CB 1.165 30.915 29.700 0.083 0.000 1.123 171 E HN 0.354 nan 8.360 nan 0.000 0.418 172 I N 3.056 123.682 120.570 0.094 0.000 2.396 172 I HA 0.107 4.275 4.170 -0.002 0.000 0.289 172 I C -2.045 174.132 176.117 0.100 0.000 1.056 172 I CA -1.802 59.556 61.300 0.095 0.000 1.365 172 I CB 0.387 38.452 38.000 0.108 0.000 1.407 172 I HN 0.018 nan 8.210 nan 0.000 0.509 173 P HA 0.015 nan 4.420 nan 0.000 0.268 173 P C -0.041 177.336 177.300 0.127 0.000 1.205 173 P CA -0.194 62.999 63.100 0.156 0.000 0.771 173 P CB 0.474 32.290 31.700 0.195 0.000 0.858 174 D N 1.053 121.523 120.400 0.116 0.000 2.350 174 D HA -0.171 4.467 4.640 -0.002 0.000 0.216 174 D C 0.556 176.907 176.300 0.085 0.000 0.968 174 D CA 1.049 55.104 54.000 0.090 0.000 0.894 174 D CB -0.582 40.264 40.800 0.077 0.000 0.909 174 D HN 0.381 nan 8.370 nan 0.000 0.520 175 D N -1.089 119.372 120.400 0.102 0.000 2.440 175 D HA 0.013 4.651 4.640 -0.002 0.000 0.216 175 D C -0.182 176.184 176.300 0.110 0.000 1.150 175 D CA -0.660 53.392 54.000 0.086 0.000 0.832 175 D CB -0.706 40.146 40.800 0.087 0.000 0.992 175 D HN -0.160 nan 8.370 nan 0.000 0.502 176 N N 2.625 121.411 118.700 0.144 0.000 2.441 176 N HA 0.048 4.786 4.740 -0.002 0.000 0.251 176 N C -1.287 174.216 175.510 -0.013 0.000 1.242 176 N CA -1.169 51.991 53.050 0.183 0.000 0.898 176 N CB 0.963 39.582 38.487 0.219 0.000 1.100 176 N HN -0.001 nan 8.380 nan 0.000 0.443 177 P HA -0.073 nan 4.420 nan 0.000 0.218 177 P C 0.128 177.071 177.300 -0.596 0.000 1.149 177 P CA 1.387 64.145 63.100 -0.571 0.000 0.817 177 P CB 0.111 31.195 31.700 -1.027 0.000 0.785 178 F N -1.813 118.144 119.950 0.011 0.000 2.668 178 F HA 0.286 4.812 4.527 -0.002 0.000 0.301 178 F C 1.926 177.738 175.800 0.020 0.000 1.106 178 F CA -0.639 57.363 58.000 0.003 0.000 1.289 178 F CB -0.901 38.091 39.000 -0.013 0.000 1.006 178 F HN -0.231 nan 8.300 nan 0.000 0.535 179 I N 0.592 121.240 120.570 0.129 0.000 2.454 179 I HA -0.230 3.939 4.170 -0.002 0.000 0.254 179 I C 1.678 177.847 176.117 0.086 0.000 1.156 179 I CA 1.887 63.251 61.300 0.106 0.000 1.433 179 I CB -0.116 37.932 38.000 0.080 0.000 1.082 179 I HN 0.008 nan 8.210 nan 0.000 0.432 180 K N -0.127 120.318 120.400 0.076 0.000 2.373 180 K HA 0.110 4.429 4.320 -0.002 0.000 0.202 180 K C 0.074 176.716 176.600 0.070 0.000 1.025 180 K CA -0.095 56.228 56.287 0.060 0.000 1.115 180 K CB 0.420 32.943 32.500 0.039 0.000 0.858 180 K HN 0.073 nan 8.250 nan 0.000 0.525 181 E N 1.898 122.164 120.200 0.110 0.000 2.105 181 E HA 0.053 4.402 4.350 -0.002 0.000 0.285 181 E C -0.709 175.927 176.600 0.060 0.000 1.055 181 E CA -0.163 56.302 56.400 0.109 0.000 0.843 181 E CB 0.896 30.723 29.700 0.211 0.000 1.067 181 E HN -0.051 nan 8.360 nan 0.000 0.398 182 S N 3.576 119.296 115.700 0.034 0.000 2.544 182 S HA 0.308 4.777 4.470 -0.002 0.000 0.290 182 S C 1.280 175.878 174.600 -0.004 0.000 1.276 182 S CA 1.101 59.310 58.200 0.016 0.000 1.075 182 S CB -0.178 63.028 63.200 0.010 0.000 0.849 182 S HN 0.961 nan 8.310 nan 0.000 0.494 183 G N 1.841 110.637 108.800 -0.005 0.000 2.284 183 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.247 183 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.247 183 G C 0.447 175.324 174.900 -0.038 0.000 1.012 183 G CA 0.144 45.230 45.100 -0.023 0.000 0.618 183 G HN 1.601 nan 8.290 nan 0.000 0.521 184 V N 1.565 121.454 119.914 -0.042 0.000 2.732 184 V HA 0.727 4.845 4.120 -0.002 0.000 0.297 184 V C 0.857 176.948 176.094 -0.005 0.000 1.060 184 V CA -0.555 61.696 62.300 -0.082 0.000 1.038 184 V CB 0.438 32.181 31.823 -0.132 0.000 1.003 184 V HN 0.275 nan 8.190 nan 0.000 0.481 185 R N 4.151 124.647 120.500 -0.006 0.000 2.267 185 R HA 0.449 4.787 4.340 -0.002 0.000 0.319 185 R C 1.112 177.496 176.300 0.141 0.000 1.067 185 R CA 0.479 56.622 56.100 0.071 0.000 0.936 185 R CB 0.820 31.172 30.300 0.087 0.000 1.006 185 R HN 0.973 nan 8.270 nan 0.000 0.452 186 A N 3.500 126.412 122.820 0.153 0.000 2.125 186 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 186 A C 1.435 179.142 177.584 0.205 0.000 1.156 186 A CA 1.162 53.309 52.037 0.183 0.000 0.671 186 A CB -0.049 19.036 19.000 0.141 0.000 0.794 186 A HN 0.678 nan 8.150 nan 0.000 0.459 187 E N -0.224 120.097 120.200 0.202 0.000 2.347 187 E HA 0.054 4.403 4.350 -0.002 0.000 0.196 187 E C 0.149 176.879 176.600 0.216 0.000 1.008 187 E CA 0.173 56.682 56.400 0.181 0.000 0.852 187 E CB -0.229 29.601 29.700 0.217 0.000 0.783 187 E HN 0.686 nan 8.360 nan 0.000 0.505 188 I N 0.945 121.690 120.570 0.293 0.000 2.556 188 I HA -0.092 4.077 4.170 -0.002 0.000 0.284 188 I C 0.879 177.307 176.117 0.518 0.000 1.114 188 I CA 0.140 61.667 61.300 0.378 0.000 1.418 188 I CB 0.630 38.823 38.000 0.321 0.000 1.394 188 I HN 0.237 nan 8.210 nan 0.000 0.552 189 W N 4.907 126.366 121.300 0.265 0.000 2.780 189 W HA 0.156 4.814 4.660 -0.003 0.000 0.272 189 W C 0.093 176.828 176.519 0.360 0.000 1.116 189 W CA 0.266 57.764 57.345 0.255 0.000 1.600 189 W CB 0.712 30.325 29.460 0.255 0.000 1.086 189 W HN 0.415 nan 8.180 nan 0.000 0.584 190 S N -0.687 115.334 115.700 0.536 0.000 2.627 190 S HA 0.499 4.968 4.470 -0.002 0.000 0.283 190 S C -1.220 173.711 174.600 0.552 0.000 1.127 190 S CA -0.573 57.924 58.200 0.494 0.000 0.863 190 S CB 1.989 65.446 63.200 0.428 0.000 1.121 190 S HN 0.204 nan 8.310 nan 0.000 0.479 191 Y N -2.414 118.082 120.300 0.326 0.000 2.705 191 Y HA 0.779 5.327 4.550 -0.003 0.000 0.332 191 Y C 0.509 176.575 175.900 0.278 0.000 1.157 191 Y CA -0.711 57.536 58.100 0.245 0.000 1.091 191 Y CB 0.515 39.056 38.460 0.135 0.000 1.301 191 Y HN 1.020 nan 8.280 nan 0.000 0.488 192 G N 0.945 109.926 108.800 0.300 0.000 2.212 192 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.255 192 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.255 192 G C -0.820 174.279 174.900 0.331 0.000 1.062 192 G CA 0.212 45.454 45.100 0.238 0.000 0.815 192 G HN 0.678 nan 8.290 nan 0.000 0.497 193 I N -1.207 119.550 120.570 0.313 0.000 2.562 193 I HA 0.521 4.690 4.170 -0.002 0.000 0.301 193 I C 1.259 177.445 176.117 0.115 0.000 1.003 193 I CA -1.161 60.258 61.300 0.198 0.000 1.127 193 I CB 1.741 39.825 38.000 0.140 0.000 1.304 193 I HN 0.162 nan 8.210 nan 0.000 0.446 194 R N 2.783 123.151 120.500 -0.220 0.000 1.981 194 R HA 0.178 4.517 4.340 -0.002 0.000 0.207 194 R C 0.212 176.297 176.300 -0.359 0.000 1.375 194 R CA 0.560 56.287 56.100 -0.622 0.000 1.068 194 R CB 0.175 29.648 30.300 -1.378 0.000 0.890 194 R HN 0.629 nan 8.270 nan 0.000 0.481 195 N N 1.189 119.639 118.700 -0.417 0.000 2.648 195 N HA 0.307 5.046 4.740 -0.002 0.000 0.261 195 N C -2.855 172.516 175.510 -0.231 0.000 1.138 195 N CA -2.148 50.692 53.050 -0.349 0.000 0.804 195 N CB 1.930 40.036 38.487 -0.635 0.000 1.237 195 N HN 0.061 nan 8.380 nan 0.000 0.532 196 P HA 0.182 nan 4.420 nan 0.000 0.275 196 P C -0.398 176.870 177.300 -0.053 0.000 1.227 196 P CA -0.030 63.039 63.100 -0.053 0.000 0.781 196 P CB 1.948 33.662 31.700 0.023 0.000 0.906 197 Q N 1.588 121.338 119.800 -0.083 0.000 2.341 197 Q HA 0.246 4.584 4.340 -0.002 0.000 0.173 197 Q C 1.276 177.248 176.000 -0.046 0.000 0.659 197 Q CA 0.318 56.067 55.803 -0.089 0.000 0.776 197 Q CB -0.611 27.977 28.738 -0.250 0.000 1.108 197 Q HN 0.583 nan 8.270 nan 0.000 0.538 203 P HA 0.082 nan 4.420 nan 0.000 0.236 203 P C 0.802 177.670 177.300 -0.720 0.000 1.177 203 P CA 0.687 63.279 63.100 -0.847 0.000 0.773 203 P CB 0.155 31.240 31.700 -1.025 0.000 0.878 204 W N 0.655 121.780 121.300 -0.292 0.000 2.762 204 W HA 0.139 4.797 4.660 -0.003 0.000 0.265 204 W C 1.815 178.260 176.519 -0.123 0.000 1.263 204 W CA 0.923 58.163 57.345 -0.173 0.000 1.411 204 W CB -0.904 28.459 29.460 -0.161 0.000 1.065 204 W HN 0.128 nan 8.180 nan 0.000 0.609 205 S N -0.583 115.135 115.700 0.030 0.000 2.540 205 S HA 0.047 4.515 4.470 -0.002 0.000 0.222 205 S C 0.709 175.313 174.600 0.007 0.000 1.008 205 S CA 0.234 58.468 58.200 0.057 0.000 0.939 205 S CB -0.398 62.885 63.200 0.138 0.000 0.865 205 S HN 0.117 nan 8.310 nan 0.000 0.499 206 N N 1.484 120.133 118.700 -0.084 0.000 2.727 206 N HA -0.173 4.565 4.740 -0.002 0.000 0.249 206 N C -0.463 175.034 175.510 -0.021 0.000 1.048 206 N CA 0.856 53.863 53.050 -0.072 0.000 0.714 206 N CB -1.552 36.919 38.487 -0.027 0.000 0.959 206 N HN 0.920 nan 8.380 nan 0.000 0.544 207 A N -0.105 122.703 122.820 -0.020 0.000 2.475 207 A HA 0.683 5.001 4.320 -0.002 0.000 0.301 207 A C -0.545 177.093 177.584 0.090 0.000 1.059 207 A CA -0.758 51.316 52.037 0.062 0.000 0.710 207 A CB 1.183 20.285 19.000 0.169 0.000 1.288 207 A HN 0.372 nan 8.150 nan 0.000 0.408 208 L N 1.501 122.731 121.223 0.012 0.000 2.410 208 L HA 0.512 4.850 4.340 -0.002 0.000 0.273 208 L C -1.209 175.851 176.870 0.316 0.000 1.152 208 L CA 0.451 55.289 54.840 -0.003 0.000 0.855 208 L CB -0.034 41.779 42.059 -0.411 0.000 1.129 208 L HN 0.625 nan 8.230 nan 0.000 0.463 209 W N 6.260 127.575 121.300 0.024 0.000 2.689 209 W HA 0.622 5.280 4.660 -0.003 0.000 0.340 209 W C -0.817 175.724 176.519 0.036 0.000 1.060 209 W CA -0.864 56.531 57.345 0.084 0.000 1.218 209 W CB 1.468 31.096 29.460 0.279 0.000 1.410 209 W HN 0.413 nan 8.180 nan 0.000 0.528 210 L N 1.106 122.439 121.223 0.183 0.000 2.359 210 L HA 0.792 5.130 4.340 -0.002 0.000 0.256 210 L C -0.701 176.230 176.870 0.101 0.000 1.026 210 L CA -1.080 53.823 54.840 0.105 0.000 0.828 210 L CB 1.546 43.619 42.059 0.024 0.000 1.406 210 L HN 0.442 nan 8.230 nan 0.000 0.413 211 N N -1.079 117.672 118.700 0.085 0.000 2.380 211 N HA 0.808 5.546 4.740 -0.002 0.000 0.290 211 N C -1.597 173.943 175.510 0.050 0.000 1.236 211 N CA -0.561 52.552 53.050 0.105 0.000 0.780 211 N CB 1.879 40.448 38.487 0.137 0.000 1.438 211 N HN 0.910 nan 8.380 nan 0.000 0.491 212 E N -1.520 118.727 120.200 0.078 0.000 2.392 212 E HA 0.282 4.630 4.350 -0.002 0.000 0.279 212 E C -1.343 175.312 176.600 0.091 0.000 0.964 212 E CA -0.820 55.581 56.400 0.003 0.000 0.777 212 E CB 1.151 30.828 29.700 -0.039 0.000 1.249 212 E HN 0.672 nan 8.360 nan 0.000 0.449 213 H N 0.750 119.760 119.070 -0.099 0.000 2.722 213 H HA 0.332 4.886 4.556 -0.002 0.000 0.328 213 H C 0.501 175.724 175.328 -0.175 0.000 1.067 213 H CA -0.364 55.621 56.048 -0.105 0.000 1.447 213 H CB 1.325 31.024 29.762 -0.106 0.000 1.469 213 H HN 0.618 nan 8.280 nan 0.000 0.544 214 G N 3.316 112.131 108.800 0.024 0.000 2.547 214 G HA2 0.152 4.110 3.960 -0.002 0.000 0.291 214 G HA3 0.152 4.110 3.960 -0.002 0.000 0.291 214 G C -1.908 172.953 174.900 -0.066 0.000 1.211 214 G CA -1.057 43.999 45.100 -0.073 0.000 0.950 214 G HN 0.381 nan 8.290 nan 0.000 0.504 215 P HA 0.042 nan 4.420 nan 0.000 0.224 215 P C 0.190 177.298 177.300 -0.321 0.000 1.190 215 P CA -0.021 62.933 63.100 -0.244 0.000 0.644 215 P CB 0.350 31.911 31.700 -0.231 0.000 0.895 216 R N 0.587 120.811 120.500 -0.460 0.000 2.308 216 R HA 0.458 4.796 4.340 -0.002 0.000 0.325 216 R C 0.183 176.475 176.300 -0.014 0.000 1.161 216 R CA 0.506 56.514 56.100 -0.154 0.000 1.022 216 R CB -1.249 28.982 30.300 -0.116 0.000 1.091 216 R HN 0.712 nan 8.270 nan 0.000 0.497 217 G N 1.503 110.329 108.800 0.044 0.000 2.795 217 G HA2 0.103 4.062 3.960 -0.002 0.000 0.664 217 G HA3 0.103 4.062 3.960 -0.002 0.000 0.664 217 G C 0.404 175.388 174.900 0.141 0.000 1.381 217 G CA -0.357 44.808 45.100 0.109 0.000 0.853 217 G HN 1.327 nan 8.290 nan 0.000 0.545 218 G N -0.789 108.154 108.800 0.239 0.000 2.131 218 G HA2 0.009 3.968 3.960 -0.002 0.000 0.223 218 G HA3 0.009 3.968 3.960 -0.002 0.000 0.223 218 G C 0.088 175.166 174.900 0.295 0.000 0.990 218 G CA 0.955 46.234 45.100 0.298 0.000 0.671 218 G HN 1.362 nan 8.290 nan 0.000 0.521 219 D N 0.947 121.536 120.400 0.316 0.000 2.419 219 D HA 0.458 5.097 4.640 -0.002 0.000 0.236 219 D C 0.811 177.447 176.300 0.560 0.000 1.165 219 D CA 0.804 55.017 54.000 0.355 0.000 0.882 219 D CB 0.581 41.531 40.800 0.250 0.000 1.201 219 D HN 0.584 nan 8.370 nan 0.000 0.443 220 E N 0.255 120.733 120.200 0.462 0.000 2.367 220 E HA 0.523 4.871 4.350 -0.002 0.000 0.273 220 E C -0.573 176.263 176.600 0.393 0.000 0.903 220 E CA -0.769 55.880 56.400 0.415 0.000 0.764 220 E CB 2.101 31.969 29.700 0.279 0.000 1.252 220 E HN 0.263 nan 8.360 nan 0.000 0.446 221 I N 2.264 123.018 120.570 0.306 0.000 2.362 221 I HA 0.324 4.493 4.170 -0.002 0.000 0.289 221 I C -0.368 175.767 176.117 0.029 0.000 0.994 221 I CA -0.693 60.716 61.300 0.181 0.000 1.158 221 I CB 0.980 39.087 38.000 0.177 0.000 1.315 221 I HN 0.273 nan 8.210 nan 0.000 0.451 222 N N 6.721 125.393 118.700 -0.047 0.000 2.335 222 N HA 0.576 5.314 4.740 -0.002 0.000 0.304 222 N C -0.777 174.544 175.510 -0.316 0.000 1.135 222 N CA -0.526 52.422 53.050 -0.170 0.000 0.817 222 N CB 2.894 41.230 38.487 -0.251 0.000 1.294 222 N HN 0.430 nan 8.380 nan 0.000 0.497 223 I N 2.425 122.783 120.570 -0.354 0.000 2.442 223 I HA 0.232 4.400 4.170 -0.002 0.000 0.279 223 I C -2.223 173.791 176.117 -0.173 0.000 1.081 223 I CA -1.769 59.321 61.300 -0.349 0.000 1.197 223 I CB 1.158 38.894 38.000 -0.440 0.000 1.394 223 I HN 0.088 nan 8.210 nan 0.000 0.488 224 P HA 0.138 nan 4.420 nan 0.000 0.276 224 P C -0.883 176.496 177.300 0.132 0.000 1.230 224 P CA -0.178 62.780 63.100 -0.237 0.000 0.776 224 P CB 0.891 32.437 31.700 -0.256 0.000 0.888 225 Q N 1.245 121.209 119.800 0.273 0.000 2.301 225 Q HA 0.290 4.628 4.340 -0.002 0.000 0.267 225 Q C -0.041 175.904 176.000 -0.091 0.000 1.035 225 Q CA -1.072 54.831 55.803 0.166 0.000 0.856 225 Q CB 1.861 30.675 28.738 0.126 0.000 1.337 225 Q HN 0.402 nan 8.270 nan 0.000 0.450 226 K N 0.173 120.328 120.400 -0.408 0.000 2.466 226 K HA 0.073 4.392 4.320 -0.002 0.000 0.278 226 K C 0.688 176.924 176.600 -0.606 0.000 1.048 226 K CA 1.322 56.933 56.287 -1.127 0.000 1.088 226 K CB -0.316 31.550 32.500 -1.056 0.000 0.884 226 K HN 0.832 nan 8.250 nan 0.000 0.478 227 G N 3.237 111.713 108.800 -0.540 0.000 2.162 227 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 227 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 227 G C -0.273 174.710 174.900 0.138 0.000 0.976 227 G CA 0.486 45.446 45.100 -0.233 0.000 0.655 227 G HN 0.611 nan 8.290 nan 0.000 0.533 228 K N -0.078 120.360 120.400 0.063 0.000 2.095 228 K HA 0.436 4.755 4.320 -0.002 0.000 0.252 228 K C -0.362 176.060 176.600 -0.296 0.000 0.977 228 K CA -0.883 55.358 56.287 -0.078 0.000 0.900 228 K CB 0.796 33.197 32.500 -0.166 0.000 1.060 228 K HN 0.077 nan 8.250 nan 0.000 0.449 229 N N 1.729 120.024 118.700 -0.675 0.000 2.437 229 N HA 0.104 4.842 4.740 -0.002 0.000 0.259 229 N C -0.723 174.319 175.510 -0.780 0.000 0.983 229 N CA -0.150 52.318 53.050 -0.971 0.000 0.937 229 N CB 0.462 38.431 38.487 -0.863 0.000 1.122 229 N HN 0.482 nan 8.380 nan 0.000 0.499 230 Y N 1.906 122.074 120.300 -0.219 0.000 2.471 230 Y HA 0.231 4.779 4.550 -0.003 0.000 0.286 230 Y C 1.880 177.781 175.900 0.003 0.000 1.188 230 Y CA 0.561 58.627 58.100 -0.057 0.000 1.286 230 Y CB 0.241 38.706 38.460 0.008 0.000 1.072 230 Y HN 0.814 nan 8.280 nan 0.000 0.517 231 G N -0.982 107.801 108.800 -0.028 0.000 2.284 231 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.230 231 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.230 231 G C 0.305 175.258 174.900 0.087 0.000 1.021 231 G CA -0.121 44.977 45.100 -0.003 0.000 0.619 231 G HN 0.408 nan 8.290 nan 0.000 0.510 232 W N 3.630 124.937 121.300 0.013 0.000 2.251 232 W HA 0.448 5.103 4.660 -0.007 0.000 0.327 232 W C -1.757 174.785 176.519 0.039 0.000 1.361 232 W CA -0.676 56.687 57.345 0.031 0.000 1.234 232 W CB 1.265 30.765 29.460 0.067 0.000 1.212 232 W HN 0.176 nan 8.180 nan 0.000 0.557 233 P HA 0.019 nan 4.420 nan 0.000 0.272 233 P C 1.227 178.190 177.300 -0.562 0.000 1.408 233 P CA 0.301 62.629 63.100 -1.287 0.000 0.996 233 P CB 0.247 30.982 31.700 -1.609 0.000 1.481 234 L N -0.716 120.325 121.223 -0.304 0.000 2.141 234 L HA 0.069 4.408 4.340 -0.002 0.000 0.209 234 L C 1.266 178.032 176.870 -0.174 0.000 1.094 234 L CA 0.889 55.609 54.840 -0.201 0.000 0.763 234 L CB -0.491 41.485 42.059 -0.137 0.000 0.908 234 L HN -0.014 nan 8.230 nan 0.000 0.437 235 A N -0.840 121.900 122.820 -0.133 0.000 2.343 235 A HA 0.656 4.974 4.320 -0.002 0.000 0.316 235 A C -0.472 177.081 177.584 -0.051 0.000 1.104 235 A CA -0.231 51.719 52.037 -0.145 0.000 0.768 235 A CB 1.658 20.570 19.000 -0.146 0.000 1.213 235 A HN -0.025 nan 8.150 nan 0.000 0.456 236 T N 0.795 115.261 114.554 -0.148 0.000 2.942 236 T HA 0.435 4.783 4.350 -0.002 0.000 0.327 236 T C -0.995 173.561 174.700 -0.240 0.000 1.360 236 T CA -0.270 61.829 62.100 -0.002 0.000 1.055 236 T CB 0.674 69.713 68.868 0.285 0.000 1.261 236 T HN 0.601 nan 8.240 nan 0.000 0.485 237 W N 2.585 123.862 121.300 -0.039 0.000 3.290 237 W HA 0.434 5.091 4.660 -0.005 0.000 0.287 237 W C 1.364 177.874 176.519 -0.016 0.000 1.288 237 W CA -0.419 56.847 57.345 -0.132 0.000 1.725 237 W CB 0.482 29.739 29.460 -0.337 0.000 1.103 237 W HN 0.804 nan 8.180 nan 0.000 0.670 238 G N 0.564 109.485 108.800 0.202 0.000 0.000 238 G HA2 0.695 4.653 3.960 -0.002 0.000 0.000 238 G HA3 0.695 4.653 3.960 -0.002 0.000 0.000 238 G C -0.770 174.182 174.900 0.087 0.000 0.000 238 G CA -0.786 44.400 45.100 0.143 0.000 0.000 238 G HN 0.005 nan 8.290 nan 0.000 0.000 239 I N -2.705 117.887 120.570 0.038 0.000 3.206 239 I HA 0.563 4.731 4.170 -0.002 0.000 0.313 239 I C -0.544 175.547 176.117 -0.043 0.000 1.103 239 I CA -1.287 60.022 61.300 0.015 0.000 0.985 239 I CB 2.046 40.049 38.000 0.006 0.000 1.240 239 I HN 0.305 nan 8.210 nan 0.000 0.464 240 N N 0.529 119.228 118.700 -0.001 0.000 2.399 240 N HA 0.156 4.894 4.740 -0.002 0.000 0.250 240 N C 0.385 175.865 175.510 -0.050 0.000 1.272 240 N CA 0.124 53.153 53.050 -0.035 0.000 0.928 240 N CB 0.353 38.902 38.487 0.103 0.000 1.158 240 N HN 0.629 nan 8.380 nan 0.000 0.463 241 Y N -0.199 120.185 120.300 0.140 0.000 2.333 241 Y HA -0.187 4.379 4.550 0.026 0.000 0.290 241 Y C 2.453 178.426 175.900 0.123 0.000 1.144 241 Y CA 1.386 59.555 58.100 0.115 0.000 1.228 241 Y CB -0.536 37.985 38.460 0.101 0.000 0.985 241 Y HN 0.589 nan 8.280 nan 0.000 0.542 242 S N -1.216 114.659 115.700 0.292 0.000 2.442 242 S HA 0.019 4.487 4.470 -0.002 0.000 0.236 242 S C 2.069 176.837 174.600 0.281 0.000 1.007 242 S CA 0.983 59.370 58.200 0.313 0.000 0.965 242 S CB -0.587 62.840 63.200 0.379 0.000 0.773 242 S HN 0.675 nan 8.310 nan 0.000 0.504 243 G N -0.281 108.611 108.800 0.153 0.000 2.195 243 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.224 243 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.224 243 G C -0.045 174.719 174.900 -0.227 0.000 0.990 243 G CA -0.064 44.997 45.100 -0.065 0.000 0.639 243 G HN 0.498 nan 8.290 nan 0.000 0.514 244 F N 2.024 121.991 119.950 0.028 0.000 2.408 244 F HA 0.575 5.097 4.527 -0.009 0.000 0.325 244 F C 1.209 177.013 175.800 0.006 0.000 1.082 244 F CA -0.487 57.523 58.000 0.016 0.000 1.032 244 F CB 0.830 39.840 39.000 0.018 0.000 1.259 244 F HN 0.181 nan 8.300 nan 0.000 0.503 245 K N 1.419 121.921 120.400 0.169 0.000 2.414 245 K HA 0.161 4.480 4.320 -0.002 0.000 0.272 245 K C -0.379 176.262 176.600 0.068 0.000 0.993 245 K CA -0.521 55.811 56.287 0.075 0.000 0.964 245 K CB 0.376 32.898 32.500 0.036 0.000 0.925 245 K HN 0.364 nan 8.250 nan 0.000 0.487 246 I N 4.239 124.828 120.570 0.031 0.000 2.741 246 I HA -0.062 4.106 4.170 -0.002 0.000 0.288 246 I C -1.186 174.904 176.117 -0.045 0.000 1.192 246 I CA -1.817 59.484 61.300 0.001 0.000 1.426 246 I CB 0.341 38.325 38.000 -0.028 0.000 1.367 246 I HN 0.666 nan 8.210 nan 0.000 0.563 247 P HA -0.151 nan 4.420 nan 0.000 0.218 247 P C 0.906 178.154 177.300 -0.087 0.000 1.148 247 P CA 1.343 64.414 63.100 -0.048 0.000 0.822 247 P CB 0.381 32.059 31.700 -0.036 0.000 0.784 248 E N -0.352 119.763 120.200 -0.142 0.000 2.435 248 E HA 0.159 4.507 4.350 -0.002 0.000 0.195 248 E C 0.950 177.440 176.600 -0.183 0.000 1.029 248 E CA 0.044 56.340 56.400 -0.172 0.000 0.865 248 E CB -0.542 29.012 29.700 -0.245 0.000 0.833 248 E HN 0.202 nan 8.360 nan 0.000 0.510 249 A N 1.198 123.909 122.820 -0.181 0.000 2.450 249 A HA 0.102 4.421 4.320 -0.002 0.000 0.255 249 A C 0.911 178.415 177.584 -0.134 0.000 1.096 249 A CA -0.149 51.783 52.037 -0.175 0.000 0.778 249 A CB 0.441 19.349 19.000 -0.153 0.000 1.031 249 A HN -0.081 nan 8.150 nan 0.000 0.494 250 K N 1.401 121.717 120.400 -0.139 0.000 2.323 250 K HA 0.242 4.560 4.320 -0.002 0.000 0.197 250 K C 0.903 177.423 176.600 -0.134 0.000 1.043 250 K CA 1.092 57.307 56.287 -0.119 0.000 0.997 250 K CB 0.485 32.919 32.500 -0.110 0.000 0.807 250 K HN 1.036 nan 8.250 nan 0.000 0.497 251 G N 0.316 109.011 108.800 -0.175 0.000 2.317 251 G HA2 0.067 4.026 3.960 -0.002 0.000 0.293 251 G HA3 0.067 4.026 3.960 -0.002 0.000 0.293 251 G C -0.602 174.088 174.900 -0.350 0.000 1.287 251 G CA -0.582 44.383 45.100 -0.224 0.000 0.850 251 G HN -0.098 nan 8.290 nan 0.000 0.515 252 E N -0.841 119.051 120.200 -0.515 0.000 2.122 252 E HA 0.247 4.596 4.350 -0.002 0.000 0.190 252 E C 0.747 176.858 176.600 -0.814 0.000 0.977 252 E CA 0.836 56.639 56.400 -0.994 0.000 0.820 252 E CB 0.285 29.034 29.700 -1.585 0.000 0.770 252 E HN 0.409 nan 8.360 nan 0.000 0.462 253 I N 1.056 121.341 120.570 -0.474 0.000 2.418 253 I HA 0.307 4.475 4.170 -0.002 0.000 0.287 253 I C -1.149 174.856 176.117 -0.186 0.000 1.008 253 I CA -0.876 60.268 61.300 -0.260 0.000 1.104 253 I CB 2.043 39.957 38.000 -0.143 0.000 1.264 253 I HN -0.244 nan 8.210 nan 0.000 0.438 254 V N 5.325 125.148 119.914 -0.151 0.000 2.569 254 V HA 0.485 4.604 4.120 -0.002 0.000 0.301 254 V C 0.349 176.383 176.094 -0.100 0.000 1.044 254 V CA -0.818 61.407 62.300 -0.126 0.000 0.874 254 V CB 1.835 33.577 31.823 -0.135 0.000 1.002 254 V HN 0.852 nan 8.190 nan 0.000 0.424 255 A N 3.323 126.094 122.820 -0.081 0.000 2.565 255 A HA 0.498 4.817 4.320 -0.002 0.000 0.237 255 A C 1.543 179.084 177.584 -0.072 0.000 1.053 255 A CA 1.045 53.041 52.037 -0.068 0.000 0.755 255 A CB -0.320 18.648 19.000 -0.053 0.000 0.980 255 A HN 2.395 nan 8.150 nan 0.000 0.506 256 G N 1.120 109.875 108.800 -0.075 0.000 2.176 256 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.253 256 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.253 256 G C 0.466 175.289 174.900 -0.128 0.000 0.979 256 G CA 1.112 46.165 45.100 -0.079 0.000 0.641 256 G HN 2.418 nan 8.290 nan 0.000 0.530 257 T N -1.923 112.541 114.554 -0.150 0.000 2.907 257 T HA 0.706 5.054 4.350 -0.002 0.000 0.292 257 T C -0.789 173.777 174.700 -0.224 0.000 1.043 257 T CA -0.763 61.205 62.100 -0.219 0.000 1.003 257 T CB 2.901 71.663 68.868 -0.177 0.000 1.084 257 T HN 0.067 nan 8.240 nan 0.000 0.483 258 E N 2.199 122.183 120.200 -0.359 0.000 2.216 258 E HA 0.280 4.628 4.350 -0.002 0.000 0.279 258 E C -0.090 176.466 176.600 -0.073 0.000 0.997 258 E CA -0.678 55.543 56.400 -0.299 0.000 0.817 258 E CB 1.345 30.643 29.700 -0.669 0.000 1.096 258 E HN 0.564 nan 8.360 nan 0.000 0.393 259 Q N 2.585 122.408 119.800 0.038 0.000 2.354 259 Q HA 0.299 4.638 4.340 -0.002 0.000 0.244 259 Q C -1.920 174.203 176.000 0.205 0.000 0.969 259 Q CA -1.608 54.287 55.803 0.154 0.000 0.885 259 Q CB 0.403 29.237 28.738 0.160 0.000 1.241 259 Q HN 0.313 nan 8.270 nan 0.000 0.461 260 P HA 0.021 nan 4.420 nan 0.000 0.274 260 P C 0.683 178.036 177.300 0.088 0.000 1.246 260 P CA -0.107 63.100 63.100 0.178 0.000 0.795 260 P CB 0.652 32.489 31.700 0.228 0.000 1.006 261 V N -2.432 117.476 119.914 -0.011 0.000 3.406 261 V HA 0.305 4.424 4.120 -0.002 0.000 0.263 261 V C 0.359 176.442 176.094 -0.017 0.000 1.172 261 V CA 0.719 62.983 62.300 -0.061 0.000 1.140 261 V CB -1.174 30.526 31.823 -0.207 0.000 0.784 261 V HN 0.376 nan 8.190 nan 0.000 0.467 262 F N 1.179 121.001 119.950 -0.214 0.000 2.628 262 F HA 0.709 5.234 4.527 -0.004 0.000 0.309 262 F C -1.119 174.446 175.800 -0.392 0.000 1.108 262 F CA -1.575 56.157 58.000 -0.447 0.000 0.971 262 F CB 1.978 40.646 39.000 -0.554 0.000 1.279 262 F HN 0.207 nan 8.300 nan 0.000 0.441 263 Y N 1.455 121.211 120.300 -0.907 0.000 2.588 263 Y HA 0.678 5.226 4.550 -0.003 0.000 0.343 263 Y C -2.036 173.479 175.900 -0.641 0.000 1.065 263 Y CA -2.098 55.687 58.100 -0.525 0.000 1.038 263 Y CB 1.420 39.570 38.460 -0.517 0.000 1.297 263 Y HN 0.507 nan 8.280 nan 0.000 0.467 264 W N 3.213 124.552 121.300 0.066 0.000 2.475 264 W HA 0.396 5.056 4.660 -0.000 0.000 0.320 264 W C 0.139 176.728 176.519 0.115 0.000 1.022 264 W CA -0.877 56.492 57.345 0.040 0.000 1.240 264 W CB 2.435 31.956 29.460 0.102 0.000 1.328 264 W HN 0.783 nan 8.180 nan 0.000 0.439 265 K N 0.590 121.157 120.400 0.279 0.000 2.283 265 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 265 K C 0.026 176.742 176.600 0.194 0.000 1.048 265 K CA 0.856 57.288 56.287 0.242 0.000 0.948 265 K CB 0.281 32.896 32.500 0.192 0.000 0.742 265 K HN 0.240 nan 8.250 nan 0.000 0.458 266 D N 1.194 121.715 120.400 0.203 0.000 2.454 266 D HA 0.114 4.753 4.640 -0.002 0.000 0.225 266 D C -0.900 175.480 176.300 0.133 0.000 1.081 266 D CA 0.035 54.121 54.000 0.144 0.000 0.864 266 D CB 1.587 42.457 40.800 0.116 0.000 1.040 266 D HN -0.145 nan 8.370 nan 0.000 0.517 267 S N 2.958 118.704 115.700 0.076 0.000 2.498 267 S HA 0.093 4.562 4.470 -0.002 0.000 0.281 267 S C -1.412 173.093 174.600 -0.158 0.000 1.265 267 S CA -0.862 57.324 58.200 -0.022 0.000 1.071 267 S CB 1.108 64.291 63.200 -0.027 0.000 0.894 267 S HN 0.324 nan 8.310 nan 0.000 0.491 268 P HA 0.119 nan 4.420 nan 0.000 0.229 268 P C 0.231 177.348 177.300 -0.305 0.000 1.160 268 P CA 0.576 63.459 63.100 -0.361 0.000 0.777 268 P CB -0.072 31.264 31.700 -0.607 0.000 0.814 269 A N -0.848 121.758 122.820 -0.355 0.000 2.429 269 A HA -0.065 4.254 4.320 -0.002 0.000 0.290 269 A C 0.455 177.907 177.584 -0.219 0.000 1.439 269 A CA 0.246 51.968 52.037 -0.524 0.000 0.731 269 A CB -2.323 16.382 19.000 -0.492 0.000 1.138 269 A HN 0.227 nan 8.150 nan 0.000 0.384 270 V N 0.088 119.920 119.914 -0.138 0.000 2.901 270 V HA 0.615 4.733 4.120 -0.002 0.000 0.307 270 V C 0.850 176.986 176.094 0.071 0.000 1.084 270 V CA 0.620 62.854 62.300 -0.110 0.000 1.184 270 V CB 1.032 32.733 31.823 -0.204 0.000 0.941 270 V HN 2.006 nan 8.190 nan 0.000 0.493 271 S N 2.893 118.567 115.700 -0.044 0.000 4.163 271 S HA 0.775 5.244 4.470 -0.002 0.000 0.246 271 S C 0.772 175.290 174.600 -0.136 0.000 1.069 271 S CA -0.196 57.952 58.200 -0.088 0.000 1.544 271 S CB 0.491 63.628 63.200 -0.106 0.000 1.166 271 S HN 1.610 nan 8.310 nan 0.000 0.747 275 F N 0.917 120.896 119.950 0.049 0.000 2.389 275 F HA 0.512 5.039 4.527 -0.001 0.000 0.337 275 F C 0.193 176.091 175.800 0.163 0.000 1.112 275 F CA 0.466 58.500 58.000 0.058 0.000 1.192 275 F CB 0.874 39.739 39.000 -0.224 0.000 1.185 275 F HN 0.593 nan 8.300 nan 0.000 0.552 276 Y N 2.504 123.061 120.300 0.428 0.000 2.328 276 Y HA 0.312 4.860 4.550 -0.003 0.000 0.333 276 Y C -0.024 176.150 175.900 0.456 0.000 0.958 276 Y CA -0.556 57.784 58.100 0.400 0.000 1.167 276 Y CB 0.765 39.535 38.460 0.518 0.000 1.151 276 Y HN 0.624 nan 8.280 nan 0.000 0.470 277 N N 2.856 121.524 118.700 -0.054 0.000 2.377 277 N HA 0.088 4.826 4.740 -0.002 0.000 0.259 277 N C -1.314 174.165 175.510 -0.051 0.000 1.332 277 N CA 0.034 53.139 53.050 0.093 0.000 0.877 277 N CB 0.685 39.043 38.487 -0.214 0.000 1.299 277 N HN 0.389 nan 8.380 nan 0.000 0.501 278 S N -0.886 114.652 115.700 -0.269 0.000 2.549 278 S HA 0.315 4.784 4.470 -0.002 0.000 0.297 278 S C 0.267 174.939 174.600 0.120 0.000 1.115 278 S CA -0.502 57.602 58.200 -0.159 0.000 1.059 278 S CB 0.911 63.897 63.200 -0.356 0.000 1.046 278 S HN 0.096 nan 8.310 nan 0.000 0.506 279 D N 2.368 122.804 120.400 0.061 0.000 2.349 279 D HA 0.042 4.680 4.640 -0.002 0.000 0.224 279 D C 1.471 177.765 176.300 -0.010 0.000 1.029 279 D CA 0.275 54.315 54.000 0.066 0.000 0.879 279 D CB 0.168 40.983 40.800 0.025 0.000 0.906 279 D HN 0.516 nan 8.370 nan 0.000 0.528 280 K N 0.278 120.639 120.400 -0.065 0.000 2.032 280 K HA -0.115 4.203 4.320 -0.002 0.000 0.209 280 K C -0.076 176.158 176.600 -0.609 0.000 1.048 280 K CA 1.050 57.123 56.287 -0.356 0.000 0.927 280 K CB -0.133 32.106 32.500 -0.434 0.000 0.712 280 K HN -0.036 nan 8.250 nan 0.000 0.441 281 F N 0.221 120.214 119.950 0.073 0.000 2.451 281 F HA 0.345 4.871 4.527 -0.002 0.000 0.367 281 F C -2.021 173.792 175.800 0.022 0.000 1.100 281 F CA -2.685 55.239 58.000 -0.127 0.000 1.171 281 F CB 1.746 40.445 39.000 -0.501 0.000 1.405 281 F HN -0.002 nan 8.300 nan 0.000 0.482 282 P HA -0.215 nan 4.420 nan 0.000 0.219 282 P C 1.641 179.039 177.300 0.164 0.000 1.146 282 P CA 1.212 64.414 63.100 0.169 0.000 0.808 282 P CB 0.235 31.987 31.700 0.087 0.000 0.779 283 Q N -2.158 117.697 119.800 0.091 0.000 2.437 283 Q HA -0.134 4.205 4.340 -0.002 0.000 0.210 283 Q C 0.845 176.993 176.000 0.246 0.000 0.972 283 Q CA 0.874 56.730 55.803 0.089 0.000 0.903 283 Q CB -0.192 28.541 28.738 -0.008 0.000 0.967 283 Q HN 0.246 nan 8.270 nan 0.000 0.486 284 W N 0.699 122.005 121.300 0.010 0.000 3.278 284 W HA 0.193 4.852 4.660 -0.002 0.000 0.308 284 W C 0.252 176.900 176.519 0.215 0.000 1.253 284 W CA -0.477 56.836 57.345 -0.053 0.000 1.759 284 W CB 0.212 29.319 29.460 -0.589 0.000 1.093 284 W HN 0.026 nan 8.180 nan 0.000 0.648 285 Q N 1.024 121.129 119.800 0.508 0.000 2.349 285 Q HA -0.086 4.253 4.340 -0.002 0.000 0.287 285 Q C 0.744 176.905 176.000 0.269 0.000 1.044 285 Q CA 1.006 57.099 55.803 0.483 0.000 0.918 285 Q CB 0.262 29.185 28.738 0.309 0.000 1.242 285 Q HN 0.355 nan 8.270 nan 0.000 0.405 286 Q N -0.192 119.744 119.800 0.226 0.000 2.494 286 Q HA -0.216 4.122 4.340 -0.002 0.000 0.272 286 Q C -0.738 175.214 176.000 -0.080 0.000 1.145 286 Q CA 1.024 56.648 55.803 -0.297 0.000 0.943 286 Q CB -0.957 27.525 28.738 -0.428 0.000 1.338 286 Q HN 0.461 nan 8.270 nan 0.000 0.492 287 K N 0.366 120.876 120.400 0.184 0.000 2.281 287 K HA 0.734 5.053 4.320 -0.002 0.000 0.242 287 K C -0.863 175.744 176.600 0.012 0.000 0.971 287 K CA -1.070 55.184 56.287 -0.054 0.000 0.834 287 K CB 1.660 33.955 32.500 -0.341 0.000 1.181 287 K HN 0.025 nan 8.250 nan 0.000 0.435 288 L N 1.790 122.826 121.223 -0.311 0.000 2.381 288 L HA 0.516 4.854 4.340 -0.002 0.000 0.274 288 L C -1.791 174.741 176.870 -0.564 0.000 0.988 288 L CA -0.267 54.361 54.840 -0.353 0.000 0.824 288 L CB 0.912 42.758 42.059 -0.355 0.000 1.263 288 L HN 0.449 nan 8.230 nan 0.000 0.410 289 F N 5.890 125.682 119.950 -0.264 0.000 2.444 289 F HA 0.629 5.154 4.527 -0.003 0.000 0.342 289 F C -0.039 175.631 175.800 -0.217 0.000 1.121 289 F CA -0.421 57.425 58.000 -0.258 0.000 0.997 289 F CB 1.475 40.291 39.000 -0.307 0.000 1.130 289 F HN 0.243 nan 8.300 nan 0.000 0.454 290 I N 2.661 123.204 120.570 -0.045 0.000 2.466 290 I HA 0.415 4.584 4.170 -0.002 0.000 0.289 290 I C 0.479 176.544 176.117 -0.087 0.000 1.026 290 I CA -0.879 60.374 61.300 -0.077 0.000 1.078 290 I CB 1.740 39.689 38.000 -0.085 0.000 1.249 290 I HN 0.685 nan 8.210 nan 0.000 0.429 291 G N 4.176 112.921 108.800 -0.093 0.000 2.544 291 G HA2 0.510 4.468 3.960 -0.002 0.000 0.242 291 G HA3 0.510 4.468 3.960 -0.002 0.000 0.242 291 G C -0.436 174.387 174.900 -0.129 0.000 1.247 291 G CA -0.227 44.812 45.100 -0.102 0.000 0.840 291 G HN 0.774 nan 8.290 nan 0.000 0.578 292 A N 1.904 124.649 122.820 -0.125 0.000 2.332 292 A HA 0.572 4.891 4.320 -0.002 0.000 0.300 292 A C 0.887 178.407 177.584 -0.106 0.000 1.153 292 A CA -0.650 51.297 52.037 -0.150 0.000 0.764 292 A CB 1.053 19.945 19.000 -0.180 0.000 1.174 292 A HN 0.600 nan 8.150 nan 0.000 0.467 293 L N 1.764 122.933 121.223 -0.090 0.000 2.044 293 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 293 L C 2.542 179.375 176.870 -0.062 0.000 1.075 293 L CA 1.458 56.266 54.840 -0.054 0.000 0.747 293 L CB -0.133 41.922 42.059 -0.007 0.000 0.903 293 L HN 0.850 nan 8.230 nan 0.000 0.435 294 K N -0.272 120.071 120.400 -0.095 0.000 2.098 294 K HA -0.118 4.200 4.320 -0.002 0.000 0.203 294 K C 1.384 177.944 176.600 -0.067 0.000 1.051 294 K CA 1.106 57.348 56.287 -0.075 0.000 0.957 294 K CB 0.163 32.611 32.500 -0.087 0.000 0.738 294 K HN 0.169 nan 8.250 nan 0.000 0.447 295 D N 1.109 121.455 120.400 -0.089 0.000 2.347 295 D HA -0.042 4.596 4.640 -0.002 0.000 0.215 295 D C -0.327 175.937 176.300 -0.059 0.000 0.976 295 D CA 0.615 54.571 54.000 -0.073 0.000 0.884 295 D CB 0.161 40.904 40.800 -0.094 0.000 0.915 295 D HN 0.150 nan 8.370 nan 0.000 0.526 296 K N 1.196 121.559 120.400 -0.062 0.000 3.244 296 K HA -0.177 4.142 4.320 -0.002 0.000 0.270 296 K C -0.761 175.808 176.600 -0.050 0.000 1.016 296 K CA 0.857 57.114 56.287 -0.051 0.000 0.754 296 K CB -1.420 31.057 32.500 -0.038 0.000 1.326 296 K HN 0.393 nan 8.250 nan 0.000 0.465 297 D N -2.993 117.371 120.400 -0.061 0.000 2.851 297 D HA 0.442 5.081 4.640 -0.002 0.000 0.339 297 D C -0.936 175.327 176.300 -0.062 0.000 1.347 297 D CA -0.754 53.214 54.000 -0.053 0.000 0.888 297 D CB 1.030 41.805 40.800 -0.041 0.000 1.431 297 D HN -0.131 nan 8.370 nan 0.000 0.509 298 V N 0.390 120.276 119.914 -0.045 0.000 2.459 298 V HA 0.456 4.575 4.120 -0.002 0.000 0.295 298 V C -0.038 176.036 176.094 -0.033 0.000 1.029 298 V CA -0.781 61.497 62.300 -0.036 0.000 0.874 298 V CB 1.337 33.154 31.823 -0.009 0.000 0.985 298 V HN 0.455 nan 8.190 nan 0.000 0.438 299 I N 5.123 125.656 120.570 -0.062 0.000 2.371 299 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 299 I C 0.085 176.114 176.117 -0.148 0.000 1.028 299 I CA -0.180 61.075 61.300 -0.076 0.000 1.345 299 I CB 1.213 39.175 38.000 -0.063 0.000 1.407 299 I HN 0.292 nan 8.210 nan 0.000 0.501 303 V N 3.619 123.482 119.914 -0.086 0.000 2.407 303 V HA 0.593 4.712 4.120 -0.002 0.000 0.278 303 V C -0.040 175.993 176.094 -0.101 0.000 1.037 303 V CA -0.602 61.686 62.300 -0.019 0.000 0.900 303 V CB 1.413 33.240 31.823 0.007 0.000 0.983 303 V HN 0.806 nan 8.190 nan 0.000 0.459 304 N N 3.793 122.500 118.700 0.012 0.000 2.727 304 N HA 0.489 5.228 4.740 -0.002 0.000 0.252 304 N C 0.369 175.911 175.510 0.053 0.000 1.283 304 N CA 0.768 53.806 53.050 -0.020 0.000 0.782 304 N CB 1.025 39.506 38.487 -0.010 0.000 1.199 304 N HN 0.920 nan 8.380 nan 0.000 0.520 305 G N 2.641 111.466 108.800 0.042 0.000 2.596 305 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.304 305 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.304 305 G C 0.259 175.332 174.900 0.289 0.000 1.189 305 G CA 0.635 45.810 45.100 0.125 0.000 0.986 305 G HN 0.513 nan 8.290 nan 0.000 0.548 306 D N 2.064 122.610 120.400 0.244 0.000 2.328 306 D HA 0.227 4.865 4.640 -0.002 0.000 0.221 306 D C 1.086 177.484 176.300 0.163 0.000 1.072 306 D CA 0.603 54.761 54.000 0.264 0.000 0.850 306 D CB 0.224 41.093 40.800 0.116 0.000 0.922 306 D HN 0.440 nan 8.370 nan 0.000 0.516 307 K N 0.046 120.560 120.400 0.189 0.000 2.123 307 K HA 0.619 4.937 4.320 -0.002 0.000 0.248 307 K C -0.832 175.893 176.600 0.209 0.000 0.969 307 K CA -0.831 55.536 56.287 0.133 0.000 0.882 307 K CB 3.173 35.715 32.500 0.069 0.000 1.080 307 K HN -0.244 nan 8.250 nan 0.000 0.441 308 V N 1.083 121.087 119.914 0.150 0.000 2.932 308 V HA 0.470 4.588 4.120 -0.002 0.000 0.307 308 V C -1.375 174.724 176.094 0.009 0.000 1.147 308 V CA -0.292 62.068 62.300 0.101 0.000 0.951 308 V CB 2.272 34.201 31.823 0.177 0.000 1.031 308 V HN 1.020 nan 8.190 nan 0.000 0.426 309 T N 1.765 116.270 114.554 -0.081 0.000 2.906 309 T HA 0.641 4.989 4.350 -0.002 0.000 0.295 309 T C -0.700 173.877 174.700 -0.204 0.000 1.075 309 T CA -0.647 61.409 62.100 -0.073 0.000 1.005 309 T CB 1.922 70.780 68.868 -0.017 0.000 1.136 309 T HN 0.832 nan 8.240 nan 0.000 0.498 310 E N 0.567 120.668 120.200 -0.165 0.000 2.130 310 E HA 0.212 4.561 4.350 -0.002 0.000 0.284 310 E C -0.199 176.352 176.600 -0.081 0.000 1.018 310 E CA -0.619 55.688 56.400 -0.155 0.000 0.817 310 E CB 0.635 30.302 29.700 -0.054 0.000 1.078 310 E HN 0.569 nan 8.360 nan 0.000 0.396 311 D N 3.344 123.679 120.400 -0.107 0.000 2.162 311 D HA 0.129 4.767 4.640 -0.002 0.000 0.203 311 D C 0.778 177.052 176.300 -0.043 0.000 0.967 311 D CA 1.277 55.232 54.000 -0.075 0.000 0.840 311 D CB 0.326 41.066 40.800 -0.099 0.000 0.972 311 D HN 0.612 nan 8.370 nan 0.000 0.482 312 G N -1.188 107.585 108.800 -0.045 0.000 2.351 312 G HA2 0.247 4.205 3.960 -0.002 0.000 0.279 312 G HA3 0.247 4.205 3.960 -0.002 0.000 0.279 312 G C -1.481 173.406 174.900 -0.021 0.000 1.297 312 G CA -0.918 44.172 45.100 -0.016 0.000 0.886 312 G HN -0.096 nan 8.290 nan 0.000 0.493 313 R N -0.312 120.185 120.500 -0.005 0.000 2.750 313 R HA 0.763 5.102 4.340 -0.002 0.000 0.281 313 R C -0.179 176.126 176.300 0.008 0.000 0.972 313 R CA -0.701 55.395 56.100 -0.006 0.000 0.912 313 R CB 1.410 31.706 30.300 -0.007 0.000 1.187 313 R HN 1.008 nan 8.270 nan 0.000 0.464 314 I N -1.649 118.928 120.570 0.012 0.000 3.002 314 I HA 0.437 4.606 4.170 -0.002 0.000 0.310 314 I C 0.570 176.687 176.117 0.000 0.000 1.087 314 I CA -1.050 60.264 61.300 0.023 0.000 1.017 314 I CB 1.956 39.993 38.000 0.062 0.000 1.226 314 I HN 0.580 nan 8.210 nan 0.000 0.443 315 L N 0.361 121.582 121.223 -0.004 0.000 5.081 315 L HA -0.255 4.083 4.340 -0.002 0.000 0.423 315 L C 1.469 178.326 176.870 -0.022 0.000 1.019 315 L CA 0.902 55.731 54.840 -0.018 0.000 1.223 315 L CB -2.259 39.782 42.059 -0.030 0.000 1.940 315 L HN 0.974 nan 8.230 nan 0.000 0.675 316 T N -0.109 114.434 114.554 -0.017 0.000 2.803 316 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 316 T C 1.326 176.016 174.700 -0.017 0.000 1.052 316 T CA 1.762 63.851 62.100 -0.019 0.000 1.136 316 T CB -0.319 68.541 68.868 -0.014 0.000 0.864 316 T HN 0.719 nan 8.240 nan 0.000 0.467 317 D N 1.309 121.700 120.400 -0.014 0.000 2.350 317 D HA -0.106 4.533 4.640 -0.002 0.000 0.216 317 D C 1.844 178.134 176.300 -0.017 0.000 0.968 317 D CA 0.580 54.572 54.000 -0.014 0.000 0.894 317 D CB -0.383 40.410 40.800 -0.011 0.000 0.909 317 D HN 0.322 nan 8.370 nan 0.000 0.520 318 R N -0.368 120.119 120.500 -0.021 0.000 2.246 318 R HA 0.199 4.537 4.340 -0.002 0.000 0.199 318 R C 1.521 177.806 176.300 -0.026 0.000 0.984 318 R CA 0.578 56.663 56.100 -0.025 0.000 1.015 318 R CB -0.065 30.217 30.300 -0.031 0.000 0.930 318 R HN 0.289 nan 8.270 nan 0.000 0.475 319 G N 1.547 110.332 108.800 -0.025 0.000 2.179 319 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.257 319 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.257 319 G C -0.234 174.648 174.900 -0.029 0.000 1.010 319 G CA 0.127 45.212 45.100 -0.024 0.000 0.736 319 G HN 0.188 nan 8.290 nan 0.000 0.513 320 Q N -0.142 119.636 119.800 -0.036 0.000 2.282 320 Q HA 0.452 4.791 4.340 -0.002 0.000 0.260 320 Q C 0.670 176.643 176.000 -0.046 0.000 0.964 320 Q CA -0.705 55.072 55.803 -0.043 0.000 0.880 320 Q CB 1.254 29.961 28.738 -0.052 0.000 1.286 320 Q HN 0.535 nan 8.270 nan 0.000 0.445 321 R N 1.508 121.982 120.500 -0.043 0.000 2.522 321 R HA 0.177 4.516 4.340 -0.002 0.000 0.284 321 R C 0.107 176.374 176.300 -0.054 0.000 1.032 321 R CA 0.107 56.182 56.100 -0.041 0.000 1.049 321 R CB 0.330 30.617 30.300 -0.021 0.000 0.956 321 R HN 0.402 nan 8.270 nan 0.000 0.422 322 I N 3.527 124.060 120.570 -0.062 0.000 2.339 322 I HA 0.149 4.318 4.170 -0.002 0.000 0.290 322 I C 1.035 177.098 176.117 -0.090 0.000 0.994 322 I CA -0.385 60.869 61.300 -0.076 0.000 1.191 322 I CB 1.483 39.436 38.000 -0.079 0.000 1.343 322 I HN 0.625 nan 8.210 nan 0.000 0.458 323 R N 3.994 124.426 120.500 -0.113 0.000 2.103 323 R HA 0.191 4.529 4.340 -0.002 0.000 0.212 323 R C -0.212 175.939 176.300 -0.248 0.000 1.107 323 R CA 1.144 57.139 56.100 -0.177 0.000 1.025 323 R CB 0.208 30.407 30.300 -0.168 0.000 0.929 323 R HN 0.602 nan 8.270 nan 0.000 0.456 324 D N -1.102 119.183 120.400 -0.191 0.000 2.661 324 D HA 0.449 5.087 4.640 -0.002 0.000 0.228 324 D C -1.700 174.536 176.300 -0.106 0.000 1.183 324 D CA -0.485 53.403 54.000 -0.186 0.000 0.844 324 D CB 2.604 43.281 40.800 -0.204 0.000 1.555 324 D HN -0.124 nan 8.370 nan 0.000 0.453 325 V N 3.208 123.076 119.914 -0.078 0.000 2.668 325 V HA 0.637 4.755 4.120 -0.002 0.000 0.304 325 V C -0.523 175.585 176.094 0.024 0.000 1.071 325 V CA -0.793 61.489 62.300 -0.030 0.000 0.894 325 V CB 2.020 33.819 31.823 -0.041 0.000 1.008 325 V HN 0.439 nan 8.190 nan 0.000 0.425 326 R N 1.717 122.285 120.500 0.114 0.000 2.673 326 R HA 0.587 4.926 4.340 -0.002 0.000 0.281 326 R C -0.871 175.634 176.300 0.342 0.000 0.991 326 R CA -0.668 55.570 56.100 0.230 0.000 0.896 326 R CB 2.359 32.818 30.300 0.265 0.000 1.201 326 R HN 0.660 nan 8.270 nan 0.000 0.457 327 T N 1.346 116.077 114.554 0.295 0.000 2.728 327 T HA 0.333 4.681 4.350 -0.002 0.000 0.296 327 T C 0.555 175.357 174.700 0.171 0.000 0.940 327 T CA -0.319 61.937 62.100 0.260 0.000 1.013 327 T CB 1.304 70.258 68.868 0.145 0.000 0.912 327 T HN 0.656 nan 8.240 nan 0.000 0.484 328 G N 3.728 112.624 108.800 0.160 0.000 2.572 328 G HA2 0.354 4.313 3.960 -0.002 0.000 0.261 328 G HA3 0.354 4.313 3.960 -0.002 0.000 0.261 328 G C -1.130 173.572 174.900 -0.329 0.000 1.197 328 G CA -1.420 43.400 45.100 -0.467 0.000 0.870 328 G HN 0.389 nan 8.290 nan 0.000 0.548 329 P HA -0.073 nan 4.420 nan 0.000 0.225 329 P C 0.701 177.946 177.300 -0.091 0.000 1.148 329 P CA 1.180 64.138 63.100 -0.236 0.000 0.779 329 P CB 0.205 31.765 31.700 -0.233 0.000 0.780 330 D N -1.332 119.064 120.400 -0.007 0.000 2.340 330 D HA 0.089 4.728 4.640 -0.002 0.000 0.220 330 D C 1.450 177.881 176.300 0.217 0.000 1.039 330 D CA 0.530 54.614 54.000 0.139 0.000 0.866 330 D CB -0.966 39.977 40.800 0.239 0.000 0.913 330 D HN 0.226 nan 8.370 nan 0.000 0.523 331 G N -0.653 108.249 108.800 0.171 0.000 2.143 331 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.249 331 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.249 331 G C -0.248 174.918 174.900 0.444 0.000 0.981 331 G CA 0.146 45.358 45.100 0.188 0.000 0.665 331 G HN 0.421 nan 8.290 nan 0.000 0.528 332 Y N -1.321 119.220 120.300 0.402 0.000 2.403 332 Y HA 0.669 5.217 4.550 -0.003 0.000 0.323 332 Y C 0.652 176.731 175.900 0.298 0.000 1.226 332 Y CA -1.089 57.232 58.100 0.369 0.000 1.235 332 Y CB 1.245 39.753 38.460 0.080 0.000 1.248 332 Y HN 0.155 nan 8.280 nan 0.000 0.489 333 L N 2.340 123.735 121.223 0.288 0.000 2.312 333 L HA 0.330 4.669 4.340 -0.002 0.000 0.281 333 L C -1.533 175.287 176.870 -0.083 0.000 1.070 333 L CA -0.391 54.498 54.840 0.080 0.000 0.805 333 L CB 0.062 41.966 42.059 -0.258 0.000 1.174 333 L HN 0.444 nan 8.230 nan 0.000 0.434 334 Y N 3.584 123.966 120.300 0.136 0.000 2.364 334 Y HA 0.660 5.208 4.550 -0.003 0.000 0.340 334 Y C -0.377 175.523 175.900 -0.001 0.000 0.975 334 Y CA -0.752 57.408 58.100 0.100 0.000 1.089 334 Y CB 1.975 40.570 38.460 0.224 0.000 1.192 334 Y HN 0.223 nan 8.280 nan 0.000 0.454 335 V N 5.205 125.150 119.914 0.051 0.000 2.709 335 V HA 0.454 4.573 4.120 -0.002 0.000 0.308 335 V C -0.671 175.394 176.094 -0.049 0.000 1.062 335 V CA -0.980 61.305 62.300 -0.025 0.000 0.901 335 V CB 2.110 33.894 31.823 -0.065 0.000 1.003 335 V HN 0.587 nan 8.190 nan 0.000 0.425 336 L N 3.980 125.161 121.223 -0.068 0.000 2.322 336 L HA 0.677 5.015 4.340 -0.002 0.000 0.281 336 L C 0.416 177.233 176.870 -0.088 0.000 1.014 336 L CA -0.372 54.419 54.840 -0.082 0.000 0.815 336 L CB 2.362 44.371 42.059 -0.084 0.000 1.247 336 L HN 0.837 nan 8.230 nan 0.000 0.421 337 T N -2.271 112.231 114.554 -0.086 0.000 2.928 337 T HA 0.251 4.600 4.350 -0.002 0.000 0.284 337 T C -0.272 174.372 174.700 -0.094 0.000 1.008 337 T CA -0.767 61.281 62.100 -0.087 0.000 1.057 337 T CB 1.752 70.568 68.868 -0.086 0.000 1.018 337 T HN 0.477 nan 8.240 nan 0.000 0.493 338 D N 1.646 121.997 120.400 -0.081 0.000 2.639 338 D HA 0.246 4.885 4.640 -0.002 0.000 0.233 338 D C -0.328 175.875 176.300 -0.161 0.000 1.161 338 D CA -0.306 53.659 54.000 -0.057 0.000 1.003 338 D CB 0.018 40.836 40.800 0.031 0.000 1.034 338 D HN 0.445 nan 8.370 nan 0.000 0.514 339 E N -0.330 119.650 120.200 -0.367 0.000 2.393 339 E HA 0.141 4.489 4.350 -0.002 0.000 0.273 339 E C 0.841 177.023 176.600 -0.696 0.000 0.918 339 E CA -0.454 55.694 56.400 -0.421 0.000 0.773 339 E CB 1.377 30.963 29.700 -0.190 0.000 1.275 339 E HN 0.198 nan 8.360 nan 0.000 0.451 340 S N 0.127 115.577 115.700 -0.415 0.000 2.382 340 S HA -0.128 4.340 4.470 -0.002 0.000 0.228 340 S C 1.158 175.695 174.600 -0.105 0.000 1.027 340 S CA 1.229 59.336 58.200 -0.156 0.000 0.991 340 S CB -0.238 62.994 63.200 0.053 0.000 0.823 340 S HN 0.393 nan 8.310 nan 0.000 0.469 341 S N 1.390 117.030 115.700 -0.101 0.000 2.835 341 S HA 0.659 5.128 4.470 -0.002 0.000 0.194 341 S C 0.480 175.026 174.600 -0.090 0.000 1.364 341 S CA -0.530 57.628 58.200 -0.069 0.000 1.167 341 S CB 0.114 63.289 63.200 -0.041 0.000 1.223 341 S HN 0.592 nan 8.310 nan 0.000 0.512 342 G N 1.008 109.736 108.800 -0.120 0.000 2.634 342 G HA2 0.527 4.485 3.960 -0.002 0.000 0.255 342 G HA3 0.527 4.485 3.960 -0.002 0.000 0.255 342 G C -0.513 174.335 174.900 -0.087 0.000 1.205 342 G CA -0.644 44.385 45.100 -0.118 0.000 0.884 342 G HN 0.614 nan 8.290 nan 0.000 0.549 343 E N -1.333 118.812 120.200 -0.091 0.000 2.343 343 E HA 0.385 4.734 4.350 -0.002 0.000 0.270 343 E C -1.381 175.150 176.600 -0.115 0.000 0.895 343 E CA -0.851 55.492 56.400 -0.096 0.000 0.767 343 E CB 2.666 32.315 29.700 -0.086 0.000 1.248 343 E HN 0.293 nan 8.360 nan 0.000 0.440 344 L N 3.255 124.382 121.223 -0.159 0.000 2.272 344 L HA 0.453 4.791 4.340 -0.002 0.000 0.289 344 L C -1.706 175.058 176.870 -0.177 0.000 1.032 344 L CA -0.125 54.602 54.840 -0.188 0.000 0.810 344 L CB 0.427 42.288 42.059 -0.330 0.000 1.205 344 L HN 0.449 nan 8.230 nan 0.000 0.422 345 L N 4.769 125.919 121.223 -0.122 0.000 2.346 345 L HA 0.587 4.926 4.340 -0.002 0.000 0.274 345 L C -0.370 176.400 176.870 -0.166 0.000 1.007 345 L CA -0.803 53.962 54.840 -0.125 0.000 0.818 345 L CB 1.776 43.776 42.059 -0.099 0.000 1.284 345 L HN 0.566 nan 8.230 nan 0.000 0.424 346 K N 2.277 122.547 120.400 -0.216 0.000 2.307 346 K HA 0.664 4.983 4.320 -0.002 0.000 0.263 346 K C -1.557 174.944 176.600 -0.165 0.000 0.973 346 K CA -0.471 55.592 56.287 -0.373 0.000 0.846 346 K CB 1.632 33.894 32.500 -0.397 0.000 1.100 346 K HN 0.398 nan 8.250 nan 0.000 0.438 347 V N 3.012 122.866 119.914 -0.101 0.000 2.604 347 V HA 0.530 4.648 4.120 -0.002 0.000 0.305 347 V C -0.790 175.348 176.094 0.074 0.000 1.043 347 V CA -0.698 61.602 62.300 0.000 0.000 0.888 347 V CB 1.774 33.580 31.823 -0.028 0.000 0.995 347 V HN 0.984 nan 8.190 nan 0.000 0.429 348 S N 4.157 119.781 115.700 -0.126 0.000 2.579 348 S HA 0.767 5.236 4.470 -0.002 0.000 0.272 348 S C -3.287 170.780 174.600 -0.888 0.000 1.141 348 S CA -1.567 56.151 58.200 -0.804 0.000 0.843 348 S CB 2.716 65.415 63.200 -0.835 0.000 1.122 348 S HN 0.509 nan 8.310 nan 0.000 0.468 349 P HA 0.431 nan 4.420 nan 0.000 0.279 349 P C -0.724 176.226 177.300 -0.583 0.000 1.252 349 P CA -0.580 61.964 63.100 -0.926 0.000 0.811 349 P CB 0.806 31.728 31.700 -1.296 0.000 1.035 350 R N 0.000 120.315 120.500 -0.309 0.000 2.786 350 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 350 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 350 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535