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 1w49_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 I N -0.643 119.799 120.570 -0.213 0.000 2.566 2 I HA 0.639 4.808 4.170 -0.002 0.000 0.303 2 I C -1.166 174.710 176.117 -0.403 0.000 0.983 2 I CA -0.446 60.752 61.300 -0.170 0.000 1.235 2 I CB 1.362 39.312 38.000 -0.085 0.000 1.386 2 I HN 0.598 nan 8.210 nan 0.000 0.494 3 H N 5.280 124.295 119.070 -0.091 0.000 2.690 3 H HA 0.572 5.127 4.556 -0.002 0.000 0.368 3 H C -0.983 174.075 175.328 -0.449 0.000 1.150 3 H CA -0.630 55.251 56.048 -0.280 0.000 1.174 3 H CB 2.614 32.184 29.762 -0.320 0.000 1.684 3 H HN 0.518 nan 8.280 nan 0.000 0.538 4 L N 3.038 124.016 121.223 -0.408 0.000 2.317 4 L HA 0.427 4.766 4.340 -0.002 0.000 0.281 4 L C -1.030 175.568 176.870 -0.453 0.000 1.024 4 L CA -0.729 53.923 54.840 -0.313 0.000 0.810 4 L CB 0.849 42.827 42.059 -0.135 0.000 1.240 4 L HN 0.463 nan 8.230 nan 0.000 0.427 5 Y N -0.074 120.285 120.300 0.098 0.000 2.581 5 Y HA 0.511 5.060 4.550 -0.001 0.000 0.345 5 Y C -0.591 175.352 175.900 0.072 0.000 1.036 5 Y CA -1.314 56.854 58.100 0.113 0.000 1.042 5 Y CB 1.822 40.390 38.460 0.180 0.000 1.289 5 Y HN 0.627 nan 8.280 nan 0.000 0.471 6 D N -0.672 119.893 120.400 0.275 0.000 2.566 6 D HA 0.585 5.223 4.640 -0.002 0.000 0.254 6 D C 0.638 177.046 176.300 0.180 0.000 1.090 6 D CA -0.547 53.548 54.000 0.159 0.000 1.034 6 D CB 0.950 41.816 40.800 0.109 0.000 1.434 6 D HN 0.597 nan 8.370 nan 0.000 0.509 7 A N 0.159 123.052 122.820 0.122 0.000 1.927 7 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 7 A C 1.782 179.460 177.584 0.156 0.000 1.185 7 A CA 1.939 54.057 52.037 0.135 0.000 0.639 7 A CB -0.817 18.233 19.000 0.082 0.000 0.820 7 A HN 0.574 nan 8.150 nan 0.000 0.451 8 K N -0.006 120.466 120.400 0.121 0.000 1.984 8 K HA -0.122 4.197 4.320 -0.002 0.000 0.209 8 K C 2.482 179.149 176.600 0.111 0.000 1.046 8 K CA 1.709 58.053 56.287 0.095 0.000 0.934 8 K CB -0.350 32.194 32.500 0.074 0.000 0.717 8 K HN 0.655 nan 8.250 nan 0.000 0.438 9 S N 0.944 116.741 115.700 0.162 0.000 2.400 9 S HA -0.193 4.276 4.470 -0.002 0.000 0.232 9 S C 1.925 176.640 174.600 0.192 0.000 1.025 9 S CA 1.039 59.361 58.200 0.204 0.000 0.993 9 S CB -0.555 62.822 63.200 0.295 0.000 0.808 9 S HN 0.308 nan 8.310 nan 0.000 0.478 10 F N 2.893 122.857 119.950 0.024 0.000 2.163 10 F HA 0.261 4.787 4.527 -0.002 0.000 0.297 10 F C 2.505 178.231 175.800 -0.124 0.000 1.094 10 F CA 0.551 58.439 58.000 -0.188 0.000 1.290 10 F CB -0.887 38.002 39.000 -0.184 0.000 1.017 10 F HN 0.267 nan 8.300 nan 0.000 0.483 11 A N 0.237 123.001 122.820 -0.093 0.000 1.972 11 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 11 A C 2.249 179.726 177.584 -0.179 0.000 1.169 11 A CA 1.685 53.626 52.037 -0.161 0.000 0.635 11 A CB -0.622 18.365 19.000 -0.020 0.000 0.810 11 A HN 0.445 nan 8.150 nan 0.000 0.446 12 K N -0.913 119.425 120.400 -0.103 0.000 2.097 12 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 12 K C 1.926 178.462 176.600 -0.105 0.000 1.050 12 K CA 1.241 57.487 56.287 -0.068 0.000 0.938 12 K CB -0.319 32.178 32.500 -0.004 0.000 0.718 12 K HN 0.430 nan 8.250 nan 0.000 0.442 13 L N 1.359 122.477 121.223 -0.176 0.000 2.046 13 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 13 L C 2.127 178.848 176.870 -0.249 0.000 1.077 13 L CA 1.636 56.358 54.840 -0.198 0.000 0.747 13 L CB -0.201 41.678 42.059 -0.300 0.000 0.896 13 L HN 0.005 nan 8.230 nan 0.000 0.432 14 R N 0.045 120.291 120.500 -0.423 0.000 2.081 14 R HA -0.030 4.308 4.340 -0.002 0.000 0.235 14 R C 2.234 178.469 176.300 -0.108 0.000 1.131 14 R CA 1.343 57.249 56.100 -0.323 0.000 0.960 14 R CB -1.139 28.876 30.300 -0.476 0.000 0.856 14 R HN 0.571 nan 8.270 nan 0.000 0.436 15 A N 0.972 123.728 122.820 -0.107 0.000 1.933 15 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 15 A C 2.352 179.975 177.584 0.065 0.000 1.175 15 A CA 1.790 53.813 52.037 -0.024 0.000 0.628 15 A CB -0.479 18.490 19.000 -0.052 0.000 0.814 15 A HN 0.349 nan 8.150 nan 0.000 0.444 16 A N -0.760 122.076 122.820 0.027 0.000 1.930 16 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 16 A C 2.113 179.757 177.584 0.101 0.000 1.175 16 A CA 1.566 53.640 52.037 0.062 0.000 0.627 16 A CB -0.482 18.540 19.000 0.036 0.000 0.815 16 A HN 0.644 nan 8.150 nan 0.000 0.443 17 Q N -1.935 117.907 119.800 0.071 0.000 2.046 17 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 17 Q C 1.996 178.080 176.000 0.139 0.000 0.975 17 Q CA 1.718 57.565 55.803 0.074 0.000 0.836 17 Q CB -0.402 28.344 28.738 0.013 0.000 0.896 17 Q HN 0.795 nan 8.270 nan 0.000 0.428 18 Y N 1.071 121.410 120.300 0.066 0.000 2.114 18 Y HA -0.336 4.213 4.550 -0.002 0.000 0.282 18 Y C 2.253 178.298 175.900 0.243 0.000 1.165 18 Y CA 1.642 59.854 58.100 0.186 0.000 1.148 18 Y CB -0.317 38.215 38.460 0.121 0.000 0.972 18 Y HN 0.129 nan 8.280 nan 0.000 0.504 19 A N 0.177 123.182 122.820 0.307 0.000 1.933 19 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 19 A C 2.391 180.047 177.584 0.119 0.000 1.175 19 A CA 1.690 53.853 52.037 0.210 0.000 0.628 19 A CB -1.482 17.617 19.000 0.165 0.000 0.814 19 A HN 0.603 nan 8.150 nan 0.000 0.444 20 A N -1.628 121.266 122.820 0.125 0.000 1.978 20 A HA -0.057 4.262 4.320 -0.002 0.000 0.220 20 A C 1.969 179.566 177.584 0.023 0.000 1.170 20 A CA 1.776 53.882 52.037 0.116 0.000 0.636 20 A CB -0.526 18.544 19.000 0.117 0.000 0.810 20 A HN 0.739 nan 8.150 nan 0.000 0.448 21 F N -1.322 118.531 119.950 -0.163 0.000 2.315 21 F HA 0.115 4.641 4.527 -0.002 0.000 0.284 21 F C 2.410 178.015 175.800 -0.325 0.000 1.049 21 F CA 1.199 59.016 58.000 -0.304 0.000 1.323 21 F CB -0.094 38.602 39.000 -0.508 0.000 1.113 21 F HN 0.275 nan 8.300 nan 0.000 0.544 22 H N -0.865 118.102 119.070 -0.172 0.000 2.436 22 H HA 0.010 4.565 4.556 -0.002 0.000 0.294 22 H C 1.945 177.189 175.328 -0.141 0.000 1.048 22 H CA 2.026 57.948 56.048 -0.210 0.000 1.353 22 H CB -0.355 29.248 29.762 -0.265 0.000 1.414 22 H HN 0.399 nan 8.280 nan 0.000 0.536 23 T N -2.666 111.916 114.554 0.047 0.000 2.964 23 T HA 0.047 4.396 4.350 -0.002 0.000 0.250 23 T C 0.542 175.246 174.700 0.008 0.000 0.982 23 T CA -0.387 61.737 62.100 0.040 0.000 0.959 23 T CB 0.257 69.181 68.868 0.092 0.000 1.141 23 T HN -0.121 nan 8.240 nan 0.000 0.494 24 D N 2.762 123.166 120.400 0.008 0.000 2.443 24 D HA 0.471 5.110 4.640 -0.002 0.000 0.234 24 D C 0.378 176.674 176.300 -0.007 0.000 1.172 24 D CA 0.357 54.368 54.000 0.018 0.000 0.878 24 D CB 0.590 41.424 40.800 0.057 0.000 1.204 24 D HN 0.607 nan 8.370 nan 0.000 0.453 25 A N 2.694 125.521 122.820 0.012 0.000 2.477 25 A HA 0.342 4.660 4.320 -0.002 0.000 0.246 25 A C -2.135 175.457 177.584 0.013 0.000 1.078 25 A CA -0.977 51.065 52.037 0.008 0.000 0.770 25 A CB -0.138 18.874 19.000 0.021 0.000 1.011 25 A HN 0.318 nan 8.150 nan 0.000 0.494 26 P HA 0.248 nan 4.420 nan 0.000 0.264 26 P C 1.080 178.406 177.300 0.044 0.000 1.193 26 P CA 1.836 64.935 63.100 -0.001 0.000 0.763 26 P CB 0.718 32.413 31.700 -0.008 0.000 0.810 27 G N 2.580 111.424 108.800 0.075 0.000 2.184 27 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.264 27 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.264 27 G C 1.314 176.338 174.900 0.206 0.000 0.975 27 G CA 0.684 45.863 45.100 0.131 0.000 0.642 27 G HN 0.569 nan 8.290 nan 0.000 0.536 28 S N -1.204 114.597 115.700 0.168 0.000 2.402 28 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 28 S C 1.870 176.595 174.600 0.208 0.000 1.021 28 S CA 1.426 59.718 58.200 0.153 0.000 0.974 28 S CB -0.466 62.790 63.200 0.093 0.000 0.800 28 S HN 0.781 nan 8.310 nan 0.000 0.484 29 W N 1.743 123.090 121.300 0.077 0.000 2.355 29 W HA -0.121 4.538 4.660 -0.000 0.000 0.309 29 W C 1.894 178.482 176.519 0.115 0.000 1.206 29 W CA 1.024 58.417 57.345 0.080 0.000 1.284 29 W CB -0.819 28.675 29.460 0.055 0.000 1.145 29 W HN 0.377 nan 8.180 nan 0.000 0.502 30 F N 2.373 122.512 119.950 0.315 0.000 2.095 30 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 30 F C 2.091 177.927 175.800 0.060 0.000 1.104 30 F CA 2.654 60.757 58.000 0.171 0.000 1.232 30 F CB -0.796 38.272 39.000 0.113 0.000 0.987 30 F HN -0.256 nan 8.300 nan 0.000 0.475 31 D N -0.941 119.544 120.400 0.141 0.000 2.123 31 D HA -0.254 4.385 4.640 -0.002 0.000 0.196 31 D C 2.321 178.551 176.300 -0.117 0.000 0.992 31 D CA 1.728 55.725 54.000 -0.005 0.000 0.833 31 D CB -0.844 40.008 40.800 0.086 0.000 0.954 31 D HN 0.502 nan 8.370 nan 0.000 0.455 32 H N 0.438 119.403 119.070 -0.176 0.000 2.321 32 H HA -0.110 4.444 4.556 -0.002 0.000 0.300 32 H C 1.897 177.036 175.328 -0.315 0.000 1.087 32 H CA 2.348 58.244 56.048 -0.255 0.000 1.319 32 H CB 0.156 29.710 29.762 -0.346 0.000 1.379 32 H HN 0.232 nan 8.280 nan 0.000 0.501 33 T N -1.911 112.399 114.554 -0.406 0.000 2.915 33 T HA -0.050 4.298 4.350 -0.002 0.000 0.269 33 T C 2.309 176.714 174.700 -0.492 0.000 1.071 33 T CA 1.176 62.989 62.100 -0.479 0.000 1.132 33 T CB -0.444 68.213 68.868 -0.352 0.000 0.878 33 T HN 0.154 nan 8.240 nan 0.000 0.479 34 S N 1.404 116.786 115.700 -0.530 0.000 2.368 34 S HA 0.059 4.528 4.470 -0.002 0.000 0.225 34 S C 2.403 176.805 174.600 -0.330 0.000 1.030 34 S CA 1.136 59.051 58.200 -0.475 0.000 0.999 34 S CB -1.081 61.821 63.200 -0.497 0.000 0.844 34 S HN 0.781 nan 8.310 nan 0.000 0.459 35 G N 1.187 109.791 108.800 -0.326 0.000 2.418 35 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 35 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 35 G C 1.446 176.175 174.900 -0.285 0.000 1.158 35 G CA 1.027 45.965 45.100 -0.270 0.000 0.771 35 G HN 0.429 nan 8.290 nan 0.000 0.545 36 V N 0.839 120.518 119.914 -0.391 0.000 2.343 36 V HA -0.105 4.014 4.120 -0.002 0.000 0.247 36 V C 2.903 178.865 176.094 -0.221 0.000 1.051 36 V CA 1.390 63.497 62.300 -0.322 0.000 1.036 36 V CB -0.403 31.187 31.823 -0.388 0.000 0.654 36 V HN 0.330 nan 8.190 nan 0.000 0.451 37 L N 0.475 121.557 121.223 -0.234 0.000 2.056 37 L HA -0.184 4.154 4.340 -0.002 0.000 0.207 37 L C 2.723 179.526 176.870 -0.112 0.000 1.078 37 L CA 1.955 56.704 54.840 -0.152 0.000 0.749 37 L CB -0.693 41.271 42.059 -0.158 0.000 0.901 37 L HN 0.540 nan 8.230 nan 0.000 0.433 38 E N -0.299 119.822 120.200 -0.131 0.000 2.268 38 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 38 E C 1.984 178.537 176.600 -0.079 0.000 0.995 38 E CA 1.283 57.626 56.400 -0.096 0.000 0.836 38 E CB -0.256 29.383 29.700 -0.101 0.000 0.763 38 E HN 0.489 nan 8.360 nan 0.000 0.491 39 S N 0.686 116.330 115.700 -0.094 0.000 2.562 39 S HA 0.052 4.521 4.470 -0.002 0.000 0.221 39 S C 0.962 175.530 174.600 -0.052 0.000 0.975 39 S CA -0.350 57.806 58.200 -0.073 0.000 0.918 39 S CB -0.165 62.982 63.200 -0.088 0.000 0.772 39 S HN 0.067 nan 8.310 nan 0.000 0.531 40 V N 2.980 122.864 119.914 -0.050 0.000 2.740 40 V HA 0.090 4.209 4.120 -0.002 0.000 0.303 40 V C 0.636 176.722 176.094 -0.012 0.000 1.054 40 V CA -0.222 62.062 62.300 -0.027 0.000 1.106 40 V CB 0.446 32.256 31.823 -0.023 0.000 0.957 40 V HN 0.528 nan 8.190 nan 0.000 0.486 41 E N 3.350 123.552 120.200 0.002 0.000 2.502 41 E HA -0.018 4.331 4.350 -0.002 0.000 0.261 41 E C -0.156 176.455 176.600 0.018 0.000 0.974 41 E CA -0.034 56.375 56.400 0.015 0.000 0.936 41 E CB 0.248 29.968 29.700 0.034 0.000 0.926 41 E HN 0.600 nan 8.360 nan 0.000 0.459 42 D N 1.565 121.974 120.400 0.016 0.000 2.472 42 D HA -0.008 4.631 4.640 -0.002 0.000 0.237 42 D C 1.162 177.482 176.300 0.034 0.000 1.141 42 D CA 1.262 55.272 54.000 0.016 0.000 0.875 42 D CB 0.944 41.752 40.800 0.013 0.000 1.192 42 D HN 0.795 nan 8.370 nan 0.000 0.450 43 G N 2.240 111.055 108.800 0.024 0.000 2.189 43 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.267 43 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.267 43 G C 0.556 175.466 174.900 0.017 0.000 0.975 43 G CA 0.551 45.673 45.100 0.036 0.000 0.644 43 G HN 0.558 nan 8.290 nan 0.000 0.537 44 T N 3.044 117.595 114.554 -0.004 0.000 2.851 44 T HA 0.463 4.812 4.350 -0.002 0.000 0.298 44 T C -2.144 172.443 174.700 -0.187 0.000 0.977 44 T CA -0.443 61.610 62.100 -0.079 0.000 1.126 44 T CB 1.552 70.415 68.868 -0.008 0.000 0.916 44 T HN 0.085 nan 8.240 nan 0.000 0.529 45 P HA 0.120 nan 4.420 nan 0.000 0.271 45 P C 0.668 177.891 177.300 -0.128 0.000 1.226 45 P CA -0.217 62.697 63.100 -0.310 0.000 0.765 45 P CB 0.550 31.958 31.700 -0.487 0.000 0.835 46 V N 1.861 121.758 119.914 -0.029 0.000 3.612 46 V HA 0.430 4.549 4.120 -0.002 0.000 0.268 46 V C -0.008 176.156 176.094 0.116 0.000 1.365 46 V CA 0.231 62.587 62.300 0.094 0.000 1.044 46 V CB 0.029 31.954 31.823 0.170 0.000 0.820 46 V HN 0.284 nan 8.190 nan 0.000 0.444 47 L N 1.456 122.659 121.223 -0.034 0.000 2.526 47 L HA 0.921 5.260 4.340 -0.002 0.000 0.263 47 L C -0.740 176.055 176.870 -0.124 0.000 0.943 47 L CA -0.208 54.494 54.840 -0.230 0.000 0.859 47 L CB 1.730 43.502 42.059 -0.479 0.000 1.313 47 L HN 0.267 nan 8.230 nan 0.000 0.406 48 A N 5.733 128.437 122.820 -0.193 0.000 2.343 48 A HA 0.841 5.160 4.320 -0.002 0.000 0.316 48 A C -1.304 176.217 177.584 -0.105 0.000 1.104 48 A CA -0.427 51.544 52.037 -0.109 0.000 0.768 48 A CB 1.089 20.002 19.000 -0.144 0.000 1.213 48 A HN 0.800 nan 8.150 nan 0.000 0.456 49 I N 1.663 122.221 120.570 -0.020 0.000 2.647 49 I HA 0.655 4.823 4.170 -0.002 0.000 0.295 49 I C 0.494 176.638 176.117 0.045 0.000 1.078 49 I CA -0.684 60.598 61.300 -0.029 0.000 1.048 49 I CB 2.044 39.992 38.000 -0.088 0.000 1.239 49 I HN 0.739 nan 8.210 nan 0.000 0.421 50 G N 6.260 115.105 108.800 0.075 0.000 2.355 50 G HA2 0.473 4.432 3.960 -0.002 0.000 0.276 50 G HA3 0.473 4.432 3.960 -0.002 0.000 0.276 50 G C -0.120 174.930 174.900 0.251 0.000 1.198 50 G CA -0.347 44.844 45.100 0.152 0.000 0.876 50 G HN 0.601 nan 8.290 nan 0.000 0.478 51 V N 1.114 121.190 119.914 0.270 0.000 3.441 51 V HA 0.398 4.517 4.120 -0.002 0.000 0.300 51 V C 1.585 177.906 176.094 0.378 0.000 1.062 51 V CA -0.085 62.436 62.300 0.368 0.000 1.064 51 V CB 1.154 33.167 31.823 0.317 0.000 1.197 51 V HN 0.852 nan 8.190 nan 0.000 0.451 52 E N 0.957 121.401 120.200 0.407 0.000 2.136 52 E HA -0.270 4.079 4.350 -0.002 0.000 0.202 52 E C 2.052 178.667 176.600 0.024 0.000 1.019 52 E CA 2.275 58.715 56.400 0.067 0.000 0.819 52 E CB -0.217 29.553 29.700 0.118 0.000 0.739 52 E HN 1.035 nan 8.360 nan 0.000 0.458 53 S N -1.621 114.130 115.700 0.085 0.000 2.474 53 S HA 0.025 4.494 4.470 -0.002 0.000 0.235 53 S C 1.606 176.229 174.600 0.038 0.000 0.997 53 S CA 1.026 59.249 58.200 0.039 0.000 0.949 53 S CB 0.294 63.505 63.200 0.018 0.000 0.766 53 S HN 0.585 nan 8.310 nan 0.000 0.517 54 G N 0.325 109.174 108.800 0.081 0.000 2.218 54 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 54 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 54 G C -0.287 174.674 174.900 0.102 0.000 0.994 54 G CA 0.013 45.165 45.100 0.086 0.000 0.637 54 G HN 0.534 nan 8.290 nan 0.000 0.505 55 D N 0.886 121.352 120.400 0.111 0.000 2.371 55 D HA 0.652 5.291 4.640 -0.002 0.000 0.242 55 D C 0.677 177.114 176.300 0.228 0.000 1.218 55 D CA 0.984 55.075 54.000 0.152 0.000 0.945 55 D CB 1.234 42.102 40.800 0.114 0.000 1.137 55 D HN 0.827 nan 8.370 nan 0.000 0.464 56 A N 0.385 123.350 122.820 0.242 0.000 2.374 56 A HA 0.690 5.009 4.320 -0.002 0.000 0.317 56 A C -0.282 177.346 177.584 0.074 0.000 1.094 56 A CA -0.770 51.355 52.037 0.146 0.000 0.765 56 A CB 0.804 19.849 19.000 0.075 0.000 1.268 56 A HN 0.530 nan 8.150 nan 0.000 0.438 57 I N -0.600 119.941 120.570 -0.048 0.000 2.648 57 I HA 0.869 5.038 4.170 -0.002 0.000 0.304 57 I C -1.028 174.932 176.117 -0.260 0.000 1.009 57 I CA -1.053 60.080 61.300 -0.278 0.000 1.114 57 I CB 1.908 39.678 38.000 -0.384 0.000 1.293 57 I HN 0.256 nan 8.210 nan 0.000 0.449 58 V N 4.146 123.802 119.914 -0.429 0.000 2.680 58 V HA 0.544 4.663 4.120 -0.002 0.000 0.309 58 V C -0.696 175.083 176.094 -0.526 0.000 1.052 58 V CA -0.356 61.751 62.300 -0.321 0.000 0.908 58 V CB 1.660 33.341 31.823 -0.236 0.000 1.001 58 V HN 0.586 nan 8.190 nan 0.000 0.431 59 F N 1.912 121.757 119.950 -0.174 0.000 2.579 59 F HA 0.647 5.173 4.527 -0.002 0.000 0.324 59 F C 0.218 175.944 175.800 -0.123 0.000 1.058 59 F CA -0.911 57.003 58.000 -0.143 0.000 0.944 59 F CB 1.558 40.474 39.000 -0.139 0.000 1.245 59 F HN 0.675 nan 8.300 nan 0.000 0.477 60 D N -0.089 120.369 120.400 0.097 0.000 2.529 60 D HA 0.204 4.843 4.640 -0.002 0.000 0.273 60 D C 0.694 177.033 176.300 0.066 0.000 1.197 60 D CA -0.730 53.291 54.000 0.034 0.000 1.070 60 D CB 0.483 41.282 40.800 -0.002 0.000 1.134 60 D HN 0.621 nan 8.370 nan 0.000 0.590 61 K N -0.440 119.983 120.400 0.038 0.000 2.281 61 K HA -0.154 4.164 4.320 -0.002 0.000 0.203 61 K C 0.481 177.093 176.600 0.020 0.000 1.046 61 K CA 1.301 57.608 56.287 0.033 0.000 0.938 61 K CB -0.663 31.838 32.500 0.002 0.000 0.737 61 K HN 0.334 nan 8.250 nan 0.000 0.458 62 N N 0.642 119.356 118.700 0.023 0.000 2.313 62 N HA 0.211 4.950 4.740 -0.002 0.000 0.207 62 N C -0.431 175.098 175.510 0.032 0.000 1.141 62 N CA 0.333 53.392 53.050 0.015 0.000 0.830 62 N CB 0.850 39.343 38.487 0.010 0.000 1.008 62 N HN 0.364 nan 8.380 nan 0.000 0.481 63 A N 0.133 122.988 122.820 0.059 0.000 2.872 63 A HA -0.199 4.120 4.320 -0.002 0.000 0.273 63 A C -0.168 177.552 177.584 0.227 0.000 1.442 63 A CA 0.773 52.860 52.037 0.084 0.000 0.801 63 A CB -1.375 17.606 19.000 -0.030 0.000 1.031 63 A HN 0.271 nan 8.150 nan 0.000 0.582 64 Q N -0.194 119.720 119.800 0.190 0.000 2.282 64 Q HA 0.439 4.778 4.340 -0.002 0.000 0.260 64 Q C 0.319 176.336 176.000 0.028 0.000 0.964 64 Q CA -0.506 55.367 55.803 0.118 0.000 0.880 64 Q CB 1.198 29.958 28.738 0.037 0.000 1.286 64 Q HN 0.601 nan 8.270 nan 0.000 0.445 65 R N 1.779 122.190 120.500 -0.149 0.000 2.489 65 R HA 0.241 4.580 4.340 -0.002 0.000 0.287 65 R C 0.015 176.139 176.300 -0.292 0.000 1.053 65 R CA 0.072 55.883 56.100 -0.480 0.000 1.036 65 R CB 0.362 30.342 30.300 -0.534 0.000 0.966 65 R HN 0.494 nan 8.270 nan 0.000 0.432 66 I N 4.518 124.899 120.570 -0.315 0.000 2.312 66 I HA -0.005 4.163 4.170 -0.002 0.000 0.291 66 I C 1.530 177.535 176.117 -0.186 0.000 1.031 66 I CA -0.257 60.931 61.300 -0.188 0.000 1.293 66 I CB 1.537 39.431 38.000 -0.176 0.000 1.403 66 I HN 0.550 nan 8.210 nan 0.000 0.484 67 V N 3.395 123.236 119.914 -0.123 0.000 2.599 67 V HA 0.357 4.476 4.120 -0.002 0.000 0.245 67 V C 0.851 176.923 176.094 -0.036 0.000 1.046 67 V CA 0.553 62.789 62.300 -0.106 0.000 1.065 67 V CB -0.179 31.593 31.823 -0.084 0.000 0.703 67 V HN 0.679 nan 8.190 nan 0.000 0.464 68 A N -0.577 122.248 122.820 0.008 0.000 2.375 68 A HA 0.768 5.087 4.320 -0.002 0.000 0.295 68 A C -1.565 176.095 177.584 0.126 0.000 1.066 68 A CA -0.435 51.632 52.037 0.049 0.000 0.722 68 A CB 1.204 20.219 19.000 0.025 0.000 1.206 68 A HN 0.571 nan 8.150 nan 0.000 0.435 69 Y N 2.178 122.462 120.300 -0.028 0.000 2.330 69 Y HA 0.432 4.981 4.550 -0.002 0.000 0.324 69 Y C -0.259 175.634 175.900 -0.012 0.000 1.093 69 Y CA -0.453 57.633 58.100 -0.022 0.000 1.103 69 Y CB 1.454 39.896 38.460 -0.030 0.000 1.183 69 Y HN 0.673 nan 8.280 nan 0.000 0.433 70 K N 4.303 124.516 120.400 -0.313 0.000 2.326 70 K HA 0.049 4.368 4.320 -0.002 0.000 0.275 70 K C -0.091 176.359 176.600 -0.250 0.000 1.018 70 K CA -0.368 55.787 56.287 -0.220 0.000 0.962 70 K CB 0.724 33.111 32.500 -0.189 0.000 0.953 70 K HN 0.736 nan 8.250 nan 0.000 0.475 71 E N 2.761 122.911 120.200 -0.083 0.000 2.975 71 E HA -0.202 4.147 4.350 -0.002 0.000 0.269 71 E C -0.664 175.902 176.600 -0.056 0.000 0.905 71 E CA 1.054 57.440 56.400 -0.024 0.000 0.967 71 E CB 0.450 30.147 29.700 -0.005 0.000 0.925 71 E HN 0.215 nan 8.360 nan 0.000 0.507 72 K N 2.751 123.164 120.400 0.022 0.000 2.565 72 K HA 0.243 4.562 4.320 -0.002 0.000 0.251 72 K C -1.704 174.945 176.600 0.082 0.000 0.956 72 K CA -0.582 55.724 56.287 0.032 0.000 0.809 72 K CB 1.914 34.437 32.500 0.038 0.000 1.267 72 K HN 0.462 nan 8.250 nan 0.000 0.438 73 S N 1.103 116.836 115.700 0.055 0.000 2.621 73 S HA 0.709 5.178 4.470 -0.002 0.000 0.302 73 S C -0.895 173.739 174.600 0.057 0.000 1.093 73 S CA -0.702 57.533 58.200 0.059 0.000 1.017 73 S CB 2.032 65.258 63.200 0.043 0.000 1.077 73 S HN 0.314 nan 8.310 nan 0.000 0.517 74 V N 2.105 122.054 119.914 0.059 0.000 2.612 74 V HA 0.382 4.501 4.120 -0.002 0.000 0.301 74 V C -0.415 175.705 176.094 0.044 0.000 1.059 74 V CA -0.870 61.461 62.300 0.052 0.000 0.886 74 V CB 1.804 33.664 31.823 0.062 0.000 1.007 74 V HN 0.827 nan 8.190 nan 0.000 0.426 75 K N 3.779 124.198 120.400 0.031 0.000 2.297 75 K HA 0.732 5.051 4.320 -0.002 0.000 0.286 75 K C 0.323 176.935 176.600 0.020 0.000 1.053 75 K CA -0.028 56.273 56.287 0.023 0.000 0.940 75 K CB 1.239 33.748 32.500 0.015 0.000 1.019 75 K HN 0.878 nan 8.250 nan 0.000 0.475 76 A N 3.313 126.142 122.820 0.015 0.000 2.250 76 A HA 0.113 4.432 4.320 -0.002 0.000 0.283 76 A C 1.054 178.634 177.584 -0.006 0.000 1.206 76 A CA -0.159 51.882 52.037 0.008 0.000 0.840 76 A CB 0.339 19.340 19.000 0.002 0.000 1.220 76 A HN 1.031 nan 8.150 nan 0.000 0.505 77 E N -0.412 119.779 120.200 -0.014 0.000 2.031 77 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 77 E C 1.049 177.625 176.600 -0.040 0.000 0.994 77 E CA 1.570 57.956 56.400 -0.022 0.000 0.800 77 E CB -0.163 29.524 29.700 -0.021 0.000 0.752 77 E HN 0.782 nan 8.360 nan 0.000 0.447 78 D N -1.220 119.138 120.400 -0.070 0.000 2.392 78 D HA -0.054 4.584 4.640 -0.002 0.000 0.228 78 D C 1.238 177.511 176.300 -0.045 0.000 1.003 78 D CA 1.078 55.033 54.000 -0.075 0.000 0.917 78 D CB 0.053 40.785 40.800 -0.114 0.000 0.890 78 D HN 0.431 nan 8.370 nan 0.000 0.532 79 G N -0.131 108.651 108.800 -0.030 0.000 2.234 79 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.235 79 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.235 79 G C 0.469 175.363 174.900 -0.011 0.000 0.997 79 G CA 0.405 45.495 45.100 -0.017 0.000 0.623 79 G HN 0.888 nan 8.290 nan 0.000 0.514 80 S N -0.504 115.186 115.700 -0.016 0.000 2.576 80 S HA 0.560 5.029 4.470 -0.002 0.000 0.272 80 S C 0.184 174.789 174.600 0.008 0.000 1.352 80 S CA 0.223 58.419 58.200 -0.007 0.000 1.021 80 S CB 2.128 65.319 63.200 -0.015 0.000 0.887 80 S HN 1.166 nan 8.310 nan 0.000 0.542 81 V N 1.720 121.645 119.914 0.018 0.000 2.495 81 V HA 0.579 4.698 4.120 -0.002 0.000 0.298 81 V C 0.134 176.258 176.094 0.050 0.000 1.031 81 V CA -0.680 61.639 62.300 0.032 0.000 0.871 81 V CB 1.719 33.559 31.823 0.029 0.000 0.988 81 V HN 1.006 nan 8.190 nan 0.000 0.432 82 S N 3.940 119.680 115.700 0.067 0.000 2.462 82 S HA 0.760 5.229 4.470 -0.002 0.000 0.294 82 S C -0.772 173.887 174.600 0.098 0.000 1.144 82 S CA -0.426 57.835 58.200 0.101 0.000 1.088 82 S CB 1.147 64.421 63.200 0.124 0.000 1.009 82 S HN 0.500 nan 8.310 nan 0.000 0.484 83 V N 5.175 125.153 119.914 0.107 0.000 2.656 83 V HA 0.663 4.782 4.120 -0.002 0.000 0.307 83 V C -0.755 175.400 176.094 0.101 0.000 1.051 83 V CA -0.688 61.670 62.300 0.096 0.000 0.893 83 V CB 1.911 33.781 31.823 0.078 0.000 0.999 83 V HN 0.708 nan 8.190 nan 0.000 0.426 84 V N 4.112 124.101 119.914 0.124 0.000 2.577 84 V HA 0.613 4.732 4.120 -0.002 0.000 0.303 84 V C -0.616 175.611 176.094 0.221 0.000 1.042 84 V CA -0.420 61.957 62.300 0.128 0.000 0.872 84 V CB 1.711 33.586 31.823 0.087 0.000 0.998 84 V HN 0.957 nan 8.190 nan 0.000 0.423 85 Q N 3.275 123.175 119.800 0.166 0.000 2.284 85 Q HA 0.726 5.065 4.340 -0.002 0.000 0.269 85 Q C -2.312 173.770 176.000 0.137 0.000 1.026 85 Q CA -0.425 55.485 55.803 0.179 0.000 0.831 85 Q CB 2.804 31.600 28.738 0.097 0.000 1.322 85 Q HN 0.578 nan 8.270 nan 0.000 0.419 86 V N 2.941 122.952 119.914 0.162 0.000 2.531 86 V HA 0.549 4.668 4.120 -0.002 0.000 0.301 86 V C -0.792 175.351 176.094 0.082 0.000 1.034 86 V CA -0.649 61.707 62.300 0.093 0.000 0.865 86 V CB 1.810 33.662 31.823 0.048 0.000 0.995 86 V HN 0.801 nan 8.190 nan 0.000 0.424 87 E N 2.740 122.986 120.200 0.078 0.000 2.292 87 E HA 0.454 4.803 4.350 -0.002 0.000 0.272 87 E C -0.358 176.302 176.600 0.100 0.000 0.881 87 E CA -0.741 55.702 56.400 0.072 0.000 0.754 87 E CB 1.312 31.052 29.700 0.067 0.000 1.201 87 E HN 0.765 nan 8.360 nan 0.000 0.425 88 N N 2.263 121.008 118.700 0.075 0.000 2.710 88 N HA -0.263 4.476 4.740 -0.002 0.000 0.249 88 N C 0.499 176.077 175.510 0.114 0.000 1.059 88 N CA 1.281 54.391 53.050 0.099 0.000 0.720 88 N CB -1.020 37.546 38.487 0.133 0.000 0.983 88 N HN 0.886 nan 8.380 nan 0.000 0.544 89 G N -2.857 105.927 108.800 -0.028 0.000 2.162 89 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.260 89 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.260 89 G C -0.083 174.510 174.900 -0.513 0.000 0.976 89 G CA 0.443 45.386 45.100 -0.262 0.000 0.655 89 G HN 0.434 nan 8.290 nan 0.000 0.533 90 F N -0.605 119.317 119.950 -0.047 0.000 2.551 90 F HA 0.644 5.170 4.527 -0.002 0.000 0.316 90 F C 0.559 176.342 175.800 -0.029 0.000 1.089 90 F CA -1.097 56.879 58.000 -0.040 0.000 0.915 90 F CB 1.778 40.767 39.000 -0.019 0.000 1.186 90 F HN 0.060 nan 8.300 nan 0.000 0.456 91 M N 3.543 123.228 119.600 0.142 0.000 2.303 91 M HA 0.043 4.522 4.480 -0.002 0.000 0.350 91 M C 0.709 177.069 176.300 0.100 0.000 1.518 91 M CA 0.208 55.556 55.300 0.079 0.000 1.070 91 M CB 0.720 33.344 32.600 0.041 0.000 1.910 91 M HN 0.710 nan 8.290 nan 0.000 0.458 92 K N 3.600 124.049 120.400 0.082 0.000 2.214 92 K HA 0.183 4.502 4.320 -0.002 0.000 0.201 92 K C -0.324 176.313 176.600 0.061 0.000 1.049 92 K CA 1.306 57.635 56.287 0.070 0.000 0.978 92 K CB 0.644 33.183 32.500 0.064 0.000 0.842 92 K HN 0.778 nan 8.250 nan 0.000 0.474 93 Q N -1.036 118.802 119.800 0.063 0.000 2.359 93 Q HA 0.573 4.912 4.340 -0.002 0.000 0.274 93 Q C -0.801 175.234 176.000 0.058 0.000 1.074 93 Q CA -0.542 55.299 55.803 0.063 0.000 0.810 93 Q CB 2.410 31.187 28.738 0.065 0.000 1.342 93 Q HN 0.350 nan 8.270 nan 0.000 0.427 94 G N 1.194 110.033 108.800 0.066 0.000 2.302 94 G HA2 0.029 3.988 3.960 -0.002 0.000 0.276 94 G HA3 0.029 3.988 3.960 -0.002 0.000 0.276 94 G C -1.710 173.242 174.900 0.087 0.000 1.316 94 G CA -0.672 44.456 45.100 0.046 0.000 0.988 94 G HN 0.815 nan 8.290 nan 0.000 0.479 95 H N -0.685 118.408 119.070 0.039 0.000 2.977 95 H HA 0.729 5.284 4.556 -0.002 0.000 0.350 95 H C -0.474 174.868 175.328 0.024 0.000 1.238 95 H CA -0.928 55.143 56.048 0.038 0.000 1.124 95 H CB 1.156 30.945 29.762 0.045 0.000 1.866 95 H HN 0.688 nan 8.280 nan 0.000 0.550 96 R N 0.188 120.773 120.500 0.141 0.000 2.490 96 R HA 0.480 4.819 4.340 -0.002 0.000 0.278 96 R C 0.257 176.627 176.300 0.116 0.000 1.069 96 R CA 0.504 56.634 56.100 0.050 0.000 1.080 96 R CB 0.954 31.293 30.300 0.064 0.000 1.030 96 R HN 1.007 nan 8.270 nan 0.000 0.491 97 G N 1.560 110.324 108.800 -0.060 0.000 2.409 97 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.421 97 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.421 97 G C -1.514 173.271 174.900 -0.191 0.000 1.259 97 G CA -0.996 44.051 45.100 -0.087 0.000 1.011 97 G HN 0.561 nan 8.290 nan 0.000 0.497 98 W N 0.525 121.886 121.300 0.102 0.000 2.308 98 W HA 0.515 5.174 4.660 -0.002 0.000 0.324 98 W C 1.618 178.183 176.519 0.075 0.000 1.387 98 W CA -0.386 57.000 57.345 0.069 0.000 1.250 98 W CB 0.466 29.977 29.460 0.085 0.000 1.257 98 W HN 0.405 nan 8.180 nan 0.000 0.554 99 L N 4.717 126.054 121.223 0.189 0.000 2.592 99 L HA 0.108 4.447 4.340 -0.002 0.000 0.227 99 L C 0.360 177.315 176.870 0.141 0.000 1.127 99 L CA -0.049 54.830 54.840 0.065 0.000 0.884 99 L CB -0.762 41.253 42.059 -0.073 0.000 1.065 99 L HN 0.273 nan 8.230 nan 0.000 0.457 100 V N -5.042 114.995 119.914 0.205 0.000 3.001 100 V HA 0.487 4.606 4.120 -0.002 0.000 0.314 100 V C -0.925 175.250 176.094 0.135 0.000 1.099 100 V CA -1.126 61.255 62.300 0.134 0.000 0.989 100 V CB 2.387 34.258 31.823 0.081 0.000 1.040 100 V HN -0.134 nan 8.190 nan 0.000 0.434 101 D N 1.451 121.900 120.400 0.082 0.000 2.325 101 D HA 0.419 5.058 4.640 -0.002 0.000 0.251 101 D C 0.538 176.835 176.300 -0.004 0.000 1.196 101 D CA 0.092 54.133 54.000 0.067 0.000 0.866 101 D CB 1.152 41.992 40.800 0.068 0.000 1.101 101 D HN 0.613 nan 8.370 nan 0.000 0.476 102 L N 2.489 123.697 121.223 -0.025 0.000 2.500 102 L HA 0.072 4.411 4.340 -0.002 0.000 0.219 102 L C 2.197 179.053 176.870 -0.022 0.000 1.057 102 L CA 0.557 55.334 54.840 -0.105 0.000 0.854 102 L CB -0.172 41.742 42.059 -0.243 0.000 1.078 102 L HN 0.489 nan 8.230 nan 0.000 0.480 103 T N -2.828 111.776 114.554 0.083 0.000 2.904 103 T HA 0.420 4.769 4.350 -0.002 0.000 0.243 103 T C 1.304 176.049 174.700 0.074 0.000 1.024 103 T CA 0.694 62.880 62.100 0.144 0.000 1.158 103 T CB 0.220 69.267 68.868 0.298 0.000 0.867 103 T HN 0.395 nan 8.240 nan 0.000 0.429 104 G N 1.339 110.203 108.800 0.107 0.000 2.503 104 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.235 104 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.235 104 G C 0.478 175.466 174.900 0.146 0.000 1.179 104 G CA 0.213 45.376 45.100 0.105 0.000 0.944 104 G HN 0.443 nan 8.290 nan 0.000 0.580 105 E N -0.188 120.078 120.200 0.111 0.000 2.418 105 E HA 0.058 4.407 4.350 -0.002 0.000 0.197 105 E C 1.013 177.599 176.600 -0.024 0.000 1.026 105 E CA 0.172 56.606 56.400 0.057 0.000 0.862 105 E CB 0.040 29.785 29.700 0.076 0.000 0.799 105 E HN 0.227 nan 8.360 nan 0.000 0.518 106 L N 2.072 123.328 121.223 0.055 0.000 2.387 106 L HA 0.098 4.437 4.340 -0.002 0.000 0.267 106 L C -0.272 176.710 176.870 0.186 0.000 1.197 106 L CA -0.249 54.661 54.840 0.117 0.000 1.070 106 L CB 0.076 42.229 42.059 0.156 0.000 1.349 106 L HN -0.217 nan 8.230 nan 0.000 0.422 107 V N 0.566 120.527 119.914 0.079 0.000 3.096 107 V HA 0.939 5.058 4.120 -0.002 0.000 0.319 107 V C 0.956 177.082 176.094 0.052 0.000 1.103 107 V CA -0.305 62.050 62.300 0.091 0.000 1.016 107 V CB 1.140 33.006 31.823 0.072 0.000 1.090 107 V HN 0.750 nan 8.190 nan 0.000 0.449 108 G N 0.018 108.842 108.800 0.039 0.000 2.176 108 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.252 108 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.252 108 G C 0.119 174.996 174.900 -0.039 0.000 1.024 108 G CA 0.203 45.307 45.100 0.007 0.000 0.755 108 G HN 1.123 nan 8.290 nan 0.000 0.507 109 C N -0.284 118.961 119.300 -0.092 0.000 2.349 109 C HA 0.821 5.280 4.460 -0.002 0.000 0.361 109 C C 0.995 175.845 174.990 -0.235 0.000 1.189 109 C CA -0.206 58.710 59.018 -0.171 0.000 2.155 109 C CB 1.960 29.529 27.740 -0.285 0.000 2.336 109 C HN 0.493 nan 8.230 nan 0.000 0.540 110 S N 1.900 117.481 115.700 -0.199 0.000 2.060 110 S HA 0.271 4.740 4.470 -0.002 0.000 0.156 110 S C -2.735 171.796 174.600 -0.114 0.000 1.690 110 S CA -0.427 57.682 58.200 -0.151 0.000 1.238 110 S CB 0.131 63.267 63.200 -0.106 0.000 1.150 110 S HN 0.582 nan 8.310 nan 0.000 0.437 111 P HA -0.049 nan 4.420 nan 0.000 0.260 111 P C 0.191 177.423 177.300 -0.113 0.000 1.185 111 P CA 0.068 62.978 63.100 -0.317 0.000 0.763 111 P CB 0.332 31.565 31.700 -0.778 0.000 0.776 112 V N 5.796 125.644 119.914 -0.110 0.000 2.539 112 V HA -0.083 4.036 4.120 -0.002 0.000 0.300 112 V C 1.301 177.367 176.094 -0.047 0.000 1.019 112 V CA 0.771 62.964 62.300 -0.179 0.000 1.160 112 V CB 0.595 32.199 31.823 -0.364 0.000 0.901 112 V HN 0.422 nan 8.190 nan 0.000 0.481 113 V N 6.427 126.336 119.914 -0.008 0.000 2.992 113 V HA 0.608 4.726 4.120 -0.002 0.000 0.250 113 V C 0.780 176.878 176.094 0.007 0.000 1.090 113 V CA 1.304 63.610 62.300 0.011 0.000 1.101 113 V CB 0.251 32.076 31.823 0.003 0.000 0.743 113 V HN 1.330 nan 8.190 nan 0.000 0.468 114 A N -0.395 122.447 122.820 0.038 0.000 2.544 114 A HA 0.665 4.984 4.320 -0.002 0.000 0.291 114 A C -1.179 176.488 177.584 0.139 0.000 1.055 114 A CA -0.366 51.705 52.037 0.058 0.000 0.651 114 A CB 1.127 20.137 19.000 0.018 0.000 1.296 114 A HN 0.260 nan 8.150 nan 0.000 0.431 115 E N -0.136 120.150 120.200 0.144 0.000 2.234 115 E HA 0.715 5.064 4.350 -0.002 0.000 0.266 115 E C -1.928 174.840 176.600 0.280 0.000 0.877 115 E CA -0.450 56.061 56.400 0.184 0.000 0.758 115 E CB 1.512 31.244 29.700 0.054 0.000 1.170 115 E HN 1.016 nan 8.360 nan 0.000 0.415 116 F N 3.214 123.268 119.950 0.173 0.000 2.622 116 F HA 0.470 4.995 4.527 -0.002 0.000 0.318 116 F C 0.393 176.276 175.800 0.138 0.000 1.135 116 F CA 0.268 58.333 58.000 0.109 0.000 1.015 116 F CB 1.907 40.919 39.000 0.021 0.000 1.275 116 F HN 0.634 nan 8.300 nan 0.000 0.457 117 G N 3.066 111.430 108.800 -0.726 0.000 2.258 117 G HA2 0.131 4.090 3.960 -0.002 0.000 0.274 117 G HA3 0.131 4.090 3.960 -0.002 0.000 0.274 117 G C 1.132 175.812 174.900 -0.366 0.000 1.021 117 G CA 0.957 45.722 45.100 -0.559 0.000 0.798 117 G HN 2.431 nan 8.290 nan 0.000 0.507 118 G N -1.759 106.853 108.800 -0.313 0.000 2.143 118 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.249 118 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.249 118 G C 0.058 174.632 174.900 -0.543 0.000 0.981 118 G CA 0.819 45.684 45.100 -0.392 0.000 0.665 118 G HN 1.429 nan 8.290 nan 0.000 0.528 119 H N -0.457 118.546 119.070 -0.113 0.000 2.637 119 H HA 0.501 5.056 4.556 -0.002 0.000 0.363 119 H C 0.334 175.573 175.328 -0.149 0.000 1.131 119 H CA -0.691 55.211 56.048 -0.243 0.000 1.183 119 H CB 1.287 30.673 29.762 -0.627 0.000 1.637 119 H HN 0.242 nan 8.280 nan 0.000 0.531 120 R N 1.688 122.135 120.500 -0.089 0.000 2.404 120 R HA 0.348 4.687 4.340 -0.002 0.000 0.291 120 R C -0.858 175.324 176.300 -0.197 0.000 1.025 120 R CA -0.448 55.562 56.100 -0.149 0.000 0.991 120 R CB 0.943 30.962 30.300 -0.468 0.000 1.053 120 R HN 0.465 nan 8.270 nan 0.000 0.479 121 Y N 0.024 120.350 120.300 0.043 0.000 2.446 121 Y HA 0.462 5.011 4.550 -0.002 0.000 0.345 121 Y C 0.277 176.241 175.900 0.108 0.000 0.984 121 Y CA -0.776 57.401 58.100 0.127 0.000 1.058 121 Y CB 2.098 40.602 38.460 0.073 0.000 1.220 121 Y HN 0.632 nan 8.280 nan 0.000 0.455 122 A N 1.565 124.564 122.820 0.297 0.000 2.286 122 A HA 0.637 4.955 4.320 -0.002 0.000 0.286 122 A C 0.156 177.796 177.584 0.093 0.000 1.097 122 A CA -0.378 51.784 52.037 0.208 0.000 0.821 122 A CB 0.208 19.306 19.000 0.164 0.000 1.076 122 A HN 0.787 nan 8.150 nan 0.000 0.490 123 S N 0.286 115.998 115.700 0.020 0.000 2.632 123 S HA 0.800 5.269 4.470 -0.002 0.000 0.267 123 S C 0.805 175.394 174.600 -0.018 0.000 1.193 123 S CA 0.143 58.336 58.200 -0.012 0.000 1.003 123 S CB 0.302 63.471 63.200 -0.053 0.000 1.073 123 S HN 2.698 nan 8.310 nan 0.000 0.553 124 G N -0.086 108.708 108.800 -0.011 0.000 2.512 124 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.210 124 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.210 124 G C -0.631 174.271 174.900 0.003 0.000 1.295 124 G CA -0.140 44.958 45.100 -0.004 0.000 0.934 124 G HN 1.091 nan 8.290 nan 0.000 0.554 125 M N 0.258 119.857 119.600 -0.000 0.000 2.300 125 M HA 0.660 5.139 4.480 -0.002 0.000 0.348 125 M C -0.486 175.813 176.300 -0.002 0.000 1.151 125 M CA -0.791 54.508 55.300 -0.001 0.000 1.046 125 M CB 1.610 34.211 32.600 0.002 0.000 1.647 125 M HN 0.596 nan 8.290 nan 0.000 0.451 126 V N 6.747 126.657 119.914 -0.007 0.000 2.378 126 V HA 0.456 4.575 4.120 -0.002 0.000 0.288 126 V C -0.199 175.891 176.094 -0.007 0.000 1.016 126 V CA -0.605 61.691 62.300 -0.007 0.000 0.840 126 V CB 1.367 33.179 31.823 -0.017 0.000 0.994 126 V HN 0.782 nan 8.190 nan 0.000 0.431 127 I N 4.909 125.483 120.570 0.007 0.000 2.336 127 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 127 I C -0.530 175.606 176.117 0.031 0.000 0.991 127 I CA -0.642 60.670 61.300 0.021 0.000 1.227 127 I CB 2.077 40.096 38.000 0.033 0.000 1.366 127 I HN 0.296 nan 8.210 nan 0.000 0.466 128 V N 6.054 125.987 119.914 0.032 0.000 2.347 128 V HA 0.492 4.611 4.120 -0.002 0.000 0.280 128 V C 0.107 176.284 176.094 0.139 0.000 1.021 128 V CA -0.059 62.280 62.300 0.065 0.000 0.847 128 V CB 1.410 33.205 31.823 -0.046 0.000 0.990 128 V HN 0.883 nan 8.190 nan 0.000 0.444 129 T N 2.782 117.463 114.554 0.212 0.000 2.626 129 T HA 0.861 5.210 4.350 -0.002 0.000 0.299 129 T C -0.335 174.463 174.700 0.163 0.000 1.181 129 T CA 0.398 62.601 62.100 0.171 0.000 1.053 129 T CB 1.577 70.504 68.868 0.098 0.000 1.566 129 T HN 1.740 nan 8.240 nan 0.000 0.486 130 G N 0.846 109.688 108.800 0.070 0.000 2.392 130 G HA2 0.206 4.165 3.960 -0.002 0.000 0.677 130 G HA3 0.206 4.165 3.960 -0.002 0.000 0.677 130 G C -1.521 173.365 174.900 -0.023 0.000 1.334 130 G CA -0.518 44.578 45.100 -0.007 0.000 0.961 130 G HN 0.729 nan 8.290 nan 0.000 0.616 131 K N -0.389 119.977 120.400 -0.057 0.000 2.393 131 K HA 0.831 5.150 4.320 -0.002 0.000 0.241 131 K C 0.659 177.210 176.600 -0.082 0.000 1.055 131 K CA 0.100 56.358 56.287 -0.047 0.000 0.951 131 K CB 1.583 34.062 32.500 -0.036 0.000 1.285 131 K HN 2.360 nan 8.250 nan 0.000 0.500 132 G N 0.464 109.229 108.800 -0.058 0.000 2.610 132 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.304 132 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.304 132 G C -0.171 174.701 174.900 -0.048 0.000 1.309 132 G CA -0.467 44.592 45.100 -0.069 0.000 0.906 132 G HN 0.583 nan 8.290 nan 0.000 0.521 133 N N 0.038 118.712 118.700 -0.043 0.000 2.446 133 N HA 0.072 4.811 4.740 -0.002 0.000 0.179 133 N C 1.149 176.681 175.510 0.036 0.000 1.054 133 N CA 0.995 54.044 53.050 -0.003 0.000 0.905 133 N CB 0.053 38.542 38.487 0.004 0.000 0.973 133 N HN 0.540 nan 8.380 nan 0.000 0.448 134 S N 0.635 116.323 115.700 -0.020 0.000 2.515 134 S HA 0.233 4.702 4.470 -0.002 0.000 0.285 134 S C 0.878 175.643 174.600 0.275 0.000 1.265 134 S CA -0.555 57.694 58.200 0.082 0.000 1.079 134 S CB 0.617 63.650 63.200 -0.279 0.000 0.877 134 S HN 0.279 nan 8.310 nan 0.000 0.493 135 G N 2.713 111.753 108.800 0.401 0.000 2.380 135 G HA2 0.191 4.150 3.960 -0.002 0.000 0.262 135 G HA3 0.191 4.150 3.960 -0.002 0.000 0.262 135 G C 0.595 175.741 174.900 0.411 0.000 1.243 135 G CA -0.623 44.694 45.100 0.362 0.000 0.865 135 G HN 0.721 nan 8.290 nan 0.000 0.513 136 K N 1.510 122.100 120.400 0.317 0.000 2.044 136 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 136 K C 2.702 179.343 176.600 0.069 0.000 1.049 136 K CA 1.413 57.822 56.287 0.204 0.000 0.945 136 K CB -0.191 32.431 32.500 0.203 0.000 0.724 136 K HN 0.456 nan 8.250 nan 0.000 0.440 137 T N 1.970 116.596 114.554 0.120 0.000 2.665 137 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 137 T C -1.056 173.745 174.700 0.168 0.000 1.035 137 T CA 1.455 63.642 62.100 0.146 0.000 1.151 137 T CB -0.883 68.089 68.868 0.173 0.000 0.862 137 T HN 0.100 nan 8.240 nan 0.000 0.438 138 P HA 0.004 nan 4.420 nan 0.000 0.218 138 P C 1.656 178.937 177.300 -0.032 0.000 1.149 138 P CA 0.480 63.656 63.100 0.128 0.000 0.817 138 P CB -0.108 31.743 31.700 0.251 0.000 0.785 139 L N 0.390 121.524 121.223 -0.148 0.000 2.027 139 L HA -0.090 4.249 4.340 -0.002 0.000 0.206 139 L C 2.141 178.786 176.870 -0.375 0.000 1.074 139 L CA 2.071 56.663 54.840 -0.413 0.000 0.745 139 L CB -1.179 40.365 42.059 -0.858 0.000 0.898 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.655 117.086 119.914 -0.289 0.000 2.407 140 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 140 V C 2.511 178.350 176.094 -0.425 0.000 1.055 140 V CA 1.571 63.672 62.300 -0.331 0.000 1.049 140 V CB -1.241 30.423 31.823 -0.266 0.000 0.662 140 V HN 0.464 nan 8.190 nan 0.000 0.455 141 H N 0.868 119.788 119.070 -0.250 0.000 2.389 141 H HA 0.132 4.687 4.556 -0.002 0.000 0.299 141 H C 2.505 177.577 175.328 -0.425 0.000 1.081 141 H CA 1.817 57.684 56.048 -0.302 0.000 1.345 141 H CB -0.097 29.638 29.762 -0.045 0.000 1.393 141 H HN 0.593 nan 8.280 nan 0.000 0.520 142 A N 0.929 123.611 122.820 -0.229 0.000 1.930 142 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 142 A C 2.609 179.925 177.584 -0.446 0.000 1.175 142 A CA 0.615 52.481 52.037 -0.285 0.000 0.627 142 A CB -0.668 18.180 19.000 -0.253 0.000 0.815 142 A HN 0.278 nan 8.150 nan 0.000 0.443 143 L N -0.827 120.099 121.223 -0.495 0.000 2.072 143 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 143 L C 2.715 179.217 176.870 -0.613 0.000 1.079 143 L CA 1.145 55.646 54.840 -0.565 0.000 0.752 143 L CB -0.620 41.149 42.059 -0.483 0.000 0.906 143 L HN 0.496 nan 8.230 nan 0.000 0.436 144 G N -0.933 107.443 108.800 -0.707 0.000 2.422 144 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 144 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 144 G C 1.492 175.924 174.900 -0.779 0.000 1.146 144 G CA 0.502 45.069 45.100 -0.889 0.000 0.769 144 G HN 0.290 nan 8.290 nan 0.000 0.547 145 E N 1.031 120.806 120.200 -0.709 0.000 2.072 145 E HA -0.015 4.333 4.350 -0.002 0.000 0.190 145 E C 2.841 179.268 176.600 -0.289 0.000 0.982 145 E CA 1.053 57.309 56.400 -0.240 0.000 0.803 145 E CB -0.322 29.328 29.700 -0.082 0.000 0.755 145 E HN 0.267 nan 8.360 nan 0.000 0.453 146 A N 1.411 123.917 122.820 -0.524 0.000 1.877 146 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 146 A C 2.426 179.649 177.584 -0.602 0.000 1.186 146 A CA 1.330 52.869 52.037 -0.831 0.000 0.620 146 A CB -0.697 17.245 19.000 -1.764 0.000 0.822 146 A HN 0.303 nan 8.150 nan 0.000 0.443 147 L N -0.851 120.050 121.223 -0.537 0.000 2.240 147 L HA -0.019 4.320 4.340 -0.002 0.000 0.211 147 L C 2.728 179.480 176.870 -0.197 0.000 1.106 147 L CA 0.709 55.344 54.840 -0.342 0.000 0.793 147 L CB -0.812 41.029 42.059 -0.363 0.000 0.927 147 L HN 0.485 nan 8.230 nan 0.000 0.446 148 G N -0.200 108.491 108.800 -0.181 0.000 2.422 148 G HA2 0.046 4.005 3.960 -0.002 0.000 0.218 148 G HA3 0.046 4.005 3.960 -0.002 0.000 0.218 148 G C 1.305 176.176 174.900 -0.048 0.000 1.146 148 G CA 0.876 45.929 45.100 -0.078 0.000 0.769 148 G HN 0.518 nan 8.290 nan 0.000 0.547 149 G N 0.584 109.355 108.800 -0.048 0.000 2.686 149 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.329 149 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.329 149 G C 1.270 176.181 174.900 0.017 0.000 1.187 149 G CA 1.084 46.187 45.100 0.005 0.000 0.965 149 G HN 0.534 nan 8.290 nan 0.000 0.549 150 K N 1.472 121.883 120.400 0.018 0.000 2.366 150 K HA 0.123 4.442 4.320 -0.002 0.000 0.198 150 K C 0.100 176.711 176.600 0.018 0.000 1.044 150 K CA 0.874 57.174 56.287 0.021 0.000 0.973 150 K CB 0.043 32.558 32.500 0.024 0.000 0.767 150 K HN 0.482 nan 8.250 nan 0.000 0.475 151 D N 1.243 121.650 120.400 0.012 0.000 2.229 151 D HA 0.153 4.792 4.640 -0.002 0.000 0.249 151 D C -0.228 176.082 176.300 0.015 0.000 1.027 151 D CA -0.304 53.705 54.000 0.015 0.000 0.923 151 D CB 1.266 42.072 40.800 0.009 0.000 1.174 151 D HN -0.137 nan 8.370 nan 0.000 0.443 152 K N 0.565 120.965 120.400 -0.001 0.000 2.202 152 K HA 0.198 4.517 4.320 -0.002 0.000 0.264 152 K C -0.248 176.323 176.600 -0.048 0.000 1.010 152 K CA -0.422 55.835 56.287 -0.050 0.000 0.940 152 K CB 0.545 32.971 32.500 -0.123 0.000 0.983 152 K HN 0.436 nan 8.250 nan 0.000 0.475 153 Y N -1.232 118.989 120.300 -0.133 0.000 2.419 153 Y HA 0.618 5.167 4.550 -0.002 0.000 0.328 153 Y C -0.504 175.264 175.900 -0.221 0.000 1.162 153 Y CA -1.416 56.582 58.100 -0.170 0.000 1.174 153 Y CB 0.942 39.309 38.460 -0.155 0.000 1.228 153 Y HN 0.486 nan 8.280 nan 0.000 0.473 154 A N 2.028 124.762 122.820 -0.143 0.000 2.301 154 A HA 0.651 4.970 4.320 -0.002 0.000 0.312 154 A C -0.545 177.010 177.584 -0.048 0.000 1.182 154 A CA -0.612 51.274 52.037 -0.251 0.000 0.826 154 A CB 0.225 19.034 19.000 -0.318 0.000 1.134 154 A HN 0.811 nan 8.150 nan 0.000 0.501 155 T N 2.122 116.627 114.554 -0.082 0.000 2.786 155 T HA 0.487 4.836 4.350 -0.002 0.000 0.283 155 T C -0.564 174.124 174.700 -0.021 0.000 0.992 155 T CA -0.264 61.838 62.100 0.004 0.000 0.954 155 T CB 1.107 70.018 68.868 0.071 0.000 0.934 155 T HN 0.395 nan 8.240 nan 0.000 0.440 156 V N 5.134 125.054 119.914 0.010 0.000 2.347 156 V HA 0.449 4.568 4.120 -0.002 0.000 0.280 156 V C 0.232 176.373 176.094 0.078 0.000 1.021 156 V CA -0.829 61.496 62.300 0.042 0.000 0.847 156 V CB 1.118 32.981 31.823 0.066 0.000 0.990 156 V HN 0.708 nan 8.190 nan 0.000 0.444 157 R N 4.199 124.687 120.500 -0.020 0.000 2.346 157 R HA 0.682 5.021 4.340 -0.002 0.000 0.311 157 R C -1.330 174.995 176.300 0.043 0.000 0.983 157 R CA -0.482 55.505 56.100 -0.190 0.000 0.880 157 R CB 1.948 31.750 30.300 -0.831 0.000 1.100 157 R HN 0.582 nan 8.270 nan 0.000 0.453 158 F N 0.131 120.080 119.950 -0.002 0.000 2.615 158 F HA 0.365 4.891 4.527 -0.001 0.000 0.312 158 F C 0.310 176.161 175.800 0.086 0.000 1.119 158 F CA -0.296 57.676 58.000 -0.047 0.000 0.979 158 F CB 1.964 40.607 39.000 -0.595 0.000 1.266 158 F HN 0.724 nan 8.300 nan 0.000 0.444 159 G N 3.489 111.891 108.800 -0.665 0.000 2.323 159 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.292 159 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.292 159 G C -0.517 174.193 174.900 -0.317 0.000 1.040 159 G CA 0.345 45.058 45.100 -0.645 0.000 0.942 159 G HN 0.574 nan 8.290 nan 0.000 0.506 160 E N -0.355 119.665 120.200 -0.300 0.000 2.238 160 E HA 0.378 4.727 4.350 -0.002 0.000 0.267 160 E C -2.223 174.111 176.600 -0.444 0.000 0.887 160 E CA -2.019 54.080 56.400 -0.501 0.000 0.769 160 E CB 2.274 31.395 29.700 -0.964 0.000 1.187 160 E HN 0.086 nan 8.360 nan 0.000 0.416 161 P HA 0.201 nan 4.420 nan 0.000 0.228 161 P C -0.391 176.793 177.300 -0.194 0.000 1.748 161 P CA 0.202 63.186 63.100 -0.194 0.000 0.909 161 P CB -0.025 31.594 31.700 -0.135 0.000 1.882 162 L N -0.252 120.803 121.223 -0.280 0.000 2.279 162 L HA 0.447 4.786 4.340 -0.002 0.000 0.262 162 L C 0.904 177.783 176.870 0.015 0.000 1.019 162 L CA -1.175 53.561 54.840 -0.174 0.000 0.823 162 L CB 1.759 43.635 42.059 -0.305 0.000 1.358 162 L HN -0.033 nan 8.230 nan 0.000 0.432 163 S N -0.475 115.269 115.700 0.073 0.000 2.562 163 S HA 0.370 4.839 4.470 -0.002 0.000 0.281 163 S C 1.017 175.731 174.600 0.190 0.000 1.333 163 S CA 0.140 58.403 58.200 0.105 0.000 1.052 163 S CB 1.037 64.274 63.200 0.063 0.000 0.884 163 S HN 1.116 nan 8.310 nan 0.000 0.506 164 G N 0.962 109.844 108.800 0.136 0.000 2.189 164 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 164 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 164 G C -0.131 174.838 174.900 0.116 0.000 0.975 164 G CA 0.448 45.611 45.100 0.105 0.000 0.644 164 G HN 0.832 nan 8.290 nan 0.000 0.537 165 Y N 0.936 121.248 120.300 0.020 0.000 2.359 165 Y HA 0.387 4.936 4.550 -0.001 0.000 0.334 165 Y C 0.912 176.836 175.900 0.040 0.000 1.058 165 Y CA -0.164 57.952 58.100 0.027 0.000 1.244 165 Y CB 0.734 39.188 38.460 -0.009 0.000 1.187 165 Y HN 0.307 nan 8.280 nan 0.000 0.510 166 N N 1.026 119.820 118.700 0.157 0.000 2.530 166 N HA 0.065 4.804 4.740 -0.002 0.000 0.273 166 N C 0.324 175.980 175.510 0.244 0.000 1.173 166 N CA 0.190 53.356 53.050 0.194 0.000 0.967 166 N CB 0.858 39.469 38.487 0.208 0.000 1.109 166 N HN 0.666 nan 8.380 nan 0.000 0.453 167 T N -1.517 113.151 114.554 0.190 0.000 3.091 167 T HA 0.156 4.505 4.350 -0.002 0.000 0.277 167 T C -0.187 174.709 174.700 0.327 0.000 0.996 167 T CA -0.528 61.612 62.100 0.067 0.000 0.897 167 T CB -0.211 68.630 68.868 -0.045 0.000 1.109 167 T HN 0.456 nan 8.240 nan 0.000 0.534 168 D N 0.761 121.404 120.400 0.406 0.000 2.313 168 D HA 0.218 4.857 4.640 -0.002 0.000 0.239 168 D C 0.361 176.919 176.300 0.431 0.000 1.142 168 D CA -0.727 53.494 54.000 0.369 0.000 0.847 168 D CB 1.002 41.938 40.800 0.227 0.000 1.082 168 D HN 0.075 nan 8.370 nan 0.000 0.480 169 F N 4.919 125.051 119.950 0.304 0.000 2.161 169 F HA -0.233 4.292 4.527 -0.002 0.000 0.300 169 F C 1.617 177.481 175.800 0.107 0.000 1.089 169 F CA 1.411 59.494 58.000 0.139 0.000 1.282 169 F CB 0.116 39.225 39.000 0.182 0.000 1.010 169 F HN 0.364 nan 8.300 nan 0.000 0.485 170 N N -0.005 118.828 118.700 0.222 0.000 2.309 170 N HA -0.115 4.624 4.740 -0.002 0.000 0.182 170 N C 1.940 177.451 175.510 0.001 0.000 1.018 170 N CA 1.313 54.425 53.050 0.104 0.000 0.876 170 N CB -0.501 38.096 38.487 0.183 0.000 0.972 170 N HN 0.246 nan 8.380 nan 0.000 0.434 171 V N 0.573 120.511 119.914 0.040 0.000 2.591 171 V HA -0.118 4.001 4.120 -0.002 0.000 0.249 171 V C 1.883 177.957 176.094 -0.033 0.000 1.053 171 V CA 0.792 63.110 62.300 0.031 0.000 1.068 171 V CB -0.578 31.297 31.823 0.088 0.000 0.689 171 V HN 0.137 nan 8.190 nan 0.000 0.462 172 F N 1.909 121.658 119.950 -0.336 0.000 2.075 172 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 172 F C 2.315 177.798 175.800 -0.528 0.000 1.113 172 F CA 2.233 59.897 58.000 -0.559 0.000 1.218 172 F CB -0.645 37.639 39.000 -1.194 0.000 0.984 172 F HN 0.116 nan 8.300 nan 0.000 0.472 173 V N -1.629 117.851 119.914 -0.723 0.000 2.594 173 V HA -0.221 3.898 4.120 -0.002 0.000 0.253 173 V C 2.254 178.099 176.094 -0.415 0.000 1.069 173 V CA 2.176 64.077 62.300 -0.665 0.000 1.082 173 V CB -1.054 30.489 31.823 -0.466 0.000 0.680 173 V HN 0.458 nan 8.190 nan 0.000 0.469 174 D N 0.733 120.993 120.400 -0.233 0.000 2.117 174 D HA -0.217 4.422 4.640 -0.002 0.000 0.198 174 D C 1.775 177.914 176.300 -0.268 0.000 0.982 174 D CA 1.786 55.714 54.000 -0.120 0.000 0.828 174 D CB -0.087 40.740 40.800 0.046 0.000 0.967 174 D HN 0.486 nan 8.370 nan 0.000 0.464 175 D N 0.353 120.612 120.400 -0.236 0.000 2.117 175 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 175 D C 2.306 178.436 176.300 -0.283 0.000 0.987 175 D CA 0.497 54.376 54.000 -0.202 0.000 0.829 175 D CB -0.187 40.541 40.800 -0.121 0.000 0.961 175 D HN 0.395 nan 8.370 nan 0.000 0.460 176 I N 1.086 121.393 120.570 -0.438 0.000 2.252 176 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 176 I C 2.504 178.391 176.117 -0.382 0.000 1.102 176 I CA 0.867 61.908 61.300 -0.433 0.000 1.385 176 I CB -0.192 37.432 38.000 -0.626 0.000 1.064 176 I HN -0.090 nan 8.210 nan 0.000 0.414 177 A N 0.992 123.501 122.820 -0.517 0.000 1.877 177 A HA -0.262 4.057 4.320 -0.002 0.000 0.216 177 A C 2.435 179.714 177.584 -0.509 0.000 1.186 177 A CA 1.963 53.612 52.037 -0.647 0.000 0.620 177 A CB -0.690 17.582 19.000 -1.213 0.000 0.822 177 A HN 0.387 nan 8.150 nan 0.000 0.443 178 R N -0.353 119.871 120.500 -0.460 0.000 2.096 178 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 178 R C 2.188 178.432 176.300 -0.093 0.000 1.127 178 R CA 1.493 57.446 56.100 -0.247 0.000 0.968 178 R CB -0.403 29.798 30.300 -0.165 0.000 0.861 178 R HN 0.422 nan 8.270 nan 0.000 0.440 179 A N 0.872 123.646 122.820 -0.078 0.000 1.873 179 A HA -0.115 4.203 4.320 -0.002 0.000 0.215 179 A C 2.204 179.845 177.584 0.095 0.000 1.186 179 A CA 1.453 53.525 52.037 0.059 0.000 0.616 179 A CB -0.384 18.613 19.000 -0.004 0.000 0.823 179 A HN 0.366 nan 8.150 nan 0.000 0.442 180 M N -0.751 118.869 119.600 0.033 0.000 2.296 180 M HA -0.006 4.473 4.480 -0.002 0.000 0.265 180 M C 1.876 178.321 176.300 0.242 0.000 1.064 180 M CA 1.017 56.411 55.300 0.156 0.000 1.109 180 M CB -0.352 32.330 32.600 0.136 0.000 1.396 180 M HN 0.341 nan 8.290 nan 0.000 0.430 181 L N -0.553 120.744 121.223 0.124 0.000 2.313 181 L HA -0.153 4.186 4.340 -0.002 0.000 0.214 181 L C 1.870 178.758 176.870 0.030 0.000 1.119 181 L CA 1.072 55.987 54.840 0.125 0.000 0.809 181 L CB -0.124 41.952 42.059 0.028 0.000 0.933 181 L HN 0.391 nan 8.230 nan 0.000 0.449 182 Q N -2.261 117.526 119.800 -0.023 0.000 2.185 182 Q HA 0.217 4.556 4.340 -0.002 0.000 0.234 182 Q C -0.434 175.277 176.000 -0.482 0.000 0.819 182 Q CA 0.009 55.660 55.803 -0.254 0.000 0.961 182 Q CB 1.213 29.709 28.738 -0.403 0.000 1.140 182 Q HN 0.407 nan 8.270 nan 0.000 0.492 183 H N -0.782 118.432 119.070 0.241 0.000 2.894 183 H HA 0.254 4.809 4.556 -0.001 0.000 0.367 183 H C -0.036 175.233 175.328 -0.098 0.000 1.144 183 H CA -0.451 55.665 56.048 0.113 0.000 1.180 183 H CB 1.892 31.660 29.762 0.009 0.000 1.758 183 H HN -0.040 nan 8.280 nan 0.000 0.541 184 R N 1.413 121.559 120.500 -0.590 0.000 2.119 184 R HA 0.083 4.422 4.340 -0.002 0.000 0.222 184 R C -0.309 175.785 176.300 -0.343 0.000 1.088 184 R CA 0.721 56.208 56.100 -1.022 0.000 0.984 184 R CB 0.413 29.861 30.300 -1.421 0.000 0.884 184 R HN 0.225 nan 8.270 nan 0.000 0.447 185 V N 2.378 122.183 119.914 -0.182 0.000 2.409 185 V HA 0.388 4.507 4.120 -0.002 0.000 0.291 185 V C -0.452 175.623 176.094 -0.032 0.000 1.020 185 V CA -0.609 61.627 62.300 -0.107 0.000 0.848 185 V CB 1.644 33.403 31.823 -0.106 0.000 0.990 185 V HN 0.118 nan 8.190 nan 0.000 0.430 186 I N 4.810 125.355 120.570 -0.043 0.000 2.498 186 I HA 0.540 4.709 4.170 -0.002 0.000 0.290 186 I C -0.708 175.377 176.117 -0.054 0.000 1.032 186 I CA -0.903 60.385 61.300 -0.019 0.000 1.073 186 I CB 2.391 40.386 38.000 -0.008 0.000 1.251 186 I HN 0.253 nan 8.210 nan 0.000 0.426 187 V N 7.000 126.893 119.914 -0.034 0.000 2.459 187 V HA 0.473 4.592 4.120 -0.002 0.000 0.295 187 V C -0.121 175.950 176.094 -0.037 0.000 1.029 187 V CA -0.441 61.798 62.300 -0.101 0.000 0.874 187 V CB 2.077 33.773 31.823 -0.211 0.000 0.985 187 V HN 0.472 nan 8.190 nan 0.000 0.438 188 I N 3.973 124.537 120.570 -0.009 0.000 2.382 188 I HA 0.346 4.515 4.170 -0.002 0.000 0.285 188 I C -0.720 175.456 176.117 0.098 0.000 1.007 188 I CA -0.345 61.012 61.300 0.095 0.000 1.142 188 I CB 1.639 39.736 38.000 0.163 0.000 1.289 188 I HN 0.513 nan 8.210 nan 0.000 0.453 189 D N 5.704 126.183 120.400 0.132 0.000 2.359 189 D HA 0.247 4.886 4.640 -0.002 0.000 0.230 189 D C -0.305 176.125 176.300 0.217 0.000 1.118 189 D CA 0.473 54.570 54.000 0.162 0.000 0.844 189 D CB 1.001 41.938 40.800 0.228 0.000 1.059 189 D HN 0.513 nan 8.370 nan 0.000 0.493 190 S N 3.377 119.172 115.700 0.158 0.000 3.741 190 S HA -0.173 4.296 4.470 -0.002 0.000 0.746 190 S C 0.241 174.929 174.600 0.146 0.000 0.477 190 S CA -0.430 57.843 58.200 0.121 0.000 1.449 190 S CB -1.140 62.106 63.200 0.076 0.000 0.863 190 S HN 0.480 nan 8.310 nan 0.000 1.075 191 L N 5.171 126.482 121.223 0.147 0.000 2.567 191 L HA 0.384 4.723 4.340 -0.002 0.000 0.225 191 L C 1.936 178.898 176.870 0.152 0.000 1.119 191 L CA 1.264 56.218 54.840 0.190 0.000 0.871 191 L CB -0.326 41.835 42.059 0.170 0.000 1.036 191 L HN 0.678 nan 8.230 nan 0.000 0.459 192 K N -0.416 120.038 120.400 0.090 0.000 2.089 192 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 192 K C 1.497 178.123 176.600 0.043 0.000 1.048 192 K CA 1.929 58.246 56.287 0.050 0.000 0.926 192 K CB -0.145 32.360 32.500 0.009 0.000 0.714 192 K HN 0.303 nan 8.250 nan 0.000 0.448 193 N N -0.022 118.687 118.700 0.016 0.000 2.457 193 N HA -0.090 4.649 4.740 -0.002 0.000 0.180 193 N C 1.525 177.149 175.510 0.190 0.000 1.050 193 N CA 0.745 53.803 53.050 0.014 0.000 0.906 193 N CB 0.191 38.533 38.487 -0.242 0.000 0.968 193 N HN 0.164 nan 8.380 nan 0.000 0.445 194 V N -1.691 118.400 119.914 0.296 0.000 2.719 194 V HA 0.087 4.206 4.120 -0.002 0.000 0.252 194 V C 1.018 177.220 176.094 0.179 0.000 1.065 194 V CA 0.698 63.190 62.300 0.320 0.000 1.086 194 V CB -0.116 31.960 31.823 0.422 0.000 0.700 194 V HN -0.074 nan 8.190 nan 0.000 0.467 208 S N 5.088 120.755 115.700 -0.055 0.000 2.589 208 S HA 0.250 4.719 4.470 -0.002 0.000 0.265 208 S C 1.086 175.661 174.600 -0.043 0.000 1.342 208 S CA -0.140 58.008 58.200 -0.087 0.000 1.005 208 S CB 1.588 64.673 63.200 -0.192 0.000 0.909 208 S HN 0.863 nan 8.310 nan 0.000 0.555 209 R N 0.899 121.383 120.500 -0.027 0.000 2.075 209 R HA -0.041 4.298 4.340 -0.002 0.000 0.232 209 R C 2.397 178.750 176.300 0.088 0.000 1.126 209 R CA 1.518 57.648 56.100 0.051 0.000 0.963 209 R CB -1.305 29.013 30.300 0.030 0.000 0.858 209 R HN 0.887 nan 8.270 nan 0.000 0.435 210 G N -0.188 108.598 108.800 -0.025 0.000 2.422 210 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.218 210 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.218 210 G C 1.447 176.345 174.900 -0.004 0.000 1.146 210 G CA 0.764 45.873 45.100 0.016 0.000 0.769 210 G HN 0.480 nan 8.290 nan 0.000 0.547 211 A N 0.213 122.876 122.820 -0.262 0.000 1.929 211 A HA 0.171 4.490 4.320 -0.002 0.000 0.216 211 A C 2.119 179.780 177.584 0.128 0.000 1.176 211 A CA 1.368 53.373 52.037 -0.053 0.000 0.628 211 A CB -0.444 18.484 19.000 -0.120 0.000 0.816 211 A HN 0.394 nan 8.150 nan 0.000 0.444 212 F N 1.325 121.278 119.950 0.006 0.000 2.146 212 F HA -0.134 4.391 4.527 -0.002 0.000 0.298 212 F C 1.708 177.543 175.800 0.058 0.000 1.096 212 F CA 1.909 59.929 58.000 0.033 0.000 1.275 212 F CB -0.143 38.865 39.000 0.013 0.000 1.008 212 F HN 0.215 nan 8.300 nan 0.000 0.480 213 D N 0.625 121.082 120.400 0.095 0.000 2.123 213 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 213 D C 2.272 178.550 176.300 -0.036 0.000 0.992 213 D CA 1.431 55.438 54.000 0.013 0.000 0.833 213 D CB -0.729 40.146 40.800 0.125 0.000 0.954 213 D HN 0.331 nan 8.370 nan 0.000 0.455 214 L N 0.677 121.941 121.223 0.068 0.000 2.012 214 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 214 L C 2.077 178.942 176.870 -0.009 0.000 1.073 214 L CA 1.355 56.234 54.840 0.065 0.000 0.748 214 L CB -0.537 41.652 42.059 0.216 0.000 0.891 214 L HN -0.012 nan 8.230 nan 0.000 0.431 215 L N -0.398 120.806 121.223 -0.031 0.000 2.042 215 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 215 L C 2.757 179.546 176.870 -0.135 0.000 1.076 215 L CA 2.137 56.938 54.840 -0.065 0.000 0.749 215 L CB -1.914 40.098 42.059 -0.078 0.000 0.893 215 L HN 0.646 nan 8.230 nan 0.000 0.432 216 S N -2.262 113.284 115.700 -0.257 0.000 2.496 216 S HA -0.041 4.428 4.470 -0.002 0.000 0.224 216 S C 1.296 175.827 174.600 -0.115 0.000 0.996 216 S CA 0.502 58.561 58.200 -0.236 0.000 0.927 216 S CB 0.053 63.001 63.200 -0.420 0.000 0.774 216 S HN 0.372 nan 8.310 nan 0.000 0.524 217 D N 1.253 121.601 120.400 -0.086 0.000 2.394 217 D HA 0.241 4.880 4.640 -0.002 0.000 0.226 217 D C 1.776 178.059 176.300 -0.028 0.000 0.990 217 D CA 0.220 54.196 54.000 -0.041 0.000 0.902 217 D CB -0.370 40.406 40.800 -0.039 0.000 1.038 217 D HN 0.372 nan 8.370 nan 0.000 0.499 218 I N 1.543 122.089 120.570 -0.041 0.000 2.194 218 I HA -0.246 3.923 4.170 -0.002 0.000 0.246 218 I C 2.138 178.257 176.117 0.002 0.000 1.093 218 I CA 1.772 63.051 61.300 -0.035 0.000 1.355 218 I CB -0.086 37.886 38.000 -0.047 0.000 1.046 218 I HN 0.008 nan 8.210 nan 0.000 0.413 219 G N -0.188 108.613 108.800 0.002 0.000 2.418 219 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 219 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 219 G C 1.702 176.623 174.900 0.036 0.000 1.158 219 G CA 0.743 45.850 45.100 0.012 0.000 0.771 219 G HN 0.578 nan 8.290 nan 0.000 0.545 220 A N 0.366 123.215 122.820 0.048 0.000 1.929 220 A HA 0.150 4.469 4.320 -0.002 0.000 0.216 220 A C 2.459 180.149 177.584 0.177 0.000 1.176 220 A CA 1.572 53.662 52.037 0.087 0.000 0.628 220 A CB -0.300 18.750 19.000 0.084 0.000 0.816 220 A HN 0.382 nan 8.150 nan 0.000 0.444 221 M N -0.362 119.347 119.600 0.181 0.000 2.067 221 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 221 M C 2.576 179.167 176.300 0.485 0.000 1.069 221 M CA 1.658 57.169 55.300 0.351 0.000 1.117 221 M CB -0.473 32.153 32.600 0.043 0.000 1.334 221 M HN 0.455 nan 8.290 nan 0.000 0.407 222 A N 0.350 123.314 122.820 0.241 0.000 1.877 222 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 222 A C 2.377 180.040 177.584 0.132 0.000 1.186 222 A CA 2.004 54.158 52.037 0.194 0.000 0.620 222 A CB -1.056 18.000 19.000 0.093 0.000 0.822 222 A HN 0.512 nan 8.150 nan 0.000 0.443 223 A N -0.744 122.112 122.820 0.061 0.000 1.933 223 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 223 A C 2.418 179.945 177.584 -0.095 0.000 1.175 223 A CA 2.011 54.008 52.037 -0.066 0.000 0.628 223 A CB -0.797 18.156 19.000 -0.079 0.000 0.814 223 A HN 0.443 nan 8.150 nan 0.000 0.444 224 S N -0.886 114.861 115.700 0.078 0.000 2.382 224 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 224 S C 2.091 176.758 174.600 0.111 0.000 1.027 224 S CA 1.623 59.894 58.200 0.119 0.000 0.991 224 S CB -0.236 63.069 63.200 0.176 0.000 0.823 224 S HN 0.640 nan 8.310 nan 0.000 0.469 225 R N 0.828 121.359 120.500 0.052 0.000 2.153 225 R HA 0.109 4.448 4.340 -0.002 0.000 0.218 225 R C 1.323 177.800 176.300 0.295 0.000 1.072 225 R CA 1.307 57.416 56.100 0.013 0.000 0.990 225 R CB -0.455 29.928 30.300 0.139 0.000 0.889 225 R HN 0.385 nan 8.270 nan 0.000 0.452 226 G N -0.791 108.134 108.800 0.209 0.000 2.141 226 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.231 226 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.231 226 G C 0.258 175.321 174.900 0.271 0.000 0.984 226 G CA 0.191 45.424 45.100 0.221 0.000 0.660 226 G HN 0.599 nan 8.290 nan 0.000 0.525 227 C N -0.969 118.478 119.300 0.244 0.000 2.349 227 C HA 0.922 5.380 4.460 -0.002 0.000 0.361 227 C C 0.702 175.716 174.990 0.040 0.000 1.189 227 C CA -0.901 58.190 59.018 0.121 0.000 2.155 227 C CB 1.815 29.677 27.740 0.204 0.000 2.336 227 C HN 1.060 nan 8.230 nan 0.000 0.540 228 V N 1.857 121.759 119.914 -0.020 0.000 2.495 228 V HA 0.684 4.802 4.120 -0.002 0.000 0.298 228 V C -0.703 175.372 176.094 -0.033 0.000 1.031 228 V CA -0.271 62.015 62.300 -0.024 0.000 0.871 228 V CB 1.870 33.666 31.823 -0.044 0.000 0.988 228 V HN 0.909 nan 8.190 nan 0.000 0.432 229 V N 8.364 128.264 119.914 -0.023 0.000 2.313 229 V HA 0.472 4.591 4.120 -0.002 0.000 0.278 229 V C -0.032 176.037 176.094 -0.042 0.000 1.017 229 V CA -0.328 61.954 62.300 -0.030 0.000 0.823 229 V CB 1.290 33.102 31.823 -0.017 0.000 1.010 229 V HN 0.723 nan 8.190 nan 0.000 0.443 230 I N 4.820 125.345 120.570 -0.075 0.000 2.291 230 I HA 0.621 4.790 4.170 -0.002 0.000 0.290 230 I C 0.537 176.611 176.117 -0.071 0.000 1.050 230 I CA 0.038 61.279 61.300 -0.098 0.000 1.245 230 I CB 1.111 39.003 38.000 -0.180 0.000 1.405 230 I HN 0.630 nan 8.210 nan 0.000 0.478 231 A N 4.946 127.749 122.820 -0.029 0.000 2.318 231 A HA 0.681 5.000 4.320 -0.002 0.000 0.317 231 A C 0.071 177.668 177.584 0.022 0.000 1.159 231 A CA -0.585 51.462 52.037 0.016 0.000 0.799 231 A CB 1.004 20.039 19.000 0.058 0.000 1.194 231 A HN 0.678 nan 8.150 nan 0.000 0.479 232 S N 1.594 117.314 115.700 0.033 0.000 2.545 232 S HA 0.608 5.077 4.470 -0.002 0.000 0.275 232 S C -0.563 174.082 174.600 0.074 0.000 1.299 232 S CA -0.403 57.826 58.200 0.049 0.000 1.048 232 S CB 1.055 64.287 63.200 0.053 0.000 0.938 232 S HN 1.253 nan 8.310 nan 0.000 0.496 233 L N 2.717 123.987 121.223 0.079 0.000 2.504 233 L HA 0.535 4.874 4.340 -0.002 0.000 0.265 233 L C -1.206 175.709 176.870 0.074 0.000 0.975 233 L CA -0.463 54.423 54.840 0.077 0.000 0.864 233 L CB 1.226 43.329 42.059 0.073 0.000 1.212 233 L HN 0.780 nan 8.230 nan 0.000 0.416 234 N N 5.860 124.599 118.700 0.064 0.000 2.458 234 N HA 0.421 5.160 4.740 -0.002 0.000 0.270 234 N C -1.830 173.705 175.510 0.043 0.000 1.102 234 N CA -1.058 52.025 53.050 0.055 0.000 0.967 234 N CB 1.374 39.888 38.487 0.044 0.000 1.078 234 N HN 0.414 nan 8.380 nan 0.000 0.471 235 P HA -0.014 nan 4.420 nan 0.000 0.220 235 P C -0.400 176.912 177.300 0.020 0.000 1.154 235 P CA 0.528 63.645 63.100 0.029 0.000 0.830 235 P CB -0.205 31.509 31.700 0.024 0.000 0.803 236 T N -0.992 113.572 114.554 0.017 0.000 2.397 236 T HA 0.048 4.396 4.350 -0.002 0.000 0.222 236 T C 0.294 174.999 174.700 0.008 0.000 1.150 236 T CA 0.399 62.505 62.100 0.010 0.000 2.243 236 T CB -1.469 67.405 68.868 0.009 0.000 1.078 236 T HN 0.146 nan 8.240 nan 0.000 0.436 237 S N 3.133 118.837 115.700 0.007 0.000 2.742 237 S HA 0.104 4.573 4.470 -0.002 0.000 0.159 237 S C -0.259 174.345 174.600 0.006 0.000 0.676 237 S CA -0.859 57.345 58.200 0.006 0.000 0.897 237 S CB -0.410 62.796 63.200 0.010 0.000 1.530 237 S HN 0.699 nan 8.310 nan 0.000 0.465 238 N N 3.544 122.246 118.700 0.003 0.000 2.921 238 N HA -0.008 4.731 4.740 -0.002 0.000 0.325 238 N C -0.604 174.908 175.510 0.004 0.000 1.194 238 N CA 0.627 53.679 53.050 0.003 0.000 1.184 238 N CB -0.074 38.413 38.487 0.001 0.000 1.433 238 N HN 0.606 nan 8.380 nan 0.000 0.539 239 D N 0.696 121.100 120.400 0.007 0.000 2.363 239 D HA 0.035 4.674 4.640 -0.002 0.000 0.258 239 D C 0.743 177.049 176.300 0.010 0.000 1.259 239 D CA -0.612 53.393 54.000 0.007 0.000 0.921 239 D CB 0.440 41.245 40.800 0.008 0.000 1.201 239 D HN 0.183 nan 8.370 nan 0.000 0.524 240 D N 1.850 122.255 120.400 0.009 0.000 2.401 240 D HA -0.250 4.389 4.640 -0.002 0.000 0.217 240 D C 1.207 177.516 176.300 0.014 0.000 0.978 240 D CA 0.453 54.460 54.000 0.011 0.000 0.951 240 D CB 0.547 41.352 40.800 0.009 0.000 0.879 240 D HN 0.292 nan 8.370 nan 0.000 0.497 241 K N 0.667 121.076 120.400 0.015 0.000 2.067 241 K HA 0.064 4.382 4.320 -0.002 0.000 0.203 241 K C 2.274 178.889 176.600 0.025 0.000 1.048 241 K CA 0.124 56.422 56.287 0.018 0.000 0.954 241 K CB -0.244 32.264 32.500 0.014 0.000 0.737 241 K HN 0.282 nan 8.250 nan 0.000 0.444 242 I N 0.361 120.946 120.570 0.024 0.000 2.406 242 I HA -0.175 3.994 4.170 -0.002 0.000 0.249 242 I C 2.060 178.196 176.117 0.032 0.000 1.122 242 I CA 0.603 61.921 61.300 0.030 0.000 1.431 242 I CB 0.036 38.052 38.000 0.026 0.000 1.087 242 I HN -0.143 nan 8.210 nan 0.000 0.424 243 V N 1.309 121.238 119.914 0.025 0.000 2.407 243 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 243 V C 2.420 178.529 176.094 0.026 0.000 1.055 243 V CA 1.984 64.298 62.300 0.024 0.000 1.049 243 V CB -0.556 31.277 31.823 0.017 0.000 0.662 243 V HN 0.450 nan 8.190 nan 0.000 0.455 244 E N -0.367 119.849 120.200 0.026 0.000 2.150 244 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 244 E C 1.970 178.592 176.600 0.037 0.000 0.985 244 E CA 1.065 57.482 56.400 0.028 0.000 0.814 244 E CB -0.366 29.350 29.700 0.027 0.000 0.752 244 E HN 0.533 nan 8.360 nan 0.000 0.466 245 L N 0.280 121.529 121.223 0.044 0.000 2.141 245 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 245 L C 2.147 179.048 176.870 0.052 0.000 1.094 245 L CA 1.096 55.970 54.840 0.056 0.000 0.763 245 L CB -0.314 41.784 42.059 0.065 0.000 0.908 245 L HN -0.107 nan 8.230 nan 0.000 0.437 246 V N -0.514 119.427 119.914 0.045 0.000 2.379 246 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 246 V C 2.485 178.601 176.094 0.037 0.000 1.044 246 V CA 1.779 64.105 62.300 0.043 0.000 1.036 246 V CB -0.534 31.312 31.823 0.040 0.000 0.664 246 V HN 0.442 nan 8.190 nan 0.000 0.453 247 K N -0.208 120.210 120.400 0.031 0.000 2.155 247 K HA -0.184 4.135 4.320 -0.002 0.000 0.203 247 K C 2.168 178.783 176.600 0.026 0.000 1.052 247 K CA 1.357 57.659 56.287 0.025 0.000 0.948 247 K CB -0.069 32.444 32.500 0.021 0.000 0.728 247 K HN 0.323 nan 8.250 nan 0.000 0.448 248 E N 1.159 121.378 120.200 0.031 0.000 2.072 248 E HA -0.069 4.279 4.350 -0.002 0.000 0.190 248 E C 1.754 178.371 176.600 0.027 0.000 0.982 248 E CA 1.239 57.658 56.400 0.032 0.000 0.803 248 E CB -0.092 29.634 29.700 0.044 0.000 0.755 248 E HN 0.259 nan 8.360 nan 0.000 0.453 249 A N -0.203 122.636 122.820 0.031 0.000 1.933 249 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 249 A C 2.361 179.957 177.584 0.021 0.000 1.175 249 A CA 1.818 53.870 52.037 0.025 0.000 0.628 249 A CB -0.532 18.490 19.000 0.037 0.000 0.814 249 A HN 0.270 nan 8.150 nan 0.000 0.444 250 S N -1.074 114.640 115.700 0.024 0.000 2.387 250 S HA -0.072 4.397 4.470 -0.002 0.000 0.226 250 S C 2.053 176.660 174.600 0.011 0.000 1.026 250 S CA 1.086 59.298 58.200 0.020 0.000 0.972 250 S CB -0.212 63.003 63.200 0.025 0.000 0.814 250 S HN 0.680 nan 8.310 nan 0.000 0.477 251 R N 0.901 121.408 120.500 0.011 0.000 2.080 251 R HA 0.108 4.446 4.340 -0.002 0.000 0.222 251 R C 1.423 177.724 176.300 0.002 0.000 1.107 251 R CA 1.411 57.514 56.100 0.006 0.000 0.980 251 R CB -0.051 30.255 30.300 0.009 0.000 0.879 251 R HN 0.269 nan 8.270 nan 0.000 0.439 252 S N -0.415 115.289 115.700 0.006 0.000 2.520 252 S HA 0.157 4.626 4.470 -0.002 0.000 0.219 252 S C 0.579 175.177 174.600 -0.004 0.000 1.028 252 S CA -0.145 58.057 58.200 0.003 0.000 0.921 252 S CB 0.530 63.737 63.200 0.011 0.000 0.844 252 S HN 0.426 nan 8.310 nan 0.000 0.495 253 N N 0.843 119.540 118.700 -0.006 0.000 2.205 253 N HA 0.233 4.972 4.740 -0.002 0.000 0.201 253 N C -0.664 174.841 175.510 -0.008 0.000 1.128 253 N CA -0.018 53.024 53.050 -0.014 0.000 0.867 253 N CB 0.788 39.260 38.487 -0.025 0.000 0.996 253 N HN -0.008 nan 8.380 nan 0.000 0.503 254 S N -0.644 115.053 115.700 -0.005 0.000 2.475 254 S HA 0.227 4.696 4.470 -0.002 0.000 0.298 254 S C 0.893 175.484 174.600 -0.016 0.000 1.119 254 S CA -0.628 57.569 58.200 -0.005 0.000 1.085 254 S CB 1.871 65.072 63.200 0.001 0.000 1.028 254 S HN 0.082 nan 8.310 nan 0.000 0.489 255 T N 2.064 116.607 114.554 -0.018 0.000 2.896 255 T HA 0.092 4.441 4.350 -0.002 0.000 0.263 255 T C 0.567 175.244 174.700 -0.039 0.000 1.050 255 T CA 0.745 62.825 62.100 -0.033 0.000 1.140 255 T CB 0.114 68.964 68.868 -0.031 0.000 0.877 255 T HN 0.501 nan 8.240 nan 0.000 0.457 256 S N 0.030 115.718 115.700 -0.020 0.000 2.627 256 S HA 0.751 5.220 4.470 -0.002 0.000 0.283 256 S C -1.623 172.972 174.600 -0.008 0.000 1.127 256 S CA -0.776 57.413 58.200 -0.018 0.000 0.863 256 S CB 2.406 65.613 63.200 0.012 0.000 1.121 256 S HN 0.188 nan 8.310 nan 0.000 0.479 257 L N 1.883 123.099 121.223 -0.011 0.000 2.410 257 L HA 0.753 5.092 4.340 -0.002 0.000 0.270 257 L C -1.694 175.186 176.870 0.017 0.000 0.983 257 L CA -0.414 54.430 54.840 0.006 0.000 0.822 257 L CB 1.841 43.902 42.059 0.003 0.000 1.285 257 L HN 0.483 nan 8.230 nan 0.000 0.409 258 V N 6.508 126.455 119.914 0.054 0.000 2.409 258 V HA 0.526 4.644 4.120 -0.002 0.000 0.290 258 V C -0.368 175.880 176.094 0.257 0.000 1.017 258 V CA -0.419 61.947 62.300 0.109 0.000 0.841 258 V CB 1.429 33.269 31.823 0.028 0.000 1.003 258 V HN 0.699 nan 8.190 nan 0.000 0.426 259 I N 4.123 124.854 120.570 0.268 0.000 2.608 259 I HA 0.630 4.799 4.170 -0.002 0.000 0.295 259 I C 0.645 176.801 176.117 0.065 0.000 1.049 259 I CA -0.229 61.200 61.300 0.215 0.000 1.063 259 I CB 2.496 40.537 38.000 0.068 0.000 1.248 259 I HN 0.730 nan 8.210 nan 0.000 0.424 260 S N 4.076 119.577 115.700 -0.332 0.000 2.600 260 S HA 0.470 4.939 4.470 -0.002 0.000 0.265 260 S C 0.151 174.497 174.600 -0.423 0.000 1.325 260 S CA -0.089 57.585 58.200 -0.878 0.000 1.002 260 S CB 1.204 63.712 63.200 -1.154 0.000 0.921 260 S HN 0.767 nan 8.310 nan 0.000 0.554 261 T N -1.884 112.421 114.554 -0.416 0.000 2.804 261 T HA 0.464 4.813 4.350 -0.002 0.000 0.272 261 T C 0.081 174.668 174.700 -0.189 0.000 0.986 261 T CA -0.648 61.319 62.100 -0.223 0.000 0.999 261 T CB 0.310 69.086 68.868 -0.154 0.000 1.307 261 T HN 0.372 nan 8.240 nan 0.000 0.586 262 D N 0.019 120.348 120.400 -0.118 0.000 2.219 262 D HA 0.054 4.693 4.640 -0.002 0.000 0.205 262 D C 0.604 176.854 176.300 -0.083 0.000 0.970 262 D CA 0.744 54.691 54.000 -0.087 0.000 0.851 262 D CB -0.289 40.477 40.800 -0.056 0.000 0.943 262 D HN 0.328 nan 8.370 nan 0.000 0.488 263 V N 2.388 122.249 119.914 -0.087 0.000 2.406 263 V HA 0.071 4.190 4.120 -0.002 0.000 0.272 263 V C -0.027 176.015 176.094 -0.087 0.000 1.043 263 V CA -0.876 61.386 62.300 -0.063 0.000 0.915 263 V CB 1.400 33.203 31.823 -0.033 0.000 0.988 263 V HN -0.063 nan 8.190 nan 0.000 0.466 264 D N 3.963 124.332 120.400 -0.051 0.000 2.533 264 D HA 0.322 4.961 4.640 -0.002 0.000 0.236 264 D C 1.247 177.548 176.300 0.001 0.000 1.137 264 D CA 1.833 55.814 54.000 -0.032 0.000 0.867 264 D CB 0.975 41.787 40.800 0.019 0.000 1.170 264 D HN 0.968 nan 8.370 nan 0.000 0.474 265 G N 2.427 111.232 108.800 0.008 0.000 2.199 265 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 265 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 265 G C 0.371 175.344 174.900 0.123 0.000 0.982 265 G CA 0.349 45.513 45.100 0.106 0.000 0.632 265 G HN 0.594 nan 8.290 nan 0.000 0.529 266 E N -0.255 119.916 120.200 -0.048 0.000 2.175 266 E HA 0.566 4.915 4.350 -0.002 0.000 0.278 266 E C -0.622 175.865 176.600 -0.188 0.000 0.969 266 E CA -1.079 55.322 56.400 0.002 0.000 0.796 266 E CB 0.757 30.448 29.700 -0.015 0.000 1.104 266 E HN 0.278 nan 8.360 nan 0.000 0.395 267 W N 1.725 123.014 121.300 -0.019 0.000 2.882 267 W HA 0.388 5.047 4.660 -0.002 0.000 0.345 267 W C -0.459 176.029 176.519 -0.052 0.000 1.125 267 W CA -0.594 56.732 57.345 -0.032 0.000 1.167 267 W CB 1.538 30.976 29.460 -0.037 0.000 1.431 267 W HN 0.386 nan 8.180 nan 0.000 0.543 268 Q N 1.055 120.951 119.800 0.160 0.000 2.333 268 Q HA 0.596 4.935 4.340 -0.002 0.000 0.267 268 Q C -1.259 174.721 176.000 -0.033 0.000 1.012 268 Q CA -0.752 55.060 55.803 0.016 0.000 0.824 268 Q CB 2.444 31.175 28.738 -0.011 0.000 1.290 268 Q HN 0.272 nan 8.270 nan 0.000 0.449 269 V N 4.448 124.227 119.914 -0.225 0.000 2.370 269 V HA 0.377 4.496 4.120 -0.002 0.000 0.283 269 V C -0.884 175.059 176.094 -0.251 0.000 1.023 269 V CA -0.689 61.435 62.300 -0.293 0.000 0.857 269 V CB 1.187 32.610 31.823 -0.666 0.000 0.985 269 V HN 0.568 nan 8.190 nan 0.000 0.443 270 L N 4.798 125.944 121.223 -0.129 0.000 2.319 270 L HA 0.618 4.957 4.340 -0.002 0.000 0.281 270 L C 0.271 177.084 176.870 -0.095 0.000 1.005 270 L CA 0.214 54.994 54.840 -0.100 0.000 0.828 270 L CB 1.913 43.935 42.059 -0.062 0.000 1.227 270 L HN 0.623 nan 8.230 nan 0.000 0.415 271 T N 3.004 117.485 114.554 -0.121 0.000 2.786 271 T HA 0.471 4.820 4.350 -0.002 0.000 0.283 271 T C 0.124 174.693 174.700 -0.219 0.000 0.992 271 T CA -0.734 61.274 62.100 -0.153 0.000 0.954 271 T CB 1.063 69.825 68.868 -0.176 0.000 0.934 271 T HN 0.313 nan 8.240 nan 0.000 0.440 272 R N 2.016 122.401 120.500 -0.191 0.000 2.316 272 R HA 0.239 4.578 4.340 -0.002 0.000 0.314 272 R C 1.408 177.498 176.300 -0.350 0.000 1.069 272 R CA -0.158 55.818 56.100 -0.206 0.000 0.959 272 R CB 0.353 30.576 30.300 -0.129 0.000 0.987 272 R HN 0.772 nan 8.270 nan 0.000 0.446 273 T N -0.822 113.453 114.554 -0.465 0.000 3.107 273 T HA 0.259 4.608 4.350 -0.002 0.000 0.249 273 T C 0.850 175.317 174.700 -0.388 0.000 1.096 273 T CA 0.163 61.805 62.100 -0.764 0.000 1.012 273 T CB 0.470 68.739 68.868 -0.999 0.000 0.977 273 T HN 0.734 nan 8.240 nan 0.000 0.527 274 G N 0.592 109.262 108.800 -0.217 0.000 2.352 274 G HA2 0.218 4.177 3.960 -0.002 0.000 0.302 274 G HA3 0.218 4.177 3.960 -0.002 0.000 0.302 274 G C -1.652 173.208 174.900 -0.066 0.000 1.370 274 G CA -1.015 44.014 45.100 -0.118 0.000 0.918 274 G HN 0.297 nan 8.290 nan 0.000 0.610 275 E N 0.181 120.359 120.200 -0.036 0.000 2.491 275 E HA 0.370 4.719 4.350 -0.002 0.000 0.250 275 E C 1.511 178.119 176.600 0.013 0.000 1.061 275 E CA 1.396 57.794 56.400 -0.004 0.000 0.942 275 E CB -0.308 29.399 29.700 0.011 0.000 0.957 275 E HN 2.223 nan 8.360 nan 0.000 0.480 276 G N 3.935 112.748 108.800 0.022 0.000 2.189 276 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.267 276 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.267 276 G C 0.302 175.221 174.900 0.031 0.000 0.975 276 G CA 0.546 45.670 45.100 0.040 0.000 0.644 276 G HN 0.482 nan 8.290 nan 0.000 0.537 277 L N -0.125 121.105 121.223 0.012 0.000 2.468 277 L HA 0.449 4.788 4.340 -0.002 0.000 0.254 277 L C 1.202 178.069 176.870 -0.005 0.000 1.171 277 L CA -0.878 53.977 54.840 0.025 0.000 0.809 277 L CB 0.391 42.463 42.059 0.021 0.000 1.155 277 L HN 0.209 nan 8.230 nan 0.000 0.473 278 Q N 0.487 120.295 119.800 0.012 0.000 2.354 278 Q HA 0.272 4.611 4.340 -0.002 0.000 0.244 278 Q C -0.676 175.284 176.000 -0.065 0.000 0.969 278 Q CA -0.363 55.434 55.803 -0.009 0.000 0.885 278 Q CB 0.845 29.596 28.738 0.022 0.000 1.241 278 Q HN 0.372 nan 8.270 nan 0.000 0.461 279 R N 1.462 121.924 120.500 -0.064 0.000 2.308 279 R HA 0.362 4.701 4.340 -0.002 0.000 0.305 279 R C -0.505 175.747 176.300 -0.080 0.000 1.053 279 R CA -0.281 55.760 56.100 -0.097 0.000 0.957 279 R CB 0.563 30.820 30.300 -0.073 0.000 1.022 279 R HN 0.442 nan 8.270 nan 0.000 0.461 280 L N 0.995 122.150 121.223 -0.114 0.000 2.344 280 L HA 0.494 4.833 4.340 -0.002 0.000 0.272 280 L C 0.469 177.308 176.870 -0.051 0.000 1.035 280 L CA -0.488 54.317 54.840 -0.057 0.000 0.807 280 L CB 1.942 43.971 42.059 -0.050 0.000 1.237 280 L HN 0.545 nan 8.230 nan 0.000 0.442 281 T N 0.860 115.406 114.554 -0.014 0.000 2.916 281 T HA 0.560 4.909 4.350 -0.002 0.000 0.305 281 T C -1.371 173.335 174.700 0.009 0.000 1.119 281 T CA -0.473 61.598 62.100 -0.049 0.000 1.008 281 T CB 0.949 69.791 68.868 -0.042 0.000 1.129 281 T HN 0.853 nan 8.240 nan 0.000 0.480 282 H N 0.477 119.473 119.070 -0.125 0.000 3.042 282 H HA 0.530 5.085 4.556 -0.002 0.000 0.346 282 H C -1.475 173.799 175.328 -0.090 0.000 1.294 282 H CA -0.780 55.169 56.048 -0.164 0.000 1.141 282 H CB 1.073 30.529 29.762 -0.510 0.000 1.872 282 H HN 0.539 nan 8.280 nan 0.000 0.541 283 T N 1.868 116.482 114.554 0.101 0.000 2.934 283 T HA 0.491 4.840 4.350 -0.002 0.000 0.283 283 T C -0.417 174.411 174.700 0.212 0.000 1.005 283 T CA -0.668 61.493 62.100 0.102 0.000 1.041 283 T CB 1.130 70.059 68.868 0.102 0.000 1.042 283 T HN 0.274 nan 8.240 nan 0.000 0.505 284 L N 2.394 123.738 121.223 0.201 0.000 2.436 284 L HA 0.450 4.789 4.340 -0.002 0.000 0.268 284 L C -0.784 176.204 176.870 0.197 0.000 0.974 284 L CA -0.596 54.385 54.840 0.234 0.000 0.826 284 L CB 2.185 44.382 42.059 0.230 0.000 1.291 284 L HN 0.485 nan 8.230 nan 0.000 0.406 285 Q N 1.772 121.660 119.800 0.146 0.000 2.274 285 Q HA 0.821 5.160 4.340 -0.002 0.000 0.260 285 Q C -0.274 175.602 176.000 -0.206 0.000 0.974 285 Q CA -0.455 55.391 55.803 0.072 0.000 0.876 285 Q CB 2.242 31.095 28.738 0.191 0.000 1.297 285 Q HN 0.743 nan 8.270 nan 0.000 0.446 286 T N -2.232 112.152 114.554 -0.284 0.000 2.864 286 T HA 0.863 5.212 4.350 -0.002 0.000 0.299 286 T C -0.574 173.896 174.700 -0.382 0.000 1.166 286 T CA -0.716 61.096 62.100 -0.481 0.000 1.007 286 T CB 1.713 70.449 68.868 -0.219 0.000 1.219 286 T HN 0.590 nan 8.240 nan 0.000 0.506 287 S N 0.049 115.551 115.700 -0.329 0.000 2.570 287 S HA 0.685 5.154 4.470 -0.002 0.000 0.270 287 S C -1.868 172.646 174.600 -0.143 0.000 1.149 287 S CA -1.017 57.138 58.200 -0.074 0.000 0.837 287 S CB 0.821 64.145 63.200 0.207 0.000 1.124 287 S HN 0.745 nan 8.310 nan 0.000 0.465 288 Y N 0.432 120.771 120.300 0.065 0.000 2.387 288 Y HA 0.724 5.273 4.550 -0.002 0.000 0.330 288 Y C 1.197 177.121 175.900 0.041 0.000 1.133 288 Y CA 0.441 58.569 58.100 0.047 0.000 1.152 288 Y CB 1.768 40.252 38.460 0.040 0.000 1.215 288 Y HN 1.106 nan 8.280 nan 0.000 0.466 289 G N 0.682 109.602 108.800 0.201 0.000 3.099 289 G HA2 0.330 4.289 3.960 -0.002 0.000 0.151 289 G HA3 0.330 4.289 3.960 -0.002 0.000 0.151 289 G C -0.833 174.101 174.900 0.057 0.000 1.265 289 G CA -0.787 44.375 45.100 0.104 0.000 0.981 289 G HN 0.543 nan 8.290 nan 0.000 0.601 290 E N 0.329 120.513 120.200 -0.027 0.000 2.373 290 E HA 0.195 4.544 4.350 -0.002 0.000 0.263 290 E C -0.373 176.142 176.600 -0.142 0.000 1.073 290 E CA -0.369 55.909 56.400 -0.203 0.000 0.894 290 E CB 0.347 29.830 29.700 -0.361 0.000 1.008 290 E HN 0.499 nan 8.360 nan 0.000 0.420 291 H N 1.084 120.173 119.070 0.033 0.000 2.655 291 H HA -0.169 4.386 4.556 -0.002 0.000 0.313 291 H C 0.018 175.370 175.328 0.040 0.000 1.141 291 H CA 0.761 56.822 56.048 0.021 0.000 1.138 291 H CB -2.032 27.739 29.762 0.015 0.000 1.446 291 H HN 0.606 nan 8.280 nan 0.000 0.415 292 S N -2.950 112.820 115.700 0.117 0.000 3.445 292 S HA -0.180 4.289 4.470 -0.002 0.000 0.319 292 S C 0.793 175.572 174.600 0.297 0.000 1.209 292 S CA 0.703 59.011 58.200 0.179 0.000 0.934 292 S CB -1.266 61.985 63.200 0.085 0.000 0.999 292 S HN 0.395 nan 8.310 nan 0.000 0.582 293 V N 1.789 121.834 119.914 0.218 0.000 2.470 293 V HA 0.367 4.486 4.120 -0.002 0.000 0.276 293 V C 0.338 176.503 176.094 0.119 0.000 1.040 293 V CA -0.230 62.156 62.300 0.144 0.000 1.008 293 V CB 1.210 33.094 31.823 0.102 0.000 0.990 293 V HN 0.421 nan 8.190 nan 0.000 0.477 294 L N 5.614 126.841 121.223 0.007 0.000 2.343 294 L HA 0.655 4.994 4.340 -0.002 0.000 0.275 294 L C 0.246 177.039 176.870 -0.129 0.000 1.056 294 L CA 0.685 55.412 54.840 -0.188 0.000 0.804 294 L CB 2.032 43.888 42.059 -0.339 0.000 1.203 294 L HN 0.708 nan 8.230 nan 0.000 0.440 295 T N 5.253 119.724 114.554 -0.138 0.000 2.848 295 T HA 0.551 4.900 4.350 -0.002 0.000 0.285 295 T C -0.325 174.310 174.700 -0.109 0.000 0.995 295 T CA -0.238 61.832 62.100 -0.050 0.000 0.970 295 T CB 0.970 69.876 68.868 0.064 0.000 0.976 295 T HN 0.375 nan 8.240 nan 0.000 0.441 296 I N 4.193 124.752 120.570 -0.019 0.000 2.325 296 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 296 I C 0.326 176.555 176.117 0.185 0.000 1.019 296 I CA -0.896 60.413 61.300 0.015 0.000 1.302 296 I CB 0.544 38.613 38.000 0.115 0.000 1.401 296 I HN 0.536 nan 8.210 nan 0.000 0.485 297 H N 4.816 123.959 119.070 0.121 0.000 2.790 297 H HA 0.156 4.711 4.556 -0.002 0.000 0.358 297 H C 0.713 176.072 175.328 0.052 0.000 1.103 297 H CA -0.126 55.970 56.048 0.080 0.000 1.426 297 H CB 0.757 30.557 29.762 0.063 0.000 1.424 297 H HN 0.565 nan 8.280 nan 0.000 0.599 298 T N 0.785 115.397 114.554 0.096 0.000 3.538 298 T HA -0.004 4.345 4.350 -0.002 0.000 0.204 298 T C 1.201 175.875 174.700 -0.043 0.000 0.870 298 T CA 0.330 62.383 62.100 -0.078 0.000 1.727 298 T CB 0.038 68.788 68.868 -0.197 0.000 1.685 298 T HN 0.578 nan 8.240 nan 0.000 0.454 307 A N 1.443 124.286 122.820 0.037 0.000 2.401 307 A HA 0.583 4.902 4.320 -0.002 0.000 0.259 307 A C -0.191 177.399 177.584 0.011 0.000 1.103 307 A CA 0.487 52.538 52.037 0.023 0.000 0.789 307 A CB 0.509 19.526 19.000 0.029 0.000 1.035 307 A HN 0.376 nan 8.150 nan 0.000 0.491 308 S N 1.934 117.633 115.700 -0.002 0.000 2.500 308 S HA 0.730 5.199 4.470 -0.002 0.000 0.301 308 S C 0.214 174.810 174.600 -0.007 0.000 1.092 308 S CA -0.093 58.103 58.200 -0.005 0.000 1.030 308 S CB 1.384 64.576 63.200 -0.013 0.000 1.031 308 S HN 1.414 nan 8.310 nan 0.000 0.483 309 G N 1.608 110.406 108.800 -0.003 0.000 2.572 309 G HA2 0.353 4.312 3.960 -0.002 0.000 0.261 309 G HA3 0.353 4.312 3.960 -0.002 0.000 0.261 309 G C 0.544 175.441 174.900 -0.005 0.000 1.197 309 G CA -0.674 44.425 45.100 -0.003 0.000 0.870 309 G HN 0.712 nan 8.290 nan 0.000 0.548 310 K N 0.790 121.187 120.400 -0.004 0.000 2.063 310 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 310 K C 2.777 179.375 176.600 -0.003 0.000 1.048 310 K CA 1.885 58.169 56.287 -0.004 0.000 0.928 310 K CB -0.509 31.991 32.500 -0.001 0.000 0.713 310 K HN 0.484 nan 8.250 nan 0.000 0.442 311 A N 0.455 123.274 122.820 -0.002 0.000 1.940 311 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 311 A C 2.151 179.733 177.584 -0.003 0.000 1.176 311 A CA 1.723 53.759 52.037 -0.001 0.000 0.631 311 A CB -0.683 18.316 19.000 -0.000 0.000 0.814 311 A HN 0.308 nan 8.150 nan 0.000 0.446 312 I N -1.099 119.469 120.570 -0.004 0.000 2.315 312 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 312 I C 2.714 178.826 176.117 -0.009 0.000 1.117 312 I CA 1.179 62.475 61.300 -0.006 0.000 1.404 312 I CB -0.406 37.590 38.000 -0.006 0.000 1.071 312 I HN 0.312 nan 8.210 nan 0.000 0.419 313 Q N 1.023 120.817 119.800 -0.010 0.000 2.061 313 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 313 Q C 2.264 178.259 176.000 -0.008 0.000 0.984 313 Q CA 2.290 58.086 55.803 -0.011 0.000 0.846 313 Q CB -0.485 28.245 28.738 -0.012 0.000 0.902 313 Q HN 0.409 nan 8.270 nan 0.000 0.421 314 T N 0.546 115.097 114.554 -0.005 0.000 2.833 314 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 314 T C 1.938 176.636 174.700 -0.004 0.000 1.054 314 T CA 1.156 63.255 62.100 -0.002 0.000 1.135 314 T CB -0.124 68.744 68.868 -0.000 0.000 0.869 314 T HN 0.078 nan 8.240 nan 0.000 0.466 315 V N 1.186 121.097 119.914 -0.006 0.000 2.343 315 V HA -0.138 3.981 4.120 -0.002 0.000 0.247 315 V C 2.302 178.390 176.094 -0.010 0.000 1.051 315 V CA 1.349 63.644 62.300 -0.007 0.000 1.036 315 V CB -0.553 31.266 31.823 -0.008 0.000 0.654 315 V HN 0.385 nan 8.190 nan 0.000 0.451 316 I N -0.195 120.369 120.570 -0.011 0.000 2.315 316 I HA -0.153 4.015 4.170 -0.002 0.000 0.248 316 I C 2.374 178.485 176.117 -0.010 0.000 1.117 316 I CA 1.345 62.637 61.300 -0.014 0.000 1.404 316 I CB -0.670 37.321 38.000 -0.014 0.000 1.071 316 I HN 0.203 nan 8.210 nan 0.000 0.419 317 K N 0.349 120.746 120.400 -0.005 0.000 2.209 317 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 317 K C 1.743 178.342 176.600 -0.001 0.000 1.048 317 K CA 1.151 57.438 56.287 -0.000 0.000 0.940 317 K CB -0.697 31.804 32.500 0.003 0.000 0.729 317 K HN 0.344 nan 8.250 nan 0.000 0.451 318 N N 1.577 120.274 118.700 -0.004 0.000 2.223 318 N HA -0.126 4.613 4.740 -0.002 0.000 0.185 318 N C 1.047 176.551 175.510 -0.009 0.000 1.016 318 N CA 1.117 54.164 53.050 -0.005 0.000 0.863 318 N CB -0.272 38.211 38.487 -0.006 0.000 0.983 318 N HN 0.149 nan 8.380 nan 0.000 0.429 319 D N 0.676 121.068 120.400 -0.014 0.000 2.239 319 D HA -0.151 4.488 4.640 -0.002 0.000 0.202 319 D C 0.203 176.492 176.300 -0.018 0.000 0.993 319 D CA 1.073 55.060 54.000 -0.022 0.000 0.874 319 D CB -0.167 40.613 40.800 -0.032 0.000 0.922 319 D HN 0.461 nan 8.370 nan 0.000 0.464 320 E N -0.040 120.154 120.200 -0.009 0.000 2.368 320 E HA 0.306 4.655 4.350 -0.002 0.000 0.283 320 E C -0.168 176.433 176.600 0.000 0.000 1.476 320 E CA -0.060 56.339 56.400 -0.002 0.000 1.786 320 E CB 0.136 29.840 29.700 0.007 0.000 1.518 320 E HN 0.237 nan 8.360 nan 0.000 0.456 321 L N 0.000 121.221 121.223 -0.004 0.000 2.949 321 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 321 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 321 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502