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 2z9s_1_H DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.224 58.200 0.039 0.000 1.107 3 S CB 0.000 63.269 63.200 0.115 0.000 0.593 4 G N 5.317 114.111 108.800 -0.010 0.000 2.879 4 G HA2 -0.396 3.565 3.960 0.003 0.000 0.353 4 G HA3 -0.396 3.565 3.960 0.003 0.000 0.353 4 G C 0.701 175.553 174.900 -0.079 0.000 1.182 4 G CA 1.286 46.362 45.100 -0.039 0.000 0.957 4 G HN 0.749 nan 8.290 nan 0.000 0.587 5 N N 0.965 119.580 118.700 -0.141 0.000 2.211 5 N HA 0.383 5.124 4.740 0.003 0.000 0.216 5 N C 0.850 176.226 175.510 -0.223 0.000 1.240 5 N CA 0.670 53.620 53.050 -0.168 0.000 0.895 5 N CB 0.454 38.841 38.487 -0.167 0.000 1.102 5 N HN 0.903 nan 8.380 nan 0.000 0.498 6 A N 1.853 124.492 122.820 -0.300 0.000 2.476 6 A HA 0.319 4.641 4.320 0.003 0.000 0.275 6 A C -0.223 177.300 177.584 -0.102 0.000 1.133 6 A CA 0.306 52.165 52.037 -0.296 0.000 0.797 6 A CB -0.285 18.458 19.000 -0.429 0.000 1.081 6 A HN 0.085 nan 8.150 nan 0.000 0.510 7 K N 3.454 123.804 120.400 -0.083 0.000 2.270 7 K HA 0.545 4.867 4.320 0.003 0.000 0.255 7 K C -0.053 176.583 176.600 0.059 0.000 0.936 7 K CA -0.693 55.568 56.287 -0.044 0.000 0.809 7 K CB 1.789 34.161 32.500 -0.213 0.000 1.131 7 K HN 0.614 nan 8.250 nan 0.000 0.427 8 I N -0.033 120.592 120.570 0.092 0.000 2.634 8 I HA 0.362 4.534 4.170 0.003 0.000 0.284 8 I C 0.981 177.185 176.117 0.145 0.000 1.124 8 I CA 0.372 61.737 61.300 0.108 0.000 1.417 8 I CB -0.394 37.669 38.000 0.105 0.000 1.396 8 I HN 0.927 nan 8.210 nan 0.000 0.571 9 G N 4.201 113.055 108.800 0.090 0.000 2.268 9 G HA2 -0.233 3.728 3.960 0.003 0.000 0.240 9 G HA3 -0.233 3.728 3.960 0.003 0.000 0.240 9 G C 0.152 175.051 174.900 -0.001 0.000 1.010 9 G CA 0.346 45.479 45.100 0.055 0.000 0.618 9 G HN 0.871 nan 8.290 nan 0.000 0.516 10 H N 1.227 120.281 119.070 -0.027 0.000 2.615 10 H HA 0.587 5.146 4.556 0.005 0.000 0.346 10 H C -2.360 172.939 175.328 -0.048 0.000 1.200 10 H CA -1.761 54.265 56.048 -0.036 0.000 1.264 10 H CB 1.006 30.746 29.762 -0.037 0.000 1.699 10 H HN 0.077 nan 8.280 nan 0.000 0.567 11 P HA 0.138 nan 4.420 nan 0.000 0.271 11 P C -1.018 176.282 177.300 -0.001 0.000 1.220 11 P CA -0.089 63.014 63.100 0.006 0.000 0.768 11 P CB 0.534 32.229 31.700 -0.009 0.000 0.848 12 A N 5.947 128.762 122.820 -0.008 0.000 2.477 12 A HA 0.336 4.658 4.320 0.003 0.000 0.246 12 A C -1.972 175.592 177.584 -0.033 0.000 1.078 12 A CA -1.166 50.864 52.037 -0.011 0.000 0.770 12 A CB -1.163 17.906 19.000 0.115 0.000 1.011 12 A HN 0.433 nan 8.150 nan 0.000 0.494 13 P HA 0.016 nan 4.420 nan 0.000 0.260 13 P C 0.173 177.543 177.300 0.116 0.000 1.172 13 P CA 0.552 63.599 63.100 -0.088 0.000 0.760 13 P CB 0.397 31.911 31.700 -0.310 0.000 0.773 14 S N 3.337 119.063 115.700 0.043 0.000 2.614 14 S HA 0.735 5.207 4.470 0.003 0.000 0.265 14 S C -0.251 174.419 174.600 0.118 0.000 1.303 14 S CA -0.327 57.855 58.200 -0.031 0.000 1.000 14 S CB 0.161 63.315 63.200 -0.077 0.000 0.935 14 S HN 0.438 nan 8.310 nan 0.000 0.551 15 F N -2.383 117.574 119.950 0.011 0.000 2.719 15 F HA 0.738 5.267 4.527 0.003 0.000 0.309 15 F C -1.220 174.566 175.800 -0.022 0.000 1.138 15 F CA -1.248 56.761 58.000 0.015 0.000 0.943 15 F CB 1.524 40.556 39.000 0.052 0.000 1.304 15 F HN 0.726 nan 8.300 nan 0.000 0.445 16 K N 2.300 122.888 120.400 0.314 0.000 2.690 16 K HA 0.826 5.147 4.320 0.003 0.000 0.243 16 K C -1.715 174.992 176.600 0.179 0.000 0.982 16 K CA -0.417 55.978 56.287 0.180 0.000 0.955 16 K CB 1.358 33.886 32.500 0.047 0.000 1.185 16 K HN 1.174 nan 8.250 nan 0.000 0.467 17 A N 2.177 125.121 122.820 0.206 0.000 2.386 17 A HA 0.659 4.981 4.320 0.003 0.000 0.308 17 A C -0.598 176.979 177.584 -0.012 0.000 1.128 17 A CA -0.629 51.441 52.037 0.057 0.000 0.789 17 A CB 1.538 20.540 19.000 0.003 0.000 1.325 17 A HN 0.530 nan 8.150 nan 0.000 0.437 18 T N 1.092 115.571 114.554 -0.125 0.000 2.856 18 T HA 0.600 4.951 4.350 0.003 0.000 0.292 18 T C 0.115 174.718 174.700 -0.163 0.000 0.980 18 T CA 0.654 62.620 62.100 -0.224 0.000 1.091 18 T CB 0.965 69.511 68.868 -0.538 0.000 0.936 18 T HN 1.285 nan 8.240 nan 0.000 0.503 19 A N 2.396 125.188 122.820 -0.046 0.000 2.566 19 A HA 0.735 5.056 4.320 0.003 0.000 0.292 19 A C -0.929 176.782 177.584 0.211 0.000 1.112 19 A CA -0.728 51.355 52.037 0.078 0.000 0.707 19 A CB 1.412 20.470 19.000 0.096 0.000 1.302 19 A HN 0.614 nan 8.150 nan 0.000 0.409 20 V N 3.093 123.171 119.914 0.273 0.000 2.348 20 V HA 0.286 4.408 4.120 0.003 0.000 0.270 20 V C 0.072 176.257 176.094 0.150 0.000 1.037 20 V CA -0.483 61.989 62.300 0.286 0.000 0.872 20 V CB 0.642 32.662 31.823 0.329 0.000 1.002 20 V HN 0.822 nan 8.190 nan 0.000 0.464 21 M N 7.731 127.389 119.600 0.097 0.000 2.240 21 M HA 0.258 4.740 4.480 0.003 0.000 0.333 21 M C -0.756 175.567 176.300 0.039 0.000 1.110 21 M CA -2.681 52.658 55.300 0.064 0.000 1.173 21 M CB 0.498 33.126 32.600 0.047 0.000 1.458 21 M HN 0.278 nan 8.290 nan 0.000 0.458 22 P HA -0.216 nan 4.420 nan 0.000 0.217 22 P C 0.681 177.987 177.300 0.011 0.000 1.148 22 P CA 1.670 64.784 63.100 0.023 0.000 0.828 22 P CB -0.165 31.553 31.700 0.029 0.000 0.783 23 D N -0.656 119.749 120.400 0.009 0.000 2.183 23 D HA -0.069 4.572 4.640 0.003 0.000 0.203 23 D C 1.665 177.952 176.300 -0.022 0.000 0.969 23 D CA 1.889 55.887 54.000 -0.003 0.000 0.842 23 D CB -0.605 40.193 40.800 -0.002 0.000 0.957 23 D HN 0.318 nan 8.370 nan 0.000 0.484 24 G N -0.161 108.618 108.800 -0.035 0.000 2.551 24 G HA2 -0.182 3.780 3.960 0.003 0.000 0.186 24 G HA3 -0.182 3.780 3.960 0.003 0.000 0.186 24 G C 0.210 175.000 174.900 -0.183 0.000 1.002 24 G CA -0.003 45.051 45.100 -0.077 0.000 0.723 24 G HN 0.467 nan 8.290 nan 0.000 0.481 25 Q N -0.211 119.491 119.800 -0.163 0.000 2.316 25 Q HA 0.671 5.013 4.340 0.003 0.000 0.215 25 Q C -0.659 175.220 176.000 -0.201 0.000 1.020 25 Q CA -0.531 55.112 55.803 -0.266 0.000 0.970 25 Q CB 0.845 29.512 28.738 -0.119 0.000 1.187 25 Q HN 0.173 nan 8.270 nan 0.000 0.546 26 F N 0.880 120.844 119.950 0.023 0.000 2.404 26 F HA 0.431 4.960 4.527 0.003 0.000 0.345 26 F C 0.268 176.052 175.800 -0.027 0.000 1.110 26 F CA -0.482 57.512 58.000 -0.010 0.000 1.130 26 F CB 0.877 39.859 39.000 -0.031 0.000 1.129 26 F HN 0.267 nan 8.300 nan 0.000 0.500 27 K N 2.482 122.975 120.400 0.154 0.000 2.535 27 K HA 0.262 4.583 4.320 0.003 0.000 0.251 27 K C -1.632 174.991 176.600 0.038 0.000 0.942 27 K CA -0.735 55.596 56.287 0.074 0.000 0.798 27 K CB 1.541 34.079 32.500 0.063 0.000 1.267 27 K HN 0.462 nan 8.250 nan 0.000 0.434 28 D N 3.572 123.978 120.400 0.008 0.000 2.424 28 D HA 0.183 4.824 4.640 0.003 0.000 0.244 28 D C -0.099 176.215 176.300 0.023 0.000 1.134 28 D CA 0.313 54.312 54.000 -0.002 0.000 0.881 28 D CB 0.634 41.423 40.800 -0.017 0.000 1.191 28 D HN 0.322 nan 8.370 nan 0.000 0.445 29 I N 1.503 122.108 120.570 0.059 0.000 2.569 29 I HA 0.156 4.328 4.170 0.003 0.000 0.290 29 I C -0.115 176.053 176.117 0.085 0.000 1.088 29 I CA -0.498 60.855 61.300 0.089 0.000 1.047 29 I CB 1.762 39.874 38.000 0.187 0.000 1.237 29 I HN 0.099 nan 8.210 nan 0.000 0.421 30 S N 4.803 120.473 115.700 -0.050 0.000 2.549 30 S HA 0.338 4.810 4.470 0.003 0.000 0.297 30 S C 0.863 175.225 174.600 -0.396 0.000 1.115 30 S CA -0.541 57.523 58.200 -0.227 0.000 1.059 30 S CB 2.157 65.239 63.200 -0.196 0.000 1.046 30 S HN 0.595 nan 8.310 nan 0.000 0.506 31 L N 3.660 124.305 121.223 -0.962 0.000 2.131 31 L HA -0.094 4.248 4.340 0.003 0.000 0.210 31 L C 2.237 178.910 176.870 -0.329 0.000 1.092 31 L CA 2.348 56.688 54.840 -0.832 0.000 0.759 31 L CB -1.294 40.032 42.059 -1.221 0.000 0.903 31 L HN 0.816 nan 8.230 nan 0.000 0.435 32 S N -1.535 113.975 115.700 -0.317 0.000 2.399 32 S HA -0.202 4.270 4.470 0.003 0.000 0.231 32 S C 1.695 176.173 174.600 -0.203 0.000 1.022 32 S CA 1.020 59.097 58.200 -0.205 0.000 0.983 32 S CB -0.888 62.206 63.200 -0.177 0.000 0.803 32 S HN 0.521 nan 8.310 nan 0.000 0.480 33 D N 1.206 121.440 120.400 -0.277 0.000 2.203 33 D HA -0.134 4.508 4.640 0.003 0.000 0.199 33 D C 0.736 176.693 176.300 -0.571 0.000 0.997 33 D CA 1.262 55.001 54.000 -0.435 0.000 0.863 33 D CB -0.442 40.005 40.800 -0.588 0.000 0.928 33 D HN 0.654 nan 8.370 nan 0.000 0.458 34 Y N 0.138 120.365 120.300 -0.121 0.000 2.495 34 Y HA 0.159 4.710 4.550 0.003 0.000 0.293 34 Y C 0.858 176.712 175.900 -0.077 0.000 1.186 34 Y CA -0.558 57.491 58.100 -0.085 0.000 1.266 34 Y CB -0.198 38.209 38.460 -0.088 0.000 1.101 34 Y HN -0.304 nan 8.280 nan 0.000 0.517 35 K N 0.369 120.745 120.400 -0.040 0.000 2.494 35 K HA 0.254 4.576 4.320 0.003 0.000 0.273 35 K C 1.390 177.984 176.600 -0.010 0.000 0.970 35 K CA 1.324 57.588 56.287 -0.039 0.000 0.963 35 K CB -0.021 32.438 32.500 -0.069 0.000 0.913 35 K HN 0.452 nan 8.250 nan 0.000 0.502 36 G N 2.030 110.827 108.800 -0.005 0.000 2.284 36 G HA2 -0.295 3.667 3.960 0.003 0.000 0.247 36 G HA3 -0.295 3.667 3.960 0.003 0.000 0.247 36 G C -0.161 174.779 174.900 0.067 0.000 1.012 36 G CA 0.667 45.780 45.100 0.022 0.000 0.618 36 G HN 0.543 nan 8.290 nan 0.000 0.521 37 K N -0.696 119.756 120.400 0.088 0.000 2.238 37 K HA 0.646 4.968 4.320 0.003 0.000 0.239 37 K C -0.529 176.161 176.600 0.149 0.000 0.987 37 K CA -0.996 55.383 56.287 0.154 0.000 0.857 37 K CB 1.438 34.046 32.500 0.181 0.000 1.154 37 K HN 0.051 nan 8.250 nan 0.000 0.439 38 Y N 0.290 120.640 120.300 0.084 0.000 2.295 38 Y HA 0.287 4.838 4.550 0.003 0.000 0.331 38 Y C -0.103 175.833 175.900 0.061 0.000 1.311 38 Y CA -0.005 58.143 58.100 0.080 0.000 1.430 38 Y CB 1.132 39.659 38.460 0.111 0.000 1.339 38 Y HN 0.092 nan 8.280 nan 0.000 0.552 39 V N 2.311 122.318 119.914 0.155 0.000 2.752 39 V HA 0.246 4.368 4.120 0.003 0.000 0.302 39 V C -1.363 174.798 176.094 0.112 0.000 1.133 39 V CA -1.016 61.324 62.300 0.067 0.000 0.919 39 V CB 1.790 33.600 31.823 -0.022 0.000 1.026 39 V HN 0.402 nan 8.190 nan 0.000 0.429 40 V N 5.796 125.729 119.914 0.032 0.000 2.311 40 V HA 0.448 4.570 4.120 0.003 0.000 0.275 40 V C -0.629 175.527 176.094 0.103 0.000 1.022 40 V CA -0.386 61.929 62.300 0.025 0.000 0.830 40 V CB 1.228 32.905 31.823 -0.243 0.000 1.012 40 V HN 0.655 nan 8.190 nan 0.000 0.452 41 F N 8.390 128.365 119.950 0.041 0.000 2.427 41 F HA 0.814 5.342 4.527 0.003 0.000 0.346 41 F C -0.594 175.280 175.800 0.123 0.000 1.120 41 F CA -2.076 55.921 58.000 -0.005 0.000 1.033 41 F CB 1.227 40.206 39.000 -0.034 0.000 1.126 41 F HN 0.437 nan 8.300 nan 0.000 0.462 42 F N 4.315 124.021 119.950 -0.406 0.000 2.599 42 F HA 0.803 5.331 4.527 0.002 0.000 0.311 42 F C -2.150 173.331 175.800 -0.532 0.000 1.076 42 F CA -2.126 55.666 58.000 -0.348 0.000 0.937 42 F CB 0.943 39.898 39.000 -0.076 0.000 1.282 42 F HN 0.215 nan 8.300 nan 0.000 0.460 43 F N 1.413 121.285 119.950 -0.130 0.000 2.556 43 F HA 0.703 5.233 4.527 0.006 0.000 0.327 43 F C -0.876 175.011 175.800 0.144 0.000 1.059 43 F CA -0.997 56.894 58.000 -0.181 0.000 0.953 43 F CB 2.130 41.021 39.000 -0.182 0.000 1.227 43 F HN 0.591 nan 8.300 nan 0.000 0.478 44 Y N 0.022 120.438 120.300 0.192 0.000 2.470 44 Y HA 0.555 5.107 4.550 0.003 0.000 0.341 44 Y C -2.769 173.190 175.900 0.099 0.000 1.021 44 Y CA -3.130 55.074 58.100 0.174 0.000 1.025 44 Y CB 0.695 39.275 38.460 0.199 0.000 1.266 44 Y HN 0.226 nan 8.280 nan 0.000 0.448 45 P HA -0.227 nan 4.420 nan 0.000 0.212 45 P C -0.411 176.802 177.300 -0.145 0.000 1.128 45 P CA 2.314 65.370 63.100 -0.074 0.000 0.961 45 P CB 0.231 31.917 31.700 -0.023 0.000 0.782 46 L N -3.939 117.242 121.223 -0.069 0.000 2.250 46 L HA 0.464 4.805 4.340 0.003 0.000 0.252 46 L C -0.482 176.341 176.870 -0.079 0.000 1.054 46 L CA -0.982 53.789 54.840 -0.114 0.000 0.856 46 L CB 1.344 43.325 42.059 -0.131 0.000 1.443 46 L HN -0.332 nan 8.230 nan 0.000 0.427 47 D N -0.265 119.991 120.400 -0.240 0.000 2.168 47 D HA 0.557 5.199 4.640 0.003 0.000 0.246 47 D C -0.717 175.003 176.300 -0.968 0.000 1.050 47 D CA 0.223 53.782 54.000 -0.736 0.000 0.857 47 D CB 0.930 41.436 40.800 -0.489 0.000 1.169 47 D HN 0.388 nan 8.370 nan 0.000 0.453 48 F N -0.662 118.244 119.950 -1.740 0.000 2.852 48 F HA -0.254 4.275 4.527 0.002 0.000 0.289 48 F C 1.004 176.430 175.800 -0.623 0.000 0.780 48 F CA 0.536 57.908 58.000 -1.046 0.000 1.431 48 F CB -2.384 36.235 39.000 -0.635 0.000 1.567 48 F HN 0.310 nan 8.300 nan 0.000 0.437 49 T N -3.263 111.009 114.554 -0.470 0.000 2.906 49 T HA 0.748 5.100 4.350 0.003 0.000 0.283 49 T C 0.953 175.319 174.700 -0.556 0.000 1.098 49 T CA 0.199 61.899 62.100 -0.666 0.000 0.960 49 T CB 0.894 69.548 68.868 -0.356 0.000 1.776 49 T HN -0.110 nan 8.240 nan 0.000 0.594 50 F N -0.937 119.108 119.950 0.158 0.000 2.515 50 F HA 0.348 4.876 4.527 0.002 0.000 0.267 50 F C 2.643 178.526 175.800 0.139 0.000 0.923 50 F CA -0.474 57.616 58.000 0.150 0.000 1.107 50 F CB -1.207 37.855 39.000 0.103 0.000 1.175 50 F HN 0.221 nan 8.300 nan 0.000 0.742 51 V N 0.343 120.436 119.914 0.298 0.000 2.324 51 V HA -0.287 3.834 4.120 0.003 0.000 0.250 51 V C 2.318 178.502 176.094 0.151 0.000 1.060 51 V CA 2.252 64.664 62.300 0.187 0.000 1.042 51 V CB -1.099 30.821 31.823 0.162 0.000 0.650 51 V HN 0.361 nan 8.190 nan 0.000 0.450 52 S N 0.620 116.430 115.700 0.183 0.000 2.404 52 S HA -0.192 4.280 4.470 0.003 0.000 0.230 52 S C 0.254 174.904 174.600 0.084 0.000 1.046 52 S CA 2.303 60.616 58.200 0.188 0.000 1.135 52 S CB -1.812 61.581 63.200 0.322 0.000 1.056 52 S HN 0.602 nan 8.310 nan 0.000 0.426 53 P HA -0.180 nan 4.420 nan 0.000 0.217 53 P C 1.744 178.972 177.300 -0.120 0.000 1.148 53 P CA 2.094 65.149 63.100 -0.076 0.000 0.828 53 P CB -0.647 31.102 31.700 0.081 0.000 0.783 54 T N -2.105 112.435 114.554 -0.023 0.000 2.746 54 T HA -0.162 4.189 4.350 0.003 0.000 0.267 54 T C 1.816 176.439 174.700 -0.128 0.000 1.039 54 T CA 1.272 63.336 62.100 -0.059 0.000 1.142 54 T CB -0.803 68.056 68.868 -0.015 0.000 0.866 54 T HN 0.206 nan 8.240 nan 0.000 0.444 55 E N 0.956 121.083 120.200 -0.121 0.000 2.015 55 E HA -0.014 4.337 4.350 0.003 0.000 0.191 55 E C 2.322 178.778 176.600 -0.241 0.000 0.991 55 E CA 1.489 57.756 56.400 -0.221 0.000 0.802 55 E CB -0.361 29.279 29.700 -0.101 0.000 0.759 55 E HN 0.552 nan 8.360 nan 0.000 0.447 56 I N 1.224 121.714 120.570 -0.133 0.000 2.185 56 I HA -0.319 3.852 4.170 0.003 0.000 0.246 56 I C 2.419 178.471 176.117 -0.109 0.000 1.088 56 I CA 1.242 62.496 61.300 -0.077 0.000 1.347 56 I CB -0.407 37.407 38.000 -0.310 0.000 1.041 56 I HN 0.141 nan 8.210 nan 0.000 0.415 57 I N 0.638 121.100 120.570 -0.180 0.000 2.353 57 I HA -0.223 3.949 4.170 0.003 0.000 0.248 57 I C 2.854 178.898 176.117 -0.121 0.000 1.119 57 I CA 1.083 62.293 61.300 -0.149 0.000 1.417 57 I CB -0.486 37.420 38.000 -0.157 0.000 1.078 57 I HN 0.176 nan 8.210 nan 0.000 0.421 58 A N 1.121 123.824 122.820 -0.195 0.000 1.883 58 A HA -0.221 4.101 4.320 0.003 0.000 0.217 58 A C 2.053 179.542 177.584 -0.158 0.000 1.186 58 A CA 1.745 53.642 52.037 -0.233 0.000 0.624 58 A CB -0.874 17.887 19.000 -0.399 0.000 0.822 58 A HN 0.311 nan 8.150 nan 0.000 0.444 59 F N -0.067 119.814 119.950 -0.114 0.000 2.163 59 F HA -0.059 4.469 4.527 0.002 0.000 0.297 59 F C 2.924 178.704 175.800 -0.035 0.000 1.094 59 F CA 1.054 58.990 58.000 -0.106 0.000 1.290 59 F CB -0.976 37.832 39.000 -0.321 0.000 1.017 59 F HN 0.240 nan 8.300 nan 0.000 0.483 60 S N -0.320 115.464 115.700 0.141 0.000 2.420 60 S HA -0.187 4.285 4.470 0.003 0.000 0.237 60 S C 1.631 176.272 174.600 0.068 0.000 1.023 60 S CA 1.881 60.126 58.200 0.075 0.000 0.991 60 S CB -0.345 62.857 63.200 0.004 0.000 0.792 60 S HN 0.306 nan 8.310 nan 0.000 0.488 61 D N 0.796 121.234 120.400 0.063 0.000 2.232 61 D HA 0.090 4.732 4.640 0.003 0.000 0.220 61 D C 2.007 178.363 176.300 0.093 0.000 0.982 61 D CA 0.600 54.630 54.000 0.051 0.000 0.892 61 D CB -0.426 40.382 40.800 0.012 0.000 1.040 61 D HN 0.216 nan 8.370 nan 0.000 0.463 62 R N 1.466 122.045 120.500 0.131 0.000 2.397 62 R HA 0.049 4.391 4.340 0.003 0.000 0.213 62 R C 1.846 178.317 176.300 0.285 0.000 1.102 62 R CA 0.543 56.744 56.100 0.168 0.000 1.040 62 R CB -0.863 29.561 30.300 0.207 0.000 0.844 62 R HN 0.125 nan 8.270 nan 0.000 0.478 63 A N 1.822 124.814 122.820 0.287 0.000 1.909 63 A HA -0.291 4.031 4.320 0.003 0.000 0.221 63 A C 2.103 179.838 177.584 0.252 0.000 1.223 63 A CA 1.829 54.039 52.037 0.289 0.000 0.658 63 A CB -0.376 18.715 19.000 0.150 0.000 0.831 63 A HN 0.224 nan 8.150 nan 0.000 0.462 64 E N -0.354 119.933 120.200 0.145 0.000 2.065 64 E HA -0.234 4.117 4.350 0.003 0.000 0.201 64 E C 1.978 178.621 176.600 0.072 0.000 1.016 64 E CA 1.717 58.174 56.400 0.094 0.000 0.818 64 E CB -0.468 29.264 29.700 0.054 0.000 0.749 64 E HN 0.800 nan 8.360 nan 0.000 0.453 65 E N -0.719 119.495 120.200 0.024 0.000 2.147 65 E HA -0.207 4.145 4.350 0.003 0.000 0.199 65 E C 2.068 178.579 176.600 -0.149 0.000 1.005 65 E CA 1.166 57.506 56.400 -0.101 0.000 0.810 65 E CB -0.289 29.286 29.700 -0.209 0.000 0.736 65 E HN 0.260 nan 8.360 nan 0.000 0.460 66 F N 1.074 121.051 119.950 0.045 0.000 2.163 66 F HA -0.097 4.432 4.527 0.003 0.000 0.297 66 F C 2.336 178.160 175.800 0.041 0.000 1.094 66 F CA 0.737 58.762 58.000 0.042 0.000 1.290 66 F CB 0.029 39.050 39.000 0.036 0.000 1.017 66 F HN -0.189 nan 8.300 nan 0.000 0.483 67 K N 0.753 121.281 120.400 0.213 0.000 2.152 67 K HA -0.207 4.115 4.320 0.003 0.000 0.206 67 K C 1.898 178.556 176.600 0.097 0.000 1.048 67 K CA 1.240 57.611 56.287 0.141 0.000 0.933 67 K CB -0.501 32.066 32.500 0.112 0.000 0.721 67 K HN 0.207 nan 8.250 nan 0.000 0.447 68 K N 1.630 122.069 120.400 0.065 0.000 2.032 68 K HA -0.117 4.205 4.320 0.003 0.000 0.209 68 K C 1.459 178.083 176.600 0.040 0.000 1.048 68 K CA 1.314 57.621 56.287 0.034 0.000 0.927 68 K CB -0.425 32.074 32.500 -0.002 0.000 0.712 68 K HN 0.082 nan 8.250 nan 0.000 0.441 69 L N 2.032 123.278 121.223 0.039 0.000 2.777 69 L HA 0.109 4.451 4.340 0.003 0.000 0.244 69 L C 0.178 177.098 176.870 0.082 0.000 1.235 69 L CA 0.128 54.990 54.840 0.037 0.000 1.062 69 L CB -1.360 40.703 42.059 0.007 0.000 1.340 69 L HN 0.502 nan 8.230 nan 0.000 0.439 70 N N 0.365 119.125 118.700 0.100 0.000 2.702 70 N HA -0.262 4.480 4.740 0.003 0.000 0.255 70 N C -0.495 175.121 175.510 0.178 0.000 0.983 70 N CA 0.095 53.222 53.050 0.127 0.000 0.768 70 N CB -0.451 38.108 38.487 0.120 0.000 0.918 70 N HN 0.438 nan 8.380 nan 0.000 0.540 71 C N 1.580 120.998 119.300 0.196 0.000 2.396 71 C HA 0.467 4.928 4.460 0.003 0.000 0.321 71 C C 0.125 175.213 174.990 0.163 0.000 1.233 71 C CA -0.640 58.521 59.018 0.239 0.000 1.440 71 C CB 1.650 29.584 27.740 0.324 0.000 2.110 71 C HN 0.620 nan 8.230 nan 0.000 0.473 72 Q N 3.323 123.168 119.800 0.076 0.000 2.230 72 Q HA 0.736 5.077 4.340 0.003 0.000 0.248 72 Q C -1.121 174.768 176.000 -0.185 0.000 0.915 72 Q CA -0.125 55.632 55.803 -0.075 0.000 0.900 72 Q CB 1.497 30.098 28.738 -0.227 0.000 1.229 72 Q HN 0.671 nan 8.270 nan 0.000 0.439 73 V N 5.131 124.899 119.914 -0.243 0.000 2.604 73 V HA 0.623 4.745 4.120 0.003 0.000 0.305 73 V C -0.526 175.462 176.094 -0.176 0.000 1.043 73 V CA -0.663 61.460 62.300 -0.295 0.000 0.888 73 V CB 1.715 33.243 31.823 -0.491 0.000 0.995 73 V HN 0.767 nan 8.190 nan 0.000 0.429 74 I N 2.658 123.192 120.570 -0.059 0.000 2.644 74 I HA 0.705 4.876 4.170 0.003 0.000 0.291 74 I C 0.233 176.176 176.117 -0.290 0.000 1.180 74 I CA -0.513 60.741 61.300 -0.076 0.000 1.040 74 I CB 2.242 40.174 38.000 -0.114 0.000 1.255 74 I HN 0.711 nan 8.210 nan 0.000 0.422 75 G N 3.396 111.839 108.800 -0.595 0.000 2.489 75 G HA2 0.925 4.886 3.960 0.003 0.000 0.327 75 G HA3 0.925 4.886 3.960 0.003 0.000 0.327 75 G C -1.283 173.278 174.900 -0.564 0.000 1.189 75 G CA -0.693 43.561 45.100 -1.411 0.000 0.962 75 G HN 0.942 nan 8.290 nan 0.000 0.486 76 A N -0.308 122.190 122.820 -0.538 0.000 2.605 76 A HA 0.898 5.219 4.320 0.003 0.000 0.294 76 A C -0.256 177.015 177.584 -0.522 0.000 1.062 76 A CA 0.178 51.991 52.037 -0.373 0.000 0.682 76 A CB 1.301 19.957 19.000 -0.572 0.000 1.278 76 A HN 2.169 nan 8.150 nan 0.000 0.410 77 S N -0.914 114.567 115.700 -0.367 0.000 2.752 77 S HA 0.614 5.086 4.470 0.003 0.000 0.284 77 S C 0.505 175.017 174.600 -0.147 0.000 1.189 77 S CA 0.094 58.038 58.200 -0.426 0.000 0.835 77 S CB 0.713 63.432 63.200 -0.800 0.000 1.192 77 S HN 2.037 nan 8.310 nan 0.000 0.506 78 V N -1.814 118.018 119.914 -0.136 0.000 3.541 78 V HA 0.265 4.387 4.120 0.003 0.000 0.267 78 V C 0.049 176.090 176.094 -0.088 0.000 1.213 78 V CA 0.179 62.423 62.300 -0.094 0.000 1.149 78 V CB -1.176 30.592 31.823 -0.092 0.000 0.822 78 V HN 0.724 nan 8.190 nan 0.000 0.462 79 D N 3.051 123.411 120.400 -0.067 0.000 2.443 79 D HA 0.154 4.796 4.640 0.003 0.000 0.239 79 D C 0.854 177.049 176.300 -0.174 0.000 1.136 79 D CA 0.958 54.934 54.000 -0.041 0.000 0.879 79 D CB 1.557 42.408 40.800 0.084 0.000 1.195 79 D HN 0.628 nan 8.370 nan 0.000 0.443 80 S N 1.620 117.259 115.700 -0.102 0.000 2.587 80 S HA -0.073 4.398 4.470 0.003 0.000 0.260 80 S C 1.458 175.887 174.600 -0.285 0.000 1.353 80 S CA -0.272 57.855 58.200 -0.122 0.000 0.995 80 S CB 0.531 63.724 63.200 -0.012 0.000 0.912 80 S HN 0.600 nan 8.310 nan 0.000 0.568 81 H N 0.189 118.993 119.070 -0.443 0.000 2.470 81 H HA 0.035 4.593 4.556 0.003 0.000 0.289 81 H C 1.454 176.687 175.328 -0.157 0.000 1.033 81 H CA 0.867 56.660 56.048 -0.425 0.000 1.331 81 H CB -0.822 28.579 29.762 -0.601 0.000 1.414 81 H HN 0.594 nan 8.280 nan 0.000 0.545 82 F N 1.475 121.126 119.950 -0.499 0.000 2.134 82 F HA -0.129 4.400 4.527 0.003 0.000 0.299 82 F C 3.052 178.890 175.800 0.063 0.000 1.097 82 F CA 1.206 59.092 58.000 -0.191 0.000 1.264 82 F CB -0.906 37.928 39.000 -0.276 0.000 1.001 82 F HN 0.353 nan 8.300 nan 0.000 0.479 83 C N -0.355 119.090 119.300 0.242 0.000 2.446 83 C HA -0.190 4.272 4.460 0.003 0.000 0.277 83 C C 2.929 178.122 174.990 0.340 0.000 1.275 83 C CA 1.113 60.305 59.018 0.291 0.000 1.727 83 C CB -1.237 26.635 27.740 0.220 0.000 2.010 83 C HN 0.426 nan 8.230 nan 0.000 0.486 84 H N 0.355 119.526 119.070 0.168 0.000 2.289 84 H HA -0.108 4.449 4.556 0.002 0.000 0.296 84 H C 1.951 177.426 175.328 0.245 0.000 1.091 84 H CA 2.229 58.404 56.048 0.210 0.000 1.274 84 H CB -0.883 29.004 29.762 0.208 0.000 1.364 84 H HN 0.482 nan 8.280 nan 0.000 0.490 85 L N 0.533 122.002 121.223 0.411 0.000 1.989 85 L HA -0.117 4.225 4.340 0.003 0.000 0.211 85 L C 2.422 179.466 176.870 0.291 0.000 1.071 85 L CA 2.110 57.143 54.840 0.321 0.000 0.749 85 L CB -1.231 41.050 42.059 0.371 0.000 0.890 85 L HN 0.250 nan 8.230 nan 0.000 0.431 86 A N -1.451 121.574 122.820 0.342 0.000 1.986 86 A HA -0.294 4.028 4.320 0.003 0.000 0.220 86 A C 2.127 179.991 177.584 0.467 0.000 1.171 86 A CA 1.943 54.203 52.037 0.371 0.000 0.640 86 A CB -1.388 17.856 19.000 0.408 0.000 0.811 86 A HN 0.778 nan 8.150 nan 0.000 0.451 87 W N 1.008 122.375 121.300 0.113 0.000 2.443 87 W HA -0.052 4.610 4.660 0.003 0.000 0.296 87 W C 1.861 178.374 176.519 -0.010 0.000 1.202 87 W CA 1.147 58.437 57.345 -0.092 0.000 1.312 87 W CB -0.571 28.542 29.460 -0.577 0.000 1.120 87 W HN 0.484 nan 8.180 nan 0.000 0.536 88 I N 0.097 120.726 120.570 0.099 0.000 2.394 88 I HA -0.102 4.070 4.170 0.003 0.000 0.251 88 I C 0.843 176.976 176.117 0.026 0.000 1.136 88 I CA 1.742 63.010 61.300 -0.053 0.000 1.425 88 I CB -1.150 36.833 38.000 -0.028 0.000 1.079 88 I HN -0.221 nan 8.210 nan 0.000 0.425 89 N N 1.738 120.509 118.700 0.118 0.000 2.843 89 N HA 0.165 4.907 4.740 0.003 0.000 0.284 89 N C -0.803 174.801 175.510 0.158 0.000 1.274 89 N CA 0.241 53.363 53.050 0.120 0.000 1.045 89 N CB -0.173 38.394 38.487 0.133 0.000 1.370 89 N HN 0.416 nan 8.380 nan 0.000 0.525 90 T N 1.523 116.166 114.554 0.149 0.000 2.928 90 T HA 0.279 4.631 4.350 0.003 0.000 0.296 90 T C -2.730 172.034 174.700 0.107 0.000 1.000 90 T CA -1.228 60.986 62.100 0.189 0.000 0.989 90 T CB 2.776 71.867 68.868 0.372 0.000 1.005 90 T HN 0.036 nan 8.240 nan 0.000 0.442 91 P HA 0.028 nan 4.420 nan 0.000 0.260 91 P C 0.563 177.896 177.300 0.055 0.000 1.185 91 P CA 0.001 63.135 63.100 0.057 0.000 0.763 91 P CB 0.886 32.620 31.700 0.057 0.000 0.776 92 K N 3.316 123.723 120.400 0.012 0.000 2.442 92 K HA -0.210 4.112 4.320 0.003 0.000 0.200 92 K C 1.664 178.282 176.600 0.031 0.000 1.045 92 K CA 1.304 57.587 56.287 -0.006 0.000 0.937 92 K CB -0.072 32.403 32.500 -0.043 0.000 0.757 92 K HN 0.051 nan 8.250 nan 0.000 0.474 93 K N 1.200 121.625 120.400 0.042 0.000 2.211 93 K HA -0.116 4.205 4.320 0.003 0.000 0.203 93 K C 0.822 177.466 176.600 0.072 0.000 1.050 93 K CA 1.363 57.678 56.287 0.047 0.000 0.945 93 K CB 0.219 32.743 32.500 0.040 0.000 0.732 93 K HN 0.433 nan 8.250 nan 0.000 0.451 94 Q N -1.609 118.252 119.800 0.102 0.000 2.233 94 Q HA 0.318 4.659 4.340 0.003 0.000 0.340 94 Q C 0.294 176.422 176.000 0.215 0.000 0.899 94 Q CA 0.133 56.017 55.803 0.136 0.000 1.139 94 Q CB 0.544 29.355 28.738 0.121 0.000 1.273 94 Q HN 0.219 nan 8.270 nan 0.000 0.431 95 G N 0.001 108.931 108.800 0.217 0.000 2.176 95 G HA2 -0.278 3.684 3.960 0.003 0.000 0.253 95 G HA3 -0.278 3.684 3.960 0.003 0.000 0.253 95 G C 0.499 175.632 174.900 0.389 0.000 0.979 95 G CA -0.296 45.003 45.100 0.332 0.000 0.641 95 G HN 0.743 nan 8.290 nan 0.000 0.530 96 G N -0.827 108.114 108.800 0.236 0.000 2.631 96 G HA2 0.512 4.473 3.960 0.003 0.000 0.271 96 G HA3 0.512 4.473 3.960 0.003 0.000 0.271 96 G C 1.116 175.782 174.900 -0.389 0.000 1.302 96 G CA 0.074 45.197 45.100 0.038 0.000 1.002 96 G HN 0.578 nan 8.290 nan 0.000 0.519 97 L N -0.022 120.836 121.223 -0.608 0.000 2.500 97 L HA 0.319 4.660 4.340 0.003 0.000 0.219 97 L C 1.667 178.364 176.870 -0.289 0.000 1.057 97 L CA 0.642 55.124 54.840 -0.597 0.000 0.854 97 L CB -0.623 40.945 42.059 -0.819 0.000 1.078 97 L HN 0.996 nan 8.230 nan 0.000 0.480 98 G N 0.750 109.439 108.800 -0.186 0.000 2.804 98 G HA2 -0.221 3.740 3.960 0.003 0.000 0.230 98 G HA3 -0.221 3.740 3.960 0.003 0.000 0.230 98 G C -2.520 172.325 174.900 -0.092 0.000 1.386 98 G CA -1.038 44.005 45.100 -0.096 0.000 0.875 98 G HN 0.043 nan 8.290 nan 0.000 0.557 99 P HA 0.162 nan 4.420 nan 0.000 0.263 99 P C 0.200 177.468 177.300 -0.053 0.000 1.168 99 P CA 0.722 63.798 63.100 -0.040 0.000 0.759 99 P CB 0.284 31.970 31.700 -0.024 0.000 0.782 100 M N 3.267 122.843 119.600 -0.040 0.000 2.383 100 M HA 0.229 4.711 4.480 0.003 0.000 0.325 100 M C 0.725 177.022 176.300 -0.005 0.000 1.092 100 M CA -0.315 54.964 55.300 -0.035 0.000 0.961 100 M CB 1.942 34.516 32.600 -0.044 0.000 1.672 100 M HN 0.233 nan 8.290 nan 0.000 0.438 101 N N 1.257 119.962 118.700 0.008 0.000 2.254 101 N HA 0.177 4.919 4.740 0.003 0.000 0.190 101 N C -0.184 175.344 175.510 0.031 0.000 1.107 101 N CA 0.242 53.306 53.050 0.024 0.000 0.869 101 N CB 1.121 39.630 38.487 0.036 0.000 0.983 101 N HN 0.450 nan 8.380 nan 0.000 0.487 102 I N 1.309 121.895 120.570 0.027 0.000 2.707 102 I HA 0.382 4.554 4.170 0.003 0.000 0.309 102 I C -2.368 173.763 176.117 0.023 0.000 1.001 102 I CA -2.552 58.764 61.300 0.028 0.000 1.129 102 I CB 1.914 39.951 38.000 0.061 0.000 1.308 102 I HN -0.158 nan 8.210 nan 0.000 0.466 103 P HA 0.379 nan 4.420 nan 0.000 0.296 103 P C -1.471 175.846 177.300 0.029 0.000 1.301 103 P CA -0.522 62.599 63.100 0.035 0.000 0.862 103 P CB 0.978 32.700 31.700 0.038 0.000 1.046 104 L N 3.418 124.691 121.223 0.083 0.000 2.276 104 L HA 0.334 4.675 4.340 0.003 0.000 0.286 104 L C -0.108 176.913 176.870 0.253 0.000 1.024 104 L CA -0.622 54.290 54.840 0.119 0.000 0.826 104 L CB 1.124 43.209 42.059 0.044 0.000 1.211 104 L HN 0.130 nan 8.230 nan 0.000 0.422 105 V N 2.501 122.493 119.914 0.129 0.000 2.583 105 V HA 0.322 4.444 4.120 0.003 0.000 0.287 105 V C 0.632 176.760 176.094 0.058 0.000 1.051 105 V CA -0.226 62.107 62.300 0.054 0.000 1.010 105 V CB 1.738 33.513 31.823 -0.080 0.000 0.988 105 V HN 0.841 nan 8.190 nan 0.000 0.478 106 S N 2.856 118.506 115.700 -0.084 0.000 2.438 106 S HA 0.309 4.781 4.470 0.003 0.000 0.316 106 S C -0.416 174.107 174.600 -0.129 0.000 1.084 106 S CA -0.629 57.453 58.200 -0.197 0.000 1.107 106 S CB 0.565 63.586 63.200 -0.299 0.000 0.981 106 S HN 0.863 nan 8.310 nan 0.000 0.466 107 D N 5.736 126.078 120.400 -0.096 0.000 2.551 107 D HA 0.367 5.009 4.640 0.003 0.000 0.294 107 D C -1.280 174.990 176.300 -0.050 0.000 1.201 107 D CA -2.101 51.868 54.000 -0.051 0.000 0.941 107 D CB 1.078 41.884 40.800 0.010 0.000 0.995 107 D HN 0.309 nan 8.370 nan 0.000 0.502 108 P HA -0.107 nan 4.420 nan 0.000 0.222 108 P C 1.017 178.299 177.300 -0.030 0.000 1.153 108 P CA 0.502 63.576 63.100 -0.043 0.000 0.798 108 P CB 0.428 32.107 31.700 -0.034 0.000 0.796 109 K N -0.378 120.009 120.400 -0.022 0.000 2.439 109 K HA 0.005 4.326 4.320 0.003 0.000 0.197 109 K C 0.838 177.429 176.600 -0.015 0.000 1.041 109 K CA 0.099 56.378 56.287 -0.013 0.000 0.970 109 K CB -0.437 32.062 32.500 -0.002 0.000 0.773 109 K HN -0.083 nan 8.250 nan 0.000 0.479 110 R N -1.093 119.393 120.500 -0.022 0.000 4.016 110 R HA -0.170 4.172 4.340 0.003 0.000 0.385 110 R C 1.383 177.673 176.300 -0.017 0.000 1.158 110 R CA 1.525 57.605 56.100 -0.034 0.000 1.117 110 R CB -2.947 27.326 30.300 -0.045 0.000 1.635 110 R HN 0.534 nan 8.270 nan 0.000 0.560 111 T N -2.361 112.198 114.554 0.008 0.000 2.732 111 T HA -0.106 4.246 4.350 0.003 0.000 0.261 111 T C 1.726 176.470 174.700 0.073 0.000 1.040 111 T CA 1.055 63.174 62.100 0.031 0.000 1.145 111 T CB -0.332 68.558 68.868 0.037 0.000 0.866 111 T HN 0.317 nan 8.240 nan 0.000 0.427 112 I N 2.703 123.341 120.570 0.114 0.000 2.264 112 I HA 0.067 4.239 4.170 0.003 0.000 0.248 112 I C 2.580 178.850 176.117 0.255 0.000 1.111 112 I CA 1.218 62.656 61.300 0.230 0.000 1.382 112 I CB -1.071 37.032 38.000 0.171 0.000 1.060 112 I HN 0.307 nan 8.210 nan 0.000 0.418 113 A N 0.220 123.078 122.820 0.064 0.000 1.865 113 A HA -0.304 4.018 4.320 0.003 0.000 0.217 113 A C 2.369 179.886 177.584 -0.113 0.000 1.191 113 A CA 2.166 54.047 52.037 -0.260 0.000 0.623 113 A CB -1.169 17.645 19.000 -0.311 0.000 0.826 113 A HN 0.629 nan 8.150 nan 0.000 0.444 114 Q N 0.054 119.829 119.800 -0.041 0.000 2.133 114 Q HA -0.245 4.097 4.340 0.003 0.000 0.208 114 Q C 1.469 177.471 176.000 0.004 0.000 0.991 114 Q CA 2.364 58.156 55.803 -0.018 0.000 0.867 114 Q CB -0.489 28.244 28.738 -0.008 0.000 0.911 114 Q HN 0.606 nan 8.270 nan 0.000 0.417 115 D N -1.263 119.167 120.400 0.050 0.000 2.149 115 D HA -0.162 4.480 4.640 0.003 0.000 0.198 115 D C 0.958 177.178 176.300 -0.132 0.000 0.990 115 D CA 1.095 55.099 54.000 0.006 0.000 0.839 115 D CB -0.089 40.774 40.800 0.105 0.000 0.948 115 D HN 0.420 nan 8.370 nan 0.000 0.460 116 Y N -0.505 119.727 120.300 -0.112 0.000 2.466 116 Y HA 0.275 4.827 4.550 0.003 0.000 0.272 116 Y C 1.625 177.494 175.900 -0.051 0.000 1.169 116 Y CA 0.306 58.274 58.100 -0.220 0.000 1.285 116 Y CB 0.368 38.534 38.460 -0.491 0.000 1.078 116 Y HN -0.039 nan 8.280 nan 0.000 0.523 117 G N 0.855 109.683 108.800 0.047 0.000 2.295 117 G HA2 -0.252 3.710 3.960 0.003 0.000 0.287 117 G HA3 -0.252 3.710 3.960 0.003 0.000 0.287 117 G C 0.496 175.465 174.900 0.115 0.000 1.055 117 G CA 0.686 45.823 45.100 0.063 0.000 0.922 117 G HN 0.607 nan 8.290 nan 0.000 0.503 118 V N -2.781 117.168 119.914 0.058 0.000 3.253 118 V HA 0.628 4.750 4.120 0.003 0.000 0.320 118 V C 0.820 176.943 176.094 0.048 0.000 1.442 118 V CA 0.223 62.582 62.300 0.099 0.000 1.097 118 V CB 0.463 32.284 31.823 -0.004 0.000 1.008 118 V HN 0.645 nan 8.190 nan 0.000 0.463 119 L N 1.952 123.157 121.223 -0.030 0.000 2.281 119 L HA 0.452 4.794 4.340 0.003 0.000 0.285 119 L C 0.599 177.448 176.870 -0.035 0.000 1.074 119 L CA -0.246 54.538 54.840 -0.094 0.000 0.817 119 L CB 0.912 42.909 42.059 -0.103 0.000 1.168 119 L HN 0.205 nan 8.230 nan 0.000 0.434 120 K N 4.996 125.269 120.400 -0.212 0.000 2.307 120 K HA 0.216 4.537 4.320 0.003 0.000 0.240 120 K C 1.151 177.674 176.600 -0.128 0.000 1.214 120 K CA 0.440 56.599 56.287 -0.213 0.000 1.149 120 K CB 0.423 32.496 32.500 -0.712 0.000 1.668 120 K HN 0.920 nan 8.250 nan 0.000 0.314 121 A N 2.823 125.613 122.820 -0.051 0.000 1.929 121 A HA -0.302 4.019 4.320 0.003 0.000 0.221 121 A C 1.502 179.061 177.584 -0.043 0.000 1.211 121 A CA 2.485 54.497 52.037 -0.042 0.000 0.657 121 A CB -0.732 18.259 19.000 -0.014 0.000 0.827 121 A HN 0.942 nan 8.150 nan 0.000 0.462 122 D N -1.546 118.837 120.400 -0.028 0.000 2.389 122 D HA -0.120 4.521 4.640 0.003 0.000 0.221 122 D C 1.318 177.591 176.300 -0.044 0.000 0.974 122 D CA 1.526 55.512 54.000 -0.023 0.000 0.923 122 D CB -0.102 40.697 40.800 -0.002 0.000 0.892 122 D HN 0.712 nan 8.370 nan 0.000 0.518 123 E N -1.265 118.888 120.200 -0.077 0.000 2.702 123 E HA 0.200 4.552 4.350 0.003 0.000 0.225 123 E C 1.130 177.668 176.600 -0.103 0.000 0.942 123 E CA 0.371 56.715 56.400 -0.092 0.000 1.210 123 E CB 0.337 29.963 29.700 -0.122 0.000 1.143 123 E HN 0.200 nan 8.360 nan 0.000 0.544 124 G N 1.731 110.469 108.800 -0.103 0.000 2.258 124 G HA2 -0.269 3.693 3.960 0.003 0.000 0.274 124 G HA3 -0.269 3.693 3.960 0.003 0.000 0.274 124 G C -0.174 174.648 174.900 -0.129 0.000 1.021 124 G CA 0.973 46.014 45.100 -0.099 0.000 0.798 124 G HN 0.227 nan 8.290 nan 0.000 0.507 125 I N 0.387 120.847 120.570 -0.183 0.000 2.647 125 I HA 0.585 4.757 4.170 0.003 0.000 0.295 125 I C 0.752 176.679 176.117 -0.316 0.000 1.078 125 I CA -0.409 60.758 61.300 -0.221 0.000 1.048 125 I CB 2.040 39.913 38.000 -0.212 0.000 1.239 125 I HN 0.347 nan 8.210 nan 0.000 0.421 126 S N 4.201 119.733 115.700 -0.280 0.000 2.641 126 S HA 0.598 5.070 4.470 0.003 0.000 0.261 126 S C -0.170 174.242 174.600 -0.313 0.000 1.257 126 S CA -0.201 57.819 58.200 -0.299 0.000 0.983 126 S CB 0.627 63.657 63.200 -0.283 0.000 0.990 126 S HN 0.261 nan 8.310 nan 0.000 0.572 127 F N -0.244 119.661 119.950 -0.075 0.000 2.611 127 F HA 0.527 5.055 4.527 0.001 0.000 0.374 127 F C 1.194 177.029 175.800 0.059 0.000 1.110 127 F CA -1.282 56.717 58.000 -0.002 0.000 1.090 127 F CB 1.039 40.034 39.000 -0.008 0.000 1.388 127 F HN 0.425 nan 8.300 nan 0.000 0.501 128 R N 0.568 121.280 120.500 0.354 0.000 3.710 128 R HA 0.309 4.651 4.340 0.003 0.000 0.201 128 R C -0.121 176.286 176.300 0.178 0.000 1.641 128 R CA -0.321 55.936 56.100 0.262 0.000 1.390 128 R CB -0.579 29.851 30.300 0.217 0.000 1.341 128 R HN 0.651 nan 8.270 nan 0.000 0.728 129 G N 1.484 110.398 108.800 0.190 0.000 2.356 129 G HA2 0.361 4.323 3.960 0.003 0.000 0.298 129 G HA3 0.361 4.323 3.960 0.003 0.000 0.298 129 G C -0.986 173.846 174.900 -0.114 0.000 1.145 129 G CA -0.383 44.705 45.100 -0.020 0.000 0.850 129 G HN 0.221 nan 8.290 nan 0.000 0.487 130 L N 2.538 123.504 121.223 -0.428 0.000 2.381 130 L HA 0.687 5.029 4.340 0.003 0.000 0.274 130 L C -1.686 174.886 176.870 -0.498 0.000 0.988 130 L CA -0.784 53.911 54.840 -0.242 0.000 0.824 130 L CB 1.452 43.504 42.059 -0.013 0.000 1.263 130 L HN 0.438 nan 8.230 nan 0.000 0.410 131 F N 5.573 125.653 119.950 0.217 0.000 2.499 131 F HA 0.492 5.019 4.527 0.001 0.000 0.333 131 F C 0.323 176.266 175.800 0.238 0.000 1.138 131 F CA -0.582 57.579 58.000 0.269 0.000 0.945 131 F CB 1.601 40.845 39.000 0.407 0.000 1.181 131 F HN 0.203 nan 8.300 nan 0.000 0.435 132 I N 5.847 126.617 120.570 0.333 0.000 2.306 132 I HA 0.339 4.511 4.170 0.003 0.000 0.288 132 I C -0.529 175.676 176.117 0.147 0.000 1.036 132 I CA -0.489 60.964 61.300 0.256 0.000 1.221 132 I CB 0.949 39.115 38.000 0.277 0.000 1.385 132 I HN 0.488 nan 8.210 nan 0.000 0.472 133 I N 6.265 126.893 120.570 0.097 0.000 2.474 133 I HA 0.419 4.591 4.170 0.003 0.000 0.294 133 I C -0.599 175.311 176.117 -0.345 0.000 1.005 133 I CA -0.356 60.905 61.300 -0.065 0.000 1.113 133 I CB 1.764 39.789 38.000 0.042 0.000 1.289 133 I HN 0.547 nan 8.210 nan 0.000 0.436 134 D N 5.172 125.194 120.400 -0.631 0.000 2.440 134 D HA 0.099 4.741 4.640 0.003 0.000 0.269 134 D C 0.780 176.720 176.300 -0.600 0.000 1.249 134 D CA -0.011 53.242 54.000 -1.245 0.000 1.055 134 D CB 0.385 40.483 40.800 -1.170 0.000 1.104 134 D HN 0.600 nan 8.370 nan 0.000 0.561 135 D N -0.540 119.589 120.400 -0.452 0.000 2.182 135 D HA -0.226 4.415 4.640 0.003 0.000 0.201 135 D C 1.195 177.438 176.300 -0.094 0.000 0.986 135 D CA 1.364 55.295 54.000 -0.115 0.000 0.847 135 D CB -0.466 40.361 40.800 0.045 0.000 0.942 135 D HN 0.480 nan 8.370 nan 0.000 0.467 136 K N -0.655 119.676 120.400 -0.115 0.000 2.525 136 K HA 0.224 4.546 4.320 0.003 0.000 0.192 136 K C 1.268 177.812 176.600 -0.094 0.000 1.029 136 K CA 0.546 56.784 56.287 -0.082 0.000 1.029 136 K CB 0.114 32.572 32.500 -0.071 0.000 0.814 136 K HN 0.329 nan 8.250 nan 0.000 0.503 137 G N 2.122 110.847 108.800 -0.124 0.000 2.141 137 G HA2 -0.245 3.716 3.960 0.003 0.000 0.242 137 G HA3 -0.245 3.716 3.960 0.003 0.000 0.242 137 G C -0.051 174.793 174.900 -0.094 0.000 0.982 137 G CA 0.207 45.244 45.100 -0.105 0.000 0.662 137 G HN 0.355 nan 8.290 nan 0.000 0.527 138 I N -0.445 120.054 120.570 -0.118 0.000 2.404 138 I HA 0.798 4.969 4.170 0.003 0.000 0.293 138 I C 0.234 176.297 176.117 -0.091 0.000 0.992 138 I CA -1.980 59.269 61.300 -0.085 0.000 1.149 138 I CB 1.429 39.380 38.000 -0.082 0.000 1.315 138 I HN 0.197 nan 8.210 nan 0.000 0.446 139 L N 7.622 128.835 121.223 -0.017 0.000 2.660 139 L HA 0.204 4.546 4.340 0.003 0.000 0.272 139 L C 0.703 177.549 176.870 -0.040 0.000 1.194 139 L CA 0.898 55.756 54.840 0.031 0.000 0.945 139 L CB -0.216 41.905 42.059 0.103 0.000 1.212 139 L HN 0.710 nan 8.230 nan 0.000 0.490 140 R N 2.731 123.150 120.500 -0.136 0.000 2.307 140 R HA 0.285 4.627 4.340 0.003 0.000 0.200 140 R C -0.068 176.091 176.300 -0.235 0.000 0.893 140 R CA 0.240 56.122 56.100 -0.363 0.000 1.042 140 R CB 0.080 29.845 30.300 -0.892 0.000 1.059 140 R HN 0.737 nan 8.270 nan 0.000 0.530 141 Q N 0.846 120.651 119.800 0.009 0.000 2.438 141 Q HA 0.323 4.665 4.340 0.003 0.000 0.272 141 Q C -1.639 174.488 176.000 0.212 0.000 0.994 141 Q CA -0.421 55.484 55.803 0.170 0.000 0.887 141 Q CB 2.441 31.369 28.738 0.315 0.000 1.432 141 Q HN 0.186 nan 8.270 nan 0.000 0.392 142 I N -0.170 120.507 120.570 0.179 0.000 2.466 142 I HA 0.644 4.816 4.170 0.003 0.000 0.289 142 I C -0.829 175.290 176.117 0.004 0.000 1.026 142 I CA -0.721 60.638 61.300 0.097 0.000 1.078 142 I CB 2.364 40.502 38.000 0.230 0.000 1.249 142 I HN 0.308 nan 8.210 nan 0.000 0.429 143 T N 7.249 121.730 114.554 -0.121 0.000 2.812 143 T HA 0.699 5.051 4.350 0.003 0.000 0.282 143 T C -0.362 174.255 174.700 -0.138 0.000 0.990 143 T CA -0.328 61.725 62.100 -0.079 0.000 0.960 143 T CB 1.634 70.491 68.868 -0.018 0.000 0.948 143 T HN 0.478 nan 8.240 nan 0.000 0.438 144 I N 3.647 124.172 120.570 -0.076 0.000 2.534 144 I HA 0.403 4.574 4.170 0.003 0.000 0.288 144 I C -0.776 175.309 176.117 -0.053 0.000 1.077 144 I CA -0.941 60.316 61.300 -0.072 0.000 1.051 144 I CB 1.996 39.939 38.000 -0.096 0.000 1.234 144 I HN 0.413 nan 8.210 nan 0.000 0.425 145 N N 3.997 122.691 118.700 -0.009 0.000 2.314 145 N HA 0.275 5.016 4.740 0.003 0.000 0.304 145 N C -0.817 174.710 175.510 0.028 0.000 1.073 145 N CA -0.609 52.446 53.050 0.009 0.000 0.822 145 N CB 2.096 40.614 38.487 0.051 0.000 1.280 145 N HN 0.555 nan 8.380 nan 0.000 0.489 146 D N 0.859 121.264 120.400 0.007 0.000 2.352 146 D HA -0.010 4.632 4.640 0.003 0.000 0.238 146 D C 1.506 177.919 176.300 0.189 0.000 1.286 146 D CA -0.305 53.736 54.000 0.068 0.000 0.923 146 D CB 0.921 41.748 40.800 0.045 0.000 1.146 146 D HN 0.205 nan 8.370 nan 0.000 0.471 147 L N 1.721 123.101 121.223 0.262 0.000 2.013 147 L HA -0.151 4.191 4.340 0.003 0.000 0.212 147 L C -0.515 176.448 176.870 0.155 0.000 1.073 147 L CA 1.949 56.915 54.840 0.210 0.000 0.753 147 L CB -2.297 39.867 42.059 0.176 0.000 0.890 147 L HN 0.444 nan 8.230 nan 0.000 0.432 148 P HA -0.109 nan 4.420 nan 0.000 0.215 148 P C 0.459 177.815 177.300 0.093 0.000 1.157 148 P CA 0.873 64.036 63.100 0.105 0.000 0.874 148 P CB 0.101 31.851 31.700 0.082 0.000 0.790 149 V N -0.099 119.863 119.914 0.080 0.000 2.407 149 V HA 0.482 4.604 4.120 0.003 0.000 0.278 149 V C 1.099 177.232 176.094 0.064 0.000 1.037 149 V CA -0.595 61.742 62.300 0.062 0.000 0.900 149 V CB 0.743 32.592 31.823 0.043 0.000 0.983 149 V HN 0.077 nan 8.190 nan 0.000 0.459 150 G N 4.450 113.279 108.800 0.049 0.000 2.653 150 G HA2 0.398 4.360 3.960 0.003 0.000 0.265 150 G HA3 0.398 4.360 3.960 0.003 0.000 0.265 150 G C -0.012 174.896 174.900 0.013 0.000 1.237 150 G CA -0.443 44.678 45.100 0.035 0.000 0.946 150 G HN 0.659 nan 8.290 nan 0.000 0.522 151 R N -1.474 119.018 120.500 -0.013 0.000 2.603 151 R HA 0.582 4.924 4.340 0.003 0.000 0.231 151 R C -0.248 176.013 176.300 -0.066 0.000 1.263 151 R CA -0.472 55.619 56.100 -0.016 0.000 1.102 151 R CB 1.111 31.423 30.300 0.020 0.000 1.527 151 R HN 0.462 nan 8.270 nan 0.000 0.554 152 S N -0.044 115.635 115.700 -0.036 0.000 2.653 152 S HA 0.145 4.617 4.470 0.003 0.000 0.272 152 S C 0.862 175.453 174.600 -0.015 0.000 1.221 152 S CA -0.688 57.483 58.200 -0.047 0.000 1.149 152 S CB 1.013 64.208 63.200 -0.009 0.000 1.029 152 S HN 0.400 nan 8.310 nan 0.000 0.481 153 V N 4.371 124.214 119.914 -0.118 0.000 2.453 153 V HA -0.183 3.938 4.120 0.003 0.000 0.252 153 V C 2.008 178.169 176.094 0.111 0.000 1.068 153 V CA 2.374 64.692 62.300 0.030 0.000 1.070 153 V CB -0.755 30.990 31.823 -0.130 0.000 0.664 153 V HN 0.724 nan 8.190 nan 0.000 0.461 154 D N -0.293 120.117 120.400 0.016 0.000 2.077 154 D HA -0.189 4.453 4.640 0.003 0.000 0.193 154 D C 2.232 178.554 176.300 0.037 0.000 0.989 154 D CA 1.569 55.571 54.000 0.003 0.000 0.831 154 D CB -0.254 40.534 40.800 -0.021 0.000 0.979 154 D HN 0.453 nan 8.370 nan 0.000 0.449 155 E N 0.155 120.384 120.200 0.047 0.000 2.097 155 E HA -0.174 4.178 4.350 0.003 0.000 0.196 155 E C 1.838 178.510 176.600 0.119 0.000 1.000 155 E CA 0.918 57.359 56.400 0.068 0.000 0.804 155 E CB -0.367 29.369 29.700 0.059 0.000 0.740 155 E HN 0.218 nan 8.360 nan 0.000 0.454 156 I N 0.079 120.755 120.570 0.176 0.000 2.286 156 I HA -0.202 3.970 4.170 0.003 0.000 0.248 156 I C 2.090 178.362 176.117 0.258 0.000 1.115 156 I CA 0.683 62.139 61.300 0.261 0.000 1.392 156 I CB -0.553 37.682 38.000 0.391 0.000 1.065 156 I HN 0.222 nan 8.210 nan 0.000 0.418 157 L N 0.275 121.603 121.223 0.174 0.000 2.083 157 L HA -0.154 4.188 4.340 0.003 0.000 0.209 157 L C 2.611 179.508 176.870 0.044 0.000 1.083 157 L CA 1.619 56.464 54.840 0.009 0.000 0.752 157 L CB -0.939 41.028 42.059 -0.154 0.000 0.899 157 L HN 0.228 nan 8.230 nan 0.000 0.433 158 R N -0.934 119.608 120.500 0.071 0.000 2.081 158 R HA -0.146 4.196 4.340 0.003 0.000 0.235 158 R C 2.272 178.653 176.300 0.136 0.000 1.131 158 R CA 1.335 57.499 56.100 0.106 0.000 0.960 158 R CB -0.171 30.185 30.300 0.093 0.000 0.856 158 R HN 0.334 nan 8.270 nan 0.000 0.436 159 L N -0.020 121.275 121.223 0.121 0.000 1.976 159 L HA -0.186 4.156 4.340 0.003 0.000 0.209 159 L C 2.495 179.469 176.870 0.173 0.000 1.071 159 L CA 1.203 56.105 54.840 0.103 0.000 0.746 159 L CB -0.639 41.556 42.059 0.228 0.000 0.890 159 L HN 0.034 nan 8.230 nan 0.000 0.432 160 V N -0.356 119.698 119.914 0.234 0.000 2.250 160 V HA -0.393 3.729 4.120 0.003 0.000 0.250 160 V C 2.538 178.643 176.094 0.019 0.000 1.060 160 V CA 2.037 64.430 62.300 0.155 0.000 1.030 160 V CB -0.725 31.183 31.823 0.142 0.000 0.643 160 V HN 0.490 nan 8.190 nan 0.000 0.445 161 Q N -0.500 119.334 119.800 0.057 0.000 2.014 161 Q HA -0.272 4.070 4.340 0.003 0.000 0.207 161 Q C 2.433 178.474 176.000 0.069 0.000 0.993 161 Q CA 2.205 58.071 55.803 0.103 0.000 0.850 161 Q CB -0.532 28.327 28.738 0.202 0.000 0.916 161 Q HN 0.695 nan 8.270 nan 0.000 0.417 162 A N 0.595 123.372 122.820 -0.073 0.000 1.849 162 A HA -0.241 4.081 4.320 0.003 0.000 0.217 162 A C 1.835 179.181 177.584 -0.396 0.000 1.202 162 A CA 1.846 53.498 52.037 -0.642 0.000 0.629 162 A CB -1.189 17.384 19.000 -0.713 0.000 0.834 162 A HN 0.352 nan 8.150 nan 0.000 0.447 163 F N 0.362 120.248 119.950 -0.106 0.000 2.043 163 F HA -0.293 4.236 4.527 0.002 0.000 0.297 163 F C 2.836 178.645 175.800 0.015 0.000 1.118 163 F CA 2.035 60.034 58.000 -0.001 0.000 1.202 163 F CB -1.014 38.073 39.000 0.145 0.000 0.965 163 F HN 0.344 nan 8.300 nan 0.000 0.482 164 Q N -0.851 119.022 119.800 0.122 0.000 2.096 164 Q HA -0.288 4.054 4.340 0.003 0.000 0.208 164 Q C 2.222 178.286 176.000 0.107 0.000 0.993 164 Q CA 2.217 58.055 55.803 0.057 0.000 0.862 164 Q CB -0.893 27.796 28.738 -0.082 0.000 0.915 164 Q HN 0.469 nan 8.270 nan 0.000 0.416 165 F N 2.052 121.949 119.950 -0.088 0.000 2.043 165 F HA -0.287 4.241 4.527 0.002 0.000 0.297 165 F C 2.704 178.447 175.800 -0.096 0.000 1.121 165 F CA 2.286 60.186 58.000 -0.166 0.000 1.199 165 F CB -0.804 38.012 39.000 -0.307 0.000 0.968 165 F HN 0.158 nan 8.300 nan 0.000 0.478 166 T N -2.405 112.146 114.554 -0.005 0.000 2.803 166 T HA -0.221 4.131 4.350 0.003 0.000 0.269 166 T C 1.492 176.190 174.700 -0.004 0.000 1.052 166 T CA 1.803 63.877 62.100 -0.043 0.000 1.136 166 T CB -0.945 67.939 68.868 0.027 0.000 0.864 166 T HN 0.329 nan 8.240 nan 0.000 0.467 167 D N 0.871 121.313 120.400 0.071 0.000 2.263 167 D HA -0.008 4.634 4.640 0.003 0.000 0.208 167 D C 2.256 178.584 176.300 0.046 0.000 0.971 167 D CA 0.810 54.864 54.000 0.091 0.000 0.867 167 D CB 0.113 41.013 40.800 0.165 0.000 0.929 167 D HN 0.420 nan 8.370 nan 0.000 0.492 168 K N -0.882 119.537 120.400 0.031 0.000 2.329 168 K HA 0.100 4.421 4.320 0.003 0.000 0.198 168 K C 1.088 177.665 176.600 -0.039 0.000 1.085 168 K CA 0.553 56.863 56.287 0.039 0.000 0.961 168 K CB 0.007 32.589 32.500 0.136 0.000 0.971 168 K HN 0.235 nan 8.250 nan 0.000 0.502 169 H N 0.383 119.226 119.070 -0.377 0.000 2.539 169 H HA 0.192 4.750 4.556 0.003 0.000 0.269 169 H C 0.640 175.826 175.328 -0.237 0.000 0.980 169 H CA 0.248 56.060 56.048 -0.393 0.000 1.152 169 H CB 0.030 29.315 29.762 -0.794 0.000 1.407 169 H HN 0.424 nan 8.280 nan 0.000 0.564 170 G N 1.045 109.805 108.800 -0.066 0.000 2.366 170 G HA2 -0.299 3.663 3.960 0.003 0.000 0.299 170 G HA3 -0.299 3.663 3.960 0.003 0.000 0.299 170 G C -0.126 174.762 174.900 -0.021 0.000 1.020 170 G CA 0.683 45.762 45.100 -0.036 0.000 1.026 170 G HN 0.498 nan 8.290 nan 0.000 0.512 171 E N -2.036 118.150 120.200 -0.024 0.000 2.446 171 E HA 0.635 4.987 4.350 0.003 0.000 0.276 171 E C -0.178 176.435 176.600 0.021 0.000 0.969 171 E CA -0.698 55.716 56.400 0.023 0.000 0.800 171 E CB 2.675 32.440 29.700 0.107 0.000 1.341 171 E HN 0.655 nan 8.360 nan 0.000 0.460 172 V N -1.952 117.955 119.914 -0.012 0.000 2.715 172 V HA 0.577 4.699 4.120 0.003 0.000 0.310 172 V C -0.438 175.549 176.094 -0.178 0.000 1.054 172 V CA -0.872 61.374 62.300 -0.091 0.000 0.928 172 V CB 1.304 33.066 31.823 -0.101 0.000 1.007 172 V HN 0.753 nan 8.190 nan 0.000 0.437 173 C N 6.010 125.105 119.300 -0.343 0.000 2.325 173 C HA 0.616 5.078 4.460 0.003 0.000 0.347 173 C C -1.179 173.662 174.990 -0.248 0.000 1.263 173 C CA -0.596 58.105 59.018 -0.528 0.000 1.806 173 C CB -0.138 26.906 27.740 -1.159 0.000 2.405 173 C HN 0.906 nan 8.230 nan 0.000 0.537 174 P HA 0.255 nan 4.420 nan 0.000 0.282 174 P C -0.117 177.211 177.300 0.047 0.000 1.286 174 P CA -0.106 62.971 63.100 -0.038 0.000 0.777 174 P CB 0.444 32.144 31.700 0.000 0.000 1.184 175 A N -0.467 122.388 122.820 0.059 0.000 2.613 175 A HA 0.293 4.614 4.320 0.003 0.000 0.230 175 A C 1.354 178.994 177.584 0.093 0.000 1.051 175 A CA 0.669 52.745 52.037 0.065 0.000 0.754 175 A CB -1.623 17.418 19.000 0.069 0.000 0.979 175 A HN 0.885 nan 8.150 nan 0.000 0.510 176 G N 0.949 109.794 108.800 0.075 0.000 2.293 176 G HA2 -0.237 3.724 3.960 0.003 0.000 0.271 176 G HA3 -0.237 3.724 3.960 0.003 0.000 0.271 176 G C 0.035 175.006 174.900 0.119 0.000 0.857 176 G CA 0.944 46.091 45.100 0.079 0.000 1.221 176 G HN 1.411 nan 8.290 nan 0.000 0.445 177 W N 1.501 122.746 121.300 -0.092 0.000 2.365 177 W HA 0.697 5.359 4.660 0.003 0.000 0.316 177 W C 0.031 176.465 176.519 -0.142 0.000 1.164 177 W CA -1.147 56.123 57.345 -0.125 0.000 1.204 177 W CB 0.931 30.291 29.460 -0.167 0.000 1.213 177 W HN 0.160 nan 8.180 nan 0.000 0.539 178 K N 6.191 126.167 120.400 -0.707 0.000 2.395 178 K HA 0.507 4.828 4.320 0.003 0.000 0.247 178 K C -2.517 173.058 176.600 -1.708 0.000 0.973 178 K CA -2.036 53.740 56.287 -0.851 0.000 0.828 178 K CB 1.371 33.608 32.500 -0.438 0.000 1.272 178 K HN 0.164 nan 8.250 nan 0.000 0.439 179 P HA -0.035 nan 4.420 nan 0.000 0.266 179 P C 0.447 177.294 177.300 -0.755 0.000 1.186 179 P CA 1.237 63.695 63.100 -1.069 0.000 0.767 179 P CB 0.428 31.857 31.700 -0.453 0.000 0.820 180 G N 0.791 109.255 108.800 -0.560 0.000 2.199 180 G HA2 -0.227 3.735 3.960 0.003 0.000 0.254 180 G HA3 -0.227 3.735 3.960 0.003 0.000 0.254 180 G C 0.346 175.040 174.900 -0.344 0.000 0.982 180 G CA 0.108 45.001 45.100 -0.346 0.000 0.632 180 G HN 0.595 nan 8.290 nan 0.000 0.529 181 S N 1.338 116.701 115.700 -0.562 0.000 2.632 181 S HA 0.512 4.984 4.470 0.003 0.000 0.271 181 S C 0.116 174.656 174.600 -0.100 0.000 1.260 181 S CA -0.653 57.327 58.200 -0.366 0.000 1.010 181 S CB 1.136 64.016 63.200 -0.533 0.000 0.965 181 S HN 0.344 nan 8.310 nan 0.000 0.534 182 D N 2.100 122.521 120.400 0.035 0.000 2.368 182 D HA 0.293 4.935 4.640 0.003 0.000 0.240 182 D C 0.652 177.122 176.300 0.284 0.000 1.169 182 D CA 0.385 54.480 54.000 0.158 0.000 0.906 182 D CB 0.652 41.545 40.800 0.155 0.000 1.187 182 D HN 0.637 nan 8.370 nan 0.000 0.435 183 T N -2.285 112.427 114.554 0.263 0.000 2.831 183 T HA 0.634 4.985 4.350 0.003 0.000 0.287 183 T C -0.395 174.324 174.700 0.033 0.000 1.070 183 T CA -0.936 61.256 62.100 0.153 0.000 1.010 183 T CB 1.799 70.804 68.868 0.228 0.000 1.264 183 T HN 0.280 nan 8.240 nan 0.000 0.532 184 I N 0.700 121.179 120.570 -0.153 0.000 2.534 184 I HA 0.400 4.572 4.170 0.003 0.000 0.288 184 I C -0.916 175.136 176.117 -0.109 0.000 1.077 184 I CA -0.984 60.164 61.300 -0.253 0.000 1.051 184 I CB 2.057 39.599 38.000 -0.763 0.000 1.234 184 I HN 0.765 nan 8.210 nan 0.000 0.425 185 K N 8.930 129.307 120.400 -0.038 0.000 2.363 185 K HA 0.231 4.553 4.320 0.003 0.000 0.289 185 K C -2.039 174.557 176.600 -0.006 0.000 1.063 185 K CA -1.337 54.949 56.287 -0.001 0.000 0.967 185 K CB 0.407 32.922 32.500 0.026 0.000 0.987 185 K HN 0.361 nan 8.250 nan 0.000 0.473 186 P HA -0.049 nan 4.420 nan 0.000 0.235 186 P C -1.086 176.230 177.300 0.026 0.000 1.670 186 P CA 0.333 63.438 63.100 0.008 0.000 1.017 186 P CB -0.150 31.551 31.700 0.002 0.000 1.945 187 D N 0.008 120.433 120.400 0.042 0.000 2.970 187 D HA 0.090 4.732 4.640 0.003 0.000 0.230 187 D C 1.242 177.584 176.300 0.071 0.000 1.276 187 D CA -0.751 53.278 54.000 0.047 0.000 0.910 187 D CB 1.715 42.538 40.800 0.039 0.000 1.590 187 D HN -0.290 nan 8.370 nan 0.000 0.551 188 V N 3.642 123.596 119.914 0.066 0.000 2.280 188 V HA -0.351 3.770 4.120 0.003 0.000 0.258 188 V C 1.799 177.949 176.094 0.093 0.000 1.081 188 V CA 2.174 64.520 62.300 0.076 0.000 1.070 188 V CB -0.585 31.268 31.823 0.050 0.000 0.666 188 V HN 0.657 nan 8.190 nan 0.000 0.450 189 N N -0.273 118.472 118.700 0.075 0.000 2.178 189 N HA -0.068 4.674 4.740 0.003 0.000 0.189 189 N C 1.785 177.350 175.510 0.092 0.000 1.048 189 N CA 0.987 54.084 53.050 0.078 0.000 0.855 189 N CB -0.471 38.049 38.487 0.055 0.000 1.028 189 N HN 0.308 nan 8.380 nan 0.000 0.441 190 K N 1.296 121.739 120.400 0.072 0.000 2.293 190 K HA 0.001 4.322 4.320 0.003 0.000 0.204 190 K C 1.984 178.636 176.600 0.086 0.000 1.045 190 K CA 0.759 57.087 56.287 0.069 0.000 0.933 190 K CB -0.500 32.030 32.500 0.050 0.000 0.736 190 K HN 0.093 nan 8.250 nan 0.000 0.463 191 S N 0.724 116.491 115.700 0.113 0.000 2.383 191 S HA -0.123 4.349 4.470 0.003 0.000 0.229 191 S C 1.495 176.223 174.600 0.212 0.000 1.030 191 S CA 1.091 59.371 58.200 0.132 0.000 1.002 191 S CB -0.124 63.243 63.200 0.278 0.000 0.829 191 S HN 0.236 nan 8.310 nan 0.000 0.467 192 K N 1.790 122.352 120.400 0.270 0.000 2.113 192 K HA -0.150 4.172 4.320 0.003 0.000 0.208 192 K C 1.643 178.357 176.600 0.189 0.000 1.047 192 K CA 1.261 57.720 56.287 0.286 0.000 0.928 192 K CB -0.644 31.965 32.500 0.181 0.000 0.716 192 K HN 0.590 nan 8.250 nan 0.000 0.446 193 E N -0.524 119.751 120.200 0.125 0.000 2.331 193 E HA -0.208 4.144 4.350 0.003 0.000 0.199 193 E C 1.614 178.258 176.600 0.073 0.000 1.008 193 E CA 0.991 57.442 56.400 0.085 0.000 0.843 193 E CB -0.202 29.542 29.700 0.074 0.000 0.761 193 E HN 0.434 nan 8.360 nan 0.000 0.507 194 Y N -0.697 119.545 120.300 -0.097 0.000 2.422 194 Y HA 0.040 4.592 4.550 0.003 0.000 0.291 194 Y C 1.540 177.331 175.900 -0.183 0.000 1.144 194 Y CA 0.486 58.464 58.100 -0.204 0.000 1.208 194 Y CB -0.063 38.162 38.460 -0.391 0.000 1.195 194 Y HN -0.141 nan 8.280 nan 0.000 0.535 195 F N 0.431 120.513 119.950 0.219 0.000 2.234 195 F HA -0.124 4.405 4.527 0.002 0.000 0.299 195 F C 2.516 178.309 175.800 -0.012 0.000 1.087 195 F CA 1.532 59.595 58.000 0.106 0.000 1.340 195 F CB -0.896 38.200 39.000 0.160 0.000 1.031 195 F HN -0.003 nan 8.300 nan 0.000 0.500 196 S N -0.184 115.613 115.700 0.162 0.000 2.345 196 S HA -0.182 4.290 4.470 0.003 0.000 0.220 196 S C 2.044 176.646 174.600 0.003 0.000 1.031 196 S CA 1.000 59.247 58.200 0.079 0.000 0.996 196 S CB -0.353 62.889 63.200 0.070 0.000 0.882 196 S HN 0.229 nan 8.310 nan 0.000 0.445 197 K N 0.836 121.205 120.400 -0.052 0.000 2.555 197 K HA 0.029 4.350 4.320 0.003 0.000 0.193 197 K C 1.022 177.525 176.600 -0.162 0.000 1.032 197 K CA 0.500 56.728 56.287 -0.097 0.000 1.004 197 K CB 0.080 32.516 32.500 -0.106 0.000 0.804 197 K HN 0.240 nan 8.250 nan 0.000 0.496 198 Q N 0.690 120.374 119.800 -0.193 0.000 3.060 198 Q HA 0.185 4.526 4.340 0.003 0.000 0.211 198 Q C 0.247 176.205 176.000 -0.069 0.000 1.164 198 Q CA 0.118 55.796 55.803 -0.209 0.000 0.373 198 Q CB 0.048 28.603 28.738 -0.305 0.000 5.666 198 Q HN 0.047 nan 8.270 nan 0.000 0.318 199 K N 0.000 120.393 120.400 -0.012 0.000 2.780 199 K HA 0.000 4.322 4.320 0.003 0.000 0.191 199 K CA 0.000 56.296 56.287 0.016 0.000 0.838 199 K CB 0.000 32.523 32.500 0.038 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543