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 1glg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDNFMSVV RKAIEQDAKA APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDP AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGIIQG DLIAKHWAAN QGWDLNKDGQ IQFVLLKGEP DATA SEQUENCE GHPDAEARTT YVIKELNDKG IKTEQLQLDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDALPE ALALVKSGAL DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLADGKGAAD GTNWKIDNKV VRVPYVGVDK DATA SEQUENCE DNLAEFSKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 2.019 122.422 120.400 0.005 0.000 2.346 2 D HA 0.450 5.090 4.640 -0.000 0.000 0.260 2 D C -0.235 176.068 176.300 0.005 0.000 1.252 2 D CA 1.079 55.084 54.000 0.008 0.000 0.895 2 D CB 0.547 41.353 40.800 0.011 0.000 1.097 2 D HN 0.408 nan 8.370 nan 0.000 0.489 3 T N 3.893 118.449 114.554 0.003 0.000 2.780 3 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 3 T C 0.597 175.299 174.700 0.003 0.000 0.949 3 T CA -0.479 61.617 62.100 -0.006 0.000 1.074 3 T CB 0.756 69.611 68.868 -0.022 0.000 0.910 3 T HN 0.078 nan 8.240 nan 0.000 0.501 4 R N 3.155 123.656 120.500 0.000 0.000 2.294 4 R HA 0.536 4.875 4.340 -0.000 0.000 0.319 4 R C -0.606 175.695 176.300 0.002 0.000 0.984 4 R CA -0.515 55.591 56.100 0.009 0.000 0.861 4 R CB 1.019 31.326 30.300 0.011 0.000 1.104 4 R HN 0.571 nan 8.270 nan 0.000 0.451 5 I N 1.743 122.321 120.570 0.013 0.000 2.418 5 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 5 I C 0.596 176.730 176.117 0.030 0.000 1.008 5 I CA -0.683 60.620 61.300 0.004 0.000 1.104 5 I CB 2.177 40.166 38.000 -0.018 0.000 1.264 5 I HN 0.610 nan 8.210 nan 0.000 0.438 6 G N 5.599 114.416 108.800 0.029 0.000 2.356 6 G HA2 0.593 4.553 3.960 -0.000 0.000 0.298 6 G HA3 0.593 4.553 3.960 -0.000 0.000 0.298 6 G C -0.751 174.192 174.900 0.071 0.000 1.145 6 G CA -0.248 44.881 45.100 0.048 0.000 0.850 6 G HN 0.354 nan 8.290 nan 0.000 0.487 7 V N 1.423 121.399 119.914 0.103 0.000 2.638 7 V HA 0.706 4.825 4.120 -0.000 0.000 0.306 7 V C 0.063 176.267 176.094 0.184 0.000 1.052 7 V CA -0.785 61.612 62.300 0.162 0.000 0.885 7 V CB 1.937 33.858 31.823 0.162 0.000 0.999 7 V HN 1.076 nan 8.190 nan 0.000 0.424 8 T N 2.452 117.135 114.554 0.216 0.000 2.824 8 T HA 0.759 5.109 4.350 -0.000 0.000 0.282 8 T C -0.892 173.929 174.700 0.202 0.000 0.993 8 T CA -0.651 61.560 62.100 0.184 0.000 0.967 8 T CB 1.589 70.537 68.868 0.132 0.000 0.960 8 T HN 0.303 nan 8.240 nan 0.000 0.441 9 I N 4.787 125.495 120.570 0.229 0.000 2.354 9 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 9 I C 1.177 177.403 176.117 0.181 0.000 0.989 9 I CA -1.190 60.231 61.300 0.202 0.000 1.188 9 I CB 1.179 39.311 38.000 0.220 0.000 1.342 9 I HN 0.954 nan 8.210 nan 0.000 0.457 10 Y N 6.287 126.624 120.300 0.062 0.000 2.256 10 Y HA -0.109 4.441 4.550 -0.001 0.000 0.288 10 Y C 0.579 176.547 175.900 0.113 0.000 1.155 10 Y CA 0.967 59.114 58.100 0.077 0.000 1.203 10 Y CB -0.001 38.495 38.460 0.061 0.000 0.980 10 Y HN 0.614 nan 8.280 nan 0.000 0.530 11 K N -1.943 118.117 120.400 -0.567 0.000 2.592 11 K HA 0.098 4.418 4.320 -0.000 0.000 0.265 11 K C -1.209 175.282 176.600 -0.182 0.000 1.006 11 K CA -0.711 55.318 56.287 -0.430 0.000 0.907 11 K CB -0.170 31.929 32.500 -0.667 0.000 1.309 11 K HN -0.083 nan 8.250 nan 0.000 0.452 12 Y N 1.947 122.133 120.300 -0.191 0.000 2.403 12 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 12 Y C 1.311 177.150 175.900 -0.103 0.000 1.143 12 Y CA 1.938 59.967 58.100 -0.119 0.000 1.257 12 Y CB -0.003 38.417 38.460 -0.067 0.000 0.984 12 Y HN 0.769 nan 8.280 nan 0.000 0.550 13 D N -1.141 119.286 120.400 0.044 0.000 2.325 13 D HA -0.051 4.589 4.640 -0.000 0.000 0.225 13 D C 0.052 176.352 176.300 -0.000 0.000 1.096 13 D CA -0.033 53.980 54.000 0.021 0.000 0.844 13 D CB -0.684 40.134 40.800 0.030 0.000 0.925 13 D HN 0.225 nan 8.370 nan 0.000 0.513 14 D N 0.898 121.268 120.400 -0.050 0.000 2.401 14 D HA -0.040 4.600 4.640 -0.000 0.000 0.254 14 D C 0.516 176.834 176.300 0.030 0.000 1.192 14 D CA -0.103 53.901 54.000 0.007 0.000 0.885 14 D CB 0.790 41.578 40.800 -0.021 0.000 1.147 14 D HN -0.152 nan 8.370 nan 0.000 0.478 15 N N 3.368 122.111 118.700 0.070 0.000 2.036 15 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 15 N C 1.298 176.850 175.510 0.071 0.000 1.037 15 N CA 1.191 54.281 53.050 0.065 0.000 0.855 15 N CB -0.413 38.129 38.487 0.091 0.000 1.033 15 N HN 0.521 nan 8.380 nan 0.000 0.423 16 F N 1.111 121.049 119.950 -0.021 0.000 2.075 16 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 16 F C 2.019 177.809 175.800 -0.016 0.000 1.113 16 F CA 1.230 59.215 58.000 -0.026 0.000 1.218 16 F CB -0.170 38.795 39.000 -0.057 0.000 0.984 16 F HN -0.073 nan 8.300 nan 0.000 0.472 17 M N -0.241 119.316 119.600 -0.072 0.000 2.446 17 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 17 M C 2.458 178.620 176.300 -0.231 0.000 1.066 17 M CA 1.290 56.495 55.300 -0.158 0.000 1.087 17 M CB -1.794 30.828 32.600 0.038 0.000 1.406 17 M HN 0.331 nan 8.290 nan 0.000 0.459 18 S N 0.267 115.848 115.700 -0.198 0.000 2.368 18 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 18 S C 1.941 176.407 174.600 -0.224 0.000 1.029 18 S CA 1.133 59.209 58.200 -0.206 0.000 0.988 18 S CB -0.000 63.127 63.200 -0.121 0.000 0.838 18 S HN 0.283 nan 8.310 nan 0.000 0.462 19 V N 1.478 121.243 119.914 -0.248 0.000 2.358 19 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 19 V C 2.493 178.414 176.094 -0.289 0.000 1.047 19 V CA 1.641 63.794 62.300 -0.245 0.000 1.035 19 V CB -0.774 30.906 31.823 -0.239 0.000 0.658 19 V HN 0.411 nan 8.190 nan 0.000 0.452 20 V N 0.287 119.951 119.914 -0.418 0.000 2.295 20 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 20 V C 2.585 178.561 176.094 -0.196 0.000 1.049 20 V CA 2.470 64.583 62.300 -0.313 0.000 1.024 20 V CB -0.853 30.791 31.823 -0.299 0.000 0.648 20 V HN 0.504 nan 8.190 nan 0.000 0.447 21 R N 0.549 120.932 120.500 -0.195 0.000 2.094 21 R HA -0.242 4.097 4.340 -0.000 0.000 0.239 21 R C 2.415 178.604 176.300 -0.185 0.000 1.137 21 R CA 2.189 58.171 56.100 -0.196 0.000 0.943 21 R CB -0.278 29.807 30.300 -0.359 0.000 0.850 21 R HN 0.477 nan 8.270 nan 0.000 0.433 22 K N -0.289 119.998 120.400 -0.188 0.000 2.152 22 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 22 K C 2.055 178.572 176.600 -0.138 0.000 1.048 22 K CA 1.380 57.579 56.287 -0.147 0.000 0.933 22 K CB -0.107 32.318 32.500 -0.126 0.000 0.721 22 K HN 0.284 nan 8.250 nan 0.000 0.447 23 A N 1.393 124.124 122.820 -0.148 0.000 1.897 23 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 23 A C 2.093 179.572 177.584 -0.174 0.000 1.181 23 A CA 0.979 52.931 52.037 -0.142 0.000 0.620 23 A CB -0.458 18.465 19.000 -0.128 0.000 0.821 23 A HN 0.138 nan 8.150 nan 0.000 0.443 24 I N -0.230 120.232 120.570 -0.181 0.000 2.163 24 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 24 I C 2.480 178.449 176.117 -0.247 0.000 1.085 24 I CA 1.794 62.969 61.300 -0.207 0.000 1.347 24 I CB -0.646 37.257 38.000 -0.162 0.000 1.044 24 I HN 0.431 nan 8.210 nan 0.000 0.408 25 E N 0.325 120.420 120.200 -0.175 0.000 2.085 25 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 25 E C 2.290 178.780 176.600 -0.185 0.000 0.994 25 E CA 1.028 57.338 56.400 -0.150 0.000 0.801 25 E CB -0.086 29.555 29.700 -0.099 0.000 0.743 25 E HN 0.431 nan 8.360 nan 0.000 0.453 26 Q N 0.714 120.407 119.800 -0.178 0.000 2.050 26 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 26 Q C 1.763 177.623 176.000 -0.234 0.000 0.980 26 Q CA 1.228 56.932 55.803 -0.165 0.000 0.840 26 Q CB -0.221 28.440 28.738 -0.128 0.000 0.898 26 Q HN 0.303 nan 8.270 nan 0.000 0.424 27 D N 0.207 120.408 120.400 -0.332 0.000 2.144 27 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 27 D C 1.646 177.487 176.300 -0.765 0.000 0.984 27 D CA 1.322 55.027 54.000 -0.491 0.000 0.834 27 D CB -0.112 40.353 40.800 -0.559 0.000 0.955 27 D HN 0.244 nan 8.370 nan 0.000 0.465 28 A N 1.172 123.496 122.820 -0.828 0.000 1.969 28 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 28 A C 1.984 179.421 177.584 -0.247 0.000 1.169 28 A CA 0.990 52.641 52.037 -0.644 0.000 0.635 28 A CB -0.316 18.490 19.000 -0.324 0.000 0.810 28 A HN 0.098 nan 8.150 nan 0.000 0.445 29 K N -0.221 120.059 120.400 -0.200 0.000 2.218 29 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 29 K C 1.749 178.302 176.600 -0.079 0.000 1.046 29 K CA 1.234 57.457 56.287 -0.108 0.000 0.933 29 K CB -0.284 32.160 32.500 -0.094 0.000 0.728 29 K HN 0.473 nan 8.250 nan 0.000 0.454 30 A N 0.542 123.298 122.820 -0.105 0.000 2.275 30 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 30 A C 0.755 178.338 177.584 -0.002 0.000 1.201 30 A CA 0.222 52.227 52.037 -0.054 0.000 0.843 30 A CB 0.253 19.213 19.000 -0.065 0.000 0.873 30 A HN 0.175 nan 8.150 nan 0.000 0.492 31 A N 0.640 123.477 122.820 0.028 0.000 2.508 31 A HA 0.623 4.943 4.320 -0.000 0.000 0.336 31 A C -1.562 176.065 177.584 0.071 0.000 1.360 31 A CA -1.354 50.749 52.037 0.110 0.000 0.841 31 A CB 0.488 19.659 19.000 0.284 0.000 1.136 31 A HN 0.110 nan 8.150 nan 0.000 0.489 32 P HA -0.200 nan 4.420 nan 0.000 0.217 32 P C 0.817 178.135 177.300 0.031 0.000 1.148 32 P CA 1.645 64.761 63.100 0.027 0.000 0.828 32 P CB 0.159 31.869 31.700 0.016 0.000 0.783 33 D N -1.278 119.144 120.400 0.036 0.000 2.363 33 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 33 D C 0.491 176.812 176.300 0.036 0.000 0.994 33 D CA 0.333 54.350 54.000 0.029 0.000 0.890 33 D CB -0.377 40.435 40.800 0.020 0.000 0.906 33 D HN 0.043 nan 8.370 nan 0.000 0.530 34 V N 0.563 120.516 119.914 0.064 0.000 2.532 34 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 34 V C -0.232 175.906 176.094 0.073 0.000 1.041 34 V CA -0.765 61.582 62.300 0.078 0.000 0.926 34 V CB 1.904 33.821 31.823 0.157 0.000 0.992 34 V HN 0.079 nan 8.190 nan 0.000 0.457 35 Q N 3.352 123.186 119.800 0.058 0.000 2.333 35 Q HA 0.518 4.857 4.340 -0.000 0.000 0.268 35 Q C -1.798 174.237 176.000 0.059 0.000 1.007 35 Q CA -0.790 55.042 55.803 0.048 0.000 0.810 35 Q CB 1.879 30.636 28.738 0.031 0.000 1.264 35 Q HN 0.583 nan 8.270 nan 0.000 0.452 36 L N 4.434 125.695 121.223 0.064 0.000 2.282 36 L HA 0.356 4.696 4.340 -0.000 0.000 0.288 36 L C -1.316 175.588 176.870 0.057 0.000 1.033 36 L CA -0.398 54.484 54.840 0.071 0.000 0.807 36 L CB 1.362 43.470 42.059 0.082 0.000 1.209 36 L HN 0.591 nan 8.230 nan 0.000 0.423 37 L N 5.871 127.129 121.223 0.058 0.000 2.283 37 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 37 L C -0.147 176.769 176.870 0.076 0.000 1.033 37 L CA -0.051 54.822 54.840 0.056 0.000 0.848 37 L CB 0.751 42.836 42.059 0.043 0.000 1.226 37 L HN 0.497 nan 8.230 nan 0.000 0.429 38 M N 2.793 122.449 119.600 0.093 0.000 2.233 38 M HA 0.352 4.831 4.480 -0.000 0.000 0.355 38 M C -0.404 175.976 176.300 0.133 0.000 1.191 38 M CA -0.012 55.375 55.300 0.144 0.000 1.101 38 M CB 1.087 33.799 32.600 0.187 0.000 1.592 38 M HN 0.516 nan 8.290 nan 0.000 0.461 39 N N 0.866 119.656 118.700 0.150 0.000 2.225 39 N HA 0.264 5.003 4.740 -0.000 0.000 0.298 39 N C -1.560 173.974 175.510 0.040 0.000 1.076 39 N CA -0.814 52.265 53.050 0.049 0.000 0.792 39 N CB 2.028 40.541 38.487 0.043 0.000 1.498 39 N HN 0.488 nan 8.380 nan 0.000 0.474 40 D N 0.321 120.578 120.400 -0.239 0.000 2.347 40 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 40 D C -0.073 176.168 176.300 -0.098 0.000 1.149 40 D CA -0.115 53.689 54.000 -0.328 0.000 0.850 40 D CB 0.967 41.304 40.800 -0.772 0.000 1.061 40 D HN 0.338 nan 8.370 nan 0.000 0.487 41 S N 2.631 118.337 115.700 0.010 0.000 2.603 41 S HA -0.058 4.412 4.470 -0.000 0.000 0.220 41 S C 0.600 175.212 174.600 0.020 0.000 0.967 41 S CA -0.051 58.169 58.200 0.032 0.000 0.920 41 S CB -0.242 63.014 63.200 0.093 0.000 0.773 41 S HN 0.671 nan 8.310 nan 0.000 0.529 42 Q N 1.358 121.148 119.800 -0.018 0.000 2.434 42 Q HA -0.268 4.072 4.340 -0.000 0.000 0.299 42 Q C 0.100 176.118 176.000 0.030 0.000 1.286 42 Q CA 0.476 56.269 55.803 -0.017 0.000 0.872 42 Q CB -2.146 26.577 28.738 -0.025 0.000 1.193 42 Q HN 0.716 nan 8.270 nan 0.000 0.466 43 N N 0.189 118.928 118.700 0.066 0.000 2.721 43 N HA -0.210 4.529 4.740 -0.000 0.000 0.249 43 N C -1.282 174.317 175.510 0.150 0.000 1.072 43 N CA 0.879 54.036 53.050 0.179 0.000 0.710 43 N CB -0.136 38.453 38.487 0.170 0.000 0.993 43 N HN 0.456 nan 8.380 nan 0.000 0.547 44 D N 0.353 120.823 120.400 0.116 0.000 2.575 44 D HA 0.169 4.809 4.640 -0.000 0.000 0.250 44 D C 0.786 177.135 176.300 0.081 0.000 1.279 44 D CA -0.380 53.671 54.000 0.085 0.000 0.925 44 D CB 1.713 42.547 40.800 0.056 0.000 1.261 44 D HN 0.162 nan 8.370 nan 0.000 0.567 45 Q N 1.836 121.683 119.800 0.077 0.000 2.234 45 Q HA -0.088 4.251 4.340 -0.000 0.000 0.206 45 Q C 1.295 177.327 176.000 0.053 0.000 0.980 45 Q CA 1.610 57.454 55.803 0.067 0.000 0.869 45 Q CB 0.053 28.823 28.738 0.053 0.000 0.912 45 Q HN 0.397 nan 8.270 nan 0.000 0.436 46 S N -0.100 115.626 115.700 0.043 0.000 2.368 46 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 46 S C 1.628 176.248 174.600 0.032 0.000 1.030 46 S CA 1.316 59.536 58.200 0.033 0.000 0.999 46 S CB -0.114 63.101 63.200 0.026 0.000 0.844 46 S HN 0.406 nan 8.310 nan 0.000 0.459 47 K N 0.937 121.357 120.400 0.034 0.000 2.057 47 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 47 K C 2.442 179.063 176.600 0.035 0.000 1.050 47 K CA 1.170 57.474 56.287 0.028 0.000 0.935 47 K CB -0.167 32.347 32.500 0.023 0.000 0.715 47 K HN 0.371 nan 8.250 nan 0.000 0.439 48 Q N 0.868 120.698 119.800 0.051 0.000 2.119 48 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 48 Q C 1.611 177.645 176.000 0.056 0.000 0.972 48 Q CA 1.265 57.105 55.803 0.062 0.000 0.847 48 Q CB 0.122 28.912 28.738 0.087 0.000 0.903 48 Q HN 0.231 nan 8.270 nan 0.000 0.433 49 N N 1.105 119.835 118.700 0.050 0.000 2.120 49 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 49 N C 1.204 176.734 175.510 0.034 0.000 1.024 49 N CA 1.547 54.623 53.050 0.043 0.000 0.852 49 N CB -0.332 38.176 38.487 0.036 0.000 1.003 49 N HN 0.331 nan 8.380 nan 0.000 0.424 50 D N 0.942 121.359 120.400 0.028 0.000 2.117 50 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 50 D C 1.932 178.246 176.300 0.022 0.000 0.987 50 D CA 0.819 54.832 54.000 0.021 0.000 0.829 50 D CB -0.262 40.548 40.800 0.016 0.000 0.961 50 D HN 0.392 nan 8.370 nan 0.000 0.460 51 Q N 0.011 119.827 119.800 0.027 0.000 2.124 51 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 51 Q C 2.406 178.426 176.000 0.033 0.000 0.977 51 Q CA 0.771 56.591 55.803 0.028 0.000 0.850 51 Q CB -0.042 28.716 28.738 0.034 0.000 0.901 51 Q HN 0.340 nan 8.270 nan 0.000 0.429 52 I N 0.788 121.381 120.570 0.038 0.000 2.286 52 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 52 I C 1.591 177.724 176.117 0.027 0.000 1.115 52 I CA 0.917 62.240 61.300 0.037 0.000 1.392 52 I CB -0.165 37.861 38.000 0.044 0.000 1.065 52 I HN 0.143 nan 8.210 nan 0.000 0.418 53 D N 0.386 120.800 120.400 0.024 0.000 2.097 53 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 53 D C 2.408 178.718 176.300 0.016 0.000 0.989 53 D CA 1.165 55.175 54.000 0.018 0.000 0.827 53 D CB -0.280 40.529 40.800 0.015 0.000 0.966 53 D HN 0.109 nan 8.370 nan 0.000 0.456 54 V N 1.034 120.958 119.914 0.017 0.000 2.295 54 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 54 V C 2.489 178.593 176.094 0.017 0.000 1.049 54 V CA 1.042 63.351 62.300 0.015 0.000 1.024 54 V CB -0.327 31.505 31.823 0.014 0.000 0.648 54 V HN 0.148 nan 8.190 nan 0.000 0.447 55 L N -0.722 120.513 121.223 0.021 0.000 2.012 55 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 55 L C 2.262 179.144 176.870 0.019 0.000 1.073 55 L CA 1.838 56.692 54.840 0.023 0.000 0.748 55 L CB -1.049 41.027 42.059 0.029 0.000 0.891 55 L HN 0.242 nan 8.230 nan 0.000 0.431 56 L N -1.252 119.982 121.223 0.019 0.000 2.083 56 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 56 L C 2.571 179.450 176.870 0.014 0.000 1.083 56 L CA 1.129 55.979 54.840 0.017 0.000 0.752 56 L CB -0.711 41.357 42.059 0.016 0.000 0.899 56 L HN 0.281 nan 8.230 nan 0.000 0.433 57 A N -0.031 122.797 122.820 0.013 0.000 1.972 57 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 57 A C 2.137 179.728 177.584 0.011 0.000 1.169 57 A CA 1.456 53.499 52.037 0.011 0.000 0.635 57 A CB -0.275 18.731 19.000 0.010 0.000 0.810 57 A HN 0.298 nan 8.150 nan 0.000 0.446 58 K N -1.052 119.355 120.400 0.012 0.000 2.505 58 K HA 0.246 4.566 4.320 -0.000 0.000 0.192 58 K C 0.787 177.394 176.600 0.012 0.000 1.025 58 K CA 0.454 56.748 56.287 0.012 0.000 1.086 58 K CB -0.122 32.386 32.500 0.014 0.000 0.840 58 K HN 0.619 nan 8.250 nan 0.000 0.514 59 G N 1.766 110.573 108.800 0.012 0.000 2.272 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 59 G C 0.183 175.089 174.900 0.010 0.000 1.067 59 G CA 0.219 45.325 45.100 0.011 0.000 0.902 59 G HN 0.252 nan 8.290 nan 0.000 0.500 60 V N -2.777 117.144 119.914 0.011 0.000 2.843 60 V HA 0.461 4.580 4.120 -0.000 0.000 0.305 60 V C 1.384 177.480 176.094 0.003 0.000 1.065 60 V CA 0.515 62.819 62.300 0.007 0.000 1.116 60 V CB 1.164 32.993 31.823 0.011 0.000 0.968 60 V HN 0.257 nan 8.190 nan 0.000 0.487 61 K N 2.422 122.818 120.400 -0.007 0.000 2.379 61 K HA 0.526 4.846 4.320 -0.000 0.000 0.194 61 K C 0.417 177.004 176.600 -0.022 0.000 1.031 61 K CA 0.951 57.229 56.287 -0.014 0.000 1.037 61 K CB 0.804 33.289 32.500 -0.024 0.000 0.824 61 K HN 1.012 nan 8.250 nan 0.000 0.516 62 A N 0.845 123.649 122.820 -0.026 0.000 2.605 62 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 62 A C -1.683 175.884 177.584 -0.028 0.000 1.062 62 A CA -0.777 51.238 52.037 -0.037 0.000 0.682 62 A CB 1.052 20.003 19.000 -0.081 0.000 1.278 62 A HN 0.067 nan 8.150 nan 0.000 0.410 63 L N 0.624 121.829 121.223 -0.031 0.000 2.362 63 L HA 0.816 5.156 4.340 -0.000 0.000 0.271 63 L C 0.216 177.066 176.870 -0.033 0.000 1.002 63 L CA -0.751 54.076 54.840 -0.022 0.000 0.818 63 L CB 2.266 44.306 42.059 -0.031 0.000 1.298 63 L HN 0.949 nan 8.230 nan 0.000 0.420 64 A N 4.420 127.260 122.820 0.034 0.000 2.409 64 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 64 A C -0.838 176.939 177.584 0.323 0.000 1.273 64 A CA -0.389 51.729 52.037 0.134 0.000 0.774 64 A CB 0.364 19.390 19.000 0.044 0.000 1.144 64 A HN 0.429 nan 8.150 nan 0.000 0.472 65 I N 2.317 123.031 120.570 0.240 0.000 2.378 65 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 65 I C 0.040 176.145 176.117 -0.020 0.000 0.992 65 I CA -0.451 60.936 61.300 0.146 0.000 1.154 65 I CB 1.534 39.552 38.000 0.030 0.000 1.315 65 I HN 0.759 nan 8.210 nan 0.000 0.448 66 N N 7.581 126.142 118.700 -0.232 0.000 2.699 66 N HA 0.318 5.058 4.740 -0.000 0.000 0.232 66 N C -0.632 174.859 175.510 -0.031 0.000 1.027 66 N CA -0.486 52.307 53.050 -0.427 0.000 0.920 66 N CB 0.820 38.918 38.487 -0.649 0.000 1.148 66 N HN 0.489 nan 8.380 nan 0.000 0.509 67 L N 2.382 123.626 121.223 0.035 0.000 2.506 67 L HA -0.025 4.315 4.340 -0.000 0.000 0.281 67 L C 1.812 178.700 176.870 0.031 0.000 1.228 67 L CA -0.269 54.607 54.840 0.060 0.000 0.850 67 L CB 0.889 42.955 42.059 0.011 0.000 1.110 67 L HN 0.305 nan 8.230 nan 0.000 0.496 68 V N -0.228 119.733 119.914 0.079 0.000 2.379 68 V HA -0.064 4.056 4.120 -0.000 0.000 0.243 68 V C 0.443 176.531 176.094 -0.010 0.000 1.035 68 V CA 1.340 63.702 62.300 0.104 0.000 1.035 68 V CB -0.201 31.730 31.823 0.180 0.000 0.673 68 V HN 0.828 nan 8.190 nan 0.000 0.457 69 D N -0.517 119.881 120.400 -0.004 0.000 2.414 69 D HA 0.273 4.913 4.640 -0.000 0.000 0.232 69 D C -1.954 174.300 176.300 -0.077 0.000 1.070 69 D CA -2.427 51.553 54.000 -0.034 0.000 0.839 69 D CB 2.092 42.888 40.800 -0.007 0.000 1.079 69 D HN 0.017 nan 8.370 nan 0.000 0.521 70 P HA -0.094 nan 4.420 nan 0.000 0.219 70 P C 0.903 178.101 177.300 -0.169 0.000 1.146 70 P CA 0.890 63.878 63.100 -0.187 0.000 0.808 70 P CB 0.204 31.769 31.700 -0.225 0.000 0.779 71 A N -0.157 122.595 122.820 -0.113 0.000 2.168 71 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 71 A C 2.081 179.616 177.584 -0.082 0.000 1.152 71 A CA 1.252 53.233 52.037 -0.094 0.000 0.716 71 A CB -1.142 17.820 19.000 -0.062 0.000 0.794 71 A HN 0.209 nan 8.150 nan 0.000 0.465 72 A N -0.631 122.146 122.820 -0.070 0.000 2.259 72 A HA 0.503 4.823 4.320 -0.000 0.000 0.208 72 A C 2.019 179.580 177.584 -0.038 0.000 1.201 72 A CA 0.949 52.965 52.037 -0.035 0.000 0.824 72 A CB -0.620 18.381 19.000 0.001 0.000 0.838 72 A HN 0.791 nan 8.150 nan 0.000 0.485 73 A N -0.078 122.660 122.820 -0.136 0.000 1.940 73 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 73 A C 2.277 179.846 177.584 -0.026 0.000 1.176 73 A CA 1.820 53.731 52.037 -0.210 0.000 0.631 73 A CB -1.058 17.588 19.000 -0.590 0.000 0.814 73 A HN 0.673 nan 8.150 nan 0.000 0.446 74 G N -1.211 107.562 108.800 -0.045 0.000 2.418 74 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 74 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 74 G C 1.580 176.484 174.900 0.007 0.000 1.158 74 G CA 1.611 46.703 45.100 -0.014 0.000 0.771 74 G HN 0.416 nan 8.290 nan 0.000 0.545 75 T N 0.879 115.439 114.554 0.011 0.000 2.622 75 T HA -0.147 4.202 4.350 -0.000 0.000 0.266 75 T C 2.575 177.300 174.700 0.041 0.000 1.047 75 T CA 1.541 63.652 62.100 0.019 0.000 1.159 75 T CB -0.383 68.496 68.868 0.018 0.000 0.863 75 T HN 0.051 nan 8.240 nan 0.000 0.422 76 V N 1.288 121.261 119.914 0.097 0.000 2.407 76 V HA -0.127 3.992 4.120 -0.000 0.000 0.248 76 V C 2.379 178.538 176.094 0.109 0.000 1.055 76 V CA 1.389 63.773 62.300 0.138 0.000 1.049 76 V CB -0.646 31.342 31.823 0.275 0.000 0.662 76 V HN 0.487 nan 8.190 nan 0.000 0.455 77 I N -0.241 120.411 120.570 0.136 0.000 2.226 77 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 77 I C 2.629 178.628 176.117 -0.196 0.000 1.100 77 I CA 1.195 62.500 61.300 0.007 0.000 1.374 77 I CB -0.345 37.694 38.000 0.065 0.000 1.057 77 I HN 0.309 nan 8.210 nan 0.000 0.413 78 E N 1.121 121.255 120.200 -0.111 0.000 2.106 78 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 78 E C 2.080 178.614 176.600 -0.109 0.000 0.984 78 E CA 1.066 57.390 56.400 -0.127 0.000 0.806 78 E CB -0.221 29.440 29.700 -0.066 0.000 0.750 78 E HN 0.479 nan 8.360 nan 0.000 0.458 79 K N 0.657 121.021 120.400 -0.061 0.000 2.026 79 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 79 K C 2.175 178.746 176.600 -0.048 0.000 1.048 79 K CA 1.318 57.584 56.287 -0.035 0.000 0.929 79 K CB -0.169 32.330 32.500 -0.002 0.000 0.713 79 K HN 0.063 nan 8.250 nan 0.000 0.439 80 A N 1.574 124.355 122.820 -0.066 0.000 1.930 80 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 80 A C 2.115 179.651 177.584 -0.079 0.000 1.175 80 A CA 1.205 53.220 52.037 -0.035 0.000 0.627 80 A CB -0.454 18.563 19.000 0.028 0.000 0.815 80 A HN 0.202 nan 8.150 nan 0.000 0.443 81 R N -0.549 119.755 120.500 -0.326 0.000 2.096 81 R HA -0.172 4.167 4.340 -0.000 0.000 0.240 81 R C 2.228 178.482 176.300 -0.076 0.000 1.139 81 R CA 1.615 57.500 56.100 -0.359 0.000 0.952 81 R CB -0.764 29.250 30.300 -0.476 0.000 0.854 81 R HN 0.497 nan 8.270 nan 0.000 0.436 82 G N -0.232 108.528 108.800 -0.066 0.000 2.479 82 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 82 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 82 G C 1.013 175.919 174.900 0.009 0.000 1.115 82 G CA 0.567 45.655 45.100 -0.020 0.000 0.757 82 G HN 0.453 nan 8.290 nan 0.000 0.560 83 Q N -0.876 118.939 119.800 0.025 0.000 2.149 83 Q HA 0.115 4.455 4.340 -0.000 0.000 0.221 83 Q C 0.189 176.231 176.000 0.071 0.000 0.807 83 Q CA -0.425 55.402 55.803 0.041 0.000 1.000 83 Q CB 0.609 29.366 28.738 0.032 0.000 1.157 83 Q HN 0.265 nan 8.270 nan 0.000 0.487 84 N N 0.933 119.700 118.700 0.113 0.000 2.727 84 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 84 N C -1.225 174.381 175.510 0.160 0.000 1.048 84 N CA 0.393 53.550 53.050 0.179 0.000 0.714 84 N CB -1.062 37.496 38.487 0.118 0.000 0.959 84 N HN 0.038 nan 8.380 nan 0.000 0.544 85 V N 1.418 121.439 119.914 0.179 0.000 2.439 85 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 85 V C -1.726 174.471 176.094 0.172 0.000 1.039 85 V CA -1.264 61.111 62.300 0.124 0.000 0.913 85 V CB 1.752 33.623 31.823 0.080 0.000 0.983 85 V HN 0.077 nan 8.190 nan 0.000 0.460 86 P HA 0.272 nan 4.420 nan 0.000 0.275 86 P C -0.901 176.432 177.300 0.055 0.000 1.228 86 P CA -0.083 63.047 63.100 0.050 0.000 0.786 86 P CB 1.458 33.155 31.700 -0.004 0.000 0.927 87 V N 3.437 123.389 119.914 0.065 0.000 2.623 87 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 87 V C -1.104 174.932 176.094 -0.096 0.000 1.054 87 V CA -0.827 61.423 62.300 -0.084 0.000 0.882 87 V CB 2.294 34.016 31.823 -0.169 0.000 1.002 87 V HN 0.188 nan 8.190 nan 0.000 0.424 88 V N 8.025 127.867 119.914 -0.121 0.000 2.313 88 V HA 0.484 4.603 4.120 -0.000 0.000 0.278 88 V C -0.248 175.864 176.094 0.029 0.000 1.017 88 V CA -0.433 61.866 62.300 -0.001 0.000 0.823 88 V CB 0.867 32.663 31.823 -0.046 0.000 1.010 88 V HN 0.725 nan 8.190 nan 0.000 0.443 89 F N 5.674 125.798 119.950 0.289 0.000 2.389 89 F HA 0.697 5.223 4.527 -0.001 0.000 0.337 89 F C 0.085 176.094 175.800 0.349 0.000 1.112 89 F CA -0.366 57.835 58.000 0.335 0.000 1.192 89 F CB 0.983 40.208 39.000 0.375 0.000 1.185 89 F HN 0.539 nan 8.300 nan 0.000 0.552 90 F N 0.817 120.949 119.950 0.302 0.000 2.641 90 F HA 0.329 4.856 4.527 -0.000 0.000 0.308 90 F C 0.157 176.077 175.800 0.200 0.000 1.105 90 F CA -1.415 56.599 58.000 0.022 0.000 0.964 90 F CB 0.977 39.931 39.000 -0.077 0.000 1.294 90 F HN 0.624 nan 8.300 nan 0.000 0.442 91 N N 0.777 119.612 118.700 0.226 0.000 2.624 91 N HA -0.269 4.471 4.740 -0.000 0.000 0.222 91 N C -0.820 174.823 175.510 0.221 0.000 0.908 91 N CA 2.057 55.253 53.050 0.244 0.000 1.919 91 N CB -0.630 37.977 38.487 0.201 0.000 0.893 91 N HN 0.841 nan 8.380 nan 0.000 0.549 92 K N 1.783 122.255 120.400 0.120 0.000 2.367 92 K HA 0.238 4.557 4.320 -0.000 0.000 0.263 92 K C -0.681 175.849 176.600 -0.117 0.000 1.000 92 K CA -0.324 55.875 56.287 -0.147 0.000 0.891 92 K CB 1.794 34.118 32.500 -0.293 0.000 1.117 92 K HN 0.206 nan 8.250 nan 0.000 0.443 93 E N 5.009 125.013 120.200 -0.327 0.000 2.194 93 E HA 0.168 4.518 4.350 -0.000 0.000 0.284 93 E C -2.122 174.141 176.600 -0.562 0.000 1.035 93 E CA -2.020 53.898 56.400 -0.803 0.000 0.836 93 E CB 0.773 29.988 29.700 -0.808 0.000 1.070 93 E HN 0.230 nan 8.360 nan 0.000 0.401 94 P HA 0.009 nan 4.420 nan 0.000 0.274 94 P C -0.652 176.444 177.300 -0.339 0.000 1.246 94 P CA -0.507 62.309 63.100 -0.475 0.000 0.795 94 P CB 0.880 32.194 31.700 -0.643 0.000 1.006 95 S N 0.928 116.482 115.700 -0.243 0.000 2.579 95 S HA 0.108 4.578 4.470 -0.000 0.000 0.275 95 S C 1.342 175.861 174.600 -0.134 0.000 1.345 95 S CA -0.384 57.719 58.200 -0.161 0.000 1.031 95 S CB 0.473 63.600 63.200 -0.120 0.000 0.892 95 S HN 0.289 nan 8.310 nan 0.000 0.529 96 R N 1.574 122.017 120.500 -0.095 0.000 2.096 96 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 96 R C 2.302 178.574 176.300 -0.047 0.000 1.127 96 R CA 1.810 57.871 56.100 -0.064 0.000 0.968 96 R CB -0.601 29.673 30.300 -0.042 0.000 0.861 96 R HN 0.901 nan 8.270 nan 0.000 0.440 97 K N 0.545 120.917 120.400 -0.046 0.000 2.097 97 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 97 K C 1.986 178.570 176.600 -0.027 0.000 1.049 97 K CA 1.417 57.685 56.287 -0.031 0.000 0.933 97 K CB -0.081 32.401 32.500 -0.030 0.000 0.717 97 K HN 0.094 nan 8.250 nan 0.000 0.442 98 A N 1.499 124.289 122.820 -0.051 0.000 1.851 98 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 98 A C 2.067 179.652 177.584 0.001 0.000 1.195 98 A CA 1.466 53.473 52.037 -0.050 0.000 0.622 98 A CB -0.823 18.101 19.000 -0.127 0.000 0.831 98 A HN 0.341 nan 8.150 nan 0.000 0.444 99 L N 0.113 121.326 121.223 -0.016 0.000 2.081 99 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 99 L C 1.549 178.432 176.870 0.023 0.000 1.080 99 L CA 2.213 57.070 54.840 0.028 0.000 0.754 99 L CB -0.702 41.354 42.059 -0.005 0.000 0.893 99 L HN 0.369 nan 8.230 nan 0.000 0.433 100 D N -1.849 118.555 120.400 0.006 0.000 2.277 100 D HA -0.076 4.563 4.640 -0.000 0.000 0.208 100 D C 2.316 178.637 176.300 0.036 0.000 0.962 100 D CA 1.104 55.107 54.000 0.005 0.000 0.865 100 D CB 0.031 40.829 40.800 -0.004 0.000 0.939 100 D HN 0.448 nan 8.370 nan 0.000 0.510 101 S N -0.835 114.902 115.700 0.060 0.000 2.507 101 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 101 S C 0.419 175.127 174.600 0.179 0.000 0.988 101 S CA 0.145 58.396 58.200 0.085 0.000 0.944 101 S CB -0.119 63.116 63.200 0.057 0.000 0.762 101 S HN 0.181 nan 8.310 nan 0.000 0.526 102 Y N 1.161 121.464 120.300 0.004 0.000 2.386 102 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 102 Y C -0.190 175.699 175.900 -0.019 0.000 1.002 102 Y CA -2.062 56.044 58.100 0.010 0.000 1.068 102 Y CB 1.411 39.896 38.460 0.042 0.000 1.203 102 Y HN -0.099 nan 8.280 nan 0.000 0.443 103 D N 3.031 123.335 120.400 -0.160 0.000 2.218 103 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 103 D C 0.533 176.596 176.300 -0.395 0.000 0.976 103 D CA 1.520 55.378 54.000 -0.236 0.000 0.853 103 D CB 0.347 41.068 40.800 -0.131 0.000 0.939 103 D HN 0.544 nan 8.370 nan 0.000 0.481 104 K N 0.022 119.973 120.400 -0.749 0.000 2.570 104 K HA 0.396 4.716 4.320 -0.000 0.000 0.210 104 K C -0.205 176.241 176.600 -0.257 0.000 1.048 104 K CA -0.265 55.740 56.287 -0.470 0.000 1.167 104 K CB 1.269 33.452 32.500 -0.530 0.000 0.892 104 K HN -0.062 nan 8.250 nan 0.000 0.480 105 A N 0.865 123.541 122.820 -0.241 0.000 2.288 105 A HA 0.610 4.929 4.320 -0.000 0.000 0.320 105 A C -1.232 176.273 177.584 -0.132 0.000 1.217 105 A CA -0.413 51.675 52.037 0.086 0.000 0.840 105 A CB 0.318 19.528 19.000 0.349 0.000 1.179 105 A HN 0.168 nan 8.150 nan 0.000 0.504 106 Y N -0.078 120.317 120.300 0.158 0.000 2.602 106 Y HA 0.604 5.153 4.550 -0.001 0.000 0.342 106 Y C -0.763 175.315 175.900 0.296 0.000 1.029 106 Y CA -0.658 57.535 58.100 0.154 0.000 1.080 106 Y CB 1.997 40.480 38.460 0.039 0.000 1.284 106 Y HN 0.682 nan 8.280 nan 0.000 0.485 107 Y N 0.521 120.991 120.300 0.283 0.000 2.442 107 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 107 Y C -1.810 174.184 175.900 0.156 0.000 0.976 107 Y CA -1.327 56.915 58.100 0.237 0.000 1.040 107 Y CB 1.538 40.100 38.460 0.170 0.000 1.228 107 Y HN 0.362 nan 8.280 nan 0.000 0.451 108 V N 6.583 125.970 119.914 -0.879 0.000 2.443 108 V HA 0.873 4.992 4.120 -0.000 0.000 0.293 108 V C -0.000 175.601 176.094 -0.822 0.000 1.021 108 V CA 0.360 62.289 62.300 -0.619 0.000 0.848 108 V CB 0.787 32.381 31.823 -0.381 0.000 0.998 108 V HN 1.076 nan 8.190 nan 0.000 0.424 109 G N 3.649 112.160 108.800 -0.482 0.000 2.929 109 G HA2 0.697 4.657 3.960 -0.000 0.000 0.123 109 G HA3 0.697 4.657 3.960 -0.000 0.000 0.123 109 G C -0.341 174.552 174.900 -0.013 0.000 1.212 109 G CA 0.499 45.511 45.100 -0.147 0.000 1.238 109 G HN 0.937 nan 8.290 nan 0.000 0.617 110 T N -1.922 112.704 114.554 0.120 0.000 2.816 110 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 110 T C -1.968 172.842 174.700 0.182 0.000 1.230 110 T CA -0.214 61.924 62.100 0.064 0.000 1.007 110 T CB 2.276 71.080 68.868 -0.108 0.000 1.289 110 T HN 0.411 nan 8.240 nan 0.000 0.508 111 D N 0.855 121.360 120.400 0.176 0.000 2.453 111 D HA 0.383 5.022 4.640 -0.000 0.000 0.223 111 D C 1.254 177.685 176.300 0.218 0.000 1.183 111 D CA -0.084 54.010 54.000 0.156 0.000 0.933 111 D CB 0.311 41.172 40.800 0.102 0.000 1.038 111 D HN 0.483 nan 8.370 nan 0.000 0.513 112 S N 3.576 119.384 115.700 0.180 0.000 2.372 112 S HA -0.303 4.166 4.470 -0.000 0.000 0.227 112 S C 1.773 176.353 174.600 -0.033 0.000 1.044 112 S CA 1.828 60.112 58.200 0.141 0.000 1.050 112 S CB -0.199 63.076 63.200 0.125 0.000 0.901 112 S HN 0.753 nan 8.310 nan 0.000 0.447 113 K N 1.751 122.068 120.400 -0.138 0.000 2.103 113 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 113 K C 2.009 178.408 176.600 -0.335 0.000 1.048 113 K CA 1.708 57.741 56.287 -0.424 0.000 0.930 113 K CB -0.340 31.628 32.500 -0.886 0.000 0.716 113 K HN 0.471 nan 8.250 nan 0.000 0.444 114 E N 1.650 121.742 120.200 -0.180 0.000 2.097 114 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 114 E C 1.868 178.341 176.600 -0.213 0.000 1.000 114 E CA 1.929 58.267 56.400 -0.103 0.000 0.804 114 E CB -0.074 29.674 29.700 0.080 0.000 0.740 114 E HN 0.579 nan 8.360 nan 0.000 0.454 115 S N -0.515 114.886 115.700 -0.500 0.000 2.423 115 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 115 S C 2.090 176.491 174.600 -0.331 0.000 1.014 115 S CA 0.842 58.597 58.200 -0.741 0.000 0.965 115 S CB -0.473 61.892 63.200 -1.391 0.000 0.785 115 S HN 0.389 nan 8.310 nan 0.000 0.495 116 G N 1.970 110.646 108.800 -0.208 0.000 2.404 116 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.215 116 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.215 116 G C 1.384 176.258 174.900 -0.043 0.000 1.174 116 G CA 0.833 45.895 45.100 -0.064 0.000 0.780 116 G HN 0.541 nan 8.290 nan 0.000 0.537 117 I N 0.631 121.171 120.570 -0.049 0.000 2.179 117 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 117 I C 2.677 178.767 176.117 -0.045 0.000 1.088 117 I CA 0.860 62.145 61.300 -0.025 0.000 1.357 117 I CB -0.182 37.796 38.000 -0.037 0.000 1.051 117 I HN 0.132 nan 8.210 nan 0.000 0.409 118 I N 0.100 120.632 120.570 -0.064 0.000 2.208 118 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 118 I C 2.680 178.773 176.117 -0.041 0.000 1.097 118 I CA 1.507 62.782 61.300 -0.041 0.000 1.363 118 I CB -0.451 37.526 38.000 -0.039 0.000 1.051 118 I HN 0.375 nan 8.210 nan 0.000 0.413 119 Q N 0.876 120.632 119.800 -0.073 0.000 2.084 119 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 119 Q C 2.262 178.181 176.000 -0.134 0.000 0.978 119 Q CA 1.832 57.592 55.803 -0.072 0.000 0.844 119 Q CB -0.266 28.425 28.738 -0.078 0.000 0.898 119 Q HN 0.581 nan 8.270 nan 0.000 0.426 120 G N 0.681 109.403 108.800 -0.130 0.000 2.440 120 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 120 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 120 G C 0.956 175.782 174.900 -0.124 0.000 1.154 120 G CA 1.106 46.112 45.100 -0.157 0.000 0.767 120 G HN 0.371 nan 8.290 nan 0.000 0.552 121 D N 0.355 120.716 120.400 -0.065 0.000 2.144 121 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 121 D C 2.633 178.933 176.300 0.001 0.000 0.984 121 D CA 0.396 54.381 54.000 -0.025 0.000 0.834 121 D CB -0.222 40.576 40.800 -0.003 0.000 0.955 121 D HN 0.294 nan 8.370 nan 0.000 0.465 122 L N 0.354 121.588 121.223 0.019 0.000 2.056 122 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 122 L C 2.494 179.461 176.870 0.162 0.000 1.078 122 L CA 0.665 55.598 54.840 0.155 0.000 0.749 122 L CB -0.216 41.987 42.059 0.240 0.000 0.901 122 L HN 0.014 nan 8.230 nan 0.000 0.433 123 I N -0.329 120.113 120.570 -0.213 0.000 2.179 123 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 123 I C 2.827 178.966 176.117 0.036 0.000 1.088 123 I CA 1.192 62.256 61.300 -0.393 0.000 1.357 123 I CB -0.541 37.041 38.000 -0.697 0.000 1.051 123 I HN 0.221 nan 8.210 nan 0.000 0.409 124 A N 1.080 123.886 122.820 -0.023 0.000 1.873 124 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 124 A C 2.402 180.058 177.584 0.119 0.000 1.193 124 A CA 2.462 54.529 52.037 0.049 0.000 0.629 124 A CB -0.754 18.242 19.000 -0.006 0.000 0.826 124 A HN 0.425 nan 8.150 nan 0.000 0.447 125 K N -1.411 119.026 120.400 0.061 0.000 2.009 125 K HA -0.249 4.070 4.320 -0.000 0.000 0.210 125 K C 2.011 178.576 176.600 -0.058 0.000 1.049 125 K CA 1.823 58.096 56.287 -0.024 0.000 0.929 125 K CB -0.430 32.014 32.500 -0.094 0.000 0.714 125 K HN 0.683 nan 8.250 nan 0.000 0.440 126 H N -1.016 118.167 119.070 0.188 0.000 2.423 126 H HA -0.160 4.395 4.556 -0.000 0.000 0.297 126 H C 1.860 177.163 175.328 -0.042 0.000 1.075 126 H CA 1.339 57.480 56.048 0.155 0.000 1.342 126 H CB -0.218 29.879 29.762 0.558 0.000 1.395 126 H HN 0.538 nan 8.280 nan 0.000 0.530 127 W N 1.991 123.361 121.300 0.116 0.000 2.358 127 W HA -0.164 4.496 4.660 -0.001 0.000 0.303 127 W C 2.259 178.720 176.519 -0.097 0.000 1.208 127 W CA 1.557 58.946 57.345 0.074 0.000 1.274 127 W CB -0.144 29.415 29.460 0.166 0.000 1.138 127 W HN 0.121 nan 8.180 nan 0.000 0.515 128 A N 0.921 123.774 122.820 0.056 0.000 1.933 128 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 128 A C 2.062 179.528 177.584 -0.196 0.000 1.175 128 A CA 2.296 54.287 52.037 -0.077 0.000 0.628 128 A CB -1.150 17.856 19.000 0.011 0.000 0.814 128 A HN 0.314 nan 8.150 nan 0.000 0.444 129 A N -1.150 121.533 122.820 -0.228 0.000 2.218 129 A HA 0.142 4.462 4.320 -0.000 0.000 0.209 129 A C 0.644 178.001 177.584 -0.379 0.000 1.168 129 A CA 0.140 52.024 52.037 -0.255 0.000 0.804 129 A CB -0.013 18.859 19.000 -0.212 0.000 0.834 129 A HN 0.427 nan 8.150 nan 0.000 0.482 130 N N 0.492 118.828 118.700 -0.607 0.000 2.790 130 N HA 0.142 4.882 4.740 -0.000 0.000 0.256 130 N C -0.141 174.933 175.510 -0.726 0.000 1.409 130 N CA -0.148 52.401 53.050 -0.835 0.000 0.799 130 N CB 1.089 38.450 38.487 -1.878 0.000 1.170 130 N HN 0.424 nan 8.380 nan 0.000 0.507 131 Q N -0.120 119.387 119.800 -0.488 0.000 2.437 131 Q HA -0.020 4.320 4.340 -0.000 0.000 0.210 131 Q C 1.782 177.596 176.000 -0.310 0.000 0.972 131 Q CA 0.697 56.222 55.803 -0.464 0.000 0.903 131 Q CB 0.184 28.741 28.738 -0.301 0.000 0.967 131 Q HN 0.523 nan 8.270 nan 0.000 0.486 132 G N 0.137 108.804 108.800 -0.221 0.000 2.470 132 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 132 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 132 G C 0.616 175.595 174.900 0.133 0.000 1.121 132 G CA 0.159 45.237 45.100 -0.037 0.000 0.766 132 G HN 0.333 nan 8.290 nan 0.000 0.553 133 W N 0.771 121.991 121.300 -0.134 0.000 2.425 133 W HA 0.136 4.796 4.660 -0.001 0.000 0.277 133 W C 0.578 177.094 176.519 -0.004 0.000 1.231 133 W CA -0.219 57.109 57.345 -0.029 0.000 1.248 133 W CB -0.532 28.974 29.460 0.075 0.000 1.117 133 W HN 0.122 nan 8.180 nan 0.000 0.568 134 D N 0.931 121.326 120.400 -0.009 0.000 2.498 134 D HA 0.051 4.691 4.640 -0.000 0.000 0.229 134 D C 1.532 177.908 176.300 0.127 0.000 1.188 134 D CA 0.215 54.288 54.000 0.122 0.000 1.028 134 D CB -0.144 40.625 40.800 -0.051 0.000 1.087 134 D HN 0.013 nan 8.370 nan 0.000 0.510 135 L N 2.150 123.473 121.223 0.166 0.000 2.079 135 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 135 L C 1.925 178.845 176.870 0.084 0.000 1.081 135 L CA 1.016 55.922 54.840 0.110 0.000 0.752 135 L CB -0.443 41.679 42.059 0.105 0.000 0.896 135 L HN 0.358 nan 8.230 nan 0.000 0.433 136 N N -0.231 118.528 118.700 0.097 0.000 2.268 136 N HA -0.063 4.677 4.740 -0.000 0.000 0.204 136 N C 0.108 175.660 175.510 0.070 0.000 1.124 136 N CA -0.049 53.043 53.050 0.071 0.000 0.838 136 N CB -0.067 38.458 38.487 0.064 0.000 0.994 136 N HN 0.174 nan 8.380 nan 0.000 0.489 137 K N 0.622 121.069 120.400 0.078 0.000 3.078 137 K HA -0.180 4.140 4.320 -0.000 0.000 0.261 137 K C -0.539 176.107 176.600 0.076 0.000 0.947 137 K CA 1.147 57.471 56.287 0.063 0.000 0.702 137 K CB -1.148 31.372 32.500 0.033 0.000 1.318 137 K HN 0.561 nan 8.250 nan 0.000 0.473 138 D N -0.837 119.628 120.400 0.107 0.000 2.340 138 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 138 D C 1.161 177.539 176.300 0.130 0.000 1.081 138 D CA 0.528 54.587 54.000 0.097 0.000 0.842 138 D CB 0.162 41.012 40.800 0.083 0.000 0.934 138 D HN 0.370 nan 8.370 nan 0.000 0.511 139 G N 0.110 109.021 108.800 0.185 0.000 2.175 139 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 139 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 139 G C 0.044 175.136 174.900 0.320 0.000 0.979 139 G CA 0.386 45.635 45.100 0.249 0.000 0.663 139 G HN 0.490 nan 8.290 nan 0.000 0.533 140 Q N -0.634 119.329 119.800 0.273 0.000 2.309 140 Q HA 0.621 4.960 4.340 -0.000 0.000 0.264 140 Q C 0.152 176.203 176.000 0.085 0.000 1.008 140 Q CA -0.871 55.017 55.803 0.140 0.000 0.853 140 Q CB 1.824 30.608 28.738 0.076 0.000 1.314 140 Q HN 0.393 nan 8.270 nan 0.000 0.448 141 I N 2.654 123.093 120.570 -0.219 0.000 2.337 141 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 141 I C -0.173 175.930 176.117 -0.024 0.000 1.046 141 I CA -0.305 60.766 61.300 -0.382 0.000 1.324 141 I CB 0.683 38.244 38.000 -0.732 0.000 1.409 141 I HN 0.371 nan 8.210 nan 0.000 0.494 142 Q N 6.840 126.665 119.800 0.041 0.000 2.389 142 Q HA 0.372 4.712 4.340 -0.000 0.000 0.244 142 Q C -0.777 175.247 176.000 0.040 0.000 1.056 142 Q CA -0.065 55.744 55.803 0.011 0.000 0.908 142 Q CB 0.547 29.288 28.738 0.004 0.000 1.273 142 Q HN 0.509 nan 8.270 nan 0.000 0.471 143 F N 0.839 120.707 119.950 -0.136 0.000 2.618 143 F HA 0.886 5.413 4.527 -0.000 0.000 0.332 143 F C -0.825 174.862 175.800 -0.188 0.000 1.061 143 F CA -1.608 56.309 58.000 -0.138 0.000 0.974 143 F CB 0.837 39.752 39.000 -0.141 0.000 1.310 143 F HN 0.135 nan 8.300 nan 0.000 0.491 144 V N 1.009 120.876 119.914 -0.078 0.000 2.789 144 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 144 V C -1.697 174.491 176.094 0.158 0.000 1.073 144 V CA -0.942 61.199 62.300 -0.265 0.000 0.921 144 V CB 1.496 33.059 31.823 -0.435 0.000 1.009 144 V HN 1.188 nan 8.190 nan 0.000 0.426 145 L N 4.306 125.614 121.223 0.142 0.000 2.436 145 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 145 L C -1.496 175.540 176.870 0.276 0.000 0.974 145 L CA -0.759 54.239 54.840 0.263 0.000 0.826 145 L CB 1.983 44.247 42.059 0.342 0.000 1.291 145 L HN 0.791 nan 8.230 nan 0.000 0.406 146 L N 5.364 126.726 121.223 0.231 0.000 2.264 146 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 146 L C -0.118 176.774 176.870 0.036 0.000 1.039 146 L CA -0.209 54.722 54.840 0.152 0.000 0.829 146 L CB 1.221 43.351 42.059 0.118 0.000 1.211 146 L HN 0.545 nan 8.230 nan 0.000 0.427 147 K N 1.711 122.095 120.400 -0.027 0.000 2.118 147 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 147 K C 0.476 176.846 176.600 -0.383 0.000 0.991 147 K CA -0.386 55.808 56.287 -0.155 0.000 0.916 147 K CB 1.478 33.912 32.500 -0.110 0.000 1.041 147 K HN 0.562 nan 8.250 nan 0.000 0.455 148 G N 1.573 109.919 108.800 -0.756 0.000 2.509 148 G HA2 0.105 4.064 3.960 -0.000 0.000 0.269 148 G HA3 0.105 4.064 3.960 -0.000 0.000 0.269 148 G C -0.903 173.318 174.900 -1.131 0.000 1.416 148 G CA -0.542 43.530 45.100 -1.714 0.000 1.052 148 G HN 0.719 nan 8.290 nan 0.000 0.542 149 E N 1.208 120.657 120.200 -1.252 0.000 2.480 149 E HA 0.130 4.480 4.350 -0.000 0.000 0.258 149 E C -2.171 174.316 176.600 -0.188 0.000 0.984 149 E CA -0.905 55.245 56.400 -0.416 0.000 0.930 149 E CB 0.588 30.265 29.700 -0.038 0.000 0.936 149 E HN 0.094 nan 8.360 nan 0.000 0.466 150 P HA -0.020 nan 4.420 nan 0.000 0.264 150 P C 0.666 177.964 177.300 -0.003 0.000 1.193 150 P CA 0.762 63.827 63.100 -0.059 0.000 0.763 150 P CB 0.749 32.416 31.700 -0.053 0.000 0.810 151 G N 1.548 110.358 108.800 0.017 0.000 2.217 151 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.246 151 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.246 151 G C 0.303 175.242 174.900 0.065 0.000 0.990 151 G CA -0.207 44.907 45.100 0.024 0.000 0.627 151 G HN 0.755 nan 8.290 nan 0.000 0.522 152 H N 2.959 122.040 119.070 0.018 0.000 2.955 152 H HA 0.312 4.868 4.556 -0.000 0.000 0.290 152 H C -0.742 174.646 175.328 0.099 0.000 1.047 152 H CA -1.072 55.029 56.048 0.088 0.000 1.484 152 H CB 1.470 31.372 29.762 0.235 0.000 1.501 152 H HN 0.119 nan 8.280 nan 0.000 0.521 153 P HA -0.200 nan 4.420 nan 0.000 0.218 153 P C 1.031 178.505 177.300 0.291 0.000 1.154 153 P CA 1.287 64.490 63.100 0.173 0.000 0.872 153 P CB 0.532 32.248 31.700 0.028 0.000 0.790 154 D N -0.794 119.913 120.400 0.512 0.000 2.117 154 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 154 D C 2.087 178.558 176.300 0.285 0.000 0.982 154 D CA 1.579 55.785 54.000 0.343 0.000 0.828 154 D CB -0.719 40.243 40.800 0.270 0.000 0.967 154 D HN 0.085 nan 8.370 nan 0.000 0.464 155 A N 1.364 124.367 122.820 0.304 0.000 1.902 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 155 A C 2.057 179.674 177.584 0.055 0.000 1.181 155 A CA 1.278 53.354 52.037 0.065 0.000 0.623 155 A CB -0.247 18.649 19.000 -0.173 0.000 0.818 155 A HN 0.042 nan 8.150 nan 0.000 0.443 156 E N -0.011 120.249 120.200 0.099 0.000 2.047 156 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 156 E C 2.380 179.042 176.600 0.104 0.000 0.987 156 E CA 1.267 57.710 56.400 0.072 0.000 0.799 156 E CB -0.712 29.032 29.700 0.073 0.000 0.752 156 E HN 0.551 nan 8.360 nan 0.000 0.449 157 A N 1.541 124.454 122.820 0.154 0.000 1.873 157 A HA -0.152 4.167 4.320 -0.000 0.000 0.215 157 A C 2.222 179.942 177.584 0.226 0.000 1.186 157 A CA 1.354 53.537 52.037 0.244 0.000 0.616 157 A CB -0.449 18.642 19.000 0.151 0.000 0.823 157 A HN 0.082 nan 8.150 nan 0.000 0.442 158 R N -0.931 119.636 120.500 0.111 0.000 2.096 158 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 158 R C 2.231 178.552 176.300 0.036 0.000 1.127 158 R CA 1.849 57.982 56.100 0.054 0.000 0.968 158 R CB -0.559 29.761 30.300 0.033 0.000 0.861 158 R HN 0.548 nan 8.270 nan 0.000 0.440 159 T N -0.267 114.303 114.554 0.028 0.000 2.777 159 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 159 T C 1.787 176.460 174.700 -0.045 0.000 1.040 159 T CA 1.700 63.794 62.100 -0.011 0.000 1.141 159 T CB -0.170 68.692 68.868 -0.010 0.000 0.868 159 T HN 0.291 nan 8.240 nan 0.000 0.444 160 T N 0.851 115.377 114.554 -0.047 0.000 2.737 160 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 160 T C 1.619 176.142 174.700 -0.296 0.000 1.038 160 T CA 1.109 63.098 62.100 -0.184 0.000 1.144 160 T CB -0.446 68.261 68.868 -0.268 0.000 0.866 160 T HN 0.405 nan 8.240 nan 0.000 0.434 161 Y N 0.405 120.665 120.300 -0.067 0.000 2.457 161 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 161 Y C 2.378 178.211 175.900 -0.112 0.000 1.125 161 Y CA -0.066 57.987 58.100 -0.078 0.000 1.254 161 Y CB -0.398 38.023 38.460 -0.065 0.000 1.012 161 Y HN 0.024 nan 8.280 nan 0.000 0.555 162 V N -0.145 119.755 119.914 -0.023 0.000 2.358 162 V HA -0.212 3.907 4.120 -0.000 0.000 0.246 162 V C 1.932 177.907 176.094 -0.198 0.000 1.047 162 V CA 1.626 63.854 62.300 -0.120 0.000 1.035 162 V CB -0.335 31.391 31.823 -0.161 0.000 0.658 162 V HN 0.291 nan 8.190 nan 0.000 0.452 163 I N 0.139 120.572 120.570 -0.228 0.000 2.286 163 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 163 I C 2.422 178.426 176.117 -0.188 0.000 1.104 163 I CA 1.713 62.855 61.300 -0.264 0.000 1.397 163 I CB -1.454 36.396 38.000 -0.249 0.000 1.072 163 I HN 0.372 nan 8.210 nan 0.000 0.417 164 K N 0.867 121.161 120.400 -0.177 0.000 2.032 164 K HA -0.271 4.048 4.320 -0.000 0.000 0.209 164 K C 2.085 178.633 176.600 -0.087 0.000 1.048 164 K CA 1.910 58.105 56.287 -0.152 0.000 0.927 164 K CB 0.045 32.404 32.500 -0.236 0.000 0.712 164 K HN 0.074 nan 8.250 nan 0.000 0.441 165 E N 0.806 120.972 120.200 -0.056 0.000 2.051 165 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 165 E C 1.940 178.496 176.600 -0.073 0.000 0.991 165 E CA 1.215 57.595 56.400 -0.034 0.000 0.799 165 E CB -0.182 29.507 29.700 -0.019 0.000 0.748 165 E HN 0.299 nan 8.360 nan 0.000 0.449 166 L N 0.485 121.633 121.223 -0.126 0.000 1.994 166 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 166 L C 2.154 178.955 176.870 -0.115 0.000 1.071 166 L CA 1.399 56.148 54.840 -0.151 0.000 0.745 166 L CB -0.539 41.374 42.059 -0.243 0.000 0.892 166 L HN 0.199 nan 8.230 nan 0.000 0.431 167 N N -0.114 118.518 118.700 -0.113 0.000 2.120 167 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 167 N C 1.462 176.940 175.510 -0.053 0.000 1.024 167 N CA 1.411 54.412 53.050 -0.081 0.000 0.852 167 N CB -0.486 37.952 38.487 -0.081 0.000 1.003 167 N HN 0.277 nan 8.380 nan 0.000 0.424 168 D N 0.800 121.171 120.400 -0.048 0.000 2.144 168 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 168 D C 1.327 177.616 176.300 -0.019 0.000 0.984 168 D CA 0.910 54.895 54.000 -0.026 0.000 0.834 168 D CB -0.049 40.743 40.800 -0.013 0.000 0.955 168 D HN 0.263 nan 8.370 nan 0.000 0.465 169 K N -0.400 119.984 120.400 -0.026 0.000 2.525 169 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 169 K C 1.022 177.618 176.600 -0.006 0.000 1.029 169 K CA 0.600 56.879 56.287 -0.014 0.000 1.029 169 K CB 0.642 33.131 32.500 -0.018 0.000 0.814 169 K HN 0.194 nan 8.250 nan 0.000 0.503 170 G N 1.758 110.550 108.800 -0.013 0.000 2.141 170 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.231 170 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.231 170 G C 0.013 174.914 174.900 0.001 0.000 0.984 170 G CA -0.358 44.741 45.100 -0.002 0.000 0.660 170 G HN 0.242 nan 8.290 nan 0.000 0.525 171 I N 1.193 121.745 120.570 -0.031 0.000 2.330 171 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 171 I C 0.591 176.650 176.117 -0.096 0.000 1.001 171 I CA -0.671 60.593 61.300 -0.061 0.000 1.193 171 I CB 1.337 39.255 38.000 -0.135 0.000 1.345 171 I HN -0.065 nan 8.210 nan 0.000 0.461 172 K N 4.558 124.922 120.400 -0.059 0.000 2.298 172 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 172 K C -0.012 176.537 176.600 -0.086 0.000 1.032 172 K CA -0.192 56.066 56.287 -0.049 0.000 0.958 172 K CB 0.966 33.463 32.500 -0.005 0.000 0.978 172 K HN 0.682 nan 8.250 nan 0.000 0.472 173 T N -0.761 113.763 114.554 -0.050 0.000 2.900 173 T HA 0.349 4.698 4.350 -0.000 0.000 0.295 173 T C -0.903 173.857 174.700 0.100 0.000 1.044 173 T CA -0.989 61.120 62.100 0.015 0.000 0.995 173 T CB 1.788 70.644 68.868 -0.021 0.000 1.072 173 T HN 0.585 nan 8.240 nan 0.000 0.473 174 E N 1.771 122.040 120.200 0.116 0.000 2.220 174 E HA 0.196 4.546 4.350 -0.000 0.000 0.256 174 E C -0.667 175.750 176.600 -0.305 0.000 0.881 174 E CA -0.529 55.849 56.400 -0.036 0.000 0.766 174 E CB 1.449 31.109 29.700 -0.066 0.000 1.187 174 E HN 0.730 nan 8.360 nan 0.000 0.419 175 Q N 5.696 125.219 119.800 -0.461 0.000 2.276 175 Q HA 0.063 4.403 4.340 -0.000 0.000 0.267 175 Q C 0.257 175.854 176.000 -0.671 0.000 1.135 175 Q CA 0.052 55.254 55.803 -1.002 0.000 0.910 175 Q CB 0.604 29.017 28.738 -0.542 0.000 1.271 175 Q HN 0.795 nan 8.270 nan 0.000 0.417 176 L N 2.254 123.044 121.223 -0.722 0.000 2.168 176 L HA 0.054 4.394 4.340 -0.000 0.000 0.203 176 L C 0.567 177.098 176.870 -0.564 0.000 1.078 176 L CA 0.653 55.189 54.840 -0.506 0.000 0.780 176 L CB 0.135 41.937 42.059 -0.429 0.000 0.939 176 L HN 0.592 nan 8.230 nan 0.000 0.451 177 Q N -0.006 119.348 119.800 -0.742 0.000 2.377 177 Q HA 0.561 4.900 4.340 -0.000 0.000 0.279 177 Q C -1.422 174.216 176.000 -0.604 0.000 1.049 177 Q CA -0.263 55.041 55.803 -0.833 0.000 0.825 177 Q CB 3.503 31.175 28.738 -1.777 0.000 1.401 177 Q HN 0.042 nan 8.270 nan 0.000 0.404 178 L N 1.640 122.703 121.223 -0.267 0.000 2.528 178 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 178 L C -1.883 175.068 176.870 0.135 0.000 0.961 178 L CA -0.213 54.606 54.840 -0.035 0.000 0.866 178 L CB 1.666 43.696 42.059 -0.048 0.000 1.248 178 L HN 0.537 nan 8.230 nan 0.000 0.404 179 D N 1.434 121.992 120.400 0.263 0.000 2.609 179 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 179 D C -1.345 175.002 176.300 0.079 0.000 1.229 179 D CA -0.098 54.015 54.000 0.189 0.000 0.808 179 D CB 2.899 43.866 40.800 0.279 0.000 1.448 179 D HN 0.389 nan 8.370 nan 0.000 0.433 180 T N -0.182 114.367 114.554 -0.007 0.000 2.909 180 T HA 0.662 5.012 4.350 -0.000 0.000 0.286 180 T C 0.128 174.770 174.700 -0.097 0.000 1.002 180 T CA 0.029 62.077 62.100 -0.087 0.000 1.074 180 T CB 0.955 69.746 68.868 -0.128 0.000 0.984 180 T HN 0.343 nan 8.240 nan 0.000 0.495 181 A N 4.606 127.348 122.820 -0.130 0.000 2.609 181 A HA 0.374 4.693 4.320 -0.000 0.000 0.286 181 A C 1.069 178.601 177.584 -0.086 0.000 1.138 181 A CA -0.252 51.726 52.037 -0.098 0.000 0.960 181 A CB -0.133 18.816 19.000 -0.085 0.000 1.208 181 A HN 0.886 nan 8.150 nan 0.000 0.541 182 M N -1.927 117.567 119.600 -0.176 0.000 2.333 182 M HA -0.288 4.191 4.480 -0.000 0.000 0.199 182 M C 0.079 176.378 176.300 -0.002 0.000 0.376 182 M CA 1.306 56.492 55.300 -0.190 0.000 0.440 182 M CB -2.638 29.949 32.600 -0.022 0.000 1.506 182 M HN 0.916 nan 8.290 nan 0.000 0.889 183 W N -2.092 119.224 121.300 0.026 0.000 2.062 183 W HA -0.252 4.408 4.660 -0.000 0.000 0.257 183 W C 0.267 176.819 176.519 0.054 0.000 1.024 183 W CA 0.829 58.198 57.345 0.039 0.000 0.471 183 W CB -1.519 27.985 29.460 0.073 0.000 2.039 183 W HN 0.552 nan 8.180 nan 0.000 1.321 184 D N -0.414 120.116 120.400 0.216 0.000 2.168 184 D HA 0.397 5.036 4.640 -0.000 0.000 0.246 184 D C 1.127 177.478 176.300 0.084 0.000 1.050 184 D CA 0.434 54.521 54.000 0.145 0.000 0.857 184 D CB 1.490 42.356 40.800 0.110 0.000 1.169 184 D HN -0.101 nan 8.370 nan 0.000 0.453 185 T N 2.179 116.777 114.554 0.074 0.000 2.708 185 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 185 T C 1.830 176.539 174.700 0.016 0.000 1.037 185 T CA 1.461 63.587 62.100 0.044 0.000 1.146 185 T CB -0.293 68.600 68.868 0.041 0.000 0.865 185 T HN 0.550 nan 8.240 nan 0.000 0.435 186 A N 1.533 124.363 122.820 0.017 0.000 1.877 186 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 186 A C 2.314 179.884 177.584 -0.023 0.000 1.186 186 A CA 1.532 53.568 52.037 -0.001 0.000 0.620 186 A CB -0.683 18.321 19.000 0.007 0.000 0.822 186 A HN 0.564 nan 8.150 nan 0.000 0.443 187 Q N -0.675 119.112 119.800 -0.022 0.000 2.124 187 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 187 Q C 2.387 178.326 176.000 -0.101 0.000 0.977 187 Q CA 1.258 57.028 55.803 -0.055 0.000 0.850 187 Q CB -0.374 28.339 28.738 -0.042 0.000 0.901 187 Q HN 0.688 nan 8.270 nan 0.000 0.429 188 A N 1.646 124.420 122.820 -0.078 0.000 1.898 188 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 188 A C 2.032 179.534 177.584 -0.136 0.000 1.181 188 A CA 1.563 53.533 52.037 -0.111 0.000 0.620 188 A CB -0.393 18.581 19.000 -0.043 0.000 0.819 188 A HN 0.228 nan 8.150 nan 0.000 0.442 189 K N -0.386 119.965 120.400 -0.082 0.000 2.032 189 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 189 K C 1.328 177.865 176.600 -0.106 0.000 1.048 189 K CA 1.869 58.115 56.287 -0.069 0.000 0.927 189 K CB -0.207 32.274 32.500 -0.031 0.000 0.712 189 K HN 0.361 nan 8.250 nan 0.000 0.441 190 D N 0.563 120.892 120.400 -0.118 0.000 2.097 190 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 190 D C 1.878 178.029 176.300 -0.248 0.000 0.984 190 D CA 0.923 54.843 54.000 -0.134 0.000 0.826 190 D CB 0.004 40.743 40.800 -0.101 0.000 0.973 190 D HN 0.122 nan 8.370 nan 0.000 0.460 191 K N 0.300 120.483 120.400 -0.362 0.000 2.032 191 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 191 K C 2.095 178.112 176.600 -0.971 0.000 1.048 191 K CA 0.643 56.500 56.287 -0.717 0.000 0.927 191 K CB -0.515 31.490 32.500 -0.825 0.000 0.712 191 K HN 0.167 nan 8.250 nan 0.000 0.441 192 M N 1.825 121.048 119.600 -0.627 0.000 2.159 192 M HA -0.171 4.308 4.480 -0.000 0.000 0.263 192 M C 1.601 177.804 176.300 -0.163 0.000 1.063 192 M CA 1.652 56.769 55.300 -0.306 0.000 1.110 192 M CB -0.400 32.132 32.600 -0.114 0.000 1.374 192 M HN 0.026 nan 8.290 nan 0.000 0.411 193 D N -0.283 120.031 120.400 -0.143 0.000 2.117 193 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 193 D C 1.878 178.158 176.300 -0.033 0.000 0.987 193 D CA 1.720 55.707 54.000 -0.022 0.000 0.829 193 D CB -0.169 40.649 40.800 0.031 0.000 0.961 193 D HN 0.439 nan 8.370 nan 0.000 0.460 194 A N 0.329 123.085 122.820 -0.108 0.000 1.883 194 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 194 A C 2.189 179.822 177.584 0.082 0.000 1.186 194 A CA 1.460 53.467 52.037 -0.050 0.000 0.624 194 A CB -1.284 17.636 19.000 -0.134 0.000 0.822 194 A HN 0.359 nan 8.150 nan 0.000 0.444 195 W N -0.168 121.093 121.300 -0.064 0.000 2.363 195 W HA -0.017 4.642 4.660 -0.001 0.000 0.296 195 W C 1.847 178.294 176.519 -0.119 0.000 1.212 195 W CA 0.646 57.942 57.345 -0.082 0.000 1.260 195 W CB -1.153 28.259 29.460 -0.081 0.000 1.131 195 W HN 0.252 nan 8.180 nan 0.000 0.530 196 L N -0.051 121.184 121.223 0.020 0.000 2.554 196 L HA -0.012 4.328 4.340 -0.000 0.000 0.226 196 L C 1.496 178.281 176.870 -0.143 0.000 1.137 196 L CA 0.647 55.360 54.840 -0.212 0.000 0.863 196 L CB -0.391 41.280 42.059 -0.646 0.000 0.985 196 L HN -0.212 nan 8.230 nan 0.000 0.451 197 S N -0.891 114.808 115.700 -0.001 0.000 2.578 197 S HA 0.274 4.744 4.470 -0.000 0.000 0.231 197 S C 0.729 175.366 174.600 0.062 0.000 0.994 197 S CA -0.061 58.186 58.200 0.078 0.000 0.956 197 S CB 0.816 64.087 63.200 0.119 0.000 0.870 197 S HN 0.420 nan 8.310 nan 0.000 0.494 198 G N 1.880 110.714 108.800 0.057 0.000 2.887 198 G HA2 0.486 4.446 3.960 -0.000 0.000 0.277 198 G HA3 0.486 4.446 3.960 -0.000 0.000 0.277 198 G C -2.157 172.757 174.900 0.023 0.000 1.346 198 G CA -1.393 43.735 45.100 0.048 0.000 1.058 198 G HN -0.038 nan 8.290 nan 0.000 0.535 199 P HA -0.057 nan 4.420 nan 0.000 0.218 199 P C 1.163 178.450 177.300 -0.021 0.000 1.148 199 P CA 1.080 64.177 63.100 -0.006 0.000 0.822 199 P CB 0.167 31.860 31.700 -0.011 0.000 0.784 200 N N -1.272 117.405 118.700 -0.038 0.000 2.398 200 N HA 0.117 4.857 4.740 -0.000 0.000 0.188 200 N C 1.498 176.976 175.510 -0.054 0.000 1.122 200 N CA 0.084 53.093 53.050 -0.068 0.000 0.866 200 N CB -0.022 38.385 38.487 -0.134 0.000 0.970 200 N HN 0.036 nan 8.380 nan 0.000 0.462 201 A N 2.195 125.000 122.820 -0.025 0.000 1.892 201 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 201 A C 1.832 179.404 177.584 -0.020 0.000 1.188 201 A CA 2.014 54.038 52.037 -0.022 0.000 0.631 201 A CB -0.687 18.302 19.000 -0.017 0.000 0.822 201 A HN 0.566 nan 8.150 nan 0.000 0.447 202 N N -1.448 117.245 118.700 -0.010 0.000 2.398 202 N HA 0.001 4.740 4.740 -0.000 0.000 0.188 202 N C 1.180 176.689 175.510 -0.001 0.000 1.122 202 N CA 0.693 53.743 53.050 0.000 0.000 0.866 202 N CB 0.016 38.508 38.487 0.009 0.000 0.970 202 N HN 0.427 nan 8.380 nan 0.000 0.462 203 K N 0.067 120.456 120.400 -0.019 0.000 2.356 203 K HA 0.167 4.486 4.320 -0.000 0.000 0.195 203 K C 0.106 176.695 176.600 -0.019 0.000 1.037 203 K CA 0.020 56.296 56.287 -0.019 0.000 1.014 203 K CB 0.421 32.894 32.500 -0.045 0.000 0.815 203 K HN 0.303 nan 8.250 nan 0.000 0.507 204 I N 2.209 122.759 120.570 -0.034 0.000 2.668 204 I HA -0.106 4.064 4.170 -0.000 0.000 0.285 204 I C 1.123 177.249 176.117 0.015 0.000 1.168 204 I CA 0.671 61.952 61.300 -0.031 0.000 1.424 204 I CB 0.471 38.446 38.000 -0.041 0.000 1.377 204 I HN 0.154 nan 8.210 nan 0.000 0.560 205 E N 4.160 124.388 120.200 0.047 0.000 2.364 205 E HA 0.219 4.568 4.350 -0.000 0.000 0.203 205 E C -0.542 176.091 176.600 0.056 0.000 0.888 205 E CA 0.285 56.747 56.400 0.104 0.000 0.989 205 E CB 1.090 30.934 29.700 0.241 0.000 0.985 205 E HN 0.402 nan 8.360 nan 0.000 0.499 206 V N 1.418 121.370 119.914 0.064 0.000 2.888 206 V HA 0.270 4.390 4.120 -0.000 0.000 0.309 206 V C -0.852 175.303 176.094 0.101 0.000 1.114 206 V CA -0.931 61.402 62.300 0.055 0.000 0.940 206 V CB 2.425 34.306 31.823 0.096 0.000 1.021 206 V HN -0.164 nan 8.190 nan 0.000 0.426 207 V N 5.265 125.240 119.914 0.102 0.000 2.384 207 V HA 0.551 4.670 4.120 -0.000 0.000 0.287 207 V C -0.313 175.895 176.094 0.189 0.000 1.020 207 V CA -0.354 62.029 62.300 0.140 0.000 0.850 207 V CB 1.503 33.389 31.823 0.105 0.000 0.987 207 V HN 0.660 nan 8.190 nan 0.000 0.436 208 I N 4.176 124.857 120.570 0.185 0.000 2.378 208 I HA 0.785 4.954 4.170 -0.000 0.000 0.291 208 I C 0.273 176.473 176.117 0.138 0.000 0.992 208 I CA -0.404 60.981 61.300 0.143 0.000 1.154 208 I CB 1.798 39.799 38.000 0.002 0.000 1.315 208 I HN 0.683 nan 8.210 nan 0.000 0.448 209 A N 4.444 127.340 122.820 0.127 0.000 2.374 209 A HA 0.462 4.782 4.320 -0.000 0.000 0.317 209 A C 0.175 177.819 177.584 0.099 0.000 1.094 209 A CA -0.708 51.395 52.037 0.110 0.000 0.765 209 A CB 0.867 19.931 19.000 0.107 0.000 1.268 209 A HN 0.841 nan 8.150 nan 0.000 0.438 210 N N 0.409 119.167 118.700 0.097 0.000 2.512 210 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 210 N C -0.048 175.608 175.510 0.244 0.000 1.073 210 N CA 0.764 53.900 53.050 0.144 0.000 0.911 210 N CB 0.063 38.614 38.487 0.107 0.000 0.964 210 N HN 0.787 nan 8.380 nan 0.000 0.447 211 N N -1.153 117.679 118.700 0.220 0.000 2.927 211 N HA 0.083 4.823 4.740 -0.000 0.000 0.248 211 N C -0.616 174.967 175.510 0.123 0.000 1.443 211 N CA -0.536 52.616 53.050 0.170 0.000 0.870 211 N CB 0.686 39.297 38.487 0.206 0.000 1.444 211 N HN -0.363 nan 8.380 nan 0.000 0.519 212 D N 0.388 120.839 120.400 0.084 0.000 2.117 212 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 212 D C 1.742 178.090 176.300 0.079 0.000 0.987 212 D CA 2.128 56.170 54.000 0.069 0.000 0.829 212 D CB -0.461 40.375 40.800 0.059 0.000 0.961 212 D HN 0.697 nan 8.370 nan 0.000 0.460 213 A N 0.742 123.625 122.820 0.104 0.000 1.908 213 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 213 A C 2.278 179.918 177.584 0.094 0.000 1.181 213 A CA 1.571 53.670 52.037 0.103 0.000 0.627 213 A CB -0.578 18.501 19.000 0.131 0.000 0.818 213 A HN 0.174 nan 8.150 nan 0.000 0.445 214 M N -0.778 118.892 119.600 0.117 0.000 2.175 214 M HA -0.100 4.379 4.480 -0.000 0.000 0.264 214 M C 2.545 178.880 176.300 0.058 0.000 1.063 214 M CA 1.227 56.577 55.300 0.083 0.000 1.119 214 M CB -0.429 32.226 32.600 0.091 0.000 1.377 214 M HN 0.489 nan 8.290 nan 0.000 0.415 215 A N 0.564 123.423 122.820 0.066 0.000 1.908 215 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 215 A C 2.130 179.728 177.584 0.023 0.000 1.181 215 A CA 1.720 53.783 52.037 0.043 0.000 0.627 215 A CB -0.645 18.376 19.000 0.036 0.000 0.818 215 A HN 0.466 nan 8.150 nan 0.000 0.445 216 M N -0.709 118.907 119.600 0.028 0.000 2.159 216 M HA -0.095 4.384 4.480 -0.000 0.000 0.263 216 M C 2.287 178.596 176.300 0.015 0.000 1.063 216 M CA 1.357 56.669 55.300 0.019 0.000 1.110 216 M CB -0.563 32.053 32.600 0.026 0.000 1.374 216 M HN 0.517 nan 8.290 nan 0.000 0.411 217 G N -0.012 108.798 108.800 0.017 0.000 2.422 217 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.218 217 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.218 217 G C 1.634 176.533 174.900 -0.003 0.000 1.146 217 G CA 0.920 46.022 45.100 0.004 0.000 0.769 217 G HN 0.532 nan 8.290 nan 0.000 0.547 218 A N 0.195 123.017 122.820 0.003 0.000 1.902 218 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 218 A C 2.592 180.181 177.584 0.008 0.000 1.181 218 A CA 1.713 53.754 52.037 0.007 0.000 0.623 218 A CB -0.602 18.417 19.000 0.031 0.000 0.818 218 A HN 0.240 nan 8.150 nan 0.000 0.443 219 V N 0.282 120.197 119.914 0.002 0.000 2.332 219 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 219 V C 2.609 178.709 176.094 0.010 0.000 1.055 219 V CA 2.193 64.491 62.300 -0.003 0.000 1.038 219 V CB -0.692 31.123 31.823 -0.013 0.000 0.651 219 V HN 0.504 nan 8.190 nan 0.000 0.450 220 E N 0.200 120.407 120.200 0.012 0.000 2.077 220 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 220 E C 2.343 178.965 176.600 0.037 0.000 0.989 220 E CA 1.565 57.976 56.400 0.019 0.000 0.800 220 E CB -0.515 29.193 29.700 0.013 0.000 0.746 220 E HN 0.584 nan 8.360 nan 0.000 0.452 221 A N 0.870 123.715 122.820 0.042 0.000 1.898 221 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 221 A C 2.405 180.071 177.584 0.137 0.000 1.181 221 A CA 0.916 53.006 52.037 0.089 0.000 0.620 221 A CB -0.639 18.386 19.000 0.041 0.000 0.819 221 A HN 0.182 nan 8.150 nan 0.000 0.442 222 L N -0.500 120.763 121.223 0.067 0.000 2.017 222 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 222 L C 2.629 179.551 176.870 0.086 0.000 1.073 222 L CA 1.663 56.539 54.840 0.060 0.000 0.745 222 L CB -0.424 41.645 42.059 0.018 0.000 0.894 222 L HN 0.342 nan 8.230 nan 0.000 0.432 223 K N -0.041 120.394 120.400 0.059 0.000 2.063 223 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 223 K C 2.157 178.787 176.600 0.050 0.000 1.048 223 K CA 1.513 57.827 56.287 0.045 0.000 0.928 223 K CB -0.300 32.215 32.500 0.026 0.000 0.713 223 K HN 0.308 nan 8.250 nan 0.000 0.442 224 A N 0.963 123.820 122.820 0.061 0.000 2.019 224 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 224 A C 1.433 178.983 177.584 -0.056 0.000 1.164 224 A CA 1.248 53.286 52.037 0.002 0.000 0.644 224 A CB -0.474 18.523 19.000 -0.006 0.000 0.805 224 A HN 0.346 nan 8.150 nan 0.000 0.449 225 H N -1.308 117.766 119.070 0.006 0.000 2.549 225 H HA 0.123 4.679 4.556 -0.000 0.000 0.279 225 H C -0.019 175.315 175.328 0.010 0.000 1.018 225 H CA 0.144 56.198 56.048 0.010 0.000 1.175 225 H CB -0.118 29.653 29.762 0.015 0.000 1.485 225 H HN 0.618 nan 8.280 nan 0.000 0.543 226 N N 1.750 120.510 118.700 0.101 0.000 2.727 226 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 226 N C -0.399 175.153 175.510 0.070 0.000 1.040 226 N CA 0.260 53.348 53.050 0.064 0.000 0.712 226 N CB -0.338 38.175 38.487 0.044 0.000 0.912 226 N HN 0.402 nan 8.380 nan 0.000 0.545 227 K N 0.122 120.564 120.400 0.070 0.000 2.860 227 K HA 0.070 4.389 4.320 -0.000 0.000 0.204 227 K C 1.221 177.833 176.600 0.020 0.000 1.127 227 K CA 0.246 56.559 56.287 0.044 0.000 1.050 227 K CB 0.475 32.999 32.500 0.040 0.000 0.745 227 K HN 0.364 nan 8.250 nan 0.000 0.459 228 S N -0.242 115.470 115.700 0.021 0.000 2.507 228 S HA -0.118 4.351 4.470 -0.000 0.000 0.235 228 S C 1.767 176.363 174.600 -0.007 0.000 0.988 228 S CA 1.363 59.566 58.200 0.005 0.000 0.944 228 S CB -0.176 63.032 63.200 0.013 0.000 0.762 228 S HN 0.262 nan 8.310 nan 0.000 0.526 229 S N 0.787 116.489 115.700 0.003 0.000 2.561 229 S HA 0.273 4.742 4.470 -0.000 0.000 0.225 229 S C 0.595 175.158 174.600 -0.061 0.000 0.977 229 S CA -0.365 57.840 58.200 0.007 0.000 0.926 229 S CB -0.742 62.483 63.200 0.042 0.000 0.769 229 S HN 0.590 nan 8.310 nan 0.000 0.533 230 I N 4.065 124.579 120.570 -0.094 0.000 2.371 230 I HA 0.295 4.464 4.170 -0.000 0.000 0.290 230 I C -2.208 173.756 176.117 -0.255 0.000 1.028 230 I CA -2.410 58.788 61.300 -0.170 0.000 1.345 230 I CB 0.991 38.938 38.000 -0.088 0.000 1.407 230 I HN 0.079 nan 8.210 nan 0.000 0.501 231 P HA 0.209 nan 4.420 nan 0.000 0.275 231 P C -0.833 176.273 177.300 -0.323 0.000 1.228 231 P CA -0.176 62.614 63.100 -0.516 0.000 0.786 231 P CB 1.517 32.610 31.700 -1.012 0.000 0.927 232 V N 3.341 123.031 119.914 -0.374 0.000 2.540 232 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 232 V C -0.351 175.483 176.094 -0.435 0.000 1.035 232 V CA -0.369 61.794 62.300 -0.228 0.000 0.873 232 V CB 1.240 32.984 31.823 -0.131 0.000 0.992 232 V HN 0.362 nan 8.190 nan 0.000 0.428 233 F N 1.950 121.876 119.950 -0.041 0.000 2.508 233 F HA 0.880 5.406 4.527 -0.001 0.000 0.325 233 F C 0.778 176.571 175.800 -0.012 0.000 1.090 233 F CA -0.287 57.696 58.000 -0.028 0.000 0.945 233 F CB 2.317 41.302 39.000 -0.024 0.000 1.156 233 F HN 0.648 nan 8.300 nan 0.000 0.463 234 G N 0.566 109.447 108.800 0.135 0.000 3.176 234 G HA2 0.755 4.715 3.960 -0.000 0.000 0.272 234 G HA3 0.755 4.715 3.960 -0.000 0.000 0.272 234 G C -1.921 173.020 174.900 0.069 0.000 1.349 234 G CA -0.921 44.233 45.100 0.089 0.000 0.953 234 G HN 0.495 nan 8.290 nan 0.000 0.559 235 V N -0.100 119.838 119.914 0.040 0.000 2.891 235 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 235 V C -0.552 175.528 176.094 -0.024 0.000 1.171 235 V CA -0.326 61.971 62.300 -0.004 0.000 0.943 235 V CB 2.044 33.844 31.823 -0.039 0.000 1.037 235 V HN 0.922 nan 8.190 nan 0.000 0.427 236 D N 2.634 123.021 120.400 -0.022 0.000 2.582 236 D HA -0.102 4.538 4.640 -0.000 0.000 0.224 236 D C 0.859 177.196 176.300 0.061 0.000 0.582 236 D CA 1.205 55.190 54.000 -0.026 0.000 0.914 236 D CB -0.871 39.920 40.800 -0.016 0.000 1.518 236 D HN 1.808 nan 8.370 nan 0.000 0.690 237 A N 0.908 123.751 122.820 0.039 0.000 2.667 237 A HA -0.197 4.123 4.320 -0.000 0.000 0.298 237 A C 0.264 177.896 177.584 0.080 0.000 1.483 237 A CA 1.072 53.127 52.037 0.031 0.000 0.738 237 A CB -2.299 16.686 19.000 -0.025 0.000 1.067 237 A HN 0.401 nan 8.150 nan 0.000 0.451 238 L N -0.689 120.590 121.223 0.093 0.000 2.453 238 L HA 0.167 4.506 4.340 -0.000 0.000 0.272 238 L C -0.548 176.366 176.870 0.073 0.000 1.182 238 L CA -1.401 53.501 54.840 0.102 0.000 0.858 238 L CB 0.204 42.322 42.059 0.098 0.000 1.120 238 L HN 0.194 nan 8.230 nan 0.000 0.474 239 P HA -0.247 nan 4.420 nan 0.000 0.218 239 P C 0.992 178.320 177.300 0.047 0.000 1.154 239 P CA 1.505 64.639 63.100 0.057 0.000 0.872 239 P CB 0.085 31.813 31.700 0.047 0.000 0.790 240 E N -0.405 119.820 120.200 0.042 0.000 2.160 240 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 240 E C 2.045 178.664 176.600 0.031 0.000 0.991 240 E CA 1.275 57.696 56.400 0.034 0.000 0.810 240 E CB -0.763 28.957 29.700 0.034 0.000 0.742 240 E HN 0.235 nan 8.360 nan 0.000 0.466 241 A N 1.681 124.523 122.820 0.036 0.000 1.930 241 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 241 A C 2.263 179.859 177.584 0.020 0.000 1.176 241 A CA 0.618 52.670 52.037 0.024 0.000 0.632 241 A CB -0.528 18.489 19.000 0.028 0.000 0.819 241 A HN 0.129 nan 8.150 nan 0.000 0.445 242 L N -0.586 120.658 121.223 0.035 0.000 2.127 242 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 242 L C 3.016 179.909 176.870 0.038 0.000 1.089 242 L CA 1.078 55.945 54.840 0.044 0.000 0.757 242 L CB -0.602 41.500 42.059 0.072 0.000 0.899 242 L HN 0.440 nan 8.230 nan 0.000 0.434 243 A N 0.036 122.876 122.820 0.033 0.000 1.930 243 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 243 A C 2.247 179.841 177.584 0.016 0.000 1.175 243 A CA 1.208 53.261 52.037 0.027 0.000 0.627 243 A CB -0.505 18.509 19.000 0.025 0.000 0.815 243 A HN 0.371 nan 8.150 nan 0.000 0.443 244 L N -0.635 120.593 121.223 0.008 0.000 2.217 244 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 244 L C 2.416 179.275 176.870 -0.018 0.000 1.107 244 L CA 0.590 55.425 54.840 -0.007 0.000 0.783 244 L CB -0.417 41.633 42.059 -0.015 0.000 0.919 244 L HN 0.242 nan 8.230 nan 0.000 0.442 245 V N 0.139 120.046 119.914 -0.011 0.000 2.307 245 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 245 V C 2.542 178.642 176.094 0.009 0.000 1.045 245 V CA 1.761 64.052 62.300 -0.015 0.000 1.024 245 V CB -0.444 31.378 31.823 -0.002 0.000 0.651 245 V HN 0.404 nan 8.190 nan 0.000 0.449 246 K N -0.055 120.360 120.400 0.025 0.000 2.044 246 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 246 K C 2.390 179.005 176.600 0.025 0.000 1.049 246 K CA 1.986 58.292 56.287 0.033 0.000 0.927 246 K CB -0.318 32.203 32.500 0.035 0.000 0.713 246 K HN 0.356 nan 8.250 nan 0.000 0.443 247 S N -1.346 114.364 115.700 0.016 0.000 2.423 247 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 247 S C 1.131 175.736 174.600 0.010 0.000 1.014 247 S CA 1.133 59.341 58.200 0.012 0.000 0.965 247 S CB 0.010 63.213 63.200 0.006 0.000 0.785 247 S HN 0.712 nan 8.310 nan 0.000 0.495 248 G N -0.142 108.658 108.800 0.001 0.000 2.175 248 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 248 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 248 G C 0.821 175.702 174.900 -0.031 0.000 0.982 248 G CA 0.402 45.500 45.100 -0.004 0.000 0.641 248 G HN 0.675 nan 8.290 nan 0.000 0.527 249 A N -1.081 121.717 122.820 -0.036 0.000 2.014 249 A HA 0.607 4.927 4.320 -0.000 0.000 0.218 249 A C 1.060 178.584 177.584 -0.099 0.000 1.163 249 A CA 1.635 53.640 52.037 -0.052 0.000 0.652 249 A CB 0.109 19.091 19.000 -0.030 0.000 0.808 249 A HN 1.222 nan 8.150 nan 0.000 0.449 250 L N -1.674 119.478 121.223 -0.118 0.000 2.341 250 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 250 L C 0.997 177.696 176.870 -0.284 0.000 1.005 250 L CA 0.210 54.933 54.840 -0.194 0.000 0.818 250 L CB 1.631 43.615 42.059 -0.125 0.000 1.259 250 L HN 0.080 nan 8.230 nan 0.000 0.418 251 A N 3.265 125.759 122.820 -0.544 0.000 1.970 251 A HA 0.602 4.921 4.320 -0.000 0.000 0.216 251 A C 0.850 178.093 177.584 -0.569 0.000 1.170 251 A CA 1.033 52.651 52.037 -0.698 0.000 0.645 251 A CB -0.479 17.752 19.000 -1.282 0.000 0.816 251 A HN 0.921 nan 8.150 nan 0.000 0.447 252 G N -3.345 105.193 108.800 -0.436 0.000 2.489 252 G HA2 0.492 4.451 3.960 -0.000 0.000 0.291 252 G HA3 0.492 4.451 3.960 -0.000 0.000 0.291 252 G C -0.865 174.065 174.900 0.051 0.000 1.487 252 G CA 0.414 45.498 45.100 -0.025 0.000 0.795 252 G HN 0.512 nan 8.290 nan 0.000 0.513 253 T N -1.958 112.631 114.554 0.058 0.000 2.647 253 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 253 T C -1.689 173.014 174.700 0.005 0.000 1.126 253 T CA -0.244 61.877 62.100 0.035 0.000 1.040 253 T CB 1.758 70.627 68.868 0.001 0.000 1.472 253 T HN 1.180 nan 8.240 nan 0.000 0.500 254 V N 2.291 122.195 119.914 -0.016 0.000 2.668 254 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 254 V C -0.648 175.455 176.094 0.014 0.000 1.071 254 V CA -0.908 61.379 62.300 -0.021 0.000 0.894 254 V CB 1.533 33.335 31.823 -0.035 0.000 1.008 254 V HN 0.884 nan 8.190 nan 0.000 0.425 255 L N 4.418 125.630 121.223 -0.018 0.000 2.433 255 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 255 L C 0.223 177.183 176.870 0.151 0.000 1.128 255 L CA 0.712 55.570 54.840 0.029 0.000 0.875 255 L CB 0.303 42.342 42.059 -0.034 0.000 1.171 255 L HN 0.713 nan 8.230 nan 0.000 0.463 256 N N 3.459 122.234 118.700 0.125 0.000 2.439 256 N HA 0.081 4.820 4.740 -0.000 0.000 0.249 256 N C -0.933 174.665 175.510 0.146 0.000 1.003 256 N CA -0.369 52.691 53.050 0.017 0.000 0.942 256 N CB 0.672 39.026 38.487 -0.221 0.000 1.115 256 N HN 0.540 nan 8.380 nan 0.000 0.505 257 D N 3.435 123.867 120.400 0.054 0.000 2.498 257 D HA 0.169 4.809 4.640 -0.000 0.000 0.229 257 D C 1.044 177.438 176.300 0.156 0.000 1.188 257 D CA -0.176 53.892 54.000 0.114 0.000 1.028 257 D CB 0.243 41.077 40.800 0.057 0.000 1.087 257 D HN 0.584 nan 8.370 nan 0.000 0.510 258 A N 4.261 127.212 122.820 0.218 0.000 1.883 258 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 258 A C 2.034 179.609 177.584 -0.014 0.000 1.186 258 A CA 1.160 53.226 52.037 0.047 0.000 0.624 258 A CB -0.258 18.664 19.000 -0.130 0.000 0.822 258 A HN 0.482 nan 8.150 nan 0.000 0.444 259 N N 0.336 119.046 118.700 0.016 0.000 2.120 259 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 259 N C 1.426 176.960 175.510 0.041 0.000 1.024 259 N CA 1.835 54.892 53.050 0.011 0.000 0.852 259 N CB -0.725 37.781 38.487 0.031 0.000 1.003 259 N HN 0.715 nan 8.380 nan 0.000 0.424 260 N N 0.276 119.025 118.700 0.082 0.000 2.354 260 N HA 0.000 4.740 4.740 -0.000 0.000 0.179 260 N C 1.552 177.042 175.510 -0.034 0.000 1.021 260 N CA 0.319 53.462 53.050 0.154 0.000 0.887 260 N CB 0.104 38.749 38.487 0.262 0.000 0.974 260 N HN 0.331 nan 8.380 nan 0.000 0.437 261 Q N 0.277 120.040 119.800 -0.063 0.000 2.172 261 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 261 Q C 2.111 177.985 176.000 -0.210 0.000 0.964 261 Q CA 1.115 56.828 55.803 -0.150 0.000 0.855 261 Q CB 0.026 28.750 28.738 -0.024 0.000 0.918 261 Q HN 0.394 nan 8.270 nan 0.000 0.444 262 A N 1.566 124.295 122.820 -0.151 0.000 1.873 262 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 262 A C 2.006 179.504 177.584 -0.144 0.000 1.186 262 A CA 1.527 53.452 52.037 -0.188 0.000 0.616 262 A CB -0.401 18.511 19.000 -0.147 0.000 0.823 262 A HN 0.174 nan 8.150 nan 0.000 0.442 263 K N -0.336 120.033 120.400 -0.053 0.000 2.026 263 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 263 K C 2.189 178.795 176.600 0.009 0.000 1.048 263 K CA 1.259 57.601 56.287 0.091 0.000 0.929 263 K CB -0.333 32.315 32.500 0.247 0.000 0.713 263 K HN 0.360 nan 8.250 nan 0.000 0.439 264 A N 0.625 123.177 122.820 -0.446 0.000 1.902 264 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 264 A C 2.186 179.421 177.584 -0.583 0.000 1.181 264 A CA 2.231 53.600 52.037 -1.113 0.000 0.623 264 A CB -1.059 16.970 19.000 -1.620 0.000 0.818 264 A HN 0.445 nan 8.150 nan 0.000 0.443 265 T N -0.819 113.473 114.554 -0.437 0.000 2.684 265 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 265 T C 1.638 176.173 174.700 -0.274 0.000 1.036 265 T CA 1.689 63.550 62.100 -0.398 0.000 1.148 265 T CB -0.407 68.082 68.868 -0.630 0.000 0.863 265 T HN 0.464 nan 8.240 nan 0.000 0.436 266 F N 2.330 122.101 119.950 -0.298 0.000 2.084 266 F HA -0.102 4.424 4.527 -0.001 0.000 0.296 266 F C 2.008 177.728 175.800 -0.133 0.000 1.111 266 F CA 1.341 59.224 58.000 -0.194 0.000 1.224 266 F CB -0.405 38.509 39.000 -0.144 0.000 0.991 266 F HN 0.038 nan 8.300 nan 0.000 0.471 267 D N 0.502 120.861 120.400 -0.067 0.000 2.104 267 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 267 D C 2.302 178.476 176.300 -0.210 0.000 0.994 267 D CA 1.483 55.436 54.000 -0.078 0.000 0.830 267 D CB -0.592 40.341 40.800 0.223 0.000 0.959 267 D HN 0.248 nan 8.370 nan 0.000 0.452 268 L N 1.013 122.083 121.223 -0.256 0.000 2.017 268 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 268 L C 2.489 179.163 176.870 -0.327 0.000 1.073 268 L CA 1.533 56.190 54.840 -0.306 0.000 0.745 268 L CB -0.938 40.907 42.059 -0.357 0.000 0.894 268 L HN -0.042 nan 8.230 nan 0.000 0.432 269 A N -0.622 121.996 122.820 -0.336 0.000 1.892 269 A HA -0.318 4.001 4.320 -0.000 0.000 0.218 269 A C 2.440 179.825 177.584 -0.332 0.000 1.188 269 A CA 2.312 54.163 52.037 -0.310 0.000 0.631 269 A CB -0.619 18.200 19.000 -0.301 0.000 0.822 269 A HN 0.399 nan 8.150 nan 0.000 0.447 270 K N -0.360 119.752 120.400 -0.480 0.000 2.026 270 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 270 K C 1.892 178.340 176.600 -0.253 0.000 1.048 270 K CA 1.738 57.770 56.287 -0.425 0.000 0.929 270 K CB -0.329 31.798 32.500 -0.623 0.000 0.713 270 K HN 0.664 nan 8.250 nan 0.000 0.439 271 N N 0.305 118.867 118.700 -0.229 0.000 2.084 271 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 271 N C 1.893 177.313 175.510 -0.151 0.000 1.030 271 N CA 1.268 54.222 53.050 -0.160 0.000 0.849 271 N CB -0.067 38.335 38.487 -0.141 0.000 1.012 271 N HN 0.101 nan 8.380 nan 0.000 0.423 272 L N 0.651 121.761 121.223 -0.188 0.000 2.046 272 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 272 L C 2.513 179.316 176.870 -0.111 0.000 1.077 272 L CA 0.778 55.526 54.840 -0.154 0.000 0.747 272 L CB -0.491 41.452 42.059 -0.192 0.000 0.896 272 L HN 0.224 nan 8.230 nan 0.000 0.432 273 A N -0.576 122.168 122.820 -0.128 0.000 2.019 273 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 273 A C 1.747 179.287 177.584 -0.074 0.000 1.164 273 A CA 1.895 53.874 52.037 -0.096 0.000 0.644 273 A CB -0.363 18.568 19.000 -0.114 0.000 0.805 273 A HN 0.340 nan 8.150 nan 0.000 0.449 274 D N -1.405 118.945 120.400 -0.084 0.000 2.350 274 D HA 0.257 4.897 4.640 -0.000 0.000 0.213 274 D C 1.240 177.510 176.300 -0.049 0.000 1.031 274 D CA 1.035 54.998 54.000 -0.062 0.000 0.861 274 D CB 0.042 40.802 40.800 -0.066 0.000 0.926 274 D HN 0.553 nan 8.370 nan 0.000 0.520 275 G N 1.586 110.354 108.800 -0.052 0.000 2.225 275 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 275 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 275 G C 0.866 175.744 174.900 -0.038 0.000 1.060 275 G CA 0.124 45.200 45.100 -0.039 0.000 0.833 275 G HN 0.340 nan 8.290 nan 0.000 0.498 276 K N -0.170 120.199 120.400 -0.052 0.000 2.374 276 K HA 0.436 4.755 4.320 -0.000 0.000 0.202 276 K C 1.161 177.734 176.600 -0.046 0.000 1.040 276 K CA 0.194 56.453 56.287 -0.046 0.000 1.085 276 K CB 0.922 33.391 32.500 -0.052 0.000 0.873 276 K HN 1.595 nan 8.250 nan 0.000 0.539 277 G N 1.341 110.108 108.800 -0.055 0.000 3.153 277 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 277 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 277 G C 0.660 175.504 174.900 -0.092 0.000 0.995 277 G CA -0.306 44.765 45.100 -0.048 0.000 0.783 277 G HN 0.142 nan 8.290 nan 0.000 0.551 278 A N 2.209 124.934 122.820 -0.157 0.000 1.896 278 A HA 0.118 4.437 4.320 -0.000 0.000 0.220 278 A C 2.737 180.243 177.584 -0.131 0.000 1.206 278 A CA 3.452 55.324 52.037 -0.275 0.000 0.647 278 A CB -0.555 18.135 19.000 -0.517 0.000 0.828 278 A HN 2.560 nan 8.150 nan 0.000 0.455 279 A N -1.214 121.585 122.820 -0.035 0.000 2.308 279 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 279 A C 0.152 177.755 177.584 0.030 0.000 1.216 279 A CA 0.128 52.193 52.037 0.046 0.000 0.864 279 A CB -0.343 18.708 19.000 0.085 0.000 0.902 279 A HN 0.407 nan 8.150 nan 0.000 0.499 280 D N 0.604 121.002 120.400 -0.003 0.000 2.772 280 D HA 0.291 4.931 4.640 -0.000 0.000 0.227 280 D C 1.411 177.706 176.300 -0.007 0.000 1.114 280 D CA 1.970 55.964 54.000 -0.009 0.000 0.832 280 D CB 0.082 40.868 40.800 -0.023 0.000 1.154 280 D HN 0.534 nan 8.370 nan 0.000 0.514 281 G N 2.095 110.887 108.800 -0.013 0.000 2.203 281 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.263 281 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.263 281 G C 0.489 175.370 174.900 -0.032 0.000 1.012 281 G CA 0.872 45.959 45.100 -0.021 0.000 0.749 281 G HN 0.860 nan 8.290 nan 0.000 0.512 282 T N -3.877 110.655 114.554 -0.036 0.000 2.887 282 T HA 0.587 4.936 4.350 -0.000 0.000 0.292 282 T C 0.494 175.091 174.700 -0.171 0.000 1.087 282 T CA 0.014 62.051 62.100 -0.105 0.000 1.009 282 T CB 1.905 70.789 68.868 0.026 0.000 1.203 282 T HN 0.108 nan 8.240 nan 0.000 0.518 283 N N -0.772 117.702 118.700 -0.376 0.000 2.230 283 N HA 0.165 4.905 4.740 -0.000 0.000 0.202 283 N C -0.669 174.690 175.510 -0.252 0.000 1.119 283 N CA -0.840 52.032 53.050 -0.298 0.000 0.851 283 N CB 0.323 38.619 38.487 -0.318 0.000 0.990 283 N HN 0.591 nan 8.380 nan 0.000 0.497 284 W N 2.175 123.465 121.300 -0.016 0.000 2.210 284 W HA 0.064 4.724 4.660 -0.000 0.000 0.330 284 W C 0.584 177.102 176.519 -0.003 0.000 1.334 284 W CA -0.733 56.604 57.345 -0.013 0.000 1.227 284 W CB 0.464 29.909 29.460 -0.026 0.000 1.178 284 W HN -0.055 nan 8.180 nan 0.000 0.560 285 K N 4.542 125.107 120.400 0.276 0.000 2.268 285 K HA 0.402 4.722 4.320 -0.000 0.000 0.276 285 K C -0.992 175.703 176.600 0.158 0.000 1.080 285 K CA -0.085 56.301 56.287 0.164 0.000 0.910 285 K CB 0.015 32.587 32.500 0.121 0.000 1.163 285 K HN 0.475 nan 8.250 nan 0.000 0.465 286 I N 3.329 123.983 120.570 0.140 0.000 2.342 286 I HA 0.198 4.367 4.170 -0.000 0.000 0.291 286 I C -0.443 175.742 176.117 0.113 0.000 1.010 286 I CA -0.599 60.783 61.300 0.136 0.000 1.308 286 I CB 1.313 39.407 38.000 0.158 0.000 1.400 286 I HN 0.681 nan 8.210 nan 0.000 0.488 287 D N 6.988 127.452 120.400 0.107 0.000 2.469 287 D HA 0.143 4.782 4.640 -0.000 0.000 0.251 287 D C -0.065 176.281 176.300 0.077 0.000 1.173 287 D CA -0.471 53.578 54.000 0.082 0.000 0.882 287 D CB 0.516 41.360 40.800 0.074 0.000 1.129 287 D HN 0.431 nan 8.370 nan 0.000 0.549 288 N N 4.132 122.869 118.700 0.060 0.000 2.688 288 N HA -0.275 4.465 4.740 -0.000 0.000 0.258 288 N C -0.520 175.004 175.510 0.023 0.000 1.016 288 N CA 1.245 54.314 53.050 0.032 0.000 0.747 288 N CB -0.760 37.740 38.487 0.022 0.000 0.895 288 N HN 0.740 nan 8.380 nan 0.000 0.543 289 K N -3.002 117.424 120.400 0.043 0.000 3.209 289 K HA -0.227 4.093 4.320 -0.000 0.000 0.289 289 K C -0.684 176.029 176.600 0.189 0.000 1.191 289 K CA 1.212 57.528 56.287 0.049 0.000 0.851 289 K CB -1.531 30.742 32.500 -0.379 0.000 1.242 289 K HN 0.235 nan 8.250 nan 0.000 0.480 290 V N 0.945 120.963 119.914 0.174 0.000 2.680 290 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 290 V C 0.059 176.233 176.094 0.133 0.000 1.052 290 V CA -0.902 61.513 62.300 0.192 0.000 0.908 290 V CB 2.231 34.173 31.823 0.199 0.000 1.001 290 V HN -0.044 nan 8.190 nan 0.000 0.431 291 V N 5.189 125.143 119.914 0.067 0.000 2.448 291 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 291 V C -0.118 175.970 176.094 -0.011 0.000 1.025 291 V CA -0.684 61.617 62.300 0.001 0.000 0.859 291 V CB 1.750 33.489 31.823 -0.140 0.000 0.988 291 V HN 0.801 nan 8.190 nan 0.000 0.431 292 R N 3.203 123.723 120.500 0.033 0.000 2.437 292 R HA 0.724 5.063 4.340 -0.000 0.000 0.310 292 R C -1.362 174.948 176.300 0.015 0.000 0.955 292 R CA -0.643 55.476 56.100 0.032 0.000 0.851 292 R CB 2.410 32.756 30.300 0.076 0.000 1.161 292 R HN 0.517 nan 8.270 nan 0.000 0.446 293 V N 4.901 124.792 119.914 -0.038 0.000 2.427 293 V HA 0.323 4.443 4.120 -0.000 0.000 0.286 293 V C -2.007 174.031 176.094 -0.094 0.000 1.034 293 V CA -2.125 60.158 62.300 -0.028 0.000 0.893 293 V CB 1.603 33.400 31.823 -0.042 0.000 0.982 293 V HN 0.651 nan 8.190 nan 0.000 0.452 294 P HA 0.253 nan 4.420 nan 0.000 0.272 294 P C -1.172 176.089 177.300 -0.066 0.000 1.223 294 P CA -0.125 62.969 63.100 -0.010 0.000 0.784 294 P CB 0.316 32.053 31.700 0.062 0.000 0.923 295 Y N -0.151 120.175 120.300 0.042 0.000 2.403 295 Y HA 0.485 5.035 4.550 -0.000 0.000 0.323 295 Y C 0.407 176.325 175.900 0.030 0.000 1.226 295 Y CA -0.273 57.842 58.100 0.023 0.000 1.235 295 Y CB 1.265 39.723 38.460 -0.003 0.000 1.248 295 Y HN -0.001 nan 8.280 nan 0.000 0.489 296 V N 1.603 121.633 119.914 0.192 0.000 2.668 296 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 296 V C 0.182 176.281 176.094 0.009 0.000 1.071 296 V CA -1.209 61.158 62.300 0.111 0.000 0.894 296 V CB 1.559 33.473 31.823 0.151 0.000 1.008 296 V HN 0.968 nan 8.190 nan 0.000 0.425 297 G N 2.756 111.567 108.800 0.018 0.000 2.544 297 G HA2 0.503 4.463 3.960 -0.000 0.000 0.242 297 G HA3 0.503 4.463 3.960 -0.000 0.000 0.242 297 G C -0.701 174.132 174.900 -0.113 0.000 1.247 297 G CA -0.112 44.978 45.100 -0.018 0.000 0.840 297 G HN 0.696 nan 8.290 nan 0.000 0.578 298 V N 2.943 122.780 119.914 -0.129 0.000 2.623 298 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 298 V C -0.845 175.250 176.094 0.001 0.000 1.054 298 V CA -0.686 61.501 62.300 -0.188 0.000 0.882 298 V CB 1.740 33.293 31.823 -0.448 0.000 1.002 298 V HN 1.087 nan 8.190 nan 0.000 0.424 299 D N 2.975 123.424 120.400 0.081 0.000 2.825 299 D HA 0.338 4.978 4.640 -0.000 0.000 0.327 299 D C 0.570 176.958 176.300 0.147 0.000 1.277 299 D CA -0.709 53.374 54.000 0.138 0.000 0.950 299 D CB 0.937 41.908 40.800 0.286 0.000 1.438 299 D HN 0.067 nan 8.370 nan 0.000 0.526 300 K N -0.461 120.032 120.400 0.155 0.000 2.103 300 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 300 K C 0.948 177.630 176.600 0.138 0.000 1.048 300 K CA 1.505 57.873 56.287 0.135 0.000 0.930 300 K CB -0.348 32.233 32.500 0.135 0.000 0.716 300 K HN 0.444 nan 8.250 nan 0.000 0.444 301 D N 0.567 121.058 120.400 0.152 0.000 2.218 301 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 301 D C 1.132 177.513 176.300 0.135 0.000 0.976 301 D CA 1.112 55.186 54.000 0.124 0.000 0.853 301 D CB -0.164 40.701 40.800 0.107 0.000 0.939 301 D HN 0.608 nan 8.370 nan 0.000 0.481 302 N N -0.574 118.237 118.700 0.185 0.000 2.240 302 N HA 0.033 4.773 4.740 -0.000 0.000 0.240 302 N C 1.371 177.092 175.510 0.351 0.000 1.277 302 N CA -0.265 52.930 53.050 0.242 0.000 0.873 302 N CB 0.298 38.969 38.487 0.307 0.000 1.222 302 N HN -0.128 nan 8.380 nan 0.000 0.507 303 L N 1.813 123.197 121.223 0.268 0.000 1.990 303 L HA -0.014 4.325 4.340 -0.000 0.000 0.213 303 L C 2.442 179.459 176.870 0.246 0.000 1.072 303 L CA 2.181 57.192 54.840 0.285 0.000 0.755 303 L CB -0.874 41.283 42.059 0.163 0.000 0.889 303 L HN 0.333 nan 8.230 nan 0.000 0.432 304 A N -0.833 122.066 122.820 0.132 0.000 2.204 304 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 304 A C 1.886 179.454 177.584 -0.026 0.000 1.165 304 A CA 2.012 54.081 52.037 0.053 0.000 0.671 304 A CB -0.717 18.305 19.000 0.036 0.000 0.792 304 A HN 0.762 nan 8.150 nan 0.000 0.473 305 E N -2.264 117.860 120.200 -0.127 0.000 2.476 305 E HA 0.204 4.554 4.350 -0.000 0.000 0.199 305 E C 0.718 176.913 176.600 -0.674 0.000 1.021 305 E CA 0.133 56.281 56.400 -0.420 0.000 0.907 305 E CB 0.070 29.442 29.700 -0.547 0.000 0.974 305 E HN 0.712 nan 8.360 nan 0.000 0.489 306 F N 0.221 120.196 119.950 0.040 0.000 2.514 306 F HA 0.223 4.750 4.527 -0.000 0.000 0.281 306 F C 1.370 177.192 175.800 0.037 0.000 1.060 306 F CA -0.303 57.723 58.000 0.043 0.000 1.397 306 F CB 0.067 39.099 39.000 0.054 0.000 1.129 306 F HN -0.220 nan 8.300 nan 0.000 0.620 307 S N 1.072 116.895 115.700 0.205 0.000 2.572 307 S HA 0.099 4.568 4.470 -0.000 0.000 0.279 307 S C -0.066 174.574 174.600 0.066 0.000 1.341 307 S CA -0.684 57.591 58.200 0.125 0.000 1.043 307 S CB 0.077 63.340 63.200 0.105 0.000 0.887 307 S HN 0.150 nan 8.310 nan 0.000 0.516 308 K N 2.796 123.230 120.400 0.057 0.000 2.326 308 K HA -0.178 4.142 4.320 -0.000 0.000 0.241 308 K C -0.010 176.601 176.600 0.019 0.000 1.208 308 K CA 0.978 57.286 56.287 0.035 0.000 1.219 308 K CB -0.413 32.106 32.500 0.032 0.000 0.717 308 K HN 0.428 nan 8.250 nan 0.000 0.526 309 K N 0.000 120.406 120.400 0.010 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 309 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543