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 3omn_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.822 176.870 -0.079 0.000 1.165 30 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 30 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 31 E N 2.307 122.452 120.200 -0.092 0.000 2.289 31 E HA 0.353 4.703 4.350 0.000 0.000 0.278 31 E C -0.812 175.676 176.600 -0.186 0.000 1.032 31 E CA -0.542 55.799 56.400 -0.098 0.000 0.854 31 E CB 0.945 30.603 29.700 -0.071 0.000 1.046 31 E HN 0.379 nan 8.360 nan 0.000 0.409 32 I N 6.836 127.330 120.570 -0.126 0.000 2.421 32 I HA -0.006 4.164 4.170 0.000 0.000 0.291 32 I C 0.802 176.812 176.117 -0.179 0.000 1.089 32 I CA 0.300 61.504 61.300 -0.161 0.000 1.354 32 I CB 0.299 38.321 38.000 0.035 0.000 1.413 32 I HN 0.649 nan 8.210 nan 0.000 0.513 33 I N 4.392 124.745 120.570 -0.361 0.000 3.366 33 I HA 0.159 4.329 4.170 0.000 0.000 0.267 33 I C 1.696 177.763 176.117 -0.083 0.000 1.149 33 I CA 0.124 61.298 61.300 -0.209 0.000 1.436 33 I CB -0.009 37.870 38.000 -0.202 0.000 1.379 33 I HN 0.599 nan 8.210 nan 0.000 0.460 34 G N 4.513 113.219 108.800 -0.157 0.000 2.865 34 G HA2 0.357 4.317 3.960 0.000 0.000 0.292 34 G HA3 0.357 4.317 3.960 0.000 0.000 0.292 34 G C -0.027 174.905 174.900 0.053 0.000 0.800 34 G CA -0.071 45.066 45.100 0.063 0.000 1.838 34 G HN 0.198 nan 8.290 nan 0.000 0.535 35 R N 1.753 122.311 120.500 0.096 0.000 2.710 35 R HA 0.493 4.833 4.340 0.000 0.000 0.270 35 R C -3.412 172.930 176.300 0.071 0.000 1.021 35 R CA -1.657 54.532 56.100 0.148 0.000 0.889 35 R CB 1.301 31.741 30.300 0.233 0.000 1.243 35 R HN 0.088 nan 8.270 nan 0.000 0.464 36 P HA 0.189 nan 4.420 nan 0.000 0.275 36 P C -1.075 176.234 177.300 0.015 0.000 1.228 36 P CA -0.221 62.887 63.100 0.014 0.000 0.786 36 P CB 0.947 32.639 31.700 -0.014 0.000 0.927 37 Q N 1.784 121.590 119.800 0.011 0.000 2.342 37 Q HA 0.448 4.788 4.340 0.000 0.000 0.267 37 Q C -2.255 173.745 176.000 -0.000 0.000 1.038 37 Q CA -2.059 53.750 55.803 0.011 0.000 0.832 37 Q CB 0.834 29.583 28.738 0.017 0.000 1.323 37 Q HN 0.346 nan 8.270 nan 0.000 0.448 38 P HA -0.033 nan 4.420 nan 0.000 0.260 38 P C 0.478 177.773 177.300 -0.009 0.000 1.172 38 P CA 1.032 64.129 63.100 -0.004 0.000 0.760 38 P CB 0.241 31.941 31.700 0.000 0.000 0.773 39 G N 2.396 111.187 108.800 -0.015 0.000 2.166 39 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 39 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 39 G C 0.691 175.576 174.900 -0.026 0.000 0.986 39 G CA -0.094 44.994 45.100 -0.020 0.000 0.683 39 G HN 0.924 nan 8.290 nan 0.000 0.527 40 G N -0.791 107.993 108.800 -0.027 0.000 2.484 40 G HA2 0.504 4.464 3.960 0.000 0.000 0.235 40 G HA3 0.504 4.464 3.960 0.000 0.000 0.235 40 G C 1.032 175.897 174.900 -0.057 0.000 1.282 40 G CA 1.113 46.192 45.100 -0.034 0.000 0.857 40 G HN 1.330 nan 8.290 nan 0.000 0.571 41 T N -1.071 113.440 114.554 -0.073 0.000 3.016 41 T HA 0.403 4.753 4.350 0.000 0.000 0.271 41 T C 1.008 175.611 174.700 -0.163 0.000 0.968 41 T CA 0.516 62.553 62.100 -0.105 0.000 0.891 41 T CB 0.545 69.361 68.868 -0.086 0.000 1.149 41 T HN 0.822 nan 8.240 nan 0.000 0.524 42 G N 0.574 109.286 108.800 -0.146 0.000 2.613 42 G HA2 0.609 4.569 3.960 0.000 0.000 0.303 42 G HA3 0.609 4.569 3.960 0.000 0.000 0.303 42 G C -0.766 173.993 174.900 -0.236 0.000 1.312 42 G CA -1.017 43.959 45.100 -0.207 0.000 1.036 42 G HN 0.169 nan 8.290 nan 0.000 0.513 43 F N -0.097 119.748 119.950 -0.176 0.000 2.535 43 F HA 0.177 4.705 4.527 0.000 0.000 0.332 43 F C 1.549 177.300 175.800 -0.082 0.000 1.208 43 F CA 0.229 58.105 58.000 -0.208 0.000 1.330 43 F CB 0.479 39.123 39.000 -0.592 0.000 1.167 43 F HN 0.254 nan 8.300 nan 0.000 0.597 44 Q N 1.683 121.622 119.800 0.231 0.000 2.417 44 Q HA 0.174 4.514 4.340 0.000 0.000 0.241 44 Q C -2.148 174.010 176.000 0.263 0.000 1.008 44 Q CA -1.745 54.165 55.803 0.177 0.000 0.901 44 Q CB 0.081 28.893 28.738 0.124 0.000 1.259 44 Q HN 0.213 nan 8.270 nan 0.000 0.489 45 P HA -0.100 nan 4.420 nan 0.000 0.266 45 P C -0.730 176.681 177.300 0.185 0.000 1.193 45 P CA 0.303 63.534 63.100 0.217 0.000 0.770 45 P CB 0.556 32.352 31.700 0.160 0.000 0.836 46 S N 1.734 117.484 115.700 0.083 0.000 2.565 46 S HA 0.498 4.968 4.470 0.000 0.000 0.274 46 S C 0.559 175.145 174.600 -0.023 0.000 1.309 46 S CA 0.050 58.170 58.200 -0.134 0.000 1.043 46 S CB -0.216 62.752 63.200 -0.386 0.000 0.939 46 S HN 0.459 nan 8.310 nan 0.000 0.504 47 A N 3.207 126.002 122.820 -0.043 0.000 2.624 47 A HA 0.533 4.853 4.320 0.000 0.000 0.287 47 A C 0.201 177.727 177.584 -0.096 0.000 1.087 47 A CA 0.065 52.083 52.037 -0.033 0.000 0.964 47 A CB -0.193 18.738 19.000 -0.115 0.000 1.231 47 A HN 1.129 nan 8.150 nan 0.000 0.551 48 S N -1.364 114.270 115.700 -0.111 0.000 2.588 48 S HA 0.658 5.128 4.470 0.000 0.000 0.275 48 S C -2.566 171.953 174.600 -0.137 0.000 1.130 48 S CA -0.981 57.130 58.200 -0.148 0.000 0.855 48 S CB 1.936 65.012 63.200 -0.207 0.000 1.116 48 S HN -0.104 nan 8.310 nan 0.000 0.472 49 P HA -0.053 nan 4.420 nan 0.000 0.217 49 P C 1.555 178.802 177.300 -0.089 0.000 1.150 49 P CA 0.779 63.843 63.100 -0.060 0.000 0.832 49 P CB -0.158 31.559 31.700 0.029 0.000 0.787 50 V N 0.764 120.581 119.914 -0.161 0.000 2.358 50 V HA -0.215 3.905 4.120 0.000 0.000 0.246 50 V C 2.794 178.792 176.094 -0.160 0.000 1.047 50 V CA 2.220 64.418 62.300 -0.170 0.000 1.035 50 V CB -1.612 30.007 31.823 -0.340 0.000 0.658 50 V HN 0.103 nan 8.190 nan 0.000 0.452 51 A N -0.639 122.055 122.820 -0.209 0.000 1.933 51 A HA -0.219 4.101 4.320 0.000 0.000 0.218 51 A C 2.387 179.700 177.584 -0.451 0.000 1.175 51 A CA 2.404 54.265 52.037 -0.293 0.000 0.628 51 A CB -0.951 17.870 19.000 -0.297 0.000 0.814 51 A HN 0.488 nan 8.150 nan 0.000 0.444 52 T N 0.164 114.518 114.554 -0.333 0.000 2.684 52 T HA -0.213 4.137 4.350 0.000 0.000 0.267 52 T C 2.066 176.733 174.700 -0.054 0.000 1.036 52 T CA 1.877 63.838 62.100 -0.232 0.000 1.148 52 T CB -0.290 68.505 68.868 -0.122 0.000 0.863 52 T HN 0.633 nan 8.240 nan 0.000 0.436 53 Q N 0.027 119.811 119.800 -0.027 0.000 2.084 53 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 53 Q C 2.407 178.487 176.000 0.134 0.000 0.978 53 Q CA 1.159 57.007 55.803 0.074 0.000 0.844 53 Q CB -0.340 28.429 28.738 0.051 0.000 0.898 53 Q HN 0.535 nan 8.270 nan 0.000 0.426 54 I N 0.040 120.629 120.570 0.031 0.000 2.179 54 I HA -0.309 3.861 4.170 0.000 0.000 0.242 54 I C 2.124 178.245 176.117 0.005 0.000 1.088 54 I CA 1.377 62.680 61.300 0.004 0.000 1.357 54 I CB -0.486 37.454 38.000 -0.100 0.000 1.051 54 I HN 0.332 nan 8.210 nan 0.000 0.409 55 H N -1.369 117.560 119.070 -0.235 0.000 2.387 55 H HA -0.257 4.299 4.556 0.000 0.000 0.299 55 H C 2.064 177.437 175.328 0.076 0.000 1.090 55 H CA 1.686 57.636 56.048 -0.163 0.000 1.332 55 H CB -0.133 29.579 29.762 -0.083 0.000 1.386 55 H HN 0.488 nan 8.280 nan 0.000 0.516 56 W N 1.398 122.759 121.300 0.102 0.000 2.407 56 W HA -0.153 4.507 4.660 0.000 0.000 0.305 56 W C 2.302 178.872 176.519 0.084 0.000 1.196 56 W CA 0.649 58.036 57.345 0.069 0.000 1.311 56 W CB -0.441 29.025 29.460 0.010 0.000 1.135 56 W HN 0.044 nan 8.180 nan 0.000 0.514 57 L N 1.263 122.673 121.223 0.312 0.000 2.012 57 L HA -0.233 4.107 4.340 0.000 0.000 0.210 57 L C 2.220 179.139 176.870 0.081 0.000 1.073 57 L CA 2.702 57.659 54.840 0.195 0.000 0.748 57 L CB -1.425 40.813 42.059 0.298 0.000 0.891 57 L HN 0.164 nan 8.230 nan 0.000 0.431 58 D N -1.102 119.368 120.400 0.117 0.000 2.117 58 D HA -0.177 4.463 4.640 0.000 0.000 0.197 58 D C 1.981 178.312 176.300 0.052 0.000 0.987 58 D CA 1.354 55.441 54.000 0.145 0.000 0.829 58 D CB -0.039 40.972 40.800 0.353 0.000 0.961 58 D HN 0.481 nan 8.370 nan 0.000 0.460 59 G N -0.033 108.769 108.800 0.004 0.000 2.422 59 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 59 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 59 G C 1.540 176.320 174.900 -0.201 0.000 1.146 59 G CA 0.550 45.596 45.100 -0.090 0.000 0.769 59 G HN 0.393 nan 8.290 nan 0.000 0.547 60 F N 1.167 120.797 119.950 -0.533 0.000 2.084 60 F HA 0.028 4.555 4.527 0.000 0.000 0.296 60 F C 2.484 178.097 175.800 -0.311 0.000 1.111 60 F CA 1.252 58.895 58.000 -0.594 0.000 1.224 60 F CB -0.060 38.310 39.000 -1.049 0.000 0.991 60 F HN 0.079 nan 8.300 nan 0.000 0.471 61 I N 0.094 120.497 120.570 -0.279 0.000 2.286 61 I HA -0.275 3.895 4.170 0.000 0.000 0.248 61 I C 2.282 178.265 176.117 -0.224 0.000 1.115 61 I CA 0.844 61.985 61.300 -0.266 0.000 1.392 61 I CB -0.568 37.396 38.000 -0.059 0.000 1.065 61 I HN 0.278 nan 8.210 nan 0.000 0.418 62 L N 0.571 121.697 121.223 -0.161 0.000 2.012 62 L HA -0.169 4.171 4.340 0.000 0.000 0.210 62 L C 2.469 179.244 176.870 -0.158 0.000 1.073 62 L CA 1.762 56.524 54.840 -0.130 0.000 0.748 62 L CB -0.505 41.496 42.059 -0.095 0.000 0.891 62 L HN -0.018 nan 8.230 nan 0.000 0.431 63 V N -0.010 119.782 119.914 -0.204 0.000 2.282 63 V HA -0.363 3.757 4.120 0.000 0.000 0.249 63 V C 2.509 178.475 176.094 -0.213 0.000 1.057 63 V CA 2.404 64.585 62.300 -0.198 0.000 1.032 63 V CB -0.556 31.134 31.823 -0.221 0.000 0.645 63 V HN 0.444 nan 8.190 nan 0.000 0.447 64 I N 0.311 120.696 120.570 -0.309 0.000 2.142 64 I HA -0.258 3.913 4.170 0.000 0.000 0.240 64 I C 2.368 178.387 176.117 -0.162 0.000 1.078 64 I CA 2.372 63.510 61.300 -0.271 0.000 1.343 64 I CB -0.437 37.340 38.000 -0.372 0.000 1.046 64 I HN 0.398 nan 8.210 nan 0.000 0.405 65 I N -0.749 119.736 120.570 -0.141 0.000 2.546 65 I HA -0.073 4.097 4.170 0.000 0.000 0.255 65 I C 2.599 178.679 176.117 -0.061 0.000 1.163 65 I CA 1.354 62.604 61.300 -0.084 0.000 1.457 65 I CB -0.532 37.425 38.000 -0.070 0.000 1.092 65 I HN 0.035 nan 8.210 nan 0.000 0.434 66 A N 1.597 124.372 122.820 -0.074 0.000 1.930 66 A HA 0.078 4.398 4.320 0.000 0.000 0.217 66 A C 2.576 180.141 177.584 -0.033 0.000 1.175 66 A CA 1.647 53.653 52.037 -0.052 0.000 0.627 66 A CB -0.872 18.090 19.000 -0.062 0.000 0.815 66 A HN 0.585 nan 8.150 nan 0.000 0.443 67 A N 0.140 122.930 122.820 -0.051 0.000 1.873 67 A HA -0.066 4.254 4.320 0.000 0.000 0.215 67 A C 2.104 179.698 177.584 0.017 0.000 1.186 67 A CA 1.475 53.492 52.037 -0.034 0.000 0.616 67 A CB -0.631 18.318 19.000 -0.084 0.000 0.823 67 A HN 0.474 nan 8.150 nan 0.000 0.442 68 I N -0.285 120.283 120.570 -0.002 0.000 2.163 68 I HA -0.262 3.909 4.170 0.000 0.000 0.243 68 I C 2.613 178.799 176.117 0.115 0.000 1.085 68 I CA 1.869 63.206 61.300 0.062 0.000 1.347 68 I CB -0.649 37.361 38.000 0.017 0.000 1.044 68 I HN 0.273 nan 8.210 nan 0.000 0.408 69 T N 1.194 115.778 114.554 0.050 0.000 2.708 69 T HA -0.092 4.258 4.350 0.000 0.000 0.266 69 T C 1.974 176.704 174.700 0.049 0.000 1.037 69 T CA 1.117 63.239 62.100 0.036 0.000 1.146 69 T CB -0.111 68.759 68.868 0.003 0.000 0.865 69 T HN 0.114 nan 8.240 nan 0.000 0.435 70 I N 0.805 121.409 120.570 0.057 0.000 2.163 70 I HA -0.112 4.058 4.170 0.000 0.000 0.243 70 I C 2.098 178.277 176.117 0.104 0.000 1.085 70 I CA 1.293 62.628 61.300 0.059 0.000 1.347 70 I CB -1.353 36.676 38.000 0.049 0.000 1.044 70 I HN 0.222 nan 8.210 nan 0.000 0.408 71 F N 1.657 121.598 119.950 -0.015 0.000 2.025 71 F HA -0.285 4.242 4.527 0.000 0.000 0.297 71 F C 2.630 178.435 175.800 0.008 0.000 1.132 71 F CA 2.022 60.019 58.000 -0.004 0.000 1.191 71 F CB -0.219 38.778 39.000 -0.006 0.000 0.963 71 F HN -0.201 nan 8.300 nan 0.000 0.481 72 V N 0.100 120.003 119.914 -0.018 0.000 2.324 72 V HA -0.377 3.743 4.120 0.000 0.000 0.250 72 V C 2.270 178.303 176.094 -0.102 0.000 1.060 72 V CA 2.490 64.719 62.300 -0.119 0.000 1.042 72 V CB -1.109 30.704 31.823 -0.017 0.000 0.650 72 V HN 0.511 nan 8.190 nan 0.000 0.450 73 T N 0.236 114.765 114.554 -0.042 0.000 2.708 73 T HA -0.126 4.224 4.350 0.000 0.000 0.266 73 T C 1.861 176.546 174.700 -0.026 0.000 1.037 73 T CA 1.562 63.648 62.100 -0.025 0.000 1.146 73 T CB -0.293 68.570 68.868 -0.007 0.000 0.865 73 T HN 0.314 nan 8.240 nan 0.000 0.435 74 L N 0.369 121.569 121.223 -0.038 0.000 2.141 74 L HA -0.009 4.331 4.340 0.000 0.000 0.209 74 L C 2.468 179.327 176.870 -0.017 0.000 1.094 74 L CA 0.898 55.724 54.840 -0.023 0.000 0.763 74 L CB -0.588 41.459 42.059 -0.020 0.000 0.908 74 L HN 0.257 nan 8.230 nan 0.000 0.437 75 L N -0.396 120.750 121.223 -0.130 0.000 2.046 75 L HA -0.239 4.101 4.340 0.000 0.000 0.208 75 L C 2.489 179.396 176.870 0.061 0.000 1.077 75 L CA 1.421 56.213 54.840 -0.080 0.000 0.747 75 L CB -0.362 41.528 42.059 -0.282 0.000 0.896 75 L HN 0.214 nan 8.230 nan 0.000 0.432 76 I N -0.360 120.219 120.570 0.016 0.000 2.179 76 I HA -0.318 3.852 4.170 0.000 0.000 0.242 76 I C 2.402 178.574 176.117 0.090 0.000 1.088 76 I CA 1.361 62.690 61.300 0.048 0.000 1.357 76 I CB -0.220 37.788 38.000 0.014 0.000 1.051 76 I HN 0.192 nan 8.210 nan 0.000 0.409 77 L N -0.777 120.497 121.223 0.085 0.000 2.056 77 L HA -0.240 4.100 4.340 0.000 0.000 0.207 77 L C 2.661 179.631 176.870 0.167 0.000 1.078 77 L CA 1.477 56.378 54.840 0.100 0.000 0.749 77 L CB -0.781 41.315 42.059 0.062 0.000 0.901 77 L HN 0.261 nan 8.230 nan 0.000 0.433 78 Y N 0.867 121.213 120.300 0.076 0.000 2.114 78 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 78 Y C 2.582 178.612 175.900 0.215 0.000 1.143 78 Y CA 1.586 59.767 58.100 0.135 0.000 1.135 78 Y CB -0.191 38.317 38.460 0.079 0.000 0.980 78 Y HN 0.093 nan 8.280 nan 0.000 0.499 79 A N -0.536 122.398 122.820 0.190 0.000 1.940 79 A HA -0.199 4.121 4.320 0.000 0.000 0.219 79 A C 2.284 179.975 177.584 0.179 0.000 1.176 79 A CA 2.109 54.303 52.037 0.263 0.000 0.631 79 A CB -1.348 17.846 19.000 0.324 0.000 0.814 79 A HN 0.390 nan 8.150 nan 0.000 0.446 80 V N -2.296 117.698 119.914 0.133 0.000 2.453 80 V HA -0.219 3.901 4.120 0.000 0.000 0.247 80 V C 2.118 178.278 176.094 0.110 0.000 1.048 80 V CA 1.789 64.166 62.300 0.129 0.000 1.049 80 V CB -0.778 31.119 31.823 0.123 0.000 0.672 80 V HN 0.884 nan 8.190 nan 0.000 0.457 81 W N 1.379 122.606 121.300 -0.121 0.000 2.378 81 W HA -0.179 4.481 4.660 0.000 0.000 0.313 81 W C 2.677 179.022 176.519 -0.289 0.000 1.197 81 W CA 1.916 59.152 57.345 -0.181 0.000 1.304 81 W CB -0.222 29.128 29.460 -0.183 0.000 1.148 81 W HN 0.049 nan 8.180 nan 0.000 0.494 82 R N -0.145 120.003 120.500 -0.586 0.000 2.092 82 R HA -0.097 4.243 4.340 0.000 0.000 0.231 82 R C 1.331 177.044 176.300 -0.977 0.000 1.119 82 R CA 1.776 57.195 56.100 -1.134 0.000 0.970 82 R CB -1.117 28.278 30.300 -1.509 0.000 0.864 82 R HN 0.241 nan 8.270 nan 0.000 0.440 83 F N -0.055 119.754 119.950 -0.234 0.000 2.668 83 F HA 0.272 4.799 4.527 0.000 0.000 0.301 83 F C 0.548 176.283 175.800 -0.107 0.000 1.106 83 F CA -0.720 57.196 58.000 -0.141 0.000 1.289 83 F CB -0.531 38.419 39.000 -0.083 0.000 1.006 83 F HN 0.045 nan 8.300 nan 0.000 0.535 84 H N 2.594 121.601 119.070 -0.105 0.000 3.016 84 H HA -0.066 4.490 4.556 0.000 0.000 0.345 84 H C 1.423 176.706 175.328 -0.076 0.000 1.066 84 H CA 1.166 57.160 56.048 -0.091 0.000 1.390 84 H CB 0.940 30.613 29.762 -0.149 0.000 1.344 84 H HN 0.552 nan 8.280 nan 0.000 0.605 85 E N 3.410 123.295 120.200 -0.525 0.000 2.209 85 E HA -0.179 4.171 4.350 0.000 0.000 0.196 85 E C 1.194 177.737 176.600 -0.094 0.000 0.993 85 E CA 0.791 57.030 56.400 -0.269 0.000 0.819 85 E CB 0.133 29.653 29.700 -0.301 0.000 0.745 85 E HN 0.387 nan 8.360 nan 0.000 0.477 86 K N 0.646 121.093 120.400 0.080 0.000 2.288 86 K HA -0.024 4.296 4.320 0.000 0.000 0.201 86 K C 2.028 178.633 176.600 0.009 0.000 1.048 86 K CA 0.834 57.183 56.287 0.104 0.000 0.956 86 K CB 0.004 32.614 32.500 0.183 0.000 0.746 86 K HN 0.216 nan 8.250 nan 0.000 0.461 87 R N 0.082 120.565 120.500 -0.029 0.000 2.195 87 R HA 0.057 4.397 4.340 0.000 0.000 0.197 87 R C -0.068 176.169 176.300 -0.104 0.000 0.990 87 R CA 0.320 56.336 56.100 -0.139 0.000 1.048 87 R CB 0.339 30.445 30.300 -0.323 0.000 0.997 87 R HN -0.078 nan 8.270 nan 0.000 0.502 88 N N 0.905 119.574 118.700 -0.052 0.000 2.696 88 N HA 0.146 4.886 4.740 0.000 0.000 0.246 88 N C -0.475 175.034 175.510 -0.001 0.000 1.057 88 N CA -0.261 52.794 53.050 0.010 0.000 0.867 88 N CB 1.301 39.865 38.487 0.129 0.000 1.141 88 N HN 0.005 nan 8.380 nan 0.000 0.517 89 K N 0.558 120.951 120.400 -0.011 0.000 2.296 89 K HA 0.132 4.452 4.320 0.000 0.000 0.200 89 K C -0.181 176.408 176.600 -0.019 0.000 1.048 89 K CA 0.660 56.934 56.287 -0.021 0.000 0.966 89 K CB 0.530 33.018 32.500 -0.019 0.000 0.754 89 K HN 0.204 nan 8.250 nan 0.000 0.466 90 V N 4.172 124.083 119.914 -0.005 0.000 2.378 90 V HA 0.203 4.323 4.120 0.000 0.000 0.288 90 V C -2.256 173.833 176.094 -0.007 0.000 1.016 90 V CA -1.962 60.333 62.300 -0.008 0.000 0.840 90 V CB 1.163 32.986 31.823 0.000 0.000 0.994 90 V HN 0.115 nan 8.190 nan 0.000 0.431 91 P HA 0.411 nan 4.420 nan 0.000 0.275 91 P C -0.120 177.144 177.300 -0.060 0.000 1.227 91 P CA -0.093 62.971 63.100 -0.061 0.000 0.781 91 P CB 1.266 32.911 31.700 -0.092 0.000 0.906 92 A N 3.307 126.081 122.820 -0.077 0.000 2.346 92 A HA 0.187 4.507 4.320 0.000 0.000 0.255 92 A C 1.014 178.502 177.584 -0.159 0.000 1.113 92 A CA -0.003 52.004 52.037 -0.051 0.000 0.798 92 A CB 0.009 19.042 19.000 0.056 0.000 1.073 92 A HN 0.622 nan 8.150 nan 0.000 0.502 93 R N -1.060 119.378 120.500 -0.103 0.000 2.541 93 R HA 0.167 4.507 4.340 0.000 0.000 0.332 93 R C -0.578 175.660 176.300 -0.104 0.000 0.951 93 R CA -0.142 55.884 56.100 -0.123 0.000 1.136 93 R CB 0.173 30.452 30.300 -0.035 0.000 1.449 93 R HN 0.727 nan 8.270 nan 0.000 0.531 94 F N 0.349 120.282 119.950 -0.029 0.000 2.553 94 F HA 0.157 4.684 4.527 0.000 0.000 0.356 94 F C 1.044 176.817 175.800 -0.045 0.000 1.142 94 F CA 0.235 58.225 58.000 -0.016 0.000 1.322 94 F CB 0.589 39.585 39.000 -0.007 0.000 1.126 94 F HN -0.139 nan 8.300 nan 0.000 0.599 95 T N -2.009 112.626 114.554 0.134 0.000 3.192 95 T HA 0.309 4.659 4.350 0.000 0.000 0.295 95 T C -0.299 174.244 174.700 -0.262 0.000 0.947 95 T CA -0.233 61.805 62.100 -0.104 0.000 0.916 95 T CB -0.730 67.995 68.868 -0.239 0.000 1.169 95 T HN 0.810 nan 8.240 nan 0.000 0.540 96 H N 1.097 120.293 119.070 0.210 0.000 2.961 96 H HA 0.629 5.185 4.556 0.000 0.000 0.371 96 H C -1.215 174.128 175.328 0.025 0.000 1.190 96 H CA -0.736 55.367 56.048 0.093 0.000 1.138 96 H CB 2.054 31.842 29.762 0.044 0.000 1.816 96 H HN 0.105 nan 8.280 nan 0.000 0.551 97 N N 0.875 119.610 118.700 0.058 0.000 3.153 97 N HA 0.002 4.742 4.740 0.000 0.000 0.208 97 N C -0.016 175.394 175.510 -0.167 0.000 1.462 97 N CA 0.006 53.000 53.050 -0.093 0.000 0.754 97 N CB 0.843 39.227 38.487 -0.172 0.000 1.558 97 N HN 0.434 nan 8.380 nan 0.000 0.605 98 S N 1.579 117.213 115.700 -0.110 0.000 2.359 98 S HA -0.085 4.385 4.470 0.000 0.000 0.223 98 S C -0.908 173.593 174.600 -0.164 0.000 1.039 98 S CA 1.600 59.724 58.200 -0.126 0.000 1.042 98 S CB -0.492 62.657 63.200 -0.086 0.000 0.915 98 S HN 0.581 nan 8.310 nan 0.000 0.439 99 P HA -0.094 nan 4.420 nan 0.000 0.216 99 P C 1.613 178.806 177.300 -0.177 0.000 1.153 99 P CA 0.901 63.926 63.100 -0.125 0.000 0.858 99 P CB -0.110 31.536 31.700 -0.090 0.000 0.789 100 L N 0.480 121.554 121.223 -0.248 0.000 2.056 100 L HA -0.094 4.247 4.340 0.000 0.000 0.207 100 L C 2.276 178.706 176.870 -0.734 0.000 1.078 100 L CA 1.853 56.485 54.840 -0.346 0.000 0.749 100 L CB -1.319 40.544 42.059 -0.327 0.000 0.901 100 L HN -0.116 nan 8.230 nan 0.000 0.433 101 E N -0.652 119.014 120.200 -0.891 0.000 2.150 101 E HA -0.193 4.157 4.350 0.000 0.000 0.193 101 E C 2.098 178.387 176.600 -0.518 0.000 0.985 101 E CA 0.989 56.708 56.400 -1.136 0.000 0.814 101 E CB -0.019 29.344 29.700 -0.562 0.000 0.752 101 E HN 0.407 nan 8.360 nan 0.000 0.466 102 I N 1.034 121.440 120.570 -0.274 0.000 2.233 102 I HA -0.158 4.012 4.170 0.000 0.000 0.243 102 I C 2.488 178.578 176.117 -0.044 0.000 1.093 102 I CA 0.957 62.196 61.300 -0.103 0.000 1.380 102 I CB -1.468 36.489 38.000 -0.072 0.000 1.067 102 I HN -0.002 nan 8.210 nan 0.000 0.413 103 A N 1.091 123.872 122.820 -0.065 0.000 1.883 103 A HA -0.227 4.093 4.320 0.000 0.000 0.217 103 A C 1.979 179.647 177.584 0.140 0.000 1.186 103 A CA 1.997 54.047 52.037 0.022 0.000 0.624 103 A CB -1.384 17.625 19.000 0.015 0.000 0.822 103 A HN 0.657 nan 8.150 nan 0.000 0.444 104 W N 0.533 121.863 121.300 0.049 0.000 3.077 104 W HA 0.183 4.843 4.660 0.000 0.000 0.245 104 W C 0.892 177.440 176.519 0.049 0.000 1.316 104 W CA 1.043 58.423 57.345 0.059 0.000 1.537 104 W CB -1.494 28.016 29.460 0.083 0.000 1.131 104 W HN 0.139 nan 8.180 nan 0.000 0.695 105 T N 1.148 115.942 114.554 0.400 0.000 3.004 105 T HA 0.023 4.373 4.350 0.000 0.000 0.243 105 T C 1.846 176.639 174.700 0.154 0.000 1.020 105 T CA 1.018 63.284 62.100 0.275 0.000 1.145 105 T CB 0.044 69.042 68.868 0.216 0.000 0.876 105 T HN -0.058 nan 8.240 nan 0.000 0.449 106 I N 1.614 122.253 120.570 0.116 0.000 2.286 106 I HA -0.030 4.140 4.170 0.000 0.000 0.245 106 I C 2.520 178.681 176.117 0.074 0.000 1.104 106 I CA 0.761 62.107 61.300 0.078 0.000 1.397 106 I CB -1.551 36.481 38.000 0.052 0.000 1.072 106 I HN 0.075 nan 8.210 nan 0.000 0.417 107 V N 2.236 122.200 119.914 0.084 0.000 2.255 107 V HA -0.182 3.938 4.120 0.000 0.000 0.247 107 V C 0.018 176.145 176.094 0.054 0.000 1.051 107 V CA 2.280 64.616 62.300 0.061 0.000 1.018 107 V CB -1.917 29.940 31.823 0.055 0.000 0.641 107 V HN 0.250 nan 8.190 nan 0.000 0.445 108 P HA -0.178 nan 4.420 nan 0.000 0.215 108 P C 1.814 179.146 177.300 0.054 0.000 1.157 108 P CA 1.700 64.832 63.100 0.053 0.000 0.874 108 P CB -0.075 31.662 31.700 0.061 0.000 0.790 109 I N -1.312 119.296 120.570 0.062 0.000 2.208 109 I HA -0.226 3.944 4.170 0.000 0.000 0.245 109 I C 2.200 178.352 176.117 0.058 0.000 1.097 109 I CA 1.389 62.724 61.300 0.058 0.000 1.363 109 I CB -0.753 37.282 38.000 0.058 0.000 1.051 109 I HN -0.165 nan 8.210 nan 0.000 0.413 110 V N 1.091 121.038 119.914 0.056 0.000 2.295 110 V HA -0.285 3.835 4.120 0.000 0.000 0.246 110 V C 2.317 178.455 176.094 0.072 0.000 1.049 110 V CA 1.888 64.224 62.300 0.059 0.000 1.024 110 V CB -0.427 31.427 31.823 0.052 0.000 0.648 110 V HN 0.328 nan 8.190 nan 0.000 0.447 111 I N -0.425 120.180 120.570 0.058 0.000 2.163 111 I HA -0.294 3.876 4.170 0.000 0.000 0.243 111 I C 2.315 178.482 176.117 0.082 0.000 1.085 111 I CA 1.748 63.080 61.300 0.054 0.000 1.347 111 I CB -0.319 37.688 38.000 0.012 0.000 1.044 111 I HN 0.263 nan 8.210 nan 0.000 0.408 112 L N -0.431 120.836 121.223 0.073 0.000 2.056 112 L HA -0.161 4.179 4.340 0.000 0.000 0.207 112 L C 2.552 179.487 176.870 0.108 0.000 1.078 112 L CA 0.792 55.683 54.840 0.085 0.000 0.749 112 L CB -0.575 41.524 42.059 0.066 0.000 0.901 112 L HN 0.059 nan 8.230 nan 0.000 0.433 113 V N 0.230 120.201 119.914 0.094 0.000 2.332 113 V HA -0.316 3.804 4.120 0.000 0.000 0.248 113 V C 2.775 178.942 176.094 0.122 0.000 1.055 113 V CA 1.848 64.201 62.300 0.089 0.000 1.038 113 V CB -0.875 30.986 31.823 0.063 0.000 0.651 113 V HN 0.486 nan 8.190 nan 0.000 0.450 114 A N -0.040 122.882 122.820 0.170 0.000 1.877 114 A HA -0.199 4.121 4.320 0.000 0.000 0.216 114 A C 2.179 180.029 177.584 0.444 0.000 1.186 114 A CA 2.077 54.284 52.037 0.284 0.000 0.620 114 A CB -0.559 18.644 19.000 0.339 0.000 0.822 114 A HN 0.490 nan 8.150 nan 0.000 0.443 115 I N -0.271 120.540 120.570 0.402 0.000 2.127 115 I HA -0.245 3.925 4.170 0.000 0.000 0.241 115 I C 2.748 179.071 176.117 0.343 0.000 1.075 115 I CA 1.337 62.903 61.300 0.442 0.000 1.334 115 I CB -0.730 37.425 38.000 0.258 0.000 1.040 115 I HN 0.403 nan 8.210 nan 0.000 0.405 116 G N 0.286 109.216 108.800 0.218 0.000 2.475 116 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 116 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 116 G C 1.807 176.779 174.900 0.121 0.000 1.125 116 G CA 0.915 46.109 45.100 0.157 0.000 0.755 116 G HN 0.525 nan 8.290 nan 0.000 0.565 117 A N 0.129 122.997 122.820 0.081 0.000 1.930 117 A HA 0.207 4.527 4.320 0.000 0.000 0.217 117 A C 2.122 179.611 177.584 -0.158 0.000 1.175 117 A CA 1.173 53.160 52.037 -0.083 0.000 0.627 117 A CB -0.398 18.487 19.000 -0.192 0.000 0.815 117 A HN 0.336 nan 8.150 nan 0.000 0.443 118 F N -0.858 119.142 119.950 0.083 0.000 2.416 118 F HA 0.006 4.533 4.527 0.000 0.000 0.296 118 F C 2.830 178.706 175.800 0.127 0.000 1.099 118 F CA 1.125 59.176 58.000 0.086 0.000 1.427 118 F CB -0.038 39.029 39.000 0.110 0.000 1.079 118 F HN 0.257 nan 8.300 nan 0.000 0.536 119 S N 0.207 116.097 115.700 0.316 0.000 2.377 119 S HA -0.056 4.414 4.470 0.000 0.000 0.223 119 S C 2.082 176.806 174.600 0.206 0.000 1.030 119 S CA 0.750 59.105 58.200 0.258 0.000 0.970 119 S CB -0.330 63.012 63.200 0.236 0.000 0.830 119 S HN 0.295 nan 8.310 nan 0.000 0.473 120 L N 1.512 122.839 121.223 0.173 0.000 2.046 120 L HA -0.014 4.326 4.340 0.000 0.000 0.208 120 L C -0.874 176.134 176.870 0.230 0.000 1.077 120 L CA 1.234 56.196 54.840 0.204 0.000 0.747 120 L CB -1.301 40.839 42.059 0.135 0.000 0.896 120 L HN 0.294 nan 8.230 nan 0.000 0.432 121 P HA -0.139 nan 4.420 nan 0.000 0.215 121 P C 1.913 179.319 177.300 0.177 0.000 1.153 121 P CA 1.159 64.308 63.100 0.081 0.000 0.853 121 P CB 0.039 31.740 31.700 0.003 0.000 0.788 122 V N -0.375 119.643 119.914 0.173 0.000 2.332 122 V HA -0.229 3.891 4.120 0.000 0.000 0.248 122 V C 2.413 178.621 176.094 0.191 0.000 1.055 122 V CA 1.658 64.062 62.300 0.172 0.000 1.038 122 V CB -1.297 30.631 31.823 0.176 0.000 0.651 122 V HN 0.058 nan 8.190 nan 0.000 0.450 123 L N -0.684 120.668 121.223 0.215 0.000 2.046 123 L HA -0.116 4.225 4.340 0.000 0.000 0.208 123 L C 2.158 179.137 176.870 0.183 0.000 1.077 123 L CA 1.991 56.942 54.840 0.185 0.000 0.747 123 L CB -0.733 41.435 42.059 0.182 0.000 0.896 123 L HN 0.222 nan 8.230 nan 0.000 0.432 124 F N 0.045 120.042 119.950 0.078 0.000 2.134 124 F HA -0.211 4.316 4.527 0.000 0.000 0.299 124 F C 2.508 178.366 175.800 0.097 0.000 1.097 124 F CA 1.828 59.870 58.000 0.069 0.000 1.264 124 F CB -0.832 38.193 39.000 0.041 0.000 1.001 124 F HN 0.295 nan 8.300 nan 0.000 0.479 125 N N 0.106 118.982 118.700 0.294 0.000 2.104 125 N HA -0.200 4.540 4.740 0.000 0.000 0.190 125 N C 1.785 177.539 175.510 0.407 0.000 1.024 125 N CA 1.503 54.723 53.050 0.283 0.000 0.853 125 N CB -0.228 38.408 38.487 0.248 0.000 1.008 125 N HN 0.348 nan 8.380 nan 0.000 0.424 126 Q N -0.968 119.006 119.800 0.291 0.000 2.084 126 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 126 Q C 1.343 177.534 176.000 0.318 0.000 0.978 126 Q CA 1.175 57.127 55.803 0.248 0.000 0.844 126 Q CB 0.066 28.865 28.738 0.102 0.000 0.898 126 Q HN 0.474 nan 8.270 nan 0.000 0.426 127 Q N -0.077 119.831 119.800 0.181 0.000 2.384 127 Q HA 0.090 4.431 4.340 0.000 0.000 0.207 127 Q C -0.236 175.799 176.000 0.058 0.000 0.904 127 Q CA 0.319 56.176 55.803 0.091 0.000 0.933 127 Q CB 0.705 29.421 28.738 -0.037 0.000 1.077 127 Q HN 0.362 nan 8.270 nan 0.000 0.522 128 E N 1.566 121.799 120.200 0.055 0.000 2.129 128 E HA 0.129 4.479 4.350 0.000 0.000 0.283 128 E C -0.428 176.106 176.600 -0.110 0.000 1.080 128 E CA -0.237 56.148 56.400 -0.025 0.000 0.867 128 E CB 0.782 30.472 29.700 -0.018 0.000 1.056 128 E HN 0.027 nan 8.360 nan 0.000 0.404 129 I N 6.174 126.682 120.570 -0.103 0.000 2.436 129 I HA 0.135 4.305 4.170 0.000 0.000 0.289 129 I C -1.616 174.324 176.117 -0.295 0.000 1.083 129 I CA -2.228 58.966 61.300 -0.176 0.000 1.372 129 I CB -0.538 37.435 38.000 -0.045 0.000 1.408 129 I HN 0.330 nan 8.210 nan 0.000 0.516 130 P HA 0.334 nan 4.420 nan 0.000 0.279 130 P C -0.138 177.003 177.300 -0.265 0.000 1.282 130 P CA -0.415 62.434 63.100 -0.418 0.000 0.788 130 P CB 0.318 31.642 31.700 -0.627 0.000 1.139 131 E N -0.583 119.491 120.200 -0.208 0.000 2.376 131 E HA 0.438 4.789 4.350 0.000 0.000 0.266 131 E C 0.180 176.694 176.600 -0.143 0.000 1.009 131 E CA -0.266 56.047 56.400 -0.145 0.000 0.902 131 E CB -0.427 29.203 29.700 -0.115 0.000 0.972 131 E HN 0.682 nan 8.360 nan 0.000 0.439 132 A N 2.659 125.412 122.820 -0.111 0.000 2.366 132 A HA 0.434 4.754 4.320 0.000 0.000 0.272 132 A C 0.387 177.921 177.584 -0.083 0.000 1.135 132 A CA -0.242 51.732 52.037 -0.105 0.000 0.804 132 A CB 0.460 19.406 19.000 -0.089 0.000 1.064 132 A HN 0.729 nan 8.150 nan 0.000 0.499 133 D N 0.919 121.263 120.400 -0.093 0.000 2.162 133 D HA 0.064 4.704 4.640 0.000 0.000 0.205 133 D C 0.177 176.456 176.300 -0.036 0.000 0.964 133 D CA 1.416 55.379 54.000 -0.063 0.000 0.847 133 D CB 0.168 40.920 40.800 -0.080 0.000 0.988 133 D HN 0.256 nan 8.370 nan 0.000 0.480 134 V N 0.670 120.536 119.914 -0.080 0.000 2.588 134 V HA 0.339 4.459 4.120 0.000 0.000 0.304 134 V C -0.299 175.743 176.094 -0.087 0.000 1.042 134 V CA -0.572 61.705 62.300 -0.039 0.000 0.877 134 V CB 2.287 34.058 31.823 -0.088 0.000 0.996 134 V HN -0.123 nan 8.190 nan 0.000 0.425 135 T N 4.099 118.626 114.554 -0.045 0.000 2.786 135 T HA 0.642 4.992 4.350 0.000 0.000 0.283 135 T C -0.559 174.035 174.700 -0.177 0.000 0.992 135 T CA -0.384 61.659 62.100 -0.097 0.000 0.954 135 T CB 1.494 70.332 68.868 -0.050 0.000 0.934 135 T HN 0.365 nan 8.240 nan 0.000 0.440 136 V N 3.678 123.434 119.914 -0.264 0.000 2.540 136 V HA 0.515 4.635 4.120 0.000 0.000 0.302 136 V C -0.017 175.926 176.094 -0.252 0.000 1.035 136 V CA -1.039 61.033 62.300 -0.379 0.000 0.873 136 V CB 1.974 33.506 31.823 -0.484 0.000 0.992 136 V HN 0.725 nan 8.190 nan 0.000 0.428 137 K N 3.561 123.845 120.400 -0.194 0.000 2.240 137 K HA 0.695 5.015 4.320 0.000 0.000 0.271 137 K C -1.316 175.155 176.600 -0.215 0.000 1.018 137 K CA -0.384 55.801 56.287 -0.170 0.000 0.874 137 K CB 1.556 33.999 32.500 -0.095 0.000 1.098 137 K HN 0.524 nan 8.250 nan 0.000 0.458 138 V N 3.480 123.206 119.914 -0.312 0.000 2.459 138 V HA 0.358 4.478 4.120 0.000 0.000 0.295 138 V C -0.452 175.509 176.094 -0.221 0.000 1.029 138 V CA -0.707 61.339 62.300 -0.424 0.000 0.874 138 V CB 1.836 33.184 31.823 -0.791 0.000 0.985 138 V HN 0.833 nan 8.190 nan 0.000 0.438 139 T N 3.292 117.759 114.554 -0.144 0.000 2.809 139 T HA 0.545 4.895 4.350 0.000 0.000 0.284 139 T C 0.342 174.904 174.700 -0.230 0.000 0.992 139 T CA -0.402 61.585 62.100 -0.188 0.000 0.957 139 T CB 1.526 70.230 68.868 -0.274 0.000 0.942 139 T HN 0.947 nan 8.240 nan 0.000 0.439 140 G N 2.203 110.777 108.800 -0.377 0.000 2.370 140 G HA2 0.545 4.505 3.960 0.000 0.000 0.272 140 G HA3 0.545 4.505 3.960 0.000 0.000 0.272 140 G C -1.330 172.819 174.900 -1.250 0.000 1.208 140 G CA -0.121 44.331 45.100 -1.081 0.000 0.856 140 G HN 0.583 nan 8.290 nan 0.000 0.500 141 Y N -0.437 119.014 120.300 -1.415 0.000 2.602 141 Y HA 0.361 4.911 4.550 0.000 0.000 0.342 141 Y C 0.515 175.736 175.900 -1.132 0.000 1.029 141 Y CA -0.888 56.534 58.100 -1.129 0.000 1.080 141 Y CB 1.890 39.436 38.460 -1.523 0.000 1.284 141 Y HN 0.419 nan 8.280 nan 0.000 0.485 142 Q N 2.070 121.457 119.800 -0.689 0.000 2.344 142 Q HA 0.122 4.462 4.340 0.000 0.000 0.253 142 Q C -1.395 174.178 176.000 -0.711 0.000 1.050 142 Q CA 0.108 55.099 55.803 -1.354 0.000 0.912 142 Q CB 0.578 28.198 28.738 -1.864 0.000 1.258 142 Q HN 0.497 nan 8.270 nan 0.000 0.443 143 W N 5.569 126.995 121.300 0.209 0.000 2.492 143 W HA 0.269 4.928 4.660 -0.000 0.000 0.287 143 W C -0.903 175.688 176.519 0.120 0.000 1.008 143 W CA -0.658 56.735 57.345 0.079 0.000 1.557 143 W CB 0.434 30.000 29.460 0.177 0.000 1.419 143 W HN 0.601 nan 8.180 nan 0.000 0.408 144 Y N -0.692 119.470 120.300 -0.229 0.000 2.774 144 Y HA 0.582 5.132 4.550 0.000 0.000 0.346 144 Y C -1.873 173.737 175.900 -0.483 0.000 1.222 144 Y CA -2.479 55.409 58.100 -0.354 0.000 1.088 144 Y CB 0.472 38.474 38.460 -0.764 0.000 1.354 144 Y HN 0.055 nan 8.280 nan 0.000 0.455 145 W N 0.834 122.176 121.300 0.071 0.000 2.606 145 W HA 0.749 5.409 4.660 0.000 0.000 0.332 145 W C 0.059 176.605 176.519 0.046 0.000 1.052 145 W CA -0.978 56.355 57.345 -0.020 0.000 1.223 145 W CB 2.439 31.902 29.460 0.004 0.000 1.383 145 W HN 0.904 nan 8.180 nan 0.000 0.524 146 G N 1.676 110.593 108.800 0.194 0.000 2.416 146 G HA2 0.625 4.585 3.960 0.000 0.000 0.324 146 G HA3 0.625 4.585 3.960 0.000 0.000 0.324 146 G C -2.126 172.641 174.900 -0.222 0.000 1.194 146 G CA -0.497 44.690 45.100 0.145 0.000 0.922 146 G HN 0.395 nan 8.290 nan 0.000 0.467 147 Y N 0.487 120.714 120.300 -0.121 0.000 2.393 147 Y HA 0.490 5.041 4.550 0.000 0.000 0.341 147 Y C 0.377 176.158 175.900 -0.200 0.000 0.988 147 Y CA -0.701 57.242 58.100 -0.263 0.000 1.078 147 Y CB 2.432 40.578 38.460 -0.524 0.000 1.203 147 Y HN 0.498 nan 8.280 nan 0.000 0.453 148 E N 2.175 122.412 120.200 0.061 0.000 2.248 148 E HA 0.350 4.700 4.350 0.000 0.000 0.267 148 E C -1.830 174.875 176.600 0.176 0.000 0.877 148 E CA -1.002 55.488 56.400 0.151 0.000 0.759 148 E CB 1.893 31.645 29.700 0.088 0.000 1.182 148 E HN 0.454 nan 8.360 nan 0.000 0.418 149 Y N 2.801 123.169 120.300 0.114 0.000 2.717 149 Y HA 0.197 4.747 4.550 0.000 0.000 0.329 149 Y C -1.592 174.361 175.900 0.089 0.000 1.017 149 Y CA -2.519 55.659 58.100 0.131 0.000 1.275 149 Y CB 0.661 39.242 38.460 0.201 0.000 1.109 149 Y HN 0.487 nan 8.280 nan 0.000 0.511 150 P HA -0.164 nan 4.420 nan 0.000 0.218 150 P C 0.603 177.968 177.300 0.107 0.000 1.148 150 P CA 1.506 64.670 63.100 0.106 0.000 0.822 150 P CB 0.593 32.325 31.700 0.054 0.000 0.784 151 D N -0.348 120.125 120.400 0.122 0.000 2.264 151 D HA -0.094 4.546 4.640 0.000 0.000 0.208 151 D C 1.535 177.892 176.300 0.095 0.000 0.966 151 D CA 0.952 55.012 54.000 0.101 0.000 0.864 151 D CB -0.109 40.757 40.800 0.110 0.000 0.933 151 D HN 0.300 nan 8.370 nan 0.000 0.499 152 E N 0.070 120.347 120.200 0.129 0.000 2.511 152 E HA 0.036 4.386 4.350 0.000 0.000 0.209 152 E C 0.041 176.675 176.600 0.057 0.000 0.986 152 E CA -0.016 56.421 56.400 0.062 0.000 0.974 152 E CB 0.452 30.178 29.700 0.045 0.000 1.030 152 E HN 0.323 nan 8.360 nan 0.000 0.490 153 E N 0.750 121.016 120.200 0.109 0.000 2.440 153 E HA -0.214 4.136 4.350 0.000 0.000 0.246 153 E C -0.304 176.379 176.600 0.137 0.000 1.165 153 E CA 0.382 56.857 56.400 0.124 0.000 0.726 153 E CB -1.794 27.979 29.700 0.121 0.000 1.271 153 E HN 0.321 nan 8.360 nan 0.000 0.397 154 I N 1.147 121.798 120.570 0.135 0.000 2.377 154 I HA 0.272 4.442 4.170 0.000 0.000 0.293 154 I C 0.502 176.776 176.117 0.261 0.000 0.987 154 I CA -0.385 60.989 61.300 0.124 0.000 1.185 154 I CB 1.606 39.511 38.000 -0.159 0.000 1.341 154 I HN 0.106 nan 8.210 nan 0.000 0.455 155 S N 6.092 121.973 115.700 0.301 0.000 2.564 155 S HA 0.884 5.354 4.470 0.000 0.000 0.274 155 S C -0.849 174.009 174.600 0.429 0.000 1.124 155 S CA -0.675 57.690 58.200 0.276 0.000 0.869 155 S CB 2.191 65.508 63.200 0.195 0.000 1.105 155 S HN 0.594 nan 8.310 nan 0.000 0.472 156 F N -1.452 118.694 119.950 0.327 0.000 2.807 156 F HA 0.869 5.397 4.527 0.000 0.000 0.316 156 F C -1.381 174.645 175.800 0.376 0.000 1.162 156 F CA -1.078 57.116 58.000 0.324 0.000 0.910 156 F CB 0.489 39.695 39.000 0.344 0.000 1.314 156 F HN 0.515 nan 8.300 nan 0.000 0.454 157 E N 0.282 120.810 120.200 0.547 0.000 2.221 157 E HA 0.633 4.983 4.350 0.000 0.000 0.268 157 E C -1.352 175.576 176.600 0.547 0.000 0.933 157 E CA -1.088 55.556 56.400 0.406 0.000 0.809 157 E CB 1.974 31.751 29.700 0.128 0.000 1.190 157 E HN 0.705 nan 8.360 nan 0.000 0.406 158 S N 1.883 117.845 115.700 0.436 0.000 2.756 158 S HA 0.511 4.981 4.470 0.000 0.000 0.303 158 S C -1.728 173.050 174.600 0.297 0.000 1.135 158 S CA -0.547 57.972 58.200 0.532 0.000 1.066 158 S CB -0.010 63.672 63.200 0.804 0.000 1.008 158 S HN 0.408 nan 8.310 nan 0.000 0.482 159 Y N 2.771 123.295 120.300 0.373 0.000 2.446 159 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 159 Y C 0.629 176.689 175.900 0.265 0.000 1.055 159 Y CA -1.016 57.265 58.100 0.303 0.000 1.101 159 Y CB 1.514 40.087 38.460 0.188 0.000 1.221 159 Y HN 0.617 nan 8.280 nan 0.000 0.460 160 M N 3.475 123.312 119.600 0.395 0.000 2.251 160 M HA 0.134 4.614 4.480 0.000 0.000 0.343 160 M C -0.715 175.728 176.300 0.238 0.000 1.245 160 M CA 0.409 55.862 55.300 0.254 0.000 1.061 160 M CB 0.146 32.861 32.600 0.191 0.000 1.723 160 M HN 0.563 nan 8.290 nan 0.000 0.449 161 I N 5.311 125.998 120.570 0.195 0.000 2.581 161 I HA 0.087 4.257 4.170 0.000 0.000 0.285 161 I C 1.199 177.472 176.117 0.260 0.000 1.129 161 I CA 0.944 62.368 61.300 0.207 0.000 1.397 161 I CB 0.104 38.225 38.000 0.202 0.000 1.399 161 I HN 1.084 nan 8.210 nan 0.000 0.537 162 G N 3.775 112.700 108.800 0.208 0.000 2.201 162 G HA2 -0.247 3.713 3.960 0.000 0.000 0.212 162 G HA3 -0.247 3.713 3.960 0.000 0.000 0.212 162 G C 0.309 175.286 174.900 0.128 0.000 0.994 162 G CA 0.050 45.281 45.100 0.219 0.000 0.644 162 G HN 0.709 nan 8.290 nan 0.000 0.508 163 S N 0.633 116.406 115.700 0.122 0.000 2.589 163 S HA 0.522 4.992 4.470 0.000 0.000 0.265 163 S C -0.767 173.855 174.600 0.037 0.000 1.342 163 S CA -0.259 57.994 58.200 0.089 0.000 1.005 163 S CB 1.626 64.953 63.200 0.212 0.000 0.909 163 S HN 0.001 nan 8.310 nan 0.000 0.555 164 P HA -0.132 nan 4.420 nan 0.000 0.217 164 P C 1.513 178.773 177.300 -0.068 0.000 1.148 164 P CA 1.939 65.034 63.100 -0.008 0.000 0.834 164 P CB -0.280 31.434 31.700 0.024 0.000 0.783 165 A N -0.565 122.166 122.820 -0.149 0.000 1.940 165 A HA -0.179 4.141 4.320 0.000 0.000 0.219 165 A C 2.060 179.516 177.584 -0.213 0.000 1.176 165 A CA 2.370 54.185 52.037 -0.370 0.000 0.631 165 A CB -1.787 16.594 19.000 -1.031 0.000 0.814 165 A HN 0.361 nan 8.150 nan 0.000 0.446 166 T N -4.943 109.559 114.554 -0.087 0.000 3.163 166 T HA 0.442 4.792 4.350 0.000 0.000 0.252 166 T C 1.150 175.842 174.700 -0.014 0.000 1.056 166 T CA 0.986 63.073 62.100 -0.021 0.000 0.947 166 T CB 0.146 69.044 68.868 0.051 0.000 1.016 166 T HN 1.703 nan 8.240 nan 0.000 0.554 167 G N -0.317 108.465 108.800 -0.030 0.000 2.159 167 G HA2 0.000 3.960 3.960 0.000 0.000 0.227 167 G HA3 0.000 3.960 3.960 0.000 0.000 0.227 167 G C 0.387 175.276 174.900 -0.018 0.000 0.986 167 G CA -0.281 44.805 45.100 -0.023 0.000 0.651 167 G HN 1.022 nan 8.290 nan 0.000 0.523 168 G N -0.303 108.491 108.800 -0.010 0.000 2.753 168 G HA2 0.626 4.586 3.960 0.000 0.000 0.285 168 G HA3 0.626 4.586 3.960 0.000 0.000 0.285 168 G C -0.118 174.765 174.900 -0.028 0.000 1.344 168 G CA 0.442 45.534 45.100 -0.014 0.000 1.050 168 G HN 0.665 nan 8.290 nan 0.000 0.532 169 D N -1.884 118.488 120.400 -0.047 0.000 2.940 169 D HA 0.130 4.770 4.640 0.000 0.000 0.366 169 D C 0.232 176.438 176.300 -0.157 0.000 1.446 169 D CA -0.830 53.122 54.000 -0.080 0.000 0.780 169 D CB -0.516 40.248 40.800 -0.060 0.000 1.206 169 D HN 0.248 nan 8.370 nan 0.000 0.454 170 N N 0.884 119.476 118.700 -0.179 0.000 2.818 170 N HA -0.182 4.558 4.740 0.000 0.000 0.250 170 N C -0.575 174.863 175.510 -0.121 0.000 1.108 170 N CA 1.019 53.821 53.050 -0.414 0.000 0.745 170 N CB -1.110 36.647 38.487 -1.217 0.000 1.104 170 N HN 0.749 nan 8.380 nan 0.000 0.557 171 R N -1.695 118.853 120.500 0.080 0.000 2.808 171 R HA 0.667 5.008 4.340 0.000 0.000 0.272 171 R C -0.062 176.052 176.300 -0.311 0.000 0.995 171 R CA -1.051 55.093 56.100 0.074 0.000 0.917 171 R CB 0.884 31.172 30.300 -0.018 0.000 1.217 171 R HN -0.058 nan 8.270 nan 0.000 0.471 172 M N 2.108 121.342 119.600 -0.611 0.000 2.248 172 M HA 0.265 4.745 4.480 0.000 0.000 0.337 172 M C -0.800 175.285 176.300 -0.358 0.000 1.121 172 M CA 0.860 55.693 55.300 -0.779 0.000 1.155 172 M CB 0.770 33.012 32.600 -0.596 0.000 1.514 172 M HN 0.893 nan 8.290 nan 0.000 0.452 173 S N 3.341 118.861 115.700 -0.300 0.000 2.587 173 S HA 0.625 5.095 4.470 0.000 0.000 0.269 173 S C -2.669 171.850 174.600 -0.135 0.000 1.154 173 S CA -0.959 57.140 58.200 -0.168 0.000 0.824 173 S CB 0.866 63.989 63.200 -0.128 0.000 1.118 173 S HN 0.514 nan 8.310 nan 0.000 0.462 174 P HA -0.136 nan 4.420 nan 0.000 0.216 174 P C 1.479 178.746 177.300 -0.055 0.000 1.157 174 P CA 1.866 64.928 63.100 -0.064 0.000 0.880 174 P CB 0.040 31.713 31.700 -0.046 0.000 0.791 175 E N -0.223 119.945 120.200 -0.052 0.000 2.058 175 E HA -0.156 4.194 4.350 0.000 0.000 0.194 175 E C 1.829 178.409 176.600 -0.034 0.000 0.997 175 E CA 1.374 57.752 56.400 -0.036 0.000 0.801 175 E CB -1.232 28.449 29.700 -0.032 0.000 0.746 175 E HN -0.063 nan 8.360 nan 0.000 0.450 176 V N 0.897 120.770 119.914 -0.068 0.000 2.343 176 V HA -0.237 3.883 4.120 0.000 0.000 0.247 176 V C 2.481 178.547 176.094 -0.048 0.000 1.051 176 V CA 2.214 64.473 62.300 -0.069 0.000 1.036 176 V CB -0.627 31.081 31.823 -0.191 0.000 0.654 176 V HN 0.415 nan 8.190 nan 0.000 0.451 177 E N -0.149 120.004 120.200 -0.078 0.000 2.051 177 E HA -0.329 4.021 4.350 0.000 0.000 0.192 177 E C 2.251 178.856 176.600 0.009 0.000 0.991 177 E CA 1.646 58.024 56.400 -0.036 0.000 0.799 177 E CB -0.081 29.590 29.700 -0.050 0.000 0.748 177 E HN 0.575 nan 8.360 nan 0.000 0.449 178 Q N 0.722 120.523 119.800 0.001 0.000 2.061 178 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 178 Q C 2.022 178.044 176.000 0.037 0.000 0.984 178 Q CA 2.172 57.983 55.803 0.014 0.000 0.846 178 Q CB -0.094 28.646 28.738 0.004 0.000 0.902 178 Q HN 0.379 nan 8.270 nan 0.000 0.421 179 Q N -0.591 119.237 119.800 0.046 0.000 2.124 179 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 179 Q C 2.197 178.273 176.000 0.127 0.000 0.977 179 Q CA 1.332 57.181 55.803 0.078 0.000 0.850 179 Q CB -0.104 28.683 28.738 0.081 0.000 0.901 179 Q HN 0.395 nan 8.270 nan 0.000 0.429 180 L N 0.268 121.575 121.223 0.140 0.000 1.994 180 L HA -0.229 4.111 4.340 0.000 0.000 0.208 180 L C 2.256 179.243 176.870 0.195 0.000 1.071 180 L CA 0.718 55.691 54.840 0.222 0.000 0.745 180 L CB -0.484 41.688 42.059 0.189 0.000 0.892 180 L HN 0.273 nan 8.230 nan 0.000 0.431 181 I N 0.226 120.862 120.570 0.109 0.000 2.091 181 I HA -0.325 3.846 4.170 0.000 0.000 0.239 181 I C 2.481 178.618 176.117 0.033 0.000 1.061 181 I CA 1.734 63.071 61.300 0.062 0.000 1.317 181 I CB -1.294 36.728 38.000 0.037 0.000 1.031 181 I HN 0.357 nan 8.210 nan 0.000 0.401 182 E N 0.628 120.852 120.200 0.039 0.000 2.171 182 E HA -0.185 4.165 4.350 0.000 0.000 0.197 182 E C 2.003 178.608 176.600 0.008 0.000 0.997 182 E CA 1.415 57.829 56.400 0.023 0.000 0.810 182 E CB -0.182 29.538 29.700 0.033 0.000 0.738 182 E HN 0.542 nan 8.360 nan 0.000 0.467 183 A N -0.137 122.702 122.820 0.032 0.000 2.251 183 A HA 0.311 4.631 4.320 0.000 0.000 0.209 183 A C 1.574 178.973 177.584 -0.308 0.000 1.187 183 A CA 0.697 52.730 52.037 -0.007 0.000 0.823 183 A CB -0.035 19.095 19.000 0.216 0.000 0.846 183 A HN 0.313 nan 8.150 nan 0.000 0.486 184 G N -2.402 106.234 108.800 -0.274 0.000 2.131 184 G HA2 -0.240 3.720 3.960 0.000 0.000 0.223 184 G HA3 -0.240 3.720 3.960 0.000 0.000 0.223 184 G C -0.081 174.536 174.900 -0.472 0.000 0.990 184 G CA 0.397 45.272 45.100 -0.376 0.000 0.671 184 G HN 0.443 nan 8.290 nan 0.000 0.521 185 Y N 0.341 120.685 120.300 0.073 0.000 2.914 185 Y HA 0.835 5.385 4.550 0.000 0.000 0.324 185 Y C 0.914 176.851 175.900 0.061 0.000 1.280 185 Y CA -0.467 57.685 58.100 0.086 0.000 1.133 185 Y CB 0.929 39.462 38.460 0.121 0.000 1.395 185 Y HN 0.621 nan 8.280 nan 0.000 0.645 186 S N -0.909 114.946 115.700 0.259 0.000 2.720 186 S HA 0.389 4.860 4.470 0.000 0.000 0.287 186 S C 0.318 174.990 174.600 0.121 0.000 1.168 186 S CA -0.865 57.420 58.200 0.141 0.000 0.832 186 S CB 1.707 64.968 63.200 0.102 0.000 1.166 186 S HN 0.701 nan 8.310 nan 0.000 0.493 187 R N 0.131 120.676 120.500 0.074 0.000 2.193 187 R HA -0.041 4.299 4.340 0.000 0.000 0.229 187 R C 0.307 176.654 176.300 0.078 0.000 1.110 187 R CA 1.732 57.867 56.100 0.058 0.000 0.988 187 R CB -0.910 29.395 30.300 0.008 0.000 0.871 187 R HN 0.540 nan 8.270 nan 0.000 0.458 188 D N 1.208 121.645 120.400 0.063 0.000 2.263 188 D HA -0.113 4.528 4.640 0.000 0.000 0.208 188 D C 0.846 177.149 176.300 0.004 0.000 0.971 188 D CA 1.091 55.117 54.000 0.044 0.000 0.867 188 D CB 0.011 40.835 40.800 0.040 0.000 0.929 188 D HN 0.412 nan 8.370 nan 0.000 0.492 189 E N -0.564 119.629 120.200 -0.012 0.000 2.479 189 E HA 0.084 4.434 4.350 0.000 0.000 0.193 189 E C 0.061 176.530 176.600 -0.217 0.000 1.049 189 E CA -0.416 55.860 56.400 -0.206 0.000 0.870 189 E CB -0.194 29.369 29.700 -0.229 0.000 0.944 189 E HN 0.149 nan 8.360 nan 0.000 0.492 190 F N 0.947 120.798 119.950 -0.166 0.000 2.607 190 F HA -0.021 4.506 4.527 0.000 0.000 0.374 190 F C 0.952 176.669 175.800 -0.138 0.000 1.104 190 F CA 0.453 58.378 58.000 -0.124 0.000 1.296 190 F CB 0.231 39.197 39.000 -0.057 0.000 1.085 190 F HN 0.068 nan 8.300 nan 0.000 0.584 191 L N 3.123 123.796 121.223 -0.918 0.000 4.110 191 L HA -0.351 3.990 4.340 0.000 0.000 0.404 191 L C 1.003 177.619 176.870 -0.423 0.000 0.763 191 L CA 0.847 55.276 54.840 -0.684 0.000 2.413 191 L CB -1.651 40.080 42.059 -0.548 0.000 1.244 191 L HN 0.692 nan 8.230 nan 0.000 0.614 192 L N -0.820 120.092 121.223 -0.519 0.000 2.433 192 L HA 0.441 4.782 4.340 0.000 0.000 0.200 192 L C 1.449 177.931 176.870 -0.647 0.000 1.059 192 L CA 0.711 55.129 54.840 -0.703 0.000 0.835 192 L CB 0.123 41.427 42.059 -1.258 0.000 1.076 192 L HN 0.255 nan 8.230 nan 0.000 0.481 193 A N 0.847 123.266 122.820 -0.668 0.000 2.440 193 A HA 0.460 4.780 4.320 0.000 0.000 0.251 193 A C 0.223 177.757 177.584 -0.083 0.000 1.089 193 A CA 0.038 51.806 52.037 -0.449 0.000 0.779 193 A CB -0.037 18.472 19.000 -0.818 0.000 1.022 193 A HN 0.338 nan 8.150 nan 0.000 0.492 194 T N -0.775 113.838 114.554 0.098 0.000 2.932 194 T HA 0.477 4.827 4.350 0.000 0.000 0.289 194 T C 0.633 175.511 174.700 0.297 0.000 1.039 194 T CA -0.024 62.219 62.100 0.238 0.000 1.024 194 T CB 1.492 70.552 68.868 0.320 0.000 1.090 194 T HN 0.631 nan 8.240 nan 0.000 0.496 195 D N 0.809 121.401 120.400 0.320 0.000 2.144 195 D HA -0.058 4.582 4.640 0.000 0.000 0.199 195 D C 0.962 177.436 176.300 0.291 0.000 0.984 195 D CA 1.396 55.573 54.000 0.296 0.000 0.834 195 D CB -0.792 40.172 40.800 0.273 0.000 0.955 195 D HN 0.782 nan 8.370 nan 0.000 0.465 196 T N -2.971 111.782 114.554 0.331 0.000 2.908 196 T HA 0.779 5.129 4.350 0.000 0.000 0.290 196 T C -0.585 174.304 174.700 0.315 0.000 1.034 196 T CA -0.714 61.554 62.100 0.280 0.000 1.010 196 T CB 2.308 71.339 68.868 0.271 0.000 1.068 196 T HN 0.300 nan 8.240 nan 0.000 0.481 197 A N 2.578 125.528 122.820 0.218 0.000 2.380 197 A HA 0.756 5.076 4.320 0.000 0.000 0.315 197 A C -0.163 177.504 177.584 0.139 0.000 1.101 197 A CA -1.119 51.021 52.037 0.171 0.000 0.771 197 A CB 1.491 20.561 19.000 0.117 0.000 1.287 197 A HN 1.080 nan 8.150 nan 0.000 0.436 198 M N 3.128 122.743 119.600 0.025 0.000 2.156 198 M HA 0.403 4.883 4.480 0.000 0.000 0.345 198 M C -1.419 174.882 176.300 0.001 0.000 1.398 198 M CA -0.091 55.231 55.300 0.038 0.000 1.148 198 M CB -0.199 32.322 32.600 -0.132 0.000 1.663 198 M HN 0.386 nan 8.290 nan 0.000 0.464 199 V N 6.720 126.469 119.914 -0.275 0.000 2.439 199 V HA 0.616 4.736 4.120 0.000 0.000 0.282 199 V C -0.125 175.881 176.094 -0.147 0.000 1.039 199 V CA -0.575 61.418 62.300 -0.511 0.000 0.913 199 V CB 1.269 32.199 31.823 -1.488 0.000 0.983 199 V HN 0.739 nan 8.190 nan 0.000 0.460 200 V N 3.088 122.943 119.914 -0.098 0.000 3.114 200 V HA 0.796 4.916 4.120 0.000 0.000 0.308 200 V C -2.913 172.975 176.094 -0.344 0.000 1.168 200 V CA -2.529 59.606 62.300 -0.276 0.000 1.015 200 V CB 2.547 34.321 31.823 -0.081 0.000 1.050 200 V HN 0.660 nan 8.190 nan 0.000 0.433 201 P HA 0.291 nan 4.420 nan 0.000 0.284 201 P C -0.060 177.149 177.300 -0.151 0.000 1.253 201 P CA -0.147 62.785 63.100 -0.280 0.000 0.800 201 P CB 1.792 33.311 31.700 -0.301 0.000 0.961 202 V N 4.056 123.938 119.914 -0.053 0.000 2.901 202 V HA -0.054 4.066 4.120 0.000 0.000 0.307 202 V C 1.054 177.119 176.094 -0.048 0.000 1.084 202 V CA 0.668 62.951 62.300 -0.027 0.000 1.184 202 V CB -0.930 30.905 31.823 0.019 0.000 0.941 202 V HN 0.761 nan 8.190 nan 0.000 0.493 203 N N 2.330 121.000 118.700 -0.050 0.000 2.714 203 N HA -0.140 4.600 4.740 0.000 0.000 0.250 203 N C -0.499 174.973 175.510 -0.064 0.000 1.117 203 N CA 1.031 54.054 53.050 -0.045 0.000 0.719 203 N CB -0.580 37.894 38.487 -0.022 0.000 1.081 203 N HN 0.623 nan 8.380 nan 0.000 0.557 204 K N 0.369 120.705 120.400 -0.107 0.000 2.318 204 K HA 0.389 4.709 4.320 0.000 0.000 0.249 204 K C 0.035 176.529 176.600 -0.177 0.000 0.942 204 K CA -0.393 55.817 56.287 -0.129 0.000 0.808 204 K CB 1.294 33.703 32.500 -0.153 0.000 1.189 204 K HN -0.147 nan 8.250 nan 0.000 0.428 205 T N 1.652 116.116 114.554 -0.149 0.000 2.738 205 T HA 0.187 4.537 4.350 0.000 0.000 0.293 205 T C 0.133 174.680 174.700 -0.256 0.000 0.913 205 T CA -0.349 61.661 62.100 -0.150 0.000 1.103 205 T CB 0.074 68.866 68.868 -0.127 0.000 0.880 205 T HN 0.109 nan 8.240 nan 0.000 0.526 206 V N 5.134 124.761 119.914 -0.478 0.000 2.394 206 V HA 0.349 4.469 4.120 0.000 0.000 0.282 206 V C 0.187 176.036 176.094 -0.409 0.000 1.031 206 V CA -0.739 61.198 62.300 -0.605 0.000 0.881 206 V CB 1.553 32.666 31.823 -1.184 0.000 0.982 206 V HN 0.608 nan 8.190 nan 0.000 0.451 207 V N 5.942 125.721 119.914 -0.225 0.000 2.384 207 V HA 0.425 4.545 4.120 0.000 0.000 0.287 207 V C -0.134 175.879 176.094 -0.136 0.000 1.020 207 V CA -0.518 61.718 62.300 -0.105 0.000 0.850 207 V CB 1.884 33.666 31.823 -0.068 0.000 0.987 207 V HN 0.625 nan 8.190 nan 0.000 0.436 208 V N 5.605 125.454 119.914 -0.108 0.000 2.370 208 V HA 0.395 4.515 4.120 0.000 0.000 0.283 208 V C -0.117 175.872 176.094 -0.175 0.000 1.023 208 V CA -0.665 61.514 62.300 -0.202 0.000 0.857 208 V CB 1.502 33.129 31.823 -0.327 0.000 0.985 208 V HN 0.922 nan 8.190 nan 0.000 0.443 209 Q N 3.540 123.229 119.800 -0.186 0.000 2.303 209 Q HA 0.615 4.955 4.340 0.000 0.000 0.257 209 Q C -1.008 174.883 176.000 -0.182 0.000 0.941 209 Q CA -0.472 55.246 55.803 -0.141 0.000 0.931 209 Q CB 2.202 30.877 28.738 -0.105 0.000 1.215 209 Q HN 0.601 nan 8.270 nan 0.000 0.437 210 V N 2.191 122.023 119.914 -0.137 0.000 2.448 210 V HA 0.616 4.737 4.120 0.000 0.000 0.295 210 V C -0.069 175.992 176.094 -0.054 0.000 1.025 210 V CA -0.495 61.730 62.300 -0.124 0.000 0.859 210 V CB 1.747 33.525 31.823 -0.075 0.000 0.988 210 V HN 0.808 nan 8.190 nan 0.000 0.431 211 T N 2.693 117.214 114.554 -0.055 0.000 2.841 211 T HA 0.766 5.117 4.350 0.000 0.000 0.296 211 T C -0.293 174.364 174.700 -0.073 0.000 1.166 211 T CA 0.025 62.093 62.100 -0.054 0.000 1.007 211 T CB 1.995 70.814 68.868 -0.082 0.000 1.253 211 T HN 0.998 nan 8.240 nan 0.000 0.511 212 G N 0.028 108.773 108.800 -0.091 0.000 2.420 212 G HA2 0.616 4.576 3.960 0.000 0.000 0.331 212 G HA3 0.616 4.576 3.960 0.000 0.000 0.331 212 G C 0.604 175.356 174.900 -0.247 0.000 1.168 212 G CA -0.038 44.979 45.100 -0.138 0.000 0.936 212 G HN 0.904 nan 8.290 nan 0.000 0.479 213 A N 0.765 123.332 122.820 -0.422 0.000 2.044 213 A HA 0.268 4.588 4.320 0.000 0.000 0.213 213 A C 1.500 178.940 177.584 -0.239 0.000 1.169 213 A CA 1.858 53.633 52.037 -0.437 0.000 0.724 213 A CB 0.129 18.591 19.000 -0.897 0.000 0.840 213 A HN 0.615 nan 8.150 nan 0.000 0.463 214 D N -1.785 118.495 120.400 -0.201 0.000 2.971 214 D HA 0.229 4.870 4.640 0.000 0.000 0.221 214 D C 0.576 176.789 176.300 -0.145 0.000 1.406 214 D CA 0.907 54.820 54.000 -0.146 0.000 1.328 214 D CB -0.376 40.334 40.800 -0.151 0.000 1.369 214 D HN 0.492 nan 8.370 nan 0.000 0.364 215 V N -1.082 118.714 119.914 -0.196 0.000 3.204 215 V HA 0.587 4.707 4.120 0.000 0.000 0.316 215 V C 0.058 175.968 176.094 -0.306 0.000 1.160 215 V CA -1.422 60.728 62.300 -0.250 0.000 1.044 215 V CB 1.572 33.219 31.823 -0.294 0.000 1.136 215 V HN 0.137 nan 8.190 nan 0.000 0.455 216 I N 2.557 122.964 120.570 -0.272 0.000 2.533 216 I HA 0.319 4.489 4.170 0.000 0.000 0.284 216 I C 0.418 176.305 176.117 -0.383 0.000 1.109 216 I CA 0.149 61.324 61.300 -0.209 0.000 1.412 216 I CB -0.230 37.704 38.000 -0.109 0.000 1.396 216 I HN 0.671 nan 8.210 nan 0.000 0.543 217 H N 3.647 122.700 119.070 -0.028 0.000 2.858 217 H HA 0.558 5.114 4.556 0.001 0.000 0.318 217 H C -0.759 174.707 175.328 0.230 0.000 1.419 217 H CA -0.851 55.228 56.048 0.053 0.000 1.373 217 H CB 2.183 31.845 29.762 -0.166 0.000 1.915 217 H HN 0.454 nan 8.280 nan 0.000 0.704 218 S N 0.020 116.052 115.700 0.553 0.000 2.614 218 S HA 0.221 4.691 4.470 0.000 0.000 0.275 218 S C -1.851 173.069 174.600 0.533 0.000 1.161 218 S CA -0.684 57.799 58.200 0.472 0.000 0.969 218 S CB 0.743 64.104 63.200 0.269 0.000 1.059 218 S HN 0.497 nan 8.310 nan 0.000 0.482 219 W N 3.952 125.340 121.300 0.146 0.000 2.391 219 W HA 0.648 5.308 4.660 -0.000 0.000 0.311 219 W C -0.142 176.296 176.519 -0.134 0.000 1.087 219 W CA 0.038 57.236 57.345 -0.245 0.000 1.209 219 W CB 1.571 30.733 29.460 -0.495 0.000 1.273 219 W HN 0.598 nan 8.180 nan 0.000 0.482 220 T N 4.322 118.524 114.554 -0.587 0.000 2.932 220 T HA 0.590 4.940 4.350 0.000 0.000 0.318 220 T C -2.041 172.223 174.700 -0.726 0.000 1.265 220 T CA -0.589 61.251 62.100 -0.434 0.000 1.036 220 T CB 1.078 69.836 68.868 -0.184 0.000 1.209 220 T HN 0.128 nan 8.240 nan 0.000 0.484 221 V N 6.738 126.320 119.914 -0.554 0.000 2.445 221 V HA 0.325 4.445 4.120 0.000 0.000 0.283 221 V C -1.899 173.934 176.094 -0.435 0.000 1.014 221 V CA -1.533 60.395 62.300 -0.620 0.000 0.852 221 V CB 1.591 32.831 31.823 -0.972 0.000 1.021 221 V HN 0.671 nan 8.190 nan 0.000 0.435 222 P HA -0.218 nan 4.420 nan 0.000 0.216 222 P C 1.621 178.828 177.300 -0.155 0.000 1.154 222 P CA 2.037 65.049 63.100 -0.146 0.000 0.865 222 P CB 0.333 31.997 31.700 -0.060 0.000 0.789 223 A N -1.839 120.815 122.820 -0.276 0.000 2.070 223 A HA -0.152 4.168 4.320 0.000 0.000 0.220 223 A C 1.460 178.916 177.584 -0.213 0.000 1.159 223 A CA 1.348 53.241 52.037 -0.240 0.000 0.656 223 A CB -1.382 17.488 19.000 -0.216 0.000 0.800 223 A HN 0.114 nan 8.150 nan 0.000 0.453 224 F N -1.091 118.633 119.950 -0.377 0.000 2.746 224 F HA 0.348 4.875 4.527 0.000 0.000 0.297 224 F C 1.838 177.451 175.800 -0.313 0.000 1.113 224 F CA -0.374 57.369 58.000 -0.429 0.000 1.367 224 F CB -0.855 37.754 39.000 -0.651 0.000 1.111 224 F HN 0.316 nan 8.300 nan 0.000 0.590 225 G N 1.453 110.200 108.800 -0.088 0.000 2.221 225 G HA2 -0.117 3.843 3.960 0.000 0.000 0.265 225 G HA3 -0.117 3.843 3.960 0.000 0.000 0.265 225 G C -0.107 174.748 174.900 -0.076 0.000 1.041 225 G CA 0.296 45.340 45.100 -0.094 0.000 0.807 225 G HN 0.593 nan 8.290 nan 0.000 0.502 226 V N -3.513 116.370 119.914 -0.052 0.000 2.735 226 V HA 0.986 5.106 4.120 0.000 0.000 0.310 226 V C -0.340 175.768 176.094 0.023 0.000 1.061 226 V CA -0.984 61.320 62.300 0.008 0.000 0.913 226 V CB 2.213 34.098 31.823 0.104 0.000 1.005 226 V HN 0.669 nan 8.190 nan 0.000 0.428 227 K N 2.651 123.094 120.400 0.071 0.000 2.561 227 K HA 0.650 4.970 4.320 0.000 0.000 0.254 227 K C -1.768 174.907 176.600 0.126 0.000 0.942 227 K CA -0.483 55.858 56.287 0.090 0.000 0.818 227 K CB 2.293 34.825 32.500 0.053 0.000 1.306 227 K HN 0.927 nan 8.250 nan 0.000 0.435 228 Q N 2.801 122.705 119.800 0.174 0.000 2.280 228 Q HA 0.280 4.620 4.340 0.000 0.000 0.259 228 Q C -1.762 174.345 176.000 0.178 0.000 0.964 228 Q CA -0.504 55.390 55.803 0.151 0.000 0.844 228 Q CB 1.588 30.407 28.738 0.135 0.000 1.334 228 Q HN 0.610 nan 8.270 nan 0.000 0.423 229 D N 2.067 122.549 120.400 0.137 0.000 2.443 229 D HA 0.351 4.991 4.640 0.000 0.000 0.239 229 D C -0.513 175.876 176.300 0.148 0.000 1.136 229 D CA 0.436 54.525 54.000 0.147 0.000 0.879 229 D CB 0.986 41.840 40.800 0.090 0.000 1.195 229 D HN 0.561 nan 8.370 nan 0.000 0.443 230 A N 2.418 125.355 122.820 0.195 0.000 2.690 230 A HA 0.427 4.747 4.320 0.000 0.000 0.342 230 A C -0.373 177.254 177.584 0.072 0.000 1.410 230 A CA -0.673 51.463 52.037 0.165 0.000 0.958 230 A CB 0.099 19.288 19.000 0.315 0.000 1.153 230 A HN 0.301 nan 8.150 nan 0.000 0.497 231 V N 3.794 123.723 119.914 0.025 0.000 2.407 231 V HA 0.263 4.383 4.120 0.000 0.000 0.278 231 V C -2.274 173.796 176.094 -0.039 0.000 1.037 231 V CA -1.874 60.419 62.300 -0.012 0.000 0.900 231 V CB 1.275 33.093 31.823 -0.009 0.000 0.983 231 V HN 0.623 nan 8.190 nan 0.000 0.459 232 P HA 0.170 nan 4.420 nan 0.000 0.262 232 P C 1.013 178.281 177.300 -0.054 0.000 1.182 232 P CA 1.485 64.542 63.100 -0.073 0.000 0.761 232 P CB 0.511 32.163 31.700 -0.081 0.000 0.795 233 G N 2.422 111.190 108.800 -0.053 0.000 2.199 233 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 233 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 233 G C 0.174 175.054 174.900 -0.033 0.000 0.982 233 G CA -0.312 44.764 45.100 -0.040 0.000 0.632 233 G HN 0.569 nan 8.290 nan 0.000 0.529 234 R N -0.783 119.697 120.500 -0.034 0.000 2.670 234 R HA 0.709 5.049 4.340 0.000 0.000 0.289 234 R C -1.192 175.089 176.300 -0.030 0.000 0.965 234 R CA -0.924 55.160 56.100 -0.026 0.000 0.899 234 R CB 1.930 32.219 30.300 -0.018 0.000 1.173 234 R HN 0.150 nan 8.270 nan 0.000 0.456 235 L N 2.370 123.576 121.223 -0.029 0.000 2.294 235 L HA 0.650 4.990 4.340 0.000 0.000 0.283 235 L C -1.015 175.840 176.870 -0.026 0.000 1.015 235 L CA -0.146 54.674 54.840 -0.034 0.000 0.831 235 L CB 1.409 43.445 42.059 -0.039 0.000 1.217 235 L HN 0.803 nan 8.230 nan 0.000 0.420 236 A N 4.682 127.489 122.820 -0.022 0.000 2.337 236 A HA 0.828 5.149 4.320 0.000 0.000 0.331 236 A C -0.854 176.721 177.584 -0.015 0.000 1.137 236 A CA -0.585 51.447 52.037 -0.009 0.000 0.807 236 A CB 1.159 20.165 19.000 0.009 0.000 1.250 236 A HN 0.700 nan 8.150 nan 0.000 0.468 237 Q N -0.127 119.674 119.800 0.001 0.000 2.345 237 Q HA 0.622 4.962 4.340 0.000 0.000 0.268 237 Q C -1.270 174.763 176.000 0.054 0.000 1.054 237 Q CA -0.767 55.041 55.803 0.008 0.000 0.835 237 Q CB 2.380 31.123 28.738 0.007 0.000 1.339 237 Q HN 0.712 nan 8.270 nan 0.000 0.447 238 L N -1.485 119.780 121.223 0.071 0.000 2.327 238 L HA 0.787 5.127 4.340 0.000 0.000 0.258 238 L C -1.338 175.657 176.870 0.209 0.000 1.024 238 L CA -0.782 54.141 54.840 0.139 0.000 0.825 238 L CB 1.470 43.610 42.059 0.136 0.000 1.386 238 L HN 0.718 nan 8.230 nan 0.000 0.417 239 W N 1.534 122.859 121.300 0.043 0.000 2.962 239 W HA 0.821 5.481 4.660 0.000 0.000 0.341 239 W C -2.260 174.316 176.519 0.095 0.000 1.155 239 W CA -1.323 56.010 57.345 -0.021 0.000 1.165 239 W CB 1.215 30.624 29.460 -0.085 0.000 1.435 239 W HN 0.770 nan 8.180 nan 0.000 0.546 240 F N 0.496 120.364 119.950 -0.136 0.000 2.668 240 F HA 0.743 5.270 4.527 0.000 0.000 0.309 240 F C -1.453 174.234 175.800 -0.189 0.000 1.117 240 F CA -1.720 55.990 58.000 -0.484 0.000 0.951 240 F CB 1.812 40.489 39.000 -0.538 0.000 1.323 240 F HN 0.525 nan 8.300 nan 0.000 0.451 241 R N 2.478 122.920 120.500 -0.096 0.000 2.435 241 R HA 0.780 5.121 4.340 0.000 0.000 0.308 241 R C -1.272 174.956 176.300 -0.120 0.000 0.975 241 R CA -0.720 55.330 56.100 -0.083 0.000 0.867 241 R CB 1.466 31.818 30.300 0.087 0.000 1.171 241 R HN 1.124 nan 8.270 nan 0.000 0.470 242 A N 3.486 126.204 122.820 -0.170 0.000 2.409 242 A HA 0.175 4.495 4.320 0.000 0.000 0.262 242 A C 0.217 177.739 177.584 -0.103 0.000 1.113 242 A CA -0.256 51.632 52.037 -0.249 0.000 0.790 242 A CB 0.448 19.261 19.000 -0.312 0.000 1.046 242 A HN 0.976 nan 8.150 nan 0.000 0.496 243 E N 0.784 120.943 120.200 -0.068 0.000 2.481 243 E HA 0.064 4.414 4.350 0.000 0.000 0.198 243 E C 0.194 176.812 176.600 0.031 0.000 1.027 243 E CA 0.209 56.600 56.400 -0.015 0.000 0.900 243 E CB 0.249 29.939 29.700 -0.017 0.000 0.993 243 E HN 0.779 nan 8.360 nan 0.000 0.482 244 R N 0.161 120.707 120.500 0.076 0.000 2.710 244 R HA 0.412 4.752 4.340 0.000 0.000 0.270 244 R C -0.979 175.455 176.300 0.224 0.000 1.021 244 R CA -0.845 55.334 56.100 0.132 0.000 0.889 244 R CB 1.157 31.543 30.300 0.142 0.000 1.243 244 R HN -0.183 nan 8.270 nan 0.000 0.464 245 E N 0.155 120.456 120.200 0.169 0.000 2.373 245 E HA 0.507 4.857 4.350 0.000 0.000 0.263 245 E C 0.156 176.846 176.600 0.150 0.000 1.073 245 E CA 0.373 56.874 56.400 0.168 0.000 0.894 245 E CB 1.241 30.990 29.700 0.082 0.000 1.008 245 E HN 0.803 nan 8.360 nan 0.000 0.420 246 G N 0.823 109.660 108.800 0.063 0.000 2.350 246 G HA2 0.113 4.073 3.960 0.000 0.000 0.282 246 G HA3 0.113 4.073 3.960 0.000 0.000 0.282 246 G C -1.484 173.088 174.900 -0.546 0.000 1.314 246 G CA -1.063 43.866 45.100 -0.285 0.000 0.915 246 G HN 0.386 nan 8.290 nan 0.000 0.499 247 I N 0.273 120.327 120.570 -0.859 0.000 2.404 247 I HA 0.659 4.830 4.170 0.000 0.000 0.293 247 I C -1.011 174.331 176.117 -1.292 0.000 0.992 247 I CA -0.613 60.208 61.300 -0.799 0.000 1.149 247 I CB 1.536 39.253 38.000 -0.471 0.000 1.315 247 I HN 0.313 nan 8.210 nan 0.000 0.446 248 F N 5.545 125.122 119.950 -0.622 0.000 2.561 248 F HA 0.543 5.070 4.527 0.000 0.000 0.313 248 F C -0.664 174.696 175.800 -0.734 0.000 1.126 248 F CA -0.599 57.004 58.000 -0.661 0.000 0.918 248 F CB 1.384 39.965 39.000 -0.698 0.000 1.199 248 F HN 0.098 nan 8.300 nan 0.000 0.444 249 F N 0.999 120.855 119.950 -0.157 0.000 2.492 249 F HA 0.847 5.374 4.527 0.000 0.000 0.327 249 F C 0.572 176.200 175.800 -0.286 0.000 1.079 249 F CA -1.190 56.686 58.000 -0.206 0.000 0.967 249 F CB 2.012 40.910 39.000 -0.171 0.000 1.169 249 F HN 0.557 nan 8.300 nan 0.000 0.472 250 G N 0.713 109.441 108.800 -0.120 0.000 2.733 250 G HA2 0.700 4.661 3.960 0.000 0.000 0.288 250 G HA3 0.700 4.661 3.960 0.000 0.000 0.288 250 G C -1.886 172.918 174.900 -0.160 0.000 1.373 250 G CA -0.744 44.211 45.100 -0.242 0.000 0.895 250 G HN 0.485 nan 8.290 nan 0.000 0.479 251 Q N -1.035 118.683 119.800 -0.136 0.000 2.389 251 Q HA 0.367 4.707 4.340 0.000 0.000 0.277 251 Q C -0.865 175.155 176.000 0.032 0.000 1.082 251 Q CA -0.754 55.019 55.803 -0.049 0.000 0.810 251 Q CB 2.911 31.591 28.738 -0.097 0.000 1.374 251 Q HN 0.694 nan 8.270 nan 0.000 0.422 252 C N 1.365 120.777 119.300 0.187 0.000 2.590 252 C HA 0.120 4.580 4.460 0.000 0.000 0.411 252 C C 0.752 175.904 174.990 0.270 0.000 1.420 252 C CA 0.390 59.637 59.018 0.381 0.000 1.643 252 C CB -0.715 27.316 27.740 0.484 0.000 2.528 252 C HN 0.795 nan 8.230 nan 0.000 0.606 253 S N 3.177 119.071 115.700 0.324 0.000 2.651 253 S HA 0.250 4.720 4.470 0.000 0.000 0.246 253 S C -0.474 174.281 174.600 0.259 0.000 1.039 253 S CA -0.092 58.262 58.200 0.257 0.000 1.013 253 S CB -0.171 63.112 63.200 0.138 0.000 0.861 253 S HN 0.871 nan 8.310 nan 0.000 0.485 254 E N 1.629 122.005 120.200 0.295 0.000 2.274 254 E HA 0.411 4.762 4.350 0.000 0.000 0.269 254 E C -1.007 175.455 176.600 -0.229 0.000 0.891 254 E CA -0.737 55.698 56.400 0.058 0.000 0.784 254 E CB 0.925 30.648 29.700 0.037 0.000 1.225 254 E HN 0.114 nan 8.360 nan 0.000 0.412 255 L N 5.290 126.179 121.223 -0.557 0.000 2.601 255 L HA 0.112 4.452 4.340 0.000 0.000 0.277 255 L C 0.250 176.862 176.870 -0.430 0.000 1.219 255 L CA 0.691 54.965 54.840 -0.943 0.000 0.915 255 L CB 0.005 41.761 42.059 -0.505 0.000 1.160 255 L HN 0.827 nan 8.230 nan 0.000 0.494 256 C N 2.906 122.040 119.300 -0.278 0.000 3.486 256 C HA 0.858 5.318 4.460 0.000 0.000 0.264 256 C C 0.735 175.885 174.990 0.267 0.000 1.756 256 C CA -0.159 58.803 59.018 -0.092 0.000 1.764 256 C CB -1.144 26.469 27.740 -0.212 0.000 3.238 256 C HN 1.467 nan 8.230 nan 0.000 0.524 257 G N 1.411 110.333 108.800 0.203 0.000 2.428 257 G HA2 -0.124 3.836 3.960 0.000 0.000 0.202 257 G HA3 -0.124 3.836 3.960 0.000 0.000 0.202 257 G C 0.287 175.228 174.900 0.069 0.000 1.247 257 G CA -0.071 45.195 45.100 0.277 0.000 1.020 257 G HN 0.615 nan 8.290 nan 0.000 0.529 258 I N 0.315 120.779 120.570 -0.175 0.000 2.335 258 I HA -0.034 4.136 4.170 0.000 0.000 0.251 258 I C 1.775 177.590 176.117 -0.503 0.000 1.129 258 I CA 2.248 63.321 61.300 -0.379 0.000 1.402 258 I CB -0.004 37.773 38.000 -0.372 0.000 1.069 258 I HN 0.324 nan 8.210 nan 0.000 0.424 259 S N -1.015 114.051 115.700 -1.057 0.000 2.624 259 S HA 0.065 4.535 4.470 0.000 0.000 0.246 259 S C 0.944 175.422 174.600 -0.204 0.000 1.072 259 S CA -0.397 57.477 58.200 -0.544 0.000 1.045 259 S CB -0.186 62.721 63.200 -0.488 0.000 0.851 259 S HN 0.514 nan 8.310 nan 0.000 0.480 260 H N 2.752 121.714 119.070 -0.180 0.000 2.353 260 H HA -0.071 4.485 4.556 0.000 0.000 0.298 260 H C 1.875 177.146 175.328 -0.095 0.000 1.103 260 H CA 2.005 58.065 56.048 0.019 0.000 1.293 260 H CB -0.200 29.561 29.762 -0.002 0.000 1.372 260 H HN 0.431 nan 8.280 nan 0.000 0.501 261 A N -0.783 121.745 122.820 -0.486 0.000 2.209 261 A HA -0.023 4.297 4.320 0.000 0.000 0.212 261 A C 0.299 177.485 177.584 -0.664 0.000 1.158 261 A CA 0.640 52.230 52.037 -0.745 0.000 0.742 261 A CB -0.392 18.023 19.000 -0.975 0.000 0.790 261 A HN 0.519 nan 8.150 nan 0.000 0.472 262 Y N -0.726 119.533 120.300 -0.068 0.000 2.698 262 Y HA 0.403 4.953 4.550 0.000 0.000 0.261 262 Y C 0.230 176.188 175.900 0.097 0.000 1.104 262 Y CA -0.883 57.202 58.100 -0.026 0.000 1.145 262 Y CB -0.230 38.212 38.460 -0.030 0.000 1.191 262 Y HN 0.384 nan 8.280 nan 0.000 0.564 263 M N -0.147 119.595 119.600 0.237 0.000 2.400 263 M HA 0.545 5.025 4.480 0.000 0.000 0.241 263 M C -3.461 173.086 176.300 0.412 0.000 1.158 263 M CA -1.489 53.996 55.300 0.308 0.000 0.613 263 M CB 1.743 34.486 32.600 0.237 0.000 1.615 263 M HN -0.240 nan 8.290 nan 0.000 0.371 264 P HA 0.621 nan 4.420 nan 0.000 0.293 264 P C -0.803 176.657 177.300 0.267 0.000 1.304 264 P CA -0.327 62.904 63.100 0.218 0.000 0.767 264 P CB 1.560 33.283 31.700 0.039 0.000 1.247 265 I N -0.748 119.864 120.570 0.071 0.000 2.499 265 I HA 0.306 4.476 4.170 0.000 0.000 0.288 265 I C -0.354 175.809 176.117 0.077 0.000 1.048 265 I CA -0.149 61.134 61.300 -0.029 0.000 1.062 265 I CB 2.089 39.767 38.000 -0.538 0.000 1.238 265 I HN 0.094 nan 8.210 nan 0.000 0.426 266 T N 5.434 120.083 114.554 0.158 0.000 2.786 266 T HA 0.544 4.894 4.350 0.000 0.000 0.283 266 T C -0.423 174.309 174.700 0.053 0.000 0.992 266 T CA -0.509 61.662 62.100 0.119 0.000 0.954 266 T CB 1.620 70.625 68.868 0.228 0.000 0.934 266 T HN 0.143 nan 8.240 nan 0.000 0.440 267 V N 4.266 124.172 119.914 -0.013 0.000 2.417 267 V HA 0.458 4.578 4.120 0.000 0.000 0.291 267 V C -0.038 176.126 176.094 0.117 0.000 1.024 267 V CA -0.902 61.462 62.300 0.107 0.000 0.861 267 V CB 1.678 33.631 31.823 0.218 0.000 0.985 267 V HN 0.717 nan 8.190 nan 0.000 0.436 268 K N 3.573 124.026 120.400 0.089 0.000 2.293 268 K HA 0.624 4.945 4.320 0.000 0.000 0.267 268 K C -1.106 175.563 176.600 0.115 0.000 1.010 268 K CA -0.535 55.786 56.287 0.056 0.000 0.875 268 K CB 2.061 34.536 32.500 -0.042 0.000 1.106 268 K HN 0.473 nan 8.250 nan 0.000 0.450 269 V N 4.626 124.682 119.914 0.237 0.000 2.383 269 V HA 0.322 4.442 4.120 0.000 0.000 0.275 269 V C 0.154 176.318 176.094 0.117 0.000 1.036 269 V CA -0.682 61.743 62.300 0.209 0.000 0.889 269 V CB 1.035 33.065 31.823 0.346 0.000 0.985 269 V HN 0.577 nan 8.190 nan 0.000 0.459 270 V N 1.906 121.856 119.914 0.061 0.000 3.158 270 V HA 0.825 4.946 4.120 0.000 0.000 0.311 270 V C 0.186 176.319 176.094 0.064 0.000 1.181 270 V CA -0.702 61.634 62.300 0.060 0.000 1.054 270 V CB 1.903 33.763 31.823 0.061 0.000 1.085 270 V HN 0.851 nan 8.190 nan 0.000 0.446 271 S N -0.467 115.277 115.700 0.073 0.000 2.576 271 S HA 0.171 4.641 4.470 0.000 0.000 0.272 271 S C 0.814 175.482 174.600 0.113 0.000 1.352 271 S CA 0.616 58.861 58.200 0.074 0.000 1.021 271 S CB 0.307 63.547 63.200 0.066 0.000 0.887 271 S HN 0.862 nan 8.310 nan 0.000 0.542 272 E N 1.000 121.261 120.200 0.102 0.000 2.130 272 E HA -0.205 4.145 4.350 0.000 0.000 0.196 272 E C 2.009 178.719 176.600 0.183 0.000 0.998 272 E CA 1.768 58.260 56.400 0.153 0.000 0.806 272 E CB -0.112 29.651 29.700 0.105 0.000 0.738 272 E HN 0.759 nan 8.360 nan 0.000 0.459 273 E N 0.228 120.503 120.200 0.125 0.000 2.046 273 E HA -0.128 4.222 4.350 0.000 0.000 0.190 273 E C 2.152 178.824 176.600 0.120 0.000 0.982 273 E CA 0.778 57.240 56.400 0.104 0.000 0.800 273 E CB -0.090 29.653 29.700 0.072 0.000 0.756 273 E HN 0.202 nan 8.360 nan 0.000 0.449 274 A N 0.953 123.850 122.820 0.129 0.000 1.972 274 A HA -0.213 4.108 4.320 0.000 0.000 0.219 274 A C 2.018 179.733 177.584 0.219 0.000 1.169 274 A CA 1.291 53.413 52.037 0.142 0.000 0.635 274 A CB -0.671 18.396 19.000 0.111 0.000 0.810 274 A HN 0.370 nan 8.150 nan 0.000 0.446 275 Y N 0.678 121.044 120.300 0.109 0.000 2.133 275 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 275 Y C 2.644 178.682 175.900 0.230 0.000 1.134 275 Y CA 1.132 59.326 58.100 0.158 0.000 1.133 275 Y CB -0.819 37.705 38.460 0.107 0.000 0.987 275 Y HN 0.295 nan 8.280 nan 0.000 0.502 276 A N 0.875 123.722 122.820 0.045 0.000 1.892 276 A HA -0.212 4.108 4.320 0.000 0.000 0.218 276 A C 2.481 180.053 177.584 -0.020 0.000 1.188 276 A CA 2.486 54.489 52.037 -0.057 0.000 0.631 276 A CB -1.640 17.375 19.000 0.024 0.000 0.822 276 A HN 0.662 nan 8.150 nan 0.000 0.447 277 A N -1.682 121.173 122.820 0.059 0.000 1.908 277 A HA -0.189 4.131 4.320 0.000 0.000 0.218 277 A C 2.005 179.640 177.584 0.085 0.000 1.181 277 A CA 1.688 53.764 52.037 0.064 0.000 0.627 277 A CB -0.956 18.093 19.000 0.083 0.000 0.818 277 A HN 0.912 nan 8.150 nan 0.000 0.445 278 W N 0.706 121.975 121.300 -0.052 0.000 2.358 278 W HA -0.149 4.511 4.660 0.000 0.000 0.303 278 W C 1.748 178.248 176.519 -0.033 0.000 1.208 278 W CA 1.873 59.204 57.345 -0.024 0.000 1.274 278 W CB -0.315 29.142 29.460 -0.005 0.000 1.138 278 W HN 0.257 nan 8.180 nan 0.000 0.515 279 L N 0.390 121.527 121.223 -0.144 0.000 2.012 279 L HA -0.236 4.104 4.340 0.000 0.000 0.210 279 L C 2.519 179.235 176.870 -0.256 0.000 1.073 279 L CA 2.023 56.635 54.840 -0.381 0.000 0.748 279 L CB -1.185 40.649 42.059 -0.375 0.000 0.891 279 L HN -0.016 nan 8.230 nan 0.000 0.431 280 E N 0.460 120.573 120.200 -0.145 0.000 2.110 280 E HA -0.248 4.102 4.350 0.000 0.000 0.193 280 E C 2.143 178.671 176.600 -0.120 0.000 0.988 280 E CA 1.376 57.734 56.400 -0.071 0.000 0.804 280 E CB -0.110 29.584 29.700 -0.011 0.000 0.745 280 E HN 0.403 nan 8.360 nan 0.000 0.458 281 Q N -1.147 118.547 119.800 -0.177 0.000 2.234 281 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 281 Q C 1.417 177.146 176.000 -0.452 0.000 0.980 281 Q CA 1.595 57.227 55.803 -0.286 0.000 0.869 281 Q CB -0.179 28.382 28.738 -0.295 0.000 0.912 281 Q HN 0.524 nan 8.270 nan 0.000 0.436 282 H N -1.852 116.939 119.070 -0.465 0.000 2.563 282 H HA 0.092 4.648 4.556 0.000 0.000 0.264 282 H C -0.013 175.014 175.328 -0.501 0.000 0.957 282 H CA 0.081 55.826 56.048 -0.505 0.000 1.173 282 H CB 0.176 29.578 29.762 -0.600 0.000 1.420 282 H HN 0.222 nan 8.280 nan 0.000 0.551 283 H N 1.589 120.434 119.070 -0.375 0.000 2.848 283 H HA 0.006 4.562 4.556 0.000 0.000 0.317 283 H C -0.301 174.763 175.328 -0.440 0.000 1.046 283 H CA -0.498 55.372 56.048 -0.298 0.000 1.470 283 H CB 0.315 30.029 29.762 -0.081 0.000 1.483 283 H HN 0.371 nan 8.280 nan 0.000 0.548 284 H N 5.494 124.462 119.070 -0.170 0.000 2.604 284 H HA 0.136 4.692 4.556 0.000 0.000 0.306 284 H C 0.074 175.240 175.328 -0.270 0.000 1.075 284 H CA -0.265 55.646 56.048 -0.229 0.000 1.357 284 H CB 0.548 30.260 29.762 -0.083 0.000 1.426 284 H HN 0.744 nan 8.280 nan 0.000 0.470 285 H N 0.000 118.953 119.070 -0.195 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 285 H CB 0.000 29.665 29.762 -0.162 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496