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 3fij_1_F DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXQQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.862 176.870 -0.013 0.000 1.165 3 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 3 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 4 K N 3.654 124.054 120.400 0.000 0.000 2.185 4 K HA 0.725 5.045 4.320 -0.000 0.000 0.240 4 K C -2.575 174.063 176.600 0.064 0.000 0.983 4 K CA -1.732 54.581 56.287 0.043 0.000 0.873 4 K CB 0.892 33.446 32.500 0.091 0.000 1.118 4 K HN 0.347 nan 8.250 nan 0.000 0.441 5 P HA 0.065 nan 4.420 nan 0.000 0.275 5 P C -0.517 176.855 177.300 0.121 0.000 1.227 5 P CA -0.401 62.739 63.100 0.066 0.000 0.781 5 P CB 0.776 32.496 31.700 0.032 0.000 0.906 6 V N 4.843 124.836 119.914 0.133 0.000 2.455 6 V HA 0.120 4.240 4.120 -0.000 0.000 0.273 6 V C 0.723 176.880 176.094 0.104 0.000 1.045 6 V CA -0.187 62.221 62.300 0.180 0.000 0.976 6 V CB 0.292 32.231 31.823 0.194 0.000 0.993 6 V HN 0.392 nan 8.190 nan 0.000 0.475 7 I N 4.684 125.297 120.570 0.072 0.000 2.330 7 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 7 I C 0.913 177.046 176.117 0.026 0.000 1.001 7 I CA 0.016 61.349 61.300 0.055 0.000 1.193 7 I CB 1.277 39.316 38.000 0.065 0.000 1.345 7 I HN 0.668 nan 8.210 nan 0.000 0.461 8 G N 7.642 116.466 108.800 0.039 0.000 2.351 8 G HA2 0.512 4.472 3.960 -0.000 0.000 0.287 8 G HA3 0.512 4.472 3.960 -0.000 0.000 0.287 8 G C -0.141 174.766 174.900 0.012 0.000 1.159 8 G CA -0.355 44.759 45.100 0.024 0.000 0.929 8 G HN 0.534 nan 8.290 nan 0.000 0.435 9 I N 1.797 122.359 120.570 -0.013 0.000 2.331 9 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 9 I C 0.749 176.835 176.117 -0.051 0.000 0.998 9 I CA -0.426 60.849 61.300 -0.042 0.000 1.267 9 I CB 1.833 39.804 38.000 -0.047 0.000 1.386 9 I HN 0.276 nan 8.210 nan 0.000 0.476 10 T N 5.363 119.866 114.554 -0.085 0.000 2.814 10 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 10 T C 0.459 175.108 174.700 -0.084 0.000 0.956 10 T CA -0.277 61.792 62.100 -0.052 0.000 1.123 10 T CB 0.384 69.214 68.868 -0.062 0.000 0.902 10 T HN 0.810 nan 8.240 nan 0.000 0.528 31 Q N 1.425 121.308 119.800 0.138 0.000 2.170 31 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 31 Q C 1.349 177.394 176.000 0.075 0.000 0.976 31 Q CA 2.216 58.071 55.803 0.087 0.000 0.858 31 Q CB 0.134 28.900 28.738 0.047 0.000 0.907 31 Q HN 0.450 nan 8.270 nan 0.000 0.433 32 R N -1.315 119.206 120.500 0.036 0.000 2.189 32 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 32 R C 1.713 177.972 176.300 -0.068 0.000 1.092 32 R CA 1.355 57.447 56.100 -0.014 0.000 0.989 32 R CB -0.280 29.963 30.300 -0.094 0.000 0.876 32 R HN 0.396 nan 8.270 nan 0.000 0.457 33 Y N -0.386 119.923 120.300 0.015 0.000 2.286 33 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 33 Y C 2.360 178.186 175.900 -0.124 0.000 1.124 33 Y CA 1.007 59.073 58.100 -0.057 0.000 1.178 33 Y CB -0.428 38.039 38.460 0.011 0.000 1.010 33 Y HN -0.061 nan 8.280 nan 0.000 0.536 34 V N -1.984 117.983 119.914 0.087 0.000 2.515 34 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 34 V C 1.619 177.678 176.094 -0.059 0.000 1.058 34 V CA 2.071 64.366 62.300 -0.008 0.000 1.064 34 V CB -0.463 31.353 31.823 -0.011 0.000 0.675 34 V HN 0.197 nan 8.190 nan 0.000 0.461 35 D N 1.597 121.981 120.400 -0.026 0.000 2.097 35 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 35 D C 2.376 178.571 176.300 -0.176 0.000 0.989 35 D CA 2.104 56.112 54.000 0.014 0.000 0.827 35 D CB -0.472 40.440 40.800 0.186 0.000 0.966 35 D HN 0.594 nan 8.370 nan 0.000 0.456 36 A N 0.877 123.365 122.820 -0.553 0.000 1.883 36 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 36 A C 2.414 179.549 177.584 -0.748 0.000 1.186 36 A CA 1.124 52.313 52.037 -1.413 0.000 0.624 36 A CB -0.810 16.892 19.000 -2.162 0.000 0.822 36 A HN 0.207 nan 8.150 nan 0.000 0.444 37 I N -0.779 119.548 120.570 -0.406 0.000 2.394 37 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 37 I C 2.792 178.847 176.117 -0.103 0.000 1.136 37 I CA 1.271 62.483 61.300 -0.147 0.000 1.425 37 I CB -0.337 37.644 38.000 -0.031 0.000 1.079 37 I HN 0.453 nan 8.210 nan 0.000 0.425 38 Q N 0.496 120.232 119.800 -0.107 0.000 2.046 38 Q HA -0.246 4.094 4.340 -0.000 0.000 0.200 38 Q C 2.136 178.115 176.000 -0.035 0.000 0.975 38 Q CA 1.304 57.082 55.803 -0.042 0.000 0.836 38 Q CB -0.141 28.583 28.738 -0.023 0.000 0.896 38 Q HN 0.120 nan 8.270 nan 0.000 0.428 39 K N 0.601 120.958 120.400 -0.072 0.000 2.281 39 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 39 K C 1.252 177.828 176.600 -0.040 0.000 1.046 39 K CA 0.785 57.051 56.287 -0.036 0.000 0.938 39 K CB -0.145 32.346 32.500 -0.015 0.000 0.737 39 K HN 0.048 nan 8.250 nan 0.000 0.458 40 V N -0.528 119.343 119.914 -0.072 0.000 3.444 40 V HA 0.263 4.383 4.120 -0.000 0.000 0.308 40 V C 0.770 176.860 176.094 -0.007 0.000 1.371 40 V CA 0.675 62.955 62.300 -0.033 0.000 1.141 40 V CB 0.007 31.811 31.823 -0.032 0.000 1.037 40 V HN 0.605 nan 8.190 nan 0.000 0.433 41 G N -0.322 108.479 108.800 0.003 0.000 2.157 41 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.239 41 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.239 41 G C 0.516 175.440 174.900 0.040 0.000 0.982 41 G CA 0.030 45.143 45.100 0.021 0.000 0.650 41 G HN 1.054 nan 8.290 nan 0.000 0.527 42 G N -0.807 108.017 108.800 0.041 0.000 2.461 42 G HA2 0.650 4.610 3.960 -0.000 0.000 0.329 42 G HA3 0.650 4.610 3.960 -0.000 0.000 0.329 42 G C -0.791 174.183 174.900 0.123 0.000 1.170 42 G CA -0.865 44.279 45.100 0.074 0.000 0.935 42 G HN 0.777 nan 8.290 nan 0.000 0.492 43 F N 3.172 123.128 119.950 0.010 0.000 2.308 43 F HA 0.513 5.040 4.527 0.000 0.000 0.370 43 F C -2.071 173.743 175.800 0.022 0.000 1.100 43 F CA -3.066 54.942 58.000 0.013 0.000 1.108 43 F CB 2.055 41.062 39.000 0.012 0.000 1.293 43 F HN 0.156 nan 8.300 nan 0.000 0.478 44 P HA 0.375 nan 4.420 nan 0.000 0.288 44 P C -0.975 175.997 177.300 -0.547 0.000 1.267 44 P CA -0.259 62.607 63.100 -0.390 0.000 0.815 44 P CB 2.131 33.702 31.700 -0.215 0.000 0.989 45 I N -0.782 119.627 120.570 -0.268 0.000 2.608 45 I HA 0.809 4.979 4.170 -0.000 0.000 0.295 45 I C -0.823 175.249 176.117 -0.075 0.000 1.049 45 I CA -1.570 59.628 61.300 -0.171 0.000 1.063 45 I CB 2.516 40.490 38.000 -0.043 0.000 1.248 45 I HN 0.210 nan 8.210 nan 0.000 0.424 46 A N 6.977 129.768 122.820 -0.048 0.000 2.260 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.308 46 A C -0.470 177.121 177.584 0.012 0.000 1.254 46 A CA -0.572 51.453 52.037 -0.020 0.000 0.874 46 A CB 0.441 19.428 19.000 -0.021 0.000 1.153 46 A HN 0.758 nan 8.150 nan 0.000 0.527 47 L N 4.720 125.966 121.223 0.039 0.000 2.255 47 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 47 L C -2.143 174.776 176.870 0.083 0.000 1.046 47 L CA -1.730 53.165 54.840 0.091 0.000 0.816 47 L CB 1.059 43.217 42.059 0.165 0.000 1.197 47 L HN 0.477 nan 8.230 nan 0.000 0.427 48 P HA 0.143 nan 4.420 nan 0.000 0.274 48 P C -0.343 176.888 177.300 -0.115 0.000 1.246 48 P CA -0.598 62.485 63.100 -0.028 0.000 0.795 48 P CB 0.578 32.248 31.700 -0.049 0.000 1.006 49 I N -1.065 119.437 120.570 -0.113 0.000 2.692 49 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 49 I C 0.009 175.804 176.117 -0.537 0.000 1.159 49 I CA 0.759 61.900 61.300 -0.265 0.000 1.423 49 I CB 0.172 38.187 38.000 0.025 0.000 1.380 49 I HN 0.136 nan 8.210 nan 0.000 0.580 50 D N 3.093 122.811 120.400 -1.137 0.000 2.664 50 D HA 0.211 4.851 4.640 -0.000 0.000 0.292 50 D C -1.608 174.425 176.300 -0.446 0.000 1.214 50 D CA -0.468 53.110 54.000 -0.704 0.000 0.932 50 D CB 1.947 42.361 40.800 -0.644 0.000 1.420 50 D HN 0.791 nan 8.370 nan 0.000 0.471 51 D N 0.345 120.660 120.400 -0.142 0.000 2.424 51 D HA 0.060 4.700 4.640 -0.000 0.000 0.244 51 D C -1.593 174.816 176.300 0.181 0.000 1.134 51 D CA -1.205 52.805 54.000 0.017 0.000 0.881 51 D CB 1.675 42.484 40.800 0.015 0.000 1.191 51 D HN -0.003 nan 8.370 nan 0.000 0.445 52 P HA -0.208 nan 4.420 nan 0.000 0.218 52 P C 1.371 178.760 177.300 0.149 0.000 1.152 52 P CA 1.627 64.855 63.100 0.213 0.000 0.857 52 P CB 0.017 31.780 31.700 0.105 0.000 0.787 53 S N -1.803 113.961 115.700 0.107 0.000 2.500 53 S HA -0.126 4.344 4.470 -0.000 0.000 0.239 53 S C 1.649 176.304 174.600 0.091 0.000 0.989 53 S CA 1.640 59.885 58.200 0.075 0.000 0.951 53 S CB -1.721 61.509 63.200 0.050 0.000 0.759 53 S HN 0.327 nan 8.310 nan 0.000 0.523 54 T N -2.370 112.275 114.554 0.152 0.000 3.060 54 T HA 0.550 4.900 4.350 -0.000 0.000 0.249 54 T C 1.789 176.604 174.700 0.192 0.000 1.079 54 T CA 0.335 62.531 62.100 0.160 0.000 1.013 54 T CB -0.102 68.860 68.868 0.158 0.000 0.975 54 T HN 0.428 nan 8.240 nan 0.000 0.518 55 A N 2.413 125.333 122.820 0.166 0.000 1.917 55 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 55 A C 2.612 180.195 177.584 -0.002 0.000 1.182 55 A CA 2.159 54.188 52.037 -0.014 0.000 0.633 55 A CB -1.334 17.580 19.000 -0.143 0.000 0.819 55 A HN 0.783 nan 8.150 nan 0.000 0.448 56 V N -1.653 118.273 119.914 0.020 0.000 2.255 56 V HA -0.376 3.744 4.120 -0.000 0.000 0.247 56 V C 2.480 178.592 176.094 0.029 0.000 1.051 56 V CA 2.546 64.856 62.300 0.017 0.000 1.018 56 V CB -1.468 30.367 31.823 0.020 0.000 0.641 56 V HN 0.693 nan 8.190 nan 0.000 0.445 57 Q N 0.787 120.615 119.800 0.047 0.000 2.084 57 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 57 Q C 2.275 178.311 176.000 0.059 0.000 0.978 57 Q CA 2.073 57.906 55.803 0.051 0.000 0.844 57 Q CB -0.473 28.299 28.738 0.056 0.000 0.898 57 Q HN 0.733 nan 8.270 nan 0.000 0.426 58 A N 1.174 124.042 122.820 0.080 0.000 1.883 58 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 58 A C 1.985 179.601 177.584 0.054 0.000 1.186 58 A CA 1.569 53.660 52.037 0.089 0.000 0.624 58 A CB -0.716 18.369 19.000 0.141 0.000 0.822 58 A HN 0.502 nan 8.150 nan 0.000 0.444 59 I N 1.194 121.781 120.570 0.027 0.000 2.286 59 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 59 I C 2.809 178.945 176.117 0.032 0.000 1.115 59 I CA 1.948 63.260 61.300 0.020 0.000 1.392 59 I CB -1.546 36.455 38.000 0.002 0.000 1.065 59 I HN 0.556 nan 8.210 nan 0.000 0.418 60 S N 1.054 116.773 115.700 0.032 0.000 2.419 60 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 60 S C 1.923 176.547 174.600 0.040 0.000 1.019 60 S CA 0.896 59.115 58.200 0.032 0.000 0.982 60 S CB -0.664 62.555 63.200 0.031 0.000 0.789 60 S HN 0.298 nan 8.310 nan 0.000 0.490 61 L N 1.500 122.752 121.223 0.049 0.000 2.313 61 L HA 0.310 4.650 4.340 -0.000 0.000 0.214 61 L C 1.015 177.926 176.870 0.068 0.000 1.119 61 L CA 0.578 55.454 54.840 0.060 0.000 0.809 61 L CB -0.332 41.769 42.059 0.069 0.000 0.933 61 L HN 0.567 nan 8.230 nan 0.000 0.449 62 V N -5.189 114.761 119.914 0.060 0.000 3.096 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.319 62 V C 0.377 176.504 176.094 0.055 0.000 1.103 62 V CA -0.672 61.667 62.300 0.065 0.000 1.016 62 V CB 1.760 33.620 31.823 0.061 0.000 1.090 62 V HN -0.012 nan 8.190 nan 0.000 0.449 63 D N 0.832 121.267 120.400 0.057 0.000 2.454 63 D HA 0.315 4.955 4.640 -0.000 0.000 0.219 63 D C 0.650 176.978 176.300 0.046 0.000 1.081 63 D CA 1.266 55.293 54.000 0.044 0.000 0.867 63 D CB 1.459 42.282 40.800 0.038 0.000 1.054 63 D HN 0.929 nan 8.370 nan 0.000 0.500 64 G N 0.689 109.525 108.800 0.060 0.000 2.690 64 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 64 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 64 G C -2.016 172.939 174.900 0.092 0.000 1.399 64 G CA -0.494 44.654 45.100 0.080 0.000 0.890 64 G HN 0.013 nan 8.290 nan 0.000 0.485 65 L N 0.877 122.173 121.223 0.120 0.000 2.362 65 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 65 L C -1.410 175.534 176.870 0.124 0.000 0.998 65 L CA -1.097 53.801 54.840 0.098 0.000 0.820 65 L CB 1.832 43.936 42.059 0.074 0.000 1.270 65 L HN 0.472 nan 8.230 nan 0.000 0.415 66 L N 5.996 127.261 121.223 0.070 0.000 2.342 66 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 66 L C -1.457 175.363 176.870 -0.083 0.000 0.997 66 L CA -0.184 54.675 54.840 0.033 0.000 0.838 66 L CB 1.249 43.358 42.059 0.083 0.000 1.224 66 L HN 0.596 nan 8.230 nan 0.000 0.416 67 L N 5.111 126.260 121.223 -0.124 0.000 2.265 67 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 67 L C 0.724 177.427 176.870 -0.279 0.000 1.058 67 L CA -0.366 54.374 54.840 -0.166 0.000 0.809 67 L CB 1.130 43.120 42.059 -0.115 0.000 1.179 67 L HN 0.722 nan 8.230 nan 0.000 0.429 68 T N -0.013 114.330 114.554 -0.352 0.000 2.884 68 T HA 0.585 4.935 4.350 -0.000 0.000 0.277 68 T C 0.628 175.186 174.700 -0.237 0.000 0.976 68 T CA -0.442 61.340 62.100 -0.532 0.000 0.956 68 T CB 1.573 69.843 68.868 -0.998 0.000 1.113 68 T HN 0.544 nan 8.240 nan 0.000 0.554 69 G N -1.517 107.243 108.800 -0.066 0.000 2.611 69 G HA2 0.586 4.546 3.960 -0.000 0.000 0.273 69 G HA3 0.586 4.546 3.960 -0.000 0.000 0.273 69 G C 0.306 175.262 174.900 0.093 0.000 1.305 69 G CA -0.248 44.908 45.100 0.093 0.000 1.010 69 G HN 1.426 nan 8.290 nan 0.000 0.509 70 G N -1.824 107.058 108.800 0.136 0.000 2.373 70 G HA2 0.310 4.270 3.960 -0.000 0.000 0.250 70 G HA3 0.310 4.270 3.960 -0.000 0.000 0.250 70 G C -0.750 174.221 174.900 0.119 0.000 1.304 70 G CA -0.569 44.594 45.100 0.106 0.000 0.948 70 G HN 0.781 nan 8.290 nan 0.000 0.474 71 Q N 0.421 120.292 119.800 0.117 0.000 2.396 71 Q HA 0.431 4.771 4.340 -0.000 0.000 0.221 71 Q C -0.548 175.559 176.000 0.178 0.000 1.025 71 Q CA -0.539 55.354 55.803 0.151 0.000 0.946 71 Q CB 0.585 29.418 28.738 0.159 0.000 1.224 71 Q HN 0.488 nan 8.270 nan 0.000 0.539 72 D N 0.328 120.866 120.400 0.229 0.000 2.378 72 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 72 D C -0.191 176.234 176.300 0.208 0.000 1.180 72 D CA 0.212 54.345 54.000 0.222 0.000 0.895 72 D CB 0.461 41.436 40.800 0.291 0.000 1.192 72 D HN 0.305 nan 8.370 nan 0.000 0.438 73 I N 0.782 121.435 120.570 0.139 0.000 2.395 73 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 73 I C 1.046 177.181 176.117 0.030 0.000 1.023 73 I CA -0.518 60.852 61.300 0.117 0.000 1.350 73 I CB 0.745 38.801 38.000 0.094 0.000 1.409 73 I HN 0.288 nan 8.210 nan 0.000 0.507 74 T N 5.018 119.541 114.554 -0.052 0.000 2.822 74 T HA 0.028 4.378 4.350 -0.000 0.000 0.288 74 T C -1.238 173.235 174.700 -0.378 0.000 0.991 74 T CA -1.067 60.779 62.100 -0.423 0.000 1.176 74 T CB 0.525 69.308 68.868 -0.141 0.000 0.951 74 T HN 0.499 nan 8.240 nan 0.000 0.526 75 P HA -0.149 nan 4.420 nan 0.000 0.216 75 P C 1.241 178.086 177.300 -0.758 0.000 1.150 75 P CA 1.114 63.760 63.100 -0.758 0.000 0.837 75 P CB 0.168 31.530 31.700 -0.564 0.000 0.786 76 Q N -0.266 119.273 119.800 -0.435 0.000 2.297 76 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 76 Q C 2.244 178.103 176.000 -0.235 0.000 0.981 76 Q CA 0.941 56.570 55.803 -0.291 0.000 0.876 76 Q CB -1.070 27.566 28.738 -0.170 0.000 0.921 76 Q HN 0.312 nan 8.270 nan 0.000 0.446 77 L N -0.541 120.559 121.223 -0.206 0.000 2.362 77 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 77 L C 0.588 177.475 176.870 0.028 0.000 1.134 77 L CA 0.705 55.512 54.840 -0.055 0.000 0.807 77 L CB -0.117 41.955 42.059 0.021 0.000 0.927 77 L HN 0.429 nan 8.230 nan 0.000 0.447 78 Y N -3.423 116.827 120.300 -0.084 0.000 2.698 78 Y HA 0.554 5.104 4.550 0.001 0.000 0.261 78 Y C 0.497 176.353 175.900 -0.073 0.000 1.104 78 Y CA -1.090 56.964 58.100 -0.077 0.000 1.145 78 Y CB -0.430 37.978 38.460 -0.086 0.000 1.191 78 Y HN -0.131 nan 8.280 nan 0.000 0.564 79 L N 0.375 121.481 121.223 -0.195 0.000 3.608 79 L HA -0.276 4.064 4.340 -0.000 0.000 0.422 79 L C -0.717 176.023 176.870 -0.218 0.000 1.260 79 L CA 1.009 55.749 54.840 -0.168 0.000 0.889 79 L CB -1.760 40.256 42.059 -0.073 0.000 1.821 79 L HN 0.588 nan 8.230 nan 0.000 0.884 80 E N -0.078 119.892 120.200 -0.383 0.000 2.293 80 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 80 E C -0.228 176.201 176.600 -0.285 0.000 0.879 80 E CA -0.989 55.222 56.400 -0.315 0.000 0.756 80 E CB 2.083 31.562 29.700 -0.368 0.000 1.208 80 E HN 0.056 nan 8.360 nan 0.000 0.428 81 E N 2.436 122.538 120.200 -0.164 0.000 2.345 81 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 81 E C -2.170 174.369 176.600 -0.103 0.000 1.117 81 E CA -1.859 54.471 56.400 -0.116 0.000 0.913 81 E CB 0.372 30.037 29.700 -0.058 0.000 1.057 81 E HN 0.268 nan 8.360 nan 0.000 0.432 82 P HA 0.006 nan 4.420 nan 0.000 0.276 82 P C -0.261 177.067 177.300 0.047 0.000 1.253 82 P CA -0.069 63.038 63.100 0.011 0.000 0.766 82 P CB 0.584 32.365 31.700 0.135 0.000 0.845 83 S N 2.637 118.371 115.700 0.058 0.000 2.645 83 S HA 0.128 4.598 4.470 -0.000 0.000 0.266 83 S C 1.403 176.060 174.600 0.095 0.000 1.258 83 S CA -0.404 57.838 58.200 0.070 0.000 0.990 83 S CB 0.884 64.131 63.200 0.079 0.000 0.967 83 S HN 0.439 nan 8.310 nan 0.000 0.556 84 Q N 0.465 120.314 119.800 0.083 0.000 2.170 84 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 84 Q C 1.260 177.320 176.000 0.100 0.000 0.976 84 Q CA 1.530 57.382 55.803 0.082 0.000 0.858 84 Q CB -0.084 28.692 28.738 0.064 0.000 0.907 84 Q HN 0.825 nan 8.270 nan 0.000 0.433 85 E N 0.061 120.335 120.200 0.122 0.000 2.437 85 E HA 0.053 4.403 4.350 -0.000 0.000 0.189 85 E C 0.284 177.023 176.600 0.231 0.000 1.054 85 E CA -0.035 56.457 56.400 0.154 0.000 0.874 85 E CB -0.139 29.658 29.700 0.162 0.000 1.011 85 E HN 0.369 nan 8.360 nan 0.000 0.474 86 I N 1.436 122.141 120.570 0.225 0.000 2.474 86 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 86 I C 0.728 177.008 176.117 0.270 0.000 1.048 86 I CA -0.228 61.253 61.300 0.301 0.000 1.383 86 I CB 0.971 39.126 38.000 0.258 0.000 1.412 86 I HN 0.028 nan 8.210 nan 0.000 0.531 87 G N 4.838 113.816 108.800 0.297 0.000 2.494 87 G HA2 0.534 4.494 3.960 -0.000 0.000 0.270 87 G HA3 0.534 4.494 3.960 -0.000 0.000 0.270 87 G C -0.414 174.609 174.900 0.205 0.000 1.423 87 G CA -0.206 44.986 45.100 0.152 0.000 1.055 87 G HN 0.863 nan 8.290 nan 0.000 0.536 88 A N -1.175 121.710 122.820 0.109 0.000 2.386 88 A HA 0.645 4.965 4.320 -0.000 0.000 0.248 88 A C -0.668 177.018 177.584 0.169 0.000 1.082 88 A CA -0.026 52.030 52.037 0.031 0.000 0.789 88 A CB -0.084 18.911 19.000 -0.008 0.000 1.025 88 A HN 1.195 nan 8.150 nan 0.000 0.490 89 Y N -2.272 118.105 120.300 0.128 0.000 2.597 89 Y HA 0.703 5.254 4.550 0.003 0.000 0.340 89 Y C -1.241 174.795 175.900 0.225 0.000 1.097 89 Y CA -1.956 56.236 58.100 0.153 0.000 1.037 89 Y CB 1.364 39.895 38.460 0.118 0.000 1.305 89 Y HN 0.555 nan 8.280 nan 0.000 0.463 90 F N 3.670 123.743 119.950 0.205 0.000 2.771 90 F HA 0.500 5.026 4.527 -0.003 0.000 0.365 90 F C -2.293 173.592 175.800 0.142 0.000 1.169 90 F CA -2.309 55.758 58.000 0.113 0.000 1.093 90 F CB 2.153 41.186 39.000 0.055 0.000 1.363 90 F HN 0.276 nan 8.300 nan 0.000 0.496 91 P HA -0.195 nan 4.420 nan 0.000 0.217 91 P C -1.633 175.544 177.300 -0.205 0.000 1.158 91 P CA 2.045 65.053 63.100 -0.153 0.000 0.887 91 P CB -0.644 30.964 31.700 -0.153 0.000 0.792 92 P HA -0.125 nan 4.420 nan 0.000 0.218 92 P C 1.666 179.009 177.300 0.072 0.000 1.149 92 P CA 1.274 64.260 63.100 -0.190 0.000 0.817 92 P CB -0.275 31.265 31.700 -0.266 0.000 0.785 93 R N 0.122 120.746 120.500 0.206 0.000 2.057 93 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 93 R C 1.629 178.046 176.300 0.194 0.000 1.136 93 R CA 1.659 57.927 56.100 0.280 0.000 0.952 93 R CB -0.927 29.578 30.300 0.342 0.000 0.848 93 R HN 0.173 nan 8.270 nan 0.000 0.430 94 D N -0.247 120.237 120.400 0.140 0.000 2.097 94 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 94 D C 1.747 178.087 176.300 0.067 0.000 0.989 94 D CA 1.250 55.303 54.000 0.087 0.000 0.827 94 D CB -0.255 40.589 40.800 0.074 0.000 0.966 94 D HN 0.136 nan 8.370 nan 0.000 0.456 95 S N -0.534 115.205 115.700 0.066 0.000 2.383 95 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 95 S C 1.964 176.629 174.600 0.107 0.000 1.030 95 S CA 0.914 59.149 58.200 0.059 0.000 1.002 95 S CB -0.291 62.931 63.200 0.036 0.000 0.829 95 S HN 0.294 nan 8.310 nan 0.000 0.467 96 Y N 1.751 122.057 120.300 0.009 0.000 2.243 96 Y HA 0.146 4.697 4.550 0.000 0.000 0.293 96 Y C 2.149 178.055 175.900 0.010 0.000 1.124 96 Y CA 1.640 59.749 58.100 0.014 0.000 1.159 96 Y CB -0.363 38.114 38.460 0.030 0.000 1.008 96 Y HN 0.361 nan 8.280 nan 0.000 0.527 97 E N -0.086 120.104 120.200 -0.017 0.000 2.204 97 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 97 E C 2.168 178.694 176.600 -0.124 0.000 0.989 97 E CA 1.203 57.534 56.400 -0.116 0.000 0.824 97 E CB -0.103 29.582 29.700 -0.025 0.000 0.756 97 E HN 0.532 nan 8.360 nan 0.000 0.477 98 I N 1.146 121.671 120.570 -0.075 0.000 2.252 98 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 98 I C 2.532 178.595 176.117 -0.091 0.000 1.102 98 I CA 0.856 62.115 61.300 -0.069 0.000 1.385 98 I CB -0.232 37.748 38.000 -0.034 0.000 1.064 98 I HN 0.055 nan 8.210 nan 0.000 0.414 99 A N 0.705 123.459 122.820 -0.109 0.000 2.015 99 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 99 A C 2.282 179.758 177.584 -0.180 0.000 1.163 99 A CA 1.178 53.145 52.037 -0.117 0.000 0.646 99 A CB -0.618 18.330 19.000 -0.086 0.000 0.806 99 A HN 0.358 nan 8.150 nan 0.000 0.448 100 L N -0.164 120.887 121.223 -0.286 0.000 2.005 100 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 100 L C 2.779 179.567 176.870 -0.137 0.000 1.072 100 L CA 1.617 56.295 54.840 -0.269 0.000 0.744 100 L CB -0.802 41.049 42.059 -0.346 0.000 0.895 100 L HN 0.440 nan 8.230 nan 0.000 0.433 101 V N -1.837 118.009 119.914 -0.113 0.000 2.332 101 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 101 V C 2.469 178.531 176.094 -0.054 0.000 1.055 101 V CA 1.604 63.861 62.300 -0.071 0.000 1.038 101 V CB -0.862 30.911 31.823 -0.084 0.000 0.651 101 V HN 0.389 nan 8.190 nan 0.000 0.450 102 R N 1.010 121.474 120.500 -0.059 0.000 2.096 102 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 102 R C 2.514 178.794 176.300 -0.032 0.000 1.127 102 R CA 1.551 57.627 56.100 -0.041 0.000 0.968 102 R CB -0.679 29.598 30.300 -0.039 0.000 0.861 102 R HN 0.648 nan 8.270 nan 0.000 0.440 103 A N 0.751 123.546 122.820 -0.043 0.000 2.014 103 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 103 A C 2.222 179.797 177.584 -0.014 0.000 1.163 103 A CA 1.275 53.295 52.037 -0.029 0.000 0.652 103 A CB -0.264 18.712 19.000 -0.040 0.000 0.808 103 A HN 0.371 nan 8.150 nan 0.000 0.449 104 A N -0.048 122.764 122.820 -0.014 0.000 1.874 104 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 104 A C 2.093 179.691 177.584 0.023 0.000 1.189 104 A CA 1.164 53.208 52.037 0.012 0.000 0.615 104 A CB -0.564 18.449 19.000 0.023 0.000 0.830 104 A HN 0.420 nan 8.150 nan 0.000 0.443 105 L N -0.312 120.918 121.223 0.011 0.000 2.042 105 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 105 L C 2.387 179.261 176.870 0.007 0.000 1.076 105 L CA 1.842 56.688 54.840 0.010 0.000 0.749 105 L CB -0.610 41.443 42.059 -0.010 0.000 0.893 105 L HN 0.419 nan 8.230 nan 0.000 0.432 106 D N 0.076 120.475 120.400 -0.000 0.000 2.218 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 106 D C 1.798 178.102 176.300 0.007 0.000 0.976 106 D CA 1.212 55.212 54.000 -0.001 0.000 0.853 106 D CB 0.208 41.005 40.800 -0.005 0.000 0.939 106 D HN 0.270 nan 8.370 nan 0.000 0.481 107 A N -1.236 121.592 122.820 0.013 0.000 2.308 107 A HA 0.523 4.843 4.320 -0.000 0.000 0.217 107 A C 1.790 179.389 177.584 0.026 0.000 1.216 107 A CA 0.721 52.769 52.037 0.018 0.000 0.864 107 A CB -0.291 18.720 19.000 0.019 0.000 0.902 107 A HN 0.351 nan 8.150 nan 0.000 0.499 108 G N -0.026 108.793 108.800 0.032 0.000 2.168 108 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.263 108 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.263 108 G C 0.258 175.199 174.900 0.068 0.000 0.977 108 G CA 0.817 45.945 45.100 0.046 0.000 0.659 108 G HN 0.607 nan 8.290 nan 0.000 0.533 109 K N 1.511 121.951 120.400 0.067 0.000 2.237 109 K HA 0.395 4.715 4.320 -0.000 0.000 0.270 109 K C -1.935 174.750 176.600 0.141 0.000 1.015 109 K CA -1.362 54.975 56.287 0.084 0.000 0.949 109 K CB 0.948 33.487 32.500 0.065 0.000 0.976 109 K HN 0.134 nan 8.250 nan 0.000 0.472 110 P HA 0.097 nan 4.420 nan 0.000 0.271 110 P C -0.698 176.807 177.300 0.342 0.000 1.218 110 P CA 0.278 63.575 63.100 0.329 0.000 0.780 110 P CB 0.639 32.475 31.700 0.227 0.000 0.901 111 I N 3.038 123.885 120.570 0.460 0.000 2.447 111 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 111 I C -0.597 175.804 176.117 0.472 0.000 1.023 111 I CA -0.797 60.740 61.300 0.396 0.000 1.083 111 I CB 1.640 39.848 38.000 0.346 0.000 1.245 111 I HN 0.204 nan 8.210 nan 0.000 0.434 112 F N 6.947 127.005 119.950 0.181 0.000 2.445 112 F HA 0.773 5.300 4.527 0.001 0.000 0.348 112 F C -0.412 175.363 175.800 -0.040 0.000 1.125 112 F CA -1.376 56.641 58.000 0.028 0.000 0.983 112 F CB 1.193 40.231 39.000 0.063 0.000 1.198 112 F HN 0.441 nan 8.300 nan 0.000 0.436 113 A N 7.407 130.149 122.820 -0.129 0.000 2.330 113 A HA 0.813 5.133 4.320 -0.000 0.000 0.327 113 A C -1.044 176.219 177.584 -0.536 0.000 1.155 113 A CA -0.608 51.263 52.037 -0.277 0.000 0.803 113 A CB 0.726 19.715 19.000 -0.017 0.000 1.208 113 A HN 0.698 nan 8.150 nan 0.000 0.477 114 I N 1.829 122.088 120.570 -0.518 0.000 2.433 114 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 114 I C 0.963 176.833 176.117 -0.413 0.000 1.001 114 I CA -0.366 60.608 61.300 -0.543 0.000 1.119 114 I CB 1.474 39.185 38.000 -0.481 0.000 1.289 114 I HN 1.107 nan 8.210 nan 0.000 0.438 115 C N 4.332 123.371 119.300 -0.434 0.000 5.589 115 C HA -0.362 4.098 4.460 -0.000 0.000 0.312 115 C C 2.922 177.793 174.990 -0.198 0.000 2.311 115 C CA 2.017 60.856 59.018 -0.299 0.000 2.092 115 C CB -1.272 26.306 27.740 -0.270 0.000 3.233 115 C HN 1.075 nan 8.230 nan 0.000 0.428 116 R N 1.710 122.148 120.500 -0.105 0.000 2.117 116 R HA -0.015 4.325 4.340 -0.000 0.000 0.243 116 R C 1.243 177.481 176.300 -0.103 0.000 1.143 116 R CA 2.082 58.143 56.100 -0.064 0.000 0.968 116 R CB -1.148 29.153 30.300 0.002 0.000 0.863 116 R HN 0.942 nan 8.270 nan 0.000 0.444 120 L N 0.952 122.095 121.223 -0.133 0.000 2.056 120 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 120 L C 1.927 178.703 176.870 -0.156 0.000 1.078 120 L CA 1.131 55.904 54.840 -0.113 0.000 0.749 120 L CB -0.001 42.013 42.059 -0.074 0.000 0.901 120 L HN 0.077 nan 8.230 nan 0.000 0.433 121 V N 0.503 120.297 119.914 -0.199 0.000 2.332 121 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 121 V C 2.431 178.280 176.094 -0.409 0.000 1.055 121 V CA 2.183 64.299 62.300 -0.307 0.000 1.038 121 V CB -0.971 30.595 31.823 -0.428 0.000 0.651 121 V HN 0.623 nan 8.190 nan 0.000 0.450 122 N N 0.307 118.761 118.700 -0.411 0.000 2.084 122 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 122 N C 1.779 177.133 175.510 -0.260 0.000 1.030 122 N CA 1.799 54.601 53.050 -0.413 0.000 0.849 122 N CB 0.013 38.301 38.487 -0.332 0.000 1.012 122 N HN 0.348 nan 8.380 nan 0.000 0.423 123 V N 1.600 121.388 119.914 -0.211 0.000 2.515 123 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 123 V C 2.520 178.570 176.094 -0.073 0.000 1.058 123 V CA 1.512 63.735 62.300 -0.128 0.000 1.064 123 V CB -0.770 31.000 31.823 -0.089 0.000 0.675 123 V HN 0.382 nan 8.190 nan 0.000 0.461 124 A N -0.412 122.349 122.820 -0.099 0.000 1.972 124 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 124 A C 1.804 179.359 177.584 -0.047 0.000 1.169 124 A CA 1.275 53.271 52.037 -0.069 0.000 0.635 124 A CB -0.254 18.692 19.000 -0.089 0.000 0.810 124 A HN 0.411 nan 8.150 nan 0.000 0.446 125 L N -1.095 120.094 121.223 -0.056 0.000 2.728 125 L HA 0.254 4.594 4.340 -0.000 0.000 0.235 125 L C 1.434 178.312 176.870 0.014 0.000 1.197 125 L CA 1.185 56.034 54.840 0.015 0.000 0.992 125 L CB -0.930 41.217 42.059 0.148 0.000 1.263 125 L HN 0.650 nan 8.230 nan 0.000 0.484 126 G N -0.620 108.172 108.800 -0.013 0.000 2.159 126 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.227 126 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.227 126 G C 0.681 175.568 174.900 -0.021 0.000 0.986 126 G CA -0.057 45.040 45.100 -0.004 0.000 0.651 126 G HN 0.545 nan 8.290 nan 0.000 0.523 127 G N -1.075 107.684 108.800 -0.068 0.000 2.588 127 G HA2 0.654 4.614 3.960 -0.000 0.000 0.281 127 G HA3 0.654 4.614 3.960 -0.000 0.000 0.281 127 G C -0.076 174.735 174.900 -0.148 0.000 1.236 127 G CA 0.725 45.759 45.100 -0.110 0.000 0.969 127 G HN 0.664 nan 8.290 nan 0.000 0.504 128 T N -0.713 113.714 114.554 -0.212 0.000 2.901 128 T HA 0.616 4.966 4.350 -0.000 0.000 0.293 128 T C -0.850 173.580 174.700 -0.450 0.000 1.084 128 T CA -0.263 61.639 62.100 -0.330 0.000 1.008 128 T CB 1.630 70.409 68.868 -0.149 0.000 1.170 128 T HN 0.812 nan 8.240 nan 0.000 0.509 129 L N -1.476 119.370 121.223 -0.628 0.000 2.479 129 L HA 0.721 5.061 4.340 -0.000 0.000 0.255 129 L C -1.596 175.147 176.870 -0.212 0.000 1.026 129 L CA -1.319 53.292 54.840 -0.382 0.000 0.842 129 L CB 0.720 42.529 42.059 -0.417 0.000 1.444 129 L HN 0.550 nan 8.230 nan 0.000 0.409 130 Y N 0.990 121.282 120.300 -0.012 0.000 2.393 130 Y HA 0.286 4.836 4.550 -0.000 0.000 0.338 130 Y C 1.444 177.372 175.900 0.048 0.000 1.029 130 Y CA 0.246 58.382 58.100 0.059 0.000 1.239 130 Y CB 1.400 39.932 38.460 0.121 0.000 1.170 130 Y HN 0.699 nan 8.280 nan 0.000 0.515 131 Q N 1.273 121.191 119.800 0.197 0.000 2.226 131 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 131 Q C -0.187 175.847 176.000 0.056 0.000 0.975 131 Q CA 1.370 57.253 55.803 0.132 0.000 0.866 131 Q CB 0.246 29.074 28.738 0.150 0.000 0.915 131 Q HN 0.701 nan 8.270 nan 0.000 0.440 132 D N -2.191 118.290 120.400 0.135 0.000 2.623 132 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 132 D C -0.186 176.243 176.300 0.214 0.000 1.241 132 D CA -0.522 53.559 54.000 0.136 0.000 0.788 132 D CB 0.897 41.849 40.800 0.252 0.000 1.413 132 D HN -0.075 nan 8.370 nan 0.000 0.429 133 I N 1.623 122.352 120.570 0.265 0.000 2.423 133 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 133 I C 1.629 177.809 176.117 0.105 0.000 1.151 133 I CA 1.862 63.332 61.300 0.283 0.000 1.421 133 I CB 0.024 38.226 38.000 0.337 0.000 1.079 133 I HN 0.498 nan 8.210 nan 0.000 0.431 134 S N -0.187 115.587 115.700 0.123 0.000 2.423 134 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 134 S C 1.741 176.378 174.600 0.061 0.000 1.014 134 S CA 0.930 59.178 58.200 0.080 0.000 0.965 134 S CB -0.458 62.798 63.200 0.094 0.000 0.785 134 S HN 0.628 nan 8.310 nan 0.000 0.495 135 Q N 0.779 120.636 119.800 0.095 0.000 2.451 135 Q HA 0.234 4.574 4.340 -0.000 0.000 0.206 135 Q C -0.214 175.838 176.000 0.087 0.000 0.947 135 Q CA 0.016 55.897 55.803 0.130 0.000 0.937 135 Q CB 0.062 28.936 28.738 0.227 0.000 1.025 135 Q HN 0.403 nan 8.270 nan 0.000 0.511 136 V N 2.031 121.859 119.914 -0.145 0.000 2.572 136 V HA -0.065 4.055 4.120 -0.000 0.000 0.291 136 V C 0.941 176.936 176.094 -0.164 0.000 1.039 136 V CA 0.137 62.196 62.300 -0.402 0.000 1.055 136 V CB 1.130 32.554 31.823 -0.665 0.000 0.969 136 V HN 0.235 nan 8.190 nan 0.000 0.482 137 E N 2.174 122.320 120.200 -0.089 0.000 2.033 137 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 137 E C 1.059 177.621 176.600 -0.062 0.000 1.011 137 E CA 1.794 58.175 56.400 -0.032 0.000 0.815 137 E CB -0.309 29.393 29.700 0.003 0.000 0.755 137 E HN 0.939 nan 8.360 nan 0.000 0.451 138 T N -0.361 114.132 114.554 -0.101 0.000 2.882 138 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 138 T C 0.161 174.794 174.700 -0.112 0.000 0.992 138 T CA -1.031 61.016 62.100 -0.089 0.000 1.076 138 T CB 1.401 70.219 68.868 -0.084 0.000 0.961 138 T HN -0.221 nan 8.240 nan 0.000 0.490 139 K N 1.772 122.128 120.400 -0.072 0.000 2.436 139 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 139 K C 0.396 176.955 176.600 -0.069 0.000 1.044 139 K CA -0.039 56.212 56.287 -0.060 0.000 1.028 139 K CB 0.333 32.816 32.500 -0.029 0.000 0.919 139 K HN 0.875 nan 8.250 nan 0.000 0.474 140 A N 4.601 127.374 122.820 -0.078 0.000 2.252 140 A HA 0.515 4.835 4.320 -0.000 0.000 0.305 140 A C 0.240 177.855 177.584 0.051 0.000 1.097 140 A CA -0.634 51.374 52.037 -0.047 0.000 0.849 140 A CB 0.467 19.383 19.000 -0.140 0.000 1.142 140 A HN 0.702 nan 8.150 nan 0.000 0.499 141 L N -0.466 120.821 121.223 0.106 0.000 2.567 141 L HA 0.328 4.668 4.340 -0.000 0.000 0.238 141 L C 0.924 177.824 176.870 0.050 0.000 1.168 141 L CA -0.491 54.369 54.840 0.033 0.000 0.817 141 L CB 0.284 42.313 42.059 -0.050 0.000 1.409 141 L HN 0.837 nan 8.230 nan 0.000 0.502 142 Q N -0.184 119.593 119.800 -0.040 0.000 2.313 142 Q HA 0.033 4.373 4.340 -0.000 0.000 0.266 142 Q C -0.230 175.669 176.000 -0.168 0.000 0.989 142 Q CA 0.131 55.922 55.803 -0.020 0.000 0.890 142 Q CB 0.451 29.181 28.738 -0.013 0.000 1.200 142 Q HN 0.500 nan 8.270 nan 0.000 0.396 143 H N 3.699 122.816 119.070 0.080 0.000 3.233 143 H HA 0.139 4.695 4.556 -0.000 0.000 0.263 143 H C -0.759 174.494 175.328 -0.126 0.000 1.168 143 H CA -0.007 56.024 56.048 -0.028 0.000 1.159 143 H CB 1.102 30.645 29.762 -0.364 0.000 1.593 143 H HN 0.385 nan 8.280 nan 0.000 0.580 144 L N 3.634 124.871 121.223 0.024 0.000 2.502 144 L HA 0.206 4.546 4.340 -0.000 0.000 0.247 144 L C 0.479 177.354 176.870 0.009 0.000 1.180 144 L CA -0.593 54.258 54.840 0.018 0.000 0.956 144 L CB 0.672 42.745 42.059 0.022 0.000 1.282 144 L HN 0.133 nan 8.230 nan 0.000 0.470 145 Q N 1.418 121.217 119.800 -0.002 0.000 2.428 145 Q HA 0.127 4.467 4.340 -0.000 0.000 0.276 145 Q C -0.141 175.847 176.000 -0.020 0.000 1.059 145 Q CA 0.202 55.992 55.803 -0.022 0.000 0.923 145 Q CB 0.816 29.525 28.738 -0.048 0.000 1.283 145 Q HN 0.560 nan 8.270 nan 0.000 0.447 146 R N 1.081 121.568 120.500 -0.021 0.000 2.365 146 R HA 0.196 4.536 4.340 -0.000 0.000 0.223 146 R C -0.143 176.143 176.300 -0.023 0.000 0.899 146 R CA -0.069 56.019 56.100 -0.019 0.000 1.059 146 R CB 0.729 31.021 30.300 -0.014 0.000 1.086 146 R HN 0.463 nan 8.270 nan 0.000 0.522 147 V N 2.429 122.327 119.914 -0.028 0.000 2.811 147 V HA -0.061 4.059 4.120 -0.000 0.000 0.302 147 V C 0.741 176.816 176.094 -0.032 0.000 1.063 147 V CA -0.583 61.699 62.300 -0.030 0.000 1.088 147 V CB 0.784 32.586 31.823 -0.036 0.000 0.982 147 V HN 0.239 nan 8.190 nan 0.000 0.485 148 D N 3.558 123.940 120.400 -0.030 0.000 2.752 148 D HA -0.136 4.504 4.640 -0.000 0.000 0.225 148 D C 1.487 177.767 176.300 -0.033 0.000 1.104 148 D CA 0.687 54.668 54.000 -0.031 0.000 0.832 148 D CB 0.768 41.550 40.800 -0.030 0.000 1.161 148 D HN 0.913 nan 8.370 nan 0.000 0.505 149 E N 2.708 122.886 120.200 -0.036 0.000 2.284 149 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 149 E C 1.100 177.689 176.600 -0.018 0.000 1.008 149 E CA 1.243 57.621 56.400 -0.036 0.000 0.829 149 E CB -0.173 29.496 29.700 -0.052 0.000 0.744 149 E HN 0.650 nan 8.360 nan 0.000 0.491 150 Q N 0.346 120.131 119.800 -0.025 0.000 2.389 150 Q HA 0.181 4.521 4.340 -0.000 0.000 0.204 150 Q C 0.581 176.575 176.000 -0.010 0.000 0.944 150 Q CA 0.225 56.016 55.803 -0.019 0.000 0.908 150 Q CB 0.267 28.977 28.738 -0.046 0.000 1.002 150 Q HN 0.307 nan 8.270 nan 0.000 0.493 151 L N 0.557 121.768 121.223 -0.020 0.000 2.357 151 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 151 L C 0.669 177.515 176.870 -0.040 0.000 1.080 151 L CA -0.919 53.906 54.840 -0.026 0.000 0.803 151 L CB 0.866 42.906 42.059 -0.031 0.000 1.174 151 L HN 0.024 nan 8.230 nan 0.000 0.443 152 G N 0.175 108.945 108.800 -0.050 0.000 2.483 152 G HA2 0.337 4.297 3.960 -0.000 0.000 0.248 152 G HA3 0.337 4.297 3.960 -0.000 0.000 0.248 152 G C 0.584 175.419 174.900 -0.108 0.000 1.248 152 G CA 0.168 45.210 45.100 -0.097 0.000 0.838 152 G HN 0.788 nan 8.290 nan 0.000 0.566 153 S N 0.101 115.693 115.700 -0.180 0.000 2.830 153 S HA 0.147 4.617 4.470 -0.000 0.000 0.249 153 S C 0.477 175.025 174.600 -0.087 0.000 1.084 153 S CA 0.294 58.409 58.200 -0.141 0.000 0.852 153 S CB 0.068 63.174 63.200 -0.157 0.000 0.802 153 S HN 0.921 nan 8.310 nan 0.000 0.481 154 H N 2.165 121.200 119.070 -0.059 0.000 2.524 154 H HA 0.717 5.272 4.556 -0.000 0.000 0.353 154 H C -0.267 175.020 175.328 -0.068 0.000 1.136 154 H CA -0.584 55.425 56.048 -0.065 0.000 1.193 154 H CB 0.451 30.159 29.762 -0.090 0.000 1.558 154 H HN 0.150 nan 8.280 nan 0.000 0.515 155 T N 1.677 116.309 114.554 0.130 0.000 2.869 155 T HA 0.470 4.820 4.350 -0.000 0.000 0.295 155 T C 0.451 175.171 174.700 0.033 0.000 0.987 155 T CA -0.809 61.323 62.100 0.053 0.000 1.109 155 T CB -0.155 68.726 68.868 0.021 0.000 0.932 155 T HN 0.749 nan 8.240 nan 0.000 0.518 156 I N -0.252 120.317 120.570 -0.002 0.000 2.603 156 I HA 0.609 4.779 4.170 -0.000 0.000 0.300 156 I C -0.819 175.297 176.117 -0.001 0.000 1.017 156 I CA -1.146 60.147 61.300 -0.013 0.000 1.098 156 I CB 1.945 39.917 38.000 -0.046 0.000 1.279 156 I HN 0.441 nan 8.210 nan 0.000 0.437 157 D N 6.526 126.934 120.400 0.013 0.000 2.198 157 D HA 0.531 5.171 4.640 -0.000 0.000 0.245 157 D C -0.370 175.952 176.300 0.036 0.000 1.079 157 D CA 0.037 54.050 54.000 0.021 0.000 0.854 157 D CB 2.701 43.511 40.800 0.018 0.000 1.148 157 D HN 0.441 nan 8.370 nan 0.000 0.456 158 I N 1.001 121.595 120.570 0.041 0.000 2.530 158 I HA 0.135 4.305 4.170 -0.000 0.000 0.297 158 I C 0.559 176.704 176.117 0.047 0.000 1.011 158 I CA -0.844 60.490 61.300 0.056 0.000 1.107 158 I CB 2.196 40.241 38.000 0.075 0.000 1.285 158 I HN 0.190 nan 8.210 nan 0.000 0.436 159 E N 7.075 127.303 120.200 0.047 0.000 2.217 159 E HA 0.141 4.491 4.350 -0.000 0.000 0.279 159 E C -1.786 174.835 176.600 0.035 0.000 1.068 159 E CA -1.549 54.872 56.400 0.036 0.000 0.882 159 E CB 1.044 30.763 29.700 0.033 0.000 1.039 159 E HN 0.293 nan 8.360 nan 0.000 0.418 160 P HA -0.216 nan 4.420 nan 0.000 0.217 160 P C 0.912 178.223 177.300 0.020 0.000 1.151 160 P CA 1.578 64.692 63.100 0.024 0.000 0.849 160 P CB 0.095 31.806 31.700 0.018 0.000 0.787 161 T N -4.571 109.994 114.554 0.018 0.000 3.169 161 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 161 T C 0.771 175.481 174.700 0.016 0.000 1.111 161 T CA -0.166 61.942 62.100 0.015 0.000 1.010 161 T CB -0.743 68.132 68.868 0.012 0.000 0.984 161 T HN 0.147 nan 8.240 nan 0.000 0.537 162 S N 0.310 116.023 115.700 0.022 0.000 2.707 162 S HA 0.401 4.871 4.470 -0.000 0.000 0.276 162 S C 1.047 175.665 174.600 0.030 0.000 1.179 162 S CA -0.864 57.348 58.200 0.021 0.000 0.992 162 S CB 1.298 64.512 63.200 0.024 0.000 1.030 162 S HN 0.057 nan 8.310 nan 0.000 0.554 163 E N -0.181 120.034 120.200 0.025 0.000 2.110 163 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 163 E C 1.784 178.472 176.600 0.147 0.000 0.988 163 E CA 0.685 57.130 56.400 0.076 0.000 0.804 163 E CB -0.512 29.197 29.700 0.015 0.000 0.745 163 E HN 0.609 nan 8.360 nan 0.000 0.458 164 L N 1.034 122.329 121.223 0.120 0.000 2.046 164 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 164 L C 2.179 179.181 176.870 0.221 0.000 1.077 164 L CA 1.992 56.958 54.840 0.210 0.000 0.747 164 L CB -0.844 41.303 42.059 0.147 0.000 0.896 164 L HN 0.032 nan 8.230 nan 0.000 0.432 165 A N -0.794 122.097 122.820 0.118 0.000 2.024 165 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 165 A C 2.227 179.820 177.584 0.016 0.000 1.164 165 A CA 1.815 53.900 52.037 0.080 0.000 0.643 165 A CB -0.557 18.470 19.000 0.045 0.000 0.806 165 A HN 0.564 nan 8.150 nan 0.000 0.451 166 K N -1.510 118.844 120.400 -0.078 0.000 2.283 166 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 166 K C 1.137 177.471 176.600 -0.443 0.000 1.048 166 K CA 1.564 57.671 56.287 -0.299 0.000 0.948 166 K CB -0.150 32.072 32.500 -0.463 0.000 0.742 166 K HN 0.795 nan 8.250 nan 0.000 0.458 167 H N -2.537 116.598 119.070 0.108 0.000 3.205 167 H HA 0.199 4.755 4.556 0.000 0.000 0.252 167 H C -0.292 175.027 175.328 -0.014 0.000 1.015 167 H CA -0.153 55.938 56.048 0.071 0.000 1.192 167 H CB 0.538 30.378 29.762 0.129 0.000 1.474 167 H HN 0.010 nan 8.280 nan 0.000 0.484 168 H N 1.535 120.707 119.070 0.170 0.000 2.529 168 H HA 0.288 4.844 4.556 0.000 0.000 0.348 168 H C -2.465 172.902 175.328 0.065 0.000 1.079 168 H CA -2.215 53.906 56.048 0.122 0.000 1.198 168 H CB 1.879 31.728 29.762 0.145 0.000 1.521 168 H HN 0.083 nan 8.280 nan 0.000 0.514 169 P HA 0.051 nan 4.420 nan 0.000 0.277 169 P C -0.232 177.114 177.300 0.076 0.000 1.240 169 P CA -0.552 62.592 63.100 0.072 0.000 0.798 169 P CB 1.257 32.979 31.700 0.036 0.000 0.979 170 N N 2.447 121.179 118.700 0.053 0.000 2.441 170 N HA -0.052 4.688 4.740 -0.000 0.000 0.251 170 N C 0.318 175.845 175.510 0.029 0.000 1.242 170 N CA 0.647 53.722 53.050 0.041 0.000 0.898 170 N CB -0.159 38.346 38.487 0.030 0.000 1.100 170 N HN 0.251 nan 8.380 nan 0.000 0.443 171 K N -1.243 119.170 120.400 0.020 0.000 3.291 171 K HA -0.217 4.103 4.320 -0.000 0.000 0.290 171 K C -0.689 175.914 176.600 0.005 0.000 1.235 171 K CA 0.450 56.743 56.287 0.010 0.000 0.848 171 K CB -1.693 30.813 32.500 0.010 0.000 1.295 171 K HN 0.707 nan 8.250 nan 0.000 0.497 172 K N 1.234 121.637 120.400 0.005 0.000 2.326 172 K HA 0.274 4.594 4.320 -0.000 0.000 0.275 172 K C 0.077 176.645 176.600 -0.053 0.000 1.018 172 K CA -0.224 56.063 56.287 -0.000 0.000 0.962 172 K CB 0.472 33.010 32.500 0.063 0.000 0.953 172 K HN 0.222 nan 8.250 nan 0.000 0.475 173 L N 4.468 125.661 121.223 -0.049 0.000 2.313 173 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 173 L C -0.441 176.332 176.870 -0.162 0.000 1.092 173 L CA -0.658 54.137 54.840 -0.075 0.000 0.831 173 L CB 1.154 43.184 42.059 -0.048 0.000 1.159 173 L HN 0.400 nan 8.230 nan 0.000 0.442 174 V N 3.486 123.254 119.914 -0.245 0.000 3.001 174 V HA 0.408 4.528 4.120 -0.000 0.000 0.314 174 V C -0.345 175.537 176.094 -0.354 0.000 1.099 174 V CA -0.855 61.178 62.300 -0.445 0.000 0.989 174 V CB 2.479 33.761 31.823 -0.901 0.000 1.040 174 V HN 0.904 nan 8.190 nan 0.000 0.434 175 N N 1.752 120.335 118.700 -0.196 0.000 2.413 175 N HA 0.487 5.227 4.740 -0.000 0.000 0.266 175 N C -0.701 174.773 175.510 -0.061 0.000 1.238 175 N CA -0.420 52.562 53.050 -0.114 0.000 0.972 175 N CB 1.633 40.148 38.487 0.046 0.000 1.210 175 N HN 0.495 nan 8.380 nan 0.000 0.547 176 S N -0.840 114.853 115.700 -0.011 0.000 2.603 176 S HA 0.526 4.996 4.470 -0.000 0.000 0.274 176 S C -1.504 173.219 174.600 0.205 0.000 1.168 176 S CA -0.762 57.568 58.200 0.218 0.000 0.963 176 S CB -0.133 63.171 63.200 0.173 0.000 1.078 176 S HN 0.497 nan 8.310 nan 0.000 0.477 177 L N 6.195 127.616 121.223 0.330 0.000 2.574 177 L HA 0.462 4.802 4.340 -0.000 0.000 0.258 177 L C -0.668 176.368 176.870 0.277 0.000 1.520 177 L CA -0.490 54.447 54.840 0.161 0.000 0.775 177 L CB 0.228 42.243 42.059 -0.072 0.000 1.028 177 L HN 0.889 nan 8.230 nan 0.000 0.516 178 H N -3.459 115.677 119.070 0.111 0.000 3.017 178 H HA 0.503 5.059 4.556 -0.000 0.000 0.346 178 H C -0.172 175.168 175.328 0.020 0.000 1.286 178 H CA -0.932 55.148 56.048 0.053 0.000 1.120 178 H CB 1.260 30.989 29.762 -0.055 0.000 1.860 178 H HN 0.220 nan 8.280 nan 0.000 0.542 179 H N -0.269 118.696 119.070 -0.176 0.000 3.398 179 H HA 0.333 4.889 4.556 0.000 0.000 0.260 179 H C -0.820 174.408 175.328 -0.166 0.000 1.189 179 H CA -0.287 55.647 56.048 -0.190 0.000 1.145 179 H CB 0.757 30.506 29.762 -0.021 0.000 1.599 179 H HN 0.636 nan 8.280 nan 0.000 0.615 180 Q N 0.532 119.963 119.800 -0.615 0.000 2.351 180 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 180 Q C -1.395 174.362 176.000 -0.405 0.000 1.077 180 Q CA -0.880 54.678 55.803 -0.408 0.000 0.843 180 Q CB 2.676 31.234 28.738 -0.299 0.000 1.367 180 Q HN 0.052 nan 8.270 nan 0.000 0.449 181 F N -0.240 119.734 119.950 0.040 0.000 2.629 181 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 181 F C -0.040 175.792 175.800 0.053 0.000 1.081 181 F CA -0.980 57.049 58.000 0.048 0.000 0.954 181 F CB 0.938 39.941 39.000 0.006 0.000 1.337 181 F HN 0.325 nan 8.300 nan 0.000 0.474 182 I N 1.994 122.689 120.570 0.210 0.000 2.533 182 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 182 I C 0.714 176.917 176.117 0.144 0.000 1.109 182 I CA 0.238 61.575 61.300 0.061 0.000 1.412 182 I CB 1.481 39.479 38.000 -0.004 0.000 1.396 182 I HN 0.690 nan 8.210 nan 0.000 0.543 183 K N 6.893 127.274 120.400 -0.032 0.000 2.315 183 K HA 0.113 4.433 4.320 -0.000 0.000 0.215 183 K C 0.630 177.179 176.600 -0.084 0.000 1.047 183 K CA 0.362 56.551 56.287 -0.164 0.000 1.020 183 K CB 0.064 32.254 32.500 -0.517 0.000 1.211 183 K HN 0.271 nan 8.250 nan 0.000 0.462 184 K N 1.987 122.311 120.400 -0.127 0.000 2.248 184 K HA 0.135 4.455 4.320 -0.000 0.000 0.281 184 K C -0.927 175.635 176.600 -0.063 0.000 1.054 184 K CA -0.485 55.759 56.287 -0.072 0.000 0.903 184 K CB 0.757 33.215 32.500 -0.069 0.000 1.077 184 K HN 0.286 nan 8.250 nan 0.000 0.474 185 L N 3.631 124.837 121.223 -0.027 0.000 2.453 185 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 185 L C -0.084 176.792 176.870 0.010 0.000 1.182 185 L CA 0.496 55.327 54.840 -0.016 0.000 0.858 185 L CB 0.652 42.728 42.059 0.030 0.000 1.120 185 L HN 0.759 nan 8.230 nan 0.000 0.474 186 A N 6.190 129.014 122.820 0.006 0.000 2.366 186 A HA 0.575 4.895 4.320 -0.000 0.000 0.249 186 A C -2.339 175.379 177.584 0.224 0.000 1.084 186 A CA -1.122 50.966 52.037 0.084 0.000 0.794 186 A CB -0.635 18.389 19.000 0.041 0.000 1.034 186 A HN 0.701 nan 8.150 nan 0.000 0.491 187 P HA 0.301 nan 4.420 nan 0.000 0.271 187 P C 0.164 177.488 177.300 0.040 0.000 1.218 187 P CA 0.566 63.719 63.100 0.088 0.000 0.780 187 P CB 1.034 32.755 31.700 0.034 0.000 0.901 188 S N -1.290 114.353 115.700 -0.094 0.000 3.091 188 S HA -0.148 4.322 4.470 -0.000 0.000 0.275 188 S C -0.201 174.030 174.600 -0.615 0.000 1.306 188 S CA 0.738 58.734 58.200 -0.340 0.000 1.083 188 S CB -2.186 60.736 63.200 -0.463 0.000 1.313 188 S HN 0.378 nan 8.310 nan 0.000 0.673 189 F N 0.536 120.472 119.950 -0.023 0.000 2.593 189 F HA 0.803 5.330 4.527 0.001 0.000 0.320 189 F C 0.014 175.816 175.800 0.004 0.000 1.060 189 F CA -0.905 57.094 58.000 -0.003 0.000 0.940 189 F CB 1.510 40.505 39.000 -0.007 0.000 1.268 189 F HN -0.154 nan 8.300 nan 0.000 0.475 190 K N 0.642 121.169 120.400 0.212 0.000 2.464 190 K HA 0.616 4.936 4.320 -0.000 0.000 0.253 190 K C -1.743 174.922 176.600 0.108 0.000 0.933 190 K CA -0.734 55.621 56.287 0.114 0.000 0.801 190 K CB 2.204 34.739 32.500 0.060 0.000 1.271 190 K HN 0.448 nan 8.250 nan 0.000 0.430 191 V N 3.880 123.839 119.914 0.075 0.000 2.488 191 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 191 V C -0.031 176.093 176.094 0.050 0.000 1.046 191 V CA 0.649 62.985 62.300 0.060 0.000 0.986 191 V CB 1.137 32.990 31.823 0.050 0.000 0.989 191 V HN 0.957 nan 8.190 nan 0.000 0.475 192 T N 5.786 120.368 114.554 0.046 0.000 3.014 192 T HA 0.531 4.881 4.350 -0.000 0.000 0.250 192 T C 0.257 174.998 174.700 0.068 0.000 1.060 192 T CA 0.754 62.882 62.100 0.045 0.000 1.040 192 T CB 0.365 69.247 68.868 0.024 0.000 0.971 192 T HN 1.035 nan 8.240 nan 0.000 0.497 193 A N 1.007 123.878 122.820 0.086 0.000 2.574 193 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 193 A C -1.115 176.531 177.584 0.103 0.000 1.062 193 A CA -0.892 51.211 52.037 0.110 0.000 0.686 193 A CB 1.592 20.705 19.000 0.189 0.000 1.285 193 A HN 0.241 nan 8.150 nan 0.000 0.403 194 R N -0.132 120.414 120.500 0.077 0.000 2.707 194 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 194 R C -0.591 175.727 176.300 0.030 0.000 1.011 194 R CA -0.516 55.619 56.100 0.058 0.000 0.893 194 R CB 2.366 32.687 30.300 0.034 0.000 1.233 194 R HN 0.876 nan 8.270 nan 0.000 0.464 195 T N -1.376 113.184 114.554 0.009 0.000 2.881 195 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 195 T C 1.366 176.051 174.700 -0.025 0.000 0.982 195 T CA -0.319 61.748 62.100 -0.054 0.000 0.989 195 T CB 1.511 70.282 68.868 -0.162 0.000 1.058 195 T HN 0.646 nan 8.240 nan 0.000 0.529 196 A N 0.977 123.779 122.820 -0.030 0.000 2.084 196 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 196 A C 1.765 179.338 177.584 -0.018 0.000 1.161 196 A CA 1.900 53.927 52.037 -0.017 0.000 0.653 196 A CB -1.117 17.875 19.000 -0.014 0.000 0.802 196 A HN 0.965 nan 8.150 nan 0.000 0.457 197 D N -1.997 118.393 120.400 -0.017 0.000 2.349 197 D HA 0.370 5.010 4.640 -0.000 0.000 0.224 197 D C 1.011 177.274 176.300 -0.061 0.000 1.029 197 D CA 0.863 54.843 54.000 -0.033 0.000 0.879 197 D CB -0.662 40.127 40.800 -0.019 0.000 0.906 197 D HN 1.002 nan 8.370 nan 0.000 0.528 201 E N 3.207 123.499 120.200 0.153 0.000 2.434 201 E HA 0.428 4.778 4.350 -0.000 0.000 0.207 201 E C 0.146 176.860 176.600 0.190 0.000 0.929 201 E CA 0.249 56.797 56.400 0.247 0.000 1.001 201 E CB 1.726 31.658 29.700 0.386 0.000 1.016 201 E HN 0.615 nan 8.360 nan 0.000 0.502 202 A N 0.824 123.713 122.820 0.114 0.000 2.459 202 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 202 A C -1.010 176.563 177.584 -0.019 0.000 1.039 202 A CA -0.490 51.547 52.037 -0.001 0.000 0.698 202 A CB 1.709 20.761 19.000 0.086 0.000 1.261 202 A HN -0.068 nan 8.150 nan 0.000 0.405 203 V N 2.309 122.175 119.914 -0.080 0.000 2.588 203 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 203 V C -0.190 175.890 176.094 -0.024 0.000 1.042 203 V CA -0.378 61.926 62.300 0.007 0.000 0.877 203 V CB 1.780 33.634 31.823 0.051 0.000 0.996 203 V HN 1.013 nan 8.190 nan 0.000 0.425 204 E N 1.713 121.966 120.200 0.087 0.000 2.320 204 E HA 0.654 5.004 4.350 -0.000 0.000 0.264 204 E C 0.017 176.786 176.600 0.281 0.000 0.923 204 E CA -0.711 55.717 56.400 0.047 0.000 0.796 204 E CB 2.324 31.981 29.700 -0.071 0.000 1.262 204 E HN 0.807 nan 8.360 nan 0.000 0.428 205 G N 0.291 109.213 108.800 0.204 0.000 2.562 205 G HA2 0.251 4.211 3.960 -0.000 0.000 0.275 205 G HA3 0.251 4.211 3.960 -0.000 0.000 0.275 205 G C -0.766 174.080 174.900 -0.089 0.000 1.196 205 G CA 0.003 45.114 45.100 0.019 0.000 0.908 205 G HN 0.465 nan 8.290 nan 0.000 0.524 206 D N -0.391 119.885 120.400 -0.206 0.000 2.470 206 D HA 0.106 4.746 4.640 -0.000 0.000 0.233 206 D C -0.151 176.049 176.300 -0.167 0.000 1.372 206 D CA -0.475 53.442 54.000 -0.138 0.000 0.994 206 D CB 0.005 40.744 40.800 -0.101 0.000 1.377 206 D HN 0.641 nan 8.370 nan 0.000 0.586 207 N N 2.203 120.836 118.700 -0.112 0.000 2.780 207 N HA -0.226 4.514 4.740 -0.000 0.000 0.247 207 N C -0.793 174.639 175.510 -0.130 0.000 1.076 207 N CA 0.383 53.373 53.050 -0.099 0.000 0.688 207 N CB -0.864 37.570 38.487 -0.088 0.000 0.957 207 N HN 0.255 nan 8.380 nan 0.000 0.551 208 L N -2.572 118.571 121.223 -0.134 0.000 2.370 208 L HA 0.669 5.009 4.340 -0.000 0.000 0.266 208 L C -1.291 175.546 176.870 -0.055 0.000 1.002 208 L CA -1.942 52.816 54.840 -0.136 0.000 0.818 208 L CB -0.320 41.597 42.059 -0.236 0.000 1.325 208 L HN -0.211 nan 8.230 nan 0.000 0.418 209 P HA -0.041 nan 4.420 nan 0.000 0.226 209 P C -0.125 177.200 177.300 0.043 0.000 1.146 209 P CA 0.693 63.795 63.100 0.003 0.000 0.773 209 P CB 0.393 32.092 31.700 -0.002 0.000 0.772 210 S N -1.040 114.695 115.700 0.058 0.000 2.599 210 S HA 0.337 4.807 4.470 -0.000 0.000 0.294 210 S C -1.372 173.352 174.600 0.206 0.000 1.094 210 S CA -0.685 57.598 58.200 0.138 0.000 0.931 210 S CB 1.146 64.432 63.200 0.143 0.000 1.093 210 S HN 0.162 nan 8.310 nan 0.000 0.488 211 W N 3.580 124.924 121.300 0.073 0.000 2.356 211 W HA 0.468 5.127 4.660 -0.000 0.000 0.311 211 W C -1.288 175.324 176.519 0.155 0.000 1.328 211 W CA 0.018 57.409 57.345 0.076 0.000 1.251 211 W CB 0.125 29.605 29.460 0.034 0.000 1.280 211 W HN 0.604 nan 8.180 nan 0.000 0.524 212 Y N 8.351 128.359 120.300 -0.487 0.000 2.373 212 Y HA 0.561 5.111 4.550 -0.000 0.000 0.336 212 Y C -1.999 173.509 175.900 -0.653 0.000 0.979 212 Y CA -1.719 56.121 58.100 -0.433 0.000 1.080 212 Y CB 1.149 39.565 38.460 -0.073 0.000 1.190 212 Y HN 0.381 nan 8.280 nan 0.000 0.446 213 L N 6.060 126.439 121.223 -1.408 0.000 2.406 213 L HA 0.876 5.216 4.340 -0.000 0.000 0.272 213 L C -0.875 175.407 176.870 -0.979 0.000 0.980 213 L CA -0.288 53.860 54.840 -1.153 0.000 0.831 213 L CB 1.867 43.382 42.059 -0.906 0.000 1.253 213 L HN 0.799 nan 8.230 nan 0.000 0.406 214 G N 4.822 113.050 108.800 -0.953 0.000 2.574 214 G HA2 0.586 4.546 3.960 -0.000 0.000 0.306 214 G HA3 0.586 4.546 3.960 -0.000 0.000 0.306 214 G C -1.150 173.494 174.900 -0.426 0.000 1.334 214 G CA -0.358 44.424 45.100 -0.530 0.000 0.954 214 G HN 0.838 nan 8.290 nan 0.000 0.500 215 V N 1.324 120.917 119.914 -0.534 0.000 2.513 215 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 215 V C 0.855 176.527 176.094 -0.704 0.000 1.035 215 V CA -0.874 60.903 62.300 -0.871 0.000 0.889 215 V CB 1.978 32.826 31.823 -1.625 0.000 0.988 215 V HN 0.602 nan 8.190 nan 0.000 0.440 216 Q N 3.188 122.717 119.800 -0.452 0.000 2.378 216 Q HA 0.156 4.496 4.340 -0.000 0.000 0.205 216 Q C 0.479 176.417 176.000 -0.103 0.000 0.954 216 Q CA 1.040 56.691 55.803 -0.254 0.000 0.901 216 Q CB -0.041 28.619 28.738 -0.130 0.000 0.981 216 Q HN 0.900 nan 8.270 nan 0.000 0.483 217 W N -1.303 119.982 121.300 -0.024 0.000 2.169 217 W HA 0.481 5.141 4.660 -0.000 0.000 0.447 217 W C -0.218 176.318 176.519 0.028 0.000 1.829 217 W CA -0.735 56.665 57.345 0.092 0.000 2.025 217 W CB 0.130 29.664 29.460 0.123 0.000 1.542 217 W HN -0.147 nan 8.180 nan 0.000 0.727 218 H N 1.978 121.255 119.070 0.345 0.000 2.632 218 H HA 0.142 4.698 4.556 -0.000 0.000 0.258 218 H C -1.625 173.906 175.328 0.337 0.000 1.278 218 H CA -1.437 54.737 56.048 0.210 0.000 1.352 218 H CB 1.062 30.914 29.762 0.150 0.000 1.418 218 H HN 0.181 nan 8.280 nan 0.000 0.513 219 P HA -0.158 nan 4.420 nan 0.000 0.221 219 P C 0.878 178.559 177.300 0.635 0.000 1.150 219 P CA 0.939 64.395 63.100 0.594 0.000 0.800 219 P CB 0.483 32.505 31.700 0.537 0.000 0.787 220 E N -0.098 120.411 120.200 0.516 0.000 2.267 220 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 220 E C 1.257 178.001 176.600 0.239 0.000 0.998 220 E CA 0.666 57.256 56.400 0.318 0.000 0.830 220 E CB -1.124 28.428 29.700 -0.247 0.000 0.751 220 E HN 0.311 nan 8.360 nan 0.000 0.491 224 Q N 1.428 120.651 119.800 -0.963 0.000 2.561 224 Q HA 0.144 4.484 4.340 -0.000 0.000 0.217 224 Q C 1.175 177.042 176.000 -0.222 0.000 0.980 224 Q CA 1.673 57.094 55.803 -0.636 0.000 0.927 224 Q CB -0.213 28.093 28.738 -0.720 0.000 0.980 224 Q HN 0.598 nan 8.270 nan 0.000 0.525 225 T N -1.788 112.692 114.554 -0.124 0.000 3.412 225 T HA 0.073 4.423 4.350 -0.000 0.000 0.305 225 T C -1.380 173.324 174.700 0.007 0.000 0.892 225 T CA -0.264 61.806 62.100 -0.049 0.000 0.936 225 T CB 0.252 69.080 68.868 -0.067 0.000 1.202 225 T HN 0.135 nan 8.240 nan 0.000 0.621 226 D N 1.078 121.511 120.400 0.055 0.000 2.364 226 D HA 0.440 5.080 4.640 -0.000 0.000 0.251 226 D C -1.986 174.391 176.300 0.127 0.000 1.282 226 D CA -1.812 52.239 54.000 0.084 0.000 0.927 226 D CB 1.822 42.688 40.800 0.110 0.000 1.267 226 D HN -0.041 nan 8.370 nan 0.000 0.531 227 P HA -0.206 nan 4.420 nan 0.000 0.218 227 P C 0.795 178.152 177.300 0.096 0.000 1.150 227 P CA 1.211 64.374 63.100 0.104 0.000 0.841 227 P CB 0.294 32.033 31.700 0.064 0.000 0.784 228 E N -0.870 119.352 120.200 0.035 0.000 2.077 228 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 228 E C 2.058 178.676 176.600 0.029 0.000 0.989 228 E CA 1.246 57.599 56.400 -0.077 0.000 0.800 228 E CB -0.618 28.905 29.700 -0.295 0.000 0.746 228 E HN 0.241 nan 8.360 nan 0.000 0.452 229 S N 1.073 116.901 115.700 0.213 0.000 2.368 229 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 229 S C 1.982 176.862 174.600 0.466 0.000 1.030 229 S CA 1.286 59.760 58.200 0.457 0.000 0.999 229 S CB -0.192 63.318 63.200 0.517 0.000 0.844 229 S HN 0.329 nan 8.310 nan 0.000 0.459 230 E N 0.870 121.310 120.200 0.400 0.000 2.160 230 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 230 E C 1.820 178.562 176.600 0.237 0.000 0.991 230 E CA 0.959 57.572 56.400 0.355 0.000 0.810 230 E CB -0.022 29.841 29.700 0.272 0.000 0.742 230 E HN 0.321 nan 8.360 nan 0.000 0.466 231 Q N 0.142 120.027 119.800 0.141 0.000 2.291 231 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 231 Q C 2.290 178.169 176.000 -0.203 0.000 0.976 231 Q CA 0.781 56.595 55.803 0.017 0.000 0.875 231 Q CB -0.087 28.701 28.738 0.084 0.000 0.927 231 Q HN 0.472 nan 8.270 nan 0.000 0.450 232 L N -1.122 120.006 121.223 -0.158 0.000 2.141 232 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 232 L C 1.954 178.438 176.870 -0.643 0.000 1.094 232 L CA 0.916 55.463 54.840 -0.489 0.000 0.763 232 L CB -0.422 41.422 42.059 -0.357 0.000 0.908 232 L HN 0.119 nan 8.230 nan 0.000 0.437 233 F N -0.255 119.616 119.950 -0.132 0.000 2.234 233 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 233 F C 2.742 178.455 175.800 -0.144 0.000 1.089 233 F CA 0.749 58.710 58.000 -0.066 0.000 1.343 233 F CB -0.320 38.659 39.000 -0.034 0.000 1.040 233 F HN 0.015 nan 8.300 nan 0.000 0.498 234 Q N 1.141 120.953 119.800 0.021 0.000 2.096 234 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 234 Q C 2.199 178.109 176.000 -0.149 0.000 0.982 234 Q CA 1.928 57.706 55.803 -0.041 0.000 0.850 234 Q CB -0.559 28.169 28.738 -0.017 0.000 0.901 234 Q HN 0.327 nan 8.270 nan 0.000 0.422 235 A N 0.207 122.870 122.820 -0.262 0.000 1.865 235 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 235 A C 2.019 179.231 177.584 -0.619 0.000 1.191 235 A CA 1.622 53.426 52.037 -0.389 0.000 0.623 235 A CB -1.055 17.713 19.000 -0.387 0.000 0.826 235 A HN 0.493 nan 8.150 nan 0.000 0.444 236 L N -0.033 120.875 121.223 -0.525 0.000 2.042 236 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 236 L C 2.357 179.068 176.870 -0.265 0.000 1.076 236 L CA 2.088 56.676 54.840 -0.419 0.000 0.749 236 L CB -0.625 41.411 42.059 -0.038 0.000 0.893 236 L HN 0.149 nan 8.230 nan 0.000 0.432 237 V N -0.030 119.795 119.914 -0.149 0.000 2.307 237 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 237 V C 2.327 178.338 176.094 -0.139 0.000 1.045 237 V CA 1.927 64.173 62.300 -0.089 0.000 1.024 237 V CB -0.785 31.020 31.823 -0.031 0.000 0.651 237 V HN 0.458 nan 8.190 nan 0.000 0.449 238 D N -0.200 120.091 120.400 -0.182 0.000 2.104 238 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 238 D C 2.185 178.344 176.300 -0.235 0.000 0.994 238 D CA 1.580 55.475 54.000 -0.176 0.000 0.830 238 D CB -0.256 40.443 40.800 -0.169 0.000 0.959 238 D HN 0.433 nan 8.370 nan 0.000 0.452 239 E N 0.664 120.616 120.200 -0.414 0.000 2.118 239 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 239 E C 1.942 178.386 176.600 -0.261 0.000 0.992 239 E CA 1.040 57.150 56.400 -0.485 0.000 0.804 239 E CB -0.178 28.887 29.700 -1.057 0.000 0.741 239 E HN 0.010 nan 8.360 nan 0.000 0.458 240 S N -0.152 115.426 115.700 -0.203 0.000 2.387 240 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 240 S C 1.700 176.263 174.600 -0.063 0.000 1.026 240 S CA 1.046 59.194 58.200 -0.087 0.000 0.972 240 S CB -0.246 62.928 63.200 -0.043 0.000 0.814 240 S HN 0.175 nan 8.310 nan 0.000 0.477 241 K N 2.220 122.573 120.400 -0.078 0.000 2.293 241 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 241 K C 0.473 177.047 176.600 -0.044 0.000 1.045 241 K CA 0.973 57.229 56.287 -0.052 0.000 0.933 241 K CB -0.084 32.380 32.500 -0.060 0.000 0.736 241 K HN 0.020 nan 8.250 nan 0.000 0.463 242 K N 1.822 122.189 120.400 -0.055 0.000 3.387 242 K HA 0.025 4.345 4.320 -0.000 0.000 0.300 242 K C -0.515 176.073 176.600 -0.019 0.000 0.980 242 K CA 0.418 56.683 56.287 -0.037 0.000 1.098 242 K CB -0.927 31.549 32.500 -0.040 0.000 1.227 242 K HN 0.231 nan 8.250 nan 0.000 0.367 243 T N 0.000 114.545 114.554 -0.015 0.000 3.816 243 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 243 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 243 T CB 0.000 68.869 68.868 0.002 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658