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 2fak_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.353 176.300 0.088 0.000 1.140 -1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 -1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 I N 1.186 121.656 120.570 -0.167 0.000 2.365 2 I HA 0.289 4.459 4.170 0.000 0.000 0.291 2 I C -0.164 175.864 176.117 -0.149 0.000 1.004 2 I CA -0.214 60.938 61.300 -0.246 0.000 1.311 2 I CB 0.626 38.279 38.000 -0.579 0.000 1.401 2 I HN 0.234 nan 8.210 nan 0.000 0.491 3 I N 8.055 128.575 120.570 -0.085 0.000 2.540 3 I HA 0.352 4.522 4.170 0.000 0.000 0.280 3 I C -0.702 175.398 176.117 -0.029 0.000 1.083 3 I CA -0.227 61.051 61.300 -0.035 0.000 1.080 3 I CB 0.995 39.031 38.000 0.061 0.000 1.205 3 I HN 0.336 nan 8.210 nan 0.000 0.459 4 L N 4.474 125.668 121.223 -0.048 0.000 2.333 4 L HA 0.937 5.277 4.340 0.000 0.000 0.269 4 L C 0.306 177.180 176.870 0.007 0.000 1.010 4 L CA -0.719 54.110 54.840 -0.019 0.000 0.818 4 L CB 2.642 44.679 42.059 -0.037 0.000 1.306 4 L HN 0.621 nan 8.230 nan 0.000 0.430 5 G N 1.717 110.548 108.800 0.052 0.000 2.740 5 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 5 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 5 G C -2.111 172.850 174.900 0.103 0.000 1.439 5 G CA -0.253 44.881 45.100 0.057 0.000 1.066 5 G HN 0.343 nan 8.290 nan 0.000 0.527 6 I N 1.104 121.733 120.570 0.098 0.000 2.499 6 I HA 0.644 4.814 4.170 0.000 0.000 0.288 6 I C -0.230 175.971 176.117 0.139 0.000 1.048 6 I CA -1.365 60.023 61.300 0.146 0.000 1.062 6 I CB 1.868 39.956 38.000 0.147 0.000 1.238 6 I HN 0.482 nan 8.210 nan 0.000 0.426 7 R N 7.817 128.412 120.500 0.157 0.000 2.246 7 R HA 0.719 5.059 4.340 0.000 0.000 0.332 7 R C -1.035 175.423 176.300 0.264 0.000 0.974 7 R CA -0.558 55.629 56.100 0.146 0.000 0.837 7 R CB 0.894 31.225 30.300 0.052 0.000 1.145 7 R HN 0.607 nan 8.270 nan 0.000 0.467 8 V N 1.386 121.418 119.914 0.197 0.000 3.438 8 V HA 0.418 4.538 4.120 0.000 0.000 0.298 8 V C -0.046 176.115 176.094 0.112 0.000 1.148 8 V CA -1.095 61.303 62.300 0.165 0.000 0.994 8 V CB 0.942 32.833 31.823 0.114 0.000 1.236 8 V HN 0.779 nan 8.190 nan 0.000 0.455 9 Q N 0.837 120.677 119.800 0.067 0.000 2.478 9 Q HA 0.024 4.364 4.340 0.000 0.000 0.323 9 Q C 0.880 176.936 176.000 0.093 0.000 1.087 9 Q CA 1.439 57.277 55.803 0.058 0.000 1.056 9 Q CB -0.483 28.275 28.738 0.033 0.000 1.018 9 Q HN 0.782 nan 8.270 nan 0.000 0.387 10 K N 1.335 121.694 120.400 -0.068 0.000 6.552 10 K HA -0.378 3.942 4.320 0.000 0.000 0.431 10 K C 0.321 176.857 176.600 -0.107 0.000 0.629 10 K CA 2.364 58.605 56.287 -0.077 0.000 1.394 10 K CB -1.600 30.845 32.500 -0.092 0.000 0.877 10 K HN 0.840 nan 8.250 nan 0.000 0.885 11 S N 0.105 115.924 115.700 0.198 0.000 2.747 11 S HA 0.646 5.116 4.470 0.000 0.000 0.300 11 S C -0.267 174.421 174.600 0.147 0.000 1.121 11 S CA -1.001 57.316 58.200 0.195 0.000 0.995 11 S CB 2.310 65.581 63.200 0.118 0.000 1.113 11 S HN 0.156 nan 8.310 nan 0.000 0.547 12 V N 0.957 120.949 119.914 0.130 0.000 2.588 12 V HA 0.544 4.665 4.120 0.000 0.000 0.304 12 V C -0.888 175.254 176.094 0.079 0.000 1.042 12 V CA -0.652 61.707 62.300 0.097 0.000 0.877 12 V CB 1.163 33.036 31.823 0.084 0.000 0.996 12 V HN 0.848 nan 8.190 nan 0.000 0.425 13 I N 4.974 125.586 120.570 0.069 0.000 2.433 13 I HA 0.504 4.674 4.170 0.000 0.000 0.292 13 I C -0.592 175.537 176.117 0.021 0.000 1.001 13 I CA -0.270 61.056 61.300 0.044 0.000 1.119 13 I CB 1.688 39.717 38.000 0.048 0.000 1.289 13 I HN 0.337 nan 8.210 nan 0.000 0.438 14 L N 5.863 127.083 121.223 -0.006 0.000 2.333 14 L HA 0.815 5.155 4.340 0.000 0.000 0.280 14 L C -0.200 176.621 176.870 -0.082 0.000 1.004 14 L CA -0.686 54.138 54.840 -0.027 0.000 0.820 14 L CB 1.753 43.803 42.059 -0.015 0.000 1.247 14 L HN 0.692 nan 8.230 nan 0.000 0.416 15 A N 2.442 125.200 122.820 -0.105 0.000 2.318 15 A HA 0.817 5.137 4.320 0.000 0.000 0.317 15 A C -0.586 176.911 177.584 -0.146 0.000 1.159 15 A CA -0.407 51.528 52.037 -0.170 0.000 0.799 15 A CB 1.259 20.128 19.000 -0.219 0.000 1.194 15 A HN 0.599 nan 8.150 nan 0.000 0.479 16 S N 1.311 116.924 115.700 -0.146 0.000 2.594 16 S HA 0.539 5.009 4.470 0.000 0.000 0.296 16 S C 0.136 174.678 174.600 -0.097 0.000 1.124 16 S CA -0.534 57.585 58.200 -0.136 0.000 1.011 16 S CB 1.563 64.669 63.200 -0.157 0.000 1.016 16 S HN 1.211 nan 8.310 nan 0.000 0.485 17 S N 2.521 118.164 115.700 -0.094 0.000 2.566 17 S HA 0.160 4.630 4.470 0.000 0.000 0.280 17 S C 0.581 175.217 174.600 0.060 0.000 1.343 17 S CA -0.286 57.940 58.200 0.043 0.000 1.036 17 S CB 0.481 63.702 63.200 0.035 0.000 0.866 17 S HN 0.742 nan 8.310 nan 0.000 0.526 18 K N 0.633 121.103 120.400 0.117 0.000 2.361 18 K HA 0.243 4.563 4.320 0.000 0.000 0.194 18 K C 0.815 177.456 176.600 0.068 0.000 1.032 18 K CA 0.386 56.713 56.287 0.066 0.000 1.048 18 K CB 0.152 32.686 32.500 0.057 0.000 0.842 18 K HN 0.756 nan 8.250 nan 0.000 0.526 19 A N 1.465 124.345 122.820 0.100 0.000 2.407 19 A HA 0.310 4.630 4.320 0.000 0.000 0.248 19 A C -0.145 177.481 177.584 0.069 0.000 1.082 19 A CA -0.090 51.995 52.037 0.080 0.000 0.785 19 A CB 0.570 19.628 19.000 0.096 0.000 1.020 19 A HN -0.003 nan 8.150 nan 0.000 0.489 20 V N 3.239 123.186 119.914 0.056 0.000 2.385 20 V HA 0.299 4.419 4.120 0.000 0.000 0.277 20 V C -0.123 175.998 176.094 0.046 0.000 1.012 20 V CA -0.333 61.999 62.300 0.054 0.000 0.832 20 V CB 1.333 33.187 31.823 0.052 0.000 1.028 20 V HN 0.965 nan 8.190 nan 0.000 0.436 21 T N 5.293 119.876 114.554 0.048 0.000 2.829 21 T HA 0.572 4.922 4.350 0.000 0.000 0.282 21 T C -0.091 174.630 174.700 0.035 0.000 0.990 21 T CA -0.675 61.449 62.100 0.039 0.000 1.028 21 T CB 1.174 70.067 68.868 0.042 0.000 0.951 21 T HN 0.326 nan 8.240 nan 0.000 0.460 22 R N 2.339 122.856 120.500 0.028 0.000 2.472 22 R HA 0.532 4.872 4.340 0.000 0.000 0.294 22 R C 0.863 177.175 176.300 0.020 0.000 1.243 22 R CA -0.027 56.087 56.100 0.025 0.000 1.023 22 R CB 0.714 31.028 30.300 0.024 0.000 1.157 22 R HN 1.061 nan 8.270 nan 0.000 0.530 23 G N 2.810 111.621 108.800 0.019 0.000 2.559 23 G HA2 -0.357 3.603 3.960 0.000 0.000 0.282 23 G HA3 -0.357 3.603 3.960 0.000 0.000 0.282 23 G C 0.700 175.608 174.900 0.014 0.000 1.177 23 G CA 0.238 45.347 45.100 0.015 0.000 0.960 23 G HN 0.527 nan 8.290 nan 0.000 0.540 24 I N 1.356 121.933 120.570 0.012 0.000 3.427 24 I HA 0.358 4.528 4.170 0.000 0.000 0.288 24 I C 0.565 176.688 176.117 0.009 0.000 1.249 24 I CA 1.094 62.399 61.300 0.009 0.000 1.421 24 I CB -0.051 37.953 38.000 0.007 0.000 1.086 24 I HN 0.304 nan 8.210 nan 0.000 0.448 25 S N 0.218 115.925 115.700 0.011 0.000 2.578 25 S HA 0.434 4.904 4.470 0.000 0.000 0.301 25 S C -0.361 174.248 174.600 0.015 0.000 1.091 25 S CA -0.520 57.687 58.200 0.011 0.000 1.032 25 S CB 2.430 65.636 63.200 0.010 0.000 1.064 25 S HN -0.060 nan 8.310 nan 0.000 0.508 26 V N 4.227 124.149 119.914 0.013 0.000 2.304 26 V HA 0.161 4.281 4.120 0.000 0.000 0.262 26 V C 1.192 177.296 176.094 0.018 0.000 1.061 26 V CA -0.082 62.229 62.300 0.018 0.000 0.872 26 V CB -0.165 31.666 31.823 0.013 0.000 1.077 26 V HN 0.833 nan 8.190 nan 0.000 0.480 27 L N 2.475 123.711 121.223 0.022 0.000 2.127 27 L HA -0.025 4.315 4.340 0.000 0.000 0.211 27 L C 1.216 178.099 176.870 0.022 0.000 1.089 27 L CA 1.592 56.445 54.840 0.022 0.000 0.757 27 L CB -0.133 41.941 42.059 0.025 0.000 0.899 27 L HN 0.529 nan 8.230 nan 0.000 0.434 28 K N -0.502 119.913 120.400 0.026 0.000 2.551 28 K HA 0.158 4.478 4.320 0.000 0.000 0.269 28 K C -1.421 175.195 176.600 0.027 0.000 0.949 28 K CA -0.406 55.896 56.287 0.026 0.000 0.849 28 K CB 1.776 34.295 32.500 0.031 0.000 1.411 28 K HN -0.092 nan 8.250 nan 0.000 0.432 29 D N 0.100 120.514 120.400 0.024 0.000 2.673 29 D HA 0.065 4.705 4.640 0.000 0.000 0.278 29 D C -0.254 176.062 176.300 0.026 0.000 1.393 29 D CA -0.251 53.764 54.000 0.024 0.000 0.805 29 D CB 0.391 41.198 40.800 0.012 0.000 1.110 29 D HN 0.326 nan 8.370 nan 0.000 0.476 30 S N -1.376 114.340 115.700 0.027 0.000 3.073 30 S HA 0.171 4.641 4.470 0.000 0.000 0.252 30 S C -0.464 174.151 174.600 0.024 0.000 0.953 30 S CA -0.793 57.422 58.200 0.025 0.000 1.105 30 S CB -0.095 63.118 63.200 0.022 0.000 1.070 30 S HN 0.002 nan 8.310 nan 0.000 0.574 31 D N 2.415 122.831 120.400 0.027 0.000 2.348 31 D HA 0.298 4.938 4.640 0.000 0.000 0.253 31 D C -0.709 175.593 176.300 0.003 0.000 1.161 31 D CA 0.359 54.374 54.000 0.026 0.000 0.876 31 D CB 0.902 41.724 40.800 0.037 0.000 1.160 31 D HN 0.201 nan 8.370 nan 0.000 0.459 32 D N 3.099 123.501 120.400 0.002 0.000 2.456 32 D HA 0.103 4.743 4.640 0.000 0.000 0.219 32 D C -0.407 175.842 176.300 -0.085 0.000 1.126 32 D CA -0.412 53.568 54.000 -0.032 0.000 0.890 32 D CB 0.418 41.215 40.800 -0.006 0.000 1.025 32 D HN 0.274 nan 8.370 nan 0.000 0.511 33 K N 2.303 122.574 120.400 -0.215 0.000 3.216 33 K HA 0.145 4.465 4.320 0.000 0.000 0.277 33 K C 0.051 176.102 176.600 -0.915 0.000 1.246 33 K CA 0.017 55.955 56.287 -0.582 0.000 1.227 33 K CB 0.323 32.525 32.500 -0.496 0.000 1.487 33 K HN 0.184 nan 8.250 nan 0.000 0.341 34 T N -0.037 114.265 114.554 -0.419 0.000 2.883 34 T HA 0.471 4.821 4.350 0.000 0.000 0.301 34 T C -1.579 173.208 174.700 0.145 0.000 1.158 34 T CA -0.885 61.114 62.100 -0.168 0.000 1.007 34 T CB 1.158 69.965 68.868 -0.102 0.000 1.186 34 T HN 0.064 nan 8.240 nan 0.000 0.499 35 R N 2.296 122.921 120.500 0.210 0.000 2.604 35 R HA 0.314 4.654 4.340 0.000 0.000 0.281 35 R C -1.040 175.318 176.300 0.096 0.000 1.020 35 R CA -0.741 55.461 56.100 0.171 0.000 0.899 35 R CB 1.857 32.275 30.300 0.196 0.000 1.205 35 R HN 0.746 nan 8.270 nan 0.000 0.450 36 Q N 3.760 123.591 119.800 0.053 0.000 2.322 36 Q HA 0.252 4.592 4.340 0.000 0.000 0.256 36 Q C 0.189 176.197 176.000 0.013 0.000 0.960 36 Q CA -0.151 55.668 55.803 0.027 0.000 0.934 36 Q CB 0.873 29.614 28.738 0.005 0.000 1.200 36 Q HN 0.661 nan 8.270 nan 0.000 0.435 37 L N 2.248 123.478 121.223 0.013 0.000 2.209 37 L HA 0.109 4.449 4.340 0.000 0.000 0.207 37 L C 0.673 177.530 176.870 -0.022 0.000 1.094 37 L CA 0.386 55.218 54.840 -0.013 0.000 0.790 37 L CB -0.089 41.963 42.059 -0.011 0.000 0.932 37 L HN 0.688 nan 8.230 nan 0.000 0.447 38 S N -3.330 112.364 115.700 -0.009 0.000 2.588 38 S HA 0.356 4.826 4.470 0.000 0.000 0.269 38 S C -2.357 172.230 174.600 -0.023 0.000 1.157 38 S CA -1.098 57.096 58.200 -0.009 0.000 0.824 38 S CB 1.433 64.634 63.200 0.002 0.000 1.126 38 S HN -0.265 nan 8.310 nan 0.000 0.464 39 P HA -0.207 nan 4.420 nan 0.000 0.219 39 P C 0.360 177.432 177.300 -0.381 0.000 1.153 39 P CA 1.919 64.895 63.100 -0.207 0.000 0.865 39 P CB -0.379 31.199 31.700 -0.204 0.000 0.788 40 H N -2.420 116.657 119.070 0.011 0.000 2.581 40 H HA 0.312 4.868 4.556 0.000 0.000 0.275 40 H C -0.231 175.135 175.328 0.063 0.000 1.126 40 H CA 0.012 56.087 56.048 0.045 0.000 1.097 40 H CB 0.213 30.020 29.762 0.075 0.000 1.626 40 H HN -0.020 nan 8.280 nan 0.000 0.565 41 T N 1.508 116.125 114.554 0.106 0.000 2.881 41 T HA 0.381 4.731 4.350 0.000 0.000 0.291 41 T C -1.089 173.650 174.700 0.066 0.000 0.990 41 T CA -0.586 61.570 62.100 0.095 0.000 0.976 41 T CB 1.767 70.680 68.868 0.074 0.000 0.970 41 T HN 0.014 nan 8.240 nan 0.000 0.438 42 L N 3.519 124.789 121.223 0.079 0.000 2.346 42 L HA 0.832 5.172 4.340 0.000 0.000 0.274 42 L C -0.904 176.022 176.870 0.094 0.000 1.007 42 L CA -0.836 54.045 54.840 0.069 0.000 0.818 42 L CB 1.800 43.891 42.059 0.052 0.000 1.284 42 L HN 0.768 nan 8.230 nan 0.000 0.424 43 M N 3.781 123.447 119.600 0.110 0.000 2.259 43 M HA 0.573 5.053 4.480 0.000 0.000 0.304 43 M C -0.906 175.494 176.300 0.167 0.000 1.019 43 M CA -0.303 55.093 55.300 0.159 0.000 0.922 43 M CB 1.731 34.446 32.600 0.190 0.000 1.600 43 M HN 0.803 nan 8.290 nan 0.000 0.433 44 S N 3.670 119.437 115.700 0.112 0.000 2.690 44 S HA 0.938 5.408 4.470 0.000 0.000 0.291 44 S C -0.795 173.846 174.600 0.068 0.000 1.138 44 S CA -0.596 57.563 58.200 -0.070 0.000 1.013 44 S CB 1.411 64.565 63.200 -0.077 0.000 1.053 44 S HN 0.671 nan 8.310 nan 0.000 0.539 45 F N -2.548 117.449 119.950 0.078 0.000 2.678 45 F HA 0.904 5.431 4.527 0.000 0.000 0.308 45 F C -0.871 174.952 175.800 0.039 0.000 1.118 45 F CA -1.208 56.833 58.000 0.069 0.000 0.959 45 F CB 1.040 40.095 39.000 0.091 0.000 1.305 45 F HN 0.943 nan 8.300 nan 0.000 0.443 46 A N 1.001 123.966 122.820 0.243 0.000 2.549 46 A HA 1.014 5.334 4.320 0.000 0.000 0.297 46 A C -0.296 177.333 177.584 0.075 0.000 1.061 46 A CA -0.211 51.910 52.037 0.141 0.000 0.690 46 A CB 1.305 20.340 19.000 0.058 0.000 1.287 46 A HN 2.548 nan 8.150 nan 0.000 0.402 47 G N 0.011 108.844 108.800 0.055 0.000 2.373 47 G HA2 0.467 4.427 3.960 0.000 0.000 0.250 47 G HA3 0.467 4.427 3.960 0.000 0.000 0.250 47 G C -0.797 174.098 174.900 -0.008 0.000 1.304 47 G CA -0.063 45.026 45.100 -0.019 0.000 0.948 47 G HN 1.261 nan 8.290 nan 0.000 0.474 48 E N 1.075 121.247 120.200 -0.047 0.000 2.529 48 E HA 0.455 4.805 4.350 0.000 0.000 0.259 48 E C 1.601 178.209 176.600 0.013 0.000 0.966 48 E CA 1.370 57.753 56.400 -0.029 0.000 0.937 48 E CB 0.909 30.577 29.700 -0.053 0.000 0.923 48 E HN 1.514 nan 8.360 nan 0.000 0.468 49 A N 4.333 127.164 122.820 0.018 0.000 1.900 49 A HA -0.302 4.018 4.320 0.000 0.000 0.225 49 A C 1.916 179.526 177.584 0.044 0.000 1.414 49 A CA 2.764 54.821 52.037 0.034 0.000 0.702 49 A CB -1.476 17.539 19.000 0.024 0.000 0.845 49 A HN 0.783 nan 8.150 nan 0.000 0.478 50 G N -1.947 106.875 108.800 0.037 0.000 2.545 50 G HA2 0.048 4.008 3.960 0.000 0.000 0.212 50 G HA3 0.048 4.008 3.960 0.000 0.000 0.212 50 G C 1.006 175.944 174.900 0.064 0.000 1.144 50 G CA 0.998 46.125 45.100 0.046 0.000 0.813 50 G HN 0.462 nan 8.290 nan 0.000 0.531 51 D N 0.711 121.160 120.400 0.082 0.000 2.182 51 D HA -0.118 4.522 4.640 0.000 0.000 0.201 51 D C 2.400 178.751 176.300 0.085 0.000 0.986 51 D CA 1.324 55.426 54.000 0.171 0.000 0.847 51 D CB -0.505 40.410 40.800 0.192 0.000 0.942 51 D HN 0.198 nan 8.370 nan 0.000 0.467 52 T N 0.292 114.858 114.554 0.020 0.000 2.607 52 T HA -0.141 4.209 4.350 0.000 0.000 0.267 52 T C 2.076 176.579 174.700 -0.327 0.000 1.049 52 T CA 1.344 63.409 62.100 -0.059 0.000 1.162 52 T CB -0.226 68.698 68.868 0.095 0.000 0.863 52 T HN -0.056 nan 8.240 nan 0.000 0.424 53 V N 1.410 121.203 119.914 -0.202 0.000 2.488 53 V HA -0.065 4.055 4.120 0.000 0.000 0.246 53 V C 2.788 178.778 176.094 -0.175 0.000 1.046 53 V CA 1.236 63.372 62.300 -0.274 0.000 1.053 53 V CB -0.525 31.278 31.823 -0.034 0.000 0.679 53 V HN 0.425 nan 8.190 nan 0.000 0.458 54 Q N -0.678 119.098 119.800 -0.041 0.000 2.112 54 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 54 Q C 2.125 178.125 176.000 -0.001 0.000 0.987 54 Q CA 2.217 58.041 55.803 0.036 0.000 0.858 54 Q CB -0.465 28.359 28.738 0.143 0.000 0.905 54 Q HN 0.691 nan 8.270 nan 0.000 0.420 55 F N 0.790 120.569 119.950 -0.285 0.000 2.060 55 F HA -0.190 4.338 4.527 0.000 0.000 0.295 55 F C 2.294 177.932 175.800 -0.270 0.000 1.120 55 F CA 1.437 59.146 58.000 -0.485 0.000 1.205 55 F CB -0.271 38.288 39.000 -0.735 0.000 0.986 55 F HN 0.066 nan 8.300 nan 0.000 0.470 56 A N 0.226 122.798 122.820 -0.413 0.000 1.892 56 A HA -0.291 4.029 4.320 0.000 0.000 0.218 56 A C 2.061 179.480 177.584 -0.276 0.000 1.188 56 A CA 2.248 54.024 52.037 -0.436 0.000 0.631 56 A CB -1.093 17.476 19.000 -0.719 0.000 0.822 56 A HN 0.610 nan 8.150 nan 0.000 0.447 57 E N -2.084 118.002 120.200 -0.189 0.000 2.204 57 E HA -0.178 4.172 4.350 0.000 0.000 0.194 57 E C 1.798 178.355 176.600 -0.071 0.000 0.989 57 E CA 1.219 57.566 56.400 -0.088 0.000 0.824 57 E CB -0.238 29.443 29.700 -0.033 0.000 0.756 57 E HN 0.840 nan 8.360 nan 0.000 0.477 58 Y N 1.142 121.312 120.300 -0.217 0.000 2.220 58 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 58 Y C 1.901 177.689 175.900 -0.188 0.000 1.129 58 Y CA 1.058 59.054 58.100 -0.174 0.000 1.161 58 Y CB -0.003 38.344 38.460 -0.188 0.000 0.997 58 Y HN -0.061 nan 8.280 nan 0.000 0.522 59 I N 0.917 121.216 120.570 -0.452 0.000 2.163 59 I HA -0.306 3.864 4.170 0.000 0.000 0.240 59 I C 2.496 178.457 176.117 -0.260 0.000 1.081 59 I CA 1.730 62.792 61.300 -0.396 0.000 1.353 59 I CB -1.493 36.274 38.000 -0.389 0.000 1.054 59 I HN 0.400 nan 8.210 nan 0.000 0.407 60 Q N 0.952 120.636 119.800 -0.193 0.000 2.062 60 Q HA -0.272 4.068 4.340 0.000 0.000 0.209 60 Q C 2.290 178.211 176.000 -0.132 0.000 0.996 60 Q CA 2.869 58.599 55.803 -0.122 0.000 0.859 60 Q CB -0.112 28.583 28.738 -0.072 0.000 0.920 60 Q HN 0.485 nan 8.270 nan 0.000 0.415 61 A N 0.615 123.350 122.820 -0.142 0.000 1.892 61 A HA -0.292 4.028 4.320 0.000 0.000 0.218 61 A C 1.745 179.235 177.584 -0.156 0.000 1.188 61 A CA 2.080 54.045 52.037 -0.121 0.000 0.631 61 A CB -0.972 17.971 19.000 -0.095 0.000 0.822 61 A HN 0.611 nan 8.150 nan 0.000 0.447 62 N N -0.222 118.324 118.700 -0.256 0.000 2.120 62 N HA -0.095 4.645 4.740 0.000 0.000 0.188 62 N C 1.475 176.834 175.510 -0.251 0.000 1.024 62 N CA 1.574 54.464 53.050 -0.265 0.000 0.852 62 N CB -0.204 38.078 38.487 -0.341 0.000 1.003 62 N HN 0.395 nan 8.380 nan 0.000 0.424 63 I N 1.106 121.521 120.570 -0.258 0.000 2.315 63 I HA -0.188 3.982 4.170 0.000 0.000 0.248 63 I C 1.984 178.053 176.117 -0.080 0.000 1.117 63 I CA 1.259 62.431 61.300 -0.213 0.000 1.404 63 I CB -1.216 36.671 38.000 -0.189 0.000 1.071 63 I HN 0.292 nan 8.210 nan 0.000 0.419 64 Q N 0.043 119.799 119.800 -0.072 0.000 2.124 64 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 64 Q C 2.296 178.288 176.000 -0.013 0.000 0.977 64 Q CA 1.221 57.005 55.803 -0.032 0.000 0.850 64 Q CB -0.213 28.503 28.738 -0.037 0.000 0.901 64 Q HN 0.345 nan 8.270 nan 0.000 0.429 65 L N -0.460 120.744 121.223 -0.032 0.000 2.093 65 L HA -0.180 4.160 4.340 0.000 0.000 0.208 65 L C 2.049 178.913 176.870 -0.010 0.000 1.085 65 L CA 1.666 56.489 54.840 -0.028 0.000 0.755 65 L CB -0.543 41.490 42.059 -0.043 0.000 0.904 65 L HN 0.199 nan 8.230 nan 0.000 0.435 66 Y N -0.597 119.631 120.300 -0.120 0.000 2.200 66 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 66 Y C 2.588 178.457 175.900 -0.051 0.000 1.137 66 Y CA 1.822 59.859 58.100 -0.105 0.000 1.163 66 Y CB -0.112 38.248 38.460 -0.166 0.000 0.988 66 Y HN 0.236 nan 8.280 nan 0.000 0.518 67 S N 0.584 116.415 115.700 0.218 0.000 2.370 67 S HA -0.215 4.255 4.470 0.000 0.000 0.226 67 S C 1.955 176.595 174.600 0.066 0.000 1.033 67 S CA 1.769 60.066 58.200 0.161 0.000 1.011 67 S CB -0.442 62.810 63.200 0.087 0.000 0.852 67 S HN 0.474 nan 8.310 nan 0.000 0.457 68 I N 0.820 121.400 120.570 0.017 0.000 2.353 68 I HA -0.120 4.050 4.170 0.000 0.000 0.248 68 I C 2.731 178.824 176.117 -0.040 0.000 1.119 68 I CA 0.899 62.195 61.300 -0.007 0.000 1.417 68 I CB -0.261 37.732 38.000 -0.013 0.000 1.078 68 I HN 0.219 nan 8.210 nan 0.000 0.421 69 R N 0.866 121.312 120.500 -0.090 0.000 2.092 69 R HA -0.192 4.148 4.340 0.000 0.000 0.231 69 R C 1.681 177.887 176.300 -0.157 0.000 1.119 69 R CA 1.579 57.596 56.100 -0.139 0.000 0.970 69 R CB 0.126 30.300 30.300 -0.210 0.000 0.864 69 R HN 0.159 nan 8.270 nan 0.000 0.440 70 E N 0.015 120.107 120.200 -0.180 0.000 2.460 70 E HA -0.005 4.345 4.350 0.000 0.000 0.200 70 E C -0.637 175.980 176.600 0.028 0.000 1.011 70 E CA 0.259 56.583 56.400 -0.126 0.000 0.912 70 E CB 0.351 29.925 29.700 -0.210 0.000 0.953 70 E HN 0.244 nan 8.360 nan 0.000 0.494 71 D N -0.177 120.256 120.400 0.055 0.000 2.697 71 D HA -0.279 4.361 4.640 0.000 0.000 0.238 71 D C -1.417 175.019 176.300 0.225 0.000 1.152 71 D CA 0.711 54.770 54.000 0.098 0.000 0.666 71 D CB -1.157 39.681 40.800 0.062 0.000 1.037 71 D HN 0.229 nan 8.370 nan 0.000 0.423 72 Y N -0.595 119.742 120.300 0.061 0.000 2.604 72 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 72 Y C -1.220 174.752 175.900 0.121 0.000 1.158 72 Y CA -1.060 57.093 58.100 0.088 0.000 1.056 72 Y CB 1.334 39.857 38.460 0.104 0.000 1.330 72 Y HN 0.018 nan 8.280 nan 0.000 0.457 73 E N 5.040 125.089 120.200 -0.252 0.000 2.092 73 E HA 0.404 4.754 4.350 0.000 0.000 0.271 73 E C -1.180 175.315 176.600 -0.175 0.000 0.919 73 E CA -0.548 55.765 56.400 -0.145 0.000 0.760 73 E CB 0.762 30.385 29.700 -0.128 0.000 1.106 73 E HN 0.707 nan 8.360 nan 0.000 0.408 74 L N 3.425 124.592 121.223 -0.094 0.000 2.514 74 L HA -0.015 4.325 4.340 0.000 0.000 0.280 74 L C 0.804 177.615 176.870 -0.097 0.000 1.223 74 L CA 0.135 54.891 54.840 -0.139 0.000 0.864 74 L CB 0.504 42.340 42.059 -0.372 0.000 1.118 74 L HN 0.635 nan 8.230 nan 0.000 0.494 75 S N 2.646 118.314 115.700 -0.052 0.000 2.573 75 S HA 0.130 4.600 4.470 0.000 0.000 0.277 75 S C -1.779 172.810 174.600 -0.018 0.000 1.346 75 S CA -1.088 57.095 58.200 -0.028 0.000 1.034 75 S CB 0.901 64.101 63.200 0.000 0.000 0.879 75 S HN 0.434 nan 8.310 nan 0.000 0.528 76 P HA -0.157 nan 4.420 nan 0.000 0.216 76 P C 1.834 179.146 177.300 0.021 0.000 1.150 76 P CA 0.973 64.130 63.100 0.094 0.000 0.843 76 P CB 0.017 31.837 31.700 0.200 0.000 0.787 77 Q N -0.121 119.700 119.800 0.035 0.000 2.050 77 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 77 Q C 2.073 177.970 176.000 -0.171 0.000 0.980 77 Q CA 2.279 58.013 55.803 -0.115 0.000 0.840 77 Q CB -0.995 27.761 28.738 0.030 0.000 0.898 77 Q HN 0.120 nan 8.270 nan 0.000 0.424 78 A N -0.120 122.645 122.820 -0.092 0.000 1.933 78 A HA -0.121 4.199 4.320 0.000 0.000 0.218 78 A C 2.387 179.913 177.584 -0.097 0.000 1.175 78 A CA 1.656 53.637 52.037 -0.093 0.000 0.628 78 A CB -0.675 18.261 19.000 -0.108 0.000 0.814 78 A HN 0.261 nan 8.150 nan 0.000 0.444 79 V N 0.833 120.681 119.914 -0.110 0.000 2.358 79 V HA -0.222 3.898 4.120 0.000 0.000 0.246 79 V C 3.014 179.100 176.094 -0.012 0.000 1.047 79 V CA 2.332 64.594 62.300 -0.063 0.000 1.035 79 V CB -0.780 31.007 31.823 -0.060 0.000 0.658 79 V HN 0.825 nan 8.190 nan 0.000 0.452 80 S N -0.711 114.893 115.700 -0.160 0.000 2.402 80 S HA -0.172 4.298 4.470 0.000 0.000 0.229 80 S C 2.042 176.556 174.600 -0.144 0.000 1.021 80 S CA 1.639 59.708 58.200 -0.219 0.000 0.974 80 S CB -0.451 62.344 63.200 -0.675 0.000 0.800 80 S HN 0.469 nan 8.310 nan 0.000 0.484 81 S N 1.036 116.655 115.700 -0.136 0.000 2.383 81 S HA 0.084 4.554 4.470 0.000 0.000 0.227 81 S C 1.283 175.893 174.600 0.017 0.000 1.026 81 S CA 1.100 59.263 58.200 -0.062 0.000 0.981 81 S CB -0.564 62.607 63.200 -0.048 0.000 0.818 81 S HN 0.655 nan 8.310 nan 0.000 0.472 82 F N 2.002 121.903 119.950 -0.082 0.000 2.146 82 F HA -0.093 4.434 4.527 0.000 0.000 0.298 82 F C 2.054 177.853 175.800 -0.002 0.000 1.096 82 F CA 1.029 59.000 58.000 -0.048 0.000 1.275 82 F CB -0.273 38.676 39.000 -0.085 0.000 1.008 82 F HN -0.052 nan 8.300 nan 0.000 0.480 83 V N 1.150 121.072 119.914 0.013 0.000 2.427 83 V HA -0.248 3.872 4.120 0.000 0.000 0.248 83 V C 2.587 178.684 176.094 0.006 0.000 1.051 83 V CA 2.086 64.387 62.300 0.002 0.000 1.048 83 V CB -0.749 31.152 31.823 0.130 0.000 0.666 83 V HN 0.321 nan 8.190 nan 0.000 0.456 84 R N -0.188 120.303 120.500 -0.016 0.000 2.081 84 R HA -0.241 4.099 4.340 0.000 0.000 0.235 84 R C 2.425 178.699 176.300 -0.044 0.000 1.131 84 R CA 2.181 58.271 56.100 -0.018 0.000 0.960 84 R CB -0.255 30.027 30.300 -0.029 0.000 0.856 84 R HN 0.609 nan 8.270 nan 0.000 0.436 85 Q N -0.017 119.731 119.800 -0.086 0.000 2.124 85 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 85 Q C 1.701 177.645 176.000 -0.094 0.000 0.977 85 Q CA 1.494 57.242 55.803 -0.093 0.000 0.850 85 Q CB 0.148 28.821 28.738 -0.108 0.000 0.901 85 Q HN 0.295 nan 8.270 nan 0.000 0.429 86 E N 0.489 120.598 120.200 -0.153 0.000 2.051 86 E HA -0.186 4.164 4.350 0.000 0.000 0.192 86 E C 2.125 178.778 176.600 0.089 0.000 0.991 86 E CA 1.021 57.407 56.400 -0.023 0.000 0.799 86 E CB -0.295 29.424 29.700 0.032 0.000 0.748 86 E HN 0.440 nan 8.360 nan 0.000 0.449 87 L N 0.421 121.685 121.223 0.068 0.000 2.083 87 L HA -0.133 4.207 4.340 0.000 0.000 0.209 87 L C 2.501 179.360 176.870 -0.018 0.000 1.083 87 L CA 1.064 55.899 54.840 -0.009 0.000 0.752 87 L CB -0.484 41.530 42.059 -0.074 0.000 0.899 87 L HN 0.056 nan 8.230 nan 0.000 0.433 88 A N -0.155 122.650 122.820 -0.026 0.000 2.019 88 A HA -0.139 4.181 4.320 0.000 0.000 0.219 88 A C 1.286 178.857 177.584 -0.022 0.000 1.164 88 A CA 0.882 52.897 52.037 -0.036 0.000 0.644 88 A CB -0.350 18.627 19.000 -0.038 0.000 0.805 88 A HN 0.273 nan 8.150 nan 0.000 0.449 89 K N 0.375 120.772 120.400 -0.005 0.000 2.054 89 K HA 0.259 4.579 4.320 0.000 0.000 0.242 89 K C -0.082 176.519 176.600 0.002 0.000 1.157 89 K CA -0.119 56.169 56.287 0.001 0.000 1.079 89 K CB -0.136 32.373 32.500 0.015 0.000 1.331 89 K HN 0.375 nan 8.250 nan 0.000 0.317 90 R N -0.338 120.149 120.500 -0.023 0.000 3.847 90 R HA -0.214 4.126 4.340 0.000 0.000 0.304 90 R C 0.234 176.518 176.300 -0.027 0.000 1.203 90 R CA 0.969 57.056 56.100 -0.023 0.000 0.835 90 R CB -2.104 28.183 30.300 -0.022 0.000 1.253 90 R HN 0.717 nan 8.270 nan 0.000 0.516 91 S N -1.409 114.269 115.700 -0.037 0.000 2.719 91 S HA 0.374 4.844 4.470 0.000 0.000 0.285 91 S C 1.146 175.711 174.600 -0.057 0.000 1.137 91 S CA -0.641 57.528 58.200 -0.051 0.000 1.012 91 S CB 1.949 65.104 63.200 -0.075 0.000 1.134 91 S HN 0.327 nan 8.310 nan 0.000 0.544 92 R N 0.280 120.740 120.500 -0.066 0.000 2.083 92 R HA 0.010 4.350 4.340 0.000 0.000 0.237 92 R C 0.830 177.085 176.300 -0.074 0.000 1.137 92 R CA 1.279 57.342 56.100 -0.063 0.000 0.951 92 R CB -0.055 30.207 30.300 -0.064 0.000 0.851 92 R HN 0.708 nan 8.270 nan 0.000 0.434 93 R N 0.851 121.285 120.500 -0.110 0.000 2.487 93 R HA 0.311 4.651 4.340 0.000 0.000 0.288 93 R C -2.598 173.595 176.300 -0.178 0.000 1.394 93 R CA -1.896 54.129 56.100 -0.124 0.000 1.155 93 R CB 1.468 31.690 30.300 -0.131 0.000 1.156 93 R HN 0.057 nan 8.270 nan 0.000 0.553 94 P HA -0.080 nan 4.420 nan 0.000 0.266 94 P C -1.051 176.188 177.300 -0.102 0.000 1.193 94 P CA 0.147 63.192 63.100 -0.091 0.000 0.770 94 P CB 0.345 32.054 31.700 0.015 0.000 0.836 95 Y N 1.251 121.489 120.300 -0.104 0.000 2.496 95 Y HA 0.070 4.620 4.550 0.000 0.000 0.334 95 Y C 1.307 177.101 175.900 -0.176 0.000 1.080 95 Y CA 0.630 58.626 58.100 -0.174 0.000 1.355 95 Y CB 0.241 38.498 38.460 -0.337 0.000 1.193 95 Y HN 0.302 nan 8.280 nan 0.000 0.523 96 Q N 3.583 123.369 119.800 -0.025 0.000 2.963 96 Q HA 0.391 4.731 4.340 0.000 0.000 0.262 96 Q C -1.220 174.674 176.000 -0.176 0.000 1.318 96 Q CA -0.317 55.367 55.803 -0.198 0.000 1.089 96 Q CB 0.432 29.012 28.738 -0.264 0.000 1.424 96 Q HN 0.362 nan 8.270 nan 0.000 0.560 97 V N 1.392 121.209 119.914 -0.161 0.000 2.709 97 V HA 0.412 4.532 4.120 0.000 0.000 0.308 97 V C -0.409 175.599 176.094 -0.144 0.000 1.062 97 V CA -1.104 61.099 62.300 -0.162 0.000 0.901 97 V CB 2.223 33.890 31.823 -0.259 0.000 1.003 97 V HN 0.524 nan 8.190 nan 0.000 0.425 98 N N 2.193 120.804 118.700 -0.149 0.000 2.370 98 N HA 0.809 5.549 4.740 0.000 0.000 0.303 98 N C -0.747 174.656 175.510 -0.179 0.000 1.103 98 N CA -0.336 52.490 53.050 -0.374 0.000 0.848 98 N CB 2.748 40.734 38.487 -0.835 0.000 1.235 98 N HN 0.707 nan 8.380 nan 0.000 0.496 99 V N -1.359 118.534 119.914 -0.035 0.000 3.159 99 V HA 0.664 4.784 4.120 0.000 0.000 0.308 99 V C -1.231 175.098 176.094 0.391 0.000 1.190 99 V CA -0.915 61.538 62.300 0.255 0.000 1.037 99 V CB 2.252 34.251 31.823 0.293 0.000 1.060 99 V HN 0.434 nan 8.190 nan 0.000 0.437 100 L N 2.817 124.218 121.223 0.296 0.000 2.385 100 L HA 0.647 4.987 4.340 0.000 0.000 0.273 100 L C -1.011 175.977 176.870 0.196 0.000 0.990 100 L CA -0.504 54.470 54.840 0.222 0.000 0.821 100 L CB 2.078 44.226 42.059 0.148 0.000 1.279 100 L HN 0.606 nan 8.230 nan 0.000 0.412 101 I N 2.276 122.972 120.570 0.211 0.000 2.382 101 I HA 0.457 4.627 4.170 0.000 0.000 0.286 101 I C 0.281 176.517 176.117 0.198 0.000 1.002 101 I CA -0.346 61.079 61.300 0.208 0.000 1.135 101 I CB 1.963 40.099 38.000 0.227 0.000 1.288 101 I HN 0.620 nan 8.210 nan 0.000 0.448 102 G N 3.917 112.802 108.800 0.143 0.000 2.478 102 G HA2 0.731 4.691 3.960 0.000 0.000 0.317 102 G HA3 0.731 4.691 3.960 0.000 0.000 0.317 102 G C -0.594 174.384 174.900 0.129 0.000 1.259 102 G CA -0.586 44.582 45.100 0.113 0.000 0.933 102 G HN 0.776 nan 8.290 nan 0.000 0.478 103 G N -0.207 108.674 108.800 0.135 0.000 2.690 103 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 103 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 103 G C -2.154 172.845 174.900 0.165 0.000 1.403 103 G CA -0.764 44.432 45.100 0.160 0.000 0.864 103 G HN 0.580 nan 8.290 nan 0.000 0.480 104 Y N 1.254 121.607 120.300 0.088 0.000 2.334 104 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 104 Y C 0.637 176.536 175.900 -0.001 0.000 0.960 104 Y CA -0.628 57.503 58.100 0.052 0.000 1.164 104 Y CB 1.837 40.345 38.460 0.080 0.000 1.155 104 Y HN 0.637 nan 8.280 nan 0.000 0.478 105 D N 2.227 122.440 120.400 -0.311 0.000 2.196 105 D HA -0.073 4.567 4.640 0.000 0.000 0.228 105 D C 0.013 176.194 176.300 -0.198 0.000 1.028 105 D CA 1.150 55.035 54.000 -0.192 0.000 0.924 105 D CB 0.263 40.966 40.800 -0.162 0.000 1.025 105 D HN 0.579 nan 8.370 nan 0.000 0.438 106 N N 1.050 119.655 118.700 -0.158 0.000 2.994 106 N HA 0.123 4.863 4.740 0.000 0.000 0.306 106 N C -0.812 174.504 175.510 -0.323 0.000 1.348 106 N CA 0.157 53.119 53.050 -0.147 0.000 1.109 106 N CB 0.691 39.207 38.487 0.048 0.000 1.415 106 N HN 0.241 nan 8.380 nan 0.000 0.529 107 K N 0.743 120.763 120.400 -0.635 0.000 2.523 107 K HA 0.412 4.732 4.320 0.000 0.000 0.257 107 K C -2.805 173.447 176.600 -0.580 0.000 0.932 107 K CA -1.482 54.530 56.287 -0.458 0.000 0.812 107 K CB 3.163 35.533 32.500 -0.216 0.000 1.326 107 K HN -0.033 nan 8.250 nan 0.000 0.433 108 P HA 0.220 nan 4.420 nan 0.000 0.281 108 P C -1.214 176.015 177.300 -0.118 0.000 1.249 108 P CA -0.298 62.726 63.100 -0.127 0.000 0.810 108 P CB 1.120 32.864 31.700 0.072 0.000 1.008 109 E N 0.679 120.822 120.200 -0.095 0.000 2.308 109 E HA 0.468 4.818 4.350 0.000 0.000 0.275 109 E C -1.363 175.101 176.600 -0.228 0.000 0.890 109 E CA -0.862 55.415 56.400 -0.205 0.000 0.754 109 E CB 1.977 31.558 29.700 -0.199 0.000 1.207 109 E HN 0.228 nan 8.360 nan 0.000 0.426 110 L N 3.371 124.373 121.223 -0.368 0.000 2.333 110 L HA 0.504 4.844 4.340 0.000 0.000 0.280 110 L C -1.933 174.676 176.870 -0.435 0.000 1.004 110 L CA -0.508 54.178 54.840 -0.257 0.000 0.820 110 L CB 0.703 42.679 42.059 -0.139 0.000 1.247 110 L HN 0.447 nan 8.230 nan 0.000 0.416 111 Y N 3.126 123.431 120.300 0.009 0.000 2.391 111 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 111 Y C -0.206 175.713 175.900 0.032 0.000 0.965 111 Y CA -0.493 57.614 58.100 0.011 0.000 1.067 111 Y CB 1.901 40.380 38.460 0.030 0.000 1.199 111 Y HN 0.530 nan 8.280 nan 0.000 0.450 112 Q N 3.915 123.815 119.800 0.167 0.000 2.316 112 Q HA 0.740 5.080 4.340 0.000 0.000 0.264 112 Q C -1.607 174.510 176.000 0.193 0.000 0.987 112 Q CA -0.585 55.288 55.803 0.118 0.000 0.852 112 Q CB 1.317 30.024 28.738 -0.051 0.000 1.287 112 Q HN 0.755 nan 8.270 nan 0.000 0.448 113 I N 3.624 124.383 120.570 0.316 0.000 2.548 113 I HA 0.216 4.386 4.170 0.000 0.000 0.287 113 I C -0.724 175.526 176.117 0.222 0.000 1.103 113 I CA -0.984 60.450 61.300 0.223 0.000 1.049 113 I CB 1.777 39.867 38.000 0.150 0.000 1.232 113 I HN 0.671 nan 8.210 nan 0.000 0.429 114 D N 4.551 125.047 120.400 0.161 0.000 2.451 114 D HA 0.055 4.695 4.640 0.000 0.000 0.259 114 D C 0.947 177.229 176.300 -0.030 0.000 1.201 114 D CA -0.364 53.665 54.000 0.048 0.000 1.028 114 D CB 0.425 41.282 40.800 0.096 0.000 1.095 114 D HN 0.633 nan 8.370 nan 0.000 0.539 115 Y N -1.517 118.702 120.300 -0.134 0.000 2.483 115 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 115 Y C 1.534 177.375 175.900 -0.099 0.000 1.143 115 Y CA 0.626 58.636 58.100 -0.150 0.000 1.289 115 Y CB -0.438 37.934 38.460 -0.146 0.000 0.983 115 Y HN 0.196 nan 8.280 nan 0.000 0.556 116 L N 0.766 121.595 121.223 -0.656 0.000 2.478 116 L HA 0.214 4.554 4.340 0.000 0.000 0.223 116 L C 1.646 178.384 176.870 -0.220 0.000 1.140 116 L CA 0.828 55.376 54.840 -0.487 0.000 0.842 116 L CB -0.505 41.263 42.059 -0.486 0.000 0.953 116 L HN 0.635 nan 8.230 nan 0.000 0.452 117 G N 0.273 108.981 108.800 -0.155 0.000 2.141 117 G HA2 -0.211 3.749 3.960 0.000 0.000 0.195 117 G HA3 -0.211 3.749 3.960 0.000 0.000 0.195 117 G C 0.135 175.000 174.900 -0.057 0.000 1.012 117 G CA -0.041 45.012 45.100 -0.079 0.000 0.696 117 G HN 0.217 nan 8.290 nan 0.000 0.508 118 T N 0.948 115.467 114.554 -0.058 0.000 2.723 118 T HA 0.497 4.847 4.350 0.000 0.000 0.297 118 T C 0.202 174.913 174.700 0.019 0.000 0.925 118 T CA 0.158 62.241 62.100 -0.027 0.000 1.030 118 T CB 1.726 70.574 68.868 -0.034 0.000 0.905 118 T HN 0.482 nan 8.240 nan 0.000 0.502 119 K N 2.679 123.091 120.400 0.020 0.000 2.207 119 K HA 0.769 5.089 4.320 0.000 0.000 0.255 119 K C -1.517 175.117 176.600 0.057 0.000 0.941 119 K CA -0.771 55.548 56.287 0.052 0.000 0.825 119 K CB 1.720 34.241 32.500 0.034 0.000 1.119 119 K HN 0.393 nan 8.250 nan 0.000 0.430 120 V N 2.308 122.275 119.914 0.089 0.000 3.048 120 V HA 0.271 4.391 4.120 0.000 0.000 0.303 120 V C -1.559 174.583 176.094 0.080 0.000 1.214 120 V CA -0.730 61.603 62.300 0.056 0.000 0.984 120 V CB 2.131 33.944 31.823 -0.017 0.000 1.054 120 V HN 0.926 nan 8.190 nan 0.000 0.430 121 E N 4.427 124.641 120.200 0.023 0.000 2.191 121 E HA 0.702 5.052 4.350 0.000 0.000 0.278 121 E C -1.690 174.783 176.600 -0.212 0.000 0.972 121 E CA -0.363 55.953 56.400 -0.139 0.000 0.804 121 E CB 1.615 31.203 29.700 -0.186 0.000 1.110 121 E HN 0.593 nan 8.360 nan 0.000 0.394 122 L N 3.676 124.731 121.223 -0.280 0.000 2.403 122 L HA 0.378 4.718 4.340 0.000 0.000 0.253 122 L C -2.130 174.525 176.870 -0.359 0.000 1.045 122 L CA -1.956 52.677 54.840 -0.344 0.000 0.845 122 L CB 2.089 43.910 42.059 -0.397 0.000 1.447 122 L HN 0.342 nan 8.230 nan 0.000 0.411 123 P HA -0.008 nan 4.420 nan 0.000 0.220 123 P C -1.338 175.766 177.300 -0.327 0.000 1.152 123 P CA 0.978 63.806 63.100 -0.454 0.000 0.812 123 P CB 0.174 31.394 31.700 -0.801 0.000 0.792 124 Y N -4.504 115.588 120.300 -0.348 0.000 2.620 124 Y HA 0.739 5.289 4.550 0.000 0.000 0.331 124 Y C -0.423 175.406 175.900 -0.119 0.000 1.173 124 Y CA -1.519 56.464 58.100 -0.195 0.000 1.076 124 Y CB 0.469 38.822 38.460 -0.178 0.000 1.336 124 Y HN -0.056 nan 8.280 nan 0.000 0.459 125 G N 0.101 108.997 108.800 0.160 0.000 2.600 125 G HA2 0.911 4.871 3.960 0.000 0.000 0.293 125 G HA3 0.911 4.871 3.960 0.000 0.000 0.293 125 G C -1.968 173.055 174.900 0.205 0.000 1.408 125 G CA -0.461 44.762 45.100 0.205 0.000 0.782 125 G HN 1.494 nan 8.290 nan 0.000 0.482 126 A N -0.757 122.133 122.820 0.116 0.000 2.588 126 A HA 0.881 5.201 4.320 0.000 0.000 0.290 126 A C -1.683 175.767 177.584 -0.223 0.000 1.136 126 A CA -0.642 51.351 52.037 -0.073 0.000 0.681 126 A CB 1.567 20.469 19.000 -0.163 0.000 1.282 126 A HN 0.819 nan 8.150 nan 0.000 0.421 127 H N -0.877 118.203 119.070 0.017 0.000 2.821 127 H HA 0.654 5.210 4.556 0.000 0.000 0.373 127 H C 0.761 176.085 175.328 -0.007 0.000 1.165 127 H CA 0.495 56.556 56.048 0.022 0.000 1.154 127 H CB 1.640 31.425 29.762 0.039 0.000 1.765 127 H HN 1.941 nan 8.280 nan 0.000 0.549 128 G N 0.891 109.766 108.800 0.126 0.000 2.525 128 G HA2 -0.344 3.616 3.960 0.000 0.000 0.248 128 G HA3 -0.344 3.616 3.960 0.000 0.000 0.248 128 G C 0.181 175.062 174.900 -0.032 0.000 1.238 128 G CA 0.554 45.633 45.100 -0.036 0.000 0.926 128 G HN 0.574 nan 8.290 nan 0.000 0.574 129 Y N 1.746 122.154 120.300 0.180 0.000 2.544 129 Y HA 0.156 4.706 4.550 0.000 0.000 0.286 129 Y C 3.210 179.257 175.900 0.245 0.000 1.141 129 Y CA 1.434 59.676 58.100 0.238 0.000 1.299 129 Y CB -0.186 38.353 38.460 0.133 0.000 1.030 129 Y HN 0.403 nan 8.280 nan 0.000 0.543 130 S N -0.045 115.809 115.700 0.256 0.000 2.372 130 S HA -0.278 4.192 4.470 0.000 0.000 0.227 130 S C 2.496 177.036 174.600 -0.100 0.000 1.044 130 S CA 1.511 59.785 58.200 0.123 0.000 1.050 130 S CB -1.043 62.142 63.200 -0.025 0.000 0.901 130 S HN 0.669 nan 8.310 nan 0.000 0.447 131 G N 0.738 109.298 108.800 -0.401 0.000 2.440 131 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 131 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 131 G C 1.112 175.525 174.900 -0.810 0.000 1.154 131 G CA 0.732 45.065 45.100 -1.279 0.000 0.767 131 G HN 0.489 nan 8.290 nan 0.000 0.552 132 F N -0.236 119.501 119.950 -0.356 0.000 2.192 132 F HA -0.093 4.434 4.527 0.000 0.000 0.301 132 F C 2.288 177.908 175.800 -0.300 0.000 1.079 132 F CA 1.290 59.114 58.000 -0.295 0.000 1.303 132 F CB -0.246 38.529 39.000 -0.375 0.000 1.024 132 F HN 0.197 nan 8.300 nan 0.000 0.494 133 Y N -1.620 118.734 120.300 0.090 0.000 2.479 133 Y HA -0.009 4.541 4.550 0.000 0.000 0.283 133 Y C 2.560 178.473 175.900 0.023 0.000 1.109 133 Y CA 1.052 59.190 58.100 0.064 0.000 1.239 133 Y CB -0.956 37.537 38.460 0.056 0.000 1.108 133 Y HN 0.013 nan 8.280 nan 0.000 0.548 134 T N -3.279 111.337 114.554 0.103 0.000 3.051 134 T HA -0.010 4.340 4.350 0.000 0.000 0.255 134 T C 1.509 176.296 174.700 0.145 0.000 1.085 134 T CA 0.326 62.467 62.100 0.069 0.000 1.109 134 T CB -0.558 68.311 68.868 0.002 0.000 0.921 134 T HN 0.005 nan 8.240 nan 0.000 0.488 135 F N 3.341 123.334 119.950 0.072 0.000 2.234 135 F HA 0.040 4.567 4.527 0.000 0.000 0.299 135 F C 2.927 178.767 175.800 0.067 0.000 1.087 135 F CA 0.394 58.436 58.000 0.070 0.000 1.340 135 F CB -1.042 37.983 39.000 0.042 0.000 1.031 135 F HN 0.406 nan 8.300 nan 0.000 0.500 136 S N -0.073 115.777 115.700 0.250 0.000 2.402 136 S HA -0.124 4.346 4.470 0.000 0.000 0.229 136 S C 2.086 176.787 174.600 0.169 0.000 1.021 136 S CA 0.831 59.130 58.200 0.166 0.000 0.974 136 S CB -0.901 62.367 63.200 0.114 0.000 0.800 136 S HN 0.393 nan 8.310 nan 0.000 0.484 137 L N 0.559 121.897 121.223 0.191 0.000 2.044 137 L HA 0.025 4.365 4.340 0.000 0.000 0.205 137 L C 2.669 179.694 176.870 0.259 0.000 1.075 137 L CA 1.078 56.075 54.840 0.261 0.000 0.747 137 L CB -0.661 41.519 42.059 0.203 0.000 0.903 137 L HN 0.299 nan 8.230 nan 0.000 0.435 138 L N -0.452 120.822 121.223 0.085 0.000 2.017 138 L HA -0.225 4.115 4.340 0.000 0.000 0.208 138 L C 2.287 179.094 176.870 -0.106 0.000 1.073 138 L CA 1.110 55.827 54.840 -0.205 0.000 0.745 138 L CB -0.696 40.918 42.059 -0.742 0.000 0.894 138 L HN 0.253 nan 8.230 nan 0.000 0.432 139 D N -1.154 119.289 120.400 0.071 0.000 2.190 139 D HA -0.239 4.401 4.640 0.000 0.000 0.200 139 D C 1.927 178.331 176.300 0.174 0.000 0.992 139 D CA 1.459 55.568 54.000 0.181 0.000 0.854 139 D CB -0.066 40.830 40.800 0.158 0.000 0.936 139 D HN 0.402 nan 8.370 nan 0.000 0.462 140 H N -0.133 118.948 119.070 0.018 0.000 2.266 140 H HA -0.006 4.550 4.556 0.000 0.000 0.308 140 H C 1.554 176.782 175.328 -0.167 0.000 1.057 140 H CA 1.757 57.739 56.048 -0.111 0.000 1.330 140 H CB -0.317 29.314 29.762 -0.219 0.000 1.400 140 H HN 0.175 nan 8.280 nan 0.000 0.503 141 H N -1.788 117.272 119.070 -0.018 0.000 2.548 141 H HA 0.044 4.600 4.556 0.000 0.000 0.268 141 H C -0.172 175.128 175.328 -0.046 0.000 0.975 141 H CA 0.342 56.331 56.048 -0.099 0.000 1.195 141 H CB -0.286 29.457 29.762 -0.033 0.000 1.397 141 H HN 0.299 nan 8.280 nan 0.000 0.572 142 Y N 2.407 122.704 120.300 -0.006 0.000 2.511 142 Y HA 0.196 4.746 4.550 0.000 0.000 0.332 142 Y C -0.179 175.735 175.900 0.023 0.000 1.177 142 Y CA -0.476 57.620 58.100 -0.007 0.000 1.422 142 Y CB 0.352 38.791 38.460 -0.035 0.000 1.271 142 Y HN -0.018 nan 8.280 nan 0.000 0.550 143 R N 6.464 126.409 120.500 -0.924 0.000 2.604 143 R HA 0.244 4.584 4.340 0.000 0.000 0.281 143 R C -2.318 173.459 176.300 -0.873 0.000 1.020 143 R CA -2.325 53.393 56.100 -0.637 0.000 0.899 143 R CB 1.312 31.434 30.300 -0.297 0.000 1.205 143 R HN 0.413 nan 8.270 nan 0.000 0.450 144 P HA -0.131 nan 4.420 nan 0.000 0.219 144 P C 0.367 177.598 177.300 -0.116 0.000 1.146 144 P CA 1.206 64.206 63.100 -0.167 0.000 0.808 144 P CB 0.308 32.003 31.700 -0.008 0.000 0.779 145 D N -2.529 117.791 120.400 -0.133 0.000 2.342 145 D HA 0.025 4.665 4.640 0.000 0.000 0.221 145 D C 0.511 176.766 176.300 -0.076 0.000 1.101 145 D CA -0.106 53.849 54.000 -0.075 0.000 0.837 145 D CB -0.943 39.824 40.800 -0.055 0.000 0.938 145 D HN 0.121 nan 8.370 nan 0.000 0.508 146 M N 1.208 120.734 119.600 -0.123 0.000 2.252 146 M HA 0.060 4.540 4.480 0.000 0.000 0.329 146 M C 0.841 177.126 176.300 -0.024 0.000 1.101 146 M CA 0.417 55.666 55.300 -0.086 0.000 1.117 146 M CB 0.612 33.144 32.600 -0.114 0.000 1.563 146 M HN 0.064 nan 8.290 nan 0.000 0.445 147 T N -1.283 113.265 114.554 -0.010 0.000 2.874 147 T HA 0.199 4.549 4.350 0.000 0.000 0.281 147 T C 1.018 175.734 174.700 0.027 0.000 0.994 147 T CA -0.816 61.290 62.100 0.010 0.000 1.015 147 T CB 1.047 69.918 68.868 0.006 0.000 1.028 147 T HN 0.680 nan 8.240 nan 0.000 0.523 148 T N 0.445 115.021 114.554 0.037 0.000 2.803 148 T HA -0.104 4.246 4.350 0.000 0.000 0.269 148 T C 1.777 176.507 174.700 0.050 0.000 1.052 148 T CA 1.770 63.900 62.100 0.051 0.000 1.136 148 T CB -0.417 68.479 68.868 0.047 0.000 0.864 148 T HN 0.840 nan 8.240 nan 0.000 0.467 149 E N 1.489 121.709 120.200 0.034 0.000 2.077 149 E HA -0.131 4.219 4.350 0.000 0.000 0.193 149 E C 2.056 178.673 176.600 0.027 0.000 0.989 149 E CA 1.401 57.819 56.400 0.029 0.000 0.800 149 E CB -0.136 29.572 29.700 0.014 0.000 0.746 149 E HN 0.591 nan 8.360 nan 0.000 0.452 150 E N -0.650 119.562 120.200 0.019 0.000 2.150 150 E HA -0.070 4.280 4.350 0.000 0.000 0.193 150 E C 2.064 178.683 176.600 0.031 0.000 0.985 150 E CA 0.748 57.154 56.400 0.011 0.000 0.814 150 E CB -0.246 29.450 29.700 -0.007 0.000 0.752 150 E HN 0.417 nan 8.360 nan 0.000 0.466 151 G N 1.823 110.654 108.800 0.052 0.000 2.433 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 151 G C 1.591 176.551 174.900 0.101 0.000 1.186 151 G CA 0.471 45.622 45.100 0.084 0.000 0.779 151 G HN 0.090 nan 8.290 nan 0.000 0.543 152 L N 0.540 121.832 121.223 0.115 0.000 2.189 152 L HA -0.099 4.241 4.340 0.000 0.000 0.214 152 L C 2.340 179.311 176.870 0.169 0.000 1.097 152 L CA 1.069 56.023 54.840 0.190 0.000 0.764 152 L CB -0.302 41.868 42.059 0.184 0.000 0.900 152 L HN 0.133 nan 8.230 nan 0.000 0.436 153 D N -0.393 120.051 120.400 0.073 0.000 2.162 153 D HA -0.120 4.520 4.640 0.000 0.000 0.203 153 D C 2.026 178.338 176.300 0.019 0.000 0.967 153 D CA 0.757 54.769 54.000 0.021 0.000 0.840 153 D CB -0.018 40.774 40.800 -0.014 0.000 0.972 153 D HN 0.126 nan 8.370 nan 0.000 0.482 154 L N 0.711 121.949 121.223 0.024 0.000 2.093 154 L HA -0.010 4.330 4.340 0.000 0.000 0.208 154 L C 2.021 178.922 176.870 0.051 0.000 1.085 154 L CA 1.211 56.052 54.840 0.002 0.000 0.755 154 L CB -0.584 41.491 42.059 0.027 0.000 0.904 154 L HN 0.022 nan 8.230 nan 0.000 0.435 155 L N -0.521 120.768 121.223 0.110 0.000 2.056 155 L HA -0.248 4.092 4.340 0.000 0.000 0.207 155 L C 2.679 179.689 176.870 0.233 0.000 1.078 155 L CA 1.693 56.617 54.840 0.140 0.000 0.749 155 L CB -0.347 41.797 42.059 0.142 0.000 0.901 155 L HN 0.359 nan 8.230 nan 0.000 0.433 156 K N -0.198 120.403 120.400 0.336 0.000 2.063 156 K HA -0.271 4.049 4.320 0.000 0.000 0.208 156 K C 2.127 178.812 176.600 0.142 0.000 1.048 156 K CA 1.757 58.229 56.287 0.308 0.000 0.928 156 K CB -0.171 32.341 32.500 0.020 0.000 0.713 156 K HN 0.183 nan 8.250 nan 0.000 0.442 157 L N 1.168 122.431 121.223 0.066 0.000 2.046 157 L HA -0.181 4.159 4.340 0.000 0.000 0.208 157 L C 2.167 179.072 176.870 0.057 0.000 1.077 157 L CA 1.620 56.474 54.840 0.023 0.000 0.747 157 L CB -0.643 41.383 42.059 -0.054 0.000 0.896 157 L HN 0.314 nan 8.230 nan 0.000 0.432 158 C N -1.757 117.586 119.300 0.072 0.000 2.432 158 C HA -0.137 4.323 4.460 0.000 0.000 0.277 158 C C 2.716 177.756 174.990 0.085 0.000 1.249 158 C CA 0.969 60.031 59.018 0.073 0.000 1.725 158 C CB -0.837 26.938 27.740 0.058 0.000 2.028 158 C HN 0.468 nan 8.230 nan 0.000 0.477 159 V N 0.672 120.660 119.914 0.122 0.000 2.490 159 V HA -0.268 3.852 4.120 0.000 0.000 0.250 159 V C 2.397 178.598 176.094 0.178 0.000 1.061 159 V CA 1.868 64.273 62.300 0.176 0.000 1.064 159 V CB -0.823 31.160 31.823 0.267 0.000 0.670 159 V HN 0.653 nan 8.190 nan 0.000 0.461 160 Q N -0.412 119.462 119.800 0.123 0.000 2.123 160 Q HA -0.215 4.125 4.340 0.000 0.000 0.199 160 Q C 2.298 178.331 176.000 0.055 0.000 0.966 160 Q CA 1.444 57.294 55.803 0.078 0.000 0.845 160 Q CB -0.122 28.645 28.738 0.049 0.000 0.907 160 Q HN 0.625 nan 8.270 nan 0.000 0.439 161 E N 1.328 121.563 120.200 0.058 0.000 2.106 161 E HA -0.127 4.223 4.350 0.000 0.000 0.192 161 E C 1.735 178.326 176.600 -0.015 0.000 0.984 161 E CA 0.935 57.362 56.400 0.044 0.000 0.806 161 E CB -0.180 29.569 29.700 0.082 0.000 0.750 161 E HN 0.290 nan 8.360 nan 0.000 0.458 162 L N 0.253 121.471 121.223 -0.009 0.000 2.093 162 L HA -0.114 4.226 4.340 0.000 0.000 0.208 162 L C 2.306 179.190 176.870 0.023 0.000 1.085 162 L CA 1.521 56.303 54.840 -0.097 0.000 0.755 162 L CB -0.335 41.724 42.059 -0.001 0.000 0.904 162 L HN 0.189 nan 8.230 nan 0.000 0.435 163 E N -0.341 119.919 120.200 0.099 0.000 2.274 163 E HA -0.201 4.149 4.350 0.000 0.000 0.194 163 E C 2.003 178.578 176.600 -0.042 0.000 0.996 163 E CA 0.571 56.974 56.400 0.006 0.000 0.840 163 E CB 0.181 29.863 29.700 -0.031 0.000 0.772 163 E HN 0.333 nan 8.360 nan 0.000 0.491 164 K N 0.522 120.902 120.400 -0.033 0.000 2.044 164 K HA -0.012 4.308 4.320 0.000 0.000 0.204 164 K C 1.938 178.512 176.600 -0.045 0.000 1.045 164 K CA 0.561 56.829 56.287 -0.031 0.000 0.951 164 K CB 0.355 32.852 32.500 -0.006 0.000 0.738 164 K HN -0.103 nan 8.250 nan 0.000 0.443 165 R N -0.012 120.440 120.500 -0.080 0.000 2.223 165 R HA 0.188 4.528 4.340 0.000 0.000 0.198 165 R C 0.901 177.111 176.300 -0.150 0.000 0.984 165 R CA 0.176 56.236 56.100 -0.068 0.000 1.018 165 R CB -0.076 30.253 30.300 0.049 0.000 0.945 165 R HN 0.285 nan 8.270 nan 0.000 0.479 166 M N 1.801 121.202 119.600 -0.332 0.000 2.228 166 M HA 0.084 4.564 4.480 0.000 0.000 0.351 166 M C -1.286 174.972 176.300 -0.070 0.000 1.233 166 M CA -1.355 53.789 55.300 -0.260 0.000 1.129 166 M CB 1.062 33.499 32.600 -0.272 0.000 1.604 166 M HN -0.210 nan 8.290 nan 0.000 0.457 167 P HA 0.004 nan 4.420 nan 0.000 0.219 167 P C -0.064 177.236 177.300 -0.000 0.000 1.150 167 P CA 1.070 64.162 63.100 -0.013 0.000 0.814 167 P CB 0.261 31.952 31.700 -0.014 0.000 0.787 168 M N -0.231 119.389 119.600 0.033 0.000 2.342 168 M HA 0.161 4.641 4.480 0.000 0.000 0.332 168 M C -0.050 176.275 176.300 0.042 0.000 1.166 168 M CA -0.324 55.007 55.300 0.052 0.000 1.086 168 M CB 0.608 33.266 32.600 0.096 0.000 1.541 168 M HN -0.205 nan 8.290 nan 0.000 0.462 169 D N 2.551 122.944 120.400 -0.011 0.000 2.456 169 D HA 0.193 4.833 4.640 0.000 0.000 0.219 169 D C 0.115 176.367 176.300 -0.081 0.000 1.126 169 D CA -0.422 53.500 54.000 -0.130 0.000 0.890 169 D CB 0.117 40.849 40.800 -0.114 0.000 1.025 169 D HN 0.424 nan 8.370 nan 0.000 0.511 170 F N 1.630 121.572 119.950 -0.014 0.000 2.804 170 F HA 0.300 4.827 4.527 0.000 0.000 0.303 170 F C 0.880 176.677 175.800 -0.006 0.000 1.154 170 F CA -0.764 57.232 58.000 -0.007 0.000 1.401 170 F CB -0.136 38.859 39.000 -0.008 0.000 1.106 170 F HN 0.009 nan 8.300 nan 0.000 0.568 171 K N 1.113 121.381 120.400 -0.221 0.000 3.096 171 K HA -0.149 4.171 4.320 0.000 0.000 0.266 171 K C 0.783 177.357 176.600 -0.044 0.000 1.043 171 K CA 0.761 56.974 56.287 -0.124 0.000 0.758 171 K CB -2.141 30.350 32.500 -0.015 0.000 1.260 171 K HN 1.119 nan 8.250 nan 0.000 0.481 172 G N -1.812 106.903 108.800 -0.141 0.000 2.877 172 G HA2 -0.196 3.764 3.960 0.000 0.000 0.279 172 G HA3 -0.196 3.764 3.960 0.000 0.000 0.279 172 G C -0.063 175.015 174.900 0.296 0.000 1.431 172 G CA -0.016 45.160 45.100 0.127 0.000 0.883 172 G HN 1.126 nan 8.290 nan 0.000 0.547 173 V N -2.189 117.839 119.914 0.190 0.000 3.046 173 V HA 0.878 4.998 4.120 0.000 0.000 0.316 173 V C 0.462 176.529 176.094 -0.046 0.000 1.104 173 V CA -1.398 60.927 62.300 0.042 0.000 1.006 173 V CB 2.075 33.850 31.823 -0.079 0.000 1.058 173 V HN 1.014 nan 8.190 nan 0.000 0.440 174 I N 1.865 122.386 120.570 -0.081 0.000 2.404 174 I HA 0.580 4.750 4.170 0.000 0.000 0.293 174 I C -0.642 175.387 176.117 -0.146 0.000 0.992 174 I CA -0.811 60.441 61.300 -0.079 0.000 1.149 174 I CB 1.980 39.952 38.000 -0.047 0.000 1.315 174 I HN 0.475 nan 8.210 nan 0.000 0.446 175 V N 6.636 126.455 119.914 -0.158 0.000 2.667 175 V HA 0.530 4.651 4.120 0.000 0.000 0.308 175 V C -0.200 175.853 176.094 -0.068 0.000 1.048 175 V CA -0.776 61.420 62.300 -0.173 0.000 0.928 175 V CB 2.008 33.660 31.823 -0.285 0.000 1.004 175 V HN 0.649 nan 8.190 nan 0.000 0.444 176 K N 3.860 124.230 120.400 -0.050 0.000 2.498 176 K HA 0.678 4.998 4.320 0.000 0.000 0.254 176 K C -1.612 174.990 176.600 0.003 0.000 0.933 176 K CA -0.671 55.606 56.287 -0.016 0.000 0.806 176 K CB 2.904 35.394 32.500 -0.017 0.000 1.301 176 K HN 0.476 nan 8.250 nan 0.000 0.432 177 I N 2.037 122.616 120.570 0.015 0.000 2.474 177 I HA 0.376 4.546 4.170 0.000 0.000 0.294 177 I C -0.593 175.542 176.117 0.030 0.000 1.005 177 I CA -1.318 60.000 61.300 0.029 0.000 1.113 177 I CB 2.017 40.037 38.000 0.032 0.000 1.289 177 I HN 0.154 nan 8.210 nan 0.000 0.436 178 V N 4.748 124.696 119.914 0.057 0.000 2.409 178 V HA 0.454 4.574 4.120 0.000 0.000 0.291 178 V C -0.771 175.388 176.094 0.108 0.000 1.020 178 V CA -0.395 61.951 62.300 0.077 0.000 0.848 178 V CB 1.402 33.292 31.823 0.111 0.000 0.990 178 V HN 0.928 nan 8.190 nan 0.000 0.430 179 D N 2.676 123.091 120.400 0.024 0.000 2.752 179 D HA 0.297 4.937 4.640 0.000 0.000 0.313 179 D C 0.878 176.886 176.300 -0.485 0.000 1.225 179 D CA -0.638 53.257 54.000 -0.175 0.000 0.976 179 D CB 0.907 41.616 40.800 -0.153 0.000 1.443 179 D HN 0.355 nan 8.370 nan 0.000 0.515 180 K N -0.756 118.942 120.400 -1.170 0.000 2.228 180 K HA -0.138 4.182 4.320 0.000 0.000 0.205 180 K C -0.306 176.182 176.600 -0.187 0.000 1.045 180 K CA 1.125 56.869 56.287 -0.904 0.000 0.931 180 K CB -0.503 31.581 32.500 -0.692 0.000 0.727 180 K HN 0.393 nan 8.250 nan 0.000 0.458 184 I N 1.285 121.789 120.570 -0.110 0.000 2.406 184 I HA 0.584 4.754 4.170 0.000 0.000 0.290 184 I C 0.156 176.251 176.117 -0.038 0.000 0.999 184 I CA -0.755 60.515 61.300 -0.051 0.000 1.124 184 I CB 2.094 40.070 38.000 -0.040 0.000 1.289 184 I HN 0.709 nan 8.210 nan 0.000 0.441 185 R N 4.619 125.108 120.500 -0.020 0.000 2.837 185 R HA 0.635 4.975 4.340 0.000 0.000 0.271 185 R C -1.243 175.056 176.300 -0.001 0.000 0.993 185 R CA -0.991 55.102 56.100 -0.012 0.000 0.931 185 R CB 1.878 32.172 30.300 -0.010 0.000 1.206 185 R HN 0.571 nan 8.270 nan 0.000 0.474 186 Q N 1.744 121.546 119.800 0.004 0.000 2.322 186 Q HA 0.272 4.612 4.340 0.000 0.000 0.265 186 Q C -0.946 175.070 176.000 0.027 0.000 0.985 186 Q CA -0.890 54.919 55.803 0.010 0.000 0.849 186 Q CB 2.068 30.810 28.738 0.005 0.000 1.274 186 Q HN 0.587 nan 8.270 nan 0.000 0.449 187 V N 5.533 125.473 119.914 0.043 0.000 2.180 187 V HA -0.072 4.048 4.120 0.000 0.000 0.238 187 V C 0.775 176.924 176.094 0.093 0.000 1.337 187 V CA 0.424 62.774 62.300 0.082 0.000 1.338 187 V CB -0.767 31.143 31.823 0.145 0.000 1.431 187 V HN 0.876 nan 8.190 nan 0.000 0.498 188 D N 2.242 122.679 120.400 0.062 0.000 2.393 188 D HA -0.187 4.453 4.640 0.000 0.000 0.220 188 D C 0.534 176.879 176.300 0.074 0.000 0.974 188 D CA 0.954 54.989 54.000 0.058 0.000 0.931 188 D CB -0.091 40.730 40.800 0.036 0.000 0.889 188 D HN 0.698 nan 8.370 nan 0.000 0.512 189 D N -1.042 119.413 120.400 0.092 0.000 2.434 189 D HA 0.124 4.764 4.640 0.000 0.000 0.275 189 D C -0.679 175.692 176.300 0.119 0.000 1.172 189 D CA -0.833 53.215 54.000 0.080 0.000 0.916 189 D CB -0.120 40.700 40.800 0.032 0.000 1.041 189 D HN 0.108 nan 8.370 nan 0.000 0.501 190 F N 0.758 120.713 119.950 0.008 0.000 2.871 190 F HA 0.105 4.632 4.527 0.000 0.000 0.344 190 F C 1.570 177.377 175.800 0.011 0.000 1.078 190 F CA -0.005 58.002 58.000 0.012 0.000 1.149 190 F CB 0.763 39.775 39.000 0.019 0.000 1.087 190 F HN -0.036 nan 8.300 nan 0.000 0.557 191 Q N 1.171 121.064 119.800 0.154 0.000 2.500 191 Q HA 0.251 4.591 4.340 0.000 0.000 0.213 191 Q C 0.348 176.354 176.000 0.010 0.000 0.974 191 Q CA 0.986 56.845 55.803 0.093 0.000 0.918 191 Q CB 0.094 28.869 28.738 0.061 0.000 0.980 191 Q HN 0.258 nan 8.270 nan 0.000 0.505 192 A N -0.205 122.582 122.820 -0.054 0.000 2.778 192 A HA 0.136 4.456 4.320 0.000 0.000 0.249 192 A C -0.781 176.715 177.584 -0.146 0.000 1.317 192 A CA -0.665 51.314 52.037 -0.097 0.000 1.170 192 A CB -0.184 18.785 19.000 -0.052 0.000 1.341 192 A HN 0.118 nan 8.150 nan 0.000 0.785 193 Q N 0.000 119.631 119.800 -0.282 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.632 55.803 -0.285 0.000 1.022 193 Q CB 0.000 28.450 28.738 -0.480 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481