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 2gel_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILAIDTAT EACSVALWNN GTINAHFELC PREHTQRILP MVQEILAASG DATA SEQUENCE ASLNEIDALA FGRGPGSFTG VRIGIGIAQG LALGANLPMI GVSTLATMAQ DATA SEQUENCE GAWRKTGATR VLAAIDARMG EVYWAEYQRD AQGVWQGEET EAVLKPERVG DATA SEQUENCE ERLKQLSGEW ATVGTGWSAW PDLAKECGLT LHDGEVSLPA AEDMLPIASQ DATA SEQUENCE KLAAGETVAV EHAEPVYL 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 0.000 176.420 176.300 0.200 0.000 1.140 1 M CA 0.000 55.379 55.300 0.131 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 R N 0.429 121.022 120.500 0.154 0.000 2.670 2 R HA 0.893 5.233 4.340 0.000 0.000 0.289 2 R C -1.404 174.977 176.300 0.135 0.000 0.965 2 R CA -0.860 55.354 56.100 0.189 0.000 0.899 2 R CB 1.876 32.252 30.300 0.128 0.000 1.173 2 R HN 0.627 nan 8.270 nan 0.000 0.456 3 I N 3.663 124.334 120.570 0.167 0.000 2.498 3 I HA 0.320 4.490 4.170 0.000 0.000 0.290 3 I C -0.850 175.335 176.117 0.114 0.000 1.032 3 I CA -0.941 60.401 61.300 0.070 0.000 1.073 3 I CB 1.728 39.686 38.000 -0.070 0.000 1.251 3 I HN 0.425 nan 8.210 nan 0.000 0.426 4 L N 6.146 127.417 121.223 0.080 0.000 2.313 4 L HA 0.875 5.215 4.340 0.000 0.000 0.283 4 L C -0.372 176.543 176.870 0.075 0.000 1.013 4 L CA -0.108 54.784 54.840 0.087 0.000 0.816 4 L CB 1.417 43.521 42.059 0.075 0.000 1.236 4 L HN 0.712 nan 8.230 nan 0.000 0.419 5 A N 6.198 129.068 122.820 0.083 0.000 2.350 5 A HA 0.883 5.203 4.320 0.000 0.000 0.324 5 A C -0.929 176.702 177.584 0.079 0.000 1.118 5 A CA -0.516 51.563 52.037 0.070 0.000 0.783 5 A CB 0.849 19.883 19.000 0.058 0.000 1.236 5 A HN 0.695 nan 8.150 nan 0.000 0.457 6 I N 1.192 121.809 120.570 0.079 0.000 2.569 6 I HA 0.401 4.571 4.170 0.000 0.000 0.290 6 I C -1.414 174.745 176.117 0.069 0.000 1.088 6 I CA -0.409 60.937 61.300 0.077 0.000 1.047 6 I CB 2.531 40.577 38.000 0.077 0.000 1.237 6 I HN 0.760 nan 8.210 nan 0.000 0.421 7 D N 2.948 123.381 120.400 0.055 0.000 2.863 7 D HA 0.490 5.130 4.640 0.000 0.000 0.245 7 D C -0.133 176.186 176.300 0.032 0.000 1.211 7 D CA -0.297 53.728 54.000 0.041 0.000 0.888 7 D CB 1.770 42.595 40.800 0.042 0.000 1.483 7 D HN 0.610 nan 8.370 nan 0.000 0.533 8 T N 0.448 115.012 114.554 0.017 0.000 3.475 8 T HA 0.410 4.760 4.350 0.000 0.000 0.310 8 T C 1.270 175.932 174.700 -0.063 0.000 0.963 8 T CA 0.255 62.366 62.100 0.017 0.000 0.985 8 T CB 0.290 69.152 68.868 -0.011 0.000 1.198 8 T HN 0.276 nan 8.240 nan 0.000 0.508 9 A N 2.019 124.821 122.820 -0.031 0.000 2.015 9 A HA 0.295 4.615 4.320 0.000 0.000 0.219 9 A C 1.742 179.324 177.584 -0.003 0.000 1.163 9 A CA 1.525 53.534 52.037 -0.045 0.000 0.646 9 A CB -0.675 18.301 19.000 -0.039 0.000 0.806 9 A HN 0.811 nan 8.150 nan 0.000 0.448 10 T N -4.295 110.291 114.554 0.053 0.000 2.644 10 T HA 0.459 4.809 4.350 0.000 0.000 0.253 10 T C 0.537 175.342 174.700 0.174 0.000 0.910 10 T CA 0.102 62.264 62.100 0.104 0.000 1.066 10 T CB 0.390 69.322 68.868 0.106 0.000 1.484 10 T HN -0.009 nan 8.240 nan 0.000 0.560 11 E N 0.553 120.835 120.200 0.136 0.000 2.401 11 E HA 0.340 4.690 4.350 0.000 0.000 0.199 11 E C 0.599 177.195 176.600 -0.006 0.000 1.023 11 E CA 0.721 57.179 56.400 0.097 0.000 0.859 11 E CB -0.446 29.291 29.700 0.062 0.000 0.780 11 E HN 0.756 nan 8.360 nan 0.000 0.523 12 A N 0.073 122.876 122.820 -0.028 0.000 2.356 12 A HA 0.645 4.965 4.320 0.000 0.000 0.323 12 A C -0.350 177.124 177.584 -0.184 0.000 1.119 12 A CA -0.774 51.110 52.037 -0.254 0.000 0.790 12 A CB 0.955 19.675 19.000 -0.466 0.000 1.273 12 A HN 0.314 nan 8.150 nan 0.000 0.452 13 C N 0.821 119.936 119.300 -0.308 0.000 2.563 13 C HA 0.976 5.436 4.460 0.000 0.000 0.314 13 C C -0.058 174.788 174.990 -0.240 0.000 1.199 13 C CA -0.335 58.596 59.018 -0.145 0.000 1.564 13 C CB 0.470 28.188 27.740 -0.037 0.000 2.173 13 C HN 1.442 nan 8.230 nan 0.000 0.485 14 S N 1.241 116.891 115.700 -0.083 0.000 2.570 14 S HA 0.887 5.358 4.470 0.000 0.000 0.270 14 S C -1.395 173.242 174.600 0.062 0.000 1.149 14 S CA -0.588 57.600 58.200 -0.020 0.000 0.837 14 S CB 1.257 64.517 63.200 0.101 0.000 1.124 14 S HN 1.293 nan 8.310 nan 0.000 0.465 15 V N 0.270 120.246 119.914 0.103 0.000 2.925 15 V HA 0.992 5.112 4.120 0.000 0.000 0.311 15 V C -0.293 175.880 176.094 0.132 0.000 1.104 15 V CA -0.199 62.169 62.300 0.114 0.000 0.954 15 V CB 1.695 33.589 31.823 0.118 0.000 1.022 15 V HN 1.576 nan 8.190 nan 0.000 0.427 16 A N 3.059 125.951 122.820 0.121 0.000 2.574 16 A HA 0.914 5.234 4.320 0.000 0.000 0.297 16 A C -2.117 175.548 177.584 0.134 0.000 1.062 16 A CA -0.472 51.644 52.037 0.131 0.000 0.686 16 A CB 1.879 20.962 19.000 0.138 0.000 1.285 16 A HN 0.971 nan 8.150 nan 0.000 0.403 17 L N 2.003 123.311 121.223 0.141 0.000 2.409 17 L HA 0.729 5.069 4.340 0.000 0.000 0.272 17 L C -1.333 175.662 176.870 0.209 0.000 0.980 17 L CA -0.392 54.542 54.840 0.156 0.000 0.826 17 L CB 1.579 43.704 42.059 0.110 0.000 1.268 17 L HN 0.808 nan 8.230 nan 0.000 0.407 18 W N 5.992 127.311 121.300 0.033 0.000 2.391 18 W HA 0.449 5.109 4.660 0.000 0.000 0.311 18 W C -1.134 175.400 176.519 0.025 0.000 1.087 18 W CA -0.603 56.759 57.345 0.030 0.000 1.209 18 W CB 1.553 31.031 29.460 0.029 0.000 1.273 18 W HN 0.736 nan 8.180 nan 0.000 0.482 19 N N 5.820 124.492 118.700 -0.045 0.000 2.664 19 N HA 0.136 4.876 4.740 0.000 0.000 0.257 19 N C -0.642 174.769 175.510 -0.166 0.000 1.108 19 N CA -0.108 52.947 53.050 0.007 0.000 0.822 19 N CB -0.049 38.440 38.487 0.003 0.000 1.199 19 N HN 0.446 nan 8.380 nan 0.000 0.529 20 N N 2.542 121.213 118.700 -0.047 0.000 2.727 20 N HA -0.188 4.552 4.740 0.000 0.000 0.249 20 N C 0.945 176.232 175.510 -0.372 0.000 1.048 20 N CA 1.724 54.742 53.050 -0.053 0.000 0.714 20 N CB -1.287 37.189 38.487 -0.017 0.000 0.959 20 N HN 0.987 nan 8.380 nan 0.000 0.544 21 G N -2.722 105.401 108.800 -1.128 0.000 2.317 21 G HA2 -0.315 3.645 3.960 0.000 0.000 0.227 21 G HA3 -0.315 3.645 3.960 0.000 0.000 0.227 21 G C 0.247 174.628 174.900 -0.865 0.000 1.042 21 G CA 0.361 44.702 45.100 -1.266 0.000 0.623 21 G HN 0.516 nan 8.290 nan 0.000 0.509 22 T N 3.630 117.868 114.554 -0.527 0.000 2.769 22 T HA 0.508 4.858 4.350 0.000 0.000 0.293 22 T C 0.436 174.985 174.700 -0.252 0.000 0.931 22 T CA 0.237 62.158 62.100 -0.297 0.000 1.139 22 T CB 0.890 69.654 68.868 -0.174 0.000 0.881 22 T HN 0.288 nan 8.240 nan 0.000 0.532 23 I N 3.760 124.230 120.570 -0.167 0.000 2.437 23 I HA 0.397 4.567 4.170 0.000 0.000 0.298 23 I C 0.389 176.504 176.117 -0.003 0.000 0.984 23 I CA -0.904 60.363 61.300 -0.055 0.000 1.214 23 I CB 1.490 39.484 38.000 -0.009 0.000 1.365 23 I HN 0.564 nan 8.210 nan 0.000 0.469 24 N N 3.285 122.009 118.700 0.040 0.000 2.410 24 N HA 0.724 5.464 4.740 0.000 0.000 0.287 24 N C -1.276 174.286 175.510 0.087 0.000 1.044 24 N CA -0.229 52.852 53.050 0.052 0.000 0.881 24 N CB 1.995 40.509 38.487 0.045 0.000 1.405 24 N HN 0.829 nan 8.380 nan 0.000 0.490 25 A N 1.978 124.859 122.820 0.101 0.000 2.556 25 A HA 0.568 4.888 4.320 0.000 0.000 0.294 25 A C -1.808 175.901 177.584 0.209 0.000 1.091 25 A CA -0.518 51.604 52.037 0.142 0.000 0.704 25 A CB 1.425 20.500 19.000 0.124 0.000 1.300 25 A HN 0.745 nan 8.150 nan 0.000 0.406 26 H N 0.564 119.699 119.070 0.108 0.000 2.865 26 H HA 0.635 5.191 4.556 0.000 0.000 0.362 26 H C -2.399 173.042 175.328 0.189 0.000 1.114 26 H CA -0.432 55.689 56.048 0.122 0.000 1.208 26 H CB 1.685 31.494 29.762 0.077 0.000 1.727 26 H HN 0.687 nan 8.280 nan 0.000 0.534 27 F N 4.397 124.044 119.950 -0.505 0.000 2.578 27 F HA 0.376 4.903 4.527 0.000 0.000 0.311 27 F C -1.625 173.886 175.800 -0.482 0.000 1.094 27 F CA -0.424 57.347 58.000 -0.381 0.000 0.923 27 F CB 1.722 40.635 39.000 -0.146 0.000 1.230 27 F HN 0.708 nan 8.300 nan 0.000 0.450 28 E N 5.688 125.401 120.200 -0.812 0.000 2.375 28 E HA 0.379 4.729 4.350 0.000 0.000 0.280 28 E C -1.965 174.276 176.600 -0.598 0.000 0.972 28 E CA -1.024 55.087 56.400 -0.483 0.000 0.782 28 E CB 1.786 31.323 29.700 -0.272 0.000 1.229 28 E HN 0.712 nan 8.360 nan 0.000 0.439 29 L N 1.734 122.766 121.223 -0.318 0.000 2.462 29 L HA 0.191 4.531 4.340 0.000 0.000 0.272 29 L C -0.060 176.671 176.870 -0.231 0.000 1.166 29 L CA -0.588 54.104 54.840 -0.247 0.000 0.880 29 L CB 0.610 42.617 42.059 -0.086 0.000 1.142 29 L HN 0.627 nan 8.230 nan 0.000 0.473 30 C N 6.273 125.408 119.300 -0.275 0.000 2.307 30 C HA 0.459 4.919 4.460 0.000 0.000 0.340 30 C C -1.493 173.259 174.990 -0.397 0.000 1.275 30 C CA -1.565 57.238 59.018 -0.359 0.000 1.811 30 C CB 0.769 28.216 27.740 -0.487 0.000 2.372 30 C HN 0.590 nan 8.230 nan 0.000 0.531 31 P HA 0.139 nan 4.420 nan 0.000 0.285 31 P C 0.297 177.453 177.300 -0.240 0.000 1.282 31 P CA -0.034 62.946 63.100 -0.200 0.000 0.778 31 P CB 0.401 32.027 31.700 -0.123 0.000 1.222 32 R N -0.859 119.594 120.500 -0.078 0.000 2.377 32 R HA 0.024 4.364 4.340 0.000 0.000 0.207 32 R C 0.123 176.468 176.300 0.076 0.000 1.075 32 R CA 0.931 57.047 56.100 0.027 0.000 1.035 32 R CB -1.183 29.140 30.300 0.038 0.000 0.857 32 R HN 0.272 nan 8.270 nan 0.000 0.475 33 E N 0.158 120.350 120.200 -0.013 0.000 2.402 33 E HA 0.244 4.594 4.350 0.000 0.000 0.244 33 E C -0.630 175.970 176.600 0.000 0.000 0.945 33 E CA -0.469 55.965 56.400 0.057 0.000 0.774 33 E CB 0.344 30.057 29.700 0.022 0.000 1.296 33 E HN 0.240 nan 8.360 nan 0.000 0.414 34 H N 0.895 119.961 119.070 -0.006 0.000 2.344 34 H HA -0.006 4.550 4.556 0.000 0.000 0.307 34 H C 1.803 177.126 175.328 -0.008 0.000 1.057 34 H CA 1.493 57.533 56.048 -0.014 0.000 1.373 34 H CB -0.402 29.350 29.762 -0.017 0.000 1.421 34 H HN 0.522 nan 8.280 nan 0.000 0.532 35 T N 0.760 115.402 114.554 0.147 0.000 2.693 35 T HA -0.367 3.983 4.350 0.000 0.000 0.263 35 T C 1.781 176.510 174.700 0.048 0.000 1.046 35 T CA 2.334 64.477 62.100 0.071 0.000 1.160 35 T CB -0.325 68.572 68.868 0.049 0.000 0.853 35 T HN 0.493 nan 8.240 nan 0.000 0.462 36 Q N -0.668 119.156 119.800 0.040 0.000 2.364 36 Q HA 0.010 4.350 4.340 0.000 0.000 0.209 36 Q C 2.546 178.559 176.000 0.022 0.000 0.977 36 Q CA 0.775 56.593 55.803 0.024 0.000 0.885 36 Q CB 0.013 28.761 28.738 0.016 0.000 0.941 36 Q HN 0.447 nan 8.270 nan 0.000 0.464 37 R N -0.437 120.079 120.500 0.027 0.000 2.225 37 R HA 0.073 4.413 4.340 0.000 0.000 0.194 37 R C 1.909 178.235 176.300 0.043 0.000 0.957 37 R CA 0.241 56.358 56.100 0.029 0.000 1.042 37 R CB 0.065 30.372 30.300 0.013 0.000 1.004 37 R HN 0.189 nan 8.270 nan 0.000 0.509 38 I N 1.352 121.950 120.570 0.046 0.000 2.076 38 I HA -0.302 3.868 4.170 0.000 0.000 0.237 38 I C 2.387 178.529 176.117 0.043 0.000 1.059 38 I CA 1.391 62.721 61.300 0.049 0.000 1.317 38 I CB -0.708 37.319 38.000 0.044 0.000 1.037 38 I HN 0.024 nan 8.210 nan 0.000 0.398 39 L N 0.770 122.012 121.223 0.032 0.000 1.997 39 L HA -0.199 4.141 4.340 0.000 0.000 0.216 39 L C 0.053 176.938 176.870 0.024 0.000 1.074 39 L CA 2.686 57.541 54.840 0.025 0.000 0.763 39 L CB -3.034 39.035 42.059 0.017 0.000 0.890 39 L HN 0.246 nan 8.230 nan 0.000 0.434 40 P HA -0.206 nan 4.420 nan 0.000 0.215 40 P C 2.023 179.333 177.300 0.017 0.000 1.153 40 P CA 1.625 64.733 63.100 0.014 0.000 0.853 40 P CB -0.080 31.626 31.700 0.010 0.000 0.788 41 M N -0.735 118.889 119.600 0.041 0.000 2.080 41 M HA -0.124 4.357 4.480 0.000 0.000 0.260 41 M C 2.311 178.645 176.300 0.058 0.000 1.068 41 M CA 1.656 56.997 55.300 0.068 0.000 1.109 41 M CB -1.020 31.664 32.600 0.141 0.000 1.342 41 M HN -0.217 nan 8.290 nan 0.000 0.405 42 V N 0.516 120.462 119.914 0.053 0.000 2.287 42 V HA -0.300 3.820 4.120 0.000 0.000 0.248 42 V C 2.292 178.407 176.094 0.035 0.000 1.053 42 V CA 1.906 64.235 62.300 0.048 0.000 1.027 42 V CB -0.833 31.015 31.823 0.042 0.000 0.646 42 V HN 0.541 nan 8.190 nan 0.000 0.447 43 Q N -0.612 119.203 119.800 0.024 0.000 2.124 43 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 43 Q C 2.256 178.262 176.000 0.010 0.000 0.977 43 Q CA 1.617 57.430 55.803 0.016 0.000 0.850 43 Q CB -0.181 28.563 28.738 0.010 0.000 0.901 43 Q HN 0.704 nan 8.270 nan 0.000 0.429 44 E N 0.804 121.006 120.200 0.003 0.000 2.031 44 E HA -0.166 4.184 4.350 0.000 0.000 0.193 44 E C 2.039 178.639 176.600 0.001 0.000 0.994 44 E CA 0.776 57.169 56.400 -0.012 0.000 0.800 44 E CB -0.091 29.581 29.700 -0.046 0.000 0.752 44 E HN 0.298 nan 8.360 nan 0.000 0.447 45 I N 1.046 121.628 120.570 0.020 0.000 2.163 45 I HA -0.315 3.855 4.170 0.000 0.000 0.243 45 I C 2.304 178.443 176.117 0.036 0.000 1.085 45 I CA 1.024 62.347 61.300 0.038 0.000 1.347 45 I CB -0.004 38.036 38.000 0.068 0.000 1.044 45 I HN 0.131 nan 8.210 nan 0.000 0.408 46 L N 0.039 121.282 121.223 0.035 0.000 2.046 46 L HA -0.236 4.104 4.340 0.000 0.000 0.208 46 L C 2.742 179.626 176.870 0.023 0.000 1.077 46 L CA 1.458 56.318 54.840 0.033 0.000 0.747 46 L CB -0.738 41.340 42.059 0.031 0.000 0.896 46 L HN 0.267 nan 8.230 nan 0.000 0.432 47 A N -0.118 122.711 122.820 0.016 0.000 1.902 47 A HA -0.166 4.154 4.320 0.000 0.000 0.217 47 A C 2.536 180.125 177.584 0.008 0.000 1.181 47 A CA 1.628 53.671 52.037 0.009 0.000 0.623 47 A CB -0.771 18.231 19.000 0.004 0.000 0.818 47 A HN 0.401 nan 8.150 nan 0.000 0.443 48 A N 0.259 123.083 122.820 0.007 0.000 1.948 48 A HA -0.118 4.202 4.320 0.000 0.000 0.220 48 A C 2.249 179.838 177.584 0.008 0.000 1.177 48 A CA 2.309 54.349 52.037 0.006 0.000 0.636 48 A CB -0.791 18.213 19.000 0.007 0.000 0.815 48 A HN 1.115 nan 8.150 nan 0.000 0.449 49 S N -1.708 114.001 115.700 0.014 0.000 2.597 49 S HA 0.417 4.887 4.470 0.000 0.000 0.224 49 S C 1.102 175.710 174.600 0.014 0.000 0.955 49 S CA 0.758 58.967 58.200 0.014 0.000 0.933 49 S CB -0.518 62.695 63.200 0.022 0.000 0.788 49 S HN 1.907 nan 8.310 nan 0.000 0.488 50 G N 0.845 109.652 108.800 0.012 0.000 2.366 50 G HA2 0.006 3.966 3.960 0.000 0.000 0.299 50 G HA3 0.006 3.966 3.960 0.000 0.000 0.299 50 G C 0.120 175.030 174.900 0.016 0.000 1.020 50 G CA 0.094 45.201 45.100 0.012 0.000 1.026 50 G HN 1.326 nan 8.290 nan 0.000 0.512 51 A N -0.807 122.026 122.820 0.021 0.000 2.374 51 A HA 0.927 5.247 4.320 0.000 0.000 0.317 51 A C 0.218 177.816 177.584 0.025 0.000 1.094 51 A CA 0.443 52.496 52.037 0.026 0.000 0.765 51 A CB 1.878 20.900 19.000 0.036 0.000 1.268 51 A HN 1.474 nan 8.150 nan 0.000 0.438 52 S N 0.589 116.304 115.700 0.024 0.000 2.608 52 S HA 0.413 4.883 4.470 0.000 0.000 0.291 52 S C 1.006 175.621 174.600 0.025 0.000 1.146 52 S CA -0.696 57.516 58.200 0.021 0.000 1.043 52 S CB 0.842 64.052 63.200 0.018 0.000 1.037 52 S HN 0.755 nan 8.310 nan 0.000 0.520 53 L N 3.092 124.329 121.223 0.023 0.000 2.131 53 L HA -0.046 4.294 4.340 0.000 0.000 0.210 53 L C 1.372 178.256 176.870 0.024 0.000 1.092 53 L CA 1.771 56.626 54.840 0.025 0.000 0.759 53 L CB -1.230 40.841 42.059 0.020 0.000 0.903 53 L HN 0.696 nan 8.230 nan 0.000 0.435 54 N N 0.274 118.986 118.700 0.020 0.000 2.550 54 N HA -0.124 4.616 4.740 0.000 0.000 0.186 54 N C 1.124 176.647 175.510 0.022 0.000 1.110 54 N CA 0.580 53.641 53.050 0.019 0.000 0.912 54 N CB 0.095 38.590 38.487 0.014 0.000 0.968 54 N HN 0.564 nan 8.380 nan 0.000 0.448 55 E N 0.103 120.319 120.200 0.026 0.000 2.474 55 E HA 0.184 4.534 4.350 0.000 0.000 0.195 55 E C 0.257 176.880 176.600 0.039 0.000 1.039 55 E CA -0.101 56.317 56.400 0.030 0.000 0.881 55 E CB 0.751 30.469 29.700 0.030 0.000 0.970 55 E HN 0.289 nan 8.360 nan 0.000 0.486 56 I N 1.380 121.974 120.570 0.040 0.000 2.519 56 I HA -0.008 4.162 4.170 0.000 0.000 0.287 56 I C 0.514 176.654 176.117 0.039 0.000 1.047 56 I CA 0.030 61.358 61.300 0.048 0.000 1.381 56 I CB 1.134 39.163 38.000 0.049 0.000 1.417 56 I HN -0.105 nan 8.210 nan 0.000 0.540 57 D N 3.259 123.684 120.400 0.041 0.000 2.301 57 D HA 0.243 4.884 4.640 0.000 0.000 0.206 57 D C 0.071 176.382 176.300 0.018 0.000 0.979 57 D CA 0.567 54.583 54.000 0.027 0.000 0.874 57 D CB 0.432 41.248 40.800 0.026 0.000 0.968 57 D HN 0.589 nan 8.370 nan 0.000 0.510 58 A N -0.046 122.785 122.820 0.018 0.000 2.604 58 A HA 0.613 4.933 4.320 0.000 0.000 0.295 58 A C -1.954 175.648 177.584 0.030 0.000 1.067 58 A CA -0.640 51.407 52.037 0.016 0.000 0.683 58 A CB 1.027 20.020 19.000 -0.012 0.000 1.281 58 A HN 0.103 nan 8.150 nan 0.000 0.407 59 L N 1.885 123.139 121.223 0.052 0.000 2.342 59 L HA 0.730 5.070 4.340 0.000 0.000 0.276 59 L C 0.196 177.136 176.870 0.117 0.000 0.997 59 L CA -0.557 54.329 54.840 0.076 0.000 0.838 59 L CB 1.154 43.259 42.059 0.077 0.000 1.224 59 L HN 0.986 nan 8.230 nan 0.000 0.416 60 A N 5.081 127.945 122.820 0.073 0.000 2.328 60 A HA 0.581 4.901 4.320 0.000 0.000 0.284 60 A C -0.748 176.895 177.584 0.098 0.000 1.160 60 A CA -0.334 51.720 52.037 0.027 0.000 0.818 60 A CB 0.151 19.123 19.000 -0.047 0.000 1.087 60 A HN 0.659 nan 8.150 nan 0.000 0.504 61 F N 0.807 120.738 119.950 -0.031 0.000 2.561 61 F HA 0.764 5.291 4.527 0.000 0.000 0.321 61 F C 0.406 176.176 175.800 -0.050 0.000 1.065 61 F CA -1.116 56.861 58.000 -0.037 0.000 0.934 61 F CB 1.292 40.267 39.000 -0.042 0.000 1.215 61 F HN 0.602 nan 8.300 nan 0.000 0.471 62 G N 1.991 110.838 108.800 0.079 0.000 2.351 62 G HA2 0.339 4.299 3.960 0.000 0.000 0.287 62 G HA3 0.339 4.299 3.960 0.000 0.000 0.287 62 G C 0.392 175.313 174.900 0.034 0.000 1.159 62 G CA -0.865 44.214 45.100 -0.035 0.000 0.929 62 G HN 0.994 nan 8.290 nan 0.000 0.435 63 R N 2.527 122.950 120.500 -0.129 0.000 2.317 63 R HA 0.429 4.769 4.340 0.000 0.000 0.208 63 R C 1.009 177.237 176.300 -0.121 0.000 0.914 63 R CA 0.276 56.350 56.100 -0.043 0.000 1.060 63 R CB -0.117 30.093 30.300 -0.152 0.000 1.015 63 R HN 0.996 nan 8.270 nan 0.000 0.498 64 G N 1.422 110.142 108.800 -0.133 0.000 2.627 64 G HA2 -0.219 3.742 3.960 0.000 0.000 0.214 64 G HA3 -0.219 3.742 3.960 0.000 0.000 0.214 64 G C -2.710 172.072 174.900 -0.197 0.000 1.331 64 G CA -0.462 44.529 45.100 -0.182 0.000 0.891 64 G HN 0.196 nan 8.290 nan 0.000 0.539 65 P HA 0.557 nan 4.420 nan 0.000 0.275 65 P C 0.753 177.792 177.300 -0.435 0.000 1.266 65 P CA 1.289 64.067 63.100 -0.536 0.000 0.793 65 P CB 1.440 32.553 31.700 -0.978 0.000 1.074 66 G N -0.646 107.886 108.800 -0.446 0.000 2.491 66 G HA2 0.058 4.018 3.960 0.000 0.000 0.183 66 G HA3 0.058 4.018 3.960 0.000 0.000 0.183 66 G C -0.815 174.152 174.900 0.111 0.000 1.221 66 G CA -0.119 44.977 45.100 -0.007 0.000 0.996 66 G HN 0.591 nan 8.290 nan 0.000 0.474 67 S N -0.060 115.697 115.700 0.095 0.000 2.515 67 S HA 0.264 4.734 4.470 0.000 0.000 0.285 67 S C 1.283 175.935 174.600 0.087 0.000 1.265 67 S CA 0.540 58.806 58.200 0.111 0.000 1.079 67 S CB -0.105 63.121 63.200 0.043 0.000 0.877 67 S HN 1.036 nan 8.310 nan 0.000 0.493 68 F N 4.822 124.792 119.950 0.033 0.000 2.091 68 F HA -0.122 4.405 4.527 0.000 0.000 0.299 68 F C 2.334 178.129 175.800 -0.008 0.000 1.103 68 F CA 2.459 60.471 58.000 0.021 0.000 1.228 68 F CB -0.774 38.257 39.000 0.053 0.000 0.984 68 F HN 0.664 nan 8.300 nan 0.000 0.477 69 T N -0.390 114.282 114.554 0.198 0.000 2.770 69 T HA -0.028 4.322 4.350 0.000 0.000 0.263 69 T C 2.122 176.765 174.700 -0.094 0.000 1.039 69 T CA 1.208 63.350 62.100 0.071 0.000 1.142 69 T CB -1.097 67.846 68.868 0.125 0.000 0.868 69 T HN 0.449 nan 8.240 nan 0.000 0.435 70 G N 0.983 109.694 108.800 -0.149 0.000 2.440 70 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 70 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 70 G C 1.745 176.501 174.900 -0.239 0.000 1.154 70 G CA 0.943 45.841 45.100 -0.337 0.000 0.767 70 G HN 0.422 nan 8.290 nan 0.000 0.552 71 V N 0.577 120.383 119.914 -0.181 0.000 2.343 71 V HA -0.114 4.006 4.120 0.000 0.000 0.247 71 V C 2.874 178.866 176.094 -0.171 0.000 1.051 71 V CA 2.387 64.590 62.300 -0.161 0.000 1.036 71 V CB -0.355 31.358 31.823 -0.183 0.000 0.654 71 V HN 0.404 nan 8.190 nan 0.000 0.451 72 R N -0.579 119.784 120.500 -0.228 0.000 2.115 72 R HA -0.013 4.327 4.340 0.000 0.000 0.226 72 R C 2.154 178.368 176.300 -0.143 0.000 1.100 72 R CA 1.487 57.461 56.100 -0.210 0.000 0.980 72 R CB -0.274 29.861 30.300 -0.275 0.000 0.875 72 R HN 0.428 nan 8.270 nan 0.000 0.445 73 I N 0.094 120.587 120.570 -0.128 0.000 2.179 73 I HA -0.137 4.033 4.170 0.000 0.000 0.242 73 I C 2.458 178.527 176.117 -0.079 0.000 1.088 73 I CA 1.671 62.917 61.300 -0.090 0.000 1.357 73 I CB -1.669 36.278 38.000 -0.089 0.000 1.051 73 I HN 0.252 nan 8.210 nan 0.000 0.409 74 G N 1.313 110.062 108.800 -0.084 0.000 2.446 74 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 74 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 74 G C 1.836 176.703 174.900 -0.055 0.000 1.168 74 G CA 0.663 45.736 45.100 -0.044 0.000 0.771 74 G HN 0.348 nan 8.290 nan 0.000 0.551 75 I N 1.322 121.835 120.570 -0.095 0.000 2.208 75 I HA -0.135 4.035 4.170 0.000 0.000 0.245 75 I C 3.077 179.073 176.117 -0.202 0.000 1.097 75 I CA 0.992 62.166 61.300 -0.210 0.000 1.363 75 I CB -0.507 37.333 38.000 -0.266 0.000 1.051 75 I HN 0.271 nan 8.210 nan 0.000 0.413 76 G N 1.513 110.229 108.800 -0.139 0.000 2.446 76 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 76 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 76 G C 1.566 176.414 174.900 -0.086 0.000 1.168 76 G CA 0.538 45.573 45.100 -0.109 0.000 0.771 76 G HN 0.186 nan 8.290 nan 0.000 0.551 77 I N 1.910 122.442 120.570 -0.063 0.000 2.179 77 I HA -0.119 4.051 4.170 0.000 0.000 0.242 77 I C 3.300 179.391 176.117 -0.042 0.000 1.088 77 I CA 1.218 62.495 61.300 -0.038 0.000 1.357 77 I CB -1.468 36.523 38.000 -0.015 0.000 1.051 77 I HN 0.264 nan 8.210 nan 0.000 0.409 78 A N 0.538 123.326 122.820 -0.054 0.000 1.883 78 A HA -0.261 4.059 4.320 0.000 0.000 0.217 78 A C 2.291 179.826 177.584 -0.083 0.000 1.186 78 A CA 1.738 53.746 52.037 -0.048 0.000 0.624 78 A CB -0.755 18.219 19.000 -0.043 0.000 0.822 78 A HN 0.525 nan 8.150 nan 0.000 0.444 79 Q N -0.887 118.829 119.800 -0.141 0.000 2.050 79 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 79 Q C 2.280 178.232 176.000 -0.079 0.000 0.980 79 Q CA 1.245 56.968 55.803 -0.135 0.000 0.840 79 Q CB -0.529 28.111 28.738 -0.163 0.000 0.898 79 Q HN 0.693 nan 8.270 nan 0.000 0.424 80 G N 1.187 109.948 108.800 -0.065 0.000 2.491 80 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 80 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 80 G C 1.409 176.291 174.900 -0.029 0.000 1.180 80 G CA 0.810 45.884 45.100 -0.043 0.000 0.774 80 G HN 0.186 nan 8.290 nan 0.000 0.562 81 L N 0.583 121.793 121.223 -0.023 0.000 2.046 81 L HA -0.066 4.274 4.340 0.000 0.000 0.208 81 L C 3.376 180.242 176.870 -0.006 0.000 1.077 81 L CA 1.121 55.956 54.840 -0.008 0.000 0.747 81 L CB -0.332 41.729 42.059 0.004 0.000 0.896 81 L HN 0.329 nan 8.230 nan 0.000 0.432 82 A N -0.492 122.319 122.820 -0.014 0.000 1.970 82 A HA -0.136 4.184 4.320 0.000 0.000 0.216 82 A C 2.158 179.734 177.584 -0.015 0.000 1.170 82 A CA 1.057 53.089 52.037 -0.008 0.000 0.645 82 A CB -0.459 18.535 19.000 -0.011 0.000 0.816 82 A HN 0.299 nan 8.150 nan 0.000 0.447 83 L N 0.124 121.331 121.223 -0.027 0.000 2.005 83 L HA 0.027 4.367 4.340 0.000 0.000 0.207 83 L C 2.363 179.222 176.870 -0.017 0.000 1.072 83 L CA 2.299 57.123 54.840 -0.027 0.000 0.744 83 L CB -0.968 41.068 42.059 -0.038 0.000 0.895 83 L HN 0.284 nan 8.230 nan 0.000 0.433 84 G N -1.485 107.306 108.800 -0.015 0.000 2.498 84 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 84 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 84 G C 1.195 176.093 174.900 -0.003 0.000 1.119 84 G CA 0.644 45.739 45.100 -0.009 0.000 0.766 84 G HN 0.622 nan 8.290 nan 0.000 0.552 85 A N -0.317 122.503 122.820 -0.001 0.000 2.469 85 A HA 0.409 4.729 4.320 0.000 0.000 0.245 85 A C 0.816 178.403 177.584 0.005 0.000 1.221 85 A CA 0.304 52.344 52.037 0.004 0.000 0.946 85 A CB 0.044 19.049 19.000 0.009 0.000 1.049 85 A HN 0.235 nan 8.150 nan 0.000 0.529 86 N N -0.465 118.235 118.700 0.000 0.000 2.727 86 N HA -0.130 4.610 4.740 0.000 0.000 0.251 86 N C -0.816 174.699 175.510 0.007 0.000 1.040 86 N CA 0.800 53.850 53.050 0.002 0.000 0.712 86 N CB -1.555 36.934 38.487 0.003 0.000 0.912 86 N HN 0.549 nan 8.380 nan 0.000 0.545 87 L N -0.356 120.872 121.223 0.009 0.000 2.322 87 L HA 0.622 4.962 4.340 0.000 0.000 0.279 87 L C -1.866 175.017 176.870 0.022 0.000 1.036 87 L CA -1.918 52.932 54.840 0.017 0.000 0.807 87 L CB 1.310 43.382 42.059 0.022 0.000 1.226 87 L HN -0.120 nan 8.230 nan 0.000 0.433 88 P HA 0.290 nan 4.420 nan 0.000 0.275 88 P C -0.804 176.532 177.300 0.059 0.000 1.228 88 P CA -0.127 62.997 63.100 0.039 0.000 0.786 88 P CB 0.759 32.477 31.700 0.029 0.000 0.927 89 M N 2.301 121.957 119.600 0.093 0.000 2.578 89 M HA 0.503 4.983 4.480 0.000 0.000 0.321 89 M C -0.338 176.079 176.300 0.195 0.000 1.182 89 M CA -0.496 54.909 55.300 0.175 0.000 0.965 89 M CB 1.557 34.279 32.600 0.203 0.000 1.694 89 M HN 0.136 nan 8.290 nan 0.000 0.461 90 I N 1.232 121.910 120.570 0.179 0.000 2.468 90 I HA 0.388 4.558 4.170 0.000 0.000 0.285 90 I C 0.231 176.096 176.117 -0.421 0.000 1.039 90 I CA -0.696 60.583 61.300 -0.035 0.000 1.074 90 I CB 1.891 39.844 38.000 -0.079 0.000 1.228 90 I HN 0.766 nan 8.210 nan 0.000 0.436 91 G N 5.652 114.065 108.800 -0.646 0.000 2.370 91 G HA2 0.532 4.492 3.960 0.000 0.000 0.272 91 G HA3 0.532 4.492 3.960 0.000 0.000 0.272 91 G C -0.598 173.923 174.900 -0.631 0.000 1.208 91 G CA -0.156 44.171 45.100 -1.289 0.000 0.856 91 G HN 0.342 nan 8.290 nan 0.000 0.500 92 V N 1.484 121.046 119.914 -0.587 0.000 2.588 92 V HA 0.437 4.557 4.120 0.000 0.000 0.304 92 V C 0.473 176.411 176.094 -0.260 0.000 1.042 92 V CA -0.960 61.147 62.300 -0.322 0.000 0.877 92 V CB 1.741 33.415 31.823 -0.249 0.000 0.996 92 V HN 0.864 nan 8.190 nan 0.000 0.425 93 S N 2.666 118.247 115.700 -0.199 0.000 2.549 93 S HA 0.085 4.555 4.470 0.000 0.000 0.283 93 S C 1.394 175.895 174.600 -0.164 0.000 1.320 93 S CA 0.291 58.396 58.200 -0.158 0.000 1.058 93 S CB 1.080 64.222 63.200 -0.096 0.000 0.882 93 S HN 0.856 nan 8.310 nan 0.000 0.498 94 T N 5.828 120.306 114.554 -0.126 0.000 2.821 94 T HA -0.068 4.282 4.350 0.000 0.000 0.267 94 T C 1.658 176.298 174.700 -0.101 0.000 1.046 94 T CA 0.913 62.956 62.100 -0.095 0.000 1.139 94 T CB -0.147 68.681 68.868 -0.066 0.000 0.871 94 T HN 0.473 nan 8.240 nan 0.000 0.454 95 L N 1.082 122.253 121.223 -0.085 0.000 2.072 95 L HA 0.155 4.495 4.340 0.000 0.000 0.205 95 L C 2.878 179.561 176.870 -0.312 0.000 1.079 95 L CA 1.447 56.245 54.840 -0.071 0.000 0.752 95 L CB -1.796 40.321 42.059 0.097 0.000 0.906 95 L HN 0.237 nan 8.230 nan 0.000 0.436 96 A N -0.874 121.624 122.820 -0.537 0.000 1.930 96 A HA -0.162 4.158 4.320 0.000 0.000 0.217 96 A C 2.368 179.528 177.584 -0.707 0.000 1.175 96 A CA 2.013 53.421 52.037 -1.048 0.000 0.627 96 A CB -0.812 17.646 19.000 -0.903 0.000 0.815 96 A HN 0.409 nan 8.150 nan 0.000 0.443 97 T N 0.210 114.530 114.554 -0.390 0.000 2.720 97 T HA -0.169 4.181 4.350 0.000 0.000 0.268 97 T C 1.903 176.471 174.700 -0.220 0.000 1.037 97 T CA 1.816 63.771 62.100 -0.241 0.000 1.144 97 T CB -0.317 68.473 68.868 -0.129 0.000 0.864 97 T HN 0.439 nan 8.240 nan 0.000 0.444 98 M N 0.598 120.073 119.600 -0.209 0.000 2.296 98 M HA 0.021 4.501 4.480 0.000 0.000 0.265 98 M C 2.747 178.912 176.300 -0.224 0.000 1.064 98 M CA 1.073 56.288 55.300 -0.141 0.000 1.109 98 M CB -0.372 32.191 32.600 -0.063 0.000 1.396 98 M HN 0.311 nan 8.290 nan 0.000 0.430 99 A N -0.095 122.439 122.820 -0.478 0.000 1.898 99 A HA -0.211 4.109 4.320 0.000 0.000 0.216 99 A C 1.975 179.168 177.584 -0.652 0.000 1.181 99 A CA 1.709 53.286 52.037 -0.766 0.000 0.620 99 A CB -0.630 17.493 19.000 -1.462 0.000 0.819 99 A HN 0.439 nan 8.150 nan 0.000 0.442 100 Q N 0.184 119.656 119.800 -0.548 0.000 2.124 100 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 100 Q C 1.861 177.999 176.000 0.230 0.000 0.977 100 Q CA 2.149 58.038 55.803 0.144 0.000 0.850 100 Q CB -1.012 27.804 28.738 0.130 0.000 0.901 100 Q HN 0.475 nan 8.270 nan 0.000 0.429 101 G N -0.139 108.689 108.800 0.046 0.000 2.422 101 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 101 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 101 G C 1.476 176.424 174.900 0.080 0.000 1.146 101 G CA 0.880 46.012 45.100 0.054 0.000 0.769 101 G HN 0.532 nan 8.290 nan 0.000 0.547 102 A N 0.422 123.291 122.820 0.083 0.000 1.930 102 A HA -0.046 4.274 4.320 0.000 0.000 0.217 102 A C 2.149 179.860 177.584 0.211 0.000 1.175 102 A CA 1.508 53.612 52.037 0.113 0.000 0.627 102 A CB -0.734 18.328 19.000 0.103 0.000 0.815 102 A HN 0.643 nan 8.150 nan 0.000 0.443 103 W N 1.211 122.627 121.300 0.194 0.000 2.381 103 W HA -0.193 4.467 4.660 0.000 0.000 0.301 103 W C 2.207 178.799 176.519 0.120 0.000 1.205 103 W CA 1.784 59.266 57.345 0.227 0.000 1.285 103 W CB -0.393 29.309 29.460 0.403 0.000 1.133 103 W HN 0.414 nan 8.180 nan 0.000 0.521 104 R N 1.103 121.659 120.500 0.093 0.000 2.083 104 R HA -0.191 4.149 4.340 0.000 0.000 0.237 104 R C 2.303 178.517 176.300 -0.143 0.000 1.137 104 R CA 2.425 58.486 56.100 -0.066 0.000 0.951 104 R CB -0.376 29.972 30.300 0.080 0.000 0.851 104 R HN 0.103 nan 8.270 nan 0.000 0.434 105 K N -1.058 119.296 120.400 -0.076 0.000 2.243 105 K HA 0.005 4.325 4.320 0.000 0.000 0.201 105 K C 1.420 177.957 176.600 -0.105 0.000 1.051 105 K CA 1.493 57.729 56.287 -0.085 0.000 0.970 105 K CB 0.497 32.965 32.500 -0.053 0.000 0.755 105 K HN 0.392 nan 8.250 nan 0.000 0.465 106 T N -4.339 110.153 114.554 -0.104 0.000 3.087 106 T HA 0.244 4.594 4.350 0.000 0.000 0.283 106 T C 1.191 175.805 174.700 -0.144 0.000 0.956 106 T CA 0.282 62.321 62.100 -0.102 0.000 0.894 106 T CB 0.968 69.811 68.868 -0.041 0.000 1.160 106 T HN 0.244 nan 8.240 nan 0.000 0.532 107 G N 1.744 110.389 108.800 -0.258 0.000 2.162 107 G HA2 -0.055 3.905 3.960 0.000 0.000 0.260 107 G HA3 -0.055 3.905 3.960 0.000 0.000 0.260 107 G C 0.431 175.357 174.900 0.042 0.000 0.976 107 G CA -0.016 44.854 45.100 -0.383 0.000 0.655 107 G HN 1.385 nan 8.290 nan 0.000 0.533 108 A N 0.115 123.046 122.820 0.184 0.000 2.540 108 A HA 0.598 4.918 4.320 0.000 0.000 0.239 108 A C 1.513 179.417 177.584 0.533 0.000 1.061 108 A CA 1.730 53.951 52.037 0.307 0.000 0.758 108 A CB 0.258 19.422 19.000 0.274 0.000 0.991 108 A HN 1.606 nan 8.150 nan 0.000 0.502 109 T N -0.605 114.163 114.554 0.358 0.000 3.003 109 T HA 0.287 4.637 4.350 0.000 0.000 0.261 109 T C 0.449 175.279 174.700 0.216 0.000 1.003 109 T CA -0.104 62.131 62.100 0.226 0.000 0.917 109 T CB 0.048 68.951 68.868 0.059 0.000 1.084 109 T HN 0.648 nan 8.240 nan 0.000 0.522 110 R N 1.118 121.745 120.500 0.212 0.000 2.473 110 R HA 0.689 5.029 4.340 0.000 0.000 0.303 110 R C -1.756 174.792 176.300 0.412 0.000 1.002 110 R CA -0.572 55.578 56.100 0.084 0.000 0.884 110 R CB 2.482 32.426 30.300 -0.593 0.000 1.173 110 R HN 0.089 nan 8.270 nan 0.000 0.464 111 V N 4.868 125.140 119.914 0.596 0.000 2.540 111 V HA 0.423 4.543 4.120 0.000 0.000 0.302 111 V C -0.180 176.128 176.094 0.357 0.000 1.035 111 V CA -0.822 61.737 62.300 0.431 0.000 0.873 111 V CB 2.236 34.139 31.823 0.134 0.000 0.992 111 V HN 0.601 nan 8.190 nan 0.000 0.428 112 L N 4.493 125.822 121.223 0.176 0.000 2.277 112 L HA 0.715 5.055 4.340 0.000 0.000 0.284 112 L C 0.356 177.249 176.870 0.038 0.000 1.028 112 L CA -0.370 54.386 54.840 -0.141 0.000 0.835 112 L CB 1.377 43.400 42.059 -0.060 0.000 1.215 112 L HN 0.757 nan 8.230 nan 0.000 0.425 113 A N 3.549 126.259 122.820 -0.182 0.000 2.274 113 A HA 0.851 5.171 4.320 0.000 0.000 0.309 113 A C -0.178 177.366 177.584 -0.067 0.000 1.226 113 A CA -0.332 51.709 52.037 0.006 0.000 0.853 113 A CB 1.096 20.090 19.000 -0.011 0.000 1.146 113 A HN 0.733 nan 8.150 nan 0.000 0.518 114 A N 3.225 126.110 122.820 0.109 0.000 2.402 114 A HA 0.663 4.984 4.320 0.000 0.000 0.291 114 A C -0.777 176.822 177.584 0.026 0.000 1.051 114 A CA -0.287 51.742 52.037 -0.013 0.000 0.716 114 A CB 0.607 19.336 19.000 -0.452 0.000 1.223 114 A HN 0.725 nan 8.150 nan 0.000 0.425 115 I N 1.842 122.474 120.570 0.103 0.000 2.377 115 I HA 0.205 4.375 4.170 0.000 0.000 0.293 115 I C -0.364 175.789 176.117 0.061 0.000 0.987 115 I CA -0.597 60.785 61.300 0.138 0.000 1.185 115 I CB 1.867 40.040 38.000 0.289 0.000 1.341 115 I HN 0.724 nan 8.210 nan 0.000 0.455 116 D N 6.632 127.074 120.400 0.070 0.000 2.398 116 D HA 0.250 4.890 4.640 0.000 0.000 0.250 116 D C 0.014 176.323 176.300 0.015 0.000 1.287 116 D CA -0.043 53.992 54.000 0.059 0.000 0.992 116 D CB 0.523 41.356 40.800 0.056 0.000 1.071 116 D HN 0.547 nan 8.370 nan 0.000 0.514 117 A N 4.596 127.343 122.820 -0.121 0.000 2.340 117 A HA 0.454 4.774 4.320 0.000 0.000 0.268 117 A C 0.782 178.333 177.584 -0.055 0.000 1.100 117 A CA -0.693 51.220 52.037 -0.207 0.000 0.803 117 A CB 0.563 19.134 19.000 -0.715 0.000 1.043 117 A HN 0.533 nan 8.150 nan 0.000 0.488 118 R N 1.378 121.879 120.500 0.001 0.000 2.944 118 R HA 0.116 4.456 4.340 0.000 0.000 0.279 118 R C 0.436 176.748 176.300 0.021 0.000 1.048 118 R CA -0.190 55.925 56.100 0.025 0.000 1.196 118 R CB -0.281 30.043 30.300 0.039 0.000 1.134 118 R HN 0.850 nan 8.270 nan 0.000 0.525 119 M N -1.251 118.370 119.600 0.035 0.000 2.393 119 M HA -0.207 4.273 4.480 0.000 0.000 0.201 119 M C 0.757 177.092 176.300 0.057 0.000 0.403 119 M CA 1.475 56.797 55.300 0.037 0.000 0.471 119 M CB -2.932 29.678 32.600 0.016 0.000 1.669 119 M HN 1.087 nan 8.290 nan 0.000 0.864 120 G N -0.419 108.462 108.800 0.135 0.000 2.147 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 120 G C 0.028 174.941 174.900 0.022 0.000 1.005 120 G CA 0.766 45.992 45.100 0.210 0.000 0.713 120 G HN 0.630 nan 8.290 nan 0.000 0.515 121 E N -1.431 118.753 120.200 -0.026 0.000 2.299 121 E HA 0.730 5.080 4.350 0.000 0.000 0.260 121 E C -0.757 175.719 176.600 -0.206 0.000 0.944 121 E CA -0.819 55.483 56.400 -0.163 0.000 0.815 121 E CB 2.908 32.495 29.700 -0.189 0.000 1.252 121 E HN 0.506 nan 8.360 nan 0.000 0.418 122 V N 1.907 121.653 119.914 -0.279 0.000 2.808 122 V HA 0.364 4.484 4.120 0.000 0.000 0.308 122 V C -1.890 174.088 176.094 -0.194 0.000 1.099 122 V CA -0.527 61.628 62.300 -0.242 0.000 0.920 122 V CB 1.176 32.896 31.823 -0.172 0.000 1.014 122 V HN 0.614 nan 8.190 nan 0.000 0.425 123 Y N 6.221 126.566 120.300 0.075 0.000 2.336 123 Y HA 0.430 4.980 4.550 0.000 0.000 0.335 123 Y C 0.044 176.039 175.900 0.157 0.000 1.046 123 Y CA -0.176 57.982 58.100 0.097 0.000 1.198 123 Y CB 1.100 39.602 38.460 0.071 0.000 1.182 123 Y HN 0.725 nan 8.280 nan 0.000 0.502 124 W N 3.687 125.043 121.300 0.093 0.000 2.844 124 W HA 0.785 5.445 4.660 0.000 0.000 0.340 124 W C -1.793 174.741 176.519 0.024 0.000 1.093 124 W CA -1.055 56.297 57.345 0.012 0.000 1.212 124 W CB 2.116 31.534 29.460 -0.071 0.000 1.422 124 W HN 0.549 nan 8.180 nan 0.000 0.515 125 A N 3.316 125.666 122.820 -0.784 0.000 2.589 125 A HA 0.514 4.834 4.320 0.000 0.000 0.296 125 A C -1.901 175.171 177.584 -0.853 0.000 1.062 125 A CA -0.685 50.979 52.037 -0.622 0.000 0.686 125 A CB 1.829 20.705 19.000 -0.207 0.000 1.282 125 A HN 0.577 nan 8.150 nan 0.000 0.404 126 E N 0.960 120.808 120.200 -0.587 0.000 2.149 126 E HA 0.467 4.817 4.350 0.000 0.000 0.255 126 E C -1.865 174.647 176.600 -0.145 0.000 0.888 126 E CA 0.010 56.217 56.400 -0.321 0.000 0.742 126 E CB 1.392 30.994 29.700 -0.163 0.000 1.164 126 E HN 0.547 nan 8.360 nan 0.000 0.422 127 Y N 1.621 122.037 120.300 0.193 0.000 2.377 127 Y HA 0.317 4.867 4.550 0.000 0.000 0.339 127 Y C 0.082 176.289 175.900 0.512 0.000 1.011 127 Y CA -0.653 57.622 58.100 0.291 0.000 1.093 127 Y CB 1.696 40.204 38.460 0.080 0.000 1.201 127 Y HN 0.310 nan 8.280 nan 0.000 0.455 128 Q N 3.284 123.464 119.800 0.634 0.000 2.292 128 Q HA 0.356 4.696 4.340 0.000 0.000 0.270 128 Q C -0.949 175.112 176.000 0.102 0.000 1.024 128 Q CA -0.995 55.016 55.803 0.346 0.000 0.768 128 Q CB 2.806 31.617 28.738 0.122 0.000 1.250 128 Q HN 0.567 nan 8.270 nan 0.000 0.447 129 R N 2.459 122.731 120.500 -0.380 0.000 2.347 129 R HA 0.046 4.386 4.340 0.000 0.000 0.304 129 R C -0.377 175.619 176.300 -0.508 0.000 1.072 129 R CA -0.066 55.472 56.100 -0.936 0.000 0.980 129 R CB 0.448 29.782 30.300 -1.609 0.000 0.986 129 R HN 0.641 nan 8.270 nan 0.000 0.448 130 D N 3.580 123.733 120.400 -0.411 0.000 2.478 130 D HA 0.133 4.773 4.640 0.000 0.000 0.269 130 D C 0.883 177.008 176.300 -0.292 0.000 1.232 130 D CA -0.187 53.654 54.000 -0.266 0.000 1.059 130 D CB 0.474 41.172 40.800 -0.171 0.000 1.104 130 D HN 0.408 nan 8.370 nan 0.000 0.566 131 A N -0.612 122.091 122.820 -0.196 0.000 1.978 131 A HA -0.234 4.086 4.320 0.000 0.000 0.220 131 A C 1.857 179.332 177.584 -0.181 0.000 1.170 131 A CA 1.626 53.562 52.037 -0.168 0.000 0.636 131 A CB -0.790 18.146 19.000 -0.106 0.000 0.810 131 A HN 0.508 nan 8.150 nan 0.000 0.448 132 Q N -1.527 118.164 119.800 -0.182 0.000 2.365 132 Q HA 0.353 4.693 4.340 0.000 0.000 0.203 132 Q C 1.151 177.008 176.000 -0.238 0.000 0.929 132 Q CA 0.747 56.451 55.803 -0.165 0.000 0.948 132 Q CB 0.077 28.743 28.738 -0.120 0.000 1.043 132 Q HN 0.912 nan 8.270 nan 0.000 0.505 133 G N -0.727 107.848 108.800 -0.374 0.000 2.159 133 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 133 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 133 G C -0.003 174.562 174.900 -0.558 0.000 0.977 133 G CA 0.156 44.918 45.100 -0.562 0.000 0.652 133 G HN 0.235 nan 8.290 nan 0.000 0.531 134 V N 0.357 120.047 119.914 -0.373 0.000 2.488 134 V HA 0.436 4.556 4.120 0.000 0.000 0.277 134 V C 0.610 176.554 176.094 -0.251 0.000 1.046 134 V CA -0.448 61.709 62.300 -0.237 0.000 0.986 134 V CB 0.639 32.394 31.823 -0.113 0.000 0.989 134 V HN 0.283 nan 8.190 nan 0.000 0.475 135 W N 4.239 125.494 121.300 -0.074 0.000 2.546 135 W HA 0.334 4.994 4.660 0.000 0.000 0.323 135 W C 0.594 177.219 176.519 0.177 0.000 1.272 135 W CA -0.341 57.016 57.345 0.020 0.000 1.404 135 W CB 0.300 29.696 29.460 -0.108 0.000 1.411 135 W HN 0.480 nan 8.180 nan 0.000 0.480 136 Q N 1.463 121.471 119.800 0.347 0.000 2.260 136 Q HA 0.481 4.821 4.340 0.000 0.000 0.242 136 Q C 0.933 177.071 176.000 0.230 0.000 0.932 136 Q CA 0.210 56.156 55.803 0.238 0.000 0.891 136 Q CB 1.598 30.399 28.738 0.106 0.000 1.222 136 Q HN 0.843 nan 8.270 nan 0.000 0.453 137 G N 1.167 109.996 108.800 0.048 0.000 2.151 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.140 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.140 137 G C 0.646 175.286 174.900 -0.433 0.000 1.020 137 G CA 0.238 45.221 45.100 -0.195 0.000 0.688 137 G HN 0.621 nan 8.290 nan 0.000 0.500 138 E N 0.754 120.870 120.200 -0.140 0.000 2.153 138 E HA -0.172 4.178 4.350 0.000 0.000 0.194 138 E C 2.282 178.841 176.600 -0.067 0.000 0.988 138 E CA 1.397 57.773 56.400 -0.041 0.000 0.811 138 E CB -0.021 29.762 29.700 0.138 0.000 0.746 138 E HN 0.626 nan 8.360 nan 0.000 0.466 139 E N 0.400 120.571 120.200 -0.048 0.000 2.472 139 E HA -0.147 4.203 4.350 0.000 0.000 0.200 139 E C 1.589 178.175 176.600 -0.024 0.000 1.046 139 E CA 1.499 57.888 56.400 -0.018 0.000 0.871 139 E CB -0.369 29.331 29.700 -0.000 0.000 0.806 139 E HN 0.325 nan 8.360 nan 0.000 0.533 140 T N -1.628 112.876 114.554 -0.083 0.000 3.081 140 T HA 0.041 4.391 4.350 0.000 0.000 0.255 140 T C 0.613 175.315 174.700 0.003 0.000 1.113 140 T CA -0.293 61.784 62.100 -0.038 0.000 1.082 140 T CB -0.154 68.660 68.868 -0.089 0.000 0.939 140 T HN 0.097 nan 8.240 nan 0.000 0.506 141 E N 1.801 121.978 120.200 -0.039 0.000 2.465 141 E HA 0.449 4.799 4.350 0.000 0.000 0.260 141 E C -0.259 176.402 176.600 0.102 0.000 0.980 141 E CA 0.005 56.424 56.400 0.031 0.000 0.927 141 E CB 0.514 30.233 29.700 0.033 0.000 0.934 141 E HN 0.615 nan 8.360 nan 0.000 0.459 142 A N 2.590 125.515 122.820 0.177 0.000 2.601 142 A HA 0.424 4.744 4.320 0.000 0.000 0.291 142 A C -1.441 176.285 177.584 0.236 0.000 1.075 142 A CA -0.704 51.440 52.037 0.178 0.000 0.671 142 A CB 1.865 20.949 19.000 0.141 0.000 1.277 142 A HN 0.379 nan 8.150 nan 0.000 0.417 143 V N 2.044 122.075 119.914 0.195 0.000 2.347 143 V HA 0.756 4.876 4.120 0.000 0.000 0.280 143 V C -0.935 175.172 176.094 0.022 0.000 1.021 143 V CA -0.246 62.156 62.300 0.169 0.000 0.847 143 V CB 0.357 32.317 31.823 0.229 0.000 0.990 143 V HN 0.720 nan 8.190 nan 0.000 0.444 144 L N 5.510 126.694 121.223 -0.065 0.000 2.327 144 L HA 0.649 4.989 4.340 0.000 0.000 0.258 144 L C -0.249 176.476 176.870 -0.242 0.000 1.024 144 L CA -1.089 53.656 54.840 -0.158 0.000 0.825 144 L CB 2.370 44.290 42.059 -0.232 0.000 1.386 144 L HN 0.433 nan 8.230 nan 0.000 0.417 145 K N 0.918 121.155 120.400 -0.272 0.000 2.118 145 K HA 0.261 4.581 4.320 0.000 0.000 0.264 145 K C -1.806 174.501 176.600 -0.490 0.000 1.000 145 K CA -1.519 54.559 56.287 -0.349 0.000 0.929 145 K CB 1.147 33.480 32.500 -0.278 0.000 1.021 145 K HN 0.182 nan 8.250 nan 0.000 0.463 146 P HA -0.272 nan 4.420 nan 0.000 0.216 146 P C 0.986 177.956 177.300 -0.551 0.000 1.154 146 P CA 1.387 63.963 63.100 -0.874 0.000 0.865 146 P CB 0.237 31.000 31.700 -1.562 0.000 0.789 147 E N -0.624 119.309 120.200 -0.444 0.000 2.085 147 E HA -0.247 4.103 4.350 0.000 0.000 0.194 147 E C 1.958 178.388 176.600 -0.283 0.000 0.994 147 E CA 1.060 57.280 56.400 -0.300 0.000 0.801 147 E CB -0.077 29.484 29.700 -0.231 0.000 0.743 147 E HN -0.036 nan 8.360 nan 0.000 0.453 148 R N 0.113 120.429 120.500 -0.307 0.000 2.148 148 R HA -0.036 4.304 4.340 0.000 0.000 0.223 148 R C 2.324 178.382 176.300 -0.404 0.000 1.088 148 R CA 0.613 56.536 56.100 -0.295 0.000 0.985 148 R CB -0.640 29.503 30.300 -0.260 0.000 0.880 148 R HN 0.203 nan 8.270 nan 0.000 0.451 149 V N 0.106 119.707 119.914 -0.522 0.000 2.307 149 V HA -0.115 4.005 4.120 0.000 0.000 0.245 149 V C 2.435 178.190 176.094 -0.565 0.000 1.045 149 V CA 2.040 63.878 62.300 -0.770 0.000 1.024 149 V CB -1.050 30.274 31.823 -0.832 0.000 0.651 149 V HN 0.390 nan 8.190 nan 0.000 0.449 150 G N -0.845 107.726 108.800 -0.381 0.000 2.442 150 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 150 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 150 G C 1.533 176.316 174.900 -0.195 0.000 1.141 150 G CA 1.039 46.001 45.100 -0.231 0.000 0.763 150 G HN 0.568 nan 8.290 nan 0.000 0.554 151 E N -0.299 119.771 120.200 -0.218 0.000 2.072 151 E HA -0.102 4.248 4.350 0.000 0.000 0.191 151 E C 2.653 179.153 176.600 -0.167 0.000 0.985 151 E CA 0.305 56.606 56.400 -0.165 0.000 0.801 151 E CB -0.048 29.554 29.700 -0.163 0.000 0.750 151 E HN 0.118 nan 8.360 nan 0.000 0.452 152 R N 0.661 121.008 120.500 -0.255 0.000 2.081 152 R HA -0.096 4.244 4.340 0.000 0.000 0.235 152 R C 2.436 178.644 176.300 -0.154 0.000 1.131 152 R CA 0.909 56.868 56.100 -0.234 0.000 0.960 152 R CB -0.730 29.314 30.300 -0.426 0.000 0.856 152 R HN 0.306 nan 8.270 nan 0.000 0.436 153 L N 0.624 121.735 121.223 -0.187 0.000 2.127 153 L HA -0.187 4.153 4.340 0.000 0.000 0.211 153 L C 2.249 179.107 176.870 -0.021 0.000 1.089 153 L CA 1.456 56.256 54.840 -0.067 0.000 0.757 153 L CB -0.291 41.749 42.059 -0.031 0.000 0.899 153 L HN 0.112 nan 8.230 nan 0.000 0.434 154 K N -0.308 120.069 120.400 -0.037 0.000 2.439 154 K HA -0.119 4.201 4.320 0.000 0.000 0.197 154 K C 1.721 178.327 176.600 0.009 0.000 1.041 154 K CA 0.718 56.999 56.287 -0.009 0.000 0.970 154 K CB 0.058 32.544 32.500 -0.023 0.000 0.773 154 K HN 0.488 nan 8.250 nan 0.000 0.479 155 Q N 0.042 119.845 119.800 0.006 0.000 2.356 155 Q HA 0.085 4.425 4.340 0.000 0.000 0.205 155 Q C -0.229 175.814 176.000 0.073 0.000 0.901 155 Q CA -0.038 55.783 55.803 0.029 0.000 0.938 155 Q CB 0.349 29.096 28.738 0.015 0.000 1.081 155 Q HN 0.051 nan 8.270 nan 0.000 0.517 156 L N 0.513 121.788 121.223 0.086 0.000 2.439 156 L HA 0.307 4.647 4.340 0.000 0.000 0.259 156 L C 0.407 177.415 176.870 0.231 0.000 1.129 156 L CA 0.022 54.966 54.840 0.174 0.000 0.803 156 L CB 1.447 43.560 42.059 0.091 0.000 1.161 156 L HN -0.003 nan 8.230 nan 0.000 0.462 157 S N -1.174 114.742 115.700 0.361 0.000 2.685 157 S HA 0.933 5.403 4.470 0.000 0.000 0.282 157 S C -0.230 174.565 174.600 0.325 0.000 1.159 157 S CA -0.354 58.013 58.200 0.279 0.000 0.833 157 S CB 1.304 64.604 63.200 0.167 0.000 1.151 157 S HN 1.430 nan 8.310 nan 0.000 0.485 158 G N 0.799 109.695 108.800 0.160 0.000 2.860 158 G HA2 -0.039 3.921 3.960 0.000 0.000 0.553 158 G HA3 -0.039 3.921 3.960 0.000 0.000 0.553 158 G C -0.843 174.083 174.900 0.045 0.000 1.439 158 G CA -0.240 44.878 45.100 0.030 0.000 0.879 158 G HN 1.089 nan 8.290 nan 0.000 0.545 159 E N -1.002 119.152 120.200 -0.076 0.000 2.283 159 E HA 0.654 5.004 4.350 0.000 0.000 0.271 159 E C -0.792 175.719 176.600 -0.147 0.000 1.031 159 E CA -0.548 55.840 56.400 -0.020 0.000 0.868 159 E CB 1.236 30.948 29.700 0.019 0.000 1.094 159 E HN 0.520 nan 8.360 nan 0.000 0.401 160 W N -0.167 121.109 121.300 -0.041 0.000 3.083 160 W HA 0.550 5.210 4.660 0.000 0.000 0.333 160 W C -0.882 175.617 176.519 -0.033 0.000 1.217 160 W CA -0.768 56.582 57.345 0.009 0.000 1.170 160 W CB 1.689 31.156 29.460 0.012 0.000 1.437 160 W HN 0.624 nan 8.180 nan 0.000 0.557 161 A N 1.018 124.009 122.820 0.285 0.000 2.312 161 A HA 0.798 5.118 4.320 0.000 0.000 0.326 161 A C -0.144 177.452 177.584 0.019 0.000 1.172 161 A CA -0.501 51.625 52.037 0.148 0.000 0.821 161 A CB 0.416 19.521 19.000 0.175 0.000 1.166 161 A HN 0.546 nan 8.150 nan 0.000 0.493 162 T N -0.527 113.914 114.554 -0.188 0.000 2.829 162 T HA 0.662 5.012 4.350 0.000 0.000 0.282 162 T C -0.155 174.441 174.700 -0.174 0.000 0.990 162 T CA -0.178 61.643 62.100 -0.465 0.000 1.028 162 T CB 0.785 68.864 68.868 -1.316 0.000 0.951 162 T HN 1.773 nan 8.240 nan 0.000 0.460 163 V N -1.170 118.802 119.914 0.097 0.000 3.007 163 V HA 1.020 5.140 4.120 0.000 0.000 0.311 163 V C 0.143 176.472 176.094 0.392 0.000 1.120 163 V CA -0.092 62.320 62.300 0.186 0.000 0.980 163 V CB 0.982 32.856 31.823 0.086 0.000 1.033 163 V HN 1.914 nan 8.190 nan 0.000 0.429 164 G N 2.255 111.231 108.800 0.293 0.000 2.587 164 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 164 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 164 G C 0.322 175.391 174.900 0.283 0.000 1.236 164 G CA 0.356 45.614 45.100 0.263 0.000 0.820 164 G HN 2.297 nan 8.290 nan 0.000 0.645 165 T N -1.601 113.061 114.554 0.180 0.000 2.995 165 T HA 0.186 4.536 4.350 0.000 0.000 0.269 165 T C 2.561 177.329 174.700 0.112 0.000 1.091 165 T CA 1.787 63.973 62.100 0.144 0.000 1.128 165 T CB -0.133 68.798 68.868 0.105 0.000 0.891 165 T HN 1.918 nan 8.240 nan 0.000 0.492 166 G N 0.397 109.228 108.800 0.052 0.000 2.450 166 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 166 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 166 G C 1.158 176.021 174.900 -0.062 0.000 1.130 166 G CA 0.523 45.605 45.100 -0.030 0.000 0.760 166 G HN 0.680 nan 8.290 nan 0.000 0.557 167 W N 0.923 122.328 121.300 0.176 0.000 2.381 167 W HA 0.090 4.750 4.660 0.000 0.000 0.301 167 W C 2.953 179.536 176.519 0.106 0.000 1.205 167 W CA 1.012 58.450 57.345 0.155 0.000 1.285 167 W CB -0.277 29.258 29.460 0.124 0.000 1.133 167 W HN 0.076 nan 8.180 nan 0.000 0.521 168 S N -0.018 115.833 115.700 0.253 0.000 2.436 168 S HA -0.002 4.468 4.470 0.000 0.000 0.228 168 S C 1.928 176.524 174.600 -0.007 0.000 1.014 168 S CA 1.002 59.275 58.200 0.121 0.000 0.950 168 S CB -0.452 62.803 63.200 0.093 0.000 0.784 168 S HN 0.248 nan 8.310 nan 0.000 0.504 169 A N -0.036 122.742 122.820 -0.071 0.000 2.016 169 A HA 0.068 4.388 4.320 0.000 0.000 0.217 169 A C 0.378 177.531 177.584 -0.719 0.000 1.162 169 A CA 0.396 52.210 52.037 -0.372 0.000 0.662 169 A CB -0.219 18.581 19.000 -0.332 0.000 0.812 169 A HN 0.628 nan 8.150 nan 0.000 0.450 170 W N -0.286 121.009 121.300 -0.010 0.000 2.036 170 W HA 0.339 4.999 4.660 0.000 0.000 0.294 170 W C -1.947 174.596 176.519 0.040 0.000 0.948 170 W CA -1.546 55.787 57.345 -0.019 0.000 1.774 170 W CB 0.872 30.280 29.460 -0.086 0.000 1.950 170 W HN 0.135 nan 8.180 nan 0.000 0.384 171 P HA -0.208 nan 4.420 nan 0.000 0.223 171 P C 0.831 178.241 177.300 0.183 0.000 1.144 171 P CA 1.544 64.748 63.100 0.175 0.000 0.783 171 P CB 0.549 32.306 31.700 0.096 0.000 0.771 172 D N -0.546 119.965 120.400 0.184 0.000 2.269 172 D HA -0.011 4.629 4.640 0.000 0.000 0.208 172 D C 2.136 178.525 176.300 0.148 0.000 0.963 172 D CA 0.454 54.541 54.000 0.146 0.000 0.864 172 D CB -0.520 40.358 40.800 0.130 0.000 0.936 172 D HN 0.210 nan 8.370 nan 0.000 0.505 173 L N 0.553 121.892 121.223 0.194 0.000 1.970 173 L HA -0.192 4.148 4.340 0.000 0.000 0.212 173 L C 2.442 179.477 176.870 0.274 0.000 1.071 173 L CA 1.510 56.466 54.840 0.193 0.000 0.751 173 L CB -0.502 41.667 42.059 0.183 0.000 0.889 173 L HN 0.004 nan 8.230 nan 0.000 0.432 174 A N -0.789 122.250 122.820 0.366 0.000 2.015 174 A HA -0.181 4.139 4.320 0.000 0.000 0.219 174 A C 2.230 179.894 177.584 0.133 0.000 1.163 174 A CA 1.497 53.679 52.037 0.242 0.000 0.646 174 A CB -0.257 18.851 19.000 0.181 0.000 0.806 174 A HN 0.188 nan 8.150 nan 0.000 0.448 175 K N 0.405 120.882 120.400 0.128 0.000 2.076 175 K HA -0.078 4.242 4.320 0.000 0.000 0.204 175 K C 1.949 178.590 176.600 0.067 0.000 1.051 175 K CA 1.579 57.917 56.287 0.085 0.000 0.949 175 K CB -0.135 32.413 32.500 0.081 0.000 0.726 175 K HN 0.780 nan 8.250 nan 0.000 0.443 176 E N -0.202 120.039 120.200 0.069 0.000 2.371 176 E HA -0.045 4.305 4.350 0.000 0.000 0.194 176 E C 0.289 176.913 176.600 0.040 0.000 1.012 176 E CA 0.262 56.689 56.400 0.046 0.000 0.860 176 E CB -0.304 29.416 29.700 0.034 0.000 0.811 176 E HN 0.290 nan 8.360 nan 0.000 0.502 177 C N 0.394 119.727 119.300 0.056 0.000 2.534 177 C HA 0.682 5.142 4.460 0.000 0.000 0.385 177 C C 1.555 176.574 174.990 0.048 0.000 1.264 177 C CA -0.224 58.824 59.018 0.049 0.000 2.342 177 C CB 0.690 28.472 27.740 0.070 0.000 2.564 177 C HN 0.297 nan 8.230 nan 0.000 0.603 178 G N 2.148 110.974 108.800 0.043 0.000 3.262 178 G HA2 0.295 4.255 3.960 0.000 0.000 0.228 178 G HA3 0.295 4.255 3.960 0.000 0.000 0.228 178 G C 0.261 175.193 174.900 0.054 0.000 1.197 178 G CA -0.302 44.824 45.100 0.044 0.000 0.819 178 G HN 0.760 nan 8.290 nan 0.000 0.531 179 L N 0.331 121.592 121.223 0.063 0.000 2.399 179 L HA 0.316 4.656 4.340 0.000 0.000 0.266 179 L C 0.255 177.148 176.870 0.038 0.000 1.114 179 L CA -0.491 54.399 54.840 0.082 0.000 0.804 179 L CB 1.418 43.548 42.059 0.118 0.000 1.146 179 L HN -0.153 nan 8.230 nan 0.000 0.451 180 T N 4.219 118.788 114.554 0.024 0.000 2.747 180 T HA 0.396 4.746 4.350 0.000 0.000 0.301 180 T C -0.184 174.392 174.700 -0.207 0.000 0.952 180 T CA -0.394 61.656 62.100 -0.084 0.000 0.983 180 T CB 0.070 68.893 68.868 -0.076 0.000 0.930 180 T HN 0.110 nan 8.240 nan 0.000 0.494 181 L N 4.493 125.570 121.223 -0.244 0.000 2.334 181 L HA 0.538 4.878 4.340 0.000 0.000 0.276 181 L C 0.242 176.894 176.870 -0.363 0.000 1.014 181 L CA -0.710 53.962 54.840 -0.279 0.000 0.815 181 L CB 1.333 43.259 42.059 -0.220 0.000 1.268 181 L HN 0.595 nan 8.230 nan 0.000 0.428 182 H N 0.270 119.324 119.070 -0.026 0.000 2.621 182 H HA 0.240 4.796 4.556 0.000 0.000 0.360 182 H C -0.928 174.356 175.328 -0.073 0.000 1.163 182 H CA -0.858 55.171 56.048 -0.032 0.000 1.194 182 H CB 2.163 31.924 29.762 -0.000 0.000 1.649 182 H HN 0.464 nan 8.280 nan 0.000 0.532 183 D N 0.560 121.002 120.400 0.069 0.000 2.358 183 D HA 0.074 4.714 4.640 0.000 0.000 0.258 183 D C 1.247 177.555 176.300 0.013 0.000 1.223 183 D CA -0.029 53.968 54.000 -0.004 0.000 0.886 183 D CB 0.787 41.588 40.800 0.001 0.000 1.120 183 D HN 0.758 nan 8.370 nan 0.000 0.482 184 G N 2.875 111.672 108.800 -0.006 0.000 2.650 184 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 184 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 184 G C 0.481 175.387 174.900 0.010 0.000 1.136 184 G CA 0.173 45.286 45.100 0.022 0.000 0.789 184 G HN 0.788 nan 8.290 nan 0.000 0.536 185 E N -2.038 118.163 120.200 0.002 0.000 2.868 185 E HA -0.159 4.191 4.350 0.000 0.000 0.278 185 E C -0.758 175.836 176.600 -0.010 0.000 1.009 185 E CA 0.308 56.704 56.400 -0.006 0.000 0.856 185 E CB -1.532 28.156 29.700 -0.020 0.000 1.428 185 E HN 0.274 nan 8.360 nan 0.000 0.423 186 V N 0.468 120.388 119.914 0.010 0.000 2.524 186 V HA 0.252 4.372 4.120 0.000 0.000 0.297 186 V C 0.490 176.620 176.094 0.060 0.000 1.035 186 V CA 0.216 62.523 62.300 0.011 0.000 0.867 186 V CB 1.667 33.491 31.823 0.002 0.000 1.004 186 V HN 0.106 nan 8.190 nan 0.000 0.426 187 S N 4.781 120.522 115.700 0.068 0.000 2.499 187 S HA 0.453 4.923 4.470 0.000 0.000 0.225 187 S C 0.298 174.975 174.600 0.127 0.000 1.050 187 S CA 0.354 58.622 58.200 0.114 0.000 0.928 187 S CB 0.155 63.419 63.200 0.108 0.000 0.803 187 S HN 0.536 nan 8.310 nan 0.000 0.506 188 L N 2.550 123.851 121.223 0.130 0.000 2.388 188 L HA 0.569 4.909 4.340 0.000 0.000 0.264 188 L C -2.514 174.459 176.870 0.171 0.000 0.998 188 L CA -2.526 52.421 54.840 0.179 0.000 0.817 188 L CB 2.260 44.490 42.059 0.284 0.000 1.338 188 L HN 0.054 nan 8.230 nan 0.000 0.414 189 P HA 0.224 nan 4.420 nan 0.000 0.272 189 P C -1.278 176.154 177.300 0.220 0.000 1.223 189 P CA -0.262 62.905 63.100 0.111 0.000 0.784 189 P CB 1.407 33.141 31.700 0.057 0.000 0.923 190 A N 1.587 124.495 122.820 0.147 0.000 2.374 190 A HA 0.576 4.896 4.320 0.000 0.000 0.305 190 A C 1.148 178.810 177.584 0.130 0.000 1.053 190 A CA -0.219 51.946 52.037 0.214 0.000 0.726 190 A CB 1.362 20.407 19.000 0.075 0.000 1.229 190 A HN 0.468 nan 8.150 nan 0.000 0.431 191 A N 1.396 124.302 122.820 0.144 0.000 1.978 191 A HA -0.178 4.142 4.320 0.000 0.000 0.220 191 A C 1.751 179.396 177.584 0.101 0.000 1.170 191 A CA 2.061 54.157 52.037 0.100 0.000 0.636 191 A CB -0.624 18.437 19.000 0.103 0.000 0.810 191 A HN 1.057 nan 8.150 nan 0.000 0.448 192 E N -0.395 119.874 120.200 0.116 0.000 2.209 192 E HA -0.232 4.118 4.350 0.000 0.000 0.196 192 E C 0.696 177.372 176.600 0.126 0.000 0.993 192 E CA 1.420 57.894 56.400 0.123 0.000 0.819 192 E CB -0.350 29.412 29.700 0.104 0.000 0.745 192 E HN 0.535 nan 8.360 nan 0.000 0.477 193 D N 0.093 120.548 120.400 0.093 0.000 2.347 193 D HA 0.044 4.684 4.640 0.000 0.000 0.213 193 D C 1.745 178.079 176.300 0.056 0.000 0.985 193 D CA 0.518 54.571 54.000 0.089 0.000 0.879 193 D CB 0.067 40.898 40.800 0.052 0.000 0.919 193 D HN 0.370 nan 8.370 nan 0.000 0.526 194 M N -0.034 119.588 119.600 0.036 0.000 2.349 194 M HA -0.009 4.471 4.480 0.000 0.000 0.266 194 M C 2.082 178.373 176.300 -0.015 0.000 1.076 194 M CA 0.582 55.874 55.300 -0.013 0.000 1.126 194 M CB 0.111 32.699 32.600 -0.020 0.000 1.392 194 M HN -0.019 nan 8.290 nan 0.000 0.440 195 L N 0.046 121.298 121.223 0.048 0.000 1.989 195 L HA -0.179 4.161 4.340 0.000 0.000 0.211 195 L C -0.456 176.331 176.870 -0.138 0.000 1.071 195 L CA 1.684 56.538 54.840 0.023 0.000 0.749 195 L CB -2.230 40.001 42.059 0.286 0.000 0.890 195 L HN 0.147 nan 8.230 nan 0.000 0.431 196 P HA -0.173 nan 4.420 nan 0.000 0.216 196 P C 1.776 179.009 177.300 -0.112 0.000 1.150 196 P CA 1.532 64.615 63.100 -0.029 0.000 0.837 196 P CB 0.020 31.819 31.700 0.166 0.000 0.786 197 I N -1.056 119.479 120.570 -0.057 0.000 2.353 197 I HA -0.176 3.994 4.170 0.000 0.000 0.248 197 I C 2.297 178.335 176.117 -0.130 0.000 1.119 197 I CA 1.257 62.519 61.300 -0.064 0.000 1.417 197 I CB -0.795 37.178 38.000 -0.044 0.000 1.078 197 I HN -0.096 nan 8.210 nan 0.000 0.421 198 A N -0.058 122.661 122.820 -0.167 0.000 1.930 198 A HA -0.203 4.117 4.320 0.000 0.000 0.217 198 A C 2.496 179.934 177.584 -0.242 0.000 1.175 198 A CA 2.019 53.944 52.037 -0.187 0.000 0.627 198 A CB -0.679 18.218 19.000 -0.171 0.000 0.815 198 A HN 0.377 nan 8.150 nan 0.000 0.443 199 S N 0.150 115.622 115.700 -0.380 0.000 2.368 199 S HA -0.243 4.227 4.470 0.000 0.000 0.225 199 S C 2.247 176.688 174.600 -0.265 0.000 1.030 199 S CA 1.702 59.623 58.200 -0.465 0.000 0.999 199 S CB -0.483 62.192 63.200 -0.874 0.000 0.844 199 S HN 0.788 nan 8.310 nan 0.000 0.459 200 Q N 0.341 120.018 119.800 -0.204 0.000 2.167 200 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 200 Q C 1.983 177.921 176.000 -0.103 0.000 0.970 200 Q CA 1.143 56.869 55.803 -0.128 0.000 0.855 200 Q CB -0.398 28.278 28.738 -0.102 0.000 0.911 200 Q HN 0.475 nan 8.270 nan 0.000 0.438 201 K N 0.806 121.141 120.400 -0.108 0.000 2.103 201 K HA 0.006 4.326 4.320 0.000 0.000 0.204 201 K C 2.190 178.744 176.600 -0.076 0.000 1.052 201 K CA 0.802 57.040 56.287 -0.082 0.000 0.945 201 K CB -0.108 32.340 32.500 -0.086 0.000 0.722 201 K HN 0.191 nan 8.250 nan 0.000 0.443 202 L N 0.911 122.074 121.223 -0.100 0.000 2.017 202 L HA -0.188 4.152 4.340 0.000 0.000 0.208 202 L C 2.420 179.252 176.870 -0.064 0.000 1.073 202 L CA 1.384 56.175 54.840 -0.082 0.000 0.745 202 L CB -0.505 41.487 42.059 -0.112 0.000 0.894 202 L HN 0.196 nan 8.230 nan 0.000 0.432 203 A N -0.482 122.293 122.820 -0.075 0.000 2.024 203 A HA -0.162 4.159 4.320 0.000 0.000 0.220 203 A C 2.138 179.700 177.584 -0.038 0.000 1.164 203 A CA 1.716 53.723 52.037 -0.051 0.000 0.643 203 A CB -0.546 18.422 19.000 -0.054 0.000 0.806 203 A HN 0.542 nan 8.150 nan 0.000 0.451 204 A N -2.139 120.656 122.820 -0.041 0.000 2.308 204 A HA 0.443 4.763 4.320 0.000 0.000 0.217 204 A C 1.694 179.264 177.584 -0.024 0.000 1.216 204 A CA 1.073 53.091 52.037 -0.030 0.000 0.864 204 A CB -0.721 18.260 19.000 -0.032 0.000 0.902 204 A HN 1.869 nan 8.150 nan 0.000 0.499 205 G N 0.019 108.804 108.800 -0.025 0.000 2.160 205 G HA2 -0.241 3.720 3.960 0.000 0.000 0.251 205 G HA3 -0.241 3.720 3.960 0.000 0.000 0.251 205 G C -0.205 174.687 174.900 -0.013 0.000 1.008 205 G CA 0.317 45.408 45.100 -0.016 0.000 0.724 205 G HN 0.651 nan 8.290 nan 0.000 0.514 206 E N 1.505 121.692 120.200 -0.021 0.000 1.964 206 E HA 0.385 4.735 4.350 0.000 0.000 0.264 206 E C 0.796 177.389 176.600 -0.011 0.000 1.120 206 E CA 0.417 56.807 56.400 -0.017 0.000 1.061 206 E CB 0.185 29.870 29.700 -0.025 0.000 1.190 206 E HN 0.547 nan 8.360 nan 0.000 0.459 207 T N -2.172 112.387 114.554 0.008 0.000 2.907 207 T HA 0.705 5.055 4.350 0.000 0.000 0.290 207 T C -0.040 174.695 174.700 0.059 0.000 1.066 207 T CA -0.915 61.204 62.100 0.031 0.000 1.012 207 T CB 1.744 70.628 68.868 0.027 0.000 1.184 207 T HN 0.098 nan 8.240 nan 0.000 0.522 208 V N -1.936 118.038 119.914 0.099 0.000 3.007 208 V HA 0.959 5.079 4.120 0.000 0.000 0.311 208 V C 0.146 176.315 176.094 0.125 0.000 1.120 208 V CA -1.307 61.072 62.300 0.130 0.000 0.980 208 V CB 1.001 32.930 31.823 0.177 0.000 1.033 208 V HN 1.462 nan 8.190 nan 0.000 0.429 209 A N 2.407 125.314 122.820 0.145 0.000 2.346 209 A HA 0.603 4.923 4.320 0.000 0.000 0.252 209 A C 1.287 178.879 177.584 0.013 0.000 1.089 209 A CA 0.266 52.346 52.037 0.072 0.000 0.797 209 A CB 0.749 19.791 19.000 0.070 0.000 1.047 209 A HN 1.481 nan 8.150 nan 0.000 0.494 210 V N 1.496 121.385 119.914 -0.041 0.000 2.250 210 V HA -0.284 3.836 4.120 0.000 0.000 0.250 210 V C 2.617 178.629 176.094 -0.137 0.000 1.060 210 V CA 2.553 64.799 62.300 -0.090 0.000 1.030 210 V CB -1.019 30.753 31.823 -0.085 0.000 0.643 210 V HN 1.035 nan 8.190 nan 0.000 0.445 211 E N -0.322 119.760 120.200 -0.197 0.000 2.401 211 E HA -0.242 4.108 4.350 0.000 0.000 0.199 211 E C 1.398 177.822 176.600 -0.294 0.000 1.023 211 E CA 1.413 57.650 56.400 -0.273 0.000 0.859 211 E CB -0.518 28.970 29.700 -0.353 0.000 0.780 211 E HN 0.748 nan 8.360 nan 0.000 0.523 212 H N 0.437 119.493 119.070 -0.023 0.000 2.594 212 H HA 0.440 4.996 4.556 0.000 0.000 0.279 212 H C 0.128 175.459 175.328 0.005 0.000 1.042 212 H CA 0.205 56.255 56.048 0.003 0.000 1.177 212 H CB 0.429 30.205 29.762 0.023 0.000 1.524 212 H HN 0.187 nan 8.280 nan 0.000 0.537 213 A N 2.182 125.006 122.820 0.006 0.000 2.347 213 A HA 0.366 4.686 4.320 0.000 0.000 0.287 213 A C 0.410 177.901 177.584 -0.154 0.000 1.199 213 A CA -0.253 51.702 52.037 -0.137 0.000 0.851 213 A CB 0.058 18.710 19.000 -0.580 0.000 1.118 213 A HN 0.536 nan 8.150 nan 0.000 0.525 214 E N 2.387 122.603 120.200 0.027 0.000 2.429 214 E HA 0.685 5.035 4.350 0.000 0.000 0.276 214 E C -3.163 173.447 176.600 0.016 0.000 0.953 214 E CA -2.328 54.076 56.400 0.005 0.000 0.787 214 E CB 1.116 30.870 29.700 0.090 0.000 1.307 214 E HN 0.308 nan 8.360 nan 0.000 0.458 215 P HA 0.088 nan 4.420 nan 0.000 0.276 215 P C -0.573 176.361 177.300 -0.611 0.000 1.244 215 P CA -0.617 62.285 63.100 -0.331 0.000 0.801 215 P CB 0.802 32.239 31.700 -0.437 0.000 1.006 216 V N 2.897 122.546 119.914 -0.442 0.000 2.775 216 V HA 0.165 4.285 4.120 0.000 0.000 0.299 216 V C -1.087 174.688 176.094 -0.531 0.000 1.062 216 V CA 0.005 62.075 62.300 -0.383 0.000 1.063 216 V CB -0.420 31.288 31.823 -0.191 0.000 0.994 216 V HN 0.301 nan 8.190 nan 0.000 0.483 217 Y N 6.478 126.781 120.300 0.005 0.000 2.345 217 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 217 Y C 0.023 175.942 175.900 0.032 0.000 0.959 217 Y CA -0.775 57.340 58.100 0.025 0.000 1.204 217 Y CB 1.190 39.673 38.460 0.039 0.000 1.135 217 Y HN 0.450 nan 8.280 nan 0.000 0.477 218 L N 0.000 121.312 121.223 0.149 0.000 2.949 218 L HA 0.000 4.340 4.340 0.000 0.000 0.249 218 L CA 0.000 54.917 54.840 0.128 0.000 0.813 218 L CB 0.000 42.134 42.059 0.125 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502