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 2owr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFSNIRAKL XXXVTTIVGY HPAAXXXXXX KDRSFEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 0.000 176.127 176.300 -0.289 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 N N -0.419 118.158 118.700 -0.205 0.000 2.312 2 N HA 0.713 5.453 4.740 0.000 0.000 0.296 2 N C -1.369 173.953 175.510 -0.314 0.000 1.193 2 N CA -0.271 52.631 53.050 -0.247 0.000 0.773 2 N CB 2.841 41.243 38.487 -0.143 0.000 1.435 2 N HN 0.551 nan 8.380 nan 0.000 0.484 3 S N -0.012 115.335 115.700 -0.588 0.000 2.745 3 S HA 0.758 5.228 4.470 0.000 0.000 0.306 3 S C -1.232 172.981 174.600 -0.646 0.000 1.137 3 S CA -0.555 57.286 58.200 -0.598 0.000 0.900 3 S CB 1.194 64.049 63.200 -0.576 0.000 1.176 3 S HN 0.322 nan 8.310 nan 0.000 0.520 4 V N 0.030 119.823 119.914 -0.203 0.000 2.925 4 V HA 0.929 5.050 4.120 0.000 0.000 0.311 4 V C -0.776 175.463 176.094 0.242 0.000 1.104 4 V CA -0.587 61.756 62.300 0.073 0.000 0.954 4 V CB 1.208 33.050 31.823 0.031 0.000 1.022 4 V HN 0.878 nan 8.190 nan 0.000 0.427 5 T N 1.210 115.911 114.554 0.246 0.000 2.883 5 T HA 0.777 5.127 4.350 0.000 0.000 0.296 5 T C -0.775 173.979 174.700 0.089 0.000 1.117 5 T CA -0.734 61.450 62.100 0.140 0.000 1.006 5 T CB 2.035 70.952 68.868 0.080 0.000 1.191 5 T HN 0.754 nan 8.240 nan 0.000 0.508 6 V N 1.591 121.552 119.914 0.079 0.000 2.555 6 V HA 0.716 4.836 4.120 0.000 0.000 0.302 6 V C -0.183 175.983 176.094 0.120 0.000 1.038 6 V CA -0.366 61.997 62.300 0.104 0.000 0.887 6 V CB 1.640 33.524 31.823 0.102 0.000 0.991 6 V HN 1.103 nan 8.190 nan 0.000 0.434 7 S N 1.643 117.448 115.700 0.175 0.000 3.848 7 S HA 0.511 4.981 4.470 0.000 0.000 0.266 7 S C -0.544 174.250 174.600 0.323 0.000 1.050 7 S CA -0.500 57.843 58.200 0.239 0.000 1.322 7 S CB 1.071 64.468 63.200 0.327 0.000 1.264 7 S HN 1.000 nan 8.310 nan 0.000 0.751 8 H N -1.219 117.906 119.070 0.092 0.000 2.541 8 H HA 0.743 5.299 4.556 0.000 0.000 0.246 8 H C -0.644 174.452 175.328 -0.388 0.000 1.341 8 H CA -0.422 55.627 56.048 0.003 0.000 1.469 8 H CB 0.151 29.954 29.762 0.069 0.000 1.472 8 H HN 0.951 nan 8.280 nan 0.000 0.503 9 A N 3.904 126.190 122.820 -0.890 0.000 2.526 9 A HA -0.084 4.236 4.320 0.000 0.000 0.623 9 A C -2.730 174.698 177.584 -0.260 0.000 0.455 9 A CA -0.551 50.764 52.037 -1.204 0.000 0.318 9 A CB -1.094 17.263 19.000 -1.071 0.000 3.569 9 A HN 0.594 nan 8.150 nan 0.000 0.507 10 P HA 0.354 nan 4.420 nan 0.000 0.256 10 P C 0.574 177.883 177.300 0.015 0.000 1.384 10 P CA 0.871 63.883 63.100 -0.146 0.000 0.879 10 P CB -0.516 31.188 31.700 0.006 0.000 1.403 11 Y N -3.124 117.253 120.300 0.127 0.000 3.006 11 Y HA -0.242 4.308 4.550 -0.000 0.000 0.465 11 Y C 0.509 176.462 175.900 0.088 0.000 1.308 11 Y CA 1.658 59.824 58.100 0.110 0.000 2.396 11 Y CB -2.535 35.971 38.460 0.076 0.000 0.909 11 Y HN 0.013 nan 8.280 nan 0.000 0.496 12 T N 1.756 116.430 114.554 0.201 0.000 2.893 12 T HA 0.781 5.131 4.350 0.000 0.000 0.293 12 T C -0.530 174.218 174.700 0.079 0.000 1.027 12 T CA -0.486 61.690 62.100 0.127 0.000 0.988 12 T CB 2.319 71.259 68.868 0.119 0.000 1.043 12 T HN 0.128 nan 8.240 nan 0.000 0.461 13 I N 2.281 122.883 120.570 0.053 0.000 2.439 13 I HA 0.284 4.454 4.170 0.000 0.000 0.283 13 I C -0.062 176.146 176.117 0.152 0.000 1.023 13 I CA -0.652 60.669 61.300 0.035 0.000 1.100 13 I CB 1.840 39.730 38.000 -0.182 0.000 1.238 13 I HN 0.525 nan 8.210 nan 0.000 0.445 14 T N 6.043 120.671 114.554 0.123 0.000 2.780 14 T HA 0.442 4.792 4.350 0.000 0.000 0.294 14 T C -0.780 174.005 174.700 0.143 0.000 0.949 14 T CA -0.087 62.062 62.100 0.082 0.000 1.074 14 T CB 0.184 69.072 68.868 0.034 0.000 0.910 14 T HN 0.436 nan 8.240 nan 0.000 0.501 15 Y N 0.432 120.755 120.300 0.040 0.000 2.524 15 Y HA 0.630 5.180 4.550 0.000 0.000 0.347 15 Y C -0.257 175.751 175.900 0.179 0.000 1.005 15 Y CA -1.702 56.446 58.100 0.079 0.000 1.025 15 Y CB 0.638 39.132 38.460 0.058 0.000 1.275 15 Y HN 0.653 nan 8.280 nan 0.000 0.460 16 H N 2.148 121.410 119.070 0.321 0.000 2.790 16 H HA 0.139 4.695 4.556 0.000 0.000 0.358 16 H C 1.031 176.606 175.328 0.412 0.000 1.103 16 H CA 0.785 57.016 56.048 0.304 0.000 1.426 16 H CB 0.897 30.890 29.762 0.385 0.000 1.424 16 H HN 0.947 nan 8.280 nan 0.000 0.599 17 N N 2.143 120.912 118.700 0.114 0.000 2.443 17 N HA -0.176 4.564 4.740 0.000 0.000 0.184 17 N C 0.377 176.105 175.510 0.364 0.000 1.037 17 N CA 0.509 53.704 53.050 0.241 0.000 0.896 17 N CB 0.164 38.675 38.487 0.039 0.000 0.959 17 N HN 0.656 nan 8.380 nan 0.000 0.442 18 D N -0.459 120.230 120.400 0.481 0.000 2.263 18 D HA -0.145 4.495 4.640 0.000 0.000 0.208 18 D C 0.586 176.947 176.300 0.102 0.000 0.971 18 D CA 0.852 54.940 54.000 0.148 0.000 0.867 18 D CB -0.220 40.463 40.800 -0.196 0.000 0.929 18 D HN 0.459 nan 8.370 nan 0.000 0.492 19 W N 0.650 122.137 121.300 0.312 0.000 3.290 19 W HA 0.147 4.807 4.660 0.000 0.000 0.287 19 W C 2.029 178.525 176.519 -0.038 0.000 1.288 19 W CA -0.452 56.993 57.345 0.167 0.000 1.725 19 W CB 0.176 29.735 29.460 0.165 0.000 1.103 19 W HN -0.109 nan 8.180 nan 0.000 0.670 20 E N 1.805 122.157 120.200 0.253 0.000 2.077 20 E HA -0.150 4.200 4.350 0.000 0.000 0.193 20 E C -0.822 175.772 176.600 -0.011 0.000 0.989 20 E CA 1.258 57.735 56.400 0.128 0.000 0.800 20 E CB -1.114 28.725 29.700 0.233 0.000 0.746 20 E HN -0.020 nan 8.360 nan 0.000 0.452 21 P HA 0.015 nan 4.420 nan 0.000 0.269 21 P C -0.082 177.130 177.300 -0.146 0.000 1.461 21 P CA 0.386 63.459 63.100 -0.046 0.000 0.809 21 P CB 0.448 32.174 31.700 0.043 0.000 1.503 22 V N -2.156 117.642 119.914 -0.193 0.000 3.264 22 V HA 0.036 4.156 4.120 0.000 0.000 0.262 22 V C 1.797 177.808 176.094 -0.138 0.000 1.616 22 V CA 0.316 62.511 62.300 -0.175 0.000 1.033 22 V CB -0.090 31.578 31.823 -0.258 0.000 0.865 22 V HN -0.030 nan 8.190 nan 0.000 0.420 23 M N 0.122 119.602 119.600 -0.201 0.000 2.117 23 M HA -0.100 4.380 4.480 0.000 0.000 0.262 23 M C 2.401 178.582 176.300 -0.197 0.000 1.065 23 M CA 2.045 57.172 55.300 -0.288 0.000 1.114 23 M CB -1.416 30.837 32.600 -0.579 0.000 1.361 23 M HN 0.422 nan 8.290 nan 0.000 0.408 24 S N 0.341 115.951 115.700 -0.151 0.000 2.353 24 S HA -0.200 4.270 4.470 0.000 0.000 0.222 24 S C 1.886 176.391 174.600 -0.159 0.000 1.035 24 S CA 1.424 59.551 58.200 -0.121 0.000 1.025 24 S CB -0.106 63.039 63.200 -0.092 0.000 0.902 24 S HN 0.567 nan 8.310 nan 0.000 0.440 25 Q N -0.114 119.564 119.800 -0.203 0.000 2.224 25 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 25 Q C 2.213 178.004 176.000 -0.348 0.000 0.970 25 Q CA 1.085 56.664 55.803 -0.374 0.000 0.865 25 Q CB -0.261 28.251 28.738 -0.377 0.000 0.922 25 Q HN 0.553 nan 8.270 nan 0.000 0.445 26 L N 0.011 121.165 121.223 -0.114 0.000 2.056 26 L HA -0.142 4.198 4.340 0.000 0.000 0.207 26 L C 2.133 179.044 176.870 0.067 0.000 1.078 26 L CA 1.099 55.966 54.840 0.045 0.000 0.749 26 L CB -0.261 41.791 42.059 -0.011 0.000 0.901 26 L HN -0.071 nan 8.230 nan 0.000 0.433 27 V N -0.225 119.675 119.914 -0.024 0.000 2.287 27 V HA -0.322 3.798 4.120 0.000 0.000 0.248 27 V C 2.560 178.703 176.094 0.081 0.000 1.053 27 V CA 2.233 64.554 62.300 0.034 0.000 1.027 27 V CB -0.656 31.160 31.823 -0.012 0.000 0.646 27 V HN 0.524 nan 8.190 nan 0.000 0.447 28 E N -0.670 119.524 120.200 -0.011 0.000 2.077 28 E HA -0.198 4.152 4.350 0.000 0.000 0.193 28 E C 2.186 178.861 176.600 0.125 0.000 0.989 28 E CA 1.376 57.770 56.400 -0.009 0.000 0.800 28 E CB -0.097 29.524 29.700 -0.131 0.000 0.746 28 E HN 0.530 nan 8.360 nan 0.000 0.452 29 F N -0.382 119.606 119.950 0.064 0.000 2.134 29 F HA -0.183 4.344 4.527 0.000 0.000 0.299 29 F C 2.253 178.104 175.800 0.084 0.000 1.097 29 F CA 0.885 58.925 58.000 0.066 0.000 1.264 29 F CB -1.113 37.945 39.000 0.097 0.000 1.001 29 F HN 0.164 nan 8.300 nan 0.000 0.479 30 Y N 1.167 121.590 120.300 0.204 0.000 2.220 30 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 30 Y C 2.229 178.198 175.900 0.115 0.000 1.129 30 Y CA 1.368 59.534 58.100 0.111 0.000 1.161 30 Y CB -0.693 37.843 38.460 0.126 0.000 0.997 30 Y HN -0.070 nan 8.280 nan 0.000 0.522 31 N N 0.844 119.607 118.700 0.104 0.000 2.104 31 N HA -0.218 4.522 4.740 0.000 0.000 0.190 31 N C 1.594 177.139 175.510 0.058 0.000 1.024 31 N CA 1.897 54.989 53.050 0.069 0.000 0.853 31 N CB -0.543 37.979 38.487 0.058 0.000 1.008 31 N HN 0.753 nan 8.380 nan 0.000 0.424 32 E N -0.341 119.888 120.200 0.049 0.000 2.482 32 E HA 0.001 4.351 4.350 0.000 0.000 0.196 32 E C 1.067 177.635 176.600 -0.055 0.000 1.047 32 E CA 0.481 56.898 56.400 0.029 0.000 0.869 32 E CB 0.171 29.875 29.700 0.007 0.000 0.836 32 E HN 0.059 nan 8.360 nan 0.000 0.520 33 V N -0.343 119.530 119.914 -0.069 0.000 3.411 33 V HA 0.287 4.407 4.120 0.000 0.000 0.287 33 V C 1.696 177.678 176.094 -0.187 0.000 1.543 33 V CA 0.705 62.908 62.300 -0.161 0.000 1.028 33 V CB 0.882 32.557 31.823 -0.245 0.000 0.840 33 V HN 0.371 nan 8.190 nan 0.000 0.435 34 A N 0.599 123.251 122.820 -0.280 0.000 1.930 34 A HA -0.109 4.211 4.320 0.000 0.000 0.217 34 A C 2.364 179.747 177.584 -0.336 0.000 1.175 34 A CA 2.150 53.852 52.037 -0.558 0.000 0.627 34 A CB -0.492 17.919 19.000 -0.982 0.000 0.815 34 A HN 0.691 nan 8.150 nan 0.000 0.443 35 S N -0.494 115.135 115.700 -0.118 0.000 2.343 35 S HA -0.229 4.241 4.470 0.000 0.000 0.219 35 S C 1.878 176.276 174.600 -0.337 0.000 1.033 35 S CA 1.163 59.200 58.200 -0.271 0.000 1.014 35 S CB -1.059 61.882 63.200 -0.432 0.000 0.915 35 S HN 0.742 nan 8.310 nan 0.000 0.435 36 W N 1.439 122.546 121.300 -0.322 0.000 2.325 36 W HA -0.092 4.568 4.660 -0.000 0.000 0.299 36 W C 2.287 178.350 176.519 -0.760 0.000 1.215 36 W CA 0.710 57.810 57.345 -0.408 0.000 1.244 36 W CB -0.773 28.492 29.460 -0.325 0.000 1.140 36 W HN 0.380 nan 8.180 nan 0.000 0.523 37 L N -0.064 120.700 121.223 -0.765 0.000 2.095 37 L HA -0.057 4.283 4.340 0.000 0.000 0.204 37 L C 1.980 178.598 176.870 -0.420 0.000 1.080 37 L CA 1.556 55.780 54.840 -1.027 0.000 0.759 37 L CB -0.852 40.613 42.059 -0.991 0.000 0.914 37 L HN -0.242 nan 8.230 nan 0.000 0.439 38 L N -0.201 120.865 121.223 -0.262 0.000 2.610 38 L HA 0.073 4.413 4.340 0.000 0.000 0.232 38 L C 2.385 179.208 176.870 -0.079 0.000 1.149 38 L CA 0.969 55.747 54.840 -0.104 0.000 0.872 38 L CB -0.900 41.071 42.059 -0.147 0.000 0.992 38 L HN 0.221 nan 8.230 nan 0.000 0.447 39 R N -0.503 119.932 120.500 -0.108 0.000 2.092 39 R HA -0.047 4.293 4.340 0.000 0.000 0.231 39 R C 0.039 176.345 176.300 0.009 0.000 1.119 39 R CA 0.728 56.791 56.100 -0.061 0.000 0.970 39 R CB -0.185 30.073 30.300 -0.070 0.000 0.864 39 R HN 0.356 nan 8.270 nan 0.000 0.440 40 D N 1.219 121.659 120.400 0.068 0.000 2.253 40 D HA 0.089 4.729 4.640 0.000 0.000 0.249 40 D C -0.274 176.104 176.300 0.129 0.000 1.049 40 D CA -0.194 53.878 54.000 0.121 0.000 0.929 40 D CB 0.869 41.798 40.800 0.216 0.000 1.176 40 D HN 0.011 nan 8.370 nan 0.000 0.437 41 E N 0.557 120.813 120.200 0.093 0.000 2.415 41 E HA 0.140 4.490 4.350 0.000 0.000 0.263 41 E C 0.170 176.843 176.600 0.122 0.000 0.995 41 E CA 0.332 56.785 56.400 0.088 0.000 0.915 41 E CB 0.538 30.270 29.700 0.053 0.000 0.951 41 E HN 0.420 nan 8.360 nan 0.000 0.449 42 T N -0.432 114.221 114.554 0.164 0.000 2.932 42 T HA 0.424 4.774 4.350 0.000 0.000 0.289 42 T C -0.216 174.582 174.700 0.162 0.000 1.039 42 T CA -0.959 61.271 62.100 0.217 0.000 1.024 42 T CB 1.883 71.035 68.868 0.473 0.000 1.090 42 T HN 0.200 nan 8.240 nan 0.000 0.496 43 S N 2.938 118.715 115.700 0.128 0.000 2.530 43 S HA 0.616 5.086 4.470 0.000 0.000 0.322 43 S C -2.463 172.204 174.600 0.111 0.000 1.085 43 S CA -1.648 56.613 58.200 0.101 0.000 1.096 43 S CB 0.715 63.947 63.200 0.053 0.000 0.988 43 S HN 0.679 nan 8.310 nan 0.000 0.466 44 P HA 0.333 nan 4.420 nan 0.000 0.307 44 P C -0.044 177.353 177.300 0.161 0.000 1.306 44 P CA -0.725 62.457 63.100 0.138 0.000 0.742 44 P CB 0.490 32.244 31.700 0.090 0.000 1.349 45 I N 0.727 121.304 120.570 0.011 0.000 2.813 45 I HA -0.034 4.136 4.170 0.000 0.000 0.287 45 I C -1.164 174.669 176.117 -0.474 0.000 1.196 45 I CA -1.338 59.887 61.300 -0.125 0.000 1.421 45 I CB 0.010 37.957 38.000 -0.088 0.000 1.365 45 I HN 0.293 nan 8.210 nan 0.000 0.591 46 P HA -0.189 nan 4.420 nan 0.000 0.216 46 P C 0.749 177.595 177.300 -0.757 0.000 1.153 46 P CA 1.292 63.517 63.100 -1.459 0.000 0.858 46 P CB 0.083 31.360 31.700 -0.704 0.000 0.789 47 D N -1.150 119.045 120.400 -0.343 0.000 2.389 47 D HA -0.120 4.520 4.640 0.000 0.000 0.221 47 D C 1.398 177.647 176.300 -0.085 0.000 0.974 47 D CA 0.997 54.916 54.000 -0.135 0.000 0.923 47 D CB -0.113 40.650 40.800 -0.062 0.000 0.892 47 D HN 0.210 nan 8.370 nan 0.000 0.518 48 K N -0.769 119.546 120.400 -0.142 0.000 2.402 48 K HA 0.082 4.402 4.320 0.000 0.000 0.203 48 K C 1.428 178.032 176.600 0.006 0.000 1.077 48 K CA -0.281 55.983 56.287 -0.040 0.000 1.051 48 K CB 0.201 32.686 32.500 -0.025 0.000 0.907 48 K HN 0.024 nan 8.250 nan 0.000 0.554 49 F N 0.981 120.820 119.950 -0.185 0.000 2.063 49 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 49 F C 1.548 176.944 175.800 -0.673 0.000 1.105 49 F CA 1.452 59.147 58.000 -0.509 0.000 1.215 49 F CB -0.757 37.821 39.000 -0.705 0.000 0.972 49 F HN -0.068 nan 8.300 nan 0.000 0.483 50 F N -0.760 119.229 119.950 0.065 0.000 2.668 50 F HA 0.254 4.781 4.527 0.000 0.000 0.301 50 F C 1.806 177.571 175.800 -0.057 0.000 1.106 50 F CA -0.345 57.626 58.000 -0.049 0.000 1.289 50 F CB -0.838 38.131 39.000 -0.051 0.000 1.006 50 F HN -0.103 nan 8.300 nan 0.000 0.535 51 I N -1.826 118.793 120.570 0.082 0.000 2.756 51 I HA -0.159 4.011 4.170 0.000 0.000 0.262 51 I C 2.188 178.337 176.117 0.054 0.000 1.225 51 I CA 1.162 62.502 61.300 0.067 0.000 1.472 51 I CB -0.268 37.762 38.000 0.050 0.000 1.094 51 I HN 0.060 nan 8.210 nan 0.000 0.454 52 Q N 1.612 121.427 119.800 0.025 0.000 2.436 52 Q HA 0.080 4.420 4.340 0.000 0.000 0.209 52 Q C 1.814 177.852 176.000 0.063 0.000 0.965 52 Q CA 1.149 57.007 55.803 0.091 0.000 0.910 52 Q CB -0.322 28.480 28.738 0.105 0.000 0.980 52 Q HN 0.691 nan 8.270 nan 0.000 0.491 53 L N -0.266 120.879 121.223 -0.129 0.000 2.610 53 L HA -0.006 4.334 4.340 0.000 0.000 0.232 53 L C 1.472 178.278 176.870 -0.107 0.000 1.149 53 L CA 0.575 55.085 54.840 -0.549 0.000 0.872 53 L CB -0.133 41.614 42.059 -0.520 0.000 0.992 53 L HN 0.115 nan 8.230 nan 0.000 0.447 54 K N -0.683 119.773 120.400 0.094 0.000 2.400 54 K HA 0.035 4.355 4.320 0.000 0.000 0.194 54 K C 0.619 177.386 176.600 0.277 0.000 1.033 54 K CA 0.067 56.474 56.287 0.200 0.000 1.021 54 K CB 0.306 32.888 32.500 0.138 0.000 0.808 54 K HN 0.186 nan 8.250 nan 0.000 0.505 55 Q N 1.587 121.557 119.800 0.283 0.000 2.286 55 Q HA 0.169 4.509 4.340 0.000 0.000 0.257 55 Q C -2.387 173.718 176.000 0.174 0.000 0.941 55 Q CA -2.133 53.809 55.803 0.232 0.000 0.912 55 Q CB 1.066 29.944 28.738 0.233 0.000 1.192 55 Q HN 0.069 nan 8.270 nan 0.000 0.410 56 P HA 0.067 nan 4.420 nan 0.000 0.272 56 P C 0.127 177.212 177.300 -0.358 0.000 1.223 56 P CA 0.052 62.793 63.100 -0.599 0.000 0.784 56 P CB 0.965 32.317 31.700 -0.580 0.000 0.923 57 L N 1.499 122.398 121.223 -0.540 0.000 2.642 57 L HA 0.206 4.546 4.340 0.000 0.000 0.233 57 L C 2.528 179.094 176.870 -0.507 0.000 1.077 57 L CA 0.271 54.709 54.840 -0.670 0.000 0.879 57 L CB -0.128 41.140 42.059 -1.319 0.000 1.151 57 L HN 0.290 nan 8.230 nan 0.000 0.495 58 R N 1.102 121.396 120.500 -0.345 0.000 2.148 58 R HA -0.097 4.243 4.340 0.000 0.000 0.227 58 R C 1.378 177.632 176.300 -0.076 0.000 1.103 58 R CA 1.433 57.474 56.100 -0.099 0.000 0.983 58 R CB -0.187 30.088 30.300 -0.041 0.000 0.874 58 R HN 0.458 nan 8.270 nan 0.000 0.451 59 N N 0.533 119.165 118.700 -0.113 0.000 2.336 59 N HA -0.027 4.713 4.740 0.000 0.000 0.189 59 N C -0.388 175.069 175.510 -0.089 0.000 1.113 59 N CA 0.300 53.300 53.050 -0.084 0.000 0.858 59 N CB 0.341 38.783 38.487 -0.076 0.000 0.970 59 N HN -0.155 nan 8.380 nan 0.000 0.471 60 K N 0.989 121.327 120.400 -0.103 0.000 2.138 60 K HA 0.301 4.621 4.320 0.000 0.000 0.263 60 K C 0.787 177.346 176.600 -0.068 0.000 0.965 60 K CA -0.362 55.869 56.287 -0.094 0.000 0.868 60 K CB 2.051 34.483 32.500 -0.113 0.000 1.083 60 K HN 0.392 nan 8.250 nan 0.000 0.443 61 R N -0.478 119.984 120.500 -0.064 0.000 2.541 61 R HA 0.271 4.611 4.340 0.000 0.000 0.332 61 R C -0.338 175.948 176.300 -0.024 0.000 0.951 61 R CA -0.302 55.771 56.100 -0.045 0.000 1.136 61 R CB 0.581 30.851 30.300 -0.050 0.000 1.449 61 R HN 0.132 nan 8.270 nan 0.000 0.531 62 V N 1.626 121.528 119.914 -0.020 0.000 2.668 62 V HA 0.272 4.392 4.120 0.000 0.000 0.304 62 V C -1.025 175.104 176.094 0.058 0.000 1.071 62 V CA -1.100 61.221 62.300 0.035 0.000 0.894 62 V CB 2.004 33.855 31.823 0.046 0.000 1.008 62 V HN 0.345 nan 8.190 nan 0.000 0.425 63 C N 6.101 125.454 119.300 0.089 0.000 2.355 63 C HA 0.827 5.287 4.460 0.000 0.000 0.332 63 C C -0.152 174.954 174.990 0.194 0.000 1.255 63 C CA -0.155 58.936 59.018 0.122 0.000 1.792 63 C CB 0.793 28.578 27.740 0.074 0.000 2.300 63 C HN 0.703 nan 8.230 nan 0.000 0.515 64 V N 6.130 126.184 119.914 0.232 0.000 2.350 64 V HA 0.399 4.519 4.120 0.000 0.000 0.285 64 V C 0.038 176.311 176.094 0.299 0.000 1.014 64 V CA -0.390 62.050 62.300 0.233 0.000 0.831 64 V CB 0.981 32.895 31.823 0.153 0.000 1.000 64 V HN 1.030 nan 8.190 nan 0.000 0.433 65 C N 4.825 124.246 119.300 0.201 0.000 2.345 65 C HA 0.894 5.354 4.460 0.000 0.000 0.323 65 C C 0.789 175.958 174.990 0.298 0.000 1.276 65 C CA -0.165 59.036 59.018 0.304 0.000 1.543 65 C CB 0.131 27.984 27.740 0.189 0.000 2.211 65 C HN 1.024 nan 8.230 nan 0.000 0.493 66 G N 3.851 112.896 108.800 0.408 0.000 2.471 66 G HA2 0.495 4.455 3.960 0.000 0.000 0.332 66 G HA3 0.495 4.455 3.960 0.000 0.000 0.332 66 G C 0.453 175.500 174.900 0.245 0.000 1.176 66 G CA -0.500 44.775 45.100 0.292 0.000 0.949 66 G HN 0.753 nan 8.290 nan 0.000 0.488 67 I N -0.240 120.345 120.570 0.026 0.000 2.353 67 I HA 0.102 4.272 4.170 0.000 0.000 0.248 67 I C 0.562 176.512 176.117 -0.279 0.000 1.119 67 I CA 1.330 62.387 61.300 -0.404 0.000 1.417 67 I CB -0.196 37.481 38.000 -0.539 0.000 1.078 67 I HN 0.687 nan 8.210 nan 0.000 0.421 68 D N -2.322 117.947 120.400 -0.218 0.000 2.692 68 D HA 0.315 4.955 4.640 0.000 0.000 0.290 68 D C -3.020 173.085 176.300 -0.325 0.000 1.281 68 D CA -1.595 52.270 54.000 -0.225 0.000 0.804 68 D CB 0.352 41.132 40.800 -0.032 0.000 1.331 68 D HN -0.266 nan 8.370 nan 0.000 0.432 69 P HA 0.168 nan 4.420 nan 0.000 0.272 69 P C -0.514 176.649 177.300 -0.228 0.000 1.230 69 P CA -0.079 62.820 63.100 -0.334 0.000 0.788 69 P CB 0.005 31.573 31.700 -0.220 0.000 0.949 70 Y N 1.922 122.140 120.300 -0.138 0.000 2.895 70 Y HA -0.061 4.489 4.550 0.000 0.000 0.334 70 Y C -0.702 175.160 175.900 -0.064 0.000 1.261 70 Y CA -0.887 57.161 58.100 -0.087 0.000 1.560 70 Y CB -1.040 37.381 38.460 -0.066 0.000 1.253 70 Y HN 0.465 nan 8.280 nan 0.000 0.582 71 P HA -0.183 nan 4.420 nan 0.000 0.217 71 P C -0.396 176.929 177.300 0.041 0.000 1.148 71 P CA 1.681 64.806 63.100 0.042 0.000 0.828 71 P CB 0.435 32.153 31.700 0.031 0.000 0.783 72 K N -0.562 119.873 120.400 0.058 0.000 2.426 72 K HA 0.224 4.544 4.320 0.000 0.000 0.251 72 K C -0.351 176.277 176.600 0.047 0.000 0.941 72 K CA -0.770 55.539 56.287 0.037 0.000 0.808 72 K CB 1.727 34.234 32.500 0.011 0.000 1.265 72 K HN -0.205 nan 8.250 nan 0.000 0.432 73 D N 0.149 120.573 120.400 0.041 0.000 2.907 73 D HA -0.120 4.520 4.640 0.000 0.000 0.226 73 D C 0.111 176.463 176.300 0.086 0.000 1.141 73 D CA 1.057 55.080 54.000 0.039 0.000 0.779 73 D CB -1.420 39.377 40.800 -0.005 0.000 1.095 73 D HN 0.857 nan 8.370 nan 0.000 0.430 74 G N 0.529 109.392 108.800 0.106 0.000 2.380 74 G HA2 0.281 4.241 3.960 0.000 0.000 0.242 74 G HA3 0.281 4.241 3.960 0.000 0.000 0.242 74 G C 1.231 176.174 174.900 0.071 0.000 1.298 74 G CA 0.599 45.762 45.100 0.106 0.000 0.878 74 G HN 0.224 nan 8.290 nan 0.000 0.542 75 T N -1.183 113.413 114.554 0.071 0.000 3.040 75 T HA 0.373 4.723 4.350 0.000 0.000 0.250 75 T C 1.855 176.569 174.700 0.024 0.000 1.058 75 T CA 0.882 63.014 62.100 0.052 0.000 0.988 75 T CB 0.348 69.259 68.868 0.073 0.000 0.993 75 T HN 1.953 nan 8.240 nan 0.000 0.519 76 G N 0.909 109.705 108.800 -0.007 0.000 2.268 76 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 76 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 76 G C 0.080 174.942 174.900 -0.062 0.000 1.010 76 G CA -0.059 45.012 45.100 -0.047 0.000 0.618 76 G HN 0.710 nan 8.290 nan 0.000 0.516 77 V N 3.325 123.236 119.914 -0.005 0.000 2.368 77 V HA 0.422 4.542 4.120 0.000 0.000 0.266 77 V C -1.709 174.399 176.094 0.024 0.000 1.045 77 V CA -1.459 60.860 62.300 0.031 0.000 0.899 77 V CB 1.313 33.183 31.823 0.077 0.000 1.006 77 V HN 0.118 nan 8.190 nan 0.000 0.470 78 P HA 0.087 nan 4.420 nan 0.000 0.261 78 P C 0.248 177.657 177.300 0.182 0.000 1.173 78 P CA 0.588 63.652 63.100 -0.060 0.000 0.760 78 P CB -0.027 31.699 31.700 0.043 0.000 0.783 79 F N -0.800 119.092 119.950 -0.098 0.000 2.590 79 F HA -0.231 4.296 4.527 0.000 0.000 0.471 79 F C 0.943 176.919 175.800 0.294 0.000 0.551 79 F CA 0.901 58.932 58.000 0.051 0.000 1.228 79 F CB -1.492 37.572 39.000 0.105 0.000 1.862 79 F HN 0.332 nan 8.300 nan 0.000 0.271 80 E N 1.539 121.955 120.200 0.359 0.000 2.299 80 E HA 0.291 4.641 4.350 0.000 0.000 0.272 80 E C -0.106 176.674 176.600 0.301 0.000 1.043 80 E CA 0.332 56.908 56.400 0.294 0.000 0.895 80 E CB 0.822 30.632 29.700 0.183 0.000 1.011 80 E HN 0.123 nan 8.360 nan 0.000 0.432 81 S N 5.638 121.492 115.700 0.258 0.000 2.399 81 S HA 0.303 4.773 4.470 0.000 0.000 0.215 81 S C -1.979 172.728 174.600 0.177 0.000 1.456 81 S CA -1.637 56.654 58.200 0.152 0.000 1.199 81 S CB 0.920 64.149 63.200 0.047 0.000 1.063 81 S HN 0.432 nan 8.310 nan 0.000 0.476 82 P HA -0.146 nan 4.420 nan 0.000 0.217 82 P C 0.899 178.278 177.300 0.132 0.000 1.151 82 P CA 1.212 64.384 63.100 0.119 0.000 0.849 82 P CB 0.014 31.764 31.700 0.084 0.000 0.787 83 N N -1.854 116.920 118.700 0.124 0.000 2.280 83 N HA -0.046 4.694 4.740 0.000 0.000 0.192 83 N C 0.215 175.860 175.510 0.226 0.000 1.109 83 N CA -0.490 52.641 53.050 0.134 0.000 0.855 83 N CB -1.106 37.427 38.487 0.076 0.000 0.974 83 N HN -0.028 nan 8.380 nan 0.000 0.482 84 F N 0.185 120.163 119.950 0.048 0.000 2.983 84 F HA -0.265 4.262 4.527 0.000 0.000 0.288 84 F C 0.646 176.467 175.800 0.034 0.000 0.980 84 F CA 0.686 58.727 58.000 0.068 0.000 0.965 84 F CB -1.675 37.391 39.000 0.110 0.000 0.967 84 F HN 0.203 nan 8.300 nan 0.000 0.800 85 T N -0.315 114.165 114.554 -0.125 0.000 2.969 85 T HA 0.131 4.481 4.350 0.000 0.000 0.250 85 T C 0.732 175.280 174.700 -0.252 0.000 1.021 85 T CA 0.151 62.154 62.100 -0.162 0.000 1.003 85 T CB 0.118 68.935 68.868 -0.086 0.000 1.040 85 T HN 0.021 nan 8.240 nan 0.000 0.492 86 K N 2.386 122.582 120.400 -0.340 0.000 2.249 86 K HA 0.278 4.598 4.320 0.000 0.000 0.280 86 K C 0.872 177.314 176.600 -0.262 0.000 1.033 86 K CA -0.114 55.919 56.287 -0.423 0.000 0.946 86 K CB 1.108 33.024 32.500 -0.975 0.000 1.005 86 K HN 0.190 nan 8.250 nan 0.000 0.469 87 K N 0.930 121.246 120.400 -0.140 0.000 2.211 87 K HA -0.075 4.245 4.320 0.000 0.000 0.203 87 K C 1.727 178.338 176.600 0.018 0.000 1.050 87 K CA 0.994 57.245 56.287 -0.061 0.000 0.945 87 K CB 0.208 32.699 32.500 -0.015 0.000 0.732 87 K HN 0.406 nan 8.250 nan 0.000 0.451 88 S N 1.332 117.116 115.700 0.140 0.000 2.345 88 S HA -0.120 4.350 4.470 0.000 0.000 0.220 88 S C 1.863 176.604 174.600 0.236 0.000 1.031 88 S CA 0.868 59.194 58.200 0.211 0.000 0.996 88 S CB -0.141 63.263 63.200 0.340 0.000 0.882 88 S HN 0.188 nan 8.310 nan 0.000 0.445 89 I N 1.865 122.615 120.570 0.300 0.000 2.614 89 I HA -0.079 4.091 4.170 0.000 0.000 0.258 89 I C 1.788 178.014 176.117 0.181 0.000 1.189 89 I CA 1.276 62.762 61.300 0.310 0.000 1.462 89 I CB -0.201 38.054 38.000 0.425 0.000 1.092 89 I HN 0.109 nan 8.210 nan 0.000 0.442 90 K N -0.029 120.311 120.400 -0.099 0.000 2.103 90 K HA -0.086 4.234 4.320 0.000 0.000 0.204 90 K C 1.866 178.519 176.600 0.087 0.000 1.052 90 K CA 1.006 57.212 56.287 -0.136 0.000 0.945 90 K CB -0.093 32.189 32.500 -0.363 0.000 0.722 90 K HN 0.311 nan 8.250 nan 0.000 0.443 91 E N 0.845 121.078 120.200 0.056 0.000 2.158 91 E HA -0.072 4.278 4.350 0.000 0.000 0.191 91 E C 2.046 178.678 176.600 0.053 0.000 0.982 91 E CA 0.752 57.190 56.400 0.064 0.000 0.823 91 E CB 0.031 29.768 29.700 0.060 0.000 0.766 91 E HN 0.339 nan 8.360 nan 0.000 0.468 92 I N 1.169 121.765 120.570 0.043 0.000 2.252 92 I HA -0.211 3.959 4.170 0.000 0.000 0.245 92 I C 2.558 178.502 176.117 -0.288 0.000 1.102 92 I CA 0.903 62.170 61.300 -0.055 0.000 1.385 92 I CB -0.366 37.621 38.000 -0.021 0.000 1.064 92 I HN -0.022 nan 8.210 nan 0.000 0.414 93 A N 0.451 123.101 122.820 -0.283 0.000 1.908 93 A HA -0.219 4.101 4.320 0.000 0.000 0.218 93 A C 2.478 179.936 177.584 -0.210 0.000 1.181 93 A CA 2.389 54.102 52.037 -0.539 0.000 0.627 93 A CB -0.734 18.293 19.000 0.046 0.000 0.818 93 A HN 0.425 nan 8.150 nan 0.000 0.445 94 S N 0.086 115.802 115.700 0.027 0.000 2.383 94 S HA -0.092 4.378 4.470 0.000 0.000 0.227 94 S C 2.206 176.791 174.600 -0.025 0.000 1.026 94 S CA 1.307 59.561 58.200 0.090 0.000 0.981 94 S CB -0.271 62.993 63.200 0.107 0.000 0.818 94 S HN 0.633 nan 8.310 nan 0.000 0.472 95 S N 1.638 117.268 115.700 -0.116 0.000 2.383 95 S HA 0.033 4.503 4.470 0.000 0.000 0.227 95 S C 1.733 176.168 174.600 -0.276 0.000 1.026 95 S CA 0.793 58.865 58.200 -0.214 0.000 0.981 95 S CB -0.274 62.753 63.200 -0.289 0.000 0.818 95 S HN 0.348 nan 8.310 nan 0.000 0.472 96 I N 1.374 121.744 120.570 -0.332 0.000 2.353 96 I HA -0.039 4.131 4.170 0.000 0.000 0.248 96 I C 2.563 178.660 176.117 -0.034 0.000 1.119 96 I CA 0.848 61.968 61.300 -0.301 0.000 1.417 96 I CB -1.582 36.087 38.000 -0.551 0.000 1.078 96 I HN 0.280 nan 8.210 nan 0.000 0.421 97 S N 1.061 116.787 115.700 0.045 0.000 2.370 97 S HA -0.187 4.283 4.470 0.000 0.000 0.226 97 S C 2.135 176.774 174.600 0.066 0.000 1.033 97 S CA 1.452 59.745 58.200 0.154 0.000 1.011 97 S CB -0.073 63.263 63.200 0.226 0.000 0.852 97 S HN 0.424 nan 8.310 nan 0.000 0.457 98 R N -0.029 120.475 120.500 0.007 0.000 2.200 98 R HA 0.226 4.566 4.340 0.000 0.000 0.208 98 R C 2.305 178.582 176.300 -0.039 0.000 1.033 98 R CA 0.596 56.686 56.100 -0.017 0.000 1.000 98 R CB -0.251 30.026 30.300 -0.039 0.000 0.906 98 R HN 0.392 nan 8.270 nan 0.000 0.462 99 L N 0.580 121.765 121.223 -0.064 0.000 2.068 99 L HA -0.106 4.234 4.340 0.000 0.000 0.204 99 L C 2.108 178.978 176.870 -0.000 0.000 1.076 99 L CA 1.644 56.441 54.840 -0.072 0.000 0.753 99 L CB -0.091 41.876 42.059 -0.153 0.000 0.910 99 L HN 0.257 nan 8.230 nan 0.000 0.439 100 T N -4.808 109.777 114.554 0.051 0.000 3.051 100 T HA 0.252 4.602 4.350 0.000 0.000 0.255 100 T C 1.395 176.132 174.700 0.062 0.000 1.085 100 T CA 0.477 62.633 62.100 0.093 0.000 1.109 100 T CB 0.660 69.642 68.868 0.191 0.000 0.921 100 T HN 0.498 nan 8.240 nan 0.000 0.488 101 G N 0.961 109.787 108.800 0.043 0.000 2.213 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 101 G C 0.130 175.033 174.900 0.005 0.000 0.991 101 G CA -0.169 44.944 45.100 0.022 0.000 0.629 101 G HN 0.687 nan 8.290 nan 0.000 0.517 102 V N 2.979 122.880 119.914 -0.021 0.000 2.434 102 V HA 0.294 4.414 4.120 0.000 0.000 0.281 102 V C 1.860 177.895 176.094 -0.098 0.000 1.005 102 V CA 1.094 63.304 62.300 -0.150 0.000 1.089 102 V CB 0.221 31.769 31.823 -0.458 0.000 0.978 102 V HN 0.555 nan 8.190 nan 0.000 0.474 103 I N 0.404 120.977 120.570 0.006 0.000 3.172 103 I HA 0.358 4.528 4.170 0.000 0.000 0.278 103 I C 0.307 176.488 176.117 0.107 0.000 1.174 103 I CA 0.237 61.592 61.300 0.092 0.000 1.445 103 I CB 0.173 38.194 38.000 0.036 0.000 1.175 103 I HN 0.320 nan 8.210 nan 0.000 0.447 104 D N 2.352 122.796 120.400 0.074 0.000 2.295 104 D HA 0.423 5.063 4.640 0.000 0.000 0.248 104 D C -1.061 175.376 176.300 0.229 0.000 1.154 104 D CA 0.354 54.385 54.000 0.053 0.000 0.857 104 D CB 1.083 41.897 40.800 0.024 0.000 1.117 104 D HN 0.389 nan 8.370 nan 0.000 0.468 105 Y N -1.266 119.045 120.300 0.018 0.000 2.702 105 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 105 Y C 0.047 175.922 175.900 -0.041 0.000 1.203 105 Y CA -0.976 57.127 58.100 0.005 0.000 1.072 105 Y CB 1.084 39.446 38.460 -0.164 0.000 1.327 105 Y HN -0.008 nan 8.280 nan 0.000 0.456 106 K N 0.585 121.009 120.400 0.040 0.000 2.350 106 K HA 0.512 4.832 4.320 0.000 0.000 0.196 106 K C 0.232 176.676 176.600 -0.260 0.000 1.084 106 K CA 0.531 56.775 56.287 -0.071 0.000 0.967 106 K CB 1.187 33.690 32.500 0.006 0.000 0.950 106 K HN 1.004 nan 8.250 nan 0.000 0.512 107 G N -0.503 108.123 108.800 -0.289 0.000 2.687 107 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 107 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 107 G C -2.248 172.457 174.900 -0.325 0.000 1.420 107 G CA -0.411 44.291 45.100 -0.663 0.000 0.796 107 G HN 0.030 nan 8.290 nan 0.000 0.485 108 Y N 0.463 120.567 120.300 -0.326 0.000 2.442 108 Y HA 0.650 5.200 4.550 0.000 0.000 0.330 108 Y C -1.340 174.579 175.900 0.032 0.000 1.100 108 Y CA -1.083 56.919 58.100 -0.164 0.000 1.034 108 Y CB 2.507 40.851 38.460 -0.193 0.000 1.285 108 Y HN 0.596 nan 8.280 nan 0.000 0.440 109 N N 5.252 123.641 118.700 -0.518 0.000 2.430 109 N HA 0.306 5.046 4.740 0.000 0.000 0.290 109 N C -0.461 174.818 175.510 -0.385 0.000 1.063 109 N CA -0.457 52.444 53.050 -0.248 0.000 0.883 109 N CB 1.525 39.949 38.487 -0.106 0.000 1.465 109 N HN 0.846 nan 8.380 nan 0.000 0.493 110 L N 2.056 123.191 121.223 -0.146 0.000 2.465 110 L HA 0.067 4.407 4.340 0.000 0.000 0.224 110 L C 1.459 178.313 176.870 -0.027 0.000 1.145 110 L CA 0.436 55.235 54.840 -0.068 0.000 0.834 110 L CB -0.153 41.930 42.059 0.040 0.000 0.944 110 L HN 0.505 nan 8.230 nan 0.000 0.451 111 N N 0.835 119.532 118.700 -0.005 0.000 2.457 111 N HA -0.065 4.675 4.740 0.000 0.000 0.180 111 N C 1.387 176.887 175.510 -0.017 0.000 1.050 111 N CA 0.626 53.692 53.050 0.027 0.000 0.906 111 N CB 0.138 38.663 38.487 0.063 0.000 0.968 111 N HN 0.497 nan 8.380 nan 0.000 0.445 112 I N -2.510 118.015 120.570 -0.074 0.000 3.914 112 I HA 0.365 4.535 4.170 0.000 0.000 0.333 112 I C -0.644 175.410 176.117 -0.104 0.000 1.449 112 I CA -0.206 61.048 61.300 -0.076 0.000 1.135 112 I CB 0.027 37.982 38.000 -0.075 0.000 1.073 112 I HN -0.181 nan 8.210 nan 0.000 0.401 113 I N 2.410 122.903 120.570 -0.128 0.000 2.321 113 I HA 0.277 4.447 4.170 0.000 0.000 0.291 113 I C -0.394 175.624 176.117 -0.164 0.000 0.998 113 I CA -0.588 60.611 61.300 -0.169 0.000 1.227 113 I CB 0.755 38.617 38.000 -0.230 0.000 1.368 113 I HN 0.023 nan 8.210 nan 0.000 0.466 114 D N 5.595 125.904 120.400 -0.153 0.000 2.487 114 D HA 0.140 4.780 4.640 0.000 0.000 0.243 114 D C 1.197 177.384 176.300 -0.188 0.000 1.154 114 D CA 1.332 55.249 54.000 -0.138 0.000 0.876 114 D CB 1.134 41.867 40.800 -0.113 0.000 1.161 114 D HN 0.954 nan 8.370 nan 0.000 0.478 115 G N 1.367 110.078 108.800 -0.149 0.000 2.241 115 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 115 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 115 G C 0.309 175.116 174.900 -0.154 0.000 0.998 115 G CA 0.127 45.134 45.100 -0.156 0.000 0.621 115 G HN 0.526 nan 8.290 nan 0.000 0.519 116 V N 1.596 121.406 119.914 -0.172 0.000 2.394 116 V HA 0.679 4.799 4.120 0.000 0.000 0.282 116 V C 0.078 176.166 176.094 -0.010 0.000 1.031 116 V CA -0.500 61.733 62.300 -0.111 0.000 0.881 116 V CB 1.615 33.331 31.823 -0.177 0.000 0.982 116 V HN 0.410 nan 8.190 nan 0.000 0.451 117 I N 9.074 129.673 120.570 0.050 0.000 2.328 117 I HA 0.555 4.725 4.170 0.000 0.000 0.287 117 I C -2.336 173.920 176.117 0.232 0.000 1.012 117 I CA -2.414 58.964 61.300 0.129 0.000 1.195 117 I CB 1.954 40.015 38.000 0.102 0.000 1.350 117 I HN 0.423 nan 8.210 nan 0.000 0.464 118 P HA 0.135 nan 4.420 nan 0.000 0.285 118 P C -1.372 176.261 177.300 0.554 0.000 1.259 118 P CA -0.307 63.023 63.100 0.382 0.000 0.794 118 P CB 0.639 32.546 31.700 0.345 0.000 0.940 119 W N 3.543 125.019 121.300 0.294 0.000 2.915 119 W HA 0.272 4.932 4.660 0.000 0.000 0.337 119 W C -1.238 175.363 176.519 0.136 0.000 1.102 119 W CA -0.579 56.882 57.345 0.194 0.000 1.224 119 W CB 2.607 32.186 29.460 0.198 0.000 1.416 119 W HN 0.265 nan 8.180 nan 0.000 0.503 120 N N 4.098 122.409 118.700 -0.648 0.000 2.408 120 N HA 0.069 4.809 4.740 0.000 0.000 0.280 120 N C 0.330 175.419 175.510 -0.702 0.000 1.002 120 N CA -0.305 52.396 53.050 -0.582 0.000 0.907 120 N CB 1.516 39.617 38.487 -0.644 0.000 1.161 120 N HN 0.475 nan 8.380 nan 0.000 0.488 121 Y N 2.748 122.813 120.300 -0.391 0.000 2.114 121 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 121 Y C -0.120 175.493 175.900 -0.479 0.000 1.143 121 Y CA 1.582 59.489 58.100 -0.321 0.000 1.135 121 Y CB 0.007 38.206 38.460 -0.436 0.000 0.980 121 Y HN 0.458 nan 8.280 nan 0.000 0.499 122 Y N -0.121 119.967 120.300 -0.353 0.000 2.323 122 Y HA 0.306 4.856 4.550 0.000 0.000 0.331 122 Y C 0.400 175.690 175.900 -1.017 0.000 1.092 122 Y CA -1.179 56.547 58.100 -0.623 0.000 1.150 122 Y CB 0.797 39.090 38.460 -0.278 0.000 1.200 122 Y HN -0.120 nan 8.280 nan 0.000 0.472 123 L N 1.797 121.981 121.223 -1.733 0.000 2.592 123 L HA 0.169 4.509 4.340 0.000 0.000 0.227 123 L C 0.382 176.536 176.870 -1.194 0.000 1.127 123 L CA 0.308 54.159 54.840 -1.649 0.000 0.884 123 L CB -0.651 40.124 42.059 -2.139 0.000 1.065 123 L HN 0.664 nan 8.230 nan 0.000 0.457 124 S N -1.845 113.368 115.700 -0.812 0.000 2.611 124 S HA 0.723 5.193 4.470 0.000 0.000 0.268 124 S C -0.782 173.857 174.600 0.064 0.000 1.156 124 S CA -0.806 57.288 58.200 -0.176 0.000 0.817 124 S CB 1.529 64.683 63.200 -0.077 0.000 1.122 124 S HN 0.099 nan 8.310 nan 0.000 0.466 125 C N -0.061 119.222 119.300 -0.029 0.000 3.086 125 C HA 0.723 5.183 4.460 0.000 0.000 0.311 125 C C -0.466 174.241 174.990 -0.471 0.000 1.260 125 C CA -0.995 57.824 59.018 -0.332 0.000 1.426 125 C CB 0.633 28.268 27.740 -0.175 0.000 1.826 125 C HN 1.114 nan 8.230 nan 0.000 0.474 126 K N 1.032 120.972 120.400 -0.766 0.000 2.530 126 K HA 0.056 4.376 4.320 0.000 0.000 0.280 126 K C -0.036 176.494 176.600 -0.116 0.000 1.004 126 K CA 0.032 56.148 56.287 -0.284 0.000 1.071 126 K CB 0.207 32.611 32.500 -0.159 0.000 0.876 126 K HN 0.664 nan 8.250 nan 0.000 0.487 127 L N 3.020 124.226 121.223 -0.028 0.000 2.660 127 L HA -0.079 4.261 4.340 0.000 0.000 0.272 127 L C 1.227 178.089 176.870 -0.012 0.000 1.194 127 L CA 1.969 56.807 54.840 -0.003 0.000 0.945 127 L CB -0.270 41.802 42.059 0.020 0.000 1.212 127 L HN 0.966 nan 8.230 nan 0.000 0.490 128 G N 3.047 111.841 108.800 -0.011 0.000 2.157 128 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 128 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 128 G C 0.217 175.105 174.900 -0.019 0.000 0.979 128 G CA 0.254 45.349 45.100 -0.009 0.000 0.650 128 G HN 0.597 nan 8.290 nan 0.000 0.529 129 E N 1.233 121.409 120.200 -0.040 0.000 2.402 129 E HA 0.364 4.714 4.350 0.000 0.000 0.244 129 E C -0.276 176.285 176.600 -0.066 0.000 0.945 129 E CA -0.463 55.907 56.400 -0.050 0.000 0.774 129 E CB 1.010 30.677 29.700 -0.055 0.000 1.296 129 E HN 0.183 nan 8.360 nan 0.000 0.414 130 T N 2.701 117.228 114.554 -0.046 0.000 2.908 130 T HA -0.035 4.315 4.350 0.000 0.000 0.301 130 T C 0.705 175.375 174.700 -0.051 0.000 1.019 130 T CA 0.276 62.349 62.100 -0.046 0.000 1.152 130 T CB 0.207 69.053 68.868 -0.038 0.000 0.966 130 T HN 0.590 nan 8.240 nan 0.000 0.540 131 K N 0.177 120.556 120.400 -0.035 0.000 3.472 131 K HA -0.239 4.081 4.320 0.000 0.000 0.315 131 K C 1.763 178.309 176.600 -0.090 0.000 1.320 131 K CA 0.984 57.257 56.287 -0.022 0.000 0.962 131 K CB -1.949 30.546 32.500 -0.008 0.000 1.251 131 K HN 0.827 nan 8.250 nan 0.000 0.443 132 S N -0.605 115.038 115.700 -0.095 0.000 2.442 132 S HA -0.154 4.316 4.470 0.000 0.000 0.236 132 S C 1.233 175.839 174.600 0.009 0.000 1.007 132 S CA 1.259 59.409 58.200 -0.084 0.000 0.965 132 S CB -0.324 62.808 63.200 -0.113 0.000 0.773 132 S HN 0.568 nan 8.310 nan 0.000 0.504 133 H N 0.188 119.226 119.070 -0.052 0.000 2.549 133 H HA 0.508 5.064 4.556 0.000 0.000 0.279 133 H C 2.208 177.384 175.328 -0.253 0.000 1.018 133 H CA -0.079 55.974 56.048 0.009 0.000 1.175 133 H CB 0.156 30.105 29.762 0.311 0.000 1.485 133 H HN 0.532 nan 8.280 nan 0.000 0.543 134 A N 1.426 123.959 122.820 -0.479 0.000 1.915 134 A HA -0.264 4.056 4.320 0.000 0.000 0.220 134 A C 2.190 179.425 177.584 -0.582 0.000 1.198 134 A CA 1.885 53.293 52.037 -1.048 0.000 0.647 134 A CB -0.616 17.970 19.000 -0.691 0.000 0.825 134 A HN 0.464 nan 8.150 nan 0.000 0.456 135 I N -1.830 118.447 120.570 -0.488 0.000 2.208 135 I HA -0.267 3.903 4.170 0.000 0.000 0.245 135 I C 2.151 177.972 176.117 -0.493 0.000 1.097 135 I CA 1.769 62.761 61.300 -0.512 0.000 1.363 135 I CB -0.210 37.398 38.000 -0.653 0.000 1.051 135 I HN 0.439 nan 8.210 nan 0.000 0.413 136 Y N -1.630 118.492 120.300 -0.296 0.000 2.365 136 Y HA -0.063 4.487 4.550 0.000 0.000 0.293 136 Y C 1.823 177.444 175.900 -0.464 0.000 1.119 136 Y CA 0.967 58.800 58.100 -0.446 0.000 1.203 136 Y CB -1.007 37.067 38.460 -0.643 0.000 1.026 136 Y HN 0.190 nan 8.280 nan 0.000 0.549 137 W N 0.111 121.368 121.300 -0.071 0.000 3.077 137 W HA 0.056 4.716 4.660 -0.000 0.000 0.266 137 W C 1.803 178.312 176.519 -0.017 0.000 1.300 137 W CA 0.384 57.717 57.345 -0.021 0.000 1.586 137 W CB -0.172 29.307 29.460 0.032 0.000 1.103 137 W HN 0.031 nan 8.180 nan 0.000 0.652 138 D N 1.446 121.913 120.400 0.112 0.000 2.549 138 D HA -0.311 4.329 4.640 0.000 0.000 0.199 138 D C 1.768 178.094 176.300 0.044 0.000 1.034 138 D CA 2.359 56.421 54.000 0.105 0.000 0.880 138 D CB -0.029 40.756 40.800 -0.024 0.000 1.044 138 D HN 0.041 nan 8.370 nan 0.000 0.469 139 K N -0.690 119.626 120.400 -0.141 0.000 2.057 139 K HA -0.018 4.302 4.320 0.000 0.000 0.206 139 K C 2.496 179.020 176.600 -0.127 0.000 1.050 139 K CA 1.022 57.129 56.287 -0.301 0.000 0.935 139 K CB -0.183 31.772 32.500 -0.908 0.000 0.715 139 K HN 0.304 nan 8.250 nan 0.000 0.439 140 I N 0.890 121.450 120.570 -0.016 0.000 2.151 140 I HA -0.349 3.821 4.170 0.000 0.000 0.243 140 I C 2.239 178.512 176.117 0.259 0.000 1.080 140 I CA 1.257 62.743 61.300 0.311 0.000 1.339 140 I CB -0.291 38.008 38.000 0.497 0.000 1.039 140 I HN 0.076 nan 8.210 nan 0.000 0.409 141 S N 0.232 116.003 115.700 0.119 0.000 2.356 141 S HA -0.228 4.242 4.470 0.000 0.000 0.223 141 S C 2.005 176.533 174.600 -0.120 0.000 1.032 141 S CA 1.387 59.454 58.200 -0.221 0.000 1.005 141 S CB -0.243 62.472 63.200 -0.809 0.000 0.867 141 S HN 0.323 nan 8.310 nan 0.000 0.449 142 K N 0.591 121.029 120.400 0.064 0.000 2.009 142 K HA -0.101 4.219 4.320 0.000 0.000 0.210 142 K C 2.149 178.893 176.600 0.240 0.000 1.049 142 K CA 1.265 57.699 56.287 0.246 0.000 0.929 142 K CB -0.382 32.248 32.500 0.216 0.000 0.714 142 K HN 0.188 nan 8.250 nan 0.000 0.440 143 L N 1.344 122.714 121.223 0.245 0.000 2.013 143 L HA -0.220 4.120 4.340 0.000 0.000 0.212 143 L C 1.892 178.925 176.870 0.272 0.000 1.073 143 L CA 1.670 56.672 54.840 0.270 0.000 0.753 143 L CB -0.294 41.974 42.059 0.348 0.000 0.890 143 L HN 0.204 nan 8.230 nan 0.000 0.432 144 L N -1.521 119.887 121.223 0.308 0.000 2.005 144 L HA -0.188 4.152 4.340 0.000 0.000 0.207 144 L C 2.524 179.545 176.870 0.251 0.000 1.072 144 L CA 1.113 56.174 54.840 0.369 0.000 0.744 144 L CB -0.772 41.593 42.059 0.510 0.000 0.895 144 L HN 0.342 nan 8.230 nan 0.000 0.433 145 L N -0.077 121.298 121.223 0.253 0.000 2.083 145 L HA -0.235 4.105 4.340 0.000 0.000 0.209 145 L C 2.608 179.561 176.870 0.137 0.000 1.083 145 L CA 1.707 56.655 54.840 0.181 0.000 0.752 145 L CB -0.545 41.776 42.059 0.437 0.000 0.899 145 L HN 0.239 nan 8.230 nan 0.000 0.433 146 Q N -1.548 118.364 119.800 0.186 0.000 2.096 146 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 146 Q C 2.184 178.259 176.000 0.124 0.000 0.982 146 Q CA 1.900 57.790 55.803 0.144 0.000 0.850 146 Q CB -0.331 28.502 28.738 0.159 0.000 0.901 146 Q HN 0.643 nan 8.270 nan 0.000 0.422 147 H N 0.532 119.630 119.070 0.046 0.000 2.321 147 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 147 H C 1.789 177.104 175.328 -0.021 0.000 1.087 147 H CA 1.707 57.761 56.048 0.011 0.000 1.319 147 H CB -0.153 29.625 29.762 0.026 0.000 1.379 147 H HN 0.151 nan 8.280 nan 0.000 0.501 148 I N 0.053 120.548 120.570 -0.126 0.000 2.163 148 I HA -0.294 3.876 4.170 0.000 0.000 0.243 148 I C 2.306 178.354 176.117 -0.115 0.000 1.085 148 I CA 1.885 63.044 61.300 -0.234 0.000 1.347 148 I CB -0.560 37.257 38.000 -0.305 0.000 1.044 148 I HN 0.470 nan 8.210 nan 0.000 0.408 149 T N -1.851 112.664 114.554 -0.066 0.000 3.098 149 T HA -0.090 4.260 4.350 0.000 0.000 0.266 149 T C 1.516 176.167 174.700 -0.082 0.000 1.145 149 T CA 0.744 62.816 62.100 -0.047 0.000 1.092 149 T CB -0.318 68.546 68.868 -0.007 0.000 0.908 149 T HN 0.350 nan 8.240 nan 0.000 0.526 150 K N -0.308 120.005 120.400 -0.145 0.000 2.400 150 K HA 0.124 4.444 4.320 0.000 0.000 0.194 150 K C 1.888 178.235 176.600 -0.422 0.000 1.033 150 K CA 0.438 56.563 56.287 -0.269 0.000 1.021 150 K CB 0.088 32.383 32.500 -0.342 0.000 0.808 150 K HN 0.562 nan 8.250 nan 0.000 0.505 151 H N -0.582 118.347 119.070 -0.235 0.000 2.430 151 H HA 0.058 4.614 4.556 -0.000 0.000 0.297 151 H C 0.920 176.154 175.328 -0.156 0.000 1.016 151 H CA 0.407 56.321 56.048 -0.223 0.000 1.294 151 H CB 0.191 29.764 29.762 -0.314 0.000 1.465 151 H HN -0.035 nan 8.280 nan 0.000 0.547 152 V N 0.332 120.236 119.914 -0.016 0.000 2.881 152 V HA 0.159 4.279 4.120 0.000 0.000 0.303 152 V C 1.011 177.088 176.094 -0.028 0.000 1.070 152 V CA -0.091 62.193 62.300 -0.027 0.000 1.074 152 V CB 1.727 33.536 31.823 -0.023 0.000 1.012 152 V HN 0.143 nan 8.190 nan 0.000 0.482 153 S N 1.758 117.448 115.700 -0.018 0.000 2.456 153 S HA 0.231 4.701 4.470 0.000 0.000 0.224 153 S C 0.467 175.071 174.600 0.007 0.000 1.035 153 S CA 0.366 58.559 58.200 -0.012 0.000 0.940 153 S CB 0.318 63.511 63.200 -0.011 0.000 0.799 153 S HN 0.668 nan 8.310 nan 0.000 0.508 154 V N 2.871 122.799 119.914 0.024 0.000 2.483 154 V HA 0.473 4.593 4.120 0.000 0.000 0.297 154 V C -0.966 175.170 176.094 0.070 0.000 1.027 154 V CA -0.806 61.525 62.300 0.052 0.000 0.855 154 V CB 1.608 33.474 31.823 0.073 0.000 0.995 154 V HN 0.252 nan 8.190 nan 0.000 0.424 155 L N 5.951 127.210 121.223 0.061 0.000 2.264 155 L HA 0.556 4.896 4.340 0.000 0.000 0.289 155 L C -1.099 175.829 176.870 0.096 0.000 1.044 155 L CA -0.120 54.754 54.840 0.058 0.000 0.807 155 L CB 0.855 42.919 42.059 0.009 0.000 1.192 155 L HN 0.649 nan 8.230 nan 0.000 0.425 156 Y N 5.423 125.701 120.300 -0.038 0.000 2.334 156 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 156 Y C -0.713 175.063 175.900 -0.206 0.000 0.960 156 Y CA -1.000 57.048 58.100 -0.087 0.000 1.164 156 Y CB 0.877 39.332 38.460 -0.009 0.000 1.155 156 Y HN 0.700 nan 8.280 nan 0.000 0.478 157 C N 7.440 126.251 119.300 -0.816 0.000 2.319 157 C HA 0.491 4.951 4.460 0.000 0.000 0.335 157 C C -0.043 174.254 174.990 -1.156 0.000 1.274 157 C CA -1.195 57.120 59.018 -1.173 0.000 1.806 157 C CB -0.020 26.888 27.740 -1.387 0.000 2.329 157 C HN 0.772 nan 8.230 nan 0.000 0.524 158 L N 3.844 124.585 121.223 -0.804 0.000 2.260 158 L HA 0.600 4.940 4.340 0.000 0.000 0.289 158 L C 0.663 177.577 176.870 0.074 0.000 1.057 158 L CA 0.640 55.248 54.840 -0.387 0.000 0.811 158 L CB 0.661 42.638 42.059 -0.137 0.000 1.184 158 L HN 1.078 nan 8.230 nan 0.000 0.429 159 G N 3.146 111.960 108.800 0.024 0.000 3.444 159 G HA2 -0.162 3.798 3.960 0.000 0.000 0.685 159 G HA3 -0.162 3.798 3.960 0.000 0.000 0.685 159 G C 0.012 174.938 174.900 0.044 0.000 1.145 159 G CA -0.495 44.697 45.100 0.153 0.000 0.973 159 G HN 0.685 nan 8.290 nan 0.000 0.525 160 K N 1.206 121.564 120.400 -0.070 0.000 2.007 160 K HA 0.021 4.341 4.320 0.000 0.000 0.206 160 K C 2.734 179.302 176.600 -0.053 0.000 1.047 160 K CA 2.352 58.569 56.287 -0.116 0.000 0.937 160 K CB -0.685 31.684 32.500 -0.218 0.000 0.718 160 K HN 0.791 nan 8.250 nan 0.000 0.438 161 T N -0.381 114.142 114.554 -0.053 0.000 2.857 161 T HA -0.080 4.270 4.350 0.000 0.000 0.266 161 T C 1.405 176.063 174.700 -0.070 0.000 1.048 161 T CA 1.138 63.204 62.100 -0.055 0.000 1.139 161 T CB -0.414 68.419 68.868 -0.058 0.000 0.874 161 T HN -0.025 nan 8.240 nan 0.000 0.455 162 D N 0.565 120.918 120.400 -0.078 0.000 2.149 162 D HA -0.013 4.627 4.640 0.000 0.000 0.198 162 D C 0.623 176.761 176.300 -0.268 0.000 0.990 162 D CA 0.973 54.869 54.000 -0.174 0.000 0.839 162 D CB -0.199 40.504 40.800 -0.162 0.000 0.948 162 D HN 0.451 nan 8.370 nan 0.000 0.460 163 F N -0.554 119.303 119.950 -0.154 0.000 2.815 163 F HA 0.194 4.721 4.527 0.000 0.000 0.323 163 F C -0.453 175.239 175.800 -0.180 0.000 1.151 163 F CA -0.317 57.560 58.000 -0.205 0.000 1.191 163 F CB 0.693 39.566 39.000 -0.212 0.000 1.069 163 F HN -0.288 nan 8.300 nan 0.000 0.514 164 S N -0.215 115.486 115.700 0.001 0.000 2.325 164 S HA 0.509 4.979 4.470 0.000 0.000 0.228 164 S C -0.704 173.877 174.600 -0.032 0.000 0.942 164 S CA -1.035 57.154 58.200 -0.018 0.000 1.070 164 S CB 0.525 63.716 63.200 -0.015 0.000 1.232 164 S HN 0.260 nan 8.310 nan 0.000 0.405 165 N N 0.373 119.052 118.700 -0.035 0.000 6.901 165 N HA -0.138 4.602 4.740 0.000 0.000 0.422 165 N C -0.111 175.389 175.510 -0.017 0.000 0.947 165 N CA 0.256 53.284 53.050 -0.037 0.000 1.386 165 N CB -0.796 37.646 38.487 -0.076 0.000 0.815 165 N HN 0.498 nan 8.380 nan 0.000 0.301 166 I N -0.011 120.553 120.570 -0.010 0.000 3.419 166 I HA 0.047 4.217 4.170 0.000 0.000 0.286 166 I C 0.585 176.704 176.117 0.005 0.000 1.268 166 I CA 0.824 62.128 61.300 0.006 0.000 1.414 166 I CB -0.865 37.150 38.000 0.025 0.000 1.074 166 I HN 0.486 nan 8.210 nan 0.000 0.457 167 R N 1.487 121.986 120.500 -0.002 0.000 2.347 167 R HA 0.623 4.963 4.340 0.000 0.000 0.304 167 R C -0.312 175.990 176.300 0.002 0.000 1.072 167 R CA -0.050 56.051 56.100 0.002 0.000 0.980 167 R CB 0.126 30.422 30.300 -0.006 0.000 0.986 167 R HN 0.061 nan 8.270 nan 0.000 0.448 168 A N 2.579 125.406 122.820 0.011 0.000 2.455 168 A HA 0.460 4.780 4.320 0.000 0.000 0.300 168 A C -1.058 176.545 177.584 0.033 0.000 1.040 168 A CA -1.371 50.682 52.037 0.026 0.000 0.697 168 A CB 1.093 20.111 19.000 0.030 0.000 1.265 168 A HN 0.621 nan 8.150 nan 0.000 0.407 169 K N 2.155 122.583 120.400 0.046 0.000 1.895 169 K HA 0.123 4.443 4.320 0.000 0.000 0.229 169 K C 0.049 176.681 176.600 0.054 0.000 1.161 169 K CA 0.316 56.635 56.287 0.053 0.000 1.288 169 K CB -1.222 31.320 32.500 0.071 0.000 0.962 169 K HN 0.560 nan 8.250 nan 0.000 0.326 175 T N 3.205 117.764 114.554 0.008 0.000 2.793 175 T HA 0.277 4.627 4.350 0.000 0.000 0.289 175 T C 0.410 175.125 174.700 0.025 0.000 0.956 175 T CA 0.499 62.609 62.100 0.017 0.000 1.177 175 T CB 0.112 68.993 68.868 0.023 0.000 0.897 175 T HN 0.763 nan 8.240 nan 0.000 0.533 176 T N 4.829 119.395 114.554 0.019 0.000 2.770 176 T HA 0.524 4.874 4.350 0.000 0.000 0.283 176 T C 0.245 174.959 174.700 0.024 0.000 0.988 176 T CA -0.590 61.517 62.100 0.010 0.000 0.957 176 T CB 0.610 69.467 68.868 -0.018 0.000 0.930 176 T HN 0.449 nan 8.240 nan 0.000 0.443 177 I N 2.995 123.603 120.570 0.064 0.000 2.339 177 I HA 0.375 4.545 4.170 0.000 0.000 0.290 177 I C -0.345 175.760 176.117 -0.021 0.000 0.994 177 I CA -1.052 60.318 61.300 0.117 0.000 1.191 177 I CB 1.653 39.846 38.000 0.321 0.000 1.343 177 I HN 0.283 nan 8.210 nan 0.000 0.458 178 V N 6.094 125.953 119.914 -0.091 0.000 2.259 178 V HA 0.417 4.537 4.120 0.000 0.000 0.267 178 V C 0.839 176.786 176.094 -0.244 0.000 1.051 178 V CA -0.473 61.684 62.300 -0.240 0.000 0.830 178 V CB 0.566 32.276 31.823 -0.189 0.000 1.080 178 V HN 0.896 nan 8.190 nan 0.000 0.467 179 G N 2.399 110.986 108.800 -0.355 0.000 2.528 179 G HA2 0.458 4.418 3.960 0.000 0.000 0.289 179 G HA3 0.458 4.418 3.960 0.000 0.000 0.289 179 G C -0.805 173.915 174.900 -0.300 0.000 1.192 179 G CA -0.484 44.460 45.100 -0.260 0.000 0.921 179 G HN 0.481 nan 8.290 nan 0.000 0.512 180 Y N -0.576 119.628 120.300 -0.159 0.000 2.497 180 Y HA 0.134 4.684 4.550 0.000 0.000 0.334 180 Y C 1.083 176.939 175.900 -0.073 0.000 1.199 180 Y CA 0.282 58.345 58.100 -0.063 0.000 1.425 180 Y CB 0.456 38.916 38.460 -0.001 0.000 1.291 180 Y HN 0.627 nan 8.280 nan 0.000 0.562 181 H N 5.714 124.821 119.070 0.060 0.000 2.764 181 H HA 0.066 4.622 4.556 0.000 0.000 0.341 181 H C -1.487 173.891 175.328 0.083 0.000 1.072 181 H CA -1.477 54.597 56.048 0.043 0.000 1.444 181 H CB 1.033 30.821 29.762 0.045 0.000 1.458 181 H HN 0.383 nan 8.280 nan 0.000 0.572 182 P HA -0.189 nan 4.420 nan 0.000 0.213 182 P C 0.749 178.066 177.300 0.028 0.000 1.170 182 P CA 1.870 64.913 63.100 -0.095 0.000 0.898 182 P CB -0.085 31.542 31.700 -0.121 0.000 0.787 183 A N -0.649 122.215 122.820 0.074 0.000 2.239 183 A HA 0.340 4.660 4.320 0.000 0.000 0.209 183 A C 1.401 179.137 177.584 0.253 0.000 1.171 183 A CA 0.516 52.675 52.037 0.205 0.000 0.768 183 A CB -1.080 18.063 19.000 0.239 0.000 0.790 183 A HN 0.351 nan 8.150 nan 0.000 0.478 192 D N 1.174 121.621 120.400 0.079 0.000 2.392 192 D HA 0.360 5.000 4.640 0.000 0.000 0.228 192 D C 0.031 176.399 176.300 0.113 0.000 1.074 192 D CA -0.399 53.722 54.000 0.201 0.000 0.838 192 D CB 1.417 42.474 40.800 0.430 0.000 1.067 192 D HN 0.297 nan 8.370 nan 0.000 0.511 193 R N 1.384 121.766 120.500 -0.198 0.000 2.435 193 R HA 0.152 4.493 4.340 0.000 0.000 0.221 193 R C 1.877 177.785 176.300 -0.652 0.000 0.885 193 R CA -0.135 55.646 56.100 -0.532 0.000 1.018 193 R CB 0.328 30.448 30.300 -0.299 0.000 1.259 193 R HN 0.178 nan 8.270 nan 0.000 0.597 194 S N 1.349 116.850 115.700 -0.333 0.000 2.383 194 S HA -0.179 4.291 4.470 0.000 0.000 0.229 194 S C 1.546 176.000 174.600 -0.244 0.000 1.030 194 S CA 1.733 59.805 58.200 -0.214 0.000 1.002 194 S CB -0.216 62.954 63.200 -0.050 0.000 0.829 194 S HN 0.416 nan 8.310 nan 0.000 0.467 195 F N 1.902 121.777 119.950 -0.125 0.000 2.171 195 F HA -0.004 4.523 4.527 0.000 0.000 0.300 195 F C 2.048 177.602 175.800 -0.410 0.000 1.090 195 F CA 0.986 58.861 58.000 -0.208 0.000 1.293 195 F CB -0.777 38.137 39.000 -0.143 0.000 1.013 195 F HN 0.057 nan 8.300 nan 0.000 0.486 196 E N 1.535 121.135 120.200 -1.000 0.000 2.072 196 E HA -0.086 4.264 4.350 0.000 0.000 0.190 196 E C 2.432 178.726 176.600 -0.511 0.000 0.982 196 E CA 1.451 57.345 56.400 -0.844 0.000 0.803 196 E CB -0.511 28.525 29.700 -1.106 0.000 0.755 196 E HN 0.570 nan 8.360 nan 0.000 0.453 197 I N 0.925 121.243 120.570 -0.421 0.000 2.179 197 I HA -0.259 3.911 4.170 0.000 0.000 0.242 197 I C 2.514 178.564 176.117 -0.112 0.000 1.088 197 I CA 1.067 62.237 61.300 -0.216 0.000 1.357 197 I CB -0.385 37.506 38.000 -0.182 0.000 1.051 197 I HN -0.009 nan 8.210 nan 0.000 0.409 198 I N 0.944 121.447 120.570 -0.112 0.000 2.286 198 I HA -0.304 3.866 4.170 0.000 0.000 0.248 198 I C 2.546 178.658 176.117 -0.007 0.000 1.115 198 I CA 1.095 62.372 61.300 -0.039 0.000 1.392 198 I CB -0.613 37.380 38.000 -0.013 0.000 1.065 198 I HN 0.393 nan 8.210 nan 0.000 0.418 199 N N 1.339 120.028 118.700 -0.019 0.000 2.036 199 N HA -0.221 4.519 4.740 0.000 0.000 0.199 199 N C 1.979 177.547 175.510 0.096 0.000 1.036 199 N CA 2.728 55.810 53.050 0.054 0.000 0.870 199 N CB -0.185 38.358 38.487 0.092 0.000 1.055 199 N HN 0.347 nan 8.380 nan 0.000 0.436 200 V N -0.878 119.112 119.914 0.126 0.000 2.548 200 V HA -0.070 4.050 4.120 0.000 0.000 0.249 200 V C 2.669 178.794 176.094 0.052 0.000 1.055 200 V CA 1.041 63.407 62.300 0.111 0.000 1.065 200 V CB -0.836 31.080 31.823 0.154 0.000 0.681 200 V HN 0.135 nan 8.190 nan 0.000 0.462 201 L N -0.259 120.984 121.223 0.034 0.000 2.012 201 L HA -0.135 4.205 4.340 0.000 0.000 0.210 201 L C 2.666 179.548 176.870 0.018 0.000 1.073 201 L CA 2.053 56.904 54.840 0.018 0.000 0.748 201 L CB -0.569 41.494 42.059 0.006 0.000 0.891 201 L HN 0.283 nan 8.230 nan 0.000 0.431 202 L N -0.990 120.247 121.223 0.023 0.000 2.083 202 L HA -0.189 4.151 4.340 0.000 0.000 0.209 202 L C 2.697 179.579 176.870 0.020 0.000 1.083 202 L CA 0.978 55.831 54.840 0.022 0.000 0.752 202 L CB -0.599 41.477 42.059 0.029 0.000 0.899 202 L HN 0.275 nan 8.230 nan 0.000 0.433 203 E N 0.173 120.389 120.200 0.026 0.000 2.031 203 E HA -0.244 4.106 4.350 0.000 0.000 0.193 203 E C 2.244 178.848 176.600 0.006 0.000 0.994 203 E CA 1.122 57.531 56.400 0.016 0.000 0.800 203 E CB -0.418 29.295 29.700 0.021 0.000 0.752 203 E HN 0.341 nan 8.360 nan 0.000 0.447 204 L N 1.732 122.961 121.223 0.010 0.000 2.270 204 L HA -0.192 4.148 4.340 0.000 0.000 0.217 204 L C 1.529 178.400 176.870 0.001 0.000 1.107 204 L CA 1.404 56.247 54.840 0.004 0.000 0.772 204 L CB -0.075 41.989 42.059 0.007 0.000 0.902 204 L HN -0.006 nan 8.230 nan 0.000 0.439 205 D N -0.945 119.457 120.400 0.003 0.000 2.349 205 D HA -0.016 4.624 4.640 0.000 0.000 0.224 205 D C 0.797 177.095 176.300 -0.003 0.000 1.029 205 D CA 0.711 54.712 54.000 0.001 0.000 0.879 205 D CB 0.243 41.045 40.800 0.004 0.000 0.906 205 D HN 0.662 nan 8.370 nan 0.000 0.528 206 N N -1.021 117.676 118.700 -0.005 0.000 2.128 206 N HA -0.026 4.714 4.740 0.000 0.000 0.276 206 N C 0.564 176.066 175.510 -0.013 0.000 1.008 206 N CA -0.088 52.957 53.050 -0.009 0.000 0.762 206 N CB 1.132 39.612 38.487 -0.011 0.000 1.811 206 N HN -0.102 nan 8.380 nan 0.000 0.722 207 K N 1.258 121.650 120.400 -0.014 0.000 2.393 207 K HA 0.753 5.073 4.320 0.000 0.000 0.241 207 K C -0.419 176.168 176.600 -0.023 0.000 1.055 207 K CA -0.674 55.600 56.287 -0.021 0.000 0.951 207 K CB 1.298 33.782 32.500 -0.026 0.000 1.285 207 K HN 0.170 nan 8.250 nan 0.000 0.500 208 A N 2.253 125.053 122.820 -0.033 0.000 2.310 208 A HA 0.461 4.781 4.320 0.000 0.000 0.299 208 A C -2.162 175.390 177.584 -0.052 0.000 1.147 208 A CA -1.397 50.617 52.037 -0.037 0.000 0.818 208 A CB -0.155 18.820 19.000 -0.041 0.000 1.096 208 A HN 0.343 nan 8.150 nan 0.000 0.495 209 P HA 0.166 nan 4.420 nan 0.000 0.272 209 P C -0.387 176.826 177.300 -0.145 0.000 1.230 209 P CA -0.194 62.870 63.100 -0.059 0.000 0.788 209 P CB 0.479 32.169 31.700 -0.017 0.000 0.949 210 I N 1.909 122.324 120.570 -0.258 0.000 2.588 210 I HA 0.042 4.212 4.170 0.000 0.000 0.283 210 I C 1.102 176.934 176.117 -0.475 0.000 1.119 210 I CA -0.007 60.960 61.300 -0.556 0.000 1.419 210 I CB -0.787 36.485 38.000 -1.213 0.000 1.394 210 I HN 0.373 nan 8.210 nan 0.000 0.562 211 N N 5.633 124.115 118.700 -0.362 0.000 2.602 211 N HA 0.085 4.825 4.740 0.000 0.000 0.238 211 N C 0.482 175.904 175.510 -0.147 0.000 1.084 211 N CA -0.252 52.698 53.050 -0.167 0.000 0.952 211 N CB 0.120 38.560 38.487 -0.078 0.000 1.244 211 N HN 0.433 nan 8.380 nan 0.000 0.512 212 W N 2.337 123.650 121.300 0.022 0.000 2.525 212 W HA 0.032 4.692 4.660 0.000 0.000 0.259 212 W C 1.972 178.533 176.519 0.071 0.000 1.253 212 W CA 0.425 57.787 57.345 0.028 0.000 1.262 212 W CB 0.097 29.557 29.460 0.001 0.000 1.122 212 W HN 0.641 nan 8.180 nan 0.000 0.607 213 A N -0.116 122.901 122.820 0.329 0.000 2.066 213 A HA -0.197 4.123 4.320 0.000 0.000 0.218 213 A C 1.813 179.592 177.584 0.326 0.000 1.157 213 A CA 1.055 53.365 52.037 0.454 0.000 0.670 213 A CB -0.513 18.725 19.000 0.396 0.000 0.804 213 A HN 0.405 nan 8.150 nan 0.000 0.453 214 Q N -0.645 119.230 119.800 0.125 0.000 2.297 214 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 214 Q C 1.926 177.869 176.000 -0.095 0.000 0.981 214 Q CA 1.032 56.853 55.803 0.029 0.000 0.876 214 Q CB -0.324 28.390 28.738 -0.040 0.000 0.921 214 Q HN 0.691 nan 8.270 nan 0.000 0.446 215 G N -0.265 108.366 108.800 -0.282 0.000 2.572 215 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 215 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 215 G C 0.068 174.500 174.900 -0.780 0.000 1.133 215 G CA -0.286 44.358 45.100 -0.761 0.000 0.791 215 G HN 0.079 nan 8.290 nan 0.000 0.538 216 F N 0.816 120.590 119.950 -0.293 0.000 2.529 216 F HA 0.370 4.897 4.527 -0.000 0.000 0.365 216 F C 0.832 176.306 175.800 -0.544 0.000 1.102 216 F CA -0.470 57.327 58.000 -0.338 0.000 1.271 216 F CB 0.658 39.406 39.000 -0.420 0.000 1.120 216 F HN -0.148 nan 8.300 nan 0.000 0.579 217 I N 3.118 123.515 120.570 -0.289 0.000 2.707 217 I HA 0.378 4.548 4.170 0.000 0.000 0.309 217 I C -0.805 175.077 176.117 -0.392 0.000 1.001 217 I CA -0.785 60.340 61.300 -0.292 0.000 1.129 217 I CB 1.558 39.491 38.000 -0.111 0.000 1.308 217 I HN 0.408 nan 8.210 nan 0.000 0.466 218 Y N 0.000 120.353 120.300 0.088 0.000 2.660 218 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 218 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 218 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758