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_B 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 TDFSNIRXXL ESPVTTIVGY HPAARXXXXE 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 0.000 176.075 176.300 -0.375 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.256 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 N N 0.620 119.182 118.700 -0.231 0.000 2.362 2 N HA 0.573 5.313 4.740 0.000 0.000 0.298 2 N C -0.814 174.508 175.510 -0.314 0.000 1.048 2 N CA 0.083 52.985 53.050 -0.248 0.000 0.858 2 N CB 2.485 40.903 38.487 -0.117 0.000 1.218 2 N HN -0.064 nan 8.380 nan 0.000 0.488 3 S N 0.179 115.529 115.700 -0.584 0.000 2.798 3 S HA 0.696 5.167 4.470 0.000 0.000 0.312 3 S C -0.557 173.683 174.600 -0.600 0.000 1.122 3 S CA -0.641 57.210 58.200 -0.582 0.000 0.949 3 S CB 1.639 64.495 63.200 -0.572 0.000 1.235 3 S HN 0.363 nan 8.310 nan 0.000 0.552 4 V N -0.906 118.869 119.914 -0.232 0.000 2.962 4 V HA 0.938 5.058 4.120 0.000 0.000 0.313 4 V C -0.456 175.764 176.094 0.209 0.000 1.099 4 V CA -0.462 61.851 62.300 0.021 0.000 0.971 4 V CB 1.423 33.247 31.823 0.002 0.000 1.028 4 V HN 0.751 nan 8.190 nan 0.000 0.430 5 T N 1.227 115.905 114.554 0.207 0.000 2.883 5 T HA 0.737 5.087 4.350 0.000 0.000 0.296 5 T C -1.463 173.262 174.700 0.041 0.000 1.117 5 T CA -0.324 61.844 62.100 0.113 0.000 1.006 5 T CB 1.948 70.855 68.868 0.064 0.000 1.191 5 T HN 0.870 nan 8.240 nan 0.000 0.508 6 V N 2.848 122.775 119.914 0.022 0.000 2.495 6 V HA 0.729 4.849 4.120 0.000 0.000 0.298 6 V C 0.054 176.158 176.094 0.016 0.000 1.031 6 V CA -0.309 62.002 62.300 0.017 0.000 0.871 6 V CB 1.608 33.434 31.823 0.006 0.000 0.988 6 V HN 1.013 nan 8.190 nan 0.000 0.432 7 S N 1.467 117.189 115.700 0.036 0.000 3.848 7 S HA 0.555 5.025 4.470 0.000 0.000 0.266 7 S C -0.361 174.221 174.600 -0.030 0.000 1.050 7 S CA -0.522 57.744 58.200 0.109 0.000 1.322 7 S CB 1.092 64.454 63.200 0.270 0.000 1.264 7 S HN 0.808 nan 8.310 nan 0.000 0.751 8 H N 0.865 120.048 119.070 0.189 0.000 2.674 8 H HA 0.572 5.128 4.556 0.000 0.000 0.235 8 H C -0.621 174.593 175.328 -0.190 0.000 1.330 8 H CA 0.386 56.506 56.048 0.120 0.000 1.052 8 H CB 0.559 30.363 29.762 0.070 0.000 1.954 8 H HN 0.758 nan 8.280 nan 0.000 0.566 9 A N 2.123 124.635 122.820 -0.513 0.000 2.722 9 A HA -0.074 4.247 4.320 0.000 0.000 0.613 9 A C -2.534 174.937 177.584 -0.189 0.000 0.444 9 A CA -0.732 50.690 52.037 -1.024 0.000 0.406 9 A CB -0.932 17.645 19.000 -0.703 0.000 3.506 9 A HN 0.237 nan 8.150 nan 0.000 0.516 10 P HA 0.357 nan 4.420 nan 0.000 0.261 10 P C 0.562 177.780 177.300 -0.137 0.000 1.268 10 P CA 0.994 63.942 63.100 -0.253 0.000 0.833 10 P CB -0.327 31.345 31.700 -0.046 0.000 1.231 11 Y N -3.074 117.293 120.300 0.112 0.000 2.977 11 Y HA -0.205 4.345 4.550 0.000 0.000 0.457 11 Y C 0.358 176.264 175.900 0.009 0.000 1.381 11 Y CA 1.331 59.455 58.100 0.040 0.000 2.219 11 Y CB -2.533 35.933 38.460 0.010 0.000 0.937 11 Y HN -0.051 nan 8.280 nan 0.000 0.476 12 T N 1.950 116.592 114.554 0.147 0.000 2.881 12 T HA 0.761 5.111 4.350 0.000 0.000 0.290 12 T C -0.513 174.210 174.700 0.038 0.000 1.000 12 T CA -0.442 61.705 62.100 0.077 0.000 0.978 12 T CB 2.008 70.924 68.868 0.080 0.000 0.997 12 T HN 0.124 nan 8.240 nan 0.000 0.443 13 I N 2.712 123.282 120.570 0.000 0.000 2.382 13 I HA 0.295 4.466 4.170 0.000 0.000 0.285 13 I C 0.204 176.384 176.117 0.105 0.000 1.007 13 I CA -0.613 60.679 61.300 -0.013 0.000 1.142 13 I CB 1.645 39.498 38.000 -0.245 0.000 1.289 13 I HN 0.513 nan 8.210 nan 0.000 0.453 14 T N 5.982 120.592 114.554 0.094 0.000 2.817 14 T HA 0.441 4.791 4.350 0.000 0.000 0.293 14 T C -0.745 174.037 174.700 0.138 0.000 0.964 14 T CA -0.090 62.051 62.100 0.069 0.000 1.085 14 T CB 0.351 69.230 68.868 0.019 0.000 0.921 14 T HN 0.437 nan 8.240 nan 0.000 0.502 15 Y N 0.135 120.450 120.300 0.026 0.000 2.524 15 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 15 Y C -0.280 175.723 175.900 0.172 0.000 1.005 15 Y CA -1.709 56.433 58.100 0.069 0.000 1.025 15 Y CB 0.583 39.068 38.460 0.042 0.000 1.275 15 Y HN 0.682 nan 8.280 nan 0.000 0.460 16 H N 1.562 120.823 119.070 0.318 0.000 2.790 16 H HA 0.146 4.702 4.556 0.001 0.000 0.358 16 H C 0.818 176.379 175.328 0.388 0.000 1.103 16 H CA 0.703 56.922 56.048 0.285 0.000 1.426 16 H CB 0.997 30.968 29.762 0.350 0.000 1.424 16 H HN 0.885 nan 8.280 nan 0.000 0.599 17 N N 1.706 120.342 118.700 -0.108 0.000 2.289 17 N HA -0.158 4.582 4.740 0.000 0.000 0.184 17 N C 0.676 176.372 175.510 0.309 0.000 1.016 17 N CA 1.256 54.375 53.050 0.115 0.000 0.872 17 N CB -0.005 38.440 38.487 -0.071 0.000 0.973 17 N HN 0.626 nan 8.380 nan 0.000 0.433 18 D N -1.136 119.523 120.400 0.432 0.000 2.265 18 D HA -0.156 4.484 4.640 0.000 0.000 0.208 18 D C 0.981 177.367 176.300 0.143 0.000 0.977 18 D CA 0.799 54.902 54.000 0.172 0.000 0.871 18 D CB -0.258 40.472 40.800 -0.117 0.000 0.925 18 D HN 0.518 nan 8.370 nan 0.000 0.485 19 W N 0.817 122.314 121.300 0.329 0.000 2.863 19 W HA 0.068 4.728 4.660 -0.000 0.000 0.258 19 W C 2.175 178.679 176.519 -0.027 0.000 1.298 19 W CA -0.147 57.320 57.345 0.203 0.000 1.451 19 W CB -0.043 29.528 29.460 0.185 0.000 1.107 19 W HN -0.059 nan 8.180 nan 0.000 0.641 20 E N 1.867 122.236 120.200 0.282 0.000 2.136 20 E HA -0.250 4.100 4.350 0.000 0.000 0.202 20 E C -0.607 175.971 176.600 -0.038 0.000 1.019 20 E CA 2.079 58.553 56.400 0.122 0.000 0.819 20 E CB -1.487 28.369 29.700 0.259 0.000 0.739 20 E HN 0.056 nan 8.360 nan 0.000 0.458 21 P HA -0.090 nan 4.420 nan 0.000 0.225 21 P C 1.145 178.335 177.300 -0.183 0.000 1.148 21 P CA 0.823 63.863 63.100 -0.101 0.000 0.779 21 P CB 0.157 31.814 31.700 -0.071 0.000 0.780 22 V N -1.685 118.069 119.914 -0.266 0.000 3.565 22 V HA 0.007 4.127 4.120 0.000 0.000 0.260 22 V C 1.908 177.885 176.094 -0.196 0.000 1.231 22 V CA 0.734 62.899 62.300 -0.225 0.000 1.100 22 V CB -0.604 31.072 31.823 -0.246 0.000 0.807 22 V HN 0.015 nan 8.190 nan 0.000 0.454 23 M N -0.630 118.820 119.600 -0.249 0.000 2.296 23 M HA -0.091 4.389 4.480 0.000 0.000 0.265 23 M C 2.356 178.503 176.300 -0.254 0.000 1.064 23 M CA 1.396 56.489 55.300 -0.345 0.000 1.109 23 M CB -1.413 30.782 32.600 -0.675 0.000 1.396 23 M HN 0.356 nan 8.290 nan 0.000 0.430 24 S N 0.227 115.809 115.700 -0.197 0.000 2.355 24 S HA -0.152 4.318 4.470 0.000 0.000 0.222 24 S C 1.887 176.361 174.600 -0.209 0.000 1.031 24 S CA 1.234 59.340 58.200 -0.156 0.000 0.993 24 S CB 0.032 63.165 63.200 -0.112 0.000 0.859 24 S HN 0.548 nan 8.310 nan 0.000 0.453 25 Q N 0.126 119.750 119.800 -0.293 0.000 2.167 25 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 25 Q C 2.165 177.778 176.000 -0.645 0.000 0.970 25 Q CA 1.225 56.688 55.803 -0.567 0.000 0.855 25 Q CB -0.271 28.110 28.738 -0.595 0.000 0.911 25 Q HN 0.437 nan 8.270 nan 0.000 0.438 26 L N 0.125 121.160 121.223 -0.314 0.000 2.012 26 L HA -0.189 4.151 4.340 0.000 0.000 0.210 26 L C 2.088 178.939 176.870 -0.032 0.000 1.073 26 L CA 1.496 56.266 54.840 -0.116 0.000 0.748 26 L CB -0.486 41.501 42.059 -0.119 0.000 0.891 26 L HN 0.005 nan 8.230 nan 0.000 0.431 27 V N -0.231 119.631 119.914 -0.088 0.000 2.255 27 V HA -0.347 3.773 4.120 0.000 0.000 0.247 27 V C 2.571 178.722 176.094 0.095 0.000 1.051 27 V CA 2.183 64.489 62.300 0.009 0.000 1.018 27 V CB -0.755 31.054 31.823 -0.022 0.000 0.641 27 V HN 0.597 nan 8.190 nan 0.000 0.445 28 E N -0.402 119.808 120.200 0.017 0.000 2.058 28 E HA -0.233 4.117 4.350 0.000 0.000 0.194 28 E C 2.173 178.927 176.600 0.257 0.000 0.997 28 E CA 1.731 58.179 56.400 0.081 0.000 0.801 28 E CB -0.114 29.578 29.700 -0.012 0.000 0.746 28 E HN 0.531 nan 8.360 nan 0.000 0.450 29 F N -0.453 119.550 119.950 0.088 0.000 2.146 29 F HA -0.134 4.393 4.527 0.001 0.000 0.298 29 F C 2.273 178.135 175.800 0.105 0.000 1.096 29 F CA 0.766 58.820 58.000 0.090 0.000 1.275 29 F CB -1.335 37.736 39.000 0.119 0.000 1.008 29 F HN 0.179 nan 8.300 nan 0.000 0.480 30 Y N 1.470 121.904 120.300 0.224 0.000 2.163 30 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 30 Y C 2.217 178.171 175.900 0.091 0.000 1.136 30 Y CA 1.547 59.729 58.100 0.136 0.000 1.147 30 Y CB -0.693 37.870 38.460 0.171 0.000 0.987 30 Y HN -0.070 nan 8.280 nan 0.000 0.509 31 N N 0.776 119.545 118.700 0.114 0.000 2.137 31 N HA -0.211 4.529 4.740 0.000 0.000 0.190 31 N C 1.441 176.898 175.510 -0.090 0.000 1.017 31 N CA 1.809 54.859 53.050 0.001 0.000 0.859 31 N CB -0.528 38.019 38.487 0.100 0.000 1.002 31 N HN 0.761 nan 8.380 nan 0.000 0.428 32 E N -0.316 119.877 120.200 -0.012 0.000 2.476 32 E HA 0.063 4.413 4.350 0.000 0.000 0.191 32 E C 0.820 177.412 176.600 -0.013 0.000 1.064 32 E CA 0.231 56.630 56.400 -0.002 0.000 0.866 32 E CB 0.280 29.996 29.700 0.027 0.000 0.952 32 E HN 0.040 nan 8.360 nan 0.000 0.492 33 V N -0.537 119.323 119.914 -0.089 0.000 3.363 33 V HA 0.228 4.348 4.120 0.000 0.000 0.270 33 V C 1.695 177.643 176.094 -0.243 0.000 1.667 33 V CA 0.719 62.950 62.300 -0.115 0.000 1.034 33 V CB 0.805 32.510 31.823 -0.197 0.000 0.857 33 V HN 0.343 nan 8.190 nan 0.000 0.410 34 A N 0.755 123.293 122.820 -0.470 0.000 1.972 34 A HA -0.157 4.163 4.320 0.000 0.000 0.219 34 A C 2.342 179.706 177.584 -0.366 0.000 1.169 34 A CA 2.283 53.927 52.037 -0.655 0.000 0.635 34 A CB -0.536 17.833 19.000 -1.052 0.000 0.810 34 A HN 0.884 nan 8.150 nan 0.000 0.446 35 S N -1.568 113.956 115.700 -0.293 0.000 2.399 35 S HA -0.193 4.277 4.470 0.000 0.000 0.231 35 S C 1.811 176.118 174.600 -0.489 0.000 1.022 35 S CA 0.974 58.942 58.200 -0.387 0.000 0.983 35 S CB -0.674 62.208 63.200 -0.530 0.000 0.803 35 S HN 0.734 nan 8.310 nan 0.000 0.480 36 W N 0.514 121.499 121.300 -0.527 0.000 2.476 36 W HA 0.201 4.861 4.660 -0.000 0.000 0.281 36 W C 1.683 177.697 176.519 -0.841 0.000 1.230 36 W CA -0.172 56.712 57.345 -0.769 0.000 1.287 36 W CB -0.330 28.365 29.460 -1.275 0.000 1.108 36 W HN 0.367 nan 8.180 nan 0.000 0.567 37 L N -0.480 120.390 121.223 -0.589 0.000 2.109 37 L HA -0.149 4.191 4.340 0.000 0.000 0.207 37 L C 2.133 178.964 176.870 -0.064 0.000 1.086 37 L CA 1.348 55.889 54.840 -0.497 0.000 0.760 37 L CB -1.590 40.240 42.059 -0.382 0.000 0.910 37 L HN -0.113 nan 8.230 nan 0.000 0.437 38 L N -1.291 119.874 121.223 -0.096 0.000 2.418 38 L HA 0.034 4.374 4.340 0.000 0.000 0.218 38 L C 2.486 179.327 176.870 -0.048 0.000 1.125 38 L CA 0.983 55.807 54.840 -0.026 0.000 0.835 38 L CB -0.867 41.150 42.059 -0.070 0.000 0.953 38 L HN 0.191 nan 8.230 nan 0.000 0.454 39 R N -0.277 120.157 120.500 -0.110 0.000 2.091 39 R HA -0.090 4.250 4.340 0.000 0.000 0.238 39 R C 0.104 176.401 176.300 -0.005 0.000 1.136 39 R CA 0.799 56.843 56.100 -0.093 0.000 0.959 39 R CB -0.118 30.088 30.300 -0.157 0.000 0.856 39 R HN 0.366 nan 8.270 nan 0.000 0.437 40 D N 1.111 121.551 120.400 0.067 0.000 2.283 40 D HA 0.055 4.695 4.640 0.000 0.000 0.248 40 D C -0.368 175.996 176.300 0.108 0.000 1.072 40 D CA -0.043 54.023 54.000 0.110 0.000 0.929 40 D CB 0.842 41.762 40.800 0.200 0.000 1.182 40 D HN 0.092 nan 8.370 nan 0.000 0.433 41 E N 0.427 120.672 120.200 0.075 0.000 2.324 41 E HA 0.234 4.585 4.350 0.000 0.000 0.271 41 E C 0.170 176.829 176.600 0.099 0.000 1.028 41 E CA -0.089 56.355 56.400 0.072 0.000 0.890 41 E CB 0.506 30.232 29.700 0.044 0.000 1.004 41 E HN 0.370 nan 8.360 nan 0.000 0.431 42 T N -0.443 114.194 114.554 0.139 0.000 2.942 42 T HA 0.478 4.828 4.350 0.000 0.000 0.289 42 T C -0.156 174.634 174.700 0.151 0.000 1.044 42 T CA -1.032 61.182 62.100 0.190 0.000 1.023 42 T CB 1.828 70.943 68.868 0.413 0.000 1.123 42 T HN 0.227 nan 8.240 nan 0.000 0.512 43 S N 2.635 118.419 115.700 0.140 0.000 2.498 43 S HA 0.620 5.090 4.470 0.000 0.000 0.317 43 S C -2.550 172.140 174.600 0.149 0.000 1.090 43 S CA -1.683 56.589 58.200 0.120 0.000 1.089 43 S CB 0.776 64.022 63.200 0.076 0.000 0.997 43 S HN 0.672 nan 8.310 nan 0.000 0.470 44 P HA 0.341 nan 4.420 nan 0.000 0.293 44 P C -0.152 177.253 177.300 0.174 0.000 1.304 44 P CA -0.738 62.452 63.100 0.150 0.000 0.767 44 P CB 0.467 32.229 31.700 0.104 0.000 1.247 45 I N 0.835 121.429 120.570 0.040 0.000 2.880 45 I HA -0.089 4.081 4.170 0.000 0.000 0.296 45 I C -1.137 174.765 176.117 -0.359 0.000 1.220 45 I CA -0.850 60.403 61.300 -0.078 0.000 1.435 45 I CB -0.329 37.637 38.000 -0.057 0.000 1.339 45 I HN 0.326 nan 8.210 nan 0.000 0.583 46 P HA -0.187 nan 4.420 nan 0.000 0.217 46 P C 0.775 177.665 177.300 -0.684 0.000 1.148 46 P CA 1.266 63.599 63.100 -1.279 0.000 0.828 46 P CB 0.089 31.395 31.700 -0.657 0.000 0.783 47 D N -1.223 118.992 120.400 -0.308 0.000 2.378 47 D HA -0.082 4.558 4.640 0.000 0.000 0.222 47 D C 1.368 177.624 176.300 -0.072 0.000 0.980 47 D CA 0.912 54.838 54.000 -0.124 0.000 0.907 47 D CB -0.025 40.743 40.800 -0.053 0.000 0.899 47 D HN 0.169 nan 8.370 nan 0.000 0.527 48 K N -0.529 119.804 120.400 -0.112 0.000 2.374 48 K HA 0.082 4.402 4.320 0.000 0.000 0.202 48 K C 1.371 177.996 176.600 0.043 0.000 1.040 48 K CA -0.297 55.981 56.287 -0.015 0.000 1.085 48 K CB 0.204 32.704 32.500 0.000 0.000 0.873 48 K HN 0.029 nan 8.250 nan 0.000 0.539 49 F N 0.682 120.553 119.950 -0.131 0.000 2.063 49 F HA -0.174 4.353 4.527 0.000 0.000 0.298 49 F C 1.552 177.032 175.800 -0.532 0.000 1.109 49 F CA 1.369 59.128 58.000 -0.402 0.000 1.212 49 F CB -0.605 38.028 39.000 -0.611 0.000 0.973 49 F HN -0.067 nan 8.300 nan 0.000 0.480 50 F N -0.820 119.180 119.950 0.084 0.000 2.654 50 F HA 0.243 4.771 4.527 0.001 0.000 0.303 50 F C 1.770 177.528 175.800 -0.071 0.000 1.099 50 F CA -0.333 57.641 58.000 -0.044 0.000 1.270 50 F CB -0.675 38.297 39.000 -0.047 0.000 1.024 50 F HN -0.104 nan 8.300 nan 0.000 0.548 51 I N -1.929 118.691 120.570 0.083 0.000 3.291 51 I HA -0.032 4.138 4.170 0.000 0.000 0.279 51 I C 1.910 178.060 176.117 0.056 0.000 1.294 51 I CA 0.911 62.254 61.300 0.072 0.000 1.428 51 I CB -0.179 37.855 38.000 0.057 0.000 1.070 51 I HN 0.004 nan 8.210 nan 0.000 0.478 52 Q N 1.214 121.029 119.800 0.026 0.000 2.451 52 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 52 Q C 1.706 177.753 176.000 0.078 0.000 0.947 52 Q CA 0.816 56.673 55.803 0.091 0.000 0.937 52 Q CB -0.186 28.614 28.738 0.103 0.000 1.025 52 Q HN 0.691 nan 8.270 nan 0.000 0.511 53 L N -0.282 120.871 121.223 -0.117 0.000 2.610 53 L HA -0.020 4.320 4.340 0.000 0.000 0.232 53 L C 1.485 178.353 176.870 -0.003 0.000 1.149 53 L CA 0.658 55.205 54.840 -0.489 0.000 0.872 53 L CB -0.115 41.633 42.059 -0.519 0.000 0.992 53 L HN 0.098 nan 8.230 nan 0.000 0.447 54 K N -0.549 119.933 120.400 0.137 0.000 2.459 54 K HA 0.017 4.337 4.320 0.000 0.000 0.193 54 K C 0.525 177.287 176.600 0.270 0.000 1.030 54 K CA 0.135 56.554 56.287 0.219 0.000 1.026 54 K CB 0.223 32.809 32.500 0.144 0.000 0.809 54 K HN 0.203 nan 8.250 nan 0.000 0.504 55 Q N 1.255 121.235 119.800 0.299 0.000 2.267 55 Q HA 0.197 4.537 4.340 0.000 0.000 0.255 55 Q C -2.483 173.582 176.000 0.108 0.000 0.923 55 Q CA -2.261 53.671 55.803 0.214 0.000 0.925 55 Q CB 1.073 29.960 28.738 0.248 0.000 1.195 55 Q HN -0.024 nan 8.270 nan 0.000 0.417 56 P HA 0.040 nan 4.420 nan 0.000 0.269 56 P C 0.264 177.339 177.300 -0.374 0.000 1.209 56 P CA 0.208 62.934 63.100 -0.625 0.000 0.776 56 P CB 0.701 32.098 31.700 -0.506 0.000 0.876 57 L N 2.038 122.945 121.223 -0.528 0.000 2.537 57 L HA 0.181 4.521 4.340 0.000 0.000 0.224 57 L C 2.240 178.786 176.870 -0.541 0.000 1.065 57 L CA 0.421 54.834 54.840 -0.711 0.000 0.860 57 L CB -0.165 41.068 42.059 -1.377 0.000 1.086 57 L HN 0.315 nan 8.230 nan 0.000 0.482 58 R N 1.151 121.455 120.500 -0.327 0.000 2.148 58 R HA -0.098 4.243 4.340 0.000 0.000 0.227 58 R C 1.134 177.402 176.300 -0.053 0.000 1.103 58 R CA 1.398 57.470 56.100 -0.047 0.000 0.983 58 R CB -0.214 30.086 30.300 0.001 0.000 0.874 58 R HN 0.456 nan 8.270 nan 0.000 0.451 59 N N 0.575 119.213 118.700 -0.104 0.000 2.276 59 N HA -0.003 4.737 4.740 0.000 0.000 0.212 59 N C -0.553 174.902 175.510 -0.092 0.000 1.127 59 N CA 0.151 53.151 53.050 -0.082 0.000 0.834 59 N CB 0.385 38.826 38.487 -0.077 0.000 1.014 59 N HN -0.166 nan 8.380 nan 0.000 0.491 60 K N 0.910 121.247 120.400 -0.106 0.000 2.164 60 K HA 0.345 4.665 4.320 0.000 0.000 0.258 60 K C 0.893 177.449 176.600 -0.074 0.000 0.951 60 K CA -0.386 55.842 56.287 -0.098 0.000 0.844 60 K CB 2.158 34.586 32.500 -0.121 0.000 1.099 60 K HN 0.367 nan 8.250 nan 0.000 0.435 61 R N -0.643 119.814 120.500 -0.071 0.000 2.544 61 R HA 0.248 4.589 4.340 0.000 0.000 0.303 61 R C -0.177 176.099 176.300 -0.040 0.000 0.939 61 R CA -0.240 55.825 56.100 -0.058 0.000 1.102 61 R CB 0.508 30.769 30.300 -0.064 0.000 1.440 61 R HN 0.134 nan 8.270 nan 0.000 0.532 62 V N 1.666 121.561 119.914 -0.032 0.000 2.638 62 V HA 0.325 4.445 4.120 0.000 0.000 0.306 62 V C -0.908 175.218 176.094 0.054 0.000 1.052 62 V CA -1.150 61.166 62.300 0.027 0.000 0.885 62 V CB 1.998 33.860 31.823 0.066 0.000 0.999 62 V HN 0.304 nan 8.190 nan 0.000 0.424 63 C N 6.053 125.397 119.300 0.074 0.000 2.298 63 C HA 0.761 5.222 4.460 0.000 0.000 0.323 63 C C -0.094 174.982 174.990 0.144 0.000 1.284 63 C CA -0.231 58.843 59.018 0.094 0.000 1.577 63 C CB 0.312 28.071 27.740 0.031 0.000 2.249 63 C HN 0.713 nan 8.230 nan 0.000 0.497 64 V N 6.496 126.510 119.914 0.167 0.000 2.333 64 V HA 0.361 4.481 4.120 0.000 0.000 0.274 64 V C 0.286 176.470 176.094 0.150 0.000 1.028 64 V CA -0.354 61.988 62.300 0.070 0.000 0.851 64 V CB 0.831 32.651 31.823 -0.005 0.000 1.000 64 V HN 0.991 nan 8.190 nan 0.000 0.456 65 C N 5.119 124.434 119.300 0.025 0.000 2.319 65 C HA 0.856 5.317 4.460 0.000 0.000 0.323 65 C C 0.813 175.864 174.990 0.101 0.000 1.277 65 C CA -0.259 58.841 59.018 0.136 0.000 1.517 65 C CB -0.112 27.622 27.740 -0.010 0.000 2.206 65 C HN 1.037 nan 8.230 nan 0.000 0.486 66 G N 4.056 113.005 108.800 0.248 0.000 2.434 66 G HA2 0.480 4.440 3.960 0.000 0.000 0.330 66 G HA3 0.480 4.440 3.960 0.000 0.000 0.330 66 G C 0.582 175.617 174.900 0.225 0.000 1.155 66 G CA -0.496 44.691 45.100 0.145 0.000 0.917 66 G HN 0.758 nan 8.290 nan 0.000 0.493 67 I N -0.038 120.671 120.570 0.232 0.000 2.163 67 I HA 0.021 4.191 4.170 0.000 0.000 0.243 67 I C 0.760 176.827 176.117 -0.083 0.000 1.085 67 I CA 1.899 63.182 61.300 -0.029 0.000 1.347 67 I CB -0.169 37.708 38.000 -0.205 0.000 1.044 67 I HN 0.706 nan 8.210 nan 0.000 0.408 68 D N -2.487 117.848 120.400 -0.108 0.000 2.692 68 D HA 0.361 5.001 4.640 0.000 0.000 0.303 68 D C -2.923 173.209 176.300 -0.280 0.000 1.278 68 D CA -1.717 52.195 54.000 -0.146 0.000 0.852 68 D CB 0.181 41.006 40.800 0.043 0.000 1.375 68 D HN -0.215 nan 8.370 nan 0.000 0.453 69 P HA 0.138 nan 4.420 nan 0.000 0.271 69 P C -0.525 176.645 177.300 -0.217 0.000 1.233 69 P CA -0.038 62.878 63.100 -0.307 0.000 0.789 69 P CB 0.006 31.601 31.700 -0.174 0.000 0.951 70 Y N 1.610 121.852 120.300 -0.096 0.000 2.717 70 Y HA -0.029 4.521 4.550 0.000 0.000 0.330 70 Y C -0.694 175.186 175.900 -0.033 0.000 1.217 70 Y CA -1.023 57.046 58.100 -0.050 0.000 1.506 70 Y CB -0.959 37.480 38.460 -0.035 0.000 1.268 70 Y HN 0.453 nan 8.280 nan 0.000 0.561 71 P HA -0.178 nan 4.420 nan 0.000 0.218 71 P C -0.451 176.885 177.300 0.059 0.000 1.146 71 P CA 1.647 64.785 63.100 0.062 0.000 0.813 71 P CB 0.445 32.173 31.700 0.046 0.000 0.778 72 K N -1.038 119.410 120.400 0.080 0.000 2.482 72 K HA 0.233 4.553 4.320 0.000 0.000 0.257 72 K C -0.300 176.342 176.600 0.071 0.000 0.969 72 K CA -0.828 55.492 56.287 0.056 0.000 0.842 72 K CB 1.571 34.086 32.500 0.025 0.000 1.359 72 K HN -0.280 nan 8.250 nan 0.000 0.441 73 D N -0.160 120.273 120.400 0.055 0.000 2.945 73 D HA -0.128 4.512 4.640 0.000 0.000 0.225 73 D C 0.138 176.498 176.300 0.100 0.000 1.158 73 D CA 1.313 55.343 54.000 0.049 0.000 0.805 73 D CB -1.461 39.339 40.800 -0.001 0.000 1.098 73 D HN 0.839 nan 8.370 nan 0.000 0.426 74 G N 0.320 109.196 108.800 0.127 0.000 2.432 74 G HA2 0.305 4.265 3.960 0.000 0.000 0.239 74 G HA3 0.305 4.265 3.960 0.000 0.000 0.239 74 G C 1.174 176.127 174.900 0.088 0.000 1.291 74 G CA 0.592 45.771 45.100 0.131 0.000 0.863 74 G HN 0.227 nan 8.290 nan 0.000 0.560 75 T N -1.514 113.089 114.554 0.082 0.000 3.010 75 T HA 0.405 4.755 4.350 0.000 0.000 0.257 75 T C 1.744 176.466 174.700 0.036 0.000 1.020 75 T CA 0.870 63.006 62.100 0.061 0.000 0.938 75 T CB 0.384 69.298 68.868 0.076 0.000 1.049 75 T HN 1.993 nan 8.240 nan 0.000 0.522 76 G N 0.941 109.747 108.800 0.009 0.000 2.284 76 G HA2 -0.226 3.735 3.960 0.000 0.000 0.230 76 G HA3 -0.226 3.735 3.960 0.000 0.000 0.230 76 G C 0.025 174.891 174.900 -0.057 0.000 1.021 76 G CA -0.117 44.965 45.100 -0.030 0.000 0.619 76 G HN 0.716 nan 8.290 nan 0.000 0.510 77 V N 3.479 123.391 119.914 -0.004 0.000 2.385 77 V HA 0.450 4.570 4.120 0.000 0.000 0.269 77 V C -1.709 174.390 176.094 0.008 0.000 1.043 77 V CA -1.427 60.887 62.300 0.023 0.000 0.906 77 V CB 1.354 33.222 31.823 0.075 0.000 0.995 77 V HN 0.145 nan 8.190 nan 0.000 0.467 78 P HA 0.189 nan 4.420 nan 0.000 0.265 78 P C 0.232 177.602 177.300 0.117 0.000 1.193 78 P CA 0.316 63.336 63.100 -0.135 0.000 0.765 78 P CB 0.065 31.706 31.700 -0.098 0.000 0.823 79 F N -1.294 118.593 119.950 -0.104 0.000 2.635 79 F HA -0.250 4.277 4.527 0.000 0.000 0.502 79 F C 0.935 176.935 175.800 0.333 0.000 0.538 79 F CA 1.040 59.076 58.000 0.061 0.000 1.064 79 F CB -1.572 37.480 39.000 0.086 0.000 1.751 79 F HN 0.337 nan 8.300 nan 0.000 0.268 80 E N 1.690 122.124 120.200 0.390 0.000 2.351 80 E HA 0.257 4.607 4.350 0.000 0.000 0.266 80 E C -0.054 176.735 176.600 0.315 0.000 1.031 80 E CA 0.436 57.024 56.400 0.313 0.000 0.911 80 E CB 0.788 30.607 29.700 0.197 0.000 0.986 80 E HN 0.138 nan 8.360 nan 0.000 0.446 81 S N 5.546 121.387 115.700 0.236 0.000 2.622 81 S HA 0.320 4.790 4.470 0.000 0.000 0.283 81 S C -1.989 172.697 174.600 0.144 0.000 1.197 81 S CA -1.686 56.577 58.200 0.105 0.000 1.146 81 S CB 1.085 64.271 63.200 -0.024 0.000 1.007 81 S HN 0.415 nan 8.310 nan 0.000 0.478 82 P HA -0.107 nan 4.420 nan 0.000 0.217 82 P C 0.630 178.000 177.300 0.117 0.000 1.148 82 P CA 1.043 64.207 63.100 0.107 0.000 0.828 82 P CB -0.013 31.733 31.700 0.077 0.000 0.783 83 N N -1.582 117.183 118.700 0.107 0.000 2.251 83 N HA -0.007 4.733 4.740 0.000 0.000 0.217 83 N C 0.048 175.678 175.510 0.200 0.000 1.124 83 N CA -0.854 52.268 53.050 0.120 0.000 0.843 83 N CB -1.200 37.326 38.487 0.065 0.000 1.024 83 N HN -0.069 nan 8.380 nan 0.000 0.501 84 F N 0.505 120.481 119.950 0.043 0.000 2.738 84 F HA -0.285 4.242 4.527 0.000 0.000 0.232 84 F C 0.453 176.271 175.800 0.030 0.000 1.025 84 F CA 0.756 58.794 58.000 0.063 0.000 0.895 84 F CB -1.448 37.614 39.000 0.104 0.000 0.839 84 F HN 0.247 nan 8.300 nan 0.000 0.850 85 T N 0.252 114.694 114.554 -0.187 0.000 2.980 85 T HA 0.137 4.487 4.350 0.000 0.000 0.252 85 T C 0.596 175.133 174.700 -0.271 0.000 0.962 85 T CA -0.009 61.969 62.100 -0.204 0.000 0.932 85 T CB 0.147 68.954 68.868 -0.102 0.000 1.188 85 T HN 0.054 nan 8.240 nan 0.000 0.500 86 K N 2.542 122.739 120.400 -0.339 0.000 2.298 86 K HA 0.279 4.599 4.320 0.000 0.000 0.280 86 K C 0.931 177.385 176.600 -0.243 0.000 1.032 86 K CA -0.063 55.991 56.287 -0.388 0.000 0.958 86 K CB 1.068 33.046 32.500 -0.870 0.000 0.978 86 K HN 0.249 nan 8.250 nan 0.000 0.472 87 K N 1.021 121.347 120.400 -0.124 0.000 2.057 87 K HA -0.104 4.217 4.320 0.000 0.000 0.207 87 K C 1.969 178.581 176.600 0.020 0.000 1.049 87 K CA 1.277 57.532 56.287 -0.053 0.000 0.931 87 K CB 0.059 32.559 32.500 0.001 0.000 0.714 87 K HN 0.402 nan 8.250 nan 0.000 0.440 88 S N 1.351 117.131 115.700 0.135 0.000 2.359 88 S HA -0.168 4.302 4.470 0.000 0.000 0.224 88 S C 1.937 176.634 174.600 0.162 0.000 1.035 88 S CA 1.242 59.549 58.200 0.178 0.000 1.018 88 S CB -0.197 63.182 63.200 0.298 0.000 0.876 88 S HN 0.205 nan 8.310 nan 0.000 0.448 89 I N 1.453 122.152 120.570 0.215 0.000 2.546 89 I HA -0.041 4.129 4.170 0.000 0.000 0.255 89 I C 1.830 178.035 176.117 0.147 0.000 1.163 89 I CA 1.222 62.660 61.300 0.231 0.000 1.457 89 I CB -0.193 38.022 38.000 0.359 0.000 1.092 89 I HN 0.091 nan 8.210 nan 0.000 0.434 90 K N 0.129 120.482 120.400 -0.078 0.000 2.057 90 K HA -0.130 4.190 4.320 0.000 0.000 0.206 90 K C 1.904 178.549 176.600 0.075 0.000 1.050 90 K CA 1.235 57.459 56.287 -0.106 0.000 0.935 90 K CB -0.120 32.175 32.500 -0.342 0.000 0.715 90 K HN 0.248 nan 8.250 nan 0.000 0.439 91 E N 0.826 121.040 120.200 0.024 0.000 2.152 91 E HA -0.090 4.260 4.350 0.000 0.000 0.192 91 E C 2.043 178.624 176.600 -0.031 0.000 0.983 91 E CA 0.773 57.181 56.400 0.014 0.000 0.818 91 E CB -0.078 29.629 29.700 0.011 0.000 0.758 91 E HN 0.344 nan 8.360 nan 0.000 0.467 92 I N 1.205 121.742 120.570 -0.054 0.000 2.142 92 I HA -0.269 3.901 4.170 0.000 0.000 0.240 92 I C 2.496 178.396 176.117 -0.362 0.000 1.078 92 I CA 1.145 62.337 61.300 -0.180 0.000 1.343 92 I CB -0.408 37.494 38.000 -0.162 0.000 1.046 92 I HN 0.003 nan 8.210 nan 0.000 0.405 93 A N 0.249 122.865 122.820 -0.340 0.000 1.917 93 A HA -0.241 4.080 4.320 0.000 0.000 0.219 93 A C 2.466 179.919 177.584 -0.217 0.000 1.182 93 A CA 2.456 54.173 52.037 -0.533 0.000 0.633 93 A CB -0.807 18.200 19.000 0.013 0.000 0.819 93 A HN 0.437 nan 8.150 nan 0.000 0.448 94 S N 0.157 115.872 115.700 0.025 0.000 2.382 94 S HA -0.113 4.357 4.470 0.000 0.000 0.228 94 S C 2.260 176.856 174.600 -0.006 0.000 1.027 94 S CA 1.390 59.647 58.200 0.094 0.000 0.991 94 S CB -0.312 62.952 63.200 0.106 0.000 0.823 94 S HN 0.677 nan 8.310 nan 0.000 0.469 95 S N 1.845 117.488 115.700 -0.095 0.000 2.356 95 S HA -0.015 4.455 4.470 0.000 0.000 0.223 95 S C 1.804 176.309 174.600 -0.157 0.000 1.032 95 S CA 0.919 59.043 58.200 -0.126 0.000 1.005 95 S CB -0.371 62.729 63.200 -0.167 0.000 0.867 95 S HN 0.326 nan 8.310 nan 0.000 0.449 96 I N 1.809 122.219 120.570 -0.267 0.000 2.286 96 I HA -0.106 4.064 4.170 0.000 0.000 0.248 96 I C 2.636 178.780 176.117 0.045 0.000 1.115 96 I CA 1.034 62.193 61.300 -0.236 0.000 1.392 96 I CB -1.704 35.962 38.000 -0.557 0.000 1.065 96 I HN 0.292 nan 8.210 nan 0.000 0.418 97 S N 0.814 116.584 115.700 0.117 0.000 2.374 97 S HA -0.214 4.256 4.470 0.000 0.000 0.227 97 S C 2.183 176.843 174.600 0.100 0.000 1.037 97 S CA 1.452 59.766 58.200 0.189 0.000 1.024 97 S CB -0.113 63.217 63.200 0.218 0.000 0.861 97 S HN 0.409 nan 8.310 nan 0.000 0.456 98 R N 0.124 120.654 120.500 0.051 0.000 2.148 98 R HA 0.102 4.442 4.340 0.000 0.000 0.227 98 R C 2.365 178.679 176.300 0.023 0.000 1.103 98 R CA 1.052 57.169 56.100 0.028 0.000 0.983 98 R CB -0.335 29.967 30.300 0.003 0.000 0.874 98 R HN 0.408 nan 8.270 nan 0.000 0.451 99 L N 0.415 121.646 121.223 0.014 0.000 2.068 99 L HA -0.097 4.243 4.340 0.000 0.000 0.204 99 L C 2.140 179.055 176.870 0.075 0.000 1.076 99 L CA 1.746 56.598 54.840 0.020 0.000 0.753 99 L CB -0.197 41.844 42.059 -0.031 0.000 0.910 99 L HN 0.333 nan 8.230 nan 0.000 0.439 100 T N -4.828 109.799 114.554 0.120 0.000 3.014 100 T HA 0.177 4.527 4.350 0.000 0.000 0.250 100 T C 1.266 176.029 174.700 0.105 0.000 1.060 100 T CA 0.468 62.660 62.100 0.153 0.000 1.040 100 T CB 0.490 69.518 68.868 0.267 0.000 0.971 100 T HN 0.437 nan 8.240 nan 0.000 0.497 101 G N 1.097 109.944 108.800 0.079 0.000 2.198 101 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 101 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 101 G C -0.094 174.817 174.900 0.019 0.000 1.042 101 G CA -0.004 45.124 45.100 0.047 0.000 0.791 101 G HN 0.726 nan 8.290 nan 0.000 0.502 102 V N 0.936 120.835 119.914 -0.024 0.000 2.333 102 V HA 0.439 4.559 4.120 0.000 0.000 0.274 102 V C 1.532 177.560 176.094 -0.109 0.000 1.028 102 V CA -0.227 61.979 62.300 -0.158 0.000 0.851 102 V CB 1.170 32.685 31.823 -0.513 0.000 1.000 102 V HN 0.333 nan 8.190 nan 0.000 0.456 103 I N 1.691 122.257 120.570 -0.008 0.000 2.628 103 I HA 0.147 4.317 4.170 0.000 0.000 0.255 103 I C 0.216 176.369 176.117 0.060 0.000 1.119 103 I CA 0.588 61.921 61.300 0.055 0.000 1.448 103 I CB 0.178 38.194 38.000 0.026 0.000 1.133 103 I HN 0.496 nan 8.210 nan 0.000 0.438 104 D N 1.653 122.078 120.400 0.043 0.000 2.396 104 D HA 0.371 5.011 4.640 0.000 0.000 0.225 104 D C -1.045 175.312 176.300 0.095 0.000 1.121 104 D CA 0.129 54.142 54.000 0.023 0.000 0.853 104 D CB 0.454 41.282 40.800 0.046 0.000 1.043 104 D HN 0.181 nan 8.370 nan 0.000 0.500 105 Y N -1.355 118.867 120.300 -0.130 0.000 2.581 105 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 105 Y C 0.049 175.828 175.900 -0.202 0.000 1.108 105 Y CA -1.009 56.937 58.100 -0.256 0.000 1.033 105 Y CB 1.363 39.599 38.460 -0.374 0.000 1.318 105 Y HN -0.054 nan 8.280 nan 0.000 0.459 106 K N 1.639 121.962 120.400 -0.128 0.000 2.360 106 K HA 0.522 4.842 4.320 0.000 0.000 0.196 106 K C 0.136 176.524 176.600 -0.354 0.000 1.049 106 K CA 0.397 56.573 56.287 -0.185 0.000 1.049 106 K CB 1.498 33.965 32.500 -0.054 0.000 0.881 106 K HN 0.969 nan 8.250 nan 0.000 0.542 107 G N 0.260 108.835 108.800 -0.376 0.000 2.559 107 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 107 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 107 G C -2.361 172.386 174.900 -0.255 0.000 1.424 107 G CA -0.506 44.225 45.100 -0.614 0.000 0.786 107 G HN 0.029 nan 8.290 nan 0.000 0.485 108 Y N 0.583 120.767 120.300 -0.193 0.000 2.482 108 Y HA 0.672 5.222 4.550 0.000 0.000 0.334 108 Y C -1.309 174.614 175.900 0.038 0.000 1.091 108 Y CA -1.040 56.985 58.100 -0.126 0.000 1.027 108 Y CB 2.567 40.912 38.460 -0.193 0.000 1.306 108 Y HN 0.613 nan 8.280 nan 0.000 0.446 109 N N 5.416 123.838 118.700 -0.464 0.000 2.500 109 N HA 0.266 5.006 4.740 0.000 0.000 0.291 109 N C -0.551 174.778 175.510 -0.301 0.000 1.092 109 N CA -0.398 52.536 53.050 -0.192 0.000 0.890 109 N CB 1.534 39.969 38.487 -0.086 0.000 1.466 109 N HN 0.883 nan 8.380 nan 0.000 0.507 110 L N 2.231 123.423 121.223 -0.052 0.000 2.465 110 L HA 0.069 4.409 4.340 0.000 0.000 0.224 110 L C 1.380 178.267 176.870 0.028 0.000 1.145 110 L CA 0.519 55.369 54.840 0.016 0.000 0.834 110 L CB -0.116 41.995 42.059 0.086 0.000 0.944 110 L HN 0.489 nan 8.230 nan 0.000 0.451 111 N N 0.515 119.234 118.700 0.030 0.000 2.398 111 N HA -0.005 4.735 4.740 0.000 0.000 0.188 111 N C 1.196 176.709 175.510 0.005 0.000 1.122 111 N CA 0.344 53.423 53.050 0.048 0.000 0.866 111 N CB 0.243 38.777 38.487 0.079 0.000 0.970 111 N HN 0.465 nan 8.380 nan 0.000 0.462 112 I N -2.607 117.935 120.570 -0.048 0.000 3.877 112 I HA 0.420 4.590 4.170 0.000 0.000 0.332 112 I C -0.764 175.303 176.117 -0.083 0.000 1.525 112 I CA -0.317 60.949 61.300 -0.056 0.000 1.146 112 I CB 0.107 38.072 38.000 -0.058 0.000 1.137 112 I HN -0.194 nan 8.210 nan 0.000 0.424 113 I N 2.284 122.798 120.570 -0.094 0.000 2.339 113 I HA 0.296 4.466 4.170 0.000 0.000 0.290 113 I C -0.394 175.650 176.117 -0.122 0.000 0.994 113 I CA -0.630 60.595 61.300 -0.124 0.000 1.191 113 I CB 0.938 38.842 38.000 -0.161 0.000 1.343 113 I HN 0.044 nan 8.210 nan 0.000 0.458 114 D N 5.602 125.929 120.400 -0.122 0.000 2.487 114 D HA 0.158 4.798 4.640 0.000 0.000 0.243 114 D C 1.183 177.388 176.300 -0.159 0.000 1.154 114 D CA 1.161 55.092 54.000 -0.115 0.000 0.876 114 D CB 1.132 41.874 40.800 -0.097 0.000 1.161 114 D HN 0.954 nan 8.370 nan 0.000 0.478 115 G N 1.156 109.878 108.800 -0.129 0.000 2.195 115 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 115 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 115 G C 0.180 174.999 174.900 -0.135 0.000 0.984 115 G CA 0.097 45.114 45.100 -0.139 0.000 0.633 115 G HN 0.514 nan 8.290 nan 0.000 0.525 116 V N 1.655 121.493 119.914 -0.126 0.000 2.417 116 V HA 0.681 4.801 4.120 0.000 0.000 0.291 116 V C 0.227 176.328 176.094 0.012 0.000 1.024 116 V CA -0.627 61.633 62.300 -0.066 0.000 0.861 116 V CB 1.942 33.711 31.823 -0.089 0.000 0.985 116 V HN 0.411 nan 8.190 nan 0.000 0.436 117 I N 7.959 128.565 120.570 0.059 0.000 2.354 117 I HA 0.510 4.681 4.170 0.000 0.000 0.286 117 I C -2.280 173.975 176.117 0.230 0.000 1.007 117 I CA -2.397 58.984 61.300 0.135 0.000 1.167 117 I CB 2.345 40.415 38.000 0.116 0.000 1.320 117 I HN 0.458 nan 8.210 nan 0.000 0.458 118 P HA 0.088 nan 4.420 nan 0.000 0.275 118 P C -1.486 176.122 177.300 0.513 0.000 1.227 118 P CA -0.124 63.202 63.100 0.376 0.000 0.781 118 P CB 0.737 32.659 31.700 0.370 0.000 0.906 119 W N 3.029 124.486 121.300 0.261 0.000 3.274 119 W HA 0.220 4.880 4.660 0.000 0.000 0.327 119 W C -1.459 175.087 176.519 0.045 0.000 1.172 119 W CA -0.508 56.917 57.345 0.133 0.000 1.217 119 W CB 2.396 31.939 29.460 0.138 0.000 1.376 119 W HN 0.253 nan 8.180 nan 0.000 0.507 120 N N 4.784 123.058 118.700 -0.709 0.000 2.437 120 N HA 0.054 4.795 4.740 0.000 0.000 0.259 120 N C 0.457 175.526 175.510 -0.735 0.000 0.983 120 N CA -0.210 52.461 53.050 -0.631 0.000 0.937 120 N CB 1.206 39.293 38.487 -0.667 0.000 1.122 120 N HN 0.491 nan 8.380 nan 0.000 0.499 121 Y N 3.325 123.423 120.300 -0.337 0.000 2.070 121 Y HA -0.165 4.385 4.550 0.000 0.000 0.280 121 Y C -0.093 175.584 175.900 -0.371 0.000 1.148 121 Y CA 1.680 59.667 58.100 -0.188 0.000 1.125 121 Y CB -0.046 38.315 38.460 -0.167 0.000 0.975 121 Y HN 0.446 nan 8.280 nan 0.000 0.492 122 Y N 0.087 120.237 120.300 -0.251 0.000 2.308 122 Y HA 0.286 4.836 4.550 0.000 0.000 0.329 122 Y C 0.436 175.758 175.900 -0.964 0.000 1.111 122 Y CA -1.065 56.704 58.100 -0.552 0.000 1.179 122 Y CB 0.785 39.143 38.460 -0.171 0.000 1.201 122 Y HN -0.055 nan 8.280 nan 0.000 0.483 123 L N 1.887 122.081 121.223 -1.714 0.000 2.592 123 L HA 0.163 4.503 4.340 0.000 0.000 0.227 123 L C 0.456 176.695 176.870 -1.053 0.000 1.127 123 L CA 0.319 54.213 54.840 -1.577 0.000 0.884 123 L CB -0.499 40.352 42.059 -2.013 0.000 1.065 123 L HN 0.643 nan 8.230 nan 0.000 0.457 124 S N -1.701 113.617 115.700 -0.635 0.000 2.596 124 S HA 0.723 5.194 4.470 0.000 0.000 0.270 124 S C -0.682 174.025 174.600 0.178 0.000 1.155 124 S CA -0.754 57.437 58.200 -0.015 0.000 0.827 124 S CB 1.544 64.822 63.200 0.129 0.000 1.130 124 S HN 0.106 nan 8.310 nan 0.000 0.467 125 C N 0.400 119.747 119.300 0.077 0.000 2.994 125 C HA 0.802 5.262 4.460 0.000 0.000 0.304 125 C C -0.323 174.454 174.990 -0.356 0.000 1.273 125 C CA -0.965 57.951 59.018 -0.169 0.000 1.537 125 C CB 0.736 28.421 27.740 -0.090 0.000 2.001 125 C HN 1.274 nan 8.230 nan 0.000 0.471 126 K N 1.020 121.013 120.400 -0.678 0.000 2.489 126 K HA 0.264 4.584 4.320 0.000 0.000 0.278 126 K C -0.169 176.366 176.600 -0.108 0.000 1.000 126 K CA -0.282 55.824 56.287 -0.301 0.000 1.012 126 K CB 0.297 32.673 32.500 -0.206 0.000 0.903 126 K HN 0.729 nan 8.250 nan 0.000 0.485 127 L N 4.811 126.018 121.223 -0.027 0.000 2.601 127 L HA 0.023 4.363 4.340 0.000 0.000 0.277 127 L C 1.155 178.022 176.870 -0.005 0.000 1.219 127 L CA 2.166 57.007 54.840 0.002 0.000 0.915 127 L CB 0.125 42.198 42.059 0.022 0.000 1.160 127 L HN 0.995 nan 8.230 nan 0.000 0.494 128 G N 2.892 111.693 108.800 0.001 0.000 2.179 128 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 128 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 128 G C 0.215 175.111 174.900 -0.008 0.000 0.977 128 G CA 0.332 45.433 45.100 0.002 0.000 0.641 128 G HN 0.605 nan 8.290 nan 0.000 0.533 129 E N 0.914 121.100 120.200 -0.023 0.000 2.220 129 E HA 0.431 4.781 4.350 0.000 0.000 0.256 129 E C -0.406 176.171 176.600 -0.038 0.000 0.881 129 E CA -0.429 55.952 56.400 -0.032 0.000 0.766 129 E CB 1.265 30.941 29.700 -0.040 0.000 1.187 129 E HN 0.139 nan 8.360 nan 0.000 0.419 130 T N 2.924 117.464 114.554 -0.023 0.000 2.901 130 T HA 0.073 4.423 4.350 0.000 0.000 0.301 130 T C 0.490 175.181 174.700 -0.014 0.000 1.012 130 T CA -0.160 61.931 62.100 -0.016 0.000 1.135 130 T CB 0.344 69.202 68.868 -0.017 0.000 0.936 130 T HN 0.563 nan 8.240 nan 0.000 0.539 131 K N 0.462 120.869 120.400 0.012 0.000 3.341 131 K HA -0.209 4.111 4.320 0.000 0.000 0.305 131 K C 1.494 178.069 176.600 -0.043 0.000 1.270 131 K CA 0.870 57.172 56.287 0.025 0.000 0.897 131 K CB -1.823 30.698 32.500 0.034 0.000 1.264 131 K HN 0.789 nan 8.250 nan 0.000 0.468 132 S N -1.182 114.492 115.700 -0.044 0.000 2.522 132 S HA -0.070 4.400 4.470 0.000 0.000 0.227 132 S C 0.898 175.554 174.600 0.093 0.000 0.986 132 S CA 0.618 58.799 58.200 -0.032 0.000 0.929 132 S CB -0.170 62.988 63.200 -0.070 0.000 0.769 132 S HN 0.538 nan 8.310 nan 0.000 0.529 133 H N -0.092 118.982 119.070 0.006 0.000 2.512 133 H HA 0.538 5.094 4.556 0.000 0.000 0.276 133 H C 1.828 177.033 175.328 -0.204 0.000 1.126 133 H CA -0.069 56.031 56.048 0.086 0.000 1.060 133 H CB 0.472 30.407 29.762 0.287 0.000 1.646 133 H HN 0.505 nan 8.280 nan 0.000 0.571 134 A N 1.020 123.578 122.820 -0.437 0.000 1.877 134 A HA -0.170 4.150 4.320 0.000 0.000 0.216 134 A C 2.092 179.293 177.584 -0.638 0.000 1.186 134 A CA 1.281 52.668 52.037 -1.083 0.000 0.620 134 A CB -0.310 18.275 19.000 -0.692 0.000 0.822 134 A HN 0.386 nan 8.150 nan 0.000 0.443 135 I N -1.363 118.877 120.570 -0.550 0.000 2.361 135 I HA -0.214 3.956 4.170 0.000 0.000 0.251 135 I C 2.054 177.842 176.117 -0.549 0.000 1.133 135 I CA 1.413 62.371 61.300 -0.569 0.000 1.413 135 I CB -0.337 37.233 38.000 -0.717 0.000 1.073 135 I HN 0.438 nan 8.210 nan 0.000 0.424 136 Y N -2.003 118.126 120.300 -0.286 0.000 2.314 136 Y HA -0.069 4.481 4.550 0.000 0.000 0.294 136 Y C 2.071 177.762 175.900 -0.348 0.000 1.119 136 Y CA 0.948 58.815 58.100 -0.388 0.000 1.179 136 Y CB -1.223 36.920 38.460 -0.530 0.000 1.025 136 Y HN 0.126 nan 8.280 nan 0.000 0.541 137 W N 0.843 122.119 121.300 -0.041 0.000 2.584 137 W HA -0.068 4.592 4.660 -0.000 0.000 0.264 137 W C 1.976 178.531 176.519 0.059 0.000 1.264 137 W CA 0.997 58.357 57.345 0.025 0.000 1.306 137 W CB -0.347 29.154 29.460 0.068 0.000 1.110 137 W HN 0.129 nan 8.180 nan 0.000 0.606 138 D N 1.205 121.728 120.400 0.205 0.000 2.600 138 D HA -0.333 4.307 4.640 0.000 0.000 0.194 138 D C 1.690 178.094 176.300 0.173 0.000 1.040 138 D CA 2.668 56.793 54.000 0.209 0.000 0.871 138 D CB -0.154 40.675 40.800 0.048 0.000 0.973 138 D HN 0.071 nan 8.370 nan 0.000 0.470 139 K N -0.809 119.619 120.400 0.046 0.000 2.116 139 K HA 0.064 4.384 4.320 0.000 0.000 0.203 139 K C 2.454 179.181 176.600 0.212 0.000 1.052 139 K CA 0.884 57.165 56.287 -0.011 0.000 0.952 139 K CB -0.072 32.170 32.500 -0.430 0.000 0.729 139 K HN 0.304 nan 8.250 nan 0.000 0.446 140 I N 0.813 121.578 120.570 0.326 0.000 2.179 140 I HA -0.318 3.852 4.170 0.000 0.000 0.242 140 I C 2.131 178.460 176.117 0.354 0.000 1.088 140 I CA 1.198 62.800 61.300 0.502 0.000 1.357 140 I CB -0.228 38.168 38.000 0.660 0.000 1.051 140 I HN 0.059 nan 8.210 nan 0.000 0.409 141 S N 0.260 116.090 115.700 0.217 0.000 2.370 141 S HA -0.259 4.211 4.470 0.000 0.000 0.226 141 S C 2.002 176.543 174.600 -0.098 0.000 1.033 141 S CA 1.497 59.599 58.200 -0.164 0.000 1.011 141 S CB -0.266 62.520 63.200 -0.690 0.000 0.852 141 S HN 0.358 nan 8.310 nan 0.000 0.457 142 K N 0.694 121.166 120.400 0.119 0.000 2.025 142 K HA -0.055 4.265 4.320 0.000 0.000 0.207 142 K C 2.223 178.972 176.600 0.249 0.000 1.049 142 K CA 1.123 57.564 56.287 0.256 0.000 0.933 142 K CB -0.313 32.336 32.500 0.249 0.000 0.714 142 K HN 0.247 nan 8.250 nan 0.000 0.438 143 L N 1.564 122.949 121.223 0.270 0.000 2.012 143 L HA -0.179 4.161 4.340 0.000 0.000 0.210 143 L C 1.986 179.012 176.870 0.261 0.000 1.073 143 L CA 1.594 56.595 54.840 0.267 0.000 0.748 143 L CB -0.273 41.979 42.059 0.322 0.000 0.891 143 L HN 0.217 nan 8.230 nan 0.000 0.431 144 L N -1.434 119.968 121.223 0.299 0.000 2.109 144 L HA -0.153 4.187 4.340 0.000 0.000 0.207 144 L C 2.396 179.386 176.870 0.200 0.000 1.086 144 L CA 0.724 55.778 54.840 0.356 0.000 0.760 144 L CB -0.502 41.851 42.059 0.491 0.000 0.910 144 L HN 0.336 nan 8.230 nan 0.000 0.437 145 L N -0.519 120.809 121.223 0.175 0.000 2.240 145 L HA -0.128 4.212 4.340 0.000 0.000 0.211 145 L C 2.484 179.404 176.870 0.083 0.000 1.106 145 L CA 1.495 56.381 54.840 0.076 0.000 0.793 145 L CB -0.399 41.838 42.059 0.297 0.000 0.927 145 L HN 0.207 nan 8.230 nan 0.000 0.446 146 Q N -1.535 118.354 119.800 0.149 0.000 2.124 146 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 146 Q C 2.029 178.094 176.000 0.108 0.000 0.977 146 Q CA 1.723 57.599 55.803 0.122 0.000 0.850 146 Q CB -0.199 28.626 28.738 0.145 0.000 0.901 146 Q HN 0.600 nan 8.270 nan 0.000 0.429 147 H N 0.515 119.602 119.070 0.027 0.000 2.389 147 H HA -0.018 4.538 4.556 0.000 0.000 0.299 147 H C 1.751 177.036 175.328 -0.072 0.000 1.081 147 H CA 1.332 57.374 56.048 -0.010 0.000 1.345 147 H CB -0.045 29.728 29.762 0.019 0.000 1.393 147 H HN 0.138 nan 8.280 nan 0.000 0.520 148 I N 0.086 120.539 120.570 -0.196 0.000 2.163 148 I HA -0.271 3.899 4.170 0.000 0.000 0.243 148 I C 2.072 178.087 176.117 -0.171 0.000 1.085 148 I CA 1.882 62.991 61.300 -0.319 0.000 1.347 148 I CB -0.425 37.339 38.000 -0.394 0.000 1.044 148 I HN 0.460 nan 8.210 nan 0.000 0.408 149 T N -2.214 112.276 114.554 -0.107 0.000 3.160 149 T HA -0.006 4.344 4.350 0.000 0.000 0.257 149 T C 1.420 176.064 174.700 -0.094 0.000 1.147 149 T CA 0.370 62.425 62.100 -0.075 0.000 1.064 149 T CB -0.261 68.586 68.868 -0.035 0.000 0.949 149 T HN 0.334 nan 8.240 nan 0.000 0.526 150 K N -0.096 120.218 120.400 -0.143 0.000 2.400 150 K HA 0.109 4.429 4.320 0.000 0.000 0.194 150 K C 1.734 178.102 176.600 -0.387 0.000 1.033 150 K CA 0.481 56.620 56.287 -0.247 0.000 1.021 150 K CB 0.081 32.400 32.500 -0.301 0.000 0.808 150 K HN 0.563 nan 8.250 nan 0.000 0.505 151 H N -0.543 118.385 119.070 -0.236 0.000 2.430 151 H HA 0.055 4.611 4.556 -0.000 0.000 0.297 151 H C 0.911 176.139 175.328 -0.166 0.000 1.016 151 H CA 0.337 56.251 56.048 -0.223 0.000 1.294 151 H CB 0.308 29.885 29.762 -0.309 0.000 1.465 151 H HN -0.031 nan 8.280 nan 0.000 0.547 152 V N 0.514 120.411 119.914 -0.029 0.000 2.881 152 V HA 0.182 4.302 4.120 0.000 0.000 0.303 152 V C 0.913 176.978 176.094 -0.049 0.000 1.070 152 V CA -0.078 62.195 62.300 -0.046 0.000 1.074 152 V CB 1.805 33.599 31.823 -0.049 0.000 1.012 152 V HN 0.147 nan 8.190 nan 0.000 0.482 153 S N 2.042 117.717 115.700 -0.043 0.000 2.483 153 S HA 0.259 4.729 4.470 0.000 0.000 0.221 153 S C 0.439 175.018 174.600 -0.034 0.000 1.030 153 S CA 0.276 58.450 58.200 -0.042 0.000 0.925 153 S CB 0.357 63.532 63.200 -0.043 0.000 0.795 153 S HN 0.673 nan 8.310 nan 0.000 0.511 154 V N 2.674 122.575 119.914 -0.021 0.000 2.540 154 V HA 0.520 4.640 4.120 0.000 0.000 0.302 154 V C -0.973 175.129 176.094 0.014 0.000 1.035 154 V CA -0.863 61.431 62.300 -0.011 0.000 0.873 154 V CB 1.791 33.610 31.823 -0.007 0.000 0.992 154 V HN 0.234 nan 8.190 nan 0.000 0.428 155 L N 5.386 126.614 121.223 0.009 0.000 2.296 155 L HA 0.594 4.934 4.340 0.000 0.000 0.286 155 L C -1.239 175.678 176.870 0.077 0.000 1.023 155 L CA -0.284 54.571 54.840 0.026 0.000 0.812 155 L CB 1.212 43.264 42.059 -0.012 0.000 1.223 155 L HN 0.668 nan 8.230 nan 0.000 0.421 156 Y N 5.648 125.909 120.300 -0.064 0.000 2.447 156 Y HA 0.468 5.019 4.550 0.000 0.000 0.325 156 Y C -0.910 174.913 175.900 -0.128 0.000 0.976 156 Y CA -1.609 56.448 58.100 -0.072 0.000 1.280 156 Y CB 0.589 39.036 38.460 -0.023 0.000 1.104 156 Y HN 0.678 nan 8.280 nan 0.000 0.486 157 C N 6.943 126.078 119.300 -0.274 0.000 2.369 157 C HA 0.577 5.037 4.460 0.000 0.000 0.358 157 C C -0.232 174.471 174.990 -0.478 0.000 1.274 157 C CA -0.827 57.775 59.018 -0.694 0.000 1.935 157 C CB -0.205 26.891 27.740 -1.073 0.000 2.431 157 C HN 0.689 nan 8.230 nan 0.000 0.545 158 L N 3.533 124.507 121.223 -0.414 0.000 2.280 158 L HA 0.706 5.046 4.340 0.000 0.000 0.287 158 L C 0.604 177.599 176.870 0.209 0.000 1.023 158 L CA 0.701 55.462 54.840 -0.132 0.000 0.819 158 L CB 0.817 42.753 42.059 -0.205 0.000 1.212 158 L HN 1.044 nan 8.230 nan 0.000 0.420 159 G N 2.510 111.454 108.800 0.240 0.000 2.949 159 G HA2 -0.092 3.868 3.960 0.000 0.000 0.658 159 G HA3 -0.092 3.868 3.960 0.000 0.000 0.658 159 G C 0.253 175.289 174.900 0.228 0.000 1.194 159 G CA -0.427 44.858 45.100 0.307 0.000 1.204 159 G HN 0.579 nan 8.290 nan 0.000 0.524 160 K N 0.721 121.169 120.400 0.081 0.000 2.148 160 K HA -0.022 4.298 4.320 0.000 0.000 0.204 160 K C 2.364 178.978 176.600 0.024 0.000 1.050 160 K CA 2.273 58.562 56.287 0.003 0.000 0.942 160 K CB -0.498 31.903 32.500 -0.164 0.000 0.724 160 K HN 0.892 nan 8.250 nan 0.000 0.446 161 T N -2.007 112.560 114.554 0.023 0.000 3.067 161 T HA 0.055 4.405 4.350 0.000 0.000 0.257 161 T C 1.077 175.746 174.700 -0.051 0.000 1.105 161 T CA 0.346 62.442 62.100 -0.007 0.000 1.104 161 T CB -0.067 68.797 68.868 -0.007 0.000 0.925 161 T HN -0.021 nan 8.240 nan 0.000 0.498 162 D N 0.585 120.940 120.400 -0.074 0.000 2.183 162 D HA 0.148 4.788 4.640 0.000 0.000 0.205 162 D C 0.470 176.467 176.300 -0.505 0.000 0.962 162 D CA 0.709 54.531 54.000 -0.297 0.000 0.849 162 D CB -0.067 40.508 40.800 -0.376 0.000 0.978 162 D HN 0.502 nan 8.370 nan 0.000 0.488 163 F N 0.595 120.498 119.950 -0.078 0.000 2.735 163 F HA 0.107 4.634 4.527 0.000 0.000 0.304 163 F C 0.771 176.526 175.800 -0.074 0.000 1.119 163 F CA -0.464 57.468 58.000 -0.115 0.000 1.280 163 F CB 0.077 39.011 39.000 -0.111 0.000 0.994 163 F HN -0.261 nan 8.300 nan 0.000 0.520 164 S N -0.145 115.585 115.700 0.050 0.000 3.527 164 S HA -0.112 4.358 4.470 0.000 0.000 0.190 164 S C 1.156 175.719 174.600 -0.061 0.000 0.886 164 S CA 0.102 58.298 58.200 -0.006 0.000 1.270 164 S CB -0.639 62.551 63.200 -0.017 0.000 1.507 164 S HN 0.339 nan 8.310 nan 0.000 0.517 165 N N 1.636 120.298 118.700 -0.063 0.000 2.324 165 N HA 0.269 5.009 4.740 0.000 0.000 0.192 165 N C 1.456 176.964 175.510 -0.002 0.000 1.046 165 N CA 1.759 54.773 53.050 -0.060 0.000 0.898 165 N CB -0.041 38.368 38.487 -0.129 0.000 1.079 165 N HN 0.774 nan 8.380 nan 0.000 0.456 166 I N -4.365 116.215 120.570 0.018 0.000 2.777 166 I HA 0.326 4.496 4.170 0.000 0.000 0.284 166 I C -0.292 175.848 176.117 0.038 0.000 0.928 166 I CA -0.408 60.908 61.300 0.027 0.000 2.091 166 I CB 0.546 38.562 38.000 0.026 0.000 1.840 166 I HN -0.267 nan 8.210 nan 0.000 0.403 171 E N 0.899 121.141 120.200 0.070 0.000 2.587 171 E HA 0.767 5.117 4.350 0.000 0.000 0.115 171 E C -0.821 175.805 176.600 0.043 0.000 1.219 171 E CA 0.466 56.902 56.400 0.061 0.000 0.816 171 E CB 1.434 31.162 29.700 0.046 0.000 2.119 171 E HN 0.223 nan 8.360 nan 0.000 0.503 172 S N -1.082 114.633 115.700 0.025 0.000 2.656 172 S HA 0.463 4.933 4.470 0.000 0.000 0.265 172 S C -2.765 171.834 174.600 -0.002 0.000 1.132 172 S CA -1.077 57.129 58.200 0.011 0.000 0.819 172 S CB 0.607 63.810 63.200 0.006 0.000 1.119 172 S HN 0.353 nan 8.310 nan 0.000 0.476 173 P HA 0.313 nan 4.420 nan 0.000 0.252 173 P C -0.327 176.957 177.300 -0.028 0.000 1.635 173 P CA 0.019 63.107 63.100 -0.020 0.000 1.206 173 P CB -0.851 30.834 31.700 -0.024 0.000 1.911 174 V N -0.659 119.241 119.914 -0.024 0.000 2.823 174 V HA 0.483 4.603 4.120 0.000 0.000 0.312 174 V C 0.230 176.306 176.094 -0.031 0.000 1.072 174 V CA -0.842 61.440 62.300 -0.030 0.000 0.937 174 V CB 1.556 33.362 31.823 -0.029 0.000 1.013 174 V HN 0.116 nan 8.190 nan 0.000 0.430 175 T N 2.963 117.495 114.554 -0.038 0.000 2.771 175 T HA 0.211 4.561 4.350 0.000 0.000 0.277 175 T C 0.356 175.027 174.700 -0.048 0.000 0.919 175 T CA 0.579 62.650 62.100 -0.048 0.000 1.163 175 T CB -0.495 68.339 68.868 -0.057 0.000 0.876 175 T HN 0.900 nan 8.240 nan 0.000 0.545 176 T N 5.271 119.798 114.554 -0.045 0.000 2.749 176 T HA 0.477 4.827 4.350 0.000 0.000 0.287 176 T C 0.324 174.988 174.700 -0.060 0.000 0.970 176 T CA -0.479 61.598 62.100 -0.039 0.000 0.980 176 T CB 0.571 69.426 68.868 -0.022 0.000 0.924 176 T HN 0.438 nan 8.240 nan 0.000 0.456 177 I N 3.529 124.062 120.570 -0.062 0.000 2.377 177 I HA 0.424 4.594 4.170 0.000 0.000 0.293 177 I C -0.548 175.626 176.117 0.096 0.000 0.987 177 I CA -0.882 60.348 61.300 -0.117 0.000 1.185 177 I CB 1.684 39.505 38.000 -0.298 0.000 1.341 177 I HN 0.260 nan 8.210 nan 0.000 0.455 178 V N 6.083 126.106 119.914 0.181 0.000 2.376 178 V HA 0.590 4.710 4.120 0.000 0.000 0.287 178 V C 0.468 176.814 176.094 0.419 0.000 1.015 178 V CA -0.367 62.078 62.300 0.240 0.000 0.834 178 V CB 1.233 33.125 31.823 0.115 0.000 1.001 178 V HN 0.914 nan 8.190 nan 0.000 0.428 179 G N 2.539 111.587 108.800 0.413 0.000 2.932 179 G HA2 0.608 4.568 3.960 0.000 0.000 0.283 179 G HA3 0.608 4.568 3.960 0.000 0.000 0.283 179 G C -1.190 173.679 174.900 -0.052 0.000 1.336 179 G CA -0.723 44.427 45.100 0.084 0.000 1.056 179 G HN 0.417 nan 8.290 nan 0.000 0.522 180 Y N -0.631 119.642 120.300 -0.044 0.000 2.457 180 Y HA 0.210 4.760 4.550 0.000 0.000 0.341 180 Y C 1.073 177.015 175.900 0.070 0.000 1.240 180 Y CA 0.311 58.421 58.100 0.017 0.000 1.437 180 Y CB 0.452 38.893 38.460 -0.032 0.000 1.328 180 Y HN 0.614 nan 8.280 nan 0.000 0.588 181 H N 4.039 123.230 119.070 0.202 0.000 2.848 181 H HA 0.089 4.645 4.556 0.000 0.000 0.341 181 H C -1.750 173.655 175.328 0.127 0.000 1.060 181 H CA -1.516 54.619 56.048 0.146 0.000 1.444 181 H CB 1.019 30.854 29.762 0.122 0.000 1.446 181 H HN 0.341 nan 8.280 nan 0.000 0.583 182 P HA -0.126 nan 4.420 nan 0.000 0.227 182 P C -0.277 177.100 177.300 0.128 0.000 1.145 182 P CA 1.711 64.791 63.100 -0.032 0.000 0.769 182 P CB 0.359 31.996 31.700 -0.104 0.000 0.769 183 A N -2.104 120.953 122.820 0.396 0.000 2.605 183 A HA 0.612 4.933 4.320 0.000 0.000 0.292 183 A C 0.726 178.425 177.584 0.191 0.000 1.055 183 A CA -0.147 52.063 52.037 0.288 0.000 0.969 183 A CB -0.217 18.958 19.000 0.291 0.000 1.236 183 A HN 0.144 nan 8.150 nan 0.000 0.534 184 A N 1.432 124.371 122.820 0.199 0.000 2.445 184 A HA 0.517 4.837 4.320 0.000 0.000 0.242 184 A C 1.044 178.648 177.584 0.034 0.000 1.075 184 A CA -0.397 51.712 52.037 0.119 0.000 0.777 184 A CB 0.157 19.271 19.000 0.191 0.000 1.013 184 A HN 0.689 nan 8.150 nan 0.000 0.493 191 K N 2.135 122.392 120.400 -0.239 0.000 2.612 191 K HA 0.070 4.390 4.320 0.000 0.000 0.199 191 K C -1.060 175.429 176.600 -0.185 0.000 1.520 191 K CA -0.114 55.995 56.287 -0.298 0.000 1.039 191 K CB 0.494 32.908 32.500 -0.144 0.000 1.286 191 K HN 0.219 nan 8.250 nan 0.000 0.622 192 D N 3.048 123.362 120.400 -0.144 0.000 2.385 192 D HA 0.004 4.644 4.640 0.000 0.000 0.260 192 D C 0.000 176.241 176.300 -0.100 0.000 1.326 192 D CA 0.496 54.438 54.000 -0.097 0.000 1.023 192 D CB 0.301 41.058 40.800 -0.071 0.000 1.083 192 D HN 0.188 nan 8.370 nan 0.000 0.517 193 R N 0.343 120.783 120.500 -0.100 0.000 2.888 193 R HA 0.311 4.651 4.340 0.000 0.000 0.266 193 R C 0.159 176.407 176.300 -0.086 0.000 1.020 193 R CA -0.650 55.382 56.100 -0.114 0.000 0.963 193 R CB 1.316 31.515 30.300 -0.168 0.000 1.197 193 R HN -0.026 nan 8.270 nan 0.000 0.481 194 S N 1.118 116.813 115.700 -0.009 0.000 2.593 194 S HA 0.172 4.642 4.470 0.000 0.000 0.217 194 S C -0.293 174.449 174.600 0.236 0.000 0.966 194 S CA -0.124 58.138 58.200 0.103 0.000 0.914 194 S CB -0.157 63.113 63.200 0.117 0.000 0.776 194 S HN 0.284 nan 8.310 nan 0.000 0.523 195 F N 2.537 122.381 119.950 -0.177 0.000 2.495 195 F HA 0.336 4.863 4.527 0.000 0.000 0.365 195 F C 1.430 176.915 175.800 -0.525 0.000 1.090 195 F CA -0.812 56.949 58.000 -0.399 0.000 1.235 195 F CB -0.067 38.656 39.000 -0.462 0.000 1.119 195 F HN 0.048 nan 8.300 nan 0.000 0.562 196 E N 0.721 120.630 120.200 -0.484 0.000 4.070 196 E HA -0.225 4.126 4.350 0.000 0.000 0.327 196 E C 1.054 177.394 176.600 -0.433 0.000 0.569 196 E CA 1.336 57.392 56.400 -0.574 0.000 2.020 196 E CB -1.428 27.970 29.700 -0.504 0.000 1.826 196 E HN 0.701 nan 8.360 nan 0.000 0.537 197 I N -1.068 119.372 120.570 -0.216 0.000 4.032 197 I HA 0.207 4.377 4.170 0.000 0.000 0.313 197 I C 2.172 178.266 176.117 -0.038 0.000 1.272 197 I CA 0.484 61.722 61.300 -0.102 0.000 1.307 197 I CB 0.042 38.001 38.000 -0.068 0.000 1.155 197 I HN 0.077 nan 8.210 nan 0.000 0.431 198 I N -1.339 119.190 120.570 -0.068 0.000 3.226 198 I HA 0.136 4.307 4.170 0.000 0.000 0.277 198 I C 2.059 178.131 176.117 -0.076 0.000 1.243 198 I CA 0.513 61.773 61.300 -0.067 0.000 1.459 198 I CB -0.874 37.072 38.000 -0.090 0.000 1.093 198 I HN 0.156 nan 8.210 nan 0.000 0.453 199 N N 2.181 120.831 118.700 -0.085 0.000 2.049 199 N HA -0.202 4.538 4.740 0.000 0.000 0.198 199 N C 1.861 177.412 175.510 0.068 0.000 1.030 199 N CA 2.203 55.251 53.050 -0.004 0.000 0.870 199 N CB -0.204 38.358 38.487 0.125 0.000 1.045 199 N HN 0.354 nan 8.380 nan 0.000 0.434 200 V N 1.643 121.636 119.914 0.131 0.000 2.515 200 V HA -0.165 3.955 4.120 0.000 0.000 0.250 200 V C 2.360 178.475 176.094 0.035 0.000 1.058 200 V CA 0.954 63.315 62.300 0.101 0.000 1.064 200 V CB -0.292 31.622 31.823 0.151 0.000 0.675 200 V HN 0.263 nan 8.190 nan 0.000 0.461 201 L N -1.011 120.222 121.223 0.017 0.000 2.056 201 L HA -0.136 4.204 4.340 0.000 0.000 0.207 201 L C 2.357 179.216 176.870 -0.019 0.000 1.078 201 L CA 1.383 56.221 54.840 -0.004 0.000 0.749 201 L CB -0.632 41.420 42.059 -0.012 0.000 0.901 201 L HN 0.256 nan 8.230 nan 0.000 0.433 202 L N -0.549 120.653 121.223 -0.034 0.000 2.046 202 L HA -0.176 4.164 4.340 0.000 0.000 0.208 202 L C 2.826 179.677 176.870 -0.032 0.000 1.077 202 L CA 1.112 55.925 54.840 -0.045 0.000 0.747 202 L CB -0.608 41.408 42.059 -0.071 0.000 0.896 202 L HN 0.290 nan 8.230 nan 0.000 0.432 203 E N 0.259 120.446 120.200 -0.022 0.000 2.023 203 E HA -0.277 4.073 4.350 0.000 0.000 0.196 203 E C 2.263 178.849 176.600 -0.023 0.000 1.003 203 E CA 1.313 57.699 56.400 -0.023 0.000 0.809 203 E CB -0.523 29.166 29.700 -0.019 0.000 0.755 203 E HN 0.332 nan 8.360 nan 0.000 0.449 204 L N 1.975 123.189 121.223 -0.015 0.000 2.051 204 L HA -0.214 4.126 4.340 0.000 0.000 0.214 204 L C 1.463 178.323 176.870 -0.018 0.000 1.076 204 L CA 1.627 56.458 54.840 -0.014 0.000 0.758 204 L CB -0.301 41.753 42.059 -0.007 0.000 0.890 204 L HN 0.023 nan 8.230 nan 0.000 0.433 205 D N 0.040 120.428 120.400 -0.020 0.000 2.387 205 D HA -0.082 4.558 4.640 0.000 0.000 0.257 205 D C 0.491 176.776 176.300 -0.024 0.000 1.198 205 D CA 0.812 54.799 54.000 -0.022 0.000 0.945 205 D CB -0.184 40.601 40.800 -0.025 0.000 0.907 205 D HN 0.696 nan 8.370 nan 0.000 0.518 206 N N -1.619 117.066 118.700 -0.025 0.000 2.454 206 N HA -0.087 4.653 4.740 0.000 0.000 0.321 206 N C 0.224 175.717 175.510 -0.028 0.000 0.690 206 N CA 0.001 53.035 53.050 -0.027 0.000 0.556 206 N CB 0.802 39.271 38.487 -0.030 0.000 2.430 206 N HN -0.099 nan 8.380 nan 0.000 1.189 207 K N 1.118 121.500 120.400 -0.031 0.000 2.258 207 K HA 0.776 5.096 4.320 0.000 0.000 0.236 207 K C -0.433 176.144 176.600 -0.038 0.000 1.008 207 K CA -0.553 55.712 56.287 -0.037 0.000 0.869 207 K CB 2.210 34.685 32.500 -0.042 0.000 1.171 207 K HN 0.252 nan 8.250 nan 0.000 0.447 208 A N 2.891 125.684 122.820 -0.045 0.000 2.477 208 A HA 0.280 4.600 4.320 0.000 0.000 0.246 208 A C -1.969 175.574 177.584 -0.068 0.000 1.078 208 A CA -0.843 51.163 52.037 -0.051 0.000 0.770 208 A CB -0.583 18.383 19.000 -0.055 0.000 1.011 208 A HN 0.337 nan 8.150 nan 0.000 0.494 209 P HA 0.201 nan 4.420 nan 0.000 0.272 209 P C -0.523 176.677 177.300 -0.166 0.000 1.240 209 P CA -0.205 62.848 63.100 -0.078 0.000 0.791 209 P CB 0.560 32.239 31.700 -0.036 0.000 0.978 210 I N 1.978 122.377 120.570 -0.285 0.000 2.395 210 I HA 0.120 4.290 4.170 0.000 0.000 0.289 210 I C 0.991 176.784 176.117 -0.540 0.000 1.023 210 I CA -0.343 60.605 61.300 -0.586 0.000 1.350 210 I CB -0.265 36.996 38.000 -1.232 0.000 1.409 210 I HN 0.355 nan 8.210 nan 0.000 0.507 211 N N 5.883 124.354 118.700 -0.380 0.000 2.719 211 N HA 0.075 4.815 4.740 0.000 0.000 0.243 211 N C 0.537 175.968 175.510 -0.133 0.000 1.104 211 N CA -0.291 52.656 53.050 -0.172 0.000 0.981 211 N CB 0.077 38.519 38.487 -0.076 0.000 1.290 211 N HN 0.429 nan 8.380 nan 0.000 0.513 212 W N 2.195 123.524 121.300 0.049 0.000 2.468 212 W HA -0.016 4.645 4.660 0.000 0.000 0.262 212 W C 1.942 178.514 176.519 0.088 0.000 1.241 212 W CA 0.434 57.816 57.345 0.062 0.000 1.232 212 W CB -0.026 29.464 29.460 0.051 0.000 1.124 212 W HN 0.602 nan 8.180 nan 0.000 0.597 213 A N -0.164 122.859 122.820 0.338 0.000 2.168 213 A HA -0.167 4.153 4.320 0.000 0.000 0.215 213 A C 1.823 179.603 177.584 0.327 0.000 1.152 213 A CA 0.942 53.254 52.037 0.458 0.000 0.716 213 A CB -0.458 18.803 19.000 0.434 0.000 0.794 213 A HN 0.410 nan 8.150 nan 0.000 0.465 214 Q N -0.669 119.207 119.800 0.126 0.000 2.224 214 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 214 Q C 2.051 177.988 176.000 -0.106 0.000 0.970 214 Q CA 1.002 56.827 55.803 0.036 0.000 0.865 214 Q CB -0.308 28.413 28.738 -0.028 0.000 0.922 214 Q HN 0.698 nan 8.270 nan 0.000 0.445 215 G N 0.131 108.726 108.800 -0.341 0.000 2.443 215 G HA2 -0.154 3.807 3.960 0.000 0.000 0.219 215 G HA3 -0.154 3.807 3.960 0.000 0.000 0.219 215 G C 0.095 174.421 174.900 -0.957 0.000 1.131 215 G CA -0.092 44.418 45.100 -0.982 0.000 0.775 215 G HN 0.121 nan 8.290 nan 0.000 0.547 216 F N 0.949 120.698 119.950 -0.335 0.000 2.578 216 F HA 0.319 4.846 4.527 0.000 0.000 0.381 216 F C 0.771 176.336 175.800 -0.392 0.000 1.069 216 F CA -0.502 57.303 58.000 -0.324 0.000 1.231 216 F CB 0.458 39.211 39.000 -0.412 0.000 1.086 216 F HN -0.135 nan 8.300 nan 0.000 0.564 217 I N 4.399 124.866 120.570 -0.172 0.000 2.385 217 I HA 0.278 4.448 4.170 0.000 0.000 0.294 217 I C -0.463 175.520 176.117 -0.224 0.000 0.988 217 I CA -0.574 60.657 61.300 -0.114 0.000 1.265 217 I CB 0.880 38.853 38.000 -0.045 0.000 1.388 217 I HN 0.456 nan 8.210 nan 0.000 0.480 218 Y N 0.000 120.349 120.300 0.081 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 218 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 218 Y CB 0.000 38.491 38.460 0.051 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758