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 1n36_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 R N -0.548 119.953 120.500 0.002 0.000 2.254 3 R HA 0.156 4.496 4.340 0.000 0.000 0.195 3 R C 1.897 178.197 176.300 -0.001 0.000 0.957 3 R CA 0.667 56.767 56.100 0.001 0.000 1.024 3 R CB 0.060 30.360 30.300 0.000 0.000 0.952 3 R HN 0.376 nan 8.270 nan 0.000 0.484 4 R N 0.382 120.882 120.500 -0.001 0.000 2.098 4 R HA 0.170 4.510 4.340 0.000 0.000 0.203 4 R C 0.110 176.409 176.300 -0.002 0.000 1.166 4 R CA 0.539 56.637 56.100 -0.002 0.000 1.090 4 R CB 0.272 30.570 30.300 -0.003 0.000 0.992 4 R HN -0.015 nan 8.270 nan 0.000 0.477 5 R N 1.292 121.791 120.500 -0.002 0.000 2.480 5 R HA 0.220 4.560 4.340 0.000 0.000 0.306 5 R C 0.774 177.074 176.300 0.000 0.000 0.958 5 R CA -0.392 55.707 56.100 -0.001 0.000 0.861 5 R CB 1.274 31.573 30.300 -0.002 0.000 1.171 5 R HN 0.045 nan 8.270 nan 0.000 0.445 6 R N 3.653 124.153 120.500 0.001 0.000 2.438 6 R HA -0.142 4.198 4.340 0.000 0.000 0.227 6 R C 0.194 176.496 176.300 0.003 0.000 1.153 6 R CA 1.400 57.502 56.100 0.003 0.000 1.059 6 R CB -0.526 29.776 30.300 0.003 0.000 0.831 6 R HN 0.814 nan 8.270 nan 0.000 0.487 7 A N 0.363 123.184 122.820 0.001 0.000 5.865 7 A HA -0.243 4.077 4.320 0.000 0.000 0.441 7 A C -0.491 177.093 177.584 0.000 0.000 1.559 7 A CA 0.922 52.959 52.037 0.000 0.000 0.547 7 A CB -0.843 18.157 19.000 -0.000 0.000 2.441 7 A HN 0.742 nan 8.150 nan 0.000 0.448 8 E N -0.816 119.383 120.200 -0.001 0.000 2.308 8 E HA 0.583 4.933 4.350 0.000 0.000 0.275 8 E C -0.252 176.346 176.600 -0.003 0.000 0.890 8 E CA -0.658 55.742 56.400 -0.001 0.000 0.754 8 E CB 1.631 31.330 29.700 -0.002 0.000 1.207 8 E HN 1.998 nan 8.360 nan 0.000 0.426 9 V N 0.741 120.654 119.914 -0.003 0.000 2.673 9 V HA 0.246 4.366 4.120 0.000 0.000 0.303 9 V C 0.243 176.334 176.094 -0.006 0.000 1.046 9 V CA -0.462 61.835 62.300 -0.005 0.000 1.126 9 V CB 0.003 31.823 31.823 -0.004 0.000 0.934 9 V HN 0.637 nan 8.190 nan 0.000 0.487 10 R N 3.402 123.897 120.500 -0.008 0.000 2.390 10 R HA 0.397 4.737 4.340 0.000 0.000 0.291 10 R C -0.309 175.987 176.300 -0.008 0.000 1.070 10 R CA -0.481 55.614 56.100 -0.008 0.000 1.014 10 R CB 0.712 31.006 30.300 -0.010 0.000 1.007 10 R HN 0.771 nan 8.270 nan 0.000 0.466 11 Q N 2.320 122.116 119.800 -0.006 0.000 2.297 11 Q HA 0.527 4.867 4.340 0.000 0.000 0.268 11 Q C -0.682 175.315 176.000 -0.006 0.000 1.045 11 Q CA -0.879 54.920 55.803 -0.006 0.000 0.861 11 Q CB 1.903 30.639 28.738 -0.004 0.000 1.344 11 Q HN 0.284 nan 8.270 nan 0.000 0.452 12 L N -0.703 120.517 121.223 -0.006 0.000 2.250 12 L HA 0.478 4.818 4.340 0.000 0.000 0.252 12 L C -0.005 176.865 176.870 0.000 0.000 1.054 12 L CA -1.150 53.688 54.840 -0.004 0.000 0.856 12 L CB 0.139 42.193 42.059 -0.007 0.000 1.443 12 L HN 0.287 nan 8.230 nan 0.000 0.427 13 Q N 1.809 121.613 119.800 0.006 0.000 2.354 13 Q HA 0.301 4.641 4.340 0.000 0.000 0.244 13 Q C -2.324 173.687 176.000 0.018 0.000 0.969 13 Q CA -1.510 54.301 55.803 0.013 0.000 0.885 13 Q CB 0.406 29.156 28.738 0.020 0.000 1.241 13 Q HN 0.377 nan 8.270 nan 0.000 0.461 14 P HA -0.023 nan 4.420 nan 0.000 0.280 14 P C -0.360 176.972 177.300 0.054 0.000 1.386 14 P CA -0.343 62.775 63.100 0.029 0.000 0.899 14 P CB 0.152 31.865 31.700 0.022 0.000 1.098 15 D N 3.954 124.396 120.400 0.071 0.000 3.968 15 D HA -0.192 4.448 4.640 0.000 0.000 0.171 15 D C 1.041 177.415 176.300 0.123 0.000 1.016 15 D CA 0.357 54.435 54.000 0.130 0.000 0.663 15 D CB 0.633 41.529 40.800 0.159 0.000 1.137 15 D HN 0.183 nan 8.370 nan 0.000 0.571 16 L N 3.617 124.933 121.223 0.154 0.000 2.721 16 L HA -0.035 4.305 4.340 0.000 0.000 0.241 16 L C 1.190 178.092 176.870 0.053 0.000 1.168 16 L CA 0.399 55.304 54.840 0.109 0.000 0.866 16 L CB -1.389 40.757 42.059 0.144 0.000 0.996 16 L HN 0.342 nan 8.230 nan 0.000 0.451 17 V N -2.685 117.253 119.914 0.040 0.000 6.561 17 V HA 0.077 4.197 4.120 0.000 0.000 0.157 17 V C 1.592 177.739 176.094 0.088 0.000 1.389 17 V CA -0.501 61.780 62.300 -0.032 0.000 1.058 17 V CB -0.545 31.123 31.823 -0.259 0.000 2.168 17 V HN -0.108 nan 8.190 nan 0.000 0.310 18 Y N 2.070 122.343 120.300 -0.045 0.000 2.264 18 Y HA -0.111 4.439 4.550 0.000 0.000 0.282 18 Y C 1.882 177.772 175.900 -0.016 0.000 1.204 18 Y CA 1.939 60.032 58.100 -0.013 0.000 1.228 18 Y CB -0.780 37.699 38.460 0.030 0.000 0.971 18 Y HN 0.810 nan 8.280 nan 0.000 0.538 19 G N -0.016 108.864 108.800 0.133 0.000 2.142 19 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 19 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 19 G C -0.463 174.471 174.900 0.057 0.000 1.015 19 G CA 0.243 45.383 45.100 0.066 0.000 0.716 19 G HN 0.490 nan 8.290 nan 0.000 0.508 20 D N -1.505 118.937 120.400 0.069 0.000 2.419 20 D HA 0.679 5.319 4.640 0.000 0.000 0.234 20 D C 1.330 177.621 176.300 -0.015 0.000 1.014 20 D CA 0.087 54.092 54.000 0.009 0.000 0.919 20 D CB 2.060 42.841 40.800 -0.030 0.000 1.366 20 D HN 0.596 nan 8.370 nan 0.000 0.490 21 V N 1.472 121.363 119.914 -0.038 0.000 3.048 21 V HA 0.117 4.237 4.120 0.000 0.000 0.241 21 V C 2.039 178.096 176.094 -0.063 0.000 1.129 21 V CA 0.819 63.098 62.300 -0.035 0.000 1.128 21 V CB -0.897 30.915 31.823 -0.019 0.000 0.849 21 V HN 0.601 nan 8.190 nan 0.000 0.475 22 L N 2.357 123.527 121.223 -0.089 0.000 2.129 22 L HA -0.064 4.276 4.340 0.000 0.000 0.212 22 L C 2.442 179.247 176.870 -0.108 0.000 1.087 22 L CA 2.731 57.519 54.840 -0.088 0.000 0.757 22 L CB -1.899 40.091 42.059 -0.115 0.000 0.896 22 L HN 0.375 nan 8.230 nan 0.000 0.434 23 V N -3.507 116.269 119.914 -0.230 0.000 2.548 23 V HA -0.134 3.986 4.120 0.000 0.000 0.249 23 V C 2.305 178.311 176.094 -0.147 0.000 1.055 23 V CA 1.745 63.871 62.300 -0.290 0.000 1.065 23 V CB -1.810 29.727 31.823 -0.475 0.000 0.681 23 V HN 0.552 nan 8.190 nan 0.000 0.462 24 T N 1.601 116.101 114.554 -0.090 0.000 2.653 24 T HA -0.234 4.116 4.350 0.000 0.000 0.268 24 T C 2.208 176.881 174.700 -0.045 0.000 1.035 24 T CA 2.507 64.578 62.100 -0.049 0.000 1.154 24 T CB -0.750 68.106 68.868 -0.020 0.000 0.862 24 T HN 0.808 nan 8.240 nan 0.000 0.441 25 A N 1.290 124.100 122.820 -0.017 0.000 1.859 25 A HA -0.124 4.196 4.320 0.000 0.000 0.217 25 A C 2.030 179.631 177.584 0.029 0.000 1.198 25 A CA 1.945 53.985 52.037 0.006 0.000 0.629 25 A CB -1.214 17.804 19.000 0.031 0.000 0.830 25 A HN 0.459 nan 8.150 nan 0.000 0.446 26 F N 0.893 120.813 119.950 -0.049 0.000 2.043 26 F HA -0.223 4.304 4.527 0.000 0.000 0.297 26 F C 2.001 177.731 175.800 -0.116 0.000 1.121 26 F CA 2.087 60.068 58.000 -0.032 0.000 1.199 26 F CB -0.432 38.619 39.000 0.085 0.000 0.968 26 F HN 0.210 nan 8.300 nan 0.000 0.478 27 I N 0.504 121.005 120.570 -0.115 0.000 2.479 27 I HA -0.357 3.813 4.170 0.000 0.000 0.258 27 I C 1.409 177.417 176.117 -0.182 0.000 1.165 27 I CA 1.331 62.519 61.300 -0.185 0.000 1.422 27 I CB -0.679 37.216 38.000 -0.175 0.000 1.087 27 I HN 0.307 nan 8.210 nan 0.000 0.441 28 N N 0.145 118.753 118.700 -0.154 0.000 2.282 28 N HA 0.016 4.756 4.740 0.000 0.000 0.185 28 N C 1.367 176.784 175.510 -0.153 0.000 1.099 28 N CA 0.311 53.286 53.050 -0.126 0.000 0.878 28 N CB 0.262 38.701 38.487 -0.079 0.000 0.993 28 N HN 0.247 nan 8.380 nan 0.000 0.481 29 K N 0.580 120.844 120.400 -0.227 0.000 2.444 29 K HA 0.189 4.509 4.320 0.000 0.000 0.193 29 K C 1.035 177.450 176.600 -0.307 0.000 1.024 29 K CA 0.151 56.294 56.287 -0.240 0.000 1.077 29 K CB 0.515 32.875 32.500 -0.233 0.000 0.833 29 K HN 0.135 nan 8.250 nan 0.000 0.517 30 I N -0.155 120.209 120.570 -0.343 0.000 3.790 30 I HA 0.055 4.225 4.170 0.000 0.000 0.305 30 I C 0.886 176.905 176.117 -0.164 0.000 1.253 30 I CA 0.015 61.150 61.300 -0.274 0.000 1.355 30 I CB 0.018 37.840 38.000 -0.296 0.000 1.137 30 I HN 0.062 nan 8.210 nan 0.000 0.435 31 M N 3.548 123.055 119.600 -0.154 0.000 2.255 31 M HA -0.013 4.467 4.480 0.000 0.000 0.356 31 M C 0.034 176.282 176.300 -0.087 0.000 1.338 31 M CA 1.035 56.273 55.300 -0.104 0.000 0.962 31 M CB -0.504 32.040 32.600 -0.095 0.000 1.877 31 M HN 0.332 nan 8.290 nan 0.000 0.463 32 R N 3.120 123.580 120.500 -0.067 0.000 2.605 32 R HA 0.473 4.813 4.340 0.000 0.000 0.291 32 R C -0.595 175.681 176.300 -0.041 0.000 1.226 32 R CA -0.416 55.652 56.100 -0.054 0.000 0.981 32 R CB 0.671 30.939 30.300 -0.054 0.000 1.215 32 R HN 0.713 nan 8.270 nan 0.000 0.428 33 D N 1.088 121.466 120.400 -0.036 0.000 2.183 33 D HA -0.123 4.517 4.640 0.000 0.000 0.166 33 D C 0.920 177.203 176.300 -0.027 0.000 0.927 33 D CA 2.287 56.270 54.000 -0.029 0.000 0.984 33 D CB -1.051 39.734 40.800 -0.025 0.000 1.093 33 D HN 0.999 nan 8.370 nan 0.000 0.521 34 G N -0.125 108.655 108.800 -0.032 0.000 2.428 34 G HA2 -0.242 3.718 3.960 0.000 0.000 0.199 34 G HA3 -0.242 3.718 3.960 0.000 0.000 0.199 34 G C 0.221 175.102 174.900 -0.031 0.000 1.005 34 G CA 0.098 45.180 45.100 -0.030 0.000 0.671 34 G HN 0.320 nan 8.290 nan 0.000 0.485 35 K N 2.080 122.462 120.400 -0.031 0.000 3.256 35 K HA 0.147 4.467 4.320 0.000 0.000 0.285 35 K C 1.858 178.434 176.600 -0.041 0.000 1.086 35 K CA 0.700 56.969 56.287 -0.031 0.000 1.125 35 K CB 0.007 32.491 32.500 -0.026 0.000 1.292 35 K HN 0.668 nan 8.250 nan 0.000 0.312 36 K N 0.171 120.543 120.400 -0.046 0.000 2.442 36 K HA -0.228 4.092 4.320 0.000 0.000 0.198 36 K C 1.230 177.792 176.600 -0.063 0.000 1.044 36 K CA 1.318 57.568 56.287 -0.062 0.000 0.948 36 K CB -0.088 32.376 32.500 -0.061 0.000 0.762 36 K HN 0.356 nan 8.250 nan 0.000 0.472 37 N N 1.525 120.198 118.700 -0.044 0.000 2.000 37 N HA -0.224 4.516 4.740 0.000 0.000 0.198 37 N C 2.186 177.670 175.510 -0.044 0.000 1.057 37 N CA 1.946 54.975 53.050 -0.035 0.000 0.858 37 N CB -0.198 38.278 38.487 -0.019 0.000 1.057 37 N HN 0.404 nan 8.380 nan 0.000 0.423 38 L N -0.265 120.937 121.223 -0.035 0.000 1.989 38 L HA -0.040 4.300 4.340 0.000 0.000 0.211 38 L C 2.436 179.279 176.870 -0.046 0.000 1.071 38 L CA 1.868 56.690 54.840 -0.030 0.000 0.749 38 L CB -0.882 41.165 42.059 -0.020 0.000 0.890 38 L HN 0.140 nan 8.230 nan 0.000 0.431 39 A N 0.491 123.275 122.820 -0.059 0.000 1.986 39 A HA -0.153 4.167 4.320 0.000 0.000 0.220 39 A C 2.549 180.063 177.584 -0.117 0.000 1.171 39 A CA 2.045 54.038 52.037 -0.073 0.000 0.640 39 A CB -1.048 17.898 19.000 -0.090 0.000 0.811 39 A HN 0.747 nan 8.150 nan 0.000 0.451 40 A N 0.431 123.150 122.820 -0.168 0.000 1.852 40 A HA -0.272 4.048 4.320 0.000 0.000 0.217 40 A C 2.221 179.494 177.584 -0.519 0.000 1.215 40 A CA 2.076 53.900 52.037 -0.356 0.000 0.641 40 A CB -0.648 18.205 19.000 -0.245 0.000 0.838 40 A HN 0.615 nan 8.150 nan 0.000 0.450 41 R N -0.393 119.969 120.500 -0.229 0.000 2.088 41 R HA -0.073 4.267 4.340 0.000 0.000 0.232 41 R C 2.049 178.367 176.300 0.030 0.000 1.136 41 R CA 1.631 57.705 56.100 -0.044 0.000 0.926 41 R CB -0.862 29.458 30.300 0.034 0.000 0.837 41 R HN 0.574 nan 8.270 nan 0.000 0.429 42 I N 0.455 121.038 120.570 0.022 0.000 2.346 42 I HA -0.444 3.726 4.170 0.000 0.000 0.240 42 I C 2.339 178.548 176.117 0.153 0.000 0.970 42 I CA 2.078 63.418 61.300 0.065 0.000 1.269 42 I CB -0.544 37.476 38.000 0.035 0.000 0.971 42 I HN 0.161 nan 8.210 nan 0.000 0.412 43 F N 0.985 120.964 119.950 0.048 0.000 2.022 43 F HA -0.215 4.312 4.527 0.000 0.000 0.293 43 F C 2.553 178.518 175.800 0.274 0.000 1.142 43 F CA 1.349 59.472 58.000 0.205 0.000 1.177 43 F CB -1.156 38.000 39.000 0.259 0.000 0.982 43 F HN -0.014 nan 8.300 nan 0.000 0.473 44 Y N 0.686 121.023 120.300 0.061 0.000 2.108 44 Y HA -0.428 4.122 4.550 0.000 0.000 0.274 44 Y C 2.458 178.282 175.900 -0.127 0.000 1.229 44 Y CA 0.993 59.050 58.100 -0.071 0.000 1.129 44 Y CB -0.695 37.831 38.460 0.109 0.000 0.946 44 Y HN 0.215 nan 8.280 nan 0.000 0.509 45 D N -0.032 120.442 120.400 0.123 0.000 2.097 45 D HA -0.108 4.532 4.640 0.000 0.000 0.197 45 D C 2.084 178.377 176.300 -0.012 0.000 0.984 45 D CA 1.211 55.242 54.000 0.052 0.000 0.826 45 D CB -0.571 40.266 40.800 0.061 0.000 0.973 45 D HN 0.301 nan 8.370 nan 0.000 0.460 46 A N -0.007 122.794 122.820 -0.032 0.000 2.292 46 A HA -0.094 4.226 4.320 0.000 0.000 0.209 46 A C 1.976 179.487 177.584 -0.121 0.000 1.209 46 A CA 0.637 52.646 52.037 -0.047 0.000 0.746 46 A CB -0.736 18.265 19.000 0.002 0.000 0.764 46 A HN 0.301 nan 8.150 nan 0.000 0.492 47 C N -1.518 117.689 119.300 -0.156 0.000 2.508 47 C HA 0.158 4.618 4.460 0.000 0.000 0.303 47 C C 1.727 176.687 174.990 -0.050 0.000 1.496 47 C CA 0.167 59.095 59.018 -0.149 0.000 2.041 47 C CB -0.576 27.035 27.740 -0.214 0.000 2.011 47 C HN 0.537 nan 8.230 nan 0.000 0.655 48 K N 1.397 121.780 120.400 -0.027 0.000 2.878 48 K HA 0.219 4.539 4.320 0.000 0.000 0.242 48 K C -0.296 176.300 176.600 -0.006 0.000 0.985 48 K CA 0.675 56.959 56.287 -0.004 0.000 1.168 48 K CB -0.414 32.092 32.500 0.010 0.000 0.993 48 K HN 0.593 nan 8.250 nan 0.000 0.476 49 I N 0.601 121.161 120.570 -0.017 0.000 2.831 49 I HA 0.162 4.332 4.170 0.000 0.000 0.326 49 I C 0.033 176.135 176.117 -0.026 0.000 1.449 49 I CA 0.122 61.411 61.300 -0.018 0.000 0.809 49 I CB 0.612 38.604 38.000 -0.014 0.000 2.112 49 I HN 0.136 nan 8.210 nan 0.000 0.584 50 I N 0.591 121.150 120.570 -0.019 0.000 3.578 50 I HA -0.070 4.100 4.170 0.000 0.000 0.394 50 I C 0.174 176.288 176.117 -0.005 0.000 0.857 50 I CA 0.447 61.738 61.300 -0.015 0.000 1.092 50 I CB 0.493 38.483 38.000 -0.015 0.000 3.302 50 I HN 0.193 nan 8.210 nan 0.000 0.927 51 Q N 0.449 120.246 119.800 -0.005 0.000 2.055 51 Q HA 0.356 4.696 4.340 0.000 0.000 0.226 51 Q C 0.342 176.339 176.000 -0.005 0.000 0.805 51 Q CA 0.071 55.873 55.803 -0.002 0.000 1.072 51 Q CB 1.709 30.449 28.738 0.003 0.000 1.219 51 Q HN 0.475 nan 8.270 nan 0.000 0.451 52 E N -0.229 119.965 120.200 -0.009 0.000 2.624 52 E HA 0.130 4.480 4.350 0.000 0.000 0.192 52 E C 0.719 177.309 176.600 -0.016 0.000 0.961 52 E CA 0.188 56.582 56.400 -0.010 0.000 1.632 52 E CB 0.873 30.568 29.700 -0.008 0.000 2.082 52 E HN -0.020 nan 8.360 nan 0.000 1.040 53 K N 0.603 120.991 120.400 -0.021 0.000 2.402 53 K HA 0.154 4.474 4.320 0.000 0.000 0.204 53 K C 0.170 176.754 176.600 -0.027 0.000 1.056 53 K CA 0.652 56.920 56.287 -0.031 0.000 1.069 53 K CB 1.795 34.267 32.500 -0.048 0.000 0.888 53 K HN 0.087 nan 8.250 nan 0.000 0.546 54 T N -4.071 110.473 114.554 -0.017 0.000 2.658 54 T HA 0.366 4.716 4.350 0.000 0.000 0.305 54 T C -0.060 174.637 174.700 -0.005 0.000 1.551 54 T CA -0.771 61.322 62.100 -0.011 0.000 0.985 54 T CB 1.538 70.401 68.868 -0.008 0.000 1.731 54 T HN -0.046 nan 8.240 nan 0.000 0.486 55 G N 0.678 109.478 108.800 -0.001 0.000 4.716 55 G HA2 0.513 4.473 3.960 0.000 0.000 0.282 55 G HA3 0.513 4.473 3.960 0.000 0.000 0.282 55 G C -0.981 173.922 174.900 0.004 0.000 1.173 55 G CA -0.596 44.504 45.100 -0.000 0.000 0.913 55 G HN 0.557 nan 8.290 nan 0.000 0.566 56 Q N 0.954 120.761 119.800 0.012 0.000 2.350 56 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 56 Q C -0.905 175.120 176.000 0.041 0.000 0.951 56 Q CA -0.960 54.855 55.803 0.021 0.000 0.751 56 Q CB 1.386 30.137 28.738 0.023 0.000 1.296 56 Q HN 0.356 nan 8.270 nan 0.000 0.453 57 E N 2.564 122.791 120.200 0.045 0.000 2.652 57 E HA -0.004 4.346 4.350 0.000 0.000 0.255 57 E C -1.876 174.835 176.600 0.185 0.000 0.952 57 E CA -1.080 55.379 56.400 0.099 0.000 0.947 57 E CB -0.279 29.436 29.700 0.025 0.000 0.912 57 E HN 0.313 nan 8.360 nan 0.000 0.489 58 P HA -0.060 nan 4.420 nan 0.000 0.245 58 P C -0.397 177.080 177.300 0.297 0.000 1.670 58 P CA 0.373 63.579 63.100 0.177 0.000 1.146 58 P CB 0.082 31.802 31.700 0.034 0.000 1.954 59 L N 1.463 122.879 121.223 0.321 0.000 2.526 59 L HA 0.202 4.542 4.340 0.000 0.000 0.210 59 L C 2.219 179.207 176.870 0.196 0.000 1.048 59 L CA 0.463 55.522 54.840 0.365 0.000 0.852 59 L CB 0.217 42.445 42.059 0.281 0.000 1.128 59 L HN -0.028 nan 8.230 nan 0.000 0.482 60 K N -0.685 119.799 120.400 0.141 0.000 2.356 60 K HA 0.017 4.337 4.320 0.000 0.000 0.195 60 K C 1.572 178.237 176.600 0.108 0.000 1.037 60 K CA 0.492 56.842 56.287 0.105 0.000 1.014 60 K CB 0.465 33.008 32.500 0.072 0.000 0.815 60 K HN 0.155 nan 8.250 nan 0.000 0.507 61 V N 1.353 121.336 119.914 0.116 0.000 2.216 61 V HA -0.258 3.862 4.120 0.000 0.000 0.242 61 V C 1.958 178.123 176.094 0.119 0.000 1.042 61 V CA 2.035 64.388 62.300 0.089 0.000 0.991 61 V CB -0.789 31.075 31.823 0.068 0.000 0.633 61 V HN 0.295 nan 8.190 nan 0.000 0.449 62 F N 0.688 120.618 119.950 -0.034 0.000 2.032 62 F HA -0.303 4.224 4.527 0.000 0.000 0.297 62 F C 2.542 178.322 175.800 -0.034 0.000 1.125 62 F CA 2.313 60.267 58.000 -0.076 0.000 1.202 62 F CB -0.166 38.774 39.000 -0.099 0.000 0.958 62 F HN 0.032 nan 8.300 nan 0.000 0.491 63 K N -0.157 120.419 120.400 0.294 0.000 1.980 63 K HA -0.372 3.948 4.320 0.000 0.000 0.231 63 K C 1.899 178.576 176.600 0.129 0.000 1.018 63 K CA 2.239 58.626 56.287 0.166 0.000 1.063 63 K CB -0.854 31.709 32.500 0.105 0.000 0.731 63 K HN 0.376 nan 8.250 nan 0.000 0.456 64 Q N 0.781 120.637 119.800 0.094 0.000 2.217 64 Q HA -0.221 4.119 4.340 0.000 0.000 0.209 64 Q C 1.592 177.630 176.000 0.063 0.000 0.988 64 Q CA 2.239 58.083 55.803 0.069 0.000 0.878 64 Q CB -0.299 28.472 28.738 0.055 0.000 0.909 64 Q HN 0.394 nan 8.270 nan 0.000 0.424 65 A N 0.465 123.324 122.820 0.064 0.000 1.832 65 A HA -0.005 4.315 4.320 0.000 0.000 0.214 65 A C 2.319 179.929 177.584 0.043 0.000 1.242 65 A CA 1.153 53.213 52.037 0.038 0.000 0.603 65 A CB -1.108 17.899 19.000 0.011 0.000 0.902 65 A HN 0.247 nan 8.150 nan 0.000 0.455 66 V N 1.866 121.802 119.914 0.037 0.000 2.236 66 V HA -0.414 3.706 4.120 0.000 0.000 0.255 66 V C 2.591 178.747 176.094 0.103 0.000 1.068 66 V CA 2.878 65.206 62.300 0.047 0.000 1.044 66 V CB -1.379 30.496 31.823 0.087 0.000 0.653 66 V HN 0.920 nan 8.190 nan 0.000 0.448 67 E N 0.132 120.403 120.200 0.118 0.000 2.393 67 E HA -0.270 4.080 4.350 0.000 0.000 0.201 67 E C 1.915 178.568 176.600 0.088 0.000 1.025 67 E CA 1.626 58.087 56.400 0.102 0.000 0.856 67 E CB -0.413 29.340 29.700 0.087 0.000 0.771 67 E HN 0.676 nan 8.360 nan 0.000 0.526 68 N N 0.806 119.552 118.700 0.077 0.000 2.305 68 N HA -0.065 4.675 4.740 0.000 0.000 0.179 68 N C 1.661 177.218 175.510 0.079 0.000 1.019 68 N CA 1.046 54.133 53.050 0.063 0.000 0.869 68 N CB 0.217 38.729 38.487 0.042 0.000 1.000 68 N HN 0.131 nan 8.380 nan 0.000 0.431 69 V N 1.858 121.828 119.914 0.093 0.000 3.186 69 V HA -0.102 4.018 4.120 0.000 0.000 0.270 69 V C 0.535 176.790 176.094 0.268 0.000 1.149 69 V CA 1.007 63.392 62.300 0.141 0.000 1.160 69 V CB -0.557 31.358 31.823 0.152 0.000 0.758 69 V HN 0.195 nan 8.190 nan 0.000 0.516 70 K N 2.702 123.220 120.400 0.197 0.000 2.273 70 K HA 0.222 4.542 4.320 0.000 0.000 0.287 70 K C -2.431 174.282 176.600 0.188 0.000 1.089 70 K CA -1.707 54.699 56.287 0.199 0.000 0.909 70 K CB 0.687 33.263 32.500 0.125 0.000 1.123 70 K HN 0.170 nan 8.250 nan 0.000 0.473 71 P HA -0.069 nan 4.420 nan 0.000 0.260 71 P C -0.023 177.351 177.300 0.123 0.000 1.207 71 P CA 0.133 63.362 63.100 0.215 0.000 0.780 71 P CB 0.428 32.343 31.700 0.359 0.000 0.789 72 R N 3.175 123.728 120.500 0.088 0.000 2.285 72 R HA 0.176 4.516 4.340 0.000 0.000 0.213 72 R C 0.888 177.220 176.300 0.054 0.000 1.068 72 R CA 0.521 56.658 56.100 0.063 0.000 1.004 72 R CB 0.009 30.339 30.300 0.050 0.000 0.873 72 R HN 0.422 nan 8.270 nan 0.000 0.467 73 M N 0.531 120.167 119.600 0.059 0.000 2.624 73 M HA 0.092 4.572 4.480 0.000 0.000 0.286 73 M C -1.989 174.337 176.300 0.044 0.000 1.095 73 M CA -0.462 54.862 55.300 0.041 0.000 0.865 73 M CB 2.640 35.259 32.600 0.032 0.000 1.762 73 M HN 0.296 nan 8.290 nan 0.000 0.527 74 E N 1.674 121.885 120.200 0.018 0.000 2.456 74 E HA 0.827 5.177 4.350 0.000 0.000 0.276 74 E C -1.794 174.788 176.600 -0.029 0.000 0.981 74 E CA -0.963 55.446 56.400 0.015 0.000 0.814 74 E CB 2.372 32.094 29.700 0.036 0.000 1.382 74 E HN 0.357 nan 8.360 nan 0.000 0.459 75 V N 0.378 120.275 119.914 -0.028 0.000 2.769 75 V HA 0.638 4.758 4.120 0.000 0.000 0.312 75 V C -0.064 175.977 176.094 -0.089 0.000 1.058 75 V CA -0.664 61.602 62.300 -0.057 0.000 0.952 75 V CB 1.483 33.288 31.823 -0.030 0.000 1.019 75 V HN 0.633 nan 8.190 nan 0.000 0.445 76 R N 0.767 121.188 120.500 -0.131 0.000 2.869 76 R HA 0.608 4.948 4.340 0.000 0.000 0.263 76 R C -0.412 175.807 176.300 -0.135 0.000 1.066 76 R CA -0.611 55.400 56.100 -0.149 0.000 0.960 76 R CB 1.926 32.081 30.300 -0.241 0.000 1.221 76 R HN 0.725 nan 8.270 nan 0.000 0.474 77 S N 0.017 115.643 115.700 -0.122 0.000 2.640 77 S HA 0.516 4.986 4.470 0.000 0.000 0.262 77 S C -0.630 173.906 174.600 -0.107 0.000 1.232 77 S CA -0.083 58.049 58.200 -0.113 0.000 0.988 77 S CB 0.666 63.807 63.200 -0.098 0.000 1.034 77 S HN 0.495 nan 8.310 nan 0.000 0.569 78 R N 0.686 121.120 120.500 -0.111 0.000 4.264 78 R HA 0.258 4.598 4.340 0.000 0.000 0.269 78 R C -1.761 174.442 176.300 -0.161 0.000 1.051 78 R CA -0.033 56.008 56.100 -0.099 0.000 1.332 78 R CB 0.284 30.545 30.300 -0.065 0.000 1.251 78 R HN 0.737 nan 8.270 nan 0.000 0.538 79 R N 2.849 123.263 120.500 -0.142 0.000 2.474 79 R HA 0.742 5.082 4.340 0.000 0.000 0.295 79 R C -0.363 175.855 176.300 -0.136 0.000 0.980 79 R CA -0.665 55.336 56.100 -0.166 0.000 0.934 79 R CB 1.814 32.039 30.300 -0.124 0.000 1.101 79 R HN 0.425 nan 8.270 nan 0.000 0.469 80 V N 0.444 120.291 119.914 -0.111 0.000 5.999 80 V HA 0.332 4.452 4.120 0.000 0.000 0.092 80 V C 0.912 177.006 176.094 0.001 0.000 1.004 80 V CA 0.183 62.455 62.300 -0.046 0.000 1.274 80 V CB 0.516 32.332 31.823 -0.012 0.000 2.420 80 V HN 0.893 nan 8.190 nan 0.000 0.342 81 G N -1.218 107.623 108.800 0.068 0.000 3.228 81 G HA2 0.426 4.386 3.960 0.000 0.000 0.245 81 G HA3 0.426 4.386 3.960 0.000 0.000 0.245 81 G C 0.866 175.821 174.900 0.092 0.000 1.051 81 G CA 0.965 46.105 45.100 0.066 0.000 0.809 81 G HN 0.811 nan 8.290 nan 0.000 0.531 82 G N -0.372 108.519 108.800 0.150 0.000 2.881 82 G HA2 0.596 4.556 3.960 0.000 0.000 0.198 82 G HA3 0.596 4.556 3.960 0.000 0.000 0.198 82 G C 0.371 175.226 174.900 -0.076 0.000 1.081 82 G CA 1.050 46.261 45.100 0.184 0.000 0.787 82 G HN 0.956 nan 8.290 nan 0.000 0.622 83 A N -0.093 122.432 122.820 -0.492 0.000 2.775 83 A HA 0.492 4.812 4.320 0.000 0.000 0.305 83 A C -1.607 175.499 177.584 -0.797 0.000 1.082 83 A CA -0.424 51.224 52.037 -0.648 0.000 0.591 83 A CB -0.212 18.412 19.000 -0.627 0.000 1.472 83 A HN 0.209 nan 8.150 nan 0.000 0.636 84 N N 1.178 119.530 118.700 -0.579 0.000 3.105 84 N HA 0.306 5.046 4.740 0.000 0.000 0.256 84 N C -1.412 173.887 175.510 -0.351 0.000 1.174 84 N CA 0.026 52.847 53.050 -0.381 0.000 1.030 84 N CB -0.274 38.084 38.487 -0.214 0.000 1.305 84 N HN 0.534 nan 8.380 nan 0.000 0.509 85 Y N 0.801 121.032 120.300 -0.115 0.000 2.569 85 Y HA -0.010 4.540 4.550 0.000 0.000 0.332 85 Y C 1.172 176.855 175.900 -0.362 0.000 1.120 85 Y CA -0.630 57.334 58.100 -0.226 0.000 1.416 85 Y CB 0.469 38.882 38.460 -0.079 0.000 1.210 85 Y HN 0.140 nan 8.280 nan 0.000 0.528 86 Q N 2.509 122.128 119.800 -0.302 0.000 2.310 86 Q HA 0.042 4.382 4.340 0.000 0.000 0.315 86 Q C -0.572 175.243 176.000 -0.308 0.000 1.081 86 Q CA 0.273 55.913 55.803 -0.272 0.000 0.981 86 Q CB 0.563 29.178 28.738 -0.205 0.000 1.184 86 Q HN 0.505 nan 8.270 nan 0.000 0.389 87 V N 4.816 124.643 119.914 -0.145 0.000 2.638 87 V HA 0.409 4.529 4.120 0.000 0.000 0.306 87 V C -2.303 173.755 176.094 -0.060 0.000 1.052 87 V CA -1.800 60.459 62.300 -0.067 0.000 0.885 87 V CB 2.183 33.997 31.823 -0.017 0.000 0.999 87 V HN 0.693 nan 8.190 nan 0.000 0.424 88 P HA 0.483 nan 4.420 nan 0.000 0.293 88 P C -1.095 176.193 177.300 -0.020 0.000 1.313 88 P CA -0.318 62.779 63.100 -0.005 0.000 0.787 88 P CB 1.149 32.872 31.700 0.037 0.000 0.910 89 M N 0.144 119.709 119.600 -0.059 0.000 2.421 89 M HA 0.508 4.988 4.480 0.000 0.000 0.287 89 M C -0.910 175.372 176.300 -0.030 0.000 1.183 89 M CA -1.032 54.233 55.300 -0.058 0.000 0.916 89 M CB 2.207 34.674 32.600 -0.222 0.000 1.701 89 M HN -0.145 nan 8.290 nan 0.000 0.470 90 E N 2.250 122.466 120.200 0.027 0.000 2.406 90 E HA 0.208 4.558 4.350 0.000 0.000 0.247 90 E C -0.086 176.534 176.600 0.035 0.000 1.160 90 E CA 0.062 56.488 56.400 0.043 0.000 0.950 90 E CB -0.236 29.506 29.700 0.070 0.000 0.993 90 E HN 0.452 nan 8.360 nan 0.000 0.472 91 V N 2.893 122.819 119.914 0.021 0.000 3.549 91 V HA -0.129 3.991 4.120 0.000 0.000 0.300 91 V C 0.833 176.946 176.094 0.033 0.000 1.154 91 V CA 0.441 62.751 62.300 0.017 0.000 1.268 91 V CB 0.759 32.600 31.823 0.029 0.000 1.054 91 V HN 0.715 nan 8.190 nan 0.000 0.501 92 S N 3.491 119.206 115.700 0.025 0.000 2.713 92 S HA 0.390 4.860 4.470 0.000 0.000 0.277 92 S C -1.548 173.066 174.600 0.024 0.000 1.168 92 S CA -0.734 57.485 58.200 0.032 0.000 0.994 92 S CB 1.407 64.623 63.200 0.026 0.000 1.054 92 S HN 0.763 nan 8.310 nan 0.000 0.555 93 P HA 0.069 nan 4.420 nan 0.000 0.211 93 P C 1.298 178.603 177.300 0.008 0.000 1.150 93 P CA 0.622 63.734 63.100 0.020 0.000 0.896 93 P CB 0.099 31.813 31.700 0.022 0.000 0.764 94 R N 0.675 121.177 120.500 0.004 0.000 2.159 94 R HA -0.103 4.237 4.340 0.000 0.000 0.237 94 R C 2.498 178.782 176.300 -0.027 0.000 1.131 94 R CA 1.549 57.645 56.100 -0.007 0.000 0.982 94 R CB -1.192 29.105 30.300 -0.004 0.000 0.868 94 R HN 0.024 nan 8.270 nan 0.000 0.453 95 R N -0.244 120.239 120.500 -0.029 0.000 2.054 95 R HA -0.055 4.285 4.340 0.000 0.000 0.223 95 R C 2.213 178.463 176.300 -0.083 0.000 1.176 95 R CA 1.436 57.497 56.100 -0.065 0.000 0.934 95 R CB -0.557 29.711 30.300 -0.053 0.000 0.828 95 R HN 0.362 nan 8.270 nan 0.000 0.441 96 Q N 0.223 119.998 119.800 -0.042 0.000 2.146 96 Q HA -0.363 3.977 4.340 0.000 0.000 0.217 96 Q C 2.059 178.046 176.000 -0.021 0.000 1.023 96 Q CA 2.351 58.147 55.803 -0.012 0.000 0.903 96 Q CB -0.191 28.566 28.738 0.030 0.000 0.990 96 Q HN 0.369 nan 8.270 nan 0.000 0.413 97 Q N -0.067 119.728 119.800 -0.009 0.000 1.703 97 Q HA -0.204 4.136 4.340 0.000 0.000 0.380 97 Q C 2.061 178.050 176.000 -0.018 0.000 1.022 97 Q CA 2.311 58.118 55.803 0.008 0.000 0.888 97 Q CB -0.797 27.944 28.738 0.006 0.000 0.960 97 Q HN 0.452 nan 8.270 nan 0.000 0.404 98 S N 1.254 116.928 115.700 -0.043 0.000 2.408 98 S HA -0.232 4.238 4.470 0.000 0.000 0.241 98 S C 2.020 176.525 174.600 -0.159 0.000 1.080 98 S CA 1.714 59.871 58.200 -0.071 0.000 1.109 98 S CB -0.612 62.532 63.200 -0.094 0.000 0.966 98 S HN 0.438 nan 8.310 nan 0.000 0.449 99 L N 0.801 121.843 121.223 -0.302 0.000 2.351 99 L HA -0.222 4.118 4.340 0.000 0.000 0.220 99 L C 2.579 179.230 176.870 -0.366 0.000 1.127 99 L CA 0.761 55.192 54.840 -0.681 0.000 0.786 99 L CB -0.705 40.754 42.059 -1.000 0.000 0.914 99 L HN 0.395 nan 8.230 nan 0.000 0.443 100 A N 0.599 123.388 122.820 -0.051 0.000 1.858 100 A HA -0.182 4.138 4.320 0.000 0.000 0.216 100 A C 2.115 179.791 177.584 0.154 0.000 1.190 100 A CA 1.733 53.848 52.037 0.129 0.000 0.617 100 A CB -0.497 18.583 19.000 0.133 0.000 0.827 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 L N -1.933 119.362 121.223 0.120 0.000 2.168 101 L HA 0.098 4.438 4.340 0.000 0.000 0.203 101 L C 2.523 179.438 176.870 0.075 0.000 1.078 101 L CA 1.198 56.151 54.840 0.188 0.000 0.780 101 L CB -0.704 41.507 42.059 0.253 0.000 0.939 101 L HN 0.365 nan 8.230 nan 0.000 0.451 102 R N -0.115 120.340 120.500 -0.075 0.000 2.261 102 R HA -0.194 4.146 4.340 0.000 0.000 0.236 102 R C 1.720 178.006 176.300 -0.024 0.000 1.141 102 R CA 1.619 57.628 56.100 -0.150 0.000 1.001 102 R CB -0.045 30.045 30.300 -0.350 0.000 0.866 102 R HN 0.458 nan 8.270 nan 0.000 0.468 103 W N -0.338 120.976 121.300 0.024 0.000 2.777 103 W HA 0.180 4.840 4.660 0.000 0.000 0.260 103 W C 1.673 178.206 176.519 0.025 0.000 1.194 103 W CA -0.249 57.105 57.345 0.015 0.000 1.447 103 W CB -0.634 28.833 29.460 0.011 0.000 1.009 103 W HN 0.024 nan 8.180 nan 0.000 0.613 104 L N 0.235 121.627 121.223 0.282 0.000 1.925 104 L HA -0.236 4.104 4.340 0.000 0.000 0.215 104 L C 2.243 179.215 176.870 0.170 0.000 1.082 104 L CA 1.432 56.406 54.840 0.224 0.000 0.764 104 L CB -1.501 40.755 42.059 0.327 0.000 0.887 104 L HN -0.337 nan 8.230 nan 0.000 0.432 105 V N -0.509 119.476 119.914 0.118 0.000 2.736 105 V HA -0.324 3.796 4.120 0.000 0.000 0.262 105 V C 2.292 178.394 176.094 0.013 0.000 1.114 105 V CA 1.576 63.866 62.300 -0.016 0.000 1.133 105 V CB -0.870 30.853 31.823 -0.166 0.000 0.703 105 V HN 0.515 nan 8.190 nan 0.000 0.495 106 Q N -0.308 119.533 119.800 0.068 0.000 2.084 106 Q HA 0.120 4.460 4.340 0.000 0.000 0.194 106 Q C 2.311 178.343 176.000 0.054 0.000 0.969 106 Q CA 1.293 57.136 55.803 0.067 0.000 0.829 106 Q CB -0.160 28.652 28.738 0.124 0.000 0.904 106 Q HN 0.621 nan 8.270 nan 0.000 0.464 107 A N 0.227 123.088 122.820 0.068 0.000 2.238 107 A HA 0.216 4.536 4.320 0.000 0.000 0.208 107 A C 1.792 179.383 177.584 0.012 0.000 1.177 107 A CA 0.974 53.025 52.037 0.023 0.000 0.804 107 A CB -0.119 18.880 19.000 -0.002 0.000 0.823 107 A HN 0.345 nan 8.150 nan 0.000 0.482 108 A N -0.179 122.661 122.820 0.035 0.000 1.984 108 A HA -0.002 4.318 4.320 0.000 0.000 0.214 108 A C 1.837 179.432 177.584 0.017 0.000 1.173 108 A CA 1.092 53.148 52.037 0.033 0.000 0.673 108 A CB -0.277 18.773 19.000 0.083 0.000 0.830 108 A HN 0.451 nan 8.150 nan 0.000 0.453 109 N N -0.653 118.054 118.700 0.012 0.000 2.336 109 N HA -0.031 4.709 4.740 0.000 0.000 0.189 109 N C 1.295 176.802 175.510 -0.004 0.000 1.113 109 N CA 0.219 53.270 53.050 0.003 0.000 0.858 109 N CB 0.061 38.545 38.487 -0.005 0.000 0.970 109 N HN 0.345 nan 8.380 nan 0.000 0.471 110 Q N 0.474 120.270 119.800 -0.007 0.000 2.137 110 Q HA 0.075 4.415 4.340 0.000 0.000 0.198 110 Q C 0.151 176.135 176.000 -0.026 0.000 0.960 110 Q CA 0.520 56.315 55.803 -0.014 0.000 0.847 110 Q CB 0.022 28.752 28.738 -0.014 0.000 0.915 110 Q HN 0.317 nan 8.270 nan 0.000 0.448 111 R N 2.840 123.316 120.500 -0.040 0.000 2.480 111 R HA 0.020 4.360 4.340 0.000 0.000 0.303 111 R C -2.043 174.229 176.300 -0.046 0.000 0.985 111 R CA -0.797 55.262 56.100 -0.069 0.000 1.051 111 R CB -0.171 30.055 30.300 -0.123 0.000 0.935 111 R HN 0.054 nan 8.270 nan 0.000 0.410 112 P HA 0.058 nan 4.420 nan 0.000 0.260 112 P C -0.928 176.375 177.300 0.004 0.000 1.651 112 P CA 0.125 63.217 63.100 -0.014 0.000 1.139 112 P CB 0.674 32.367 31.700 -0.011 0.000 1.756 113 E N 4.001 124.212 120.200 0.020 0.000 4.129 113 E HA 0.115 4.465 4.350 0.000 0.000 0.222 113 E C 0.800 177.428 176.600 0.047 0.000 1.179 113 E CA -0.737 55.698 56.400 0.058 0.000 1.334 113 E CB 0.543 30.314 29.700 0.118 0.000 1.202 113 E HN 0.113 nan 8.360 nan 0.000 0.428 114 R N 0.202 120.720 120.500 0.030 0.000 2.567 114 R HA -0.291 4.049 4.340 0.000 0.000 0.270 114 R C 0.443 176.757 176.300 0.022 0.000 0.885 114 R CA 1.896 58.010 56.100 0.023 0.000 0.264 114 R CB -1.560 28.753 30.300 0.022 0.000 0.580 114 R HN 0.289 nan 8.270 nan 0.000 0.235 115 R N 0.949 121.465 120.500 0.027 0.000 2.490 115 R HA 0.501 4.841 4.340 0.000 0.000 0.278 115 R C 1.529 177.847 176.300 0.031 0.000 1.069 115 R CA 0.569 56.684 56.100 0.025 0.000 1.080 115 R CB 0.262 30.577 30.300 0.025 0.000 1.030 115 R HN 0.518 nan 8.270 nan 0.000 0.491 116 A N 2.660 125.495 122.820 0.025 0.000 1.859 116 A HA -0.297 4.023 4.320 0.000 0.000 0.218 116 A C 2.241 179.853 177.584 0.047 0.000 1.209 116 A CA 2.539 54.593 52.037 0.028 0.000 0.639 116 A CB -1.346 17.664 19.000 0.017 0.000 0.835 116 A HN 0.853 nan 8.150 nan 0.000 0.450 117 A N -0.803 122.046 122.820 0.047 0.000 1.906 117 A HA -0.241 4.079 4.320 0.000 0.000 0.222 117 A C 2.251 179.874 177.584 0.065 0.000 1.282 117 A CA 3.180 55.250 52.037 0.055 0.000 0.675 117 A CB -1.624 17.401 19.000 0.041 0.000 0.838 117 A HN 0.787 nan 8.150 nan 0.000 0.469 118 V N -0.392 119.560 119.914 0.064 0.000 2.223 118 V HA -0.392 3.728 4.120 0.000 0.000 0.246 118 V C 2.419 178.592 176.094 0.131 0.000 1.045 118 V CA 2.627 64.982 62.300 0.092 0.000 1.004 118 V CB -1.185 30.699 31.823 0.101 0.000 0.641 118 V HN 0.634 nan 8.190 nan 0.000 0.457 119 R N -0.433 120.131 120.500 0.106 0.000 2.208 119 R HA -0.248 4.092 4.340 0.000 0.000 0.262 119 R C 1.986 178.345 176.300 0.099 0.000 1.166 119 R CA 2.091 58.237 56.100 0.077 0.000 0.987 119 R CB -0.626 29.699 30.300 0.042 0.000 0.887 119 R HN 0.494 nan 8.270 nan 0.000 0.459 120 I N 0.111 120.750 120.570 0.115 0.000 2.087 120 I HA -0.165 4.005 4.170 0.000 0.000 0.231 120 I C 2.587 178.781 176.117 0.128 0.000 1.058 120 I CA 1.452 62.848 61.300 0.160 0.000 1.328 120 I CB -1.901 36.208 38.000 0.181 0.000 1.079 120 I HN 0.151 nan 8.210 nan 0.000 0.397 121 A N 0.417 123.290 122.820 0.089 0.000 1.870 121 A HA -0.349 3.971 4.320 0.000 0.000 0.219 121 A C 2.356 179.999 177.584 0.099 0.000 1.224 121 A CA 2.580 54.647 52.037 0.049 0.000 0.650 121 A CB -1.927 17.085 19.000 0.020 0.000 0.836 121 A HN 0.684 nan 8.150 nan 0.000 0.454 122 H N -1.233 117.841 119.070 0.007 0.000 2.466 122 H HA -0.210 4.346 4.556 0.000 0.000 0.297 122 H C 2.122 177.452 175.328 0.004 0.000 1.113 122 H CA 1.584 57.635 56.048 0.005 0.000 1.273 122 H CB 0.173 29.940 29.762 0.008 0.000 1.371 122 H HN 0.714 nan 8.280 nan 0.000 0.528 123 E N 0.381 120.652 120.200 0.117 0.000 2.057 123 E HA -0.073 4.277 4.350 0.000 0.000 0.190 123 E C 2.279 178.888 176.600 0.016 0.000 0.969 123 E CA 0.740 57.164 56.400 0.040 0.000 0.812 123 E CB -0.199 29.529 29.700 0.047 0.000 0.777 123 E HN 0.490 nan 8.360 nan 0.000 0.455 124 L N 0.321 121.539 121.223 -0.008 0.000 2.064 124 L HA -0.273 4.067 4.340 0.000 0.000 0.216 124 L C 2.734 179.590 176.870 -0.024 0.000 1.077 124 L CA 1.492 56.283 54.840 -0.081 0.000 0.766 124 L CB -0.808 41.192 42.059 -0.098 0.000 0.890 124 L HN 0.294 nan 8.230 nan 0.000 0.435 125 M N 0.345 119.959 119.600 0.023 0.000 3.646 125 M HA -0.313 4.167 4.480 0.000 0.000 0.298 125 M C 1.949 178.272 176.300 0.038 0.000 1.052 125 M CA 2.324 57.652 55.300 0.046 0.000 1.061 125 M CB -0.415 32.250 32.600 0.109 0.000 1.164 125 M HN 0.152 nan 8.290 nan 0.000 0.627 126 D N 0.000 120.434 120.400 0.056 0.000 2.244 126 D HA -0.221 4.419 4.640 0.000 0.000 0.197 126 D C 1.682 177.986 176.300 0.007 0.000 1.006 126 D CA 1.861 55.878 54.000 0.028 0.000 0.888 126 D CB -0.146 40.658 40.800 0.008 0.000 0.912 126 D HN 0.502 nan 8.370 nan 0.000 0.452 127 A N 0.580 123.399 122.820 -0.002 0.000 1.858 127 A HA 0.059 4.379 4.320 0.000 0.000 0.216 127 A C 1.923 179.506 177.584 -0.002 0.000 1.190 127 A CA 1.511 53.540 52.037 -0.013 0.000 0.617 127 A CB -0.665 18.311 19.000 -0.040 0.000 0.827 127 A HN 0.229 nan 8.150 nan 0.000 0.443 128 A N -0.941 121.880 122.820 0.002 0.000 2.810 128 A HA 0.374 4.694 4.320 0.000 0.000 0.247 128 A C 0.763 178.358 177.584 0.018 0.000 1.576 128 A CA 0.671 52.718 52.037 0.016 0.000 1.294 128 A CB -0.622 18.392 19.000 0.023 0.000 0.976 128 A HN 0.597 nan 8.150 nan 0.000 0.631 129 E N -1.358 118.850 120.200 0.014 0.000 2.490 129 E HA 0.153 4.503 4.350 0.000 0.000 0.184 129 E C 0.528 177.133 176.600 0.008 0.000 0.927 129 E CA 0.287 56.695 56.400 0.013 0.000 1.387 129 E CB 0.448 30.157 29.700 0.015 0.000 1.570 129 E HN 1.035 nan 8.360 nan 0.000 0.762 130 G N 3.124 111.927 108.800 0.005 0.000 2.385 130 G HA2 -0.283 3.677 3.960 0.000 0.000 0.294 130 G HA3 -0.283 3.677 3.960 0.000 0.000 0.294 130 G C -0.326 174.570 174.900 -0.008 0.000 1.070 130 G CA 1.321 46.420 45.100 -0.002 0.000 1.172 130 G HN 0.227 nan 8.290 nan 0.000 0.516 131 K N -0.858 119.535 120.400 -0.012 0.000 2.636 131 K HA 0.698 5.018 4.320 0.000 0.000 0.268 131 K C 0.031 176.617 176.600 -0.023 0.000 0.958 131 K CA -0.222 56.055 56.287 -0.016 0.000 0.875 131 K CB 1.343 33.839 32.500 -0.006 0.000 1.382 131 K HN 2.020 nan 8.250 nan 0.000 0.405 132 G N 1.237 110.015 108.800 -0.036 0.000 3.055 132 G HA2 0.334 4.294 3.960 0.000 0.000 0.686 132 G HA3 0.334 4.294 3.960 0.000 0.000 0.686 132 G C 0.619 175.485 174.900 -0.057 0.000 1.087 132 G CA -0.085 44.986 45.100 -0.048 0.000 0.779 132 G HN 1.698 nan 8.290 nan 0.000 0.599 133 G N 1.904 110.665 108.800 -0.065 0.000 2.686 133 G HA2 0.036 3.996 3.960 0.000 0.000 0.359 133 G HA3 0.036 3.996 3.960 0.000 0.000 0.359 133 G C 2.192 177.039 174.900 -0.087 0.000 1.222 133 G CA 3.109 48.168 45.100 -0.067 0.000 0.956 133 G HN 2.675 nan 8.290 nan 0.000 0.565 134 A N -1.289 121.490 122.820 -0.067 0.000 1.906 134 A HA -0.232 4.088 4.320 0.000 0.000 0.236 134 A C 2.738 180.211 177.584 -0.184 0.000 1.793 134 A CA 4.434 56.412 52.037 -0.098 0.000 0.813 134 A CB -1.375 17.639 19.000 0.024 0.000 0.841 134 A HN 1.673 nan 8.150 nan 0.000 0.491 135 V N 0.771 120.619 119.914 -0.108 0.000 2.402 135 V HA -0.423 3.697 4.120 0.000 0.000 0.264 135 V C 2.496 178.495 176.094 -0.159 0.000 1.112 135 V CA 3.018 65.252 62.300 -0.109 0.000 1.110 135 V CB -0.961 30.827 31.823 -0.058 0.000 0.689 135 V HN 0.775 nan 8.190 nan 0.000 0.459 136 K N 0.273 120.572 120.400 -0.167 0.000 1.965 136 K HA -0.278 4.042 4.320 0.000 0.000 0.218 136 K C 2.273 178.717 176.600 -0.259 0.000 1.048 136 K CA 2.225 58.411 56.287 -0.169 0.000 0.960 136 K CB -0.336 32.078 32.500 -0.144 0.000 0.732 136 K HN 0.382 nan 8.250 nan 0.000 0.444 137 K N 1.183 121.356 120.400 -0.377 0.000 2.013 137 K HA -0.298 4.022 4.320 0.000 0.000 0.225 137 K C 2.262 178.448 176.600 -0.690 0.000 1.056 137 K CA 2.623 58.564 56.287 -0.576 0.000 0.971 137 K CB -0.371 31.578 32.500 -0.919 0.000 0.731 137 K HN 0.225 nan 8.250 nan 0.000 0.450 138 K N 0.884 120.730 120.400 -0.923 0.000 2.013 138 K HA -0.304 4.016 4.320 0.000 0.000 0.225 138 K C 1.703 178.151 176.600 -0.252 0.000 1.056 138 K CA 2.569 58.500 56.287 -0.594 0.000 0.971 138 K CB -0.542 31.822 32.500 -0.227 0.000 0.731 138 K HN 0.416 nan 8.250 nan 0.000 0.450 139 E N 0.617 120.705 120.200 -0.186 0.000 2.012 139 E HA -0.215 4.135 4.350 0.000 0.000 0.197 139 E C 1.997 178.528 176.600 -0.114 0.000 1.007 139 E CA 1.547 57.884 56.400 -0.106 0.000 0.816 139 E CB -0.366 29.282 29.700 -0.086 0.000 0.762 139 E HN 0.434 nan 8.360 nan 0.000 0.451 140 D N -0.087 120.222 120.400 -0.153 0.000 2.565 140 D HA -0.236 4.404 4.640 0.000 0.000 0.189 140 D C 1.746 177.990 176.300 -0.094 0.000 1.052 140 D CA 1.848 55.769 54.000 -0.131 0.000 0.889 140 D CB -0.046 40.645 40.800 -0.183 0.000 0.911 140 D HN 0.022 nan 8.370 nan 0.000 0.464 141 V N -0.454 119.395 119.914 -0.108 0.000 2.436 141 V HA -0.060 4.060 4.120 0.000 0.000 0.240 141 V C 2.183 178.270 176.094 -0.011 0.000 1.040 141 V CA 1.286 63.562 62.300 -0.040 0.000 1.052 141 V CB -0.467 31.358 31.823 0.003 0.000 0.707 141 V HN 0.181 nan 8.190 nan 0.000 0.469 142 E N 0.392 120.586 120.200 -0.010 0.000 2.169 142 E HA -0.310 4.040 4.350 0.000 0.000 0.202 142 E C 2.396 178.997 176.600 0.001 0.000 1.016 142 E CA 1.752 58.157 56.400 0.010 0.000 0.817 142 E CB -0.195 29.510 29.700 0.008 0.000 0.736 142 E HN 0.529 nan 8.360 nan 0.000 0.462 143 R N -0.347 120.144 120.500 -0.015 0.000 2.073 143 R HA -0.028 4.312 4.340 0.000 0.000 0.229 143 R C 2.455 178.753 176.300 -0.004 0.000 1.120 143 R CA 0.849 56.941 56.100 -0.012 0.000 0.967 143 R CB -0.169 30.115 30.300 -0.026 0.000 0.862 143 R HN 0.165 nan 8.270 nan 0.000 0.436 144 M N 1.198 120.794 119.600 -0.007 0.000 2.082 144 M HA -0.086 4.394 4.480 0.000 0.000 0.258 144 M C 1.221 177.532 176.300 0.019 0.000 1.071 144 M CA 1.341 56.644 55.300 0.005 0.000 1.103 144 M CB -0.886 31.715 32.600 0.002 0.000 1.307 144 M HN 0.115 nan 8.290 nan 0.000 0.409 145 A N 0.063 122.894 122.820 0.018 0.000 2.409 145 A HA 0.101 4.421 4.320 0.000 0.000 0.246 145 A C 1.255 178.854 177.584 0.026 0.000 1.099 145 A CA 0.696 52.748 52.037 0.024 0.000 0.789 145 A CB 0.189 19.201 19.000 0.020 0.000 1.053 145 A HN 0.661 nan 8.150 nan 0.000 0.503 146 E N -1.515 118.704 120.200 0.031 0.000 4.540 146 E HA -0.340 4.010 4.350 0.000 0.000 0.175 146 E C 1.439 178.057 176.600 0.029 0.000 1.236 146 E CA 2.709 59.126 56.400 0.027 0.000 2.396 146 E CB -1.916 27.795 29.700 0.019 0.000 1.797 146 E HN 1.483 nan 8.360 nan 0.000 0.437 147 A N 0.879 123.716 122.820 0.028 0.000 2.076 147 A HA -0.123 4.197 4.320 0.000 0.000 0.220 147 A C 1.501 179.115 177.584 0.051 0.000 1.160 147 A CA 1.717 53.772 52.037 0.029 0.000 0.653 147 A CB -0.389 18.625 19.000 0.023 0.000 0.801 147 A HN 0.398 nan 8.150 nan 0.000 0.455 148 N N -0.914 117.830 118.700 0.072 0.000 2.238 148 N HA 0.029 4.769 4.740 0.000 0.000 0.222 148 N C 1.167 176.760 175.510 0.139 0.000 1.133 148 N CA -0.135 52.998 53.050 0.138 0.000 0.854 148 N CB 0.057 38.637 38.487 0.156 0.000 1.041 148 N HN 0.465 nan 8.380 nan 0.000 0.510 149 R N 1.460 122.000 120.500 0.068 0.000 2.371 149 R HA -0.026 4.314 4.340 0.000 0.000 0.226 149 R C 1.168 177.478 176.300 0.016 0.000 1.132 149 R CA 0.606 56.732 56.100 0.043 0.000 1.027 149 R CB -0.049 30.264 30.300 0.022 0.000 0.848 149 R HN 0.113 nan 8.270 nan 0.000 0.479 150 A N -0.232 122.579 122.820 -0.015 0.000 2.225 150 A HA -0.100 4.220 4.320 0.000 0.000 0.215 150 A C -0.053 177.360 177.584 -0.285 0.000 1.164 150 A CA 0.629 52.572 52.037 -0.157 0.000 0.710 150 A CB -0.133 18.735 19.000 -0.221 0.000 0.780 150 A HN 0.329 nan 8.150 nan 0.000 0.473 151 Y N -1.966 118.328 120.300 -0.009 0.000 2.326 151 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 151 Y C 0.652 176.389 175.900 -0.272 0.000 0.962 151 Y CA 0.059 58.026 58.100 -0.220 0.000 1.167 151 Y CB 1.984 40.319 38.460 -0.209 0.000 1.148 151 Y HN 0.081 nan 8.280 nan 0.000 0.463 152 A N 0.532 123.188 122.820 -0.273 0.000 2.692 152 A HA 0.023 4.343 4.320 0.000 0.000 0.175 152 A C 1.132 178.646 177.584 -0.117 0.000 1.537 152 A CA -0.193 51.783 52.037 -0.101 0.000 1.134 152 A CB -0.320 18.690 19.000 0.015 0.000 1.419 152 A HN 0.848 nan 8.150 nan 0.000 0.514 153 H N 0.095 118.967 119.070 -0.330 0.000 2.431 153 H HA -0.173 4.383 4.556 0.000 0.000 0.297 153 H C -0.041 175.219 175.328 -0.114 0.000 1.115 153 H CA 1.182 57.030 56.048 -0.333 0.000 1.277 153 H CB -0.960 28.445 29.762 -0.595 0.000 1.372 153 H HN 0.690 nan 8.280 nan 0.000 0.516 154 Y N 1.182 121.510 120.300 0.045 0.000 2.717 154 Y HA 0.389 4.939 4.550 0.000 0.000 0.329 154 Y C 1.127 177.087 175.900 0.100 0.000 1.017 154 Y CA -1.097 57.053 58.100 0.082 0.000 1.275 154 Y CB 0.808 39.307 38.460 0.065 0.000 1.109 154 Y HN -0.179 nan 8.280 nan 0.000 0.511 155 R N 1.513 122.146 120.500 0.222 0.000 2.055 155 R HA -0.134 4.206 4.340 0.000 0.000 0.228 155 R C 0.658 177.148 176.300 0.317 0.000 1.143 155 R CA 0.929 57.148 56.100 0.198 0.000 0.945 155 R CB -0.284 30.099 30.300 0.138 0.000 0.841 155 R HN 0.863 nan 8.270 nan 0.000 0.429 156 W N 0.000 121.339 121.300 0.065 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.374 57.345 0.048 0.000 1.226 156 W CB 0.000 29.488 29.460 0.047 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535