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 2hgi_1_J 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 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 R N 0.034 120.527 120.500 -0.013 0.000 2.275 3 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 3 R C 1.106 177.396 176.300 -0.015 0.000 0.989 3 R CA 1.508 57.599 56.100 -0.015 0.000 1.016 3 R CB -0.210 30.082 30.300 -0.013 0.000 0.918 3 R HN 0.764 nan 8.270 nan 0.000 0.473 4 R N -2.250 118.241 120.500 -0.014 0.000 1.961 4 R HA 0.115 4.455 4.340 -0.000 0.000 0.056 4 R C 0.550 176.843 176.300 -0.011 0.000 0.825 4 R CA -0.493 55.599 56.100 -0.014 0.000 3.086 4 R CB 0.034 30.327 30.300 -0.013 0.000 1.119 4 R HN -0.177 nan 8.270 nan 0.000 0.539 5 R N 2.361 122.856 120.500 -0.010 0.000 2.312 5 R HA 0.298 4.638 4.340 -0.000 0.000 0.311 5 R C 0.018 176.314 176.300 -0.007 0.000 1.004 5 R CA -0.511 55.584 56.100 -0.008 0.000 0.902 5 R CB 1.357 31.654 30.300 -0.006 0.000 1.073 5 R HN -0.046 nan 8.270 nan 0.000 0.457 6 R N 3.367 123.864 120.500 -0.006 0.000 2.495 6 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 6 R C 0.491 176.788 176.300 -0.004 0.000 1.179 6 R CA 1.091 57.188 56.100 -0.005 0.000 1.105 6 R CB -1.288 29.010 30.300 -0.002 0.000 0.809 6 R HN 0.795 nan 8.270 nan 0.000 0.495 7 A N 1.453 124.270 122.820 -0.005 0.000 2.089 7 A HA -0.277 4.043 4.320 -0.000 0.000 0.265 7 A C 0.064 177.646 177.584 -0.003 0.000 1.315 7 A CA 0.886 52.920 52.037 -0.004 0.000 0.768 7 A CB -1.591 17.405 19.000 -0.006 0.000 1.112 7 A HN 0.590 nan 8.150 nan 0.000 0.336 8 E N -0.876 119.323 120.200 -0.001 0.000 2.598 8 E HA 0.195 4.545 4.350 -0.000 0.000 0.273 8 E C 0.051 176.652 176.600 0.002 0.000 1.029 8 E CA 0.218 56.618 56.400 0.001 0.000 0.985 8 E CB 0.040 29.741 29.700 0.002 0.000 0.988 8 E HN 0.706 nan 8.360 nan 0.000 0.460 9 V N 3.480 123.396 119.914 0.004 0.000 2.655 9 V HA 0.039 4.159 4.120 -0.000 0.000 0.300 9 V C 1.296 177.394 176.094 0.005 0.000 1.044 9 V CA -0.095 62.208 62.300 0.005 0.000 1.095 9 V CB -0.028 31.799 31.823 0.008 0.000 0.952 9 V HN 0.598 nan 8.190 nan 0.000 0.485 10 R N 2.927 123.430 120.500 0.004 0.000 2.954 10 R HA 0.407 4.747 4.340 -0.000 0.000 0.276 10 R C -0.362 175.943 176.300 0.008 0.000 1.218 10 R CA -0.650 55.452 56.100 0.004 0.000 1.149 10 R CB 0.176 30.477 30.300 0.002 0.000 1.112 10 R HN 0.613 nan 8.270 nan 0.000 0.577 11 Q N 0.653 120.458 119.800 0.008 0.000 2.372 11 Q HA 0.347 4.687 4.340 -0.000 0.000 0.273 11 Q C -1.918 174.089 176.000 0.011 0.000 1.078 11 Q CA -0.916 54.894 55.803 0.012 0.000 0.806 11 Q CB 1.655 30.401 28.738 0.013 0.000 1.332 11 Q HN 0.393 nan 8.270 nan 0.000 0.435 12 L N 0.683 121.915 121.223 0.016 0.000 2.325 12 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 12 L C -0.402 176.479 176.870 0.019 0.000 1.023 12 L CA -0.544 54.304 54.840 0.013 0.000 0.811 12 L CB 1.115 43.182 42.059 0.015 0.000 1.249 12 L HN 0.569 nan 8.230 nan 0.000 0.431 13 Q N 2.647 122.454 119.800 0.012 0.000 2.423 13 Q HA 0.352 4.692 4.340 -0.000 0.000 0.235 13 Q C -2.112 173.901 176.000 0.023 0.000 1.100 13 Q CA -1.730 54.084 55.803 0.017 0.000 0.908 13 Q CB 0.205 28.950 28.738 0.011 0.000 1.312 13 Q HN 0.503 nan 8.270 nan 0.000 0.497 14 P HA -0.284 nan 4.420 nan 0.000 0.280 14 P C -0.193 177.143 177.300 0.059 0.000 1.304 14 P CA 0.488 63.624 63.100 0.060 0.000 0.892 14 P CB 0.467 32.212 31.700 0.076 0.000 0.795 15 D N 0.578 121.032 120.400 0.090 0.000 2.629 15 D HA -0.105 4.535 4.640 -0.000 0.000 0.228 15 D C 0.330 176.702 176.300 0.119 0.000 1.127 15 D CA 0.605 54.668 54.000 0.105 0.000 0.855 15 D CB 0.178 41.110 40.800 0.219 0.000 1.180 15 D HN 0.142 nan 8.370 nan 0.000 0.484 16 L N 4.643 125.937 121.223 0.118 0.000 2.968 16 L HA 0.104 4.444 4.340 -0.000 0.000 0.235 16 L C 0.596 177.561 176.870 0.158 0.000 1.323 16 L CA 0.098 55.007 54.840 0.116 0.000 1.159 16 L CB -0.328 41.791 42.059 0.100 0.000 1.523 16 L HN 0.409 nan 8.230 nan 0.000 0.468 17 V N -1.984 118.046 119.914 0.193 0.000 4.217 17 V HA -0.007 4.113 4.120 -0.000 0.000 0.321 17 V C 0.013 176.306 176.094 0.331 0.000 1.783 17 V CA -0.068 62.348 62.300 0.193 0.000 1.458 17 V CB 0.270 32.201 31.823 0.180 0.000 1.027 17 V HN 0.325 nan 8.190 nan 0.000 0.368 18 Y N 0.201 120.546 120.300 0.075 0.000 2.991 18 Y HA 0.436 4.986 4.550 -0.000 0.000 0.289 18 Y C 1.548 177.482 175.900 0.056 0.000 1.008 18 Y CA 0.125 58.262 58.100 0.061 0.000 1.266 18 Y CB 1.184 39.691 38.460 0.079 0.000 1.401 18 Y HN 0.205 nan 8.280 nan 0.000 0.587 19 G N 2.026 110.927 108.800 0.169 0.000 2.450 19 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.302 19 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.302 19 G C -0.292 174.692 174.900 0.140 0.000 0.957 19 G CA 1.280 46.448 45.100 0.113 0.000 1.005 19 G HN 0.380 nan 8.290 nan 0.000 0.514 20 D N -1.049 119.466 120.400 0.191 0.000 2.344 20 D HA 0.488 5.128 4.640 -0.000 0.000 0.239 20 D C 1.614 178.009 176.300 0.158 0.000 1.064 20 D CA -0.058 54.058 54.000 0.194 0.000 0.829 20 D CB 1.614 42.570 40.800 0.260 0.000 1.129 20 D HN 0.358 nan 8.370 nan 0.000 0.506 21 V N 2.979 122.973 119.914 0.133 0.000 2.233 21 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 21 V C 2.286 178.467 176.094 0.145 0.000 1.050 21 V CA 1.047 63.413 62.300 0.109 0.000 1.010 21 V CB -1.168 30.708 31.823 0.088 0.000 0.637 21 V HN 0.559 nan 8.190 nan 0.000 0.444 22 L N 0.293 121.633 121.223 0.195 0.000 2.034 22 L HA -0.177 4.163 4.340 -0.000 0.000 0.217 22 L C 2.482 179.610 176.870 0.431 0.000 1.077 22 L CA 2.157 57.160 54.840 0.270 0.000 0.769 22 L CB -0.986 41.255 42.059 0.303 0.000 0.890 22 L HN 0.263 nan 8.230 nan 0.000 0.435 23 V N -0.804 119.382 119.914 0.452 0.000 2.215 23 V HA -0.422 3.698 4.120 -0.000 0.000 0.246 23 V C 2.437 178.611 176.094 0.133 0.000 1.047 23 V CA 2.554 65.095 62.300 0.402 0.000 0.999 23 V CB -1.179 30.746 31.823 0.169 0.000 0.635 23 V HN 0.555 nan 8.190 nan 0.000 0.450 24 T N 0.205 114.759 114.554 -0.000 0.000 2.635 24 T HA -0.381 3.969 4.350 -0.000 0.000 0.265 24 T C 1.901 176.567 174.700 -0.056 0.000 1.058 24 T CA 2.418 64.465 62.100 -0.088 0.000 1.162 24 T CB -0.748 68.107 68.868 -0.022 0.000 0.859 24 T HN 0.662 nan 8.240 nan 0.000 0.449 25 A N 1.449 124.305 122.820 0.060 0.000 1.852 25 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 25 A C 2.007 179.655 177.584 0.107 0.000 1.215 25 A CA 2.287 54.375 52.037 0.085 0.000 0.641 25 A CB -1.319 17.761 19.000 0.134 0.000 0.838 25 A HN 0.485 nan 8.150 nan 0.000 0.450 26 F N 0.987 121.001 119.950 0.107 0.000 2.091 26 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 26 F C 2.028 177.868 175.800 0.067 0.000 1.103 26 F CA 1.652 59.743 58.000 0.152 0.000 1.228 26 F CB -0.552 38.689 39.000 0.401 0.000 0.984 26 F HN 0.240 nan 8.300 nan 0.000 0.477 27 I N 0.139 120.344 120.570 -0.609 0.000 2.208 27 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 27 I C 2.485 178.286 176.117 -0.527 0.000 1.097 27 I CA 1.425 62.217 61.300 -0.847 0.000 1.363 27 I CB -0.850 36.571 38.000 -0.966 0.000 1.051 27 I HN 0.251 nan 8.210 nan 0.000 0.413 28 N N 1.560 120.064 118.700 -0.326 0.000 2.007 28 N HA -0.216 4.524 4.740 -0.000 0.000 0.197 28 N C 1.813 177.220 175.510 -0.171 0.000 1.050 28 N CA 1.686 54.619 53.050 -0.195 0.000 0.856 28 N CB -0.159 38.265 38.487 -0.105 0.000 1.050 28 N HN 0.344 nan 8.380 nan 0.000 0.423 29 K N 0.563 120.891 120.400 -0.120 0.000 2.211 29 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 29 K C 2.139 178.690 176.600 -0.081 0.000 1.047 29 K CA 0.652 56.918 56.287 -0.035 0.000 0.935 29 K CB -0.048 32.521 32.500 0.116 0.000 0.728 29 K HN 0.279 nan 8.250 nan 0.000 0.452 30 I N 1.044 121.437 120.570 -0.296 0.000 2.090 30 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 30 I C 1.691 177.724 176.117 -0.140 0.000 1.064 30 I CA 0.286 61.447 61.300 -0.231 0.000 1.324 30 I CB -0.313 37.446 38.000 -0.402 0.000 1.044 30 I HN 0.301 nan 8.210 nan 0.000 0.399 31 M N 2.480 121.968 119.600 -0.186 0.000 2.054 31 M HA -0.195 4.285 4.480 -0.000 0.000 0.323 31 M C -0.093 176.160 176.300 -0.077 0.000 0.853 31 M CA 1.558 56.779 55.300 -0.131 0.000 0.867 31 M CB 0.221 32.736 32.600 -0.143 0.000 1.421 31 M HN 0.361 nan 8.290 nan 0.000 0.433 32 R N 1.791 122.254 120.500 -0.060 0.000 2.745 32 R HA 0.367 4.707 4.340 -0.000 0.000 0.290 32 R C -1.301 174.979 176.300 -0.033 0.000 1.260 32 R CA -0.506 55.571 56.100 -0.038 0.000 1.045 32 R CB 0.448 30.732 30.300 -0.026 0.000 1.257 32 R HN 0.826 nan 8.270 nan 0.000 0.400 33 D N 1.730 122.112 120.400 -0.030 0.000 3.142 33 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 33 D C 0.976 177.258 176.300 -0.029 0.000 1.061 33 D CA 1.878 55.863 54.000 -0.025 0.000 0.923 33 D CB -0.977 39.810 40.800 -0.021 0.000 1.074 33 D HN 1.135 nan 8.370 nan 0.000 0.443 34 G N 0.603 109.380 108.800 -0.037 0.000 2.175 34 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.265 34 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.265 34 G C 0.647 175.520 174.900 -0.046 0.000 0.979 34 G CA 0.669 45.744 45.100 -0.041 0.000 0.663 34 G HN 0.461 nan 8.290 nan 0.000 0.533 35 K N 0.474 120.846 120.400 -0.047 0.000 3.245 35 K HA 0.168 4.488 4.320 -0.000 0.000 0.285 35 K C 1.980 178.539 176.600 -0.068 0.000 1.156 35 K CA 0.304 56.563 56.287 -0.047 0.000 1.162 35 K CB -0.160 32.316 32.500 -0.039 0.000 1.365 35 K HN 0.404 nan 8.250 nan 0.000 0.316 36 K N 1.299 121.653 120.400 -0.076 0.000 2.189 36 K HA -0.300 4.020 4.320 -0.000 0.000 0.207 36 K C 1.289 177.827 176.600 -0.103 0.000 1.046 36 K CA 2.233 58.456 56.287 -0.106 0.000 0.928 36 K CB -0.040 32.407 32.500 -0.089 0.000 0.720 36 K HN 0.546 nan 8.250 nan 0.000 0.458 37 N N 0.199 118.862 118.700 -0.061 0.000 2.006 37 N HA -0.257 4.483 4.740 -0.000 0.000 0.193 37 N C 1.502 176.981 175.510 -0.052 0.000 1.090 37 N CA 1.540 54.569 53.050 -0.036 0.000 0.883 37 N CB -0.908 37.569 38.487 -0.016 0.000 1.063 37 N HN -0.010 nan 8.380 nan 0.000 0.430 38 L N 0.076 121.276 121.223 -0.039 0.000 2.151 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 38 L C 2.490 179.313 176.870 -0.078 0.000 1.084 38 L CA 1.883 56.701 54.840 -0.037 0.000 0.764 38 L CB -1.346 40.697 42.059 -0.027 0.000 0.891 38 L HN 0.561 nan 8.230 nan 0.000 0.435 39 A N -0.969 121.780 122.820 -0.118 0.000 1.841 39 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 39 A C 2.483 179.907 177.584 -0.266 0.000 1.199 39 A CA 2.381 54.309 52.037 -0.181 0.000 0.621 39 A CB -1.286 17.585 19.000 -0.215 0.000 0.835 39 A HN 0.495 nan 8.150 nan 0.000 0.445 40 A N -0.280 122.325 122.820 -0.358 0.000 1.892 40 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 40 A C 2.216 179.383 177.584 -0.695 0.000 1.188 40 A CA 1.834 53.465 52.037 -0.678 0.000 0.631 40 A CB -0.637 18.075 19.000 -0.480 0.000 0.822 40 A HN 0.593 nan 8.150 nan 0.000 0.447 41 R N -0.485 119.879 120.500 -0.226 0.000 2.154 41 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 41 R C 2.090 178.413 176.300 0.038 0.000 1.121 41 R CA 2.045 58.153 56.100 0.013 0.000 0.915 41 R CB -0.950 29.371 30.300 0.035 0.000 0.856 41 R HN 0.614 nan 8.270 nan 0.000 0.431 42 I N 0.126 120.697 120.570 0.003 0.000 2.208 42 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 42 I C 2.457 178.624 176.117 0.083 0.000 1.097 42 I CA 1.301 62.626 61.300 0.041 0.000 1.363 42 I CB -0.478 37.536 38.000 0.023 0.000 1.051 42 I HN 0.085 nan 8.210 nan 0.000 0.413 43 F N 1.651 121.502 119.950 -0.164 0.000 2.045 43 F HA -0.362 4.165 4.527 -0.000 0.000 0.297 43 F C 2.445 178.273 175.800 0.047 0.000 1.114 43 F CA 1.807 59.736 58.000 -0.117 0.000 1.207 43 F CB -0.832 37.905 39.000 -0.438 0.000 0.964 43 F HN 0.014 nan 8.300 nan 0.000 0.486 44 Y N 0.430 120.822 120.300 0.153 0.000 2.049 44 Y HA -0.328 4.222 4.550 -0.000 0.000 0.277 44 Y C 2.650 178.536 175.900 -0.022 0.000 1.143 44 Y CA 0.696 58.818 58.100 0.036 0.000 1.115 44 Y CB -0.839 37.688 38.460 0.112 0.000 0.975 44 Y HN 0.070 nan 8.280 nan 0.000 0.487 45 D N 0.406 120.915 120.400 0.182 0.000 2.191 45 D HA -0.274 4.366 4.640 -0.000 0.000 0.195 45 D C 2.075 178.402 176.300 0.045 0.000 1.003 45 D CA 1.433 55.487 54.000 0.090 0.000 0.867 45 D CB -0.460 40.382 40.800 0.069 0.000 0.926 45 D HN 0.434 nan 8.370 nan 0.000 0.450 46 A N 1.157 123.992 122.820 0.025 0.000 1.835 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 46 A C 2.690 180.242 177.584 -0.054 0.000 1.199 46 A CA 1.803 53.831 52.037 -0.015 0.000 0.615 46 A CB -1.132 17.854 19.000 -0.023 0.000 0.838 46 A HN 0.420 nan 8.150 nan 0.000 0.444 47 C N -0.226 118.995 119.300 -0.132 0.000 2.392 47 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 47 C C 2.618 177.580 174.990 -0.047 0.000 1.212 47 C CA 1.358 60.293 59.018 -0.139 0.000 1.791 47 C CB -1.444 26.195 27.740 -0.168 0.000 2.063 47 C HN 0.630 nan 8.230 nan 0.000 0.481 48 K N 0.985 121.379 120.400 -0.012 0.000 2.020 48 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 48 K C 1.715 178.321 176.600 0.010 0.000 1.050 48 K CA 1.797 58.089 56.287 0.008 0.000 0.929 48 K CB -0.414 32.102 32.500 0.026 0.000 0.714 48 K HN 0.482 nan 8.250 nan 0.000 0.443 49 I N 1.317 121.897 120.570 0.016 0.000 2.194 49 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 49 I C 2.228 178.358 176.117 0.021 0.000 1.093 49 I CA 1.389 62.707 61.300 0.030 0.000 1.355 49 I CB -0.474 37.555 38.000 0.048 0.000 1.046 49 I HN 0.146 nan 8.210 nan 0.000 0.413 50 I N 0.190 120.763 120.570 0.005 0.000 2.039 50 I HA -0.344 3.826 4.170 -0.000 0.000 0.233 50 I C 2.746 178.866 176.117 0.004 0.000 1.040 50 I CA 1.418 62.718 61.300 0.000 0.000 1.308 50 I CB -0.884 37.105 38.000 -0.019 0.000 1.035 50 I HN 0.295 nan 8.210 nan 0.000 0.392 51 Q N 0.840 120.642 119.800 0.002 0.000 2.029 51 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 51 Q C 1.955 177.960 176.000 0.008 0.000 0.999 51 Q CA 1.771 57.578 55.803 0.007 0.000 0.857 51 Q CB -0.771 27.972 28.738 0.007 0.000 0.926 51 Q HN 0.582 nan 8.270 nan 0.000 0.415 52 E N 0.903 121.109 120.200 0.009 0.000 1.964 52 E HA -0.129 4.221 4.350 -0.000 0.000 0.203 52 E C 1.880 178.486 176.600 0.011 0.000 0.952 52 E CA 0.478 56.885 56.400 0.011 0.000 0.892 52 E CB -0.002 29.707 29.700 0.016 0.000 0.831 52 E HN 0.083 nan 8.360 nan 0.000 0.548 53 K N -0.260 120.150 120.400 0.017 0.000 2.184 53 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 53 K C 1.271 177.874 176.600 0.006 0.000 1.048 53 K CA 1.345 57.641 56.287 0.015 0.000 0.931 53 K CB -0.548 31.969 32.500 0.028 0.000 0.718 53 K HN 0.242 nan 8.250 nan 0.000 0.465 54 T N -1.028 113.530 114.554 0.007 0.000 3.198 54 T HA 0.396 4.746 4.350 -0.000 0.000 0.352 54 T C 1.119 175.822 174.700 0.005 0.000 1.197 54 T CA 0.372 62.474 62.100 0.003 0.000 1.427 54 T CB 0.417 69.286 68.868 0.001 0.000 0.983 54 T HN 0.296 nan 8.240 nan 0.000 0.560 55 G N 3.649 112.451 108.800 0.005 0.000 2.917 55 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.249 55 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.249 55 G C 0.723 175.628 174.900 0.009 0.000 1.101 55 G CA 1.524 46.628 45.100 0.006 0.000 0.732 55 G HN 0.871 nan 8.290 nan 0.000 0.650 56 Q N 1.248 121.054 119.800 0.009 0.000 2.411 56 Q HA -0.014 4.326 4.340 -0.000 0.000 0.348 56 Q C -0.049 175.962 176.000 0.018 0.000 1.261 56 Q CA 0.821 56.632 55.803 0.013 0.000 1.040 56 Q CB 0.108 28.852 28.738 0.012 0.000 1.263 56 Q HN 0.695 nan 8.270 nan 0.000 0.435 57 E N 2.231 122.447 120.200 0.028 0.000 2.266 57 E HA 0.113 4.463 4.350 -0.000 0.000 0.277 57 E C -1.508 175.110 176.600 0.030 0.000 1.018 57 E CA -2.017 54.406 56.400 0.038 0.000 0.840 57 E CB 0.835 30.573 29.700 0.063 0.000 1.082 57 E HN 0.378 nan 8.360 nan 0.000 0.395 58 P HA -0.243 nan 4.420 nan 0.000 0.216 58 P C 1.428 178.682 177.300 -0.077 0.000 1.154 58 P CA 0.976 64.023 63.100 -0.089 0.000 0.865 58 P CB 0.180 31.756 31.700 -0.206 0.000 0.789 59 L N 0.674 121.909 121.223 0.019 0.000 1.944 59 L HA -0.195 4.145 4.340 -0.000 0.000 0.218 59 L C 2.607 179.547 176.870 0.116 0.000 1.075 59 L CA 2.320 57.223 54.840 0.104 0.000 0.767 59 L CB -1.378 40.837 42.059 0.261 0.000 0.890 59 L HN -0.178 nan 8.230 nan 0.000 0.434 60 K N -1.117 119.341 120.400 0.098 0.000 2.063 60 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 60 K C 1.815 178.461 176.600 0.075 0.000 1.048 60 K CA 1.990 58.325 56.287 0.081 0.000 0.928 60 K CB -0.155 32.380 32.500 0.058 0.000 0.713 60 K HN 0.360 nan 8.250 nan 0.000 0.442 61 V N 0.901 120.854 119.914 0.066 0.000 2.358 61 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 61 V C 2.088 178.242 176.094 0.098 0.000 1.047 61 V CA 1.679 64.013 62.300 0.057 0.000 1.035 61 V CB -0.651 31.193 31.823 0.034 0.000 0.658 61 V HN 0.278 nan 8.190 nan 0.000 0.452 62 F N 1.354 121.260 119.950 -0.074 0.000 2.069 62 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 62 F C 2.450 178.221 175.800 -0.048 0.000 1.113 62 F CA 1.725 59.672 58.000 -0.088 0.000 1.214 62 F CB -0.324 38.625 39.000 -0.084 0.000 0.978 62 F HN -0.008 nan 8.300 nan 0.000 0.474 63 K N -0.015 120.505 120.400 0.200 0.000 2.044 63 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 63 K C 2.057 178.668 176.600 0.019 0.000 1.049 63 K CA 1.698 58.040 56.287 0.093 0.000 0.927 63 K CB -1.013 31.553 32.500 0.110 0.000 0.713 63 K HN 0.305 nan 8.250 nan 0.000 0.443 64 Q N 0.460 120.272 119.800 0.021 0.000 2.084 64 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 64 Q C 1.922 177.898 176.000 -0.039 0.000 0.978 64 Q CA 1.881 57.681 55.803 -0.005 0.000 0.844 64 Q CB -0.408 28.331 28.738 0.002 0.000 0.898 64 Q HN 0.314 nan 8.270 nan 0.000 0.426 65 A N -0.685 122.097 122.820 -0.064 0.000 1.908 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 65 A C 2.264 179.770 177.584 -0.130 0.000 1.181 65 A CA 1.665 53.636 52.037 -0.110 0.000 0.627 65 A CB -0.953 17.956 19.000 -0.151 0.000 0.818 65 A HN 0.263 nan 8.150 nan 0.000 0.445 66 V N 0.182 120.004 119.914 -0.154 0.000 2.220 66 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 66 V C 2.651 178.711 176.094 -0.056 0.000 1.049 66 V CA 2.631 64.851 62.300 -0.133 0.000 1.003 66 V CB -0.834 30.913 31.823 -0.128 0.000 0.634 66 V HN 0.776 nan 8.190 nan 0.000 0.444 67 E N 0.968 121.147 120.200 -0.035 0.000 2.114 67 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 67 E C 1.896 178.487 176.600 -0.014 0.000 1.008 67 E CA 2.203 58.595 56.400 -0.013 0.000 0.810 67 E CB -0.417 29.280 29.700 -0.005 0.000 0.739 67 E HN 0.660 nan 8.360 nan 0.000 0.456 68 N N -0.568 118.113 118.700 -0.031 0.000 2.300 68 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 68 N C 1.803 177.285 175.510 -0.046 0.000 1.016 68 N CA 1.275 54.302 53.050 -0.038 0.000 0.876 68 N CB 0.082 38.538 38.487 -0.052 0.000 0.979 68 N HN 0.121 nan 8.380 nan 0.000 0.432 69 V N 1.760 121.642 119.914 -0.053 0.000 2.407 69 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 69 V C 0.803 176.971 176.094 0.123 0.000 1.041 69 V CA 0.824 63.097 62.300 -0.045 0.000 1.040 69 V CB -0.263 31.520 31.823 -0.068 0.000 0.671 69 V HN 0.232 nan 8.190 nan 0.000 0.455 70 K N 2.001 122.470 120.400 0.116 0.000 2.561 70 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 70 K C -1.935 174.787 176.600 0.203 0.000 0.975 70 K CA -0.662 55.722 56.287 0.161 0.000 1.024 70 K CB -0.172 32.369 32.500 0.069 0.000 0.883 70 K HN 0.235 nan 8.250 nan 0.000 0.496 71 P HA -0.053 nan 4.420 nan 0.000 0.335 71 P C -0.065 177.291 177.300 0.093 0.000 1.379 71 P CA 0.567 63.787 63.100 0.200 0.000 0.794 71 P CB 0.431 32.188 31.700 0.095 0.000 1.849 72 R N -2.725 117.808 120.500 0.055 0.000 3.218 72 R HA 0.335 4.675 4.340 -0.000 0.000 0.043 72 R C 0.383 176.689 176.300 0.009 0.000 0.800 72 R CA -0.240 55.877 56.100 0.029 0.000 2.748 72 R CB 0.317 30.635 30.300 0.030 0.000 1.285 72 R HN 0.342 nan 8.270 nan 0.000 0.496 73 M N 1.593 121.194 119.600 0.001 0.000 2.277 73 M HA 0.456 4.936 4.480 -0.000 0.000 0.282 73 M C -1.804 174.472 176.300 -0.040 0.000 1.074 73 M CA -0.427 54.859 55.300 -0.023 0.000 0.954 73 M CB 2.477 35.064 32.600 -0.021 0.000 1.672 73 M HN 0.336 nan 8.290 nan 0.000 0.471 74 E N 3.309 123.459 120.200 -0.082 0.000 2.442 74 E HA 0.773 5.123 4.350 -0.000 0.000 0.261 74 E C -1.991 174.485 176.600 -0.207 0.000 0.935 74 E CA -0.588 55.747 56.400 -0.108 0.000 0.856 74 E CB 2.710 32.354 29.700 -0.093 0.000 1.571 74 E HN 0.546 nan 8.360 nan 0.000 0.431 75 V N 0.711 120.481 119.914 -0.240 0.000 2.971 75 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 75 V C -0.621 175.224 176.094 -0.415 0.000 1.130 75 V CA -0.686 61.371 62.300 -0.404 0.000 0.964 75 V CB 2.154 33.815 31.823 -0.271 0.000 1.029 75 V HN 0.657 nan 8.190 nan 0.000 0.427 76 R N 0.709 120.770 120.500 -0.732 0.000 2.885 76 R HA 0.786 5.126 4.340 -0.000 0.000 0.260 76 R C -0.909 175.355 176.300 -0.060 0.000 1.107 76 R CA -0.695 55.263 56.100 -0.237 0.000 0.978 76 R CB 1.961 32.398 30.300 0.228 0.000 1.227 76 R HN 0.775 nan 8.270 nan 0.000 0.473 77 S N 0.474 116.386 115.700 0.353 0.000 2.541 77 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 77 S C -0.640 174.295 174.600 0.558 0.000 1.196 77 S CA -0.847 57.581 58.200 0.379 0.000 1.062 77 S CB 1.705 65.005 63.200 0.167 0.000 1.009 77 S HN 0.446 nan 8.310 nan 0.000 0.502 78 R N 0.875 121.610 120.500 0.392 0.000 2.740 78 R HA 0.515 4.855 4.340 -0.000 0.000 0.282 78 R C -1.336 174.913 176.300 -0.084 0.000 0.969 78 R CA -0.680 55.412 56.100 -0.014 0.000 0.918 78 R CB 0.853 31.060 30.300 -0.154 0.000 1.175 78 R HN 0.543 nan 8.270 nan 0.000 0.464 79 R N 3.103 123.515 120.500 -0.147 0.000 2.295 79 R HA 0.516 4.856 4.340 -0.000 0.000 0.324 79 R C -0.504 175.677 176.300 -0.199 0.000 0.968 79 R CA -0.556 55.474 56.100 -0.117 0.000 0.837 79 R CB 1.402 31.657 30.300 -0.075 0.000 1.133 79 R HN 0.590 nan 8.270 nan 0.000 0.450 80 V N 0.558 120.335 119.914 -0.229 0.000 5.699 80 V HA 0.160 4.280 4.120 -0.000 0.000 0.097 80 V C 1.312 177.316 176.094 -0.150 0.000 0.952 80 V CA 0.538 62.688 62.300 -0.251 0.000 1.203 80 V CB -0.486 31.077 31.823 -0.435 0.000 1.952 80 V HN 0.801 nan 8.190 nan 0.000 0.563 81 G N 0.611 109.318 108.800 -0.154 0.000 3.286 81 G HA2 0.369 4.329 3.960 -0.000 0.000 0.213 81 G HA3 0.369 4.329 3.960 -0.000 0.000 0.213 81 G C 1.012 175.956 174.900 0.072 0.000 1.274 81 G CA 0.858 45.958 45.100 0.000 0.000 1.218 81 G HN 1.646 nan 8.290 nan 0.000 0.504 82 G N -1.665 107.158 108.800 0.039 0.000 2.326 82 G HA2 0.343 4.303 3.960 -0.000 0.000 0.286 82 G HA3 0.343 4.303 3.960 -0.000 0.000 0.286 82 G C 0.160 175.125 174.900 0.108 0.000 1.096 82 G CA 0.355 45.486 45.100 0.052 0.000 1.003 82 G HN 1.849 nan 8.290 nan 0.000 0.503 83 A N -0.346 122.569 122.820 0.159 0.000 2.489 83 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 83 A C -0.706 177.078 177.584 0.334 0.000 1.004 83 A CA -0.027 52.163 52.037 0.255 0.000 0.626 83 A CB 0.513 19.700 19.000 0.311 0.000 1.345 83 A HN 1.737 nan 8.150 nan 0.000 0.447 84 N N 0.125 119.015 118.700 0.316 0.000 2.319 84 N HA 0.709 5.449 4.740 -0.000 0.000 0.305 84 N C -1.377 174.430 175.510 0.496 0.000 1.103 84 N CA -0.285 52.943 53.050 0.296 0.000 0.815 84 N CB 1.505 40.069 38.487 0.128 0.000 1.288 84 N HN 0.706 nan 8.380 nan 0.000 0.493 85 Y N -0.748 119.427 120.300 -0.208 0.000 2.512 85 Y HA 0.256 4.806 4.550 -0.000 0.000 0.348 85 Y C -0.146 175.498 175.900 -0.426 0.000 0.990 85 Y CA -1.381 56.336 58.100 -0.639 0.000 1.033 85 Y CB 2.237 40.265 38.460 -0.720 0.000 1.259 85 Y HN 0.208 nan 8.280 nan 0.000 0.461 86 Q N 2.938 122.491 119.800 -0.412 0.000 2.423 86 Q HA 0.269 4.609 4.340 -0.000 0.000 0.235 86 Q C -0.720 175.213 176.000 -0.113 0.000 1.100 86 Q CA -0.298 55.420 55.803 -0.142 0.000 0.908 86 Q CB 1.211 29.943 28.738 -0.009 0.000 1.312 86 Q HN 0.371 nan 8.270 nan 0.000 0.497 87 V N 5.559 125.313 119.914 -0.265 0.000 2.483 87 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 87 V C -2.005 173.723 176.094 -0.611 0.000 1.035 87 V CA -1.787 60.384 62.300 -0.216 0.000 0.896 87 V CB 1.893 33.838 31.823 0.204 0.000 0.986 87 V HN 0.553 nan 8.190 nan 0.000 0.447 88 P HA 0.550 nan 4.420 nan 0.000 0.280 88 P C -1.277 175.854 177.300 -0.282 0.000 1.272 88 P CA -0.509 62.380 63.100 -0.353 0.000 0.819 88 P CB 1.482 33.076 31.700 -0.176 0.000 1.122 89 M N -1.455 117.997 119.600 -0.246 0.000 2.471 89 M HA 0.398 4.878 4.480 -0.000 0.000 0.284 89 M C 0.313 176.577 176.300 -0.060 0.000 1.203 89 M CA -0.969 54.285 55.300 -0.076 0.000 0.915 89 M CB 0.721 33.325 32.600 0.006 0.000 1.734 89 M HN 0.048 nan 8.290 nan 0.000 0.485 90 E N 2.368 122.566 120.200 -0.004 0.000 2.059 90 E HA -0.036 4.314 4.350 -0.000 0.000 0.237 90 E C 0.265 176.854 176.600 -0.018 0.000 1.023 90 E CA 2.810 59.208 56.400 -0.004 0.000 0.918 90 E CB -0.171 29.539 29.700 0.017 0.000 0.824 90 E HN 0.841 nan 8.360 nan 0.000 0.534 91 V N -0.870 119.041 119.914 -0.005 0.000 5.699 91 V HA -0.123 3.997 4.120 -0.000 0.000 0.361 91 V C -0.402 175.689 176.094 -0.005 0.000 1.209 91 V CA 0.035 62.325 62.300 -0.017 0.000 2.025 91 V CB -1.838 29.965 31.823 -0.034 0.000 0.128 91 V HN 0.496 nan 8.190 nan 0.000 0.460 92 S N 1.889 117.596 115.700 0.011 0.000 2.734 92 S HA -0.063 4.407 4.470 -0.000 0.000 0.330 92 S C -0.226 174.379 174.600 0.007 0.000 1.230 92 S CA 0.565 58.773 58.200 0.014 0.000 1.009 92 S CB 0.038 63.251 63.200 0.022 0.000 0.685 92 S HN 0.578 nan 8.310 nan 0.000 0.468 93 P HA -0.320 nan 4.420 nan 0.000 0.207 93 P C 1.587 178.891 177.300 0.007 0.000 0.954 93 P CA 1.851 64.958 63.100 0.012 0.000 0.990 93 P CB -0.242 31.468 31.700 0.016 0.000 0.721 94 R N 0.613 121.118 120.500 0.009 0.000 2.327 94 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 94 R C 2.556 178.853 176.300 -0.005 0.000 1.085 94 R CA 2.975 59.078 56.100 0.006 0.000 0.890 94 R CB -1.846 28.458 30.300 0.006 0.000 0.983 94 R HN 0.214 nan 8.270 nan 0.000 0.419 95 R N -0.343 120.148 120.500 -0.015 0.000 2.075 95 R HA -0.182 4.158 4.340 -0.000 0.000 0.230 95 R C 2.440 178.711 176.300 -0.050 0.000 1.140 95 R CA 2.097 58.174 56.100 -0.040 0.000 0.928 95 R CB -0.628 29.642 30.300 -0.050 0.000 0.834 95 R HN 0.566 nan 8.270 nan 0.000 0.429 96 Q N 0.142 119.921 119.800 -0.035 0.000 2.188 96 Q HA -0.379 3.961 4.340 -0.000 0.000 0.217 96 Q C 2.057 178.055 176.000 -0.002 0.000 1.018 96 Q CA 2.753 58.545 55.803 -0.017 0.000 0.910 96 Q CB -0.147 28.596 28.738 0.009 0.000 0.979 96 Q HN 0.573 nan 8.270 nan 0.000 0.413 97 Q N -0.866 118.933 119.800 -0.001 0.000 1.858 97 Q HA -0.169 4.171 4.340 -0.000 0.000 0.224 97 Q C 2.001 178.002 176.000 0.002 0.000 0.980 97 Q CA 1.919 57.727 55.803 0.007 0.000 0.868 97 Q CB -0.312 28.433 28.738 0.012 0.000 0.920 97 Q HN 0.350 nan 8.270 nan 0.000 0.427 98 S N 0.762 116.459 115.700 -0.004 0.000 2.425 98 S HA -0.271 4.199 4.470 -0.000 0.000 0.256 98 S C 1.845 176.436 174.600 -0.014 0.000 1.101 98 S CA 2.000 60.197 58.200 -0.005 0.000 1.188 98 S CB -0.666 62.522 63.200 -0.021 0.000 1.085 98 S HN 0.442 nan 8.310 nan 0.000 0.439 99 L N 0.360 121.539 121.223 -0.072 0.000 2.209 99 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 99 L C 2.689 179.548 176.870 -0.018 0.000 1.094 99 L CA 0.802 55.557 54.840 -0.142 0.000 0.790 99 L CB -0.631 41.209 42.059 -0.366 0.000 0.932 99 L HN 0.391 nan 8.230 nan 0.000 0.447 100 A N 0.314 123.177 122.820 0.071 0.000 1.892 100 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 100 A C 2.237 179.958 177.584 0.229 0.000 1.188 100 A CA 1.976 54.207 52.037 0.324 0.000 0.631 100 A CB -0.841 18.266 19.000 0.180 0.000 0.822 100 A HN 0.430 nan 8.150 nan 0.000 0.447 101 L N -0.832 120.447 121.223 0.093 0.000 1.943 101 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 101 L C 2.748 179.696 176.870 0.130 0.000 1.074 101 L CA 2.331 57.204 54.840 0.055 0.000 0.759 101 L CB -0.458 41.641 42.059 0.066 0.000 0.888 101 L HN 0.568 nan 8.230 nan 0.000 0.433 102 R N -0.682 119.901 120.500 0.138 0.000 2.143 102 R HA -0.306 4.034 4.340 -0.000 0.000 0.239 102 R C 2.150 178.583 176.300 0.221 0.000 1.126 102 R CA 2.636 58.827 56.100 0.153 0.000 0.927 102 R CB -0.916 29.433 30.300 0.082 0.000 0.860 102 R HN 0.549 nan 8.270 nan 0.000 0.433 103 W N 1.108 122.411 121.300 0.005 0.000 2.286 103 W HA -0.337 4.323 4.660 -0.000 0.000 0.341 103 W C 2.172 178.683 176.519 -0.013 0.000 1.359 103 W CA 2.152 59.492 57.345 -0.007 0.000 1.269 103 W CB -1.226 28.220 29.460 -0.023 0.000 1.123 103 W HN 0.241 nan 8.180 nan 0.000 0.467 104 L N -0.630 120.704 121.223 0.185 0.000 1.965 104 L HA -0.373 3.967 4.340 -0.000 0.000 0.226 104 L C 2.361 179.251 176.870 0.034 0.000 1.083 104 L CA 2.453 57.291 54.840 -0.004 0.000 0.790 104 L CB -1.904 40.090 42.059 -0.108 0.000 0.898 104 L HN -0.122 nan 8.230 nan 0.000 0.439 105 V N -0.597 119.374 119.914 0.095 0.000 2.242 105 V HA -0.417 3.703 4.120 -0.000 0.000 0.257 105 V C 2.507 178.683 176.094 0.137 0.000 1.073 105 V CA 2.405 64.830 62.300 0.208 0.000 1.058 105 V CB -0.768 31.243 31.823 0.313 0.000 0.664 105 V HN 0.466 nan 8.190 nan 0.000 0.451 106 Q N -0.263 119.615 119.800 0.129 0.000 1.927 106 Q HA -0.174 4.166 4.340 -0.000 0.000 0.210 106 Q C 2.383 178.419 176.000 0.060 0.000 1.001 106 Q CA 2.423 58.287 55.803 0.102 0.000 0.862 106 Q CB -1.165 27.653 28.738 0.133 0.000 0.934 106 Q HN 0.629 nan 8.270 nan 0.000 0.420 107 A N 0.406 123.245 122.820 0.032 0.000 1.954 107 A HA -0.315 4.005 4.320 -0.000 0.000 0.222 107 A C 2.175 179.758 177.584 -0.002 0.000 1.199 107 A CA 2.692 54.719 52.037 -0.016 0.000 0.657 107 A CB -1.417 17.530 19.000 -0.088 0.000 0.823 107 A HN 0.503 nan 8.150 nan 0.000 0.463 108 A N 0.242 123.068 122.820 0.010 0.000 1.837 108 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 108 A C 1.862 179.463 177.584 0.029 0.000 1.210 108 A CA 1.780 53.830 52.037 0.021 0.000 0.632 108 A CB -1.025 18.002 19.000 0.045 0.000 0.843 108 A HN 0.664 nan 8.150 nan 0.000 0.448 109 N N -0.284 118.444 118.700 0.048 0.000 2.202 109 N HA -0.255 4.485 4.740 -0.000 0.000 0.197 109 N C 1.780 177.305 175.510 0.025 0.000 0.995 109 N CA 1.767 54.841 53.050 0.040 0.000 0.894 109 N CB -0.328 38.188 38.487 0.049 0.000 1.010 109 N HN 0.542 nan 8.380 nan 0.000 0.453 110 Q N 1.053 120.868 119.800 0.024 0.000 2.016 110 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 110 Q C 0.695 176.703 176.000 0.014 0.000 0.978 110 Q CA 0.694 56.507 55.803 0.017 0.000 0.833 110 Q CB -0.300 28.445 28.738 0.012 0.000 0.895 110 Q HN 0.419 nan 8.270 nan 0.000 0.427 111 R N 1.007 121.516 120.500 0.015 0.000 2.591 111 R HA -0.165 4.175 4.340 -0.000 0.000 0.286 111 R C -1.596 174.720 176.300 0.027 0.000 0.975 111 R CA 0.203 56.319 56.100 0.026 0.000 1.089 111 R CB -0.889 29.431 30.300 0.033 0.000 0.921 111 R HN 0.227 nan 8.270 nan 0.000 0.437 112 P HA -0.108 nan 4.420 nan 0.000 0.273 112 P C -0.356 176.959 177.300 0.025 0.000 1.324 112 P CA 0.296 63.425 63.100 0.048 0.000 0.728 112 P CB -0.249 31.497 31.700 0.075 0.000 1.614 113 E N -0.178 120.053 120.200 0.051 0.000 6.621 113 E HA -0.278 4.072 4.350 -0.000 0.000 0.170 113 E C 0.149 176.743 176.600 -0.010 0.000 1.500 113 E CA 1.138 57.547 56.400 0.014 0.000 2.608 113 E CB -1.196 28.439 29.700 -0.108 0.000 1.864 113 E HN 0.411 nan 8.360 nan 0.000 0.419 114 R N -0.394 120.094 120.500 -0.020 0.000 2.513 114 R HA 0.243 4.583 4.340 -0.000 0.000 0.245 114 R C 0.337 176.624 176.300 -0.021 0.000 0.908 114 R CA -0.052 56.041 56.100 -0.012 0.000 1.023 114 R CB 0.708 31.009 30.300 0.001 0.000 1.338 114 R HN 0.290 nan 8.270 nan 0.000 0.575 115 R N 0.300 120.776 120.500 -0.041 0.000 2.387 115 R HA 0.420 4.760 4.340 -0.000 0.000 0.314 115 R C 0.602 176.869 176.300 -0.055 0.000 0.958 115 R CA -0.101 55.977 56.100 -0.036 0.000 0.846 115 R CB 1.584 31.870 30.300 -0.024 0.000 1.147 115 R HN 0.011 nan 8.270 nan 0.000 0.447 116 A N 3.105 125.909 122.820 -0.026 0.000 1.870 116 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 116 A C 2.187 179.761 177.584 -0.016 0.000 1.224 116 A CA 2.508 54.538 52.037 -0.011 0.000 0.650 116 A CB -1.002 18.004 19.000 0.011 0.000 0.836 116 A HN 0.873 nan 8.150 nan 0.000 0.454 117 A N -0.812 122.007 122.820 -0.002 0.000 1.915 117 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 117 A C 2.264 179.818 177.584 -0.051 0.000 1.198 117 A CA 2.587 54.627 52.037 0.005 0.000 0.647 117 A CB -1.396 17.614 19.000 0.017 0.000 0.825 117 A HN 0.713 nan 8.150 nan 0.000 0.456 118 V N -0.314 119.533 119.914 -0.113 0.000 2.250 118 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 118 V C 2.600 178.401 176.094 -0.489 0.000 1.060 118 V CA 2.647 64.776 62.300 -0.285 0.000 1.030 118 V CB -0.933 30.698 31.823 -0.320 0.000 0.643 118 V HN 0.634 nan 8.190 nan 0.000 0.445 119 R N -0.316 119.987 120.500 -0.329 0.000 2.094 119 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 119 R C 2.299 178.561 176.300 -0.064 0.000 1.137 119 R CA 2.227 58.205 56.100 -0.204 0.000 0.943 119 R CB -0.444 29.807 30.300 -0.082 0.000 0.850 119 R HN 0.522 nan 8.270 nan 0.000 0.433 120 I N 0.501 121.073 120.570 0.004 0.000 2.194 120 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 120 I C 2.473 178.606 176.117 0.027 0.000 1.093 120 I CA 1.367 62.708 61.300 0.068 0.000 1.355 120 I CB -0.644 37.449 38.000 0.155 0.000 1.046 120 I HN 0.329 nan 8.210 nan 0.000 0.413 121 A N 0.683 123.516 122.820 0.022 0.000 1.848 121 A HA -0.261 4.059 4.320 -0.000 0.000 0.211 121 A C 2.063 179.724 177.584 0.128 0.000 1.225 121 A CA 1.923 54.001 52.037 0.068 0.000 0.637 121 A CB -1.542 17.525 19.000 0.112 0.000 0.867 121 A HN 0.464 nan 8.150 nan 0.000 0.463 122 H N -0.959 118.105 119.070 -0.009 0.000 2.294 122 H HA -0.318 4.238 4.556 -0.000 0.000 0.282 122 H C 2.210 177.520 175.328 -0.031 0.000 1.128 122 H CA 2.030 58.068 56.048 -0.017 0.000 1.161 122 H CB -0.129 29.627 29.762 -0.011 0.000 1.354 122 H HN 0.723 nan 8.280 nan 0.000 0.474 123 E N 0.977 121.244 120.200 0.111 0.000 1.998 123 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 123 E C 2.382 178.968 176.600 -0.023 0.000 1.003 123 E CA 0.982 57.392 56.400 0.017 0.000 0.829 123 E CB -0.442 29.250 29.700 -0.013 0.000 0.777 123 E HN 0.354 nan 8.360 nan 0.000 0.460 124 L N 0.068 121.266 121.223 -0.042 0.000 2.123 124 L HA -0.347 3.993 4.340 -0.000 0.000 0.217 124 L C 2.342 179.187 176.870 -0.041 0.000 1.081 124 L CA 1.917 56.715 54.840 -0.070 0.000 0.772 124 L CB -0.298 41.730 42.059 -0.052 0.000 0.890 124 L HN 0.420 nan 8.230 nan 0.000 0.437 125 M N -1.089 118.505 119.600 -0.011 0.000 2.218 125 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 125 M C 1.717 177.999 176.300 -0.030 0.000 1.081 125 M CA 2.122 57.414 55.300 -0.012 0.000 1.100 125 M CB -1.167 31.432 32.600 -0.002 0.000 1.258 125 M HN 0.027 nan 8.290 nan 0.000 0.438 126 D N 1.178 121.559 120.400 -0.031 0.000 2.220 126 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 126 D C 1.916 178.180 176.300 -0.060 0.000 1.001 126 D CA 1.870 55.843 54.000 -0.045 0.000 0.875 126 D CB -0.286 40.488 40.800 -0.044 0.000 0.921 126 D HN 0.489 nan 8.370 nan 0.000 0.454 127 A N 0.763 123.541 122.820 -0.070 0.000 1.832 127 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 127 A C 2.321 179.861 177.584 -0.073 0.000 1.204 127 A CA 1.874 53.857 52.037 -0.090 0.000 0.606 127 A CB -1.145 17.785 19.000 -0.116 0.000 0.849 127 A HN 0.217 nan 8.150 nan 0.000 0.445 128 A N -0.207 122.576 122.820 -0.062 0.000 1.948 128 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 128 A C 2.061 179.624 177.584 -0.034 0.000 1.177 128 A CA 2.086 54.097 52.037 -0.042 0.000 0.636 128 A CB -0.599 18.388 19.000 -0.023 0.000 0.815 128 A HN 0.705 nan 8.150 nan 0.000 0.449 129 E N -0.332 119.847 120.200 -0.035 0.000 1.996 129 E HA 0.055 4.405 4.350 -0.000 0.000 0.197 129 E C 0.974 177.553 176.600 -0.036 0.000 1.002 129 E CA 1.546 57.927 56.400 -0.032 0.000 0.840 129 E CB -0.287 29.393 29.700 -0.034 0.000 0.786 129 E HN 0.734 nan 8.360 nan 0.000 0.469 130 G N 0.916 109.689 108.800 -0.046 0.000 3.583 130 G HA2 0.103 4.063 3.960 -0.000 0.000 0.233 130 G HA3 0.103 4.063 3.960 -0.000 0.000 0.233 130 G C -1.095 173.771 174.900 -0.055 0.000 3.737 130 G CA -0.028 45.042 45.100 -0.049 0.000 0.625 130 G HN 0.411 nan 8.290 nan 0.000 0.309 131 K N -0.916 119.444 120.400 -0.067 0.000 2.768 131 K HA 0.591 4.911 4.320 -0.000 0.000 0.288 131 K C -0.493 176.060 176.600 -0.079 0.000 1.128 131 K CA -0.321 55.924 56.287 -0.070 0.000 0.987 131 K CB 1.064 33.531 32.500 -0.055 0.000 1.377 131 K HN 1.859 nan 8.250 nan 0.000 0.409 132 G N 0.621 109.365 108.800 -0.093 0.000 2.352 132 G HA2 0.367 4.327 3.960 -0.000 0.000 0.305 132 G HA3 0.367 4.327 3.960 -0.000 0.000 0.305 132 G C 0.554 175.377 174.900 -0.128 0.000 1.537 132 G CA -0.167 44.876 45.100 -0.096 0.000 0.959 132 G HN 0.948 nan 8.290 nan 0.000 0.668 133 G N 0.316 109.051 108.800 -0.108 0.000 2.597 133 G HA2 0.099 4.059 3.960 -0.000 0.000 0.222 133 G HA3 0.099 4.059 3.960 -0.000 0.000 0.222 133 G C 1.934 176.699 174.900 -0.225 0.000 1.135 133 G CA 3.114 48.138 45.100 -0.127 0.000 0.759 133 G HN 1.920 nan 8.290 nan 0.000 0.595 134 A N 0.172 122.849 122.820 -0.238 0.000 2.279 134 A HA 0.051 4.371 4.320 -0.000 0.000 0.190 134 A C 2.481 179.765 177.584 -0.499 0.000 1.210 134 A CA 2.420 54.240 52.037 -0.361 0.000 0.768 134 A CB -1.138 17.718 19.000 -0.240 0.000 0.887 134 A HN 0.670 nan 8.150 nan 0.000 0.530 135 V N 0.930 120.632 119.914 -0.353 0.000 2.495 135 V HA -0.347 3.773 4.120 -0.000 0.000 0.260 135 V C 2.551 178.443 176.094 -0.336 0.000 1.097 135 V CA 2.561 64.670 62.300 -0.319 0.000 1.105 135 V CB -1.052 30.662 31.823 -0.182 0.000 0.678 135 V HN 0.596 nan 8.190 nan 0.000 0.469 136 K N 0.942 121.164 120.400 -0.296 0.000 1.965 136 K HA -0.199 4.121 4.320 -0.000 0.000 0.220 136 K C 2.191 178.625 176.600 -0.277 0.000 1.046 136 K CA 1.991 58.141 56.287 -0.229 0.000 0.974 136 K CB -0.469 31.926 32.500 -0.174 0.000 0.738 136 K HN 0.473 nan 8.250 nan 0.000 0.444 137 K N 1.184 121.373 120.400 -0.352 0.000 2.189 137 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 137 K C 2.168 178.567 176.600 -0.334 0.000 1.046 137 K CA 1.540 57.653 56.287 -0.290 0.000 0.928 137 K CB -0.169 32.116 32.500 -0.358 0.000 0.720 137 K HN 0.229 nan 8.250 nan 0.000 0.458 138 K N 1.808 121.721 120.400 -0.812 0.000 1.970 138 K HA -0.246 4.074 4.320 -0.000 0.000 0.225 138 K C 1.786 178.371 176.600 -0.025 0.000 1.045 138 K CA 2.323 58.252 56.287 -0.597 0.000 1.002 138 K CB -0.139 32.000 32.500 -0.601 0.000 0.743 138 K HN 0.041 nan 8.250 nan 0.000 0.445 139 E N 1.253 121.411 120.200 -0.070 0.000 2.284 139 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 139 E C 1.530 178.139 176.600 0.016 0.000 1.008 139 E CA 1.793 58.190 56.400 -0.006 0.000 0.829 139 E CB -0.326 29.356 29.700 -0.031 0.000 0.744 139 E HN 0.440 nan 8.360 nan 0.000 0.491 140 D N 0.341 120.742 120.400 0.000 0.000 2.137 140 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 140 D C 1.998 178.341 176.300 0.072 0.000 0.993 140 D CA 1.791 55.807 54.000 0.025 0.000 0.846 140 D CB -0.600 40.210 40.800 0.017 0.000 0.990 140 D HN 0.082 nan 8.370 nan 0.000 0.448 141 V N 0.945 120.950 119.914 0.151 0.000 2.380 141 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 141 V C 2.072 178.222 176.094 0.093 0.000 1.063 141 V CA 1.804 64.194 62.300 0.150 0.000 1.055 141 V CB -0.720 31.252 31.823 0.248 0.000 0.657 141 V HN 0.223 nan 8.190 nan 0.000 0.455 142 E N 0.896 121.162 120.200 0.109 0.000 1.987 142 E HA -0.297 4.053 4.350 -0.000 0.000 0.214 142 E C 2.244 178.858 176.600 0.022 0.000 1.012 142 E CA 2.104 58.541 56.400 0.061 0.000 0.881 142 E CB -0.302 29.432 29.700 0.057 0.000 0.806 142 E HN 0.624 nan 8.360 nan 0.000 0.516 143 R N 0.577 121.086 120.500 0.015 0.000 2.193 143 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 143 R C 2.063 178.363 176.300 0.000 0.000 1.110 143 R CA 0.982 57.082 56.100 0.001 0.000 0.988 143 R CB -0.592 29.706 30.300 -0.003 0.000 0.871 143 R HN 0.222 nan 8.270 nan 0.000 0.458 144 M N 1.171 120.778 119.600 0.012 0.000 2.226 144 M HA -0.091 4.389 4.480 -0.000 0.000 0.257 144 M C 1.157 177.455 176.300 -0.003 0.000 1.070 144 M CA 1.953 57.260 55.300 0.011 0.000 1.087 144 M CB -1.024 31.591 32.600 0.027 0.000 1.278 144 M HN 0.365 nan 8.290 nan 0.000 0.426 145 A N -0.125 122.686 122.820 -0.014 0.000 2.366 145 A HA 0.183 4.503 4.320 -0.000 0.000 0.250 145 A C 1.256 178.817 177.584 -0.038 0.000 1.099 145 A CA 0.717 52.728 52.037 -0.044 0.000 0.794 145 A CB 0.285 19.241 19.000 -0.075 0.000 1.056 145 A HN 0.676 nan 8.150 nan 0.000 0.499 146 E N -1.696 118.473 120.200 -0.052 0.000 4.851 146 E HA -0.329 4.021 4.350 -0.000 0.000 0.191 146 E C 1.340 177.919 176.600 -0.035 0.000 0.953 146 E CA 2.429 58.802 56.400 -0.046 0.000 2.275 146 E CB -2.088 27.590 29.700 -0.037 0.000 1.723 146 E HN 1.632 nan 8.360 nan 0.000 0.514 147 A N 1.275 124.082 122.820 -0.022 0.000 1.915 147 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 147 A C 1.344 178.912 177.584 -0.026 0.000 1.198 147 A CA 2.177 54.202 52.037 -0.020 0.000 0.647 147 A CB -1.053 17.943 19.000 -0.006 0.000 0.825 147 A HN 0.526 nan 8.150 nan 0.000 0.456 148 N N -0.089 118.616 118.700 0.009 0.000 3.127 148 N HA 0.267 5.007 4.740 -0.000 0.000 0.317 148 N C 0.705 176.211 175.510 -0.006 0.000 1.242 148 N CA 0.082 53.173 53.050 0.068 0.000 1.203 148 N CB 0.069 38.694 38.487 0.229 0.000 1.462 148 N HN 0.482 nan 8.380 nan 0.000 0.546 149 R N 1.418 121.868 120.500 -0.084 0.000 2.149 149 R HA -0.005 4.335 4.340 -0.000 0.000 0.177 149 R C 1.992 178.172 176.300 -0.200 0.000 0.933 149 R CA 1.527 57.560 56.100 -0.112 0.000 1.168 149 R CB -0.764 29.477 30.300 -0.099 0.000 0.669 149 R HN 0.345 nan 8.270 nan 0.000 0.554 150 A N -0.038 122.628 122.820 -0.257 0.000 1.792 150 A HA -0.388 3.932 4.320 -0.000 0.000 0.277 150 A C 2.217 179.309 177.584 -0.820 0.000 2.778 150 A CA 2.630 54.420 52.037 -0.413 0.000 0.839 150 A CB -1.948 16.837 19.000 -0.359 0.000 0.828 150 A HN 0.708 nan 8.150 nan 0.000 0.533 151 Y N -0.697 119.292 120.300 -0.518 0.000 2.132 151 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 151 Y C 2.972 178.547 175.900 -0.542 0.000 1.193 151 Y CA 1.055 58.874 58.100 -0.467 0.000 1.157 151 Y CB -0.524 37.920 38.460 -0.027 0.000 0.966 151 Y HN 0.531 nan 8.280 nan 0.000 0.511 152 A N 0.965 123.660 122.820 -0.209 0.000 1.923 152 A HA -0.359 3.961 4.320 -0.000 0.000 0.222 152 A C 1.807 179.351 177.584 -0.066 0.000 1.258 152 A CA 2.393 54.358 52.037 -0.121 0.000 0.670 152 A CB -1.805 17.132 19.000 -0.104 0.000 0.834 152 A HN 0.800 nan 8.150 nan 0.000 0.470 153 H N -3.211 115.814 119.070 -0.076 0.000 2.561 153 H HA -0.122 4.434 4.556 -0.000 0.000 0.289 153 H C 1.288 176.655 175.328 0.065 0.000 1.054 153 H CA 1.108 57.126 56.048 -0.051 0.000 1.210 153 H CB -0.540 29.154 29.762 -0.114 0.000 1.353 153 H HN 0.771 nan 8.280 nan 0.000 0.601 154 Y N 0.567 121.073 120.300 0.344 0.000 2.511 154 Y HA 0.065 4.615 4.550 -0.000 0.000 0.279 154 Y C 0.974 177.012 175.900 0.229 0.000 1.157 154 Y CA -0.551 57.720 58.100 0.285 0.000 1.300 154 Y CB 0.344 38.953 38.460 0.249 0.000 1.052 154 Y HN 0.040 nan 8.280 nan 0.000 0.529 155 R N -0.773 119.959 120.500 0.388 0.000 3.936 155 R HA -0.258 4.082 4.340 -0.000 0.000 0.451 155 R C -0.984 175.636 176.300 0.533 0.000 0.241 155 R CA 0.587 56.887 56.100 0.333 0.000 1.423 155 R CB -1.288 29.136 30.300 0.207 0.000 1.085 155 R HN 0.559 nan 8.270 nan 0.000 0.524 156 W N 0.000 121.323 121.300 0.038 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.355 57.345 0.016 0.000 1.226 156 W CB 0.000 29.469 29.460 0.015 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535